# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:46:07 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-amino-3-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(O)cccc1C(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
 3HA  3HA  '2-amino-3-hydroxybenzoic acid'  ligand  18  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HA
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
 3HA  O8    O  OH1   0  -0.598  -0.9254  -0.0432  -2.8832
 3HA  C7    C  C     0   0.559   0.0971  -0.0060  -2.0350
 3HA  O9    O  O     0  -0.470   1.2472  -0.0236  -2.4305
 3HA  C2    C  CR6   0  -0.173  -0.3131   0.0516  -0.6244
 3HA  C1    C  CR16  0  -0.298  -1.6804   0.0258  -0.2883
 3HA  C6    C  CR16  0  -0.268  -2.0874   0.0555   1.0214
 3HA  C5    C  CR16  0  -0.373  -1.1296   0.1146   2.0391
 3HA  C4    C  CR6   0   0.311   0.2103   0.1474   1.7376
 3HA  O11   O  OH1   0  -0.640   1.1847   0.2083   2.6743
 3HA  C3    C  CR6   0   0.257   0.6632   0.1170   0.3926
 3HA  N10   N  NH2   0  -0.849   2.0015   0.1946   0.1713
 3HA  HO8   H  HOH1  0   0.485  -0.5891  -0.0831  -3.7903
 3HA  H1    H  HCR6  0   0.260  -2.4240  -0.0221  -1.0701
 3HA  H6    H  HCR6  0   0.255  -3.1390   0.0331   1.2711
 3HA  H5    H  HCR6  0   0.274  -1.4432   0.1378   3.0772
 3HA  H11   H  HOH1  0   0.479   0.8023   0.1940   3.5585
 3HA  H101  H  HNH2  0   0.389   2.6171  -0.0495   0.9278
 3HA  H102  H  HNH2  0   0.400   2.3316  -0.0258  -0.7526

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
 3HA  O8   C7    single    1.329  0.020  1.329
 3HA  O8   HO8   single    0.850  0.020  0.980
 3HA  C7   O9    double    1.216  0.020  1.216
 3HA  C7   C2    single    1.470  0.020  1.470
 3HA  C2   C1    aromatic  1.408  0.020  1.408
 3HA  C2   C3    aromatic  1.411  0.020  1.411
 3HA  C1   C6    aromatic  1.372  0.020  1.372
 3HA  C1   H1    single    0.930  0.020  1.080
 3HA  C6   C5    aromatic  1.399  0.020  1.399
 3HA  C6   H6    single    0.930  0.020  1.080
 3HA  C5   C4    aromatic  1.374  0.020  1.374
 3HA  C5   H5    single    0.930  0.020  1.080
 3HA  C4   O11   single    1.353  0.020  1.353
 3HA  C4   C3    aromatic  1.420  0.020  1.420
 3HA  O11  H11   single    0.850  0.020  0.980
 3HA  C3   N10   single    1.359  0.020  1.359
 3HA  N10  H101  single    0.890  0.020  1.040
 3HA  N10  H102  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
 3HA  HO8   O8   C7    109.38  3.000
 3HA  C2    C7   O9    125.20  3.000
 3HA  C2    C7   O8    113.50  3.000
 3HA  O9    C7   O8    121.30  3.000
 3HA  C3    C2   C1    120.04  3.000
 3HA  C3    C2   C7    120.01  3.000
 3HA  C1    C2   C7    119.95  3.000
 3HA  H1    C1   C6    119.20  3.000
 3HA  H1    C1   C2    119.77  3.000
 3HA  C6    C1   C2    121.03  3.000
 3HA  H6    C6   C5    119.93  3.000
 3HA  H6    C6   C1    120.57  3.000
 3HA  C5    C6   C1    119.50  3.000
 3HA  H5    C5   C4    119.44  3.000
 3HA  H5    C5   C6    119.95  3.000
 3HA  C4    C5   C6    120.61  3.000
 3HA  C3    C4   O11   115.29  3.000
 3HA  C3    C4   C5    121.24  3.000
 3HA  O11   C4   C5    123.48  3.000
 3HA  H11   O11  C4    110.42  3.000
 3HA  N10   C3   C4    117.87  3.000
 3HA  N10   C3   C2    124.52  3.000
 3HA  C4    C3   C2    117.58  3.000
 3HA  H102  N10  H101  115.92  3.000
 3HA  H102  N10  C3    117.42  3.000
 3HA  H101  N10  C3    117.82  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
 3HA  CONST_01  C5   C6  C1  C2    0.00   0.0  0
 3HA  CONST_02  C5   C4  C3  C2    0.00   0.0  0
 3HA  CONST_03  C4   C3  C2  C1    0.00   0.0  0
 3HA  CONST_04  C4   C5  C6  C1    0.00   0.0  0
 3HA  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 3HA  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 3HA  CONST_07  C6   C1  C2  C7  180.00   0.0  0
 3HA  CONST_08  C4   C3  C2  C7  180.00   0.0  0
 3HA  CONST_09  O11  C4  C3  C2  180.00   0.0  0
 3HA  CONST_10  N10  C3  C2  C1  180.00   0.0  0
 3HA  CONST_11  O11  C4  C5  C6  180.00   0.0  0
 3HA  CONST_12  N10  C3  C4  C5  180.00   0.0  0
 3HA  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 3HA  CONST_14  H5   C5  C6  C1  180.00   0.0  0
 3HA  CONST_15  H1   C1  C6  C5  180.00   0.0  0
 3HA  CONST_18  HO8  O8  C7  C2  180.00   0.0  0
 3HA  Var_01    C1   C2  C7  O8    1.73  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
 3HA  plan-1  C7    0.020
 3HA  plan-1  C2    0.020
 3HA  plan-1  C1    0.020
 3HA  plan-1  C6    0.020
 3HA  plan-1  C5    0.020
 3HA  plan-1  C4    0.020
 3HA  plan-1  O11   0.020
 3HA  plan-1  C3    0.020
 3HA  plan-1  N10   0.020
 3HA  plan-1  H1    0.020
 3HA  plan-1  H6    0.020
 3HA  plan-1  H5    0.020
 3HA  plan-2  C3    0.020
 3HA  plan-2  N10   0.020
 3HA  plan-2  H101  0.020
 3HA  plan-2  H102  0.020
 3HA  plan-3  O8    0.020
 3HA  plan-3  C7    0.020
 3HA  plan-3  O9    0.020
 3HA  plan-3  C2    0.020
 3HA  plan-3  HO8   0.020

