# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 22:34:56 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-5-bromobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Br)cc1C(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
 SX1  SX1  '2-amino-5-bromobenzoic acid'  ligand  17  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SX1
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
 SX1  O1    O   OH1   0  -0.597   2.2301   2.3560  -0.0025
 SX1  C7    C   C     0   0.567   2.6232   1.0877   0.0073
 SX1  O2    O   O     0  -0.466   3.7995   0.7836   0.0314
 SX1  C6    C   CR6   0  -0.175   1.5110   0.1273  -0.0121
 SX1  C1    C   CR6   0   0.372   1.7614  -1.2687  -0.0229
 SX1  N1    N   NH2   0  -0.862   2.9917  -1.8102  -0.0433
 SX1  C5    C   CR16  0  -0.241   0.1884   0.5967  -0.0163
 SX1  C4    C   CR6   0  -0.131  -0.8724  -0.2754  -0.0278
 SX1  BR1   BR  BR    0  -0.060  -2.6444   0.3798  -0.0316
 SX1  C3    C   CR16  0  -0.215  -0.6432  -1.6534  -0.0337
 SX1  C2    C   CR16  0  -0.334   0.6419  -2.1312  -0.0310
 SX1  HO1   H   HOH1  0   0.487   3.0055   2.9360   0.0138
 SX1  HN1   H   HNH2  0   0.408   3.8084  -1.2324   0.0483
 SX1  HN1A  H   HNH2  0   0.400   3.0991  -2.8061   0.0344
 SX1  H5    H   HCR6  0   0.285   0.0088   1.6624  -0.0088
 SX1  H3    H   HCR6  0   0.284  -1.4670  -2.3547  -0.0408
 SX1  H2    H   HCR6  0   0.276   0.8073  -3.2014  -0.0369

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
 SX1  O1  C7    single    1.328  0.020  1.328
 SX1  O1  HO1   single    0.850  0.020  0.980
 SX1  O2  C7    double    1.215  0.020  1.215
 SX1  C7  C6    single    1.470  0.020  1.470
 SX1  C1  C6    aromatic  1.418  0.020  1.418
 SX1  C6  C5    aromatic  1.403  0.020  1.403
 SX1  N1  C1    single    1.344  0.020  1.344
 SX1  C1  C2    aromatic  1.413  0.020  1.413
 SX1  N1  HN1   single    0.860  0.020  1.020
 SX1  N1  HN1A  single    0.860  0.020  1.020
 SX1  C5  C4    aromatic  1.373  0.020  1.373
 SX1  C5  H5    single    0.930  0.020  1.080
 SX1  C3  C4    aromatic  1.397  0.020  1.397
 SX1  C4  BR1   single    1.889  0.020  1.889
 SX1  C2  C3    aromatic  1.371  0.020  1.371
 SX1  C3  H3    single    0.930  0.020  1.080
 SX1  C2  H2    single    0.930  0.020  1.080

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
 SX1  HO1   O1  C7   109.56  3.000
 SX1  C6    C7  O2   124.70  3.000
 SX1  C6    C7  O1   113.58  3.000
 SX1  O2    C7  O1   121.72  3.000
 SX1  C5    C6  C1   119.70  3.000
 SX1  C5    C6  C7   119.65  3.000
 SX1  C1    C6  C7   120.65  3.000
 SX1  C2    C1  N1   118.62  3.000
 SX1  C2    C1  C6   117.45  3.000
 SX1  N1    C1  C6   123.92  3.000
 SX1  HN1A  N1  HN1  118.44  3.000
 SX1  HN1A  N1  C1   119.73  3.000
 SX1  HN1   N1  C1   120.73  3.000
 SX1  H5    C5  C4   119.86  3.000
 SX1  H5    C5  C6   119.11  3.000
 SX1  C4    C5  C6   121.03  3.000
 SX1  C3    C4  BR1  119.73  3.000
 SX1  BR1   C4  C5   120.28  3.000
 SX1  C3    C4  C5   119.98  3.000
 SX1  H3    C3  C2   119.19  3.000
 SX1  H3    C3  C4   120.97  3.000
 SX1  C2    C3  C4   119.84  3.000
 SX1  H2    C2  C3   119.18  3.000
 SX1  H2    C2  C1   118.83  3.000
 SX1  C3    C2  C1   121.99  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
 SX1  CONST_01  C3    C2  C1  C6     0.00   0.0  0
 SX1  CONST_02  C3    C4  C5  C6     0.00   0.0  0
 SX1  CONST_03  C4    C5  C6  C1     0.00   0.0  0
 SX1  CONST_04  C4    C3  C2  C1     0.00   0.0  0
 SX1  CONST_05  C2    C1  C6  C5     0.00   0.0  0
 SX1  CONST_06  C2    C3  C4  C5     0.00   0.0  0
 SX1  CONST_07  C2    C1  C6  C7   180.00   0.0  0
 SX1  CONST_08  C4    C5  C6  C7   180.00   0.0  0
 SX1  CONST_09  BR1   C4  C5  C6   180.00   0.0  0
 SX1  CONST_10  C5    C6  C1  N1   180.00   0.0  0
 SX1  CONST_11  C3    C2  C1  N1   180.00   0.0  0
 SX1  CONST_12  C2    C3  C4  BR1  180.00   0.0  0
 SX1  CONST_13  H2    C2  C1  C6   180.00   0.0  0
 SX1  CONST_14  H5    C5  C6  C1   180.00   0.0  0
 SX1  CONST_15  H3    C3  C2  C1   180.00   0.0  0
 SX1  CONST_16  HN1   N1  C1  C6     0.00   0.0  0
 SX1  CONST_17  HN1A  N1  C1  C6   180.00   0.0  0
 SX1  CONST_18  HO1   O1  C7  C6   180.00   0.0  0
 SX1  Var_01    C1    C6  C7  O1   179.15  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
 SX1  plan-1  C7    0.020
 SX1  plan-1  C6    0.020
 SX1  plan-1  C1    0.020
 SX1  plan-1  N1    0.020
 SX1  plan-1  C5    0.020
 SX1  plan-1  C4    0.020
 SX1  plan-1  BR1   0.020
 SX1  plan-1  C3    0.020
 SX1  plan-1  C2    0.020
 SX1  plan-1  H5    0.020
 SX1  plan-1  H3    0.020
 SX1  plan-1  H2    0.020
 SX1  plan-2  C1    0.020
 SX1  plan-2  N1    0.020
 SX1  plan-2  HN1   0.020
 SX1  plan-2  HN1A  0.020
 SX1  plan-3  O1    0.020
 SX1  plan-3  C7    0.020
 SX1  plan-3  O2    0.020
 SX1  plan-3  C6    0.020
 SX1  plan-3  HO1   0.020

