# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 10:21:34 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-amino-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(C(O)=O)c(O)c1
#
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
 BHA  BHA  '4-amino-2-hydroxybenzoic acid'  ligand  17  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BHA
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
 BHA  C1'   C  C      0   0.478   0.2123  -0.0938  -2.0329
 BHA  O1'   O  O      0  -0.641  -0.9366  -0.1521  -2.5855
 BHA  O2'   O  OC    -1  -0.562   1.2830  -0.0315  -2.6468
 BHA  C1    C  C      0  -0.313   0.2120  -0.1023  -0.5367
 BHA  C2    C  C      0   0.368  -1.0031  -0.1598   0.1787
 BHA  C3    C  C1     0  -0.440  -1.0007  -0.1602   1.5725
 BHA  C4    C  C      0   0.324   0.1982  -0.1079   2.2852
 BHA  C5    C  C1     0  -0.355   1.4109  -0.0502   1.5760
 BHA  C6    C  C1     0  -0.277   1.3955  -0.0475   0.1963
 BHA  O2    O  OH1    0  -0.665  -2.1639  -0.2115  -0.4709
 BHA  N4    N  NH2    0  -0.861   0.1976  -0.1612   3.6585
 BHA  H3    H  H      0   0.245  -1.9453  -0.2032   2.1044
 BHA  H5    H  H      0   0.243   2.3493  -0.0054   2.1159
 BHA  H6    H  H      0   0.241   2.3347   0.0019  -0.3412
 BHA  HO2   H  HOH1   0   0.456  -1.8777  -0.1967  -1.4597
 BHA  HN41  H  HNH2   0   0.379   1.0178   0.1996   4.1180
 BHA  HN42  H  HNH2   0   0.379  -0.6531   0.1226   4.1169

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
 BHA  C1'  O1'   deloc     1.276  0.020  1.276
 BHA  C1'  O2'   deloc     1.236  0.020  1.236
 BHA  C1'  C1    single    1.496  0.020  1.496
 BHA  C1   C2    aromatic  1.411  0.020  1.411
 BHA  C1   C6    aromatic  1.393  0.020  1.393
 BHA  C2   C3    aromatic  1.394  0.020  1.394
 BHA  C2   O2    single    1.331  0.020  1.331
 BHA  C3   C4    aromatic  1.396  0.020  1.396
 BHA  C3   H3    single    0.930  0.020  1.080
 BHA  C4   C5    aromatic  1.406  0.020  1.406
 BHA  C4   N4    single    1.374  0.020  1.374
 BHA  C5   C6    aromatic  1.380  0.020  1.380
 BHA  C5   H5    single    0.930  0.020  1.080
 BHA  C6   H6    single    0.930  0.020  1.080
 BHA  O2   HO2   single    0.850  0.020  0.980
 BHA  N4   HN41  single    0.890  0.020  1.040
 BHA  N4   HN42  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
 BHA  C1    C1'  O2'   119.81  3.000
 BHA  C1    C1'  O1'   115.63  3.000
 BHA  O2'   C1'  O1'   124.56  3.000
 BHA  C6    C1   C2    117.80  3.000
 BHA  C6    C1   C1'   121.71  3.000
 BHA  C2    C1   C1'   120.49  3.000
 BHA  O2    C2   C3    119.31  3.000
 BHA  O2    C2   C1    120.33  3.000
 BHA  C3    C2   C1    120.36  3.000
 BHA  H3    C3   C4    119.94  3.000
 BHA  H3    C3   C2    119.26  3.000
 BHA  C4    C3   C2    120.80  3.000
 BHA  N4    C4   C5    120.40  3.000
 BHA  N4    C4   C3    120.56  3.000
 BHA  C5    C4   C3    119.00  3.000
 BHA  H5    C5   C6    120.52  3.000
 BHA  H5    C5   C4    119.82  3.000
 BHA  C6    C5   C4    119.66  3.000
 BHA  H6    C6   C5    119.12  3.000
 BHA  H6    C6   C1    118.51  3.000
 BHA  C5    C6   C1    122.37  3.000
 BHA  HO2   O2   C2    103.05  3.000
 BHA  HN42  N4   HN41  112.29  3.000
 BHA  HN42  N4   C4    116.37  3.000
 BHA  HN41  N4   C4    116.21  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
 BHA  CONST_01  C4  C3  C2   C1     0.00   0.0  0
 BHA  CONST_02  C4  C5  C6   C1     0.00   0.0  0
 BHA  CONST_03  C5  C6  C1   C2     0.00   0.0  0
 BHA  CONST_04  C5  C4  C3   C2     0.00   0.0  0
 BHA  CONST_05  C6  C1  C2   C3     0.00   0.0  0
 BHA  CONST_06  C6  C5  C4   C3     0.00   0.0  0
 BHA  CONST_07  C3  C2  C1   C1'  180.00   0.0  0
 BHA  CONST_08  C5  C6  C1   C1'  180.00   0.0  0
 BHA  CONST_09  N4  C4  C3   C2   180.00   0.0  0
 BHA  CONST_10  O2  C2  C3   C4   180.00   0.0  0
 BHA  CONST_11  O2  C2  C1   C6   180.00   0.0  0
 BHA  CONST_12  N4  C4  C5   C6   180.00   0.0  0
 BHA  CONST_13  H3  C3  C2   C1   180.00   0.0  0
 BHA  CONST_14  H5  C5  C6   C1   180.00   0.0  0
 BHA  CONST_15  H6  C6  C1   C2   180.00   0.0  0
 BHA  Var_01    C2  C1  C1'  O1'   -0.55  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
 BHA  plan-1  C1'   0.020
 BHA  plan-1  C1    0.020
 BHA  plan-1  C2    0.020
 BHA  plan-1  C3    0.020
 BHA  plan-1  C4    0.020
 BHA  plan-1  C5    0.020
 BHA  plan-1  C6    0.020
 BHA  plan-1  O2    0.020
 BHA  plan-1  N4    0.020
 BHA  plan-1  H3    0.020
 BHA  plan-1  H5    0.020
 BHA  plan-1  H6    0.020
 BHA  plan-2  C4    0.020
 BHA  plan-2  N4    0.020
 BHA  plan-2  HN41  0.020
 BHA  plan-2  HN42  0.020
 BHA  plan-3  C1'   0.020
 BHA  plan-3  O1'   0.020
 BHA  plan-3  O2'   0.020
 BHA  plan-3  C1    0.020

