# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:19:29 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-amino-3-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1O)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
 4A3  4A3  '4-amino-3-hydroxybenzoic acid'  ligand  17  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4A3
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
 4A3  C3    C  C1     0  -0.289   0.9845   1.6571  -0.0200
 4A3  C5    C  C      0  -0.140  -0.8522   0.0878  -0.0367
 4A3  C8    C  C      0   0.378  -2.3297  -0.2208   0.0015
 4A3  O9    O  OH1    0  -0.634   2.3748  -1.6757  -0.2416
 4A3  C2    C  C      0   0.180   1.9255   0.6300  -0.1176
 4A3  C4    C  C1     0  -0.211  -0.3725   1.3923   0.0090
 4A3  C6    C  C1     0  -0.329   0.0821  -0.9455  -0.0868
 4A3  C7    C  C      0   0.208   1.4410  -0.6905  -0.1413
 4A3  O10   O  O      0  -0.498  -2.6509  -1.4176  -0.0244
 4A3  O11   O  OC    -1  -0.803  -3.0964   0.7624  -0.0035
 4A3  N1    N  NH2    0  -0.877   3.2822   0.8794  -0.2253
 4A3  H3    H  H      0   0.263   1.3334   2.6815   0.0191
 4A3  HO9   H  HOH1   0   0.484   1.9579  -2.5111  -0.4811
 4A3  H4    H  H      0   0.252  -1.0645   2.2167   0.0611
 4A3  H6    H  H      0   0.268  -0.2671  -1.9714  -0.1089
 4A3  HN11  H  HNH2   0   0.379   3.5533   1.7873   0.1204
 4A3  HN12  H  HNH2   0   0.369   3.8719   0.1666   0.1585

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
 4A3  C3  C2    aromatic  1.396  0.020  1.396
 4A3  C3  C4    aromatic  1.383  0.020  1.383
 4A3  C3  H3    single    0.930  0.020  1.080
 4A3  C5  C8    single    1.510  0.020  1.510
 4A3  C5  C4    aromatic  1.391  0.020  1.391
 4A3  C5  C6    aromatic  1.394  0.020  1.394
 4A3  C8  O10   deloc     1.239  0.020  1.239
 4A3  C8  O11   deloc     1.247  0.020  1.247
 4A3  O9  C7    single    1.361  0.020  1.361
 4A3  O9  HO9   single    0.850  0.020  0.980
 4A3  C2  C7    aromatic  1.407  0.020  1.407
 4A3  C2  N1    single    1.384  0.020  1.384
 4A3  C4  H4    single    0.930  0.020  1.080
 4A3  C6  C7    aromatic  1.384  0.020  1.384
 4A3  C6  H6    single    0.930  0.020  1.080
 4A3  N1  HN11  single    0.890  0.020  1.040
 4A3  N1  HN12  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
 4A3  H3    C3  C4    119.77  3.000
 4A3  H3    C3  C2    118.76  3.000
 4A3  C4    C3  C2    121.46  3.000
 4A3  C6    C5  C4    117.73  3.000
 4A3  C6    C5  C8    120.35  3.000
 4A3  C4    C5  C8    121.90  3.000
 4A3  O11   C8  O10   127.01  3.000
 4A3  O11   C8  C5    116.14  3.000
 4A3  O10   C8  C5    116.77  3.000
 4A3  HO9   O9  C7    110.42  3.000
 4A3  N1    C2  C7    120.37  3.000
 4A3  N1    C2  C3    122.25  3.000
 4A3  C7    C2  C3    117.35  3.000
 4A3  H4    C4  C5    119.85  3.000
 4A3  H4    C4  C3    118.99  3.000
 4A3  C5    C4  C3    121.16  3.000
 4A3  H6    C6  C7    119.34  3.000
 4A3  H6    C6  C5    119.11  3.000
 4A3  C7    C6  C5    121.53  3.000
 4A3  C6    C7  C2    120.71  3.000
 4A3  C6    C7  O9    122.90  3.000
 4A3  C2    C7  O9    116.38  3.000
 4A3  HN12  N1  HN11  110.54  3.000
 4A3  HN12  N1  C2    114.78  3.000
 4A3  HN11  N1  C2    113.53  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
 4A3  CONST_01  C6   C7  C2  C3     0.00   0.0  0
 4A3  CONST_02  C6   C5  C4  C3     0.00   0.0  0
 4A3  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 4A3  CONST_04  C2   C7  C6  C5     0.00   0.0  0
 4A3  CONST_05  C7   C2  C3  C4     0.00   0.0  0
 4A3  CONST_06  C7   C6  C5  C4     0.00   0.0  0
 4A3  CONST_07  O9   C7  C2  C3   180.00   0.0  0
 4A3  CONST_08  C8   C5  C4  C3   180.00   0.0  0
 4A3  CONST_09  O9   C7  C6  C5   180.00   0.0  0
 4A3  CONST_10  C7   C6  C5  C8   180.00   0.0  0
 4A3  CONST_11  N1   C2  C3  C4   180.00   0.0  0
 4A3  CONST_12  N1   C2  C7  C6   180.00   0.0  0
 4A3  CONST_13  H3   C3  C4  C5   180.00   0.0  0
 4A3  CONST_14  H4   C4  C3  C2   180.00   0.0  0
 4A3  CONST_15  H6   C6  C7  C2   180.00   0.0  0
 4A3  Var_01    O10  C8  C5  C4  -178.95  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
 4A3  plan-1  C3    0.020
 4A3  plan-1  C5    0.020
 4A3  plan-1  C8    0.020
 4A3  plan-1  O9    0.020
 4A3  plan-1  C2    0.020
 4A3  plan-1  C4    0.020
 4A3  plan-1  C6    0.020
 4A3  plan-1  C7    0.020
 4A3  plan-1  N1    0.020
 4A3  plan-1  H3    0.020
 4A3  plan-1  H4    0.020
 4A3  plan-1  H6    0.020
 4A3  plan-2  C2    0.020
 4A3  plan-2  N1    0.020
 4A3  plan-2  HN11  0.020
 4A3  plan-2  HN12  0.020
 4A3  plan-3  C5    0.020
 4A3  plan-3  C8    0.020
 4A3  plan-3  O10   0.020
 4A3  plan-3  O11   0.020

