#
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
THR   THR       THREONINE L-PEPTIDE 17 8 . 
#
data_comp_THR
_chem_comp.pdbx_type        HETAIN
#

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_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
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
THR N    N    N NT3 1  36.292 32.058 31.791 36.292 32.058 31.791
THR CA   CA   C CH1 0  35.055 31.231 31.797 35.055 31.231 31.797
THR C    C    C C   0  35.123 30.250 30.633 35.123 30.250 30.633
THR O    O    O O   0  35.444 30.704 29.508 35.444 30.704 29.508
THR CB   CB   C CH1 0  33.796 32.116 31.745 33.796 32.116 31.745
THR OG1  OG1  O OH1 0  33.921 33.135 32.739 33.921 33.135 32.739
THR CG2  CG2  C CH3 0  32.489 31.362 31.963 32.489 31.362 31.963
THR OXT  OXT  O OC  -1 34.850 29.054 30.883 34.850 29.054 30.883
THR H    H    H H   0  36.284 32.635 32.485 36.284 32.635 32.485
THR H2   H2   H H   0  36.357 32.516 31.016 36.357 32.516 31.016
THR H3   H3   H H   0  37.014 31.523 31.874 37.014 31.523 31.874
THR HA   HA   H H   0  35.041 30.718 32.637 35.041 30.718 32.637
THR HB   HB   H H   0  33.752 32.544 30.857 33.752 32.544 30.857
THR HG1  HG1  H H   0  33.975 32.835 33.555 33.975 32.835 33.555
THR HG21 HG21 H H   0  31.750 31.993 31.966 31.750 31.993 31.966
THR HG22 HG22 H H   0  32.516 30.897 32.817 32.516 30.897 32.817
THR HG23 HG23 H H   0  32.357 30.717 31.248 32.357 30.717 31.248

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
THR N    N(CCCH)(H)3
THR CA   C(CCHO)(NH3)(COO)(H)
THR C    C(CCHN)(O)2
THR O    O(CCO)
THR CB   C(CCHN)(CH3)(OH)(H)
THR OG1  O(CCCH)(H)
THR CG2  C(CCHO)(H)3
THR OXT  O(CCO)
THR H    H(NCHH)
THR H2   H(NCHH)
THR H3   H(NCHH)
THR HA   H(CCCN)
THR HB   H(CCCO)
THR HG1  H(OC)
THR HG21 H(CCHH)
THR HG22 H(CCHH)
THR HG23 H(CCHH)

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
THR N   CA   SINGLE n 1.480 0.0122 1.480 0.0122
THR CA  C    SINGLE n 1.515 0.0129 1.515 0.0129
THR CA  CB   SINGLE n 1.528 0.0100 1.528 0.0100
THR C   O    DOUBLE n 1.251 0.0183 1.251 0.0183
THR C   OXT  SINGLE n 1.251 0.0183 1.251 0.0183
THR CB  OG1  SINGLE n 1.424 0.0100 1.424 0.0100
THR CB  CG2  SINGLE n 1.518 0.0100 1.518 0.0100
THR N   H    SINGLE n 1.018 0.0520 0.902 0.0102
THR N   H2   SINGLE n 1.018 0.0520 0.902 0.0102
THR N   H3   SINGLE n 1.018 0.0520 0.902 0.0102
THR CA  HA   SINGLE n 1.092 0.0100 0.982 0.0200
THR CB  HB   SINGLE n 1.092 0.0100 0.987 0.0100
THR OG1 HG1  SINGLE n 0.972 0.0180 0.864 0.0200
THR CG2 HG21 SINGLE n 1.092 0.0100 0.972 0.0156
THR CG2 HG22 SINGLE n 1.092 0.0100 0.972 0.0156
THR CG2 HG23 SINGLE n 1.092 0.0100 0.972 0.0156

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
THR CA   N   H    109.577 1.50
THR CA   N   H2   109.577 1.50
THR CA   N   H3   109.577 1.50
THR H    N   H2   109.032 3.00
THR H    N   H3   109.032 3.00
THR H2   N   H3   109.032 3.00
THR N    CA  C    109.121 1.50
THR N    CA  CB   109.645 1.84
THR N    CA  HA   108.639 1.50
THR C    CA  CB   111.778 1.58
THR C    CA  HA   109.055 1.50
THR CB   CA  HA   108.870 1.50
THR CA   C   O    117.098 1.50
THR CA   C   OXT  117.098 1.50
THR O    C   OXT  125.804 1.50
THR CA   CB  OG1  105.245 3.00
THR CA   CB  CG2  112.544 1.50
THR CA   CB  HB   109.595 2.39
THR OG1  CB  CG2  109.974 3.00
THR OG1  CB  HB   109.323 1.86
THR CG2  CB  HB   109.170 2.61
THR CB   OG1 HG1  109.544 3.00
THR CB   CG2 HG21 109.532 1.50
THR CB   CG2 HG22 109.532 1.50
THR CB   CG2 HG23 109.532 1.50
THR HG21 CG2 HG22 109.425 1.50
THR HG21 CG2 HG23 109.425 1.50
THR HG22 CG2 HG23 109.425 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
THR chi1      N  CA CB  CG2  -60.000 10.0 3
THR hh1       CA CB OG1 HG1  -60.000 10.0 3
THR hh2       CA CB CG2 HG23 -60.000 10.0 3
THR sp3_sp3_1 C  CA N   H    180.000 10.0 3
THR sp2_sp3_1 O  C  CA  N    0.000   20.0 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
THR chir_1 CA N   C  CB  positive
THR chir_2 CB OG1 CA CG2 negative

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
THR plan-1 C   0.020
THR plan-1 CA  0.020
THR plan-1 O   0.020
THR 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
THR  SMILES            ACDLabs               10.04  "O=C(O)C(N)C(O)C"
THR  SMILES_CANONICAL  CACTVS                3.341  "C[C@@H](O)[C@H](N)C(O)=O"
THR  SMILES            CACTVS                3.341  "C[CH](O)[CH](N)C(O)=O"
THR  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[C@H]([C@@H](C(=O)O)N)O"
THR  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C(C(=O)O)N)O"
THR  InChI             InChI                 1.03   "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1"
THR  InChIKey          InChI                 1.03   AYFVYJQAPQTCCC-GBXIJSLDSA-N

loop_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
THR     acedrg               293         "dictionary generator"                  
THR     acedrg_database      12          "data source"                           
THR     rdkit                2019.09.1   "Chemoinformatics tool"
THR servalcat 0.4.71 'optimization tool'
