# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:45:43 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br
#
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
 BRV  BRV  '5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid'  ligand  18  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BRV
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
 BRV  C10   C   C      0   0.342   2.5426  -1.1947   0.0504
 BRV  C7    C   C      0   0.342  -2.5417  -1.2032   0.0138
 BRV  C5    C   CR6    0   0.418  -0.0038   1.7022  -0.0490
 BRV  C4    C   CR6    0  -0.261   1.1857   0.9523  -0.0282
 BRV  C3    C   CR6    0   0.093   1.2163  -0.4320   0.0185
 BRV  C2    C   CR6    0  -0.252   0.0002  -1.0996   0.0382
 BRV  BR1   BR  BR     0  -0.057   0.0028  -2.9973   0.1063
 BRV  BR3   BR  BR     0  -0.043  -2.8504   1.8692  -0.0866
 BRV  C1    C   CR6    0   0.093  -1.2178  -0.4359   0.0085
 BRV  C6    C   CR6    0  -0.261  -1.1911   0.9485  -0.0342
 BRV  O8    O   OC    -1  -0.577  -2.9792  -1.5034  -1.1053
 BRV  O9    O   O      0  -0.577  -3.0170  -1.4349   1.1334
 BRV  O11   O   O      0  -0.577   3.0080  -1.3974   1.1798
 BRV  O12   O   OC    -1  -0.578   2.9907  -1.5220  -1.0567
 BRV  HN13  H   HNH2   0   0.392   0.8273   3.5488   0.1527
 BRV  HN1A  H   HNH2   0   0.392  -0.8395   3.5459   0.1597
 BRV  N13   N   NH2    0  -0.847  -0.0065   3.0645  -0.1366
 BRV  BR2   BR  BR     0  -0.043   2.8424   1.8776  -0.0796

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
 BRV  C10  C3    single    1.530  0.020  1.530
 BRV  C10  O11   deloc     1.238  0.020  1.238
 BRV  C10  O12   deloc     1.238  0.020  1.238
 BRV  C7   C1    single    1.530  0.020  1.530
 BRV  C7   O8    deloc     1.239  0.020  1.239
 BRV  C7   O9    deloc     1.238  0.020  1.238
 BRV  C5   C4    aromatic  1.406  0.020  1.406
 BRV  C5   N13   single    1.365  0.020  1.365
 BRV  C5   C6    aromatic  1.406  0.020  1.406
 BRV  C4   C3    aromatic  1.385  0.020  1.385
 BRV  C4   BR2   single    1.898  0.020  1.898
 BRV  C3   C2    aromatic  1.387  0.020  1.387
 BRV  C2   BR1   single    1.899  0.020  1.899
 BRV  C2   C1    aromatic  1.387  0.020  1.387
 BRV  BR3  C6    single    1.898  0.020  1.898
 BRV  C1   C6    aromatic  1.385  0.020  1.385
 BRV  N13  HN13  single    0.890  0.020  1.040
 BRV  N13  HN1A  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
 BRV  O12   C10  O11   129.50  3.000
 BRV  O12   C10  C3    115.26  3.000
 BRV  O11   C10  C3    115.24  3.000
 BRV  O9    C7   O8    129.50  3.000
 BRV  O9    C7   C1    115.41  3.000
 BRV  O8    C7   C1    115.09  3.000
 BRV  C6    C5   N13   122.26  3.000
 BRV  C6    C5   C4    115.35  3.000
 BRV  N13   C5   C4    122.33  3.000
 BRV  BR2   C4   C3    117.95  3.000
 BRV  BR2   C4   C5    118.55  3.000
 BRV  C3    C4   C5    123.50  3.000
 BRV  C2    C3   C4    117.51  3.000
 BRV  C2    C3   C10   121.30  3.000
 BRV  C4    C3   C10   121.19  3.000
 BRV  C1    C2   BR1   118.68  3.000
 BRV  C1    C2   C3    122.62  3.000
 BRV  BR1   C2   C3    118.70  3.000
 BRV  C6    C1   C2    117.50  3.000
 BRV  C6    C1   C7    121.19  3.000
 BRV  C2    C1   C7    121.31  3.000
 BRV  C1    C6   BR3   117.95  3.000
 BRV  C1    C6   C5    123.52  3.000
 BRV  BR3   C6   C5    118.54  3.000
 BRV  HN1A  N13  HN13  111.76  3.000
 BRV  HN1A  N13  C5    117.38  3.000
 BRV  HN13  N13  C5    117.39  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
 BRV  CONST_01  C2   C3   C4  C5     0.00   0.0  0
 BRV  CONST_02  C2   C1   C6  C5     0.00   0.0  0
 BRV  CONST_03  C1   C6   C5  C4     0.00   0.0  0
 BRV  CONST_04  C1   C2   C3  C4     0.00   0.0  0
 BRV  CONST_05  C6   C5   C4  C3     0.00   0.0  0
 BRV  CONST_06  C6   C1   C2  C3     0.00   0.0  0
 BRV  CONST_07  C5   C4   C3  C10  180.00   0.0  0
 BRV  CONST_08  C1   C2   C3  C10  180.00   0.0  0
 BRV  CONST_09  C3   C2   C1  C7   180.00   0.0  0
 BRV  CONST_10  C5   C6   C1  C7   180.00   0.0  0
 BRV  CONST_11  BR3  C6   C5  C4   180.00   0.0  0
 BRV  CONST_12  BR1  C2   C3  C4   180.00   0.0  0
 BRV  CONST_13  N13  C5   C4  C3   180.00   0.0  0
 BRV  CONST_14  BR2  C4   C3  C2   180.00   0.0  0
 BRV  CONST_15  BR3  C6   C1  C2   180.00   0.0  0
 BRV  CONST_16  C1   C6   C5  N13  180.00   0.0  0
 BRV  CONST_17  C6   C1   C2  BR1  180.00   0.0  0
 BRV  CONST_18  C6   C5   C4  BR2  180.00   0.0  0
 BRV  Var_01    O11  C10  C3  C4    88.65  30.0  2
 BRV  Var_02    O8   C7   C1  C2   -89.49  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
 BRV  plan-1  C10   0.020
 BRV  plan-1  C7    0.020
 BRV  plan-1  C5    0.020
 BRV  plan-1  C4    0.020
 BRV  plan-1  C3    0.020
 BRV  plan-1  C2    0.020
 BRV  plan-1  BR1   0.020
 BRV  plan-1  BR3   0.020
 BRV  plan-1  C1    0.020
 BRV  plan-1  C6    0.020
 BRV  plan-1  N13   0.020
 BRV  plan-1  BR2   0.020
 BRV  plan-2  C5    0.020
 BRV  plan-2  HN13  0.020
 BRV  plan-2  HN1A  0.020
 BRV  plan-2  N13   0.020
 BRV  plan-3  C10   0.020
 BRV  plan-3  C3    0.020
 BRV  plan-3  O11   0.020
 BRV  plan-3  O12   0.020
 BRV  plan-4  C7    0.020
 BRV  plan-4  C1    0.020
 BRV  plan-4  O8    0.020
 BRV  plan-4  O9    0.020

