# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:51:42 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  16  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   OC    -1  -0.582   2.2522   2.3595   0.0494
 SX1  C7    C   C      0   0.441   2.6115   1.1708  -0.0103
 SX1  O2    O   O      0  -0.600   3.7970   0.7722  -0.1013
 SX1  C6    C   CR6    0  -0.188   1.5165   0.1142   0.0136
 SX1  C1    C   CR6    0   0.292   1.7791  -1.2769   0.0314
 SX1  N1    N   NH2    0  -0.866   3.0423  -1.7784   0.1159
 SX1  C5    C   CR16   0  -0.265   0.1926   0.5481  -0.0079
 SX1  C4    C   CR6    0  -0.128  -0.8612  -0.3447  -0.0245
 SX1  BR1   BR  BR     0  -0.089  -2.6462   0.2933  -0.0555
 SX1  C3    C   CR16   0  -0.234  -0.6171  -1.7126  -0.0233
 SX1  C2    C   CR16   0  -0.331   0.6857  -2.1629   0.0054
 SX1  HN1   H   HNH2   0   0.388   3.7743  -1.1090  -0.0837
 SX1  HN1A  H   HNH2   0   0.373   3.1876  -2.7316  -0.1690
 SX1  H5    H   HCR6   0   0.261   0.0139   1.6150  -0.0160
 SX1  H3    H   HCR6   0   0.270  -1.4281  -2.4289  -0.0413
 SX1  H2    H   HCR6   0   0.258   0.8719  -3.2306   0.0102

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    deloc     1.243  0.020  1.243
 SX1  O2  C7    deloc     1.254  0.020  1.254
 SX1  C7  C6    single    1.522  0.020  1.522
 SX1  C1  C6    aromatic  1.416  0.020  1.416
 SX1  C6  C5    aromatic  1.393  0.020  1.393
 SX1  N1  C1    single    1.362  0.020  1.362
 SX1  C1  C2    aromatic  1.408  0.020  1.408
 SX1  N1  HN1   single    0.890  0.020  1.040
 SX1  N1  HN1A  single    0.890  0.020  1.040
 SX1  C5  C4    aromatic  1.381  0.020  1.381
 SX1  C5  H5    single    0.930  0.020  1.080
 SX1  C3  C4    aromatic  1.390  0.020  1.390
 SX1  C4  BR1   single    1.896  0.020  1.896
 SX1  C2  C3    aromatic  1.379  0.020  1.379
 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  C6    C7  O2   117.43  3.000
 SX1  C6    C7  O1   117.07  3.000
 SX1  O2    C7  O1   125.49  3.000
 SX1  C5    C6  C1   118.84  3.000
 SX1  C5    C6  C7   117.85  3.000
 SX1  C1    C6  C7   123.29  3.000
 SX1  C2    C1  N1   119.34  3.000
 SX1  C2    C1  C6   118.31  3.000
 SX1  N1    C1  C6   122.32  3.000
 SX1  HN1A  N1  HN1  117.82  3.000
 SX1  HN1A  N1  C1   117.75  3.000
 SX1  HN1   N1  C1   114.54  3.000
 SX1  H5    C5  C4   120.75  3.000
 SX1  H5    C5  C6   117.66  3.000
 SX1  C4    C5  C6   121.59  3.000
 SX1  C3    C4  BR1  119.78  3.000
 SX1  BR1   C4  C5   120.07  3.000
 SX1  C3    C4  C5   120.15  3.000
 SX1  H3    C3  C2   119.49  3.000
 SX1  H3    C3  C4   121.33  3.000
 SX1  C2    C3  C4   119.18  3.000
 SX1  H2    C2  C3   118.96  3.000
 SX1  H2    C2  C1   119.11  3.000
 SX1  C3    C2  C1   121.93  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  Var_01    C1   C6  C7  O1   -176.18  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

