# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:56:24 2021
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-(4-aminophenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)c2ccccc2C(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
 SQP  SQP  '2-(4-aminophenyl)benzoic acid'  ligand  27  16  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SQP
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
 SQP  C4   C  CR6   0   0.112  45.7010  126.0482  23.6457
 SQP  C5   C  CR16  0  -0.302  44.6861  125.0973  23.5310
 SQP  C6   C  CR6   0   0.043  46.2323  126.6723  22.4180
 SQP  C7   C  CR16  0  -0.290  46.2756  128.0581  22.2669
 SQP  C8   C  CR16  0  -0.314  46.7263  128.6438  21.0991
 SQP  C10  C  CR16  0  -0.316  47.1133  126.4658  20.1694
 SQP  C    C  CR16  0  -0.233  44.1008  124.5229  24.6482
 SQP  O    O  O     0  -0.424  48.3111  127.2415  24.4841
 SQP  C1   C  CR16  0  -0.259  44.5052  124.9084  25.9183
 SQP  C11  C  CR16  0  -0.293  46.6515  125.8927  21.3417
 SQP  C2   C  CR16  0  -0.247  45.5062  125.8557  26.0563
 SQP  C3   C  CR6   0  -0.096  46.1202  126.4118  24.9344
 SQP  C9   C  CR6   0   0.297  47.1608  127.8569  20.0239
 SQP  O1   O  OH1   0  -0.589  47.1340  128.1294  26.1584
 SQP  H1   H  HCR6  0   0.260  44.3345  124.8232  22.5443
 SQP  H2   H  HCR6  0   0.247  45.9292  128.7009  23.0682
 SQP  H3   H  HCR6  0   0.256  46.7366  129.7239  21.0106
 SQP  H4   H  HCR6  0   0.255  47.4441  125.8299  19.3564
 SQP  H5   H  HNH2  0   0.380  47.9055  129.3815  18.9089
 SQP  H6   H  HNH2  0   0.380  48.1514  127.8676  18.2518
 SQP  H7   H  HCR6  0   0.265  43.3168  123.7871  24.5265
 SQP  H8   H  HCR6  0   0.265  44.0475  124.4738  26.7967
 SQP  H9   H  HCR6  0   0.250  46.6366  124.8123  21.4239
 SQP  H10  H  HCR6  0   0.270  45.8324  126.1374  27.0486
 SQP  H11  H  HOH1  0   0.486  47.9470  128.6370  26.3029
 SQP  N    N  NH2   0  -0.858  47.5658  128.4355  18.8426
 SQP  C12  C  C     0   0.455  47.3006  127.2948  25.1384

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
 SQP  N    C9   single    1.376  0.020  1.376
 SQP  C9   C10  aromatic  1.400  0.020  1.400
 SQP  C9   C8   aromatic  1.401  0.020  1.401
 SQP  C10  C11  aromatic  1.384  0.020  1.384
 SQP  C8   C7   aromatic  1.382  0.020  1.382
 SQP  C11  C6   aromatic  1.393  0.020  1.393
 SQP  C7   C6   aromatic  1.395  0.020  1.395
 SQP  C6   C4   single    1.476  0.020  1.476
 SQP  C5   C4   aromatic  1.395  0.020  1.395
 SQP  C5   C    aromatic  1.386  0.020  1.386
 SQP  C4   C3   aromatic  1.403  0.020  1.403
 SQP  C    C1   aromatic  1.388  0.020  1.388
 SQP  O    C12  double    1.205  0.020  1.205
 SQP  C3   C12  single    1.488  0.020  1.488
 SQP  C3   C2   aromatic  1.395  0.020  1.395
 SQP  C12  O1   single    1.328  0.020  1.328
 SQP  C1   C2   aromatic  1.385  0.020  1.385
 SQP  C5   H1   single    0.930  0.020  1.080
 SQP  C7   H2   single    0.930  0.020  1.080
 SQP  C8   H3   single    0.930  0.020  1.080
 SQP  C10  H4   single    0.930  0.020  1.080
 SQP  N    H5   single    0.890  0.020  1.040
 SQP  N    H6   single    0.890  0.020  1.040
 SQP  C    H7   single    0.930  0.020  1.080
 SQP  C1   H8   single    0.930  0.020  1.080
 SQP  C11  H9   single    0.930  0.020  1.080
 SQP  C2   H10  single    0.930  0.020  1.080
 SQP  O1   H11  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
 SQP  C3   C4   C6   123.14  3.000
 SQP  C3   C4   C5   118.00  3.000
 SQP  C6   C4   C5   118.78  3.000
 SQP  H1   C5   C    119.51  3.000
 SQP  H1   C5   C4   118.92  3.000
 SQP  C    C5   C4   121.56  3.000
 SQP  C11  C6   C7   117.58  3.000
 SQP  C7   C6   C4   121.42  3.000
 SQP  C11  C6   C4   120.93  3.000
 SQP  H2   C7   C8   118.52  3.000
 SQP  H2   C7   C6   119.95  3.000
 SQP  C8   C7   C6   121.52  3.000
 SQP  H3   C8   C9   119.60  3.000
 SQP  H3   C8   C7   119.63  3.000
 SQP  C9   C8   C7   120.76  3.000
 SQP  H4   C10  C9   119.66  3.000
 SQP  H4   C10  C11  119.62  3.000
 SQP  C9   C10  C11  120.72  3.000
 SQP  H7   C    C1   120.20  3.000
 SQP  H7   C    C5   119.81  3.000
 SQP  C1   C    C5   119.98  3.000
 SQP  H8   C1   C2   119.98  3.000
 SQP  H8   C1   C    120.56  3.000
 SQP  C2   C1   C    119.46  3.000
 SQP  H9   C11  C10  118.79  3.000
 SQP  H9   C11  C6   119.68  3.000
 SQP  C10  C11  C6   121.52  3.000
 SQP  H10  C2   C3   120.08  3.000
 SQP  H10  C2   C1   119.17  3.000
 SQP  C3   C2   C1   120.71  3.000
 SQP  C2   C3   C12  118.39  3.000
 SQP  C2   C3   C4   120.26  3.000
 SQP  C12  C3   C4   121.11  3.000
 SQP  N    C9   C10  121.14  3.000
 SQP  C10  C9   C8   117.89  3.000
 SQP  N    C9   C8   120.91  3.000
 SQP  H11  O1   C12  109.77  3.000
 SQP  H6   N    H5   111.84  3.000
 SQP  H6   N    C9   115.94  3.000
 SQP  H5   N    C9   115.95  3.000
 SQP  O1   C12  C3   112.25  3.000
 SQP  O1   C12  O    123.36  3.000
 SQP  C3   C12  O    124.36  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
 SQP  CONST_01  C10  C11  C6   C4  180.00   0.0  0
 SQP  CONST_02  C8   C7   C6   C4  180.00   0.0  0
 SQP  CONST_03  C1   C    C5   C4    0.00   0.0  0
 SQP  CONST_04  C1   C2   C3   C4    0.00   0.0  0
 SQP  CONST_07  C2   C3   C4   C5    0.00   0.0  0
 SQP  CONST_08  C2   C1   C    C5    0.00   0.0  0
 SQP  CONST_09  C9   C10  C11  C6    0.00   0.0  0
 SQP  CONST_10  C9   C8   C7   C6    0.00   0.0  0
 SQP  CONST_11  C    C5   C4   C6  180.00   0.0  0
 SQP  CONST_12  C2   C3   C4   C6  180.00   0.0  0
 SQP  CONST_13  C10  C9   C8   C7    0.00   0.0  0
 SQP  CONST_14  C10  C11  C6   C7    0.00   0.0  0
 SQP  CONST_16  C11  C10  C9   C8    0.00   0.0  0
 SQP  CONST_17  C11  C6   C7   C8    0.00   0.0  0
 SQP  CONST_18  C3   C4   C5   C     0.00   0.0  0
 SQP  CONST_19  C3   C2   C1   C     0.00   0.0  0
 SQP  CONST_21  C12  C3   C4   C5  180.00   0.0  0
 SQP  CONST_22  C12  C3   C4   C6    0.00   0.0  0
 SQP  CONST_23  N    C9   C8   C7  180.00   0.0  0
 SQP  CONST_24  C11  C10  C9   N   180.00   0.0  0
 SQP  CONST_25  C12  C3   C2   C1  180.00   0.0  0
 SQP  CONST_26  H9   C11  C6   C4    0.00   0.0  0
 SQP  CONST_27  H2   C7   C6   C4    0.00   0.0  0
 SQP  CONST_28  H7   C    C5   C4  180.00   0.0  0
 SQP  CONST_29  H10  C2   C3   C4  180.00   0.0  0
 SQP  CONST_30  H8   C1   C    C5  180.00   0.0  0
 SQP  CONST_31  H4   C10  C11  C6  180.00   0.0  0
 SQP  CONST_32  H3   C8   C7   C6  180.00   0.0  0
 SQP  CONST_33  H1   C5   C4   C6    0.00   0.0  0
 SQP  CONST_36  H11  O1   C12  C3  180.00   0.0  0
 SQP  Var_01    O    C12  C3   C4  -38.74  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
 SQP  plan-1  C4   0.020
 SQP  plan-1  C5   0.020
 SQP  plan-1  C6   0.020
 SQP  plan-1  C    0.020
 SQP  plan-1  C1   0.020
 SQP  plan-1  C2   0.020
 SQP  plan-1  C3   0.020
 SQP  plan-1  H1   0.020
 SQP  plan-1  H7   0.020
 SQP  plan-1  H8   0.020
 SQP  plan-1  H10  0.020
 SQP  plan-1  C12  0.020
 SQP  plan-2  C4   0.020
 SQP  plan-2  C6   0.020
 SQP  plan-2  C7   0.020
 SQP  plan-2  C8   0.020
 SQP  plan-2  C10  0.020
 SQP  plan-2  C11  0.020
 SQP  plan-2  C9   0.020
 SQP  plan-2  H2   0.020
 SQP  plan-2  H3   0.020
 SQP  plan-2  H4   0.020
 SQP  plan-2  H9   0.020
 SQP  plan-2  N    0.020
 SQP  plan-3  C9   0.020
 SQP  plan-3  H5   0.020
 SQP  plan-3  H6   0.020
 SQP  plan-3  N    0.020
 SQP  plan-4  O    0.020
 SQP  plan-4  C3   0.020
 SQP  plan-4  O1   0.020
 SQP  plan-4  H11  0.020
 SQP  plan-4  C12  0.020

