#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ORN     ORN      L-ornithine     L-PEPTIDE     21     9     .     
#
data_comp_ORN
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ORN     N       N       NT3     1       60.220      198.330     50.677      
ORN     CA      C       CH1     0       59.120      198.214     49.681      
ORN     CB      C       CH2     0       58.212      197.014     49.980      
ORN     CG      C       CH2     0       57.604      196.951     51.379      
ORN     CD      C       CH2     0       56.789      195.696     51.601      
ORN     NE      N       N32     0       56.447      195.448     53.006      
ORN     C       C       C       0       58.319      199.529     49.641      
ORN     O       O       O       0       58.080      200.090     50.734      
ORN     OXT     O       OC      -1      57.963      199.944     48.516      
ORN     H       H       H       0       59.914      198.649     51.463      
ORN     H2      H       H       0       60.853      198.892     50.364      
ORN     H3      H       H       0       60.596      197.522     50.817      
ORN     HA      H       H       0       59.529      198.074     48.789      
ORN     HB2     H       H       0       58.732      196.195     49.834      
ORN     HB3     H       H       0       57.480      197.015     49.327      
ORN     HG2     H       H       0       57.025      197.732     51.518      
ORN     HG3     H       H       0       58.322      196.983     52.048      
ORN     HD2     H       H       0       57.290      194.921     51.264      
ORN     HD3     H       H       0       55.954      195.758     51.086      
ORN     HE1     H       H       0       55.862      194.791     53.053      
ORN     HE2     H       H       0       56.075      196.170     53.348      
loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
ORN         N    N(CCCH)(H)3
ORN        CA    C(CCHH)(NH3)(COO)(H)
ORN        CB    C(CCHH)(CCHN)(H)2
ORN        CG    C(CCHH)(CHHN)(H)2
ORN        CD    C(CCHH)(NHH)(H)2
ORN        NE    N(CCHH)(H)2
ORN         C    C(CCHN)(O)2
ORN         O    O(CCO)
ORN       OXT    O(CCO)
ORN         H    H(NCHH)
ORN        H2    H(NCHH)
ORN        H3    H(NCHH)
ORN        HA    H(CCCN)
ORN       HB2    H(CCCH)
ORN       HB3    H(CCCH)
ORN       HG2    H(CCCH)
ORN       HG3    H(CCCH)
ORN       HD2    H(CCHN)
ORN       HD3    H(CCHN)
ORN       HE1    H(NCH)
ORN       HE2    H(NCH)
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ORN           N          CA      SINGLE       n     1.487  0.0100     1.487  0.0100
ORN          CA          CB      SINGLE       n     1.533  0.0100     1.533  0.0100
ORN          CA           C      SINGLE       n     1.538  0.0113     1.538  0.0113
ORN          CB          CG      SINGLE       n     1.522  0.0200     1.522  0.0200
ORN          CG          CD      SINGLE       n     1.513  0.0142     1.513  0.0142
ORN          CD          NE      SINGLE       n     1.467  0.0200     1.467  0.0200
ORN           C           O      DOUBLE       n     1.251  0.0183     1.251  0.0183
ORN           C         OXT      SINGLE       n     1.251  0.0183     1.251  0.0183
ORN           N           H      SINGLE       n     1.036  0.0160     0.902  0.0102
ORN           N          H2      SINGLE       n     1.036  0.0160     0.902  0.0102
ORN           N          H3      SINGLE       n     1.036  0.0160     0.902  0.0102
ORN          CA          HA      SINGLE       n     1.089  0.0100     0.991  0.0200
ORN          CB         HB2      SINGLE       n     1.089  0.0100     0.981  0.0141
ORN          CB         HB3      SINGLE       n     1.089  0.0100     0.981  0.0141
ORN          CG         HG2      SINGLE       n     1.089  0.0100     0.982  0.0163
ORN          CG         HG3      SINGLE       n     1.089  0.0100     0.982  0.0163
ORN          CD         HD2      SINGLE       n     1.089  0.0100     0.983  0.0200
ORN          CD         HD3      SINGLE       n     1.089  0.0100     0.983  0.0200
ORN          NE         HE1      SINGLE       n     1.036  0.0160     0.881  0.0200
ORN          NE         HE2      SINGLE       n     1.036  0.0160     0.881  0.0200
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ORN          CA           N           H     109.990    3.00
ORN          CA           N          H2     109.990    3.00
ORN          CA           N          H3     109.990    3.00
ORN           H           N          H2     109.032    3.00
ORN           H           N          H3     109.032    3.00
ORN          H2           N          H3     109.032    3.00
ORN           N          CA          CB     110.440    2.46
ORN           N          CA           C     109.258    1.50
ORN           N          CA          HA     108.387    1.58
ORN          CB          CA           C     111.059    3.00
ORN          CB          CA          HA     109.080    2.33
ORN           C          CA          HA     108.774    1.79
ORN          CA          CB          CG     114.160    3.00
ORN          CA          CB         HB2     108.677    1.74
ORN          CA          CB         HB3     108.677    1.74
ORN          CG          CB         HB2     108.721    1.50
ORN          CG          CB         HB3     108.721    1.50
ORN         HB2          CB         HB3     107.655    1.50
ORN          CB          CG          CD     113.101    3.00
ORN          CB          CG         HG2     109.216    1.64
ORN          CB          CG         HG3     109.216    1.64
ORN          CD          CG         HG2     108.846    1.54
ORN          CD          CG         HG3     108.846    1.54
ORN         HG2          CG         HG3     107.958    2.23
ORN          CG          CD          NE     114.066    3.00
ORN          CG          CD         HD2     109.277    3.00
ORN          CG          CD         HD3     109.277    3.00
ORN          NE          CD         HD2     108.448    3.00
ORN          NE          CD         HD3     108.448    3.00
ORN         HD2          CD         HD3     107.705    3.00
ORN          CD          NE         HE1     109.340    3.00
ORN          CD          NE         HE2     109.340    3.00
ORN         HE1          NE         HE2     108.079    3.00
ORN          CA           C           O     117.148    1.60
ORN          CA           C         OXT     117.148    1.60
ORN           O           C         OXT     125.704    1.50
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
ORN                  chi1           N          CA          CB          CG      60.000    10.0     3
ORN                  chi2          CA          CB          CG          CD     180.000    10.0     3
ORN                  chi3          CB          CG          CD          NE     180.000    10.0     3
ORN             sp3_sp3_1          CB          CA           N           H     180.000    10.0     3
ORN            sp3_sp3_37          CG          CD          NE         HE1     180.000    10.0     3
ORN             sp2_sp3_1           O           C          CA           N       0.000    10.0     6
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
ORN    chir_1    CA    N    C    CB    positive
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ORN    plan-1           C   0.020
ORN    plan-1          CA   0.020
ORN    plan-1           O   0.020
ORN    plan-1         OXT   0.020
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
ORN SMILES           ACDLabs              12.01 "O=C(O)C(N)CCCN"
ORN InChI            InChI                1.03  "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1"
ORN InChIKey         InChI                1.03  AHLPHDHHMVZTML-BYPYZUCNSA-N
ORN SMILES_CANONICAL CACTVS               3.370 "NCCC[C@H](N)C(O)=O"
ORN SMILES           CACTVS               3.370 "NCCC[CH](N)C(O)=O"
ORN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(C[C@@H](C(=O)O)N)CN"
ORN SMILES           "OpenEye OEToolkits" 1.7.6 "C(CC(C(=O)O)N)CN"
loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
ORN acedrg               272         "dictionary generator"                  
ORN acedrg_database      12          "data source"                           
ORN rdkit                2019.09.1   "Chemoinformatics tool"
ORN refmac5              5.8.0405    "optimization tool"                     
