
============ PROCESS INFORMATION =============
Upper bound for b 0.020000
low bound for b 0.010000
Upper bound for a 3.000000
low bound for a 1.500000
||=====================Job description====================================||
You will get an output cif file for a list of dictionary restraints
based on the input cif file
Your input cif file : Test_ORN_TMP/Test_ORN_mol_0.cif
Your monomer name : ORN
The output dictionary file(cif) : Test_ORN_TMP/Test_ORN_mol_0_cod.rst
||========================================================================||
workMode 11
NBDepth	1
PeptidesOnly	yes
inCifName	Test_ORN_TMP/Test_ORN_mol_0.cif
lAS	1.500000
lBS	0.010000
libMolTabDir	/Users/flong/CCP4/ccp4-8.0/share/acedrg/tables
monoRootName	ORN
uAS	3.000000
uBS	0.020000
userOutName	Test_ORN_TMP/Test_ORN_mol_0_cod.rst
N is a organic atom 
CA is a organic atom 
CB is a organic atom 
CG is a organic atom 
CD is a organic atom 
NE is a organic atom 
C is a organic atom 
O is a organic atom 
OXT is a organic atom 
H is a organic atom 
H2 is a organic atom 
H3 is a organic atom 
HA is a organic atom 
HB2 is a organic atom 
HB3 is a organic atom 
HG2 is a organic atom 
HG3 is a organic atom 
HD2 is a organic atom 
HD3 is a organic atom 
HE1 is a organic atom 
HE2 is a organic atom 

Atom 0 : 
Its ID : N
Its Chemical Type : N
Its CCP4 chemical type N
Its bonding index : 3
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CA
H
H2
H3
The coords for the atom are : 
60.2014
198.382
50.6622

Atom 1 : 
Its ID : CA
Its Chemical Type : C
Its CCP4 chemical type C
Its bonding index : 3
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
N
CB
C
HA
The coords for the atom are : 
59.056
198.271
49.7463

Atom 2 : 
Its ID : CB
Its Chemical Type : C
Its CCP4 chemical type C
Its bonding index : 3
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CA
CG
HB2
HB3
The coords for the atom are : 
58.2862
196.945
49.9503

Atom 3 : 
Its ID : CG
Its Chemical Type : C
Its CCP4 chemical type C
Its bonding index : 3
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CB
CD
HG2
HG3
The coords for the atom are : 
57.6599
196.795
51.3478

Atom 4 : 
Its ID : CD
Its Chemical Type : C
Its CCP4 chemical type C
Its bonding index : 3
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CG
NE
HD2
HD3
The coords for the atom are : 
56.82
195.512
51.4368

Atom 5 : 
Its ID : NE
Its Chemical Type : N
Its CCP4 chemical type N
Its bonding index : 3
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CD
HE1
HE2
The coords for the atom are : 
56.2308
195.353
52.7647

Atom 6 : 
Its ID : C
Its Chemical Type : C
Its CCP4 chemical type C
Its bonding index : 2
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CA
O
OXT
The coords for the atom are : 
58.1355
199.464
49.8488

Atom 7 : 
Its ID : O
Its Chemical Type : O
Its CCP4 chemical type O
Its bonding index : 2
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
C
The coords for the atom are : 
58.3185
200.355
50.7218

Atom 8 : 
Its ID : OXT
Its Chemical Type : O
Its CCP4 chemical type O
Its bonding index : 2
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
C
The coords for the atom are : 
57.0731
199.591
48.9623

Atom 9 : 
Its ID : H
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
N
The coords for the atom are : 
59.8866
198.501
51.652

Atom 10 : 
Its ID : H2
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
N
The coords for the atom are : 
60.7989
197.526
50.592

Atom 11 : 
Its ID : H3
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
N
The coords for the atom are : 
60.7852
199.207
50.3933

Atom 12 : 
Its ID : HA
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CA
The coords for the atom are : 
59.4514
198.26
48.7057

Atom 13 : 
Its ID : HB2
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CB
The coords for the atom are : 
57.4856
196.877
49.1807

Atom 14 : 
Its ID : HB3
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CB
The coords for the atom are : 
58.9809
196.095
49.7717

Atom 15 : 
Its ID : HG2
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CG
The coords for the atom are : 
58.4625
196.748
52.1141

Atom 16 : 
Its ID : HG3
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CG
The coords for the atom are : 
57.0091
197.669
51.5663

Atom 17 : 
Its ID : HD2
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CD
The coords for the atom are : 
56.0039
195.544
50.6823

Atom 18 : 
Its ID : HD3
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
CD
The coords for the atom are : 
57.4585
194.629
51.2173

Atom 19 : 
Its ID : HE1
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
NE
The coords for the atom are : 
56.9989
195.326
53.4743

Atom 20 : 
Its ID : HE2
Its Chemical Type : H
Its CCP4 chemical type H
Its bonding index : 0
Its residue Name: ORN
Its formal charge 0
Its connected atoms are : 
NE
The coords for the atom are : 
55.6355
196.188
52.9725
For Bond : 0
It is in Residue: ORN
Its component atom1 N
Its component atom2 CA
its order : SINGLE
For Bond : 1
It is in Residue: ORN
Its component atom1 CA
Its component atom2 CB
its order : SINGLE
For Bond : 2
It is in Residue: ORN
Its component atom1 CA
Its component atom2 C
its order : SINGLE
For Bond : 3
It is in Residue: ORN
Its component atom1 CB
Its component atom2 CG
its order : SINGLE
For Bond : 4
It is in Residue: ORN
Its component atom1 CG
Its component atom2 CD
its order : SINGLE
For Bond : 5
It is in Residue: ORN
Its component atom1 CD
Its component atom2 NE
its order : SINGLE
For Bond : 6
It is in Residue: ORN
Its component atom1 C
Its component atom2 O
its order : DOUBLE
For Bond : 7
It is in Residue: ORN
Its component atom1 C
Its component atom2 OXT
its order : SINGLE
For Bond : 8
It is in Residue: ORN
Its component atom1 N
Its component atom2 H
its order : SINGLE
For Bond : 9
It is in Residue: ORN
Its component atom1 N
Its component atom2 H2
its order : SINGLE
For Bond : 10
It is in Residue: ORN
Its component atom1 N
Its component atom2 H3
its order : SINGLE
For Bond : 11
It is in Residue: ORN
Its component atom1 CA
Its component atom2 HA
its order : SINGLE
For Bond : 12
It is in Residue: ORN
Its component atom1 CB
Its component atom2 HB2
its order : SINGLE
For Bond : 13
It is in Residue: ORN
Its component atom1 CB
Its component atom2 HB3
its order : SINGLE
For Bond : 14
It is in Residue: ORN
Its component atom1 CG
Its component atom2 HG2
its order : SINGLE
For Bond : 15
It is in Residue: ORN
Its component atom1 CG
Its component atom2 HG3
its order : SINGLE
For Bond : 16
It is in Residue: ORN
Its component atom1 CD
Its component atom2 HD2
its order : SINGLE
For Bond : 17
It is in Residue: ORN
Its component atom1 CD
Its component atom2 HD3
its order : SINGLE
For Bond : 18
It is in Residue: ORN
Its component atom1 NE
Its component atom2 HE1
its order : SINGLE
For Bond : 19
It is in Residue: ORN
Its component atom1 NE
Its component atom2 HE2
its order : SINGLE
The torsions in following bonds are set in ring section 
Atom Name N bonding index 3
Its element type N

 Its ccp4 type NT3
Atom Name CA bonding index 3
Its element type C

 Its ccp4 type CH1
Atom Name CB bonding index 3
Its element type C

 Its ccp4 type CH2
Atom Name CG bonding index 3
Its element type C

 Its ccp4 type CH2
Atom Name CD bonding index 3
Its element type C

 Its ccp4 type CH2
Atom Name NE bonding index 3
Its element type N

 Its ccp4 type N32
Atom Name C bonding index 2
Its element type C

 Its ccp4 type C
Atom Name O bonding index 2
Its element type O

 Its ccp4 type O
Atom Name OXT bonding index 2
Its element type O

 Its ccp4 type OC
atom  : N
CA add to OrgNB 
H add to OrgNB 
H2 add to OrgNB 
H3 add to OrgNB 
orgNB : 4
EX    : 0
atom  : CA
N add to OrgNB 
CB add to OrgNB 
C add to OrgNB 
HA add to OrgNB 
orgNB : 4
EX    : 0
atom  : CB
CA add to OrgNB 
CG add to OrgNB 
HB2 add to OrgNB 
HB3 add to OrgNB 
orgNB : 4
EX    : 0
atom  : CG
CB add to OrgNB 
CD add to OrgNB 
HG2 add to OrgNB 
HG3 add to OrgNB 
orgNB : 4
EX    : 0
atom  : CD
CG add to OrgNB 
NE add to OrgNB 
HD2 add to OrgNB 
HD3 add to OrgNB 
orgNB : 4
EX    : 0
atom  : NE
CD add to OrgNB 
HE1 add to OrgNB 
HE2 add to OrgNB 
orgNB : 3
EX    : 0
atom  : C
CA add to OrgNB 
O add to OrgNB 
OXT add to OrgNB 
orgNB : 3
EX    : 1
atom  : O
C add to OrgNB 
orgNB : 1
EX    : 1
atom  : OXT
C add to OrgNB 
orgNB : 1
EX    : 0
atom  : H
N add to OrgNB 
orgNB : 1
EX    : 0
atom  : H2
N add to OrgNB 
orgNB : 1
EX    : 0
atom  : H3
N add to OrgNB 
orgNB : 1
EX    : 0
atom  : HA
CA add to OrgNB 
orgNB : 1
EX    : 0
atom  : HB2
CB add to OrgNB 
orgNB : 1
EX    : 0
atom  : HB3
CB add to OrgNB 
orgNB : 1
EX    : 0
atom  : HG2
CG add to OrgNB 
orgNB : 1
EX    : 0
atom  : HG3
CG add to OrgNB 
orgNB : 1
EX    : 0
atom  : HD2
CD add to OrgNB 
orgNB : 1
EX    : 0
atom  : HD3
CD add to OrgNB 
orgNB : 1
EX    : 0
atom  : HE1
NE add to OrgNB 
orgNB : 1
EX    : 0
atom  : HE2
NE add to OrgNB 
orgNB : 1
EX    : 0
For atom N : 
it connects 4 atom(s) 
its formal charge is 1
its number of EX electrons is 0
For atom CA : 
it connects 4 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom CB : 
it connects 4 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom CG : 
it connects 4 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom CD : 
it connects 4 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom NE : 
it connects 3 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom C : 
it connects 3 atom(s) 
its formal charge is 0
its number of EX electrons is 1
For atom O : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 1
For atom OXT : 
it connects 1 atom(s) 
its formal charge is -1
its number of EX electrons is 0
For atom H : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom H2 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom H3 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HA : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HB2 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HB3 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HG2 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HG3 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HD2 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HD3 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HE1 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0
For atom HE2 : 
it connects 1 atom(s) 
its formal charge is 0
its number of EX electrons is 0

Atom 0 : 
Its ID : N
Its Chemical Type : N
Its bonding index : 3
Its formal charge : 1
Its CCP4 atom type : NT3
Its residue Name: ORN
Its connected atoms are : 
CA
H
H2
H3

Atom 1 : 
Its ID : CA
Its Chemical Type : C
Its bonding index : 3
Its formal charge : 0
Its CCP4 atom type : CH1
Its residue Name: ORN
Its connected atoms are : 
N
CB
C
HA

Atom 2 : 
Its ID : CB
Its Chemical Type : C
Its bonding index : 3
Its formal charge : 0
Its CCP4 atom type : CH2
Its residue Name: ORN
Its connected atoms are : 
CA
CG
HB2
HB3

Atom 3 : 
Its ID : CG
Its Chemical Type : C
Its bonding index : 3
Its formal charge : 0
Its CCP4 atom type : CH2
Its residue Name: ORN
Its connected atoms are : 
CB
CD
HG2
HG3

Atom 4 : 
Its ID : CD
Its Chemical Type : C
Its bonding index : 3
Its formal charge : 0
Its CCP4 atom type : CH2
Its residue Name: ORN
Its connected atoms are : 
CG
NE
HD2
HD3

Atom 5 : 
Its ID : NE
Its Chemical Type : N
Its bonding index : 3
Its formal charge : 0
Its CCP4 atom type : N32
Its residue Name: ORN
Its connected atoms are : 
CD
HE1
HE2

Atom 6 : 
Its ID : C
Its Chemical Type : C
Its bonding index : 2
Its formal charge : 0
Its CCP4 atom type : C
Its residue Name: ORN
Its connected atoms are : 
CA
O
OXT

Atom 7 : 
Its ID : O
Its Chemical Type : O
Its bonding index : 2
Its formal charge : 0
Its CCP4 atom type : O
Its residue Name: ORN
Its connected atoms are : 
C

Atom 8 : 
Its ID : OXT
Its Chemical Type : O
Its bonding index : 2
Its formal charge : -1
Its CCP4 atom type : OC
Its residue Name: ORN
Its connected atoms are : 
C

Atom 9 : 
Its ID : H
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
N

Atom 10 : 
Its ID : H2
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
N

Atom 11 : 
Its ID : H3
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
N

Atom 12 : 
Its ID : HA
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CA

Atom 13 : 
Its ID : HB2
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CB

Atom 14 : 
Its ID : HB3
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CB

Atom 15 : 
Its ID : HG2
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CG

Atom 16 : 
Its ID : HG3
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CG

Atom 17 : 
Its ID : HD2
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CD

Atom 18 : 
Its ID : HD3
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
CD

Atom 19 : 
Its ID : HE1
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
NE

Atom 20 : 
Its ID : HE2
Its Chemical Type : H
Its bonding index : 0
Its formal charge : 0
Its CCP4 atom type : H
Its residue Name: ORN
Its connected atoms are : 
NE
Sum of number of excess electrons is 2
Atom 0 : 
Its ID N
Its element type N
Its COD root atom type N
Its acedrg atom type N(CCCH)(H)3
Its acedrg atom main type N(CCCH)(H)3
Its base ring type 
Its ccp4 atom type NT3
Its second NB sp props C-3_3_2_0:H-3:H-3:H-3
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-1_0_0_0:H-0:H-0:H-0
Its hashing is 892
Atom 1 : 
Its ID CA
Its element type C
Its COD root atom type C
Its acedrg atom type C(CCHH)(NH3)(COO)(H)
Its acedrg atom main type C(CCHH)(NH3)(COO)(H)
Its base ring type 
Its ccp4 atom type CH1
Its second NB sp props C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0:C-1_0_0:H-0:N-0_0_0_0
Its hashing is 490
Atom 2 : 
Its ID CB
Its element type C
Its COD root atom type C
Its acedrg atom type C(CCHH)(CCHN)(H)2
Its acedrg atom main type C(CCHH)(CCHN)(H)2
Its base ring type 
Its ccp4 atom type CH2
Its second NB sp props C-3_3_0_0:C-3_3_2_0:H-3:H-3
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0:C-1_0_0_0:H-0:H-0
Its hashing is 490
Atom 3 : 
Its ID CG
Its element type C
Its COD root atom type C
Its acedrg atom type C(CCHH)(CHHN)(H)2
Its acedrg atom main type C(CCHH)(CHHN)(H)2
Its base ring type 
Its ccp4 atom type CH2
Its second NB sp props C-3_3_0_0:C-3_3_0_0:H-3:H-3
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0:C-0_0_0_0:H-0:H-0
Its hashing is 490
Atom 4 : 
Its ID CD
Its element type C
Its COD root atom type C
Its acedrg atom type C(CCHH)(NHH)(H)2
Its acedrg atom main type C(CCHH)(NHH)(H)2
Its base ring type 
Its ccp4 atom type CH2
Its second NB sp props C-3_3_0_0:H-3:H-3:N-3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0:H-0:H-0:N-0_0_0
Its hashing is 490
Atom 5 : 
Its ID NE
Its element type N
Its COD root atom type N
Its acedrg atom type N(CCHH)(H)2
Its acedrg atom main type N(CCHH)(H)2
Its base ring type 
Its ccp4 atom type N32
Its second NB sp props C-3_3_0_0:H-3:H-3
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0:H-0:H-0
Its hashing is 956
Atom 6 : 
Its ID C
Its element type C
Its COD root atom type C
Its acedrg atom type C(CCHN)(O)2
Its acedrg atom main type C(CCHN)(O)2
Its base ring type 
Its ccp4 atom type C
Its second NB sp props C-3_3_2_0:O-2:O-2
Its number of extra-electrons is 1
Its second NB extra-electron sign is C-1_0_0_0:O-1:O-1
Its hashing is 930
Atom 7 : 
Its ID O
Its element type O
Its COD root atom type O
Its acedrg atom type O(CCO)
Its acedrg atom main type O(CCO)
Its base ring type 
Its ccp4 atom type O
Its second NB sp props C-3_2_2
Its number of extra-electrons is 1
Its second NB extra-electron sign is C-1_0_0
Its hashing is 863
Atom 8 : 
Its ID OXT
Its element type O
Its COD root atom type O
Its acedrg atom type O(CCO)
Its acedrg atom main type O(CCO)
Its base ring type 
Its ccp4 atom type OC
Its second NB sp props C-3_2_2
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-1_0_0
Its hashing is 863
Atom 9 : 
Its ID H
Its element type H
Its COD root atom type H
Its acedrg atom type H(NCHH)
Its acedrg atom main type H(NCHH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props N-3_0_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is N-0_0_0_0
Its hashing is 951
Atom 10 : 
Its ID H2
Its element type H
Its COD root atom type H
Its acedrg atom type H(NCHH)
Its acedrg atom main type H(NCHH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props N-3_0_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is N-0_0_0_0
Its hashing is 951
Atom 11 : 
Its ID H3
Its element type H
Its COD root atom type H
Its acedrg atom type H(NCHH)
Its acedrg atom main type H(NCHH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props N-3_0_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is N-0_0_0_0
Its hashing is 951
Atom 12 : 
Its ID HA
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCCN)
Its acedrg atom main type H(CCCN)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_2_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-1_0_0_0
Its hashing is 951
Atom 13 : 
Its ID HB2
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCCH)
Its acedrg atom main type H(CCCH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0
Its hashing is 951
Atom 14 : 
Its ID HB3
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCCH)
Its acedrg atom main type H(CCCH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0
Its hashing is 951
Atom 15 : 
Its ID HG2
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCCH)
Its acedrg atom main type H(CCCH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0
Its hashing is 951
Atom 16 : 
Its ID HG3
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCCH)
Its acedrg atom main type H(CCCH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0
Its hashing is 951
Atom 17 : 
Its ID HD2
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCHN)
Its acedrg atom main type H(CCHN)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0
Its hashing is 951
Atom 18 : 
Its ID HD3
Its element type H
Its COD root atom type H
Its acedrg atom type H(CCHN)
Its acedrg atom main type H(CCHN)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props C-3_3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is C-0_0_0_0
Its hashing is 951
Atom 19 : 
Its ID HE1
Its element type H
Its COD root atom type H
Its acedrg atom type H(NCH)
Its acedrg atom main type H(NCH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props N-3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is N-0_0_0
Its hashing is 951
Atom 20 : 
Its ID HE2
Its element type H
Its COD root atom type H
Its acedrg atom type H(NCH)
Its acedrg atom main type H(NCH)
Its base ring type 
Its ccp4 atom type H
Its second NB sp props N-3_0_0
Its number of extra-electrons is 0
Its second NB extra-electron sign is N-0_0_0
Its hashing is 951
Clustering COD org bonds started at Mon Apr  3 00:00:45 2023
Finish clustering COD org bonds 
finished at Mon Apr  3 00:00:50 2023
it takes 5 seconds to finish group COD bonds 
Group COD bonds involving metal elements 
Search for  all target bonds started at Mon Apr  3 00:00:51 2023
Bond between N and CA

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CA and N
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 892
the hybr-combination is SP3_SP3
In or not in the same ring N
 a1NB2 4:4:3:1: a2NB2 4:1:1:1:
 a1NB1NB2 C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0 a2NB1NB2 C-3_3_2_0:H-3:H-3:H-3
 a1M C(CCHH)(NH3)(COO)(H) a2M N(CCCH)(H)3
 a1C C(CCHH)(NH3)(COO)(H) a2C N(CCCH)(H)3
atom 1 CH1  atom 2 NT3
Found all hashing codes 
Found hybr-combination SP3_SP3
Find in-ring prop N
find 4:4:3:1:
find 4:1:1:1:
 find C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0
 find C-3_3_2_0:H-3:H-3:H-3
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.00705
Finally bond sig is 0.00705
The final target bond value is 1.49
Its sig value is 0.00705

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CA and CB

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CA and CB
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 490
the hybr-combination is SP3_SP3
In or not in the same ring N
 a1NB2 4:4:3:1: a2NB2 4:4:1:1:
 a1NB1NB2 C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0 a2NB1NB2 C-3_3_0_0:C-3_3_2_0:H-3:H-3
 a1M C(CCHH)(NH3)(COO)(H) a2M C(CCHH)(CCHN)(H)2
 a1C C(CCHH)(NH3)(COO)(H) a2C C(CCHH)(CCHN)(H)2
atom 1 CH1  atom 2 CH2
Found all hashing codes 
Found hybr-combination SP3_SP3
Find in-ring prop N
find 4:4:3:1:
find 4:4:1:1:
 find C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0
 find C-3_3_0_0:C-3_3_2_0:H-3:H-3
 find C(CCHH)(NH3)(COO)(H)
start level is 1
tNumTh is 3
0
Bond sig is 0.00793
the level is now 2
The end search level is 2
The sig value is 0.00793
Finally bond sig is 0.00793
The final target bond value is 1.53
Its sig value is 0.00793

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CA and C

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CA and C
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 930
the hybr-combination is SP2_SP3
In or not in the same ring N
 a1NB2 4:4:3:1: a2NB2 4:1:1:
 a1NB1NB2 C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0 a2NB1NB2 C-3_3_2_0:O-2:O-2
 a1M C(CCHH)(NH3)(COO)(H) a2M C(CCHN)(O)2
 a1C C(CCHH)(NH3)(COO)(H) a2C C(CCHN)(O)2
atom 1 C  atom 2 CH1
Found all hashing codes 
Found hybr-combination SP2_SP3
Find in-ring prop N
find 4:4:3:1:
find 4:1:1:
 find C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0
 find C-3_3_2_0:O-2:O-2
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0113
Finally bond sig is 0.0113
The final target bond value is 1.54
Its sig value is 0.0113

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CB and CG

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CB and CG
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 490
the hybr-combination is SP3_SP3
In or not in the same ring N
 a1NB2 4:4:1:1: a2NB2 4:4:1:1:
 a1NB1NB2 C-3_3_0_0:C-3_3_2_0:H-3:H-3 a2NB1NB2 C-3_3_0_0:C-3_3_0_0:H-3:H-3
 a1M C(CCHH)(CCHN)(H)2 a2M C(CCHH)(CHHN)(H)2
 a1C C(CCHH)(CCHN)(H)2 a2C C(CCHH)(CHHN)(H)2
atom 1 CH2  atom 2 CH2
Found all hashing codes 
Found hybr-combination SP3_SP3
Find in-ring prop N
find 4:4:1:1:
find 4:4:1:1:
 find C-3_3_0_0:C-3_3_2_0:H-3:H-3
 find C-3_3_0_0:C-3_3_0_0:H-3:H-3
start level is 2
tNumTh is 3
0
the level is now 3
the level is now 4
The end search level is 4
The sig value is 0.0204
Finally bond sig is 0.0204
The final target bond value is 1.52
Its sig value is 0.0204

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CG and CD

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CG and CD
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 490
the hybr-combination is SP3_SP3
In or not in the same ring N
 a1NB2 4:4:1:1: a2NB2 4:3:1:1:
 a1NB1NB2 C-3_3_0_0:C-3_3_0_0:H-3:H-3 a2NB1NB2 C-3_3_0_0:H-3:H-3:N-3_0_0
 a1M C(CCHH)(CHHN)(H)2 a2M C(CCHH)(NHH)(H)2
 a1C C(CCHH)(CHHN)(H)2 a2C C(CCHH)(NHH)(H)2
atom 1 CH2  atom 2 CH2
Found all hashing codes 
Found hybr-combination SP3_SP3
Find in-ring prop N
find 4:4:1:1:
find 4:3:1:1:
 find C-3_3_0_0:C-3_3_0_0:H-3:H-3
 find C-3_3_0_0:H-3:H-3:N-3_0_0
 find C(CCHH)(CHHN)(H)2
 find C(CCHH)(NHH)(H)2
 find C(CCHH)(CHHN)(H)2
 find C(CCHH)(NHH)(H)2
Found exact matches of atom cod-classes 
Number of value associate it 21
the table sigma 0.0142
Finally bond sig is 0.0142
The final target bond value is 1.51
Its sig value is 0.0142

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CD and NE

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CD and NE
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 956
the hybr-combination is SP3_SP3
In or not in the same ring N
 a1NB2 4:3:1:1: a2NB2 4:1:1:
 a1NB1NB2 C-3_3_0_0:H-3:H-3:N-3_0_0 a2NB1NB2 C-3_3_0_0:H-3:H-3
 a1M C(CCHH)(NHH)(H)2 a2M N(CCHH)(H)2
 a1C C(CCHH)(NHH)(H)2 a2C N(CCHH)(H)2
atom 1 CH2  atom 2 N32
Found all hashing codes 
Found hybr-combination SP3_SP3
Find in-ring prop N
find 4:3:1:1:
find 4:1:1:
 find C-3_3_0_0:H-3:H-3:N-3_0_0
 find C-3_3_0_0:H-3:H-3
 find C(CCHH)(NHH)(H)2
 find N(CCHH)(H)2
 find C(CCHH)(NHH)(H)2
 find N(CCHH)(H)2
Found exact matches of atom cod-classes 
Number of value associate it 41
the table sigma 0.0245
Finally bond sig is 0.0245
The final target bond value is 1.47
Its sig value is 0.0245

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between C and O

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms O and C
The bond is not within the same ring.
Bond order is DOUBLE
ha1 863 ha2 930
the hybr-combination is SP2_SP2
In or not in the same ring N
 a1NB2 3: a2NB2 4:1:1:
 a1NB1NB2 C-3_2_2 a2NB1NB2 C-3_3_2_0:O-2:O-2
 a1M O(CCO) a2M C(CCHN)(O)2
 a1C O(CCO) a2C C(CCHN)(O)2
atom 1 C  atom 2 O
Found all hashing codes 
Found hybr-combination SP2_SP2
Find in-ring prop N
find 3:
find 4:1:1:
 find C-3_2_2
 find C-3_3_2_0:O-2:O-2
 find O(CCO)
start level is 1
tNumTh is 3
0
the level is now 2
the level is now 3
the level is now 4
the level is now 5
The end search level is 5
The sig value is 0.0183
Finally bond sig is 0.0183
The final target bond value is 1.25
Its sig value is 0.0183

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between C and OXT

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms OXT and C
The bond is not within the same ring.
Bond order is SINGLE
ha1 863 ha2 930
the hybr-combination is SP2_SP2
In or not in the same ring N
 a1NB2 3: a2NB2 4:1:1:
 a1NB1NB2 C-3_2_2 a2NB1NB2 C-3_3_2_0:O-2:O-2
 a1M O(CCO) a2M C(CCHN)(O)2
 a1C O(CCO) a2C C(CCHN)(O)2
atom 1 C  atom 2 OC
Found all hashing codes 
Found hybr-combination SP2_SP2
Find in-ring prop N
find 3:
find 4:1:1:
 find C-3_2_2
 find C-3_3_2_0:O-2:O-2
 find O(CCO)
start level is 1
tNumTh is 3
0
the level is now 2
the level is now 3
the level is now 4
the level is now 5
The end search level is 5
The sig value is 0.0183
Finally bond sig is 0.0183
The final target bond value is 1.25
Its sig value is 0.0183

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between N and H

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms N and H
The bond is not within the same ring.
Bond order is SINGLE
ha1 892 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:1:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_2_0:H-3:H-3:H-3 a2NB1NB2 N-3_0_0_0
 a1M N(CCCH)(H)3 a2M H(NCHH)
 a1C N(CCCH)(H)3 a2C H(NCHH)
atom 1 H  atom 2 NT3
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:1:1:1:
find 4:
 find C-3_3_2_0:H-3:H-3:H-3
 find N-3_0_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0102
Finally bond sig is 0.0102
The final target bond value is 0.902
Its sig value is 0.0102

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between N and H2

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms N and H2
The bond is not within the same ring.
Bond order is SINGLE
ha1 892 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:1:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_2_0:H-3:H-3:H-3 a2NB1NB2 N-3_0_0_0
 a1M N(CCCH)(H)3 a2M H(NCHH)
 a1C N(CCCH)(H)3 a2C H(NCHH)
atom 1 H  atom 2 NT3
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:1:1:1:
find 4:
 find C-3_3_2_0:H-3:H-3:H-3
 find N-3_0_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0102
Finally bond sig is 0.0102
The final target bond value is 0.902
Its sig value is 0.0102

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between N and H3

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms N and H3
The bond is not within the same ring.
Bond order is SINGLE
ha1 892 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:1:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_2_0:H-3:H-3:H-3 a2NB1NB2 N-3_0_0_0
 a1M N(CCCH)(H)3 a2M H(NCHH)
 a1C N(CCCH)(H)3 a2C H(NCHH)
atom 1 H  atom 2 NT3
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:1:1:1:
find 4:
 find C-3_3_2_0:H-3:H-3:H-3
 find N-3_0_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0102
Finally bond sig is 0.0102
The final target bond value is 0.902
Its sig value is 0.0102

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CA and HA

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CA and HA
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:4:3:1: a2NB2 4:
 a1NB1NB2 C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0 a2NB1NB2 C-3_3_2_0
 a1M C(CCHH)(NH3)(COO)(H) a2M H(CCCN)
 a1C C(CCHH)(NH3)(COO)(H) a2C H(CCCN)
atom 1 CH1  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:4:3:1:
find 4:
 find C-3_2_2:C-3_3_0_0:H-3:N-3_0_0_0
 find C-3_3_2_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0248
Finally bond sig is 0.0248
The final target bond value is 0.991
Its sig value is 0.0248

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CB and HB2

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CB and HB2
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:4:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_0_0:C-3_3_2_0:H-3:H-3 a2NB1NB2 C-3_3_0_0
 a1M C(CCHH)(CCHN)(H)2 a2M H(CCCH)
 a1C C(CCHH)(CCHN)(H)2 a2C H(CCCH)
atom 1 CH2  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:4:1:1:
find 4:
 find C-3_3_0_0:C-3_3_2_0:H-3:H-3
 find C-3_3_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0141
Finally bond sig is 0.0141
The final target bond value is 0.981
Its sig value is 0.0141

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CB and HB3

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CB and HB3
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:4:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_0_0:C-3_3_2_0:H-3:H-3 a2NB1NB2 C-3_3_0_0
 a1M C(CCHH)(CCHN)(H)2 a2M H(CCCH)
 a1C C(CCHH)(CCHN)(H)2 a2C H(CCCH)
atom 1 CH2  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:4:1:1:
find 4:
 find C-3_3_0_0:C-3_3_2_0:H-3:H-3
 find C-3_3_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0141
Finally bond sig is 0.0141
The final target bond value is 0.981
Its sig value is 0.0141

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CG and HG2

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CG and HG2
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:4:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_0_0:C-3_3_0_0:H-3:H-3 a2NB1NB2 C-3_3_0_0
 a1M C(CCHH)(CHHN)(H)2 a2M H(CCCH)
 a1C C(CCHH)(CHHN)(H)2 a2C H(CCCH)
atom 1 CH2  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:4:1:1:
find 4:
 find C-3_3_0_0:C-3_3_0_0:H-3:H-3
 find C-3_3_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0163
Finally bond sig is 0.0163
The final target bond value is 0.982
Its sig value is 0.0163

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CG and HG3

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CG and HG3
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:4:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_0_0:C-3_3_0_0:H-3:H-3 a2NB1NB2 C-3_3_0_0
 a1M C(CCHH)(CHHN)(H)2 a2M H(CCCH)
 a1C C(CCHH)(CHHN)(H)2 a2C H(CCCH)
atom 1 CH2  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:4:1:1:
find 4:
 find C-3_3_0_0:C-3_3_0_0:H-3:H-3
 find C-3_3_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0163
Finally bond sig is 0.0163
The final target bond value is 0.982
Its sig value is 0.0163

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CD and HD2

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CD and HD2
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:3:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_0_0:H-3:H-3:N-3_0_0 a2NB1NB2 C-3_3_0_0
 a1M C(CCHH)(NHH)(H)2 a2M H(CCHN)
 a1C C(CCHH)(NHH)(H)2 a2C H(CCHN)
atom 1 CH2  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:3:1:1:
find 4:
 find C-3_3_0_0:H-3:H-3:N-3_0_0
 find C-3_3_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0263
Finally bond sig is 0.0263
The final target bond value is 0.983
Its sig value is 0.0263

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between CD and HD3

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms CD and HD3
The bond is not within the same ring.
Bond order is SINGLE
ha1 490 ha2 951
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 4:3:1:1: a2NB2 4:
 a1NB1NB2 C-3_3_0_0:H-3:H-3:N-3_0_0 a2NB1NB2 C-3_3_0_0
 a1M C(CCHH)(NHH)(H)2 a2M H(CCHN)
 a1C C(CCHH)(NHH)(H)2 a2C H(CCHN)
atom 1 CH2  atom 2 H
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 4:3:1:1:
find 4:
 find C-3_3_0_0:H-3:H-3:N-3_0_0
 find C-3_3_0_0
start level is 2
tNumTh is 3
0
the level is now 3
The end search level is 3
The sig value is 0.0263
Finally bond sig is 0.0263
The final target bond value is 0.983
Its sig value is 0.0263

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between NE and HE1

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms HE1 and NE
The bond is not within the same ring.
Bond order is SINGLE
ha1 951 ha2 956
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 3: a2NB2 4:1:1:
 a1NB1NB2 N-3_0_0 a2NB1NB2 C-3_3_0_0:H-3:H-3
 a1M H(NCH) a2M N(CCHH)(H)2
 a1C H(NCH) a2C N(CCHH)(H)2
atom 1 H  atom 2 N32
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 3:
find 4:1:1:
 find N-3_0_0
 find C-3_3_0_0:H-3:H-3
 find H(NCH)
start level is 1
tNumTh is 3
0
Bond sig is 0.0922
the level is now 2
The end search level is 2
The sig value is 0.0922
Finally bond sig is 0.0922
The final target bond value is 0.881
Its sig value is 0.0922

+++++++++++++++++++++++++++++++++++++++++++++++++++
Bond between NE and HE2

+++++++++++++++++++++++++++++++++++++++++++++++++++
 search a organic-only bond 
aNumTh = 3
for target bond of atoms HE2 and NE
The bond is not within the same ring.
Bond order is SINGLE
ha1 951 ha2 956
the hybr-combination is SP-NON_SP3
In or not in the same ring N
 a1NB2 3: a2NB2 4:1:1:
 a1NB1NB2 N-3_0_0 a2NB1NB2 C-3_3_0_0:H-3:H-3
 a1M H(NCH) a2M N(CCHH)(H)2
 a1C H(NCH) a2C N(CCHH)(H)2
atom 1 H  atom 2 N32
Found all hashing codes 
Found hybr-combination SP-NON_SP3
Find in-ring prop N
find 3:
find 4:1:1:
 find N-3_0_0
 find C-3_3_0_0:H-3:H-3
 find H(NCH)
start level is 1
tNumTh is 3
0
Bond sig is 0.0922
the level is now 2
The end search level is 2
The sig value is 0.0922
Finally bond sig is 0.0922
The final target bond value is 0.881
Its sig value is 0.0922

+++++++++++++++++++++++++++++++++++++++++++++++++++
Number of Bonds to be found 20
Number of Bonds found 20
Search for all target bonds finished at Mon Apr  3 00:00:51 2023
it takes 0 seconds to do that 
Finish setDefaultCoordGeos() 
Clustering all COD angles started at Mon Apr  3 00:00:51 2023
Clustering COD org angles finished at Mon Apr  3 00:01:01 2023
it takes 10 seconds to finish group COD angles 
Finish groupCodOrgAngles() 
Finish groupCodMetAngles() 
Finish groupCodAnglesWithNonCenteredMetal() 
Search for target angles started at Mon Apr  3 00:01:01 2023

%=========================================%
Angle between N(center) and CA and H

Center Atom : N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main sec N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: H
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 892
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found N
Found C
Found H
Found 4:1:1:1:
Found 4:4:3:1:
Found 4:
Found C-4:H-1:H-1:H-1:
Found C-4:N-4:C-3:H-1:
Found N-4:
Found N(CCCH)(H)3
Found C(CCHH)(NH3)(COO)(H)
Found H(NCHH)
aNum 3
tLev 1
Angle value 110
Angle siga 4.85
Number of observations  628
Approximation level 0
Level finished 
Finally the angle value is 110
It sig value is 4.85
Target angle value : 110

%=========================================%
Angle between N(center) and CA and H2

Center Atom : N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main sec N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: H2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 892
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found N
Found C
Found H
Found 4:1:1:1:
Found 4:4:3:1:
Found 4:
Found C-4:H-1:H-1:H-1:
Found C-4:N-4:C-3:H-1:
Found N-4:
Found N(CCCH)(H)3
Found C(CCHH)(NH3)(COO)(H)
Found H(NCHH)
aNum 3
tLev 1
Angle value 110
Angle siga 4.85
Number of observations  628
Approximation level 0
Level finished 
Finally the angle value is 110
It sig value is 4.85
Target angle value : 110

%=========================================%
Angle between N(center) and CA and H3

Center Atom : N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main sec N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: H3
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 892
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found N
Found C
Found H
Found 4:1:1:1:
Found 4:4:3:1:
Found 4:
Found C-4:H-1:H-1:H-1:
Found C-4:N-4:C-3:H-1:
Found N-4:
Found N(CCCH)(H)3
Found C(CCHH)(NH3)(COO)(H)
Found H(NCHH)
aNum 3
tLev 1
Angle value 110
Angle siga 4.85
Number of observations  628
Approximation level 0
Level finished 
Finally the angle value is 110
It sig value is 4.85
Target angle value : 110

%=========================================%
Angle between N(center) and H2 and H

Center Atom : N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main sec N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom2 : H2
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

Atom3: H
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 892
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found N
Found H
Found H
Found 4:1:1:1:
Found 4:
Found 4:
Found C-4:H-1:H-1:H-1:
Found N-4:
Found N-4:
Found N(CCCH)(H)3
Found H(NCHH)
Found H(NCHH)
aNum 3
tLev 1
Angle value 109
Angle siga 6.18
Number of observations  2546
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 6.18
Target angle value : 109

%=========================================%
Angle between N(center) and H3 and H

Center Atom : N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main sec N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom2 : H3
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

Atom3: H
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 892
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found N
Found H
Found H
Found 4:1:1:1:
Found 4:
Found 4:
Found C-4:H-1:H-1:H-1:
Found N-4:
Found N-4:
Found N(CCCH)(H)3
Found H(NCHH)
Found H(NCHH)
aNum 3
tLev 1
Angle value 109
Angle siga 6.18
Number of observations  2546
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 6.18
Target angle value : 109

%=========================================%
Angle between N(center) and H3 and H2

Center Atom : N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main sec N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom2 : H3
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

Atom3: H2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb N-4:
Its atom type main section H(NCHH)
Its atom type full H(NCHH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 892
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found N
Found H
Found H
Found 4:1:1:1:
Found 4:
Found 4:
Found C-4:H-1:H-1:H-1:
Found N-4:
Found N-4:
Found N(CCCH)(H)3
Found H(NCHH)
Found H(NCHH)
aNum 3
tLev 1
Angle value 109
Angle siga 6.18
Number of observations  2546
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 6.18
Target angle value : 109

%=========================================%
Angle between CA(center) and CB and N

Center Atom : CA
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main sec C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom2 : CB
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom3: N
Its Hashing code  892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main section N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP3_SP3
Find ha1 490
Find ha2 490
Find ha3 892
Found 0:SP3_SP3_SP3
Found C
Found C
Found N
Found 4:4:3:1:
Found 4:4:1:1:
Found 4:1:1:1:
Found C-4:N-4:C-3:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:H-1:H-1:H-1:
Found C(CCHH)(NH3)(COO)(H)
Found C(CCHH)(CCHN)(H)2
Found N(CCCH)(H)3
aNum 3
tLev 1
Angle value 110
Angle siga 2.46
Number of observations  98
Approximation level 0
Level finished 
Finally the angle value is 110
It sig value is 2.46
Target angle value : 110

%=========================================%
Angle between CA(center) and N and C

Center Atom : CA
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main sec C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom2 : N
Its Hashing code 892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main section N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom3: C
Its Hashing code  930
Its root atom symbol C
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:O-1:O-1:
Its atom type main section C(CCHN)(O)2
Its atom type full C(CCHN)(O)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP2_SP3
Find ha1 490
Find ha2 892
Find ha3 930
Found 0:SP3_SP2_SP3
Found C
Found N
Found C
Found 4:4:3:1:
Found 4:1:1:1:
Found 4:1:1:
Found C-4:N-4:C-3:H-1:
Found C-4:H-1:H-1:H-1:
Found C-4:O-1:O-1:
Found C(CCHH)(NH3)(COO)(H)
Found N(CCCH)(H)3
Found C(CCHN)(O)2
aNum 3
tLev 1
Angle value 109
Angle siga 0.658
Number of observations  149
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.5
Target angle value : 109

%=========================================%
Angle between CA(center) and N and HA

Center Atom : CA
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main sec C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom2 : N
Its Hashing code 892
Its root atom symbol N
Its codNB2Symb 4:1:1:1:
Its codNBSymb C-4:H-1:H-1:H-1:
Its atom type main section N(CCCH)(H)3
Its atom type full N(CCCH)(H)3

Atom3: HA
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCN)
Its atom type full H(CCCN)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 892
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found N
Found H
Found 4:4:3:1:
Found 4:1:1:1:
Found 4:
Found C-4:N-4:C-3:H-1:
Found C-4:H-1:H-1:H-1:
Found C-4:
Found C(CCHH)(NH3)(COO)(H)
Found N(CCCH)(H)3
Found H(CCCN)
aNum 3
tLev 1
Angle value 108
Angle siga 1.58
Number of observations  240
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 1.58
Target angle value : 108

%=========================================%
Angle between CA(center) and CB and C

Center Atom : CA
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main sec C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom2 : CB
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom3: C
Its Hashing code  930
Its root atom symbol C
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:O-1:O-1:
Its atom type main section C(CCHN)(O)2
Its atom type full C(CCHN)(O)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP2_SP3
Find ha1 490
Find ha2 490
Find ha3 930
Found 0:SP3_SP2_SP3
Found C
Found C
Found C
Found 4:4:3:1:
Found 4:4:1:1:
Found 4:1:1:
Found C-4:N-4:C-3:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:O-1:O-1:
Found C(CCHH)(NH3)(COO)(H)
Found C(CCHH)(CCHN)(H)2
Found C(CCHN)(O)2
aNum 3
tLev 1
Angle value 111
Angle siga 4.69
Number of observations  71
Approximation level 0
Level finished 
Finally the angle value is 111
It sig value is 4.69
Target angle value : 111

%=========================================%
Angle between CA(center) and CB and HA

Center Atom : CA
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main sec C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom2 : CB
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom3: HA
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCN)
Its atom type full H(CCCN)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:3:1:
Found 4:4:1:1:
Found 4:
Found C-4:N-4:C-3:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(NH3)(COO)(H)
Found C(CCHH)(CCHN)(H)2
Found H(CCCN)
aNum 3
tLev 1
Angle value 109
Angle siga 2.33
Number of observations  98
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 2.33
Target angle value : 109

%=========================================%
Angle between CA(center) and C and HA

Center Atom : CA
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main sec C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom2 : C
Its Hashing code 930
Its root atom symbol C
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:O-1:O-1:
Its atom type main section C(CCHN)(O)2
Its atom type full C(CCHN)(O)2

Atom3: HA
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCN)
Its atom type full H(CCCN)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP2
Find ha1 490
Find ha2 930
Find ha3 951
Found 0:SP3_SP-NON_SP2
Found C
Found C
Found H
Found 4:4:3:1:
Found 4:1:1:
Found 4:
Found C-4:N-4:C-3:H-1:
Found C-4:O-1:O-1:
Found C-4:
Found C(CCHH)(NH3)(COO)(H)
Found C(CCHN)(O)2
Found H(CCCN)
aNum 3
tLev 1
Angle value 109
Angle siga 1.79
Number of observations  148
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.79
Target angle value : 109

%=========================================%
Angle between CB(center) and CA and CG

Center Atom : CB
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP3_SP3
Find ha1 490
Find ha2 490
Find ha3 490
Found 0:SP3_SP3_SP3
Found C
Found C
Found C
Found 4:4:1:1:
Found 4:4:3:1:
Found 4:4:1:1:
Found C-4:C-4:H-1:H-1:
Found C-4:N-4:C-3:H-1:
Found C-4:C-4:H-1:H-1:
Found C(CCHH)(CCHN)(H)2
Found C(CCHH)(NH3)(COO)(H)
Found C(CCHH)(CHHN)(H)2
aNum 3
tLev 1
Angle value 114
Angle siga 3.3
Number of observations  34
Approximation level 0
Level finished 
Finally the angle value is 114
It sig value is 3.3
Target angle value : 114

%=========================================%
Angle between CB(center) and CA and HB2

Center Atom : CB
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: HB2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:4:3:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:N-4:C-3:H-1:
Found C-4:
Found C(CCHH)(CCHN)(H)2
Found C(CCHH)(NH3)(COO)(H)
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.74
Number of observations  191
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.74
Target angle value : 109

%=========================================%
Angle between CB(center) and CA and HB3

Center Atom : CB
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: HB3
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:4:3:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:N-4:C-3:H-1:
Found C-4:
Found C(CCHH)(CCHN)(H)2
Found C(CCHH)(NH3)(COO)(H)
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.74
Number of observations  191
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.74
Target angle value : 109

%=========================================%
Angle between CB(center) and CG and HB2

Center Atom : CB
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom2 : CG
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom3: HB2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:4:1:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(CCHN)(H)2
Found C(CCHH)(CHHN)(H)2
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.14
Number of observations  149
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.5
Target angle value : 109

%=========================================%
Angle between CB(center) and CG and HB3

Center Atom : CB
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom2 : CG
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom3: HB3
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:4:1:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(CCHN)(H)2
Found C(CCHH)(CHHN)(H)2
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.14
Number of observations  149
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.5
Target angle value : 109

%=========================================%
Angle between CB(center) and HB3 and HB2

Center Atom : CB
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom2 : HB3
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

Atom3: HB2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 490
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found C
Found H
Found H
Found 4:4:1:1:
Found 4:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C-4:
Found C(CCHH)(CCHN)(H)2
Found H(CCCH)
Found H(CCCH)
aNum 3
tLev 1
Angle value 108
Angle siga 1.35
Number of observations  403
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 1.5
Target angle value : 108

%=========================================%
Angle between CG(center) and CB and CD

Center Atom : CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom2 : CB
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom3: CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main section C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP3_SP3
Find ha1 490
Find ha2 490
Find ha3 490
Found 0:SP3_SP3_SP3
Found C
Found C
Found C
Found 4:4:1:1:
Found 4:4:1:1:
Found 4:3:1:1:
Found C-4:C-4:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:N-3:H-1:H-1:
Found C(CCHH)(CHHN)(H)2
Found C(CCHH)(CCHN)(H)2
aNum 3
tLev 2
Angle value 113
Angle siga 6.52
Number of observations  460
Approximation level 1
Level finished 
Finally the angle value is 113
It sig value is 6.52
Target angle value : 113

%=========================================%
Angle between CG(center) and CB and HG2

Center Atom : CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom2 : CB
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom3: HG2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:4:1:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(CHHN)(H)2
Found C(CCHH)(CCHN)(H)2
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.64
Number of observations  150
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.64
Target angle value : 109

%=========================================%
Angle between CG(center) and CB and HG3

Center Atom : CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom2 : CB
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CCHN)(H)2
Its atom type full C(CCHH)(CCHN)(H)2

Atom3: HG3
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:4:1:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(CHHN)(H)2
Found C(CCHH)(CCHN)(H)2
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.64
Number of observations  150
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.64
Target angle value : 109

%=========================================%
Angle between CG(center) and CD and HG2

Center Atom : CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom2 : CD
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main section C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom3: HG2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:3:1:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:N-3:H-1:H-1:
Found C-4:
Found C(CCHH)(CHHN)(H)2
Found C(CCHH)(NHH)(H)2
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.54
Number of observations  39
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.54
Target angle value : 109

%=========================================%
Angle between CG(center) and CD and HG3

Center Atom : CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom2 : CD
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main section C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom3: HG3
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:4:1:1:
Found 4:3:1:1:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:N-3:H-1:H-1:
Found C-4:
Found C(CCHH)(CHHN)(H)2
Found C(CCHH)(NHH)(H)2
Found H(CCCH)
aNum 3
tLev 1
Angle value 109
Angle siga 1.54
Number of observations  39
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 1.54
Target angle value : 109

%=========================================%
Angle between CG(center) and HG3 and HG2

Center Atom : CG
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main sec C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom2 : HG3
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

Atom3: HG2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCCH)
Its atom type full H(CCCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 490
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found C
Found H
Found H
Found 4:4:1:1:
Found 4:
Found 4:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C-4:
Found C(CCHH)(CHHN)(H)2
Found H(CCCH)
Found H(CCCH)
aNum 3
tLev 1
Angle value 108
Angle siga 2.23
Number of observations  4703
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 2.23
Target angle value : 108

%=========================================%
Angle between CD(center) and CG and NE

Center Atom : CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main sec C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom2 : CG
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom3: NE
Its Hashing code  956
Its root atom symbol N
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:H-1:H-1:
Its atom type main section N(CCHH)(H)2
Its atom type full N(CCHH)(H)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP3_SP3
Find ha1 490
Find ha2 490
Find ha3 956
Found 0:SP3_SP3_SP3
Found C
Found C
Found N
Found 4:3:1:1:
Found 4:4:1:1:
Found 4:1:1:
Found C-4:N-3:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:H-1:H-1:
Found C(CCHH)(NHH)(H)2
Found C(CCHH)(CHHN)(H)2
Found N(CCHH)(H)2
aNum 3
tLev 1
Angle value 114
Angle siga 5.68
Number of observations  21
Approximation level 0
Level finished 
Finally the angle value is 114
It sig value is 5.68
Target angle value : 114

%=========================================%
Angle between CD(center) and CG and HD2

Center Atom : CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main sec C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom2 : CG
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom3: HD2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCHN)
Its atom type full H(CCHN)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:3:1:1:
Found 4:4:1:1:
Found 4:
Found C-4:N-3:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(NHH)(H)2
Found C(CCHH)(CHHN)(H)2
Found H(CCHN)
aNum 3
tLev 1
Angle value 109
Angle siga 7.67
Number of observations  41
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 7.67
Target angle value : 109

%=========================================%
Angle between CD(center) and CG and HD3

Center Atom : CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main sec C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom2 : CG
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:1:1:
Its codNBSymb C-4:C-4:H-1:H-1:
Its atom type main section C(CCHH)(CHHN)(H)2
Its atom type full C(CCHH)(CHHN)(H)2

Atom3: HD3
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCHN)
Its atom type full H(CCHN)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found C
Found C
Found H
Found 4:3:1:1:
Found 4:4:1:1:
Found 4:
Found C-4:N-3:H-1:H-1:
Found C-4:C-4:H-1:H-1:
Found C-4:
Found C(CCHH)(NHH)(H)2
Found C(CCHH)(CHHN)(H)2
Found H(CCHN)
aNum 3
tLev 1
Angle value 109
Angle siga 7.67
Number of observations  41
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 7.67
Target angle value : 109

%=========================================%
Angle between CD(center) and HD2 and NE

Center Atom : CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main sec C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom2 : HD2
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCHN)
Its atom type full H(CCHN)

Atom3: NE
Its Hashing code  956
Its root atom symbol N
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:H-1:H-1:
Its atom type main section N(CCHH)(H)2
Its atom type full N(CCHH)(H)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 951
Find ha3 956
Found 0:SP3_SP-NON_SP3
Found C
Found H
Found N
Found 4:3:1:1:
Found 4:
Found 4:1:1:
Found C-4:N-3:H-1:H-1:
Found C-4:
Found C-4:H-1:H-1:
Found C(CCHH)(NHH)(H)2
Found H(CCHN)
Found N(CCHH)(H)2
aNum 3
tLev 1
Angle value 108
Angle siga 3.09
Number of observations  80
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 3.09
Target angle value : 108

%=========================================%
Angle between CD(center) and HD3 and NE

Center Atom : CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main sec C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom2 : HD3
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCHN)
Its atom type full H(CCHN)

Atom3: NE
Its Hashing code  956
Its root atom symbol N
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:H-1:H-1:
Its atom type main section N(CCHH)(H)2
Its atom type full N(CCHH)(H)2

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 490
Find ha2 951
Find ha3 956
Found 0:SP3_SP-NON_SP3
Found C
Found H
Found N
Found 4:3:1:1:
Found 4:
Found 4:1:1:
Found C-4:N-3:H-1:H-1:
Found C-4:
Found C-4:H-1:H-1:
Found C(CCHH)(NHH)(H)2
Found H(CCHN)
Found N(CCHH)(H)2
aNum 3
tLev 1
Angle value 108
Angle siga 3.09
Number of observations  80
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 3.09
Target angle value : 108

%=========================================%
Angle between CD(center) and HD3 and HD2

Center Atom : CD
Its Hashing code  490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main sec C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom2 : HD3
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCHN)
Its atom type full H(CCHN)

Atom3: HD2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 4:
Its codNBSymb C-4:
Its atom type main section H(CCHN)
Its atom type full H(CCHN)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 490
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found C
Found H
Found H
Found 4:3:1:1:
Found 4:
Found 4:
Found C-4:N-3:H-1:H-1:
Found C-4:
Found C-4:
Found C(CCHH)(NHH)(H)2
Found H(CCHN)
Found H(CCHN)
aNum 3
tLev 1
Angle value 108
Angle siga 3.77
Number of observations  36
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 3.77
Target angle value : 108

%=========================================%
Angle between NE(center) and CD and HE1

Center Atom : NE
Its Hashing code  956
Its root atom symbol N
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:H-1:H-1:
Its atom type main sec N(CCHH)(H)2
Its atom type full N(CCHH)(H)2

Atom2 : CD
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main section C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom3: HE1
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 3:
Its codNBSymb N-3:
Its atom type main section H(NCH)
Its atom type full H(NCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 956
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found N
Found C
Found H
Found 4:1:1:
Found 4:3:1:1:
Found 3:
Found C-4:H-1:H-1:
Found C-4:N-3:H-1:H-1:
Found N-3:
Found N(CCHH)(H)2
Found C(CCHH)(NHH)(H)2
Found H(NCH)
aNum 3
tLev 1
Angle value 109
Angle siga 77.1
Number of observations  80
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 77.1
Target angle value : 109

%=========================================%
Angle between NE(center) and CD and HE2

Center Atom : NE
Its Hashing code  956
Its root atom symbol N
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:H-1:H-1:
Its atom type main sec N(CCHH)(H)2
Its atom type full N(CCHH)(H)2

Atom2 : CD
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:3:1:1:
Its codNBSymb C-4:N-3:H-1:H-1:
Its atom type main section C(CCHH)(NHH)(H)2
Its atom type full C(CCHH)(NHH)(H)2

Atom3: HE2
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 3:
Its codNBSymb N-3:
Its atom type main section H(NCH)
Its atom type full H(NCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP3
Find ha1 956
Find ha2 490
Find ha3 951
Found 0:SP3_SP-NON_SP3
Found N
Found C
Found H
Found 4:1:1:
Found 4:3:1:1:
Found 3:
Found C-4:H-1:H-1:
Found C-4:N-3:H-1:H-1:
Found N-3:
Found N(CCHH)(H)2
Found C(CCHH)(NHH)(H)2
Found H(NCH)
aNum 3
tLev 1
Angle value 109
Angle siga 77.1
Number of observations  80
Approximation level 0
Level finished 
Finally the angle value is 109
It sig value is 77.1
Target angle value : 109

%=========================================%
Angle between NE(center) and HE2 and HE1

Center Atom : NE
Its Hashing code  956
Its root atom symbol N
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:H-1:H-1:
Its atom type main sec N(CCHH)(H)2
Its atom type full N(CCHH)(H)2

Atom2 : HE2
Its Hashing code 951
Its root atom symbol H
Its codNB2Symb 3:
Its codNBSymb N-3:
Its atom type main section H(NCH)
Its atom type full H(NCH)

Atom3: HE1
Its Hashing code  951
Its root atom symbol H
Its codNB2Symb 3:
Its codNBSymb N-3:
Its atom type main section H(NCH)
Its atom type full H(NCH)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP3_SP-NON_SP-NON
Find ha1 956
Find ha2 951
Find ha3 951
Found 0:SP3_SP-NON_SP-NON
Found N
Found H
Found H
Found 4:1:1:
Found 3:
Found 3:
Found C-4:H-1:H-1:
Found N-3:
Found N-3:
Found N(CCHH)(H)2
Found H(NCH)
Found H(NCH)
aNum 3
tLev 1
Angle value 108
Angle siga 34.2
Number of observations  179
Approximation level 0
Level finished 
Finally the angle value is 108
It sig value is 34.2
Target angle value : 108

%=========================================%
Angle between C(center) and CA and O

Center Atom : C
Its Hashing code  930
Its root atom symbol C
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:O-1:O-1:
Its atom type main sec C(CCHN)(O)2
Its atom type full C(CCHN)(O)2

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: O
Its Hashing code  863
Its root atom symbol O
Its codNB2Symb 3:
Its codNBSymb C-3:
Its atom type main section O(CCO)
Its atom type full O(CCO)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP2_SP2_SP3
Find ha1 930
Find ha2 490
Find ha3 863
Found 0:SP2_SP2_SP3
Found C
Found C
Found O
Found 4:1:1:
Found 4:4:3:1:
Found 3:
Found C-4:O-1:O-1:
Found C-4:N-4:C-3:H-1:
Found C-3:
Found C(CCHN)(O)2
Found C(CCHH)(NH3)(COO)(H)
Found O(CCO)
aNum 3
tLev 1
Angle value 117
Angle siga 1.6
Number of observations  296
Approximation level 0
Level finished 
Finally the angle value is 117
It sig value is 1.6
Target angle value : 117

%=========================================%
Angle between C(center) and CA and OXT

Center Atom : C
Its Hashing code  930
Its root atom symbol C
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:O-1:O-1:
Its atom type main sec C(CCHN)(O)2
Its atom type full C(CCHN)(O)2

Atom2 : CA
Its Hashing code 490
Its root atom symbol C
Its codNB2Symb 4:4:3:1:
Its codNBSymb C-4:N-4:C-3:H-1:
Its atom type main section C(CCHH)(NH3)(COO)(H)
Its atom type full C(CCHH)(NH3)(COO)(H)

Atom3: OXT
Its Hashing code  863
Its root atom symbol O
Its codNB2Symb 3:
Its codNBSymb C-3:
Its atom type main section O(CCO)
Its atom type full O(CCO)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP2_SP2_SP3
Find ha1 930
Find ha2 490
Find ha3 863
Found 0:SP2_SP2_SP3
Found C
Found C
Found O
Found 4:1:1:
Found 4:4:3:1:
Found 3:
Found C-4:O-1:O-1:
Found C-4:N-4:C-3:H-1:
Found C-3:
Found C(CCHN)(O)2
Found C(CCHH)(NH3)(COO)(H)
Found O(CCO)
aNum 3
tLev 1
Angle value 117
Angle siga 1.6
Number of observations  296
Approximation level 0
Level finished 
Finally the angle value is 117
It sig value is 1.6
Target angle value : 117

%=========================================%
Angle between C(center) and OXT and O

Center Atom : C
Its Hashing code  930
Its root atom symbol C
Its codNB2Symb 4:1:1:
Its codNBSymb C-4:O-1:O-1:
Its atom type main sec C(CCHN)(O)2
Its atom type full C(CCHN)(O)2

Atom2 : OXT
Its Hashing code 863
Its root atom symbol O
Its codNB2Symb 3:
Its codNBSymb C-3:
Its atom type main section O(CCO)
Its atom type full O(CCO)

Atom3: O
Its Hashing code  863
Its root atom symbol O
Its codNB2Symb 3:
Its codNBSymb C-3:
Its atom type main section O(CCO)
Its atom type full O(CCO)

These 3 atoms are in a ring of size 0
The hybridization on three atoms is 0:SP2_SP2_SP2
Find ha1 930
Find ha2 863
Find ha3 863
Found 0:SP2_SP2_SP2
Found C
Found O
Found O
Found 4:1:1:
Found 3:
Found 3:
Found C-4:O-1:O-1:
Found C-3:
Found C-3:
Found C(CCHN)(O)2
Found O(CCO)
Found O(CCO)
aNum 3
tLev 1
Angle value 126
Angle siga 1.11
Number of observations  732
Approximation level 0
Level finished 
Finally the angle value is 126
It sig value is 1.5
Target angle value : 126
There are 0 rings 
These are: 
Search target angles finished at Mon Apr  3 00:01:01 2023
it takes 0 to search for all target angles 
Finish searching angles 
look at torsion 0
atom1 CB  atom2 CA  atom3 N  atom4 H
look at torsion 1
atom1 CB  atom2 CA  atom3 N  atom4 H2
look at torsion 2
atom1 CB  atom2 CA  atom3 N  atom4 H3
look at torsion 3
atom1 C  atom2 CA  atom3 N  atom4 H
look at torsion 4
atom1 C  atom2 CA  atom3 N  atom4 H2
look at torsion 5
atom1 C  atom2 CA  atom3 N  atom4 H3
look at torsion 6
atom1 HA  atom2 CA  atom3 N  atom4 H
look at torsion 7
atom1 HA  atom2 CA  atom3 N  atom4 H2
look at torsion 8
atom1 HA  atom2 CA  atom3 N  atom4 H3
look at torsion 9
atom1 N  atom2 CA  atom3 CB  atom4 CG
look at torsion 10
atom1 N  atom2 CA  atom3 CB  atom4 HB2
look at torsion 11
atom1 N  atom2 CA  atom3 CB  atom4 HB3
look at torsion 12
atom1 C  atom2 CA  atom3 CB  atom4 CG
look at torsion 13
atom1 C  atom2 CA  atom3 CB  atom4 HB2
look at torsion 14
atom1 C  atom2 CA  atom3 CB  atom4 HB3
look at torsion 15
atom1 HA  atom2 CA  atom3 CB  atom4 CG
look at torsion 16
atom1 HA  atom2 CA  atom3 CB  atom4 HB2
look at torsion 17
atom1 HA  atom2 CA  atom3 CB  atom4 HB3
look at torsion 18
atom1 O  atom2 C  atom3 CA  atom4 N
look at torsion 19
atom1 O  atom2 C  atom3 CA  atom4 CB
look at torsion 20
atom1 O  atom2 C  atom3 CA  atom4 HA
look at torsion 21
atom1 OXT  atom2 C  atom3 CA  atom4 N
look at torsion 22
atom1 OXT  atom2 C  atom3 CA  atom4 CB
look at torsion 23
atom1 OXT  atom2 C  atom3 CA  atom4 HA
look at torsion 24
atom1 CA  atom2 CB  atom3 CG  atom4 CD
look at torsion 25
atom1 CA  atom2 CB  atom3 CG  atom4 HG2
look at torsion 26
atom1 CA  atom2 CB  atom3 CG  atom4 HG3
look at torsion 27
atom1 HB2  atom2 CB  atom3 CG  atom4 CD
look at torsion 28
atom1 HB2  atom2 CB  atom3 CG  atom4 HG2
look at torsion 29
atom1 HB2  atom2 CB  atom3 CG  atom4 HG3
look at torsion 30
atom1 HB3  atom2 CB  atom3 CG  atom4 CD
look at torsion 31
atom1 HB3  atom2 CB  atom3 CG  atom4 HG2
look at torsion 32
atom1 HB3  atom2 CB  atom3 CG  atom4 HG3
look at torsion 33
atom1 NE  atom2 CD  atom3 CG  atom4 CB
look at torsion 34
atom1 NE  atom2 CD  atom3 CG  atom4 HG2
look at torsion 35
atom1 NE  atom2 CD  atom3 CG  atom4 HG3
look at torsion 36
atom1 HD2  atom2 CD  atom3 CG  atom4 CB
look at torsion 37
atom1 HD2  atom2 CD  atom3 CG  atom4 HG2
look at torsion 38
atom1 HD2  atom2 CD  atom3 CG  atom4 HG3
look at torsion 39
atom1 HD3  atom2 CD  atom3 CG  atom4 CB
look at torsion 40
atom1 HD3  atom2 CD  atom3 CG  atom4 HG2
look at torsion 41
atom1 HD3  atom2 CD  atom3 CG  atom4 HG3
look at torsion 42
atom1 CG  atom2 CD  atom3 NE  atom4 HE1
look at torsion 43
atom1 CG  atom2 CD  atom3 NE  atom4 HE2
look at torsion 44
atom1 HD2  atom2 CD  atom3 NE  atom4 HE1
look at torsion 45
atom1 HD2  atom2 CD  atom3 NE  atom4 HE2
look at torsion 46
atom1 HD3  atom2 CD  atom3 NE  atom4 HE1
look at torsion 47
atom1 HD3  atom2 CD  atom3 NE  atom4 HE2
Number of torsions is 9
Number of torsions is 9
Number of torsions is 6
Number of torsions is 9
Number of torsions is 9
Number of torsions is 6
Total number of torsions is 48
Number of torsions in the mini-set 6
The torsion selected for the bond of atom CA and N
 is 180
The other two atoms are atom CB and H
The torsion selected for the bond of atom CA and CB
 is 180
The other two atoms are atom N and CG
The torsion selected for the bond of atom C and CA
 is 0
The other two atoms are atom O and N
The torsion selected for the bond of atom CB and CG
 is 180
The other two atoms are atom CA and CD
The torsion selected for the bond of atom CD and CG
 is 180
The other two atoms are atom NE and CB
The torsion selected for the bond of atom CD and NE
 is 180
The other two atoms are atom CG and HE1
Originally the system has 48
Number of torsions from cod section 48
NNN 
There are 1 planes. They are 
One Plane with 4 atoms 
C
CA
O
OXT

=========END OF PROCESS INFORMATION
 ==========
