# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 19:28:14 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  27  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   5.3372  -0.9100   0.1909
 VBC  C    C  CR6   0   0.302   4.0244  -0.5220   0.0808
 VBC  O    O  O     0  -0.439  -3.2143  -2.1649   0.5598
 VBC  C1   C  CR16  0  -0.313   3.0503  -1.4015  -0.4100
 VBC  C10  C  CR16  0  -0.311  -0.5041   1.9416  -0.3631
 VBC  C11  C  CR16  0  -0.305   2.2718   1.1071   0.4434
 VBC  C12  C  CR16  0  -0.311   3.6048   0.7456   0.5051
 VBC  C2   C  CR16  0  -0.304   1.7206  -1.0277  -0.4634
 VBC  C3   C  CR6   0   0.062   1.2950   0.2331  -0.0386
 VBC  C4   C  CR6   0   0.123  -0.1250   0.6235  -0.0939
 VBC  C5   C  CR16  0  -0.339  -1.1337  -0.3129   0.1244
 VBC  C6   C  CR6   0  -0.059  -2.4776   0.0453   0.0736
 VBC  C7   C  C     0   0.534  -3.4891  -1.0122   0.3242
 VBC  C8   C  CR16  0  -0.282  -2.8354   1.3658  -0.1924
 VBC  C9   C  CR16  0  -0.225  -1.8405   2.3067  -0.4072
 VBC  O1   O  OH1   0  -0.594  -4.7346  -0.5630   0.2642
 VBC  H1   H  HNH2  0   0.382   6.0218  -0.1728   0.2338
 VBC  H    H  HNH2  0   0.382   5.6294  -1.6701  -0.4013
 VBC  H2   H  HCR6  0   0.258   3.3440  -2.3842  -0.7597
 VBC  H7   H  HCR6  0   0.261   0.2530   2.6907  -0.5583
 VBC  H8   H  HCR6  0   0.251   1.9885   2.0894   0.8019
 VBC  H9   H  HCR6  0   0.257   4.3317   1.4489   0.8944
 VBC  H3   H  HCR6  0   0.250   1.0031  -1.7323  -0.8672
 VBC  H4   H  HCR6  0   0.260  -0.8708  -1.3361   0.3594
 VBC  H5   H  HCR6  0   0.267  -3.8725   1.6671  -0.2367
 VBC  H6   H  HCR6  0   0.265  -2.1086   3.3325  -0.6221
 VBC  H10  H  HOH1  0   0.488  -5.3558  -1.2866   0.4341

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    1.373  0.020  1.373
 VBC  C    C12  aromatic  1.401  0.020  1.401
 VBC  C    C1   aromatic  1.401  0.020  1.401
 VBC  C12  C11  aromatic  1.383  0.020  1.383
 VBC  O    C7   double    1.208  0.020  1.208
 VBC  C1   C2   aromatic  1.382  0.020  1.382
 VBC  C11  C3   aromatic  1.397  0.020  1.397
 VBC  C2   C3   aromatic  1.397  0.020  1.397
 VBC  C7   O1   single    1.325  0.020  1.325
 VBC  C7   C6   single    1.485  0.020  1.485
 VBC  C5   C6   aromatic  1.392  0.020  1.392
 VBC  C5   C4   aromatic  1.393  0.020  1.393
 VBC  C3   C4   single    1.474  0.020  1.474
 VBC  C6   C8   aromatic  1.394  0.020  1.394
 VBC  C4   C10  aromatic  1.398  0.020  1.398
 VBC  C8   C9   aromatic  1.386  0.020  1.386
 VBC  C10  C9   aromatic  1.386  0.020  1.386
 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
 VBC  O1   H10  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
 VBC  H    N    H1   112.36  3.000
 VBC  H    N    C    116.32  3.000
 VBC  H1   N    C    116.52  3.000
 VBC  C12  C    C1   117.76  3.000
 VBC  C1   C    N    121.02  3.000
 VBC  C12  C    N    121.17  3.000
 VBC  H2   C1   C2   119.57  3.000
 VBC  H2   C1   C    119.59  3.000
 VBC  C2   C1   C    120.83  3.000
 VBC  H7   C10  C9   119.09  3.000
 VBC  H7   C10  C4   119.84  3.000
 VBC  C9   C10  C4   121.07  3.000
 VBC  H8   C11  C3   119.92  3.000
 VBC  H8   C11  C12  118.33  3.000
 VBC  C3   C11  C12  121.74  3.000
 VBC  H9   C12  C11  119.54  3.000
 VBC  H9   C12  C    119.67  3.000
 VBC  C11  C12  C    120.79  3.000
 VBC  H3   C2   C3   119.90  3.000
 VBC  H3   C2   C1   118.39  3.000
 VBC  C3   C2   C1   121.70  3.000
 VBC  C4   C3   C2   121.42  3.000
 VBC  C4   C3   C11  121.40  3.000
 VBC  C2   C3   C11  117.18  3.000
 VBC  C5   C4   C3   120.90  3.000
 VBC  C3   C4   C10  121.22  3.000
 VBC  C5   C4   C10  117.88  3.000
 VBC  H4   C5   C6   119.07  3.000
 VBC  H4   C5   C4   119.57  3.000
 VBC  C6   C5   C4   121.35  3.000
 VBC  C8   C6   C7   122.15  3.000
 VBC  C8   C6   C5   119.92  3.000
 VBC  C7   C6   C5   117.93  3.000
 VBC  O1   C7   C6   113.02  3.000
 VBC  C6   C7   O    123.89  3.000
 VBC  O1   C7   O    123.09  3.000
 VBC  H5   C8   C9   119.55  3.000
 VBC  H5   C8   C6   121.21  3.000
 VBC  C9   C8   C6   119.24  3.000
 VBC  H6   C9   C8   119.77  3.000
 VBC  H6   C9   C10  119.67  3.000
 VBC  C8   C9   C10  120.55  3.000
 VBC  H10  O1   C7   109.97  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  CONST_35  H10  O1   C7   C6   180.00   0.0  0
 VBC  Var_01    C5   C6   C7   O     -0.54  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
 VBC  plan-4  H10  0.020

