# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:15:34 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-aminobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)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
 GAB  GAB  '3-aminobenzoic acid      '  ligand  16  10  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GAB
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
 GAB  C1'   C  C      0   0.393  -0.3556  -0.0342  -1.9843
 GAB  O1'   O  O      0  -0.595  -1.5865  -0.0455  -2.1801
 GAB  O2'   O  OC    -1  -0.596   0.5342  -0.0206  -2.8569
 GAB  C1    C  CR6    0  -0.093   0.1112  -0.0381  -0.5320
 GAB  C2    C  CR16   0  -0.371  -0.8194  -0.0613   0.4999
 GAB  C3    C  CR6    0   0.316  -0.4256  -0.0644   1.8419
 GAB  C4    C  CR16   0  -0.333   0.9425  -0.0381   2.1340
 GAB  C5    C  CR16   0  -0.239   1.8725  -0.0139   1.1058
 GAB  C6    C  CR16   0  -0.330   1.4702  -0.0153  -0.2224
 GAB  N3    N  NH2    0  -0.863  -1.3648  -0.1453   2.8555
 GAB  H2    H  HCR6   0   0.240  -1.8762  -0.0774   0.2593
 GAB  H4    H  HCR6   0   0.249   1.2732  -0.0373   3.1667
 GAB  H5    H  HCR6   0   0.242   2.9279   0.0077   1.3497
 GAB  H6    H  HCR6   0   0.233   2.2049   0.0036  -1.0151
 GAB  HN31  H  HNH2   0   0.373  -1.0714   0.2314   3.7428
 GAB  HN32  H  HNH2   0   0.373  -2.2859   0.1807   2.6093

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
 GAB  C1'  O1'   deloc     1.246  0.020  1.246
 GAB  C1'  O2'   deloc     1.246  0.020  1.246
 GAB  C1'  C1    single    1.525  0.020  1.525
 GAB  C1   C2    aromatic  1.390  0.020  1.390
 GAB  C1   C6    aromatic  1.394  0.020  1.394
 GAB  C2   C3    aromatic  1.399  0.020  1.399
 GAB  C2   H2    single    0.930  0.020  1.080
 GAB  C3   C4    aromatic  1.399  0.020  1.399
 GAB  C3   N3    single    1.384  0.020  1.384
 GAB  C4   C5    aromatic  1.387  0.020  1.387
 GAB  C4   H4    single    0.930  0.020  1.080
 GAB  C5   C6    aromatic  1.388  0.020  1.388
 GAB  C5   H5    single    0.930  0.020  1.080
 GAB  C6   H6    single    0.930  0.020  1.080
 GAB  N3   HN31  single    0.890  0.020  1.040
 GAB  N3   HN32  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
 GAB  C1    C1'  O2'   116.62  3.000
 GAB  C1    C1'  O1'   116.85  3.000
 GAB  O2'   C1'  O1'   126.52  3.000
 GAB  C6    C1   C2    119.22  3.000
 GAB  C6    C1   C1'   120.65  3.000
 GAB  C2    C1   C1'   120.14  3.000
 GAB  H2    C2   C3    119.17  3.000
 GAB  H2    C2   C1    119.23  3.000
 GAB  C3    C2   C1    121.60  3.000
 GAB  N3    C3   C4    120.77  3.000
 GAB  N3    C3   C2    120.78  3.000
 GAB  C4    C3   C2    118.40  3.000
 GAB  H4    C4   C5    120.11  3.000
 GAB  H4    C4   C3    119.81  3.000
 GAB  C5    C4   C3    120.08  3.000
 GAB  H5    C5   C6    119.86  3.000
 GAB  H5    C5   C4    119.12  3.000
 GAB  C6    C5   C4    121.02  3.000
 GAB  H6    C6   C5    120.32  3.000
 GAB  H6    C6   C1    120.00  3.000
 GAB  C5    C6   C1    119.68  3.000
 GAB  HN32  N3   HN31  111.12  3.000
 GAB  HN32  N3   C3    114.98  3.000
 GAB  HN31  N3   C3    115.18  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
 GAB  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 GAB  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 GAB  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 GAB  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 GAB  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 GAB  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 GAB  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 GAB  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 GAB  CONST_09  N3  C3  C2   C1   180.00   0.0  0
 GAB  CONST_10  N3  C3  C4   C5   180.00   0.0  0
 GAB  CONST_11  H5  C5  C6   C1   180.00   0.0  0
 GAB  CONST_12  H6  C6  C1   C2   180.00   0.0  0
 GAB  CONST_13  H4  C4  C3   C2   180.00   0.0  0
 GAB  CONST_14  H2  C2  C3   C4   180.00   0.0  0
 GAB  Var_01    C2  C1  C1'  O1'    0.37  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
 GAB  plan-1  C1'   0.020
 GAB  plan-1  C1    0.020
 GAB  plan-1  C2    0.020
 GAB  plan-1  C3    0.020
 GAB  plan-1  C4    0.020
 GAB  plan-1  C5    0.020
 GAB  plan-1  C6    0.020
 GAB  plan-1  N3    0.020
 GAB  plan-1  H2    0.020
 GAB  plan-1  H4    0.020
 GAB  plan-1  H5    0.020
 GAB  plan-1  H6    0.020
 GAB  plan-2  C3    0.020
 GAB  plan-2  N3    0.020
 GAB  plan-2  HN31  0.020
 GAB  plan-2  HN32  0.020
 GAB  plan-3  C1'   0.020
 GAB  plan-3  O1'   0.020
 GAB  plan-3  O2'   0.020
 GAB  plan-3  C1    0.020

