# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:26:41 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-[(carboxycarbonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)Nc1ccccc1C(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
 OBA  OBA  '2-[(carboxycarbonyl)amino]benzoic acid'  ligand  20  15  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OBA
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
 OBA  C1   C  CR16   0  -0.252  -2.5406   0.0902  -2.0109
 OBA  C2   C  CR16   0  -0.329  -1.9916   0.1077  -0.7396
 OBA  C3   C  CR6    0   0.328  -0.6020   0.0818  -0.5577
 OBA  C4   C  CR6    0  -0.213   0.2383   0.0351  -1.6954
 OBA  C5   C  CR16   0  -0.286  -0.3534   0.0175  -2.9561
 OBA  C6   C  CR16   0  -0.264  -1.7266   0.0456  -3.1325
 OBA  C10  C  C      0   0.447   1.7629   0.0031  -1.6303
 OBA  O11  O  O      0  -0.595   2.2980   0.0580  -0.4958
 OBA  O12  O  OC    -1  -0.573   2.3721  -0.0744  -2.7084
 OBA  N13  N  NH1    0  -0.743  -0.0119   0.0996   0.7020
 OBA  C14  C  C      0   0.338  -0.5884   0.1164   1.9232
 OBA  O15  O  O      0  -0.480  -1.7894   0.1245   2.1433
 OBA  C16  C  C      0   0.335   0.4439   0.1240   3.0949
 OBA  O17  O  O      0  -0.578   1.6441   0.1141   2.7740
 OBA  O18  O  OC    -1  -0.581  -0.0562   0.1391   4.2263
 OBA  H1   H  HCR6   0   0.251  -3.6181   0.1118  -2.1176
 OBA  H2   H  HCR6   0   0.274  -2.6456   0.1423   0.1148
 OBA  H5   H  HCR6   0   0.247   0.2957  -0.0192  -3.8202
 OBA  H6   H  HCR6   0   0.245  -2.1528   0.0323  -4.1272
 OBA  H13  H  HNH1   0   0.431   1.0175   0.0915   0.6536

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
 OBA  C1   C2   aromatic  1.385  0.020  1.385
 OBA  C1   C6   aromatic  1.387  0.020  1.387
 OBA  C1   H1   single    0.930  0.020  1.080
 OBA  C2   C3   aromatic  1.402  0.020  1.402
 OBA  C2   H2   single    0.930  0.020  1.080
 OBA  C3   C4   aromatic  1.415  0.020  1.415
 OBA  C3   N13  single    1.391  0.020  1.391
 OBA  C4   C5   aromatic  1.393  0.020  1.393
 OBA  C4   C10  single    1.526  0.020  1.526
 OBA  C5   C6   aromatic  1.385  0.020  1.385
 OBA  C5   H5   single    0.930  0.020  1.080
 OBA  C6   H6   single    0.930  0.020  1.080
 OBA  C10  O11  deloc     1.256  0.020  1.256
 OBA  C10  O12  deloc     1.241  0.020  1.241
 OBA  N13  C14  single    1.350  0.020  1.350
 OBA  N13  H13  single    0.860  0.020  1.020
 OBA  C14  O15  double    1.221  0.020  1.221
 OBA  C14  C16  single    1.562  0.020  1.562
 OBA  C16  O17  deloc     1.242  0.020  1.242
 OBA  C16  O18  deloc     1.237  0.020  1.237

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
 OBA  H1   C1   C6   120.34  3.000
 OBA  H1   C1   C2   118.99  3.000
 OBA  C6   C1   C2   120.68  3.000
 OBA  H2   C2   C3   120.00  3.000
 OBA  H2   C2   C1   119.21  3.000
 OBA  C3   C2   C1   120.79  3.000
 OBA  N13  C3   C4   118.46  3.000
 OBA  N13  C3   C2   122.53  3.000
 OBA  C4   C3   C2   119.01  3.000
 OBA  C10  C4   C5   117.56  3.000
 OBA  C10  C4   C3   124.02  3.000
 OBA  C5   C4   C3   118.41  3.000
 OBA  H5   C5   C6   119.61  3.000
 OBA  H5   C5   C4   117.95  3.000
 OBA  C6   C5   C4   122.44  3.000
 OBA  H6   C6   C5   120.49  3.000
 OBA  H6   C6   C1   120.84  3.000
 OBA  C5   C6   C1   118.67  3.000
 OBA  O12  C10  O11  125.35  3.000
 OBA  O12  C10  C4   117.05  3.000
 OBA  O11  C10  C4   117.60  3.000
 OBA  H13  N13  C14  117.96  3.000
 OBA  H13  N13  C3   112.40  3.000
 OBA  C14  N13  C3   129.64  3.000
 OBA  C16  C14  O15  120.99  3.000
 OBA  C16  C14  N13  113.35  3.000
 OBA  O15  C14  N13  125.66  3.000
 OBA  O18  C16  O17  128.82  3.000
 OBA  O18  C16  C14  114.78  3.000
 OBA  O17  C16  C14  116.40  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
 OBA  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 OBA  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 OBA  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 OBA  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 OBA  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 OBA  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 OBA  CONST_07  N13  C3   C2   C1   180.00   0.0  0
 OBA  CONST_08  C10  C4   C3   C2   180.00   0.0  0
 OBA  CONST_09  N13  C3   C4   C5   180.00   0.0  0
 OBA  CONST_10  C10  C4   C5   C6   180.00   0.0  0
 OBA  CONST_11  H5   C5   C6   C1   180.00   0.0  0
 OBA  CONST_12  H6   C6   C1   C2   180.00   0.0  0
 OBA  CONST_13  H1   C1   C2   C3   180.00   0.0  0
 OBA  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 OBA  CONST_15  C14  N13  C3   C2     0.00   0.0  0
 OBA  CONST_16  C14  N13  C3   C4   180.00   0.0  0
 OBA  CONST_17  H13  N13  C3   C2   180.00   0.0  0
 OBA  CONST_18  O15  C14  N13  C3     0.00   0.0  0
 OBA  CONST_19  C16  C14  N13  C3   180.00   0.0  0
 OBA  Var_01    O11  C10  C4   C3    -1.98  30.0  2
 OBA  Var_02    O17  C16  C14  N13    0.00  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
 OBA  plan-1  C1   0.020
 OBA  plan-1  C2   0.020
 OBA  plan-1  C3   0.020
 OBA  plan-1  C4   0.020
 OBA  plan-1  C5   0.020
 OBA  plan-1  C6   0.020
 OBA  plan-1  C10  0.020
 OBA  plan-1  N13  0.020
 OBA  plan-1  H1   0.020
 OBA  plan-1  H2   0.020
 OBA  plan-1  H5   0.020
 OBA  plan-1  H6   0.020
 OBA  plan-2  C3   0.020
 OBA  plan-2  N13  0.020
 OBA  plan-2  C14  0.020
 OBA  plan-2  O15  0.020
 OBA  plan-2  C16  0.020
 OBA  plan-2  H13  0.020
 OBA  plan-3  C4   0.020
 OBA  plan-3  C10  0.020
 OBA  plan-3  O11  0.020
 OBA  plan-3  O12  0.020
 OBA  plan-4  C14  0.020
 OBA  plan-4  C16  0.020
 OBA  plan-4  O17  0.020
 OBA  plan-4  O18  0.020

