# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 10:12:56 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-aminobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 6AB  6AB  '2-aminobenzoic acid      '  ligand  16  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6AB
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
 6AB  C1'   C  C      0   0.427  -0.2278  -0.0133  -1.7053
 6AB  O1'   O  O      0  -0.605   0.8556   0.1893  -2.3075
 6AB  O2'   O  OC    -1  -0.587  -1.3334  -0.1687  -2.2548
 6AB  C1    C  CR6    0  -0.186  -0.1966  -0.0490  -0.1866
 6AB  C2    C  CR16   0  -0.288  -1.4082  -0.0349   0.5047
 6AB  C3    C  CR16   0  -0.286  -1.4810  -0.0141   1.8877
 6AB  C4    C  CR16   0  -0.258  -0.2953  -0.0106   2.6161
 6AB  C5    C  CR16   0  -0.332   0.9228  -0.0368   1.9660
 6AB  C6    C  CR6    0   0.275   1.0040  -0.0599   0.5623
 6AB  N6    N  NH2    0  -0.869   2.2336  -0.1456  -0.0365
 6AB  H2    H  HCR6   0   0.238  -2.3204  -0.0319  -0.0778
 6AB  H3    H  HCR6   0   0.235  -2.4396   0.0037   2.3896
 6AB  H4    H  HCR6   0   0.245  -0.3187   0.0086   3.6989
 6AB  H5    H  HCR6   0   0.244   1.8404  -0.0404   2.5439
 6AB  HN61  H  HNH2   0   0.366   3.0155   0.2043   0.4918
 6AB  HN62  H  HNH2   0   0.382   2.2136   0.0898  -1.0214

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
 6AB  C1'  O1'   deloc     1.256  0.020  1.256
 6AB  C1'  O2'   deloc     1.244  0.020  1.244
 6AB  C1'  C1    single    1.519  0.020  1.519
 6AB  C1   C2    aromatic  1.395  0.020  1.395
 6AB  C1   C6    aromatic  1.415  0.020  1.415
 6AB  C2   C3    aromatic  1.385  0.020  1.385
 6AB  C2   H2    single    0.930  0.020  1.080
 6AB  C3   C4    aromatic  1.392  0.020  1.392
 6AB  C3   H3    single    0.930  0.020  1.080
 6AB  C4   C5    aromatic  1.381  0.020  1.381
 6AB  C4   H4    single    0.930  0.020  1.080
 6AB  C5   C6    aromatic  1.406  0.020  1.406
 6AB  C5   H5    single    0.930  0.020  1.080
 6AB  C6   N6    single    1.370  0.020  1.370
 6AB  N6   HN61  single    0.890  0.020  1.040
 6AB  N6   HN62  single    0.890  0.020  1.040

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
 6AB  C1    C1'  O2'   117.17  3.000
 6AB  C1    C1'  O1'   117.73  3.000
 6AB  O2'   C1'  O1'   125.09  3.000
 6AB  C6    C1   C2    118.34  3.000
 6AB  C6    C1   C1'   123.13  3.000
 6AB  C2    C1   C1'   118.51  3.000
 6AB  H2    C2   C3    119.54  3.000
 6AB  H2    C2   C1    117.73  3.000
 6AB  C3    C2   C1    122.72  3.000
 6AB  H3    C3   C4    120.79  3.000
 6AB  H3    C3   C2    120.66  3.000
 6AB  C4    C3   C2    118.55  3.000
 6AB  H4    C4   C5    119.34  3.000
 6AB  H4    C4   C3    120.32  3.000
 6AB  C5    C4   C3    120.33  3.000
 6AB  H5    C5   C6    118.88  3.000
 6AB  H5    C5   C4    119.70  3.000
 6AB  C6    C5   C4    121.41  3.000
 6AB  N6    C6   C5    119.28  3.000
 6AB  N6    C6   C1    122.05  3.000
 6AB  C5    C6   C1    118.63  3.000
 6AB  HN62  N6   HN61  116.42  3.000
 6AB  HN62  N6   C6    113.12  3.000
 6AB  HN61  N6   C6    116.49  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
 6AB  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 6AB  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 6AB  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 6AB  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 6AB  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 6AB  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 6AB  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 6AB  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 6AB  CONST_09  N6  C6  C1   C2   180.00   0.0  0
 6AB  CONST_10  N6  C6  C5   C4   180.00   0.0  0
 6AB  CONST_11  H3  C3  C2   C1   180.00   0.0  0
 6AB  CONST_12  H5  C5  C6   C1   180.00   0.0  0
 6AB  CONST_13  H4  C4  C3   C2   180.00   0.0  0
 6AB  CONST_14  H2  C2  C3   C4   180.00   0.0  0
 6AB  Var_01    C2  C1  C1'  O1'  168.83  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
 6AB  plan-1  C1'   0.020
 6AB  plan-1  C1    0.020
 6AB  plan-1  C2    0.020
 6AB  plan-1  C3    0.020
 6AB  plan-1  C4    0.020
 6AB  plan-1  C5    0.020
 6AB  plan-1  C6    0.020
 6AB  plan-1  N6    0.020
 6AB  plan-1  H2    0.020
 6AB  plan-1  H3    0.020
 6AB  plan-1  H4    0.020
 6AB  plan-1  H5    0.020
 6AB  plan-2  C6    0.020
 6AB  plan-2  N6    0.020
 6AB  plan-2  HN61  0.020
 6AB  plan-2  HN62  0.020
 6AB  plan-3  C1'   0.020
 6AB  plan-3  O1'   0.020
 6AB  plan-3  O2'   0.020
 6AB  plan-3  C1    0.020

