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
PRO PRO PROLINE P-peptide 17 8 .

data_comp_PRO
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
PRO N   N   N NT2 1  39.160 37.649 83.026
PRO CA  CA  C CH1 0  38.550 38.680 82.125
PRO C   C   C C   0  37.155 39.077 82.602
PRO O   O   O O   0  36.450 38.196 83.146
PRO CB  CB  C CH2 0  38.553 38.007 80.756
PRO CG  CG  C CH2 0  38.265 36.558 81.098
PRO CD  CD  C CH2 0  38.934 36.298 82.416
PRO OXT OXT O OC  -1 36.821 40.268 82.409
PRO H   H   H H   0  40.054 37.806 83.097
PRO H2  H2  H H   0  38.800 37.681 83.862
PRO HA  HA  H H   0  39.125 39.473 82.102
PRO HB3 HB3 H H   0  39.422 38.100 80.320
PRO HB2 HB2 H H   0  37.858 38.378 80.178
PRO HG3 HG3 H H   0  38.625 35.964 80.410
PRO HG2 HG2 H H   0  37.302 36.406 81.169
PRO HD3 HD3 H H   0  38.363 35.755 82.994
PRO HD2 HD2 H H   0  39.785 35.835 82.289

loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PRO N   n/a CA  START
PRO CA  N   C   .
PRO HA  CA  .   .
PRO CB  CA  CG  .
PRO HB3 CB  .   .
PRO HB2 CB  .   .
PRO CG  CB  CD  .
PRO HG3 CG  .   .
PRO HG2 CG  .   .
PRO CD  CG  HD2 .
PRO HD3 CD  .   .
PRO HD2 CD  .   .
PRO C   CA  .   END
PRO O   C   .   .
PRO OXT C   .   .
PRO H   N   .   .
PRO H2  N   .   .
PRO CD  N   .   ADD

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
PRO N   N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}
PRO CA  C[5](C[5]C[5]HH)(N[5]C[5]HH)(COO)(H){4|H<1>}
PRO C   C(C[5]C[5]N[5]H)(O)2
PRO O   O(CC[5]O)
PRO CB  C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{4|H<1>}
PRO CG  C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,3|H<1>}
PRO CD  C[5](C[5]C[5]HH)(N[5]C[5]HH)(H)2{1|C<3>,3|H<1>}
PRO OXT O(CC[5]O)
PRO H   H(N[5]C[5]2H)
PRO H2  H(N[5]C[5]2H)
PRO HA  H(C[5]C[5]N[5]C)
PRO HB3 H(C[5]C[5]2H)
PRO HB2 H(C[5]C[5]2H)
PRO HG3 H(C[5]C[5]2H)
PRO HG2 H(C[5]C[5]2H)
PRO HD3 H(C[5]C[5]N[5]H)
PRO HD2 H(C[5]C[5]N[5]H)

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
PRO N  CA  SINGLE n 1.496 0.0142 1.496 0.0142
PRO N  CD  SINGLE n 1.499 0.0135 1.499 0.0135
PRO CA C   SINGLE n 1.525 0.0103 1.525 0.0103
PRO CA CB  SINGLE n 1.526 0.0157 1.526 0.0157
PRO C  O   DOUBLE n 1.252 0.0117 1.252 0.0117
PRO C  OXT SINGLE n 1.252 0.0117 1.252 0.0117
PRO CB CG  SINGLE n 1.516 0.0179 1.516 0.0179
PRO CG CD  SINGLE n 1.497 0.0200 1.497 0.0200
PRO N  H   SINGLE n 1.018 0.0520 0.910 0.0200
PRO N  H2  SINGLE n 1.018 0.0520 0.910 0.0200
PRO CA HA  SINGLE n 1.092 0.0100 0.980 0.0200
PRO CB HB3 SINGLE n 1.092 0.0100 0.977 0.0145
PRO CB HB2 SINGLE n 1.092 0.0100 0.977 0.0145
PRO CG HG3 SINGLE n 1.092 0.0100 0.978 0.0181
PRO CG HG2 SINGLE n 1.092 0.0100 0.978 0.0181
PRO CD HD3 SINGLE n 1.092 0.0100 0.977 0.0199
PRO CD HD2 SINGLE n 1.092 0.0100 0.977 0.0199

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
PRO CA  N  CD  107.978 1.50
PRO CA  N  H   109.889 3.00
PRO CA  N  H2  109.889 3.00
PRO CD  N  H   110.257 3.00
PRO CD  N  H2  110.257 3.00
PRO H   N  H2  108.772 3.00
PRO N   CA C   110.397 1.50
PRO N   CA CB  103.994 1.50
PRO N   CA HA  109.579 1.50
PRO C   CA CB  113.159 3.00
PRO C   CA HA  109.687 1.50
PRO CB  CA HA  109.910 1.89
PRO CA  C  O   116.979 3.00
PRO CA  C  OXT 116.979 3.00
PRO O   C  OXT 126.043 1.52
PRO CA  CB CG  101.701 3.00
PRO CA  CB HB3 110.865 1.50
PRO CA  CB HB2 110.865 1.50
PRO CG  CB HB3 110.891 1.59
PRO CG  CB HB2 110.891 1.59
PRO HB3 CB HB2 108.880 2.25
PRO CB  CG CD  105.541 3.00
PRO CB  CG HG3 110.897 1.50
PRO CB  CG HG2 110.897 1.50
PRO CD  CG HG3 110.621 1.50
PRO CD  CG HG2 110.621 1.50
PRO HG3 CG HG2 108.871 1.50
PRO N   CD CG  104.386 2.30
PRO N   CD HD3 110.569 1.50
PRO N   CD HD2 110.569 1.50
PRO CG  CD HD3 111.131 1.62
PRO CG  CD HD2 111.131 1.62
PRO HD3 CD HD2 109.116 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
PRO chi1       N  CA CB CG -60.000 10.0 3
PRO chi2       CA CB CG CD 180.000 10.0 3
PRO sp3_sp3_1  CB CA N  CD 60.000  10.0 3
PRO sp3_sp3_28 N  CD CG CB -60.000 10.0 3
PRO sp3_sp3_37 CG CD N  CA 180.000 10.0 3
PRO 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
PRO 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
PRO plan-1 C   0.020
PRO plan-1 CA  0.020
PRO plan-1 O   0.020
PRO 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
PRO SMILES           ACDLabs              10.04 "O=C(O)C1NCCC1"
PRO SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H]1CCCN1"
PRO SMILES           CACTVS               3.341 "OC(=O)[CH]1CCCN1"
PRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@H](NC1)C(=O)O"
PRO SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(NC1)C(=O)O"
PRO InChI            InChI                1.03  "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"
PRO InChIKey         InChI                1.03  ONIBWKKTOPOVIA-BYPYZUCNSA-N

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
PRO acedrg          281       "dictionary generator"
PRO acedrg_database 12        "data source"
PRO rdkit           2019.09.1 "Chemoinformatics tool"
PRO refmac5         5.8.0419  "optimization tool"
