# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:14:16 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-(4-aminophenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)c2cccc(c2)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
 VBC  VBC  '3-(4-aminophenyl)benzoic acid'  ligand  26  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VBC
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
 VBC  N    N  NH2    0  -0.858   5.3688  -0.8098   0.0794
 VBC  C    C  CR6    0   0.290   4.0351  -0.4631   0.0537
 VBC  O    O  O      0  -0.593  -3.1238  -2.1471  -0.7172
 VBC  C1   C  CR16   0  -0.310   3.0499  -1.3512   0.5022
 VBC  C10  C  CR16   0  -0.331  -0.5196   1.9748   0.3803
 VBC  C11  C  CR16   0  -0.308   2.2865   1.1614  -0.3480
 VBC  C12  C  CR16   0  -0.309   3.6234   0.8057  -0.3716
 VBC  C2   C  CR16   0  -0.307   1.7167  -0.9830   0.5179
 VBC  C3   C  CR6    0   0.063   1.2975   0.2804   0.0949
 VBC  C4   C  CR6    0   0.119  -0.1279   0.6621   0.1066
 VBC  C5   C  CR16   0  -0.371  -1.1242  -0.2794  -0.1588
 VBC  C6   C  CR6    0  -0.079  -2.4742   0.0547  -0.1522
 VBC  C7   C  C      0   0.397  -3.5333  -0.9995  -0.4555
 VBC  C8   C  CR16   0  -0.311  -2.8367   1.3711   0.1228
 VBC  C9   C  CR16   0  -0.229  -1.8622   2.3235   0.3845
 VBC  O1   O  OC    -1  -0.594  -4.7203  -0.6229  -0.4172
 VBC  H1   H  HNH2   0   0.378   5.9651  -0.2939  -0.5479
 VBC  H    H  HNH2   0   0.379   5.5609  -1.7983   0.0424
 VBC  H2   H  HCR6   0   0.255   3.3362  -2.3374   0.8483
 VBC  H7   H  HCR6   0   0.246   0.2261   2.7264   0.6094
 VBC  H8   H  HCR6   0   0.247   2.0091   2.1440  -0.7101
 VBC  H9   H  HCR6   0   0.254   4.3589   1.5146  -0.7343
 VBC  H3   H  HCR6   0   0.247   0.9885  -1.6971   0.8838
 VBC  H4   H  HCR6   0   0.236  -0.8469  -1.2978  -0.3994
 VBC  H5   H  HCR6   0   0.241  -3.8825   1.6483   0.1331
 VBC  H6   H  HCR6   0   0.247  -2.1477   3.3446   0.6045

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
 VBC  N    C    single    1.378  0.020  1.378
 VBC  C    C12  aromatic  1.400  0.020  1.400
 VBC  C    C1   aromatic  1.400  0.020  1.400
 VBC  C12  C11  aromatic  1.384  0.020  1.384
 VBC  O    C7   deloc     1.246  0.020  1.246
 VBC  C1   C2   aromatic  1.383  0.020  1.383
 VBC  C11  C3   aromatic  1.397  0.020  1.397
 VBC  C2   C3   aromatic  1.397  0.020  1.397
 VBC  C7   O1   deloc     1.246  0.020  1.246
 VBC  C7   C6   single    1.525  0.020  1.525
 VBC  C5   C6   aromatic  1.391  0.020  1.391
 VBC  C5   C4   aromatic  1.396  0.020  1.396
 VBC  C3   C4   single    1.476  0.020  1.476
 VBC  C6   C8   aromatic  1.393  0.020  1.393
 VBC  C4   C10  aromatic  1.397  0.020  1.397
 VBC  C8   C9   aromatic  1.388  0.020  1.388
 VBC  C10  C9   aromatic  1.387  0.020  1.387
 VBC  N    H1   single    0.890  0.020  1.040
 VBC  N    H    single    0.860  0.020  1.020
 VBC  C1   H2   single    0.930  0.020  1.080
 VBC  C10  H7   single    0.930  0.020  1.080
 VBC  C11  H8   single    0.930  0.020  1.080
 VBC  C12  H9   single    0.930  0.020  1.080
 VBC  C2   H3   single    0.930  0.020  1.080
 VBC  C5   H4   single    0.930  0.020  1.080
 VBC  C8   H5   single    0.930  0.020  1.080
 VBC  C9   H6   single    0.930  0.020  1.080

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
 VBC  H    N    H1   111.51  3.000
 VBC  H    N    C    115.50  3.000
 VBC  H1   N    C    115.62  3.000
 VBC  C12  C    C1   117.72  3.000
 VBC  C1   C    N    121.02  3.000
 VBC  C12  C    N    121.21  3.000
 VBC  H2   C1   C2   119.55  3.000
 VBC  H2   C1   C    119.58  3.000
 VBC  C2   C1   C    120.87  3.000
 VBC  H7   C10  C9   119.42  3.000
 VBC  H7   C10  C4   120.02  3.000
 VBC  C9   C10  C4   120.54  3.000
 VBC  H8   C11  C3   119.80  3.000
 VBC  H8   C11  C12  118.35  3.000
 VBC  C3   C11  C12  121.83  3.000
 VBC  H9   C12  C11  119.55  3.000
 VBC  H9   C12  C    119.66  3.000
 VBC  C11  C12  C    120.80  3.000
 VBC  H3   C2   C3   119.78  3.000
 VBC  H3   C2   C1   118.44  3.000
 VBC  C3   C2   C1   121.78  3.000
 VBC  C4   C3   C2   121.43  3.000
 VBC  C4   C3   C11  121.56  3.000
 VBC  C2   C3   C11  117.01  3.000
 VBC  C5   C4   C3   120.88  3.000
 VBC  C3   C4   C10  121.03  3.000
 VBC  C5   C4   C10  118.09  3.000
 VBC  H4   C5   C6   118.41  3.000
 VBC  H4   C5   C4   119.59  3.000
 VBC  C6   C5   C4   121.99  3.000
 VBC  C8   C6   C7   120.79  3.000
 VBC  C8   C6   C5   118.73  3.000
 VBC  C7   C6   C5   120.48  3.000
 VBC  O1   C7   C6   116.53  3.000
 VBC  C6   C7   O    116.75  3.000
 VBC  O1   C7   O    126.72  3.000
 VBC  H5   C8   C9   120.08  3.000
 VBC  H5   C8   C6   119.71  3.000
 VBC  C9   C8   C6   120.21  3.000
 VBC  H6   C9   C8   120.03  3.000
 VBC  H6   C9   C10  119.53  3.000
 VBC  C8   C9   C10  120.44  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
 VBC  CONST_01  C3   C11  C12  C      0.00   0.0  0
 VBC  CONST_02  C3   C2   C1   C      0.00   0.0  0
 VBC  CONST_03  C11  C12  C    C1     0.00   0.0  0
 VBC  CONST_04  C11  C3   C2   C1     0.00   0.0  0
 VBC  CONST_05  C4   C3   C2   C1   180.00   0.0  0
 VBC  CONST_06  C6   C5   C4   C10    0.00   0.0  0
 VBC  CONST_09  C6   C8   C9   C10    0.00   0.0  0
 VBC  CONST_11  C2   C1   C    C12    0.00   0.0  0
 VBC  CONST_12  C2   C3   C11  C12    0.00   0.0  0
 VBC  CONST_13  C4   C3   C11  C12  180.00   0.0  0
 VBC  CONST_15  C6   C5   C4   C3   180.00   0.0  0
 VBC  CONST_16  C9   C10  C4   C3   180.00   0.0  0
 VBC  CONST_17  C8   C6   C5   C4     0.00   0.0  0
 VBC  CONST_18  C8   C9   C10  C4     0.00   0.0  0
 VBC  CONST_19  C9   C8   C6   C5     0.00   0.0  0
 VBC  CONST_20  C9   C10  C4   C5     0.00   0.0  0
 VBC  CONST_21  C11  C12  C    N    180.00   0.0  0
 VBC  CONST_22  C2   C1   C    N    180.00   0.0  0
 VBC  CONST_23  C7   C6   C5   C4   180.00   0.0  0
 VBC  CONST_24  C9   C8   C6   C7   180.00   0.0  0
 VBC  CONST_25  H8   C11  C12  C    180.00   0.0  0
 VBC  CONST_26  H3   C2   C1   C    180.00   0.0  0
 VBC  CONST_27  H9   C12  C    C1   180.00   0.0  0
 VBC  CONST_28  H4   C5   C4   C10  180.00   0.0  0
 VBC  CONST_29  H5   C8   C9   C10  180.00   0.0  0
 VBC  CONST_30  H2   C1   C    C12  180.00   0.0  0
 VBC  CONST_31  H7   C10  C4   C3     0.00   0.0  0
 VBC  CONST_32  H6   C9   C10  C4   180.00   0.0  0
 VBC  Var_01    C5   C6   C7   O     -0.72  30.0  2

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
 VBC  plan-1  N    0.020
 VBC  plan-1  C    0.020
 VBC  plan-1  C1   0.020
 VBC  plan-1  C11  0.020
 VBC  plan-1  C12  0.020
 VBC  plan-1  C2   0.020
 VBC  plan-1  C3   0.020
 VBC  plan-1  C4   0.020
 VBC  plan-1  H2   0.020
 VBC  plan-1  H8   0.020
 VBC  plan-1  H9   0.020
 VBC  plan-1  H3   0.020
 VBC  plan-2  C10  0.020
 VBC  plan-2  C3   0.020
 VBC  plan-2  C4   0.020
 VBC  plan-2  C5   0.020
 VBC  plan-2  C6   0.020
 VBC  plan-2  C7   0.020
 VBC  plan-2  C8   0.020
 VBC  plan-2  C9   0.020
 VBC  plan-2  H7   0.020
 VBC  plan-2  H4   0.020
 VBC  plan-2  H5   0.020
 VBC  plan-2  H6   0.020
 VBC  plan-3  N    0.020
 VBC  plan-3  C    0.020
 VBC  plan-3  H1   0.020
 VBC  plan-3  H    0.020
 VBC  plan-4  O    0.020
 VBC  plan-4  C6   0.020
 VBC  plan-4  C7   0.020
 VBC  plan-4  O1   0.020

