# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:36:23 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  20  16  .  2021-08-07  2021-08-07  
;
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   0.417   2.5117  -1.2130   0.0688
 BRV  C7    C   C     0   0.417  -2.4886  -1.2345   0.0832
 BRV  C5    C   CR6   0   0.452  -0.0006   1.6636   0.0693
 BRV  C4    C   CR6   0  -0.232   1.1942   0.9164   0.0608
 BRV  C3    C   CR6   0   0.120   1.2089  -0.4674   0.0392
 BRV  C2    C   CR6   0  -0.207   0.0113  -1.1657   0.0289
 BRV  BR1   BR  BR    0   0.030   0.0196  -3.0466  -0.0225
 BRV  BR2   BR  BR    0   0.027   2.8443   1.8254   0.0819
 BRV  BR3   BR  BR    0   0.027  -2.8465   1.8009   0.1089
 BRV  C1    C   CR6   0   0.120  -1.1921  -0.4778   0.0476
 BRV  C6    C   CR6   0  -0.231  -1.1890   0.9061   0.0705
 BRV  O8    O   OH1   0  -0.561  -2.9542  -1.4349  -1.1317
 BRV  O9    O   O     0  -0.393  -3.0008  -1.6014   1.1043
 BRV  O11   O   O     0  -0.393   3.0500  -1.5412   1.0896
 BRV  O12   O   OH1   0  -0.561   2.9503  -1.4525  -1.1489
 BRV  HN13  H   HNH2  0   0.407   0.8293   3.5184  -0.1243
 BRV  HN1A  H   HNH2  0   0.407  -0.8486   3.5117  -0.1122
 BRV  HO8   H   HOH1  0   0.500  -3.7917  -1.9259  -1.1035
 BRV  HO12  H   HOH1  0   0.500   3.7893  -1.9412  -1.1230
 BRV  N13   N   NH2   0  -0.847  -0.0059   3.0146   0.1228

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    1.501  0.020  1.501
 BRV  C10  O11   double    1.200  0.020  1.200
 BRV  C10  O12   single    1.316  0.020  1.316
 BRV  C7   C1    single    1.502  0.020  1.502
 BRV  C7   O8    single    1.316  0.020  1.316
 BRV  C7   O9    double    1.200  0.020  1.200
 BRV  C5   C4    aromatic  1.409  0.020  1.409
 BRV  C5   N13   single    1.352  0.020  1.352
 BRV  C5   C6    aromatic  1.409  0.020  1.409
 BRV  C4   C3    aromatic  1.384  0.020  1.384
 BRV  C4   BR2   single    1.884  0.020  1.884
 BRV  C3   C2    aromatic  1.386  0.020  1.386
 BRV  C2   BR1   single    1.882  0.020  1.882
 BRV  C2   C1    aromatic  1.386  0.020  1.386
 BRV  BR3  C6    single    1.884  0.020  1.884
 BRV  C1   C6    aromatic  1.384  0.020  1.384
 BRV  N13  HN13  single    0.890  0.020  1.040
 BRV  N13  HN1A  single    0.890  0.020  1.040
 BRV  O8   HO8   single    0.850  0.020  0.980
 BRV  O12  HO12  single    0.850  0.020  0.980

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   126.00  3.000
 BRV  O12   C10  C3    111.18  3.000
 BRV  O11   C10  C3    122.81  3.000
 BRV  O9    C7   O8    126.01  3.000
 BRV  O9    C7   C1    122.88  3.000
 BRV  O8    C7   C1    111.11  3.000
 BRV  C6    C5   N13   122.26  3.000
 BRV  C6    C5   C4    115.46  3.000
 BRV  N13   C5   C4    122.23  3.000
 BRV  BR2   C4   C3    118.25  3.000
 BRV  BR2   C4   C5    119.12  3.000
 BRV  C3    C4   C5    122.63  3.000
 BRV  C2    C3   C4    119.64  3.000
 BRV  C2    C3   C10   119.97  3.000
 BRV  C4    C3   C10   120.36  3.000
 BRV  C1    C2   BR1   120.02  3.000
 BRV  C1    C2   C3    119.99  3.000
 BRV  BR1   C2   C3    119.99  3.000
 BRV  C6    C1   C2    119.63  3.000
 BRV  C6    C1   C7    120.36  3.000
 BRV  C2    C1   C7    119.99  3.000
 BRV  C1    C6   BR3   118.24  3.000
 BRV  C1    C6   C5    122.64  3.000
 BRV  BR3   C6   C5    119.12  3.000
 BRV  HO8   O8   C7    110.80  3.000
 BRV  HO12  O12  C10   110.77  3.000
 BRV  HN1A  N13  HN13  112.98  3.000
 BRV  HN1A  N13  C5    119.19  3.000
 BRV  HN13  N13  C5    119.17  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  CONST_21  HO12  O12  C10  C3   180.00   0.0  0
 BRV  CONST_22  HO8   O8   C7   C1   180.00   0.0  0
 BRV  Var_01    O11   C10  C3   C4    89.29  30.0  2
 BRV  Var_02    O8    C7   C1   C2   -92.77  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  BR2   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-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-3  HO12  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
 BRV  plan-4  HO8   0.020

