# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:39:22 2021
#   Inital geometry file: a 96 line input string
#   Ligand name: (2~{S})-2-azanyl-3-[4-(2-phenylhydrazinyl)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(NNc2ccccc2)cc1)C(O)=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OZW  OZW  '(2~{S})-2-azanyl-3-[4-(2-phenylhydrazinyl)phenyl]propanoic acid'  L-peptide  37  20  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OZW
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OZW  C4    C  CR16  0  -0.245  18.4444  11.3479  -45.9892
 OZW  C5    C  CR16  0  -0.289  18.3524  11.3703  -44.6040
 OZW  C6    C  CR6   0   0.341  17.2445  13.4330  -46.1481
 OZW  C1    C  CR16  0  -0.343  17.1554  13.4597  -44.7522
 OZW  C2    C  CR16  0  -0.322  17.9010  12.3644  -46.7621
 OZW  C3    C  CR16  0  -0.246  17.7024  12.4376  -43.9945
 OZW  N     N  NH2   0  -0.795  19.7364  20.0064  -49.9912
 OZW  CA    C  CH1   0  -0.189  20.9561  19.5457  -49.3675
 OZW  C     C  C     0   0.535  22.1106  20.4228  -49.8077
 OZW  O     O  O     0  -0.434  22.0531  21.2714  -50.6605
 OZW  CG    C  CR6   0   0.083  20.1278  17.1609  -49.3545
 OZW  CD1   C  CR16  0  -0.298  19.1510  16.7422  -50.2564
 OZW  CD2   C  CR16  0  -0.290  20.0193  16.7168  -48.0403
 OZW  CE1   C  CR16  0  -0.327  18.1128  15.9144  -49.8661
 OZW  CE2   C  CR16  0  -0.304  18.9862  15.8874  -47.6294
 OZW  CZ    C  CR6   0   0.330  18.0151  15.4737  -48.5436
 OZW  N1    N  NH1   0  -0.554  16.6435  14.4473  -46.8782
 OZW  N2    N  NH1   0  -0.553  16.9850  14.6110  -48.1929
 OZW  H41   H  HCR6  0   0.251  18.9481  10.5269  -46.4839
 OZW  H51   H  HCR6  0   0.247  18.7800  10.5733  -44.0105
 OZW  H11   H  HCR6  0   0.257  16.6552  14.2874  -44.2623
 OZW  H21   H  HCR6  0   0.258  17.9837  12.3294  -47.8400
 OZW  H31   H  HCR6  0   0.252  17.6214  12.4798  -42.9156
 OZW  H2    H  HNH2  0   0.352  19.5262  20.9498  -49.6911
 OZW  HA    H  HCH1  0   0.253  20.9330  19.5868  -48.2672
 OZW  HD11  H  HCR6  0   0.250  19.2003  17.0701  -51.2882
 OZW  HD21  H  HCR6  0   0.247  20.7613  17.0199  -47.3100
 OZW  HE11  H  HCR6  0   0.259  17.3685  15.6070  -50.5918
 OZW  HE21  H  HCR6  0   0.262  18.9501  15.5633  -46.5978
 OZW  H12   H  HNH1  0   0.378  16.4485  15.2997  -46.3676
 OZW  H22   H  HNH1  0   0.388  16.1887  14.6131  -48.8116
 OZW  OXT   O  OH1   0  -0.596  23.2184  20.1454  -49.1287
 OZW  H3    H  HOH1  0   0.482  23.9458  20.7066  -49.4362
 OZW  CB    C  CH2   0  -0.511  21.2385  18.0842  -49.7698
 OZW  H1    H  HNH2  0   0.357  18.9678  19.4356  -49.6625
 OZW  HB2   H  HCH2  0   0.254  21.3743  18.0388  -50.8534
 OZW  HB3   H  HCH2  0   0.261  22.1754  17.7620  -49.3129

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.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OZW  O    C     double    1.231  0.020  1.231
 OZW  N    CA    single    1.458  0.019  1.458
 OZW  CD1  CE1   aromatic  1.384  0.020  1.384
 OZW  CD1  CG    aromatic  1.394  0.020  1.394
 OZW  C    CA    single    1.525  0.021  1.525
 OZW  CB   CA    single    1.530  0.020  1.530
 OZW  CB   CG    single    1.503  0.020  1.503
 OZW  CE1  CZ    aromatic  1.397  0.020  1.397
 OZW  CG   CD2   aromatic  1.391  0.020  1.391
 OZW  CZ   N2    single    1.389  0.020  1.389
 OZW  CZ   CE2   aromatic  1.396  0.020  1.396
 OZW  CD2  CE2   aromatic  1.387  0.020  1.387
 OZW  N2   N1    single    1.368  0.020  1.368
 OZW  C2   C4    aromatic  1.388  0.020  1.388
 OZW  C2   C6    aromatic  1.396  0.020  1.396
 OZW  N1   C6    single    1.387  0.020  1.387
 OZW  C4   C5    aromatic  1.388  0.020  1.388
 OZW  C6   C1    aromatic  1.399  0.020  1.399
 OZW  C5   C3    aromatic  1.390  0.020  1.390
 OZW  C1   C3    aromatic  1.385  0.020  1.385
 OZW  C4   H41   single    0.930  0.020  1.080
 OZW  C5   H51   single    0.930  0.020  1.080
 OZW  C1   H11   single    0.930  0.020  1.080
 OZW  C2   H21   single    0.930  0.020  1.080
 OZW  C3   H31   single    0.930  0.020  1.080
 OZW  N    H1    single    0.890  0.020  1.040
 OZW  N    H2    single    0.890  0.020  1.040
 OZW  CA   HA    single    0.970  0.020  0.970
 OZW  CB   HB2   single    0.970  0.020  1.090
 OZW  CB   HB3   single    0.970  0.020  1.090
 OZW  CD1  HD11  single    0.930  0.020  1.080
 OZW  CD2  HD21  single    0.930  0.020  1.080
 OZW  CE1  HE11  single    0.930  0.020  1.080
 OZW  CE2  HE21  single    0.930  0.020  1.080
 OZW  N1   H12   single    0.890  0.020  1.040
 OZW  N2   H22   single    0.890  0.020  1.040
 OZW  C    OXT   single    1.329  0.020  1.329
 OZW  OXT  H3    single    0.850  0.020  0.980

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
 OZW  H41   C4   C2   118.89  3.000
 OZW  H41   C4   C5   119.92  3.000
 OZW  C2    C4   C5   121.19  3.000
 OZW  H51   C5   C3   120.66  3.000
 OZW  H51   C5   C4   120.61  3.000
 OZW  C3    C5   C4   118.73  3.000
 OZW  N1    C6   C2   122.14  3.000
 OZW  N1    C6   C1   118.93  3.000
 OZW  C2    C6   C1   118.91  3.000
 OZW  H11   C1   C3   119.90  3.000
 OZW  H11   C1   C6   119.66  3.000
 OZW  C3    C1   C6   120.44  3.000
 OZW  H21   C2   C6   119.93  3.000
 OZW  H21   C2   C4   120.09  3.000
 OZW  C6    C2   C4   119.98  3.000
 OZW  H31   C3   C1   119.13  3.000
 OZW  H31   C3   C5   120.11  3.000
 OZW  C1    C3   C5   120.76  3.000
 OZW  H2    N    H1   105.76  3.000
 OZW  H2    N    CA   110.14  3.000
 OZW  H1    N    CA   108.72  3.000
 OZW  HA    CA   CB   109.00  3.000
 OZW  HA    CA   C    109.00  3.000
 OZW  CB    CA   C    110.10  1.900
 OZW  HA    CA   N    110.00  3.000
 OZW  CB    CA   N    110.50  1.700
 OZW  C     CA   N    111.00  2.800
 OZW  OXT   C    O    123.28  3.000
 OZW  OXT   C    CA   111.47  3.000
 OZW  O     C    CA   120.80  1.700
 OZW  CD2   CG   CD1  117.43  3.000
 OZW  CD2   CG   CB   120.98  3.000
 OZW  CD1   CG   CB   121.58  3.000
 OZW  HD11  CD1  CE1  118.92  3.000
 OZW  HD11  CD1  CG   119.56  3.000
 OZW  CE1   CD1  CG   121.53  3.000
 OZW  HD21  CD2  CE2  118.51  3.000
 OZW  HD21  CD2  CG   119.57  3.000
 OZW  CE2   CD2  CG   121.91  3.000
 OZW  HE11  CE1  CZ   119.74  3.000
 OZW  HE11  CE1  CD1  119.73  3.000
 OZW  CZ    CE1  CD1  120.53  3.000
 OZW  HE21  CE2  CZ   120.82  3.000
 OZW  HE21  CE2  CD2  119.10  3.000
 OZW  CZ    CE2  CD2  120.08  3.000
 OZW  N2    CZ   CE2  122.32  3.000
 OZW  CE2   CZ   CE1  118.52  3.000
 OZW  N2    CZ   CE1  119.13  3.000
 OZW  H12   N1   N2   115.59  3.000
 OZW  H12   N1   C6   115.70  3.000
 OZW  N2    N1   C6   119.02  3.000
 OZW  H22   N2   N1   113.12  3.000
 OZW  H22   N2   CZ   115.44  3.000
 OZW  N1    N2   CZ   120.15  3.000
 OZW  H3    OXT  C    110.05  3.000
 OZW  HB3   CB   HB2  107.23  3.000
 OZW  HB3   CB   CG   109.72  3.000
 OZW  HB2   CB   CG   109.89  3.000
 OZW  HB3   CB   CA   109.15  3.000
 OZW  HB2   CB   CA   108.72  3.000
 OZW  CG    CB   CA   112.01  3.000

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
 OZW  CONST_01  C1    C6   C2   C4     0.00   0.0  0
 OZW  CONST_02  C1    C3   C5   C4     0.00   0.0  0
 OZW  CONST_03  C6    C2   C4   C5     0.00   0.0  0
 OZW  CONST_04  C6    C1   C3   C5     0.00   0.0  0
 OZW  CONST_05  C3    C5   C4   C2     0.00   0.0  0
 OZW  CONST_06  C3    C1   C6   C2     0.00   0.0  0
 OZW  CONST_07  CZ    CE1  CD1  CG     0.00   0.0  0
 OZW  CONST_08  CZ    CE2  CD2  CG     0.00   0.0  0
 OZW  CONST_09  CE2   CZ   CE1  CD1    0.00   0.0  0
 OZW  CONST_10  CE2   CD2  CG   CD1    0.00   0.0  0
 OZW  CONST_11  CE1   CD1  CG   CD2    0.00   0.0  0
 OZW  CONST_12  CE1   CZ   CE2  CD2    0.00   0.0  0
 OZW  CONST_13  N1    C6   C2   C4   180.00   0.0  0
 OZW  CONST_14  N1    C6   C1   C3   180.00   0.0  0
 OZW  CONST_15  CE1   CD1  CG   CB   180.00   0.0  0
 OZW  CONST_16  CE2   CD2  CG   CB   180.00   0.0  0
 OZW  CONST_17  N2    CZ   CE1  CD1  180.00   0.0  0
 OZW  CONST_18  N2    CZ   CE2  CD2  180.00   0.0  0
 OZW  CONST_19  H31   C3   C5   C4   180.00   0.0  0
 OZW  CONST_20  H21   C2   C4   C5   180.00   0.0  0
 OZW  CONST_21  H11   C1   C3   C5   180.00   0.0  0
 OZW  CONST_22  H41   C4   C2   C6   180.00   0.0  0
 OZW  CONST_23  H51   C5   C3   C1   180.00   0.0  0
 OZW  CONST_24  HE11  CE1  CD1  CG   180.00   0.0  0
 OZW  CONST_25  HE21  CE2  CD2  CG   180.00   0.0  0
 OZW  CONST_26  HD21  CD2  CG   CD1  180.00   0.0  0
 OZW  CONST_27  HD11  CD1  CG   CD2  180.00   0.0  0
 OZW  CONST_35  H3    OXT  C    CA   180.00   0.0  0
 OZW  Var_01    CD1   CG   CB   CA    99.39  30.0  2

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
 OZW  chir_01  CA  N  C  CB  positiv

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
 OZW  plan-1  C4    0.020
 OZW  plan-1  C5    0.020
 OZW  plan-1  C6    0.020
 OZW  plan-1  C1    0.020
 OZW  plan-1  C2    0.020
 OZW  plan-1  C3    0.020
 OZW  plan-1  N1    0.020
 OZW  plan-1  H41   0.020
 OZW  plan-1  H51   0.020
 OZW  plan-1  H11   0.020
 OZW  plan-1  H21   0.020
 OZW  plan-1  H31   0.020
 OZW  plan-2  CG    0.020
 OZW  plan-2  CD1   0.020
 OZW  plan-2  CD2   0.020
 OZW  plan-2  CE1   0.020
 OZW  plan-2  CE2   0.020
 OZW  plan-2  CZ    0.020
 OZW  plan-2  N2    0.020
 OZW  plan-2  HD11  0.020
 OZW  plan-2  HD21  0.020
 OZW  plan-2  HE11  0.020
 OZW  plan-2  HE21  0.020
 OZW  plan-2  CB    0.020
 OZW  plan-3  CZ    0.020
 OZW  plan-3  N1    0.020
 OZW  plan-3  N2    0.020
 OZW  plan-3  H22   0.020
 OZW  plan-4  C6    0.020
 OZW  plan-4  N1    0.020
 OZW  plan-4  N2    0.020
 OZW  plan-4  H12   0.020
 OZW  plan-5  CA    0.020
 OZW  plan-5  C     0.020
 OZW  plan-5  O     0.020
 OZW  plan-5  OXT   0.020
 OZW  plan-5  H3    0.020

