# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:26:07 2021
#   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  19  12  .  2022-03-22  2022-11-17
;
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  -0.085  11.8323  2.5893  18.7905
 LQ2  C2  C  CR16  0  -0.255  14.0013  1.8101  19.4832
 LQ2  C3  C  CR16  0  -0.243  12.7189  1.5452  19.0402
 LQ2  C1  C  CR6   0  -0.034  14.4271  3.1209  19.6870
 LQ2  C7  C  CR16  0  -0.267  13.5354  4.1616  19.4391
 LQ2  C6  C  CR16  0  -0.238  12.2499  3.9018  18.9936
 LQ2  C5  C  C     0   0.539  10.4645  2.2556  18.3138
 LQ2  O1  O  O     0  -0.432  10.0725  1.1258  18.1507
 LQ2  O2  O  OH1   0  -0.590   9.7210  3.3269  18.0850
 LQ2  N   N  NH2   0  -0.823  16.2544  4.5879  20.3129
 LQ2  C   C  C     0   0.510  15.8352  3.3250  20.1708
 LQ2  O   O  O     0  -0.475  16.5499  2.3633  20.4166
 LQ2  H1  H  HCR6  0   0.270  14.6797  0.9900  19.6712
 LQ2  H2  H  HCR6  0   0.272  12.4082  0.5207  18.8880
 LQ2  H3  H  HCR6  0   0.259  13.8107  5.1969  19.5875
 LQ2  H4  H  HCR6  0   0.276  11.5842  4.7330  18.8117
 LQ2  H5  H  HOH1  0   0.490   8.8438  3.0616  17.7701
 LQ2  H6  H  HNH2  0   0.409  17.1899  4.7662  20.6397
 LQ2  H7  H  HNH2  0   0.418  15.6894  5.3914  20.1066

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  double    1.207  0.020  1.207
 LQ2  O2  C5  single    1.324  0.020  1.324
 LQ2  C5  C4  single    1.486  0.020  1.486
 LQ2  C4  C3  aromatic  1.392  0.020  1.392
 LQ2  C4  C6  aromatic  1.392  0.020  1.392
 LQ2  C3  C2  aromatic  1.382  0.020  1.382
 LQ2  C6  C7  aromatic  1.385  0.020  1.385
 LQ2  C2  C1  aromatic  1.393  0.020  1.393
 LQ2  C7  C1  aromatic  1.393  0.020  1.393
 LQ2  C1  C   single    1.503  0.020  1.503
 LQ2  C   N   single    1.338  0.020  1.338
 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  O2  H5  single    0.850  0.020  0.980
 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  122.31  3.000
 LQ2  C6  C4  C3  119.32  3.000
 LQ2  C5  C4  C3  118.37  3.000
 LQ2  H1  C2  C1  119.78  3.000
 LQ2  H1  C2  C3  119.51  3.000
 LQ2  C1  C2  C3  120.71  3.000
 LQ2  H2  C3  C2  119.56  3.000
 LQ2  H2  C3  C4  120.15  3.000
 LQ2  C2  C3  C4  120.29  3.000
 LQ2  C   C1  C7  123.76  3.000
 LQ2  C   C1  C2  117.46  3.000
 LQ2  C7  C1  C2  118.78  3.000
 LQ2  H3  C7  C6  117.39  3.000
 LQ2  H3  C7  C1  121.87  3.000
 LQ2  C6  C7  C1  120.75  3.000
 LQ2  H4  C6  C7  118.79  3.000
 LQ2  H4  C6  C4  121.06  3.000
 LQ2  C7  C6  C4  120.15  3.000
 LQ2  O2  C5  O1  123.49  3.000
 LQ2  O2  C5  C4  112.98  3.000
 LQ2  O1  C5  C4  123.53  3.000
 LQ2  H5  O2  C5  110.05  3.000
 LQ2  H7  N   H6  116.62  3.000
 LQ2  H7  N   C   123.87  3.000
 LQ2  H6  N   C   119.52  3.000
 LQ2  O   C   N   122.52  3.000
 LQ2  O   C   C1  120.36  3.000
 LQ2  N   C   C1  117.12  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  CONST_17  H5  O2  C5  C4  180.00   0.0  0
 LQ2  Var_01    N   C   C1  C2  177.39  30.0  2
 LQ2  Var_02    O1  C5  C4  C3    1.20  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
 LQ2  plan-3  H5  0.020

