# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 23:09:55 2022
#   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  36  20  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

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  -0.243  18.5045  11.3564  -45.8622
 OZW  C5    C  CR16   0  -0.287  18.2420  11.3994  -44.4997
 OZW  C6    C  CR6    0   0.344  17.2208  13.3655  -46.2211
 OZW  C1    C  CR16   0  -0.342  16.9591  13.4125  -44.8470
 OZW  C2    C  CR16   0  -0.322  18.0055  12.3248  -46.7221
 OZW  C3    C  CR16   0  -0.245  17.4639  12.4387  -44.0022
 OZW  N     N  NH2    0  -0.805  19.8382  19.8975  -50.1961
 OZW  CA    C  CH1    0  -0.205  20.9951  19.5311  -49.3959
 OZW  C     C  C      0   0.409  22.1986  20.4669  -49.6841
 OZW  O     O  O      0  -0.598  21.9612  21.5246  -50.2999
 OZW  CG    C  CR6    0   0.110  20.2453  17.1151  -49.2982
 OZW  CD1   C  CR16   0  -0.302  19.3428  16.6579  -50.2573
 OZW  CD2   C  CR16   0  -0.301  20.0509  16.6827  -47.9895
 OZW  CE1   C  CR16   0  -0.323  18.3062  15.7995  -49.9312
 OZW  CE2   C  CR16   0  -0.302  19.0171  15.8246  -47.6402
 OZW  CZ    C  CR6    0   0.314  18.1294  15.3670  -48.6148
 OZW  N1    N  NH1    0  -0.555  16.6598  14.3312  -47.0409
 OZW  N2    N  NH1    0  -0.552  17.1112  14.4608  -48.3271
 OZW  H41   H  HCR6   0   0.248  19.1121  10.5579  -46.2700
 OZW  H51   H  HCR6   0   0.243  18.6367  10.6404  -43.8375
 OZW  H11   H  HCR6   0   0.254  16.3543  14.2171  -44.4440
 OZW  H21   H  HCR6   0   0.256  18.2234  12.2750  -47.7802
 OZW  H31   H  HCR6   0   0.249  17.2469  12.4959  -42.9428
 OZW  HA    H  HCH1   0   0.195  20.7991  19.6313  -48.3130
 OZW  HD11  H  HCR6   0   0.237  19.4539  16.9767  -51.2871
 OZW  HD21  H  HCR6   0   0.238  20.7304  17.0167  -47.2130
 OZW  HE11  H  HCR6   0   0.252  17.6246  15.4619  -50.7041
 OZW  HE21  H  HCR6   0   0.259  18.9170  15.5113  -46.6091
 OZW  H12   H  HNH1   0   0.376  16.3889  15.1923  -46.5816
 OZW  H22   H  HNH1   0   0.384  16.3641  14.4283  -49.0047
 OZW  OXT   O  OC    -1  -0.607  23.3026  20.0952  -49.2393
 OZW  H1    H  HNH2   0   0.331  18.9915  19.5675  -49.7520
 OZW  CB    C  CH2    0  -0.487  21.3591  18.0623  -49.6438
 OZW  H2    H  HNH2   0   0.332  19.7820  20.9064  -50.2319
 OZW  HB2   H  HCH2   0   0.219  21.6313  17.9421  -50.6965
 OZW  HB3   H  HCH2   0   0.226  22.2429  17.8183  -49.0535

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     deloc     1.231  0.020  1.231
 OZW  N    CA    single    1.458  0.019  1.458
 OZW  CD1  CE1   aromatic  1.385  0.020  1.385
 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    1.502  0.020  1.502
 OZW  CE1  CZ    aromatic  1.397  0.020  1.397
 OZW  CG   CD2   aromatic  1.392  0.020  1.392
 OZW  CZ   N2    single    1.393  0.020  1.393
 OZW  CZ   CE2   aromatic  1.395  0.020  1.395
 OZW  CD2  CE2   aromatic  1.388  0.020  1.388
 OZW  N2   N1    single    1.369  0.020  1.369
 OZW  C2   C4    aromatic  1.388  0.020  1.388
 OZW  C2   C6    aromatic  1.396  0.020  1.396
 OZW  N1   C6    single    1.385  0.020  1.385
 OZW  C4   C5    aromatic  1.388  0.020  1.388
 OZW  C6   C1    aromatic  1.400  0.020  1.400
 OZW  C5   C3    aromatic  1.390  0.020  1.390
 OZW  C1   C3    aromatic  1.384  0.020  1.384
 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   deloc     1.247  0.020  1.247

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   118.87  3.000
 OZW  H41   C4   C5   119.90  3.000
 OZW  C2    C4   C5   121.23  3.000
 OZW  H51   C5   C3   120.64  3.000
 OZW  H51   C5   C4   120.67  3.000
 OZW  C3    C5   C4   118.70  3.000
 OZW  N1    C6   C2   122.33  3.000
 OZW  N1    C6   C1   118.80  3.000
 OZW  C2    C6   C1   118.84  3.000
 OZW  H11   C1   C3   119.90  3.000
 OZW  H11   C1   C6   119.61  3.000
 OZW  C3    C1   C6   120.49  3.000
 OZW  H21   C2   C6   119.91  3.000
 OZW  H21   C2   C4   120.11  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   107.13  3.000
 OZW  H2    N    CA   108.38  3.000
 OZW  H1    N    CA   110.02  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    126.70  3.000
 OZW  OXT   C    CA   116.15  3.000
 OZW  O     C    CA   120.80  1.700
 OZW  CD2   CG   CD1  117.04  3.000
 OZW  CD2   CG   CB   121.04  3.000
 OZW  CD1   CG   CB   121.90  3.000
 OZW  HD11  CD1  CE1  118.87  3.000
 OZW  HD11  CD1  CG   119.40  3.000
 OZW  CE1   CD1  CG   121.73  3.000
 OZW  HD21  CD2  CE2  118.48  3.000
 OZW  HD21  CD2  CG   119.34  3.000
 OZW  CE2   CD2  CG   122.18  3.000
 OZW  HE11  CE1  CZ   119.72  3.000
 OZW  HE11  CE1  CD1  119.71  3.000
 OZW  CZ    CE1  CD1  120.57  3.000
 OZW  HE21  CE2  CZ   120.77  3.000
 OZW  HE21  CE2  CD2  119.18  3.000
 OZW  CZ    CE2  CD2  120.05  3.000
 OZW  N2    CZ   CE2  122.28  3.000
 OZW  CE2   CZ   CE1  118.43  3.000
 OZW  N2    CZ   CE1  119.24  3.000
 OZW  H12   N1   N2   115.70  3.000
 OZW  H12   N1   C6   115.64  3.000
 OZW  N2    N1   C6   119.23  3.000
 OZW  H22   N2   N1   112.56  3.000
 OZW  H22   N2   CZ   115.05  3.000
 OZW  N1    N2   CZ   119.77  3.000
 OZW  HB3   CB   HB2  107.13  3.000
 OZW  HB3   CB   CG   109.59  3.000
 OZW  HB2   CB   CG   109.67  3.000
 OZW  HB3   CB   CA   108.61  3.000
 OZW  HB2   CB   CA   108.66  3.000
 OZW  CG    CB   CA   113.00  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_29  N2    N1   C6   C1   180.00   0.0  0
 OZW  CONST_30  N2    N1   C6   C2     0.00   0.0  0
 OZW  Var_01    CD1   CG   CB   CA    94.79  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

