# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:58:29 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-carbamoylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccccc1C(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
 KLW  KLW  '2-carbamoylbenzoic acid  '  ligand  19  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KLW
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
 KLW  N    N  NH2   0  -0.784   1.4807   2.1990  -0.7823
 KLW  C1   C  CR16  0  -0.234  -2.6212   1.0584   0.1395
 KLW  O1   O  O     0  -0.472   1.7965   1.1798   1.2137
 KLW  C2   C  CR16  0  -0.243  -2.8066  -0.3128   0.0589
 KLW  O2   O  OH1   0  -0.588   0.5296  -2.7674   0.1430
 KLW  C3   C  CR16  0  -0.257  -1.7070  -1.1538  -0.0244
 KLW  O3   O  O     0  -0.431   1.8000  -1.1420  -0.7084
 KLW  C4   C  CR6   0  -0.074  -0.4163  -0.6309  -0.0279
 KLW  C5   C  CR6   0  -0.038  -0.2302   0.7520   0.0582
 KLW  C6   C  CR16  0  -0.250  -1.3369   1.5865   0.1401
 KLW  C7   C  C     0   0.456   1.1312   1.3730   0.2095
 KLW  HN   H  HNH2  0   0.406   2.3674   2.6774  -0.7597
 KLW  HNA  H  HNH2  0   0.413   0.9362   2.2733  -1.6245
 KLW  H1   H  HCR6  0   0.273  -3.4733   1.7215   0.2050
 KLW  H2   H  HCR6  0   0.271  -3.8046  -0.7299   0.0536
 KLW  HO2  H  HOH1  0   0.490   1.2981  -3.3213  -0.0616
 KLW  H3   H  HCR6  0   0.275  -1.8626  -2.2205  -0.1074
 KLW  H6   H  HCR6  0   0.275  -1.1991   2.6573   0.2190
 KLW  C8   C  C     0   0.511   0.7579  -1.5176  -0.2311

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
 KLW  N   C7   single    1.337  0.020  1.337
 KLW  N   HN   single    0.860  0.020  1.020
 KLW  N   HNA  single    0.860  0.020  1.020
 KLW  C6  C1   aromatic  1.389  0.020  1.389
 KLW  C1  C2   aromatic  1.386  0.020  1.386
 KLW  C1  H1   single    0.930  0.020  1.080
 KLW  C7  O1   double    1.220  0.020  1.220
 KLW  C2  C3   aromatic  1.387  0.020  1.387
 KLW  C2  H2   single    0.930  0.020  1.080
 KLW  C8  O2   single    1.324  0.020  1.324
 KLW  O2  HO2  single    0.850  0.020  0.980
 KLW  C4  C3   aromatic  1.393  0.020  1.393
 KLW  C3  H3   single    0.930  0.020  1.080
 KLW  O3  C8   double    1.206  0.020  1.206
 KLW  C5  C4   aromatic  1.398  0.020  1.398
 KLW  C4  C8   single    1.485  0.020  1.485
 KLW  C7  C5   single    1.504  0.020  1.504
 KLW  C6  C5   aromatic  1.389  0.020  1.389
 KLW  C6  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
 KLW  HNA  N   HN  117.40  3.000
 KLW  HNA  N   C7  121.69  3.000
 KLW  HN   N   C7  120.44  3.000
 KLW  H1   C1  C6  119.69  3.000
 KLW  H1   C1  C2  120.30  3.000
 KLW  C6   C1  C2  120.00  3.000
 KLW  H2   C2  C3  119.83  3.000
 KLW  H2   C2  C1  120.35  3.000
 KLW  C3   C2  C1  119.83  3.000
 KLW  HO2  O2  C8  110.06  3.000
 KLW  H3   C3  C4  120.25  3.000
 KLW  H3   C3  C2  119.26  3.000
 KLW  C4   C3  C2  120.48  3.000
 KLW  C8   C4  C5  119.58  3.000
 KLW  C8   C4  C3  120.59  3.000
 KLW  C5   C4  C3  119.65  3.000
 KLW  C7   C5  C6  117.86  3.000
 KLW  C6   C5  C4  119.48  3.000
 KLW  C7   C5  C4  122.36  3.000
 KLW  H6   C6  C5  119.82  3.000
 KLW  H6   C6  C1  119.60  3.000
 KLW  C5   C6  C1  120.56  3.000
 KLW  C5   C7  O1  120.73  3.000
 KLW  C5   C7  N   114.65  3.000
 KLW  O1   C7  N   124.46  3.000
 KLW  C4   C8  O3  123.45  3.000
 KLW  C4   C8  O2  112.85  3.000
 KLW  O3   C8  O2  123.68  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
 KLW  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 KLW  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 KLW  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 KLW  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 KLW  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 KLW  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 KLW  CONST_07  C7   C5  C6  C1  180.00   0.0  0
 KLW  CONST_08  C8   C4  C3  C2  180.00   0.0  0
 KLW  CONST_09  C7   C5  C4  C3  180.00   0.0  0
 KLW  CONST_10  C8   C4  C5  C6  180.00   0.0  0
 KLW  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 KLW  CONST_12  H6   C6  C1  C2  180.00   0.0  0
 KLW  CONST_13  H1   C1  C2  C3  180.00   0.0  0
 KLW  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 KLW  CONST_15  HN   N   C7  C5  180.00   0.0  0
 KLW  CONST_16  HNA  N   C7  C5    0.00   0.0  0
 KLW  CONST_17  HO2  O2  C8  C4  180.00   0.0  0
 KLW  Var_01    C4   C5  C7  N   119.40  30.0  2
 KLW  Var_02    C3   C4  C8  O2  -26.08  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
 KLW  plan-1  C1   0.020
 KLW  plan-1  C2   0.020
 KLW  plan-1  C3   0.020
 KLW  plan-1  C4   0.020
 KLW  plan-1  C5   0.020
 KLW  plan-1  C6   0.020
 KLW  plan-1  C7   0.020
 KLW  plan-1  H1   0.020
 KLW  plan-1  H2   0.020
 KLW  plan-1  H3   0.020
 KLW  plan-1  H6   0.020
 KLW  plan-1  C8   0.020
 KLW  plan-2  N    0.020
 KLW  plan-2  O1   0.020
 KLW  plan-2  C5   0.020
 KLW  plan-2  C7   0.020
 KLW  plan-2  HN   0.020
 KLW  plan-2  HNA  0.020
 KLW  plan-3  O2   0.020
 KLW  plan-3  O3   0.020
 KLW  plan-3  C4   0.020
 KLW  plan-3  HO2  0.020
 KLW  plan-3  C8   0.020

