# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:38:39 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-aminocarbonylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(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
 LQ2  LQ2  '4-aminocarbonylbenzoic acid'  ligand  18  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LQ2
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
 LQ2  C4  C  CR6    0  -0.095  11.7971  2.5955  18.8240
 LQ2  C2  C  CR16   0  -0.258  14.0094  1.8350  19.4367
 LQ2  C3  C  CR16   0  -0.280  12.7335  1.5738  18.9656
 LQ2  C1  C  CR6    0  -0.047  14.3897  3.1335  19.7681
 LQ2  C7  C  CR16   0  -0.272  13.4542  4.1583  19.6395
 LQ2  C6  C  CR16   0  -0.275  12.1770  3.8881  19.1741
 LQ2  C5  C  C      0   0.397  10.3905  2.3081  18.2985
 LQ2  O1  O  O      0  -0.583  10.1155  1.1131  18.0826
 LQ2  O2  O  OC    -1  -0.583   9.6532  3.2974  18.1317
 LQ2  N   N  NH2    0  -0.812  16.2696  4.5995  20.1374
 LQ2  C   C  C      0   0.479  15.7758  3.3583  20.2825
 LQ2  O   O  O      0  -0.475  16.4099  2.4524  20.8056
 LQ2  H1  H  HCR6   0   0.251  14.7205  1.0256  19.5388
 LQ2  H2  H  HCR6   0   0.244  12.4601  0.5606  18.7032
 LQ2  H3  H  HCR6   0   0.250  13.6996  5.1750  19.9218
 LQ2  H4  H  HCR6   0   0.246  11.4619  4.6944  19.0848
 LQ2  H6  H  HNH2   0   0.401  17.2071  4.8010  20.4449
 LQ2  H7  H  HNH2   0   0.409  15.8112  5.3032  19.5854

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
 LQ2  O1  C5  deloc     1.245  0.020  1.245
 LQ2  O2  C5  deloc     1.245  0.020  1.245
 LQ2  C5  C4  single    1.529  0.020  1.529
 LQ2  C4  C3  aromatic  1.393  0.020  1.393
 LQ2  C4  C6  aromatic  1.392  0.020  1.392
 LQ2  C3  C2  aromatic  1.385  0.020  1.385
 LQ2  C6  C7  aromatic  1.386  0.020  1.386
 LQ2  C2  C1  aromatic  1.393  0.020  1.393
 LQ2  C7  C1  aromatic  1.394  0.020  1.394
 LQ2  C1  C   single    1.495  0.020  1.495
 LQ2  C   N   single    1.344  0.020  1.344
 LQ2  C   O   double    1.223  0.020  1.223
 LQ2  C2  H1  single    0.930  0.020  1.080
 LQ2  C3  H2  single    0.930  0.020  1.080
 LQ2  C7  H3  single    0.930  0.020  1.080
 LQ2  C6  H4  single    0.930  0.020  1.080
 LQ2  N   H6  single    0.860  0.020  1.020
 LQ2  N   H7  single    0.860  0.020  1.020

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
 LQ2  C5  C4  C6  120.81  3.000
 LQ2  C6  C4  C3  118.16  3.000
 LQ2  C5  C4  C3  121.03  3.000
 LQ2  H1  C2  C1  119.69  3.000
 LQ2  H1  C2  C3  119.76  3.000
 LQ2  C1  C2  C3  120.55  3.000
 LQ2  H2  C3  C2  119.48  3.000
 LQ2  H2  C3  C4  119.49  3.000
 LQ2  C2  C3  C4  121.03  3.000
 LQ2  C   C1  C7  122.92  3.000
 LQ2  C   C1  C2  118.36  3.000
 LQ2  C7  C1  C2  118.70  3.000
 LQ2  H3  C7  C6  118.64  3.000
 LQ2  H3  C7  C1  120.93  3.000
 LQ2  C6  C7  C1  120.41  3.000
 LQ2  H4  C6  C7  119.45  3.000
 LQ2  H4  C6  C4  119.41  3.000
 LQ2  C7  C6  C4  121.13  3.000
 LQ2  O2  C5  O1  127.49  3.000
 LQ2  O2  C5  C4  116.20  3.000
 LQ2  O1  C5  C4  116.31  3.000
 LQ2  H7  N   H6  116.89  3.000
 LQ2  H7  N   C   122.58  3.000
 LQ2  H6  N   C   119.60  3.000
 LQ2  O   C   N   122.66  3.000
 LQ2  O   C   C1  121.08  3.000
 LQ2  N   C   C1  116.25  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
 LQ2  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 LQ2  CONST_02  C1  C7  C6  C4    0.00   0.0  0
 LQ2  CONST_03  C6  C4  C3  C2    0.00   0.0  0
 LQ2  CONST_04  C6  C7  C1  C2    0.00   0.0  0
 LQ2  CONST_05  C7  C6  C4  C3    0.00   0.0  0
 LQ2  CONST_06  C7  C1  C2  C3    0.00   0.0  0
 LQ2  CONST_07  C5  C4  C3  C2  180.00   0.0  0
 LQ2  CONST_08  C   C1  C2  C3  180.00   0.0  0
 LQ2  CONST_09  C5  C4  C6  C7  180.00   0.0  0
 LQ2  CONST_10  C   C1  C7  C6  180.00   0.0  0
 LQ2  CONST_11  H1  C2  C3  C4  180.00   0.0  0
 LQ2  CONST_12  H3  C7  C6  C4  180.00   0.0  0
 LQ2  CONST_13  H4  C6  C4  C3  180.00   0.0  0
 LQ2  CONST_14  H2  C3  C2  C1  180.00   0.0  0
 LQ2  CONST_15  H6  N   C   C1  180.00   0.0  0
 LQ2  CONST_16  H7  N   C   C1    0.00   0.0  0
 LQ2  Var_01    N   C   C1  C2  156.84  30.0  2
 LQ2  Var_02    O1  C5  C4  C3    3.95  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
 LQ2  plan-1  C4  0.020
 LQ2  plan-1  C2  0.020
 LQ2  plan-1  C3  0.020
 LQ2  plan-1  C1  0.020
 LQ2  plan-1  C7  0.020
 LQ2  plan-1  C6  0.020
 LQ2  plan-1  C5  0.020
 LQ2  plan-1  C   0.020
 LQ2  plan-1  H1  0.020
 LQ2  plan-1  H2  0.020
 LQ2  plan-1  H3  0.020
 LQ2  plan-1  H4  0.020
 LQ2  plan-2  C1  0.020
 LQ2  plan-2  N   0.020
 LQ2  plan-2  C   0.020
 LQ2  plan-2  O   0.020
 LQ2  plan-2  H6  0.020
 LQ2  plan-2  H7  0.020
 LQ2  plan-3  C4  0.020
 LQ2  plan-3  C5  0.020
 LQ2  plan-3  O1  0.020
 LQ2  plan-3  O2  0.020

