# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 12:26:34 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c(Br)c(Br)c(C(O)=O)c(Br)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
 WE4  WE4  '2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid'  ligand  16  16  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WE4
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
 WE4  C10   C   C     0   0.346  31.4548  26.3780  -1.6060
 WE4  C13   C   CR6   0  -0.137  33.1829  26.9974   0.1699
 WE4  C15   C   CR6   0  -0.136  33.6754  27.8295   1.1710
 WE4  C02   C   C     0   0.346  33.5444  29.9001   2.6547
 WE4  C04   C   CR6   0   0.070  32.9985  28.9836   1.5445
 WE4  C05   C   CR6   0  -0.137  31.8159  29.2804   0.8791
 WE4  C07   C   CR6   0  -0.136  31.3237  28.4485  -0.1222
 WE4  C09   C   CR6   0   0.070  32.0006  27.2944  -0.4958
 WE4  O01   O   OC   -1  -0.563  33.1237  29.6501   3.7906
 WE4  O03   O   O     0  -0.563  34.3370  30.7664   2.2671
 WE4  O11   O   O     0  -0.563  31.8716  26.6312  -2.7426
 WE4  O12   O   OC   -1  -0.563  30.6662  25.5084  -1.2176
 WE4  BR06  BR  BR    0  -0.008  30.8943  30.8517   1.3630
 WE4  BR08  BR  BR    0  -0.008  29.7110  28.8596  -1.0069
 WE4  BR14  BR  BR    0  -0.008  34.1036  25.4251  -0.3126
 WE4  BR16  BR  BR    0  -0.008  35.2877  27.4180   2.0562

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
 WE4  O11   C10   deloc     1.237  0.020  1.237
 WE4  C10   O12   deloc     1.237  0.020  1.237
 WE4  C10   C09   single    1.540  0.020  1.540
 WE4  BR08  C07   single    1.885  0.020  1.885
 WE4  C09   C07   aromatic  1.389  0.020  1.389
 WE4  C09   C13   aromatic  1.389  0.020  1.389
 WE4  BR14  C13   single    1.885  0.020  1.885
 WE4  C07   C05   aromatic  1.392  0.020  1.392
 WE4  C13   C15   aromatic  1.392  0.020  1.392
 WE4  C05   BR06  single    1.885  0.020  1.885
 WE4  C05   C04   aromatic  1.389  0.020  1.389
 WE4  C15   C04   aromatic  1.389  0.020  1.389
 WE4  C15   BR16  single    1.885  0.020  1.885
 WE4  C04   C02   single    1.540  0.020  1.540
 WE4  O03   C02   deloc     1.237  0.020  1.237
 WE4  C02   O01   deloc     1.237  0.020  1.237

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
 WE4  O12   C10  O11  130.36  3.000
 WE4  O12   C10  C09  114.72  3.000
 WE4  O11   C10  C09  114.92  3.000
 WE4  BR14  C13  C09  118.13  3.000
 WE4  BR14  C13  C15  120.67  3.000
 WE4  C09   C13  C15  121.20  3.000
 WE4  BR16  C15  C04  118.16  3.000
 WE4  BR16  C15  C13  120.66  3.000
 WE4  C04   C15  C13  121.18  3.000
 WE4  O03   C02  O01  130.36  3.000
 WE4  O01   C02  C04  114.92  3.000
 WE4  O03   C02  C04  114.73  3.000
 WE4  C05   C04  C02  121.34  3.000
 WE4  C02   C04  C15  121.04  3.000
 WE4  C05   C04  C15  117.61  3.000
 WE4  BR06  C05  C07  120.67  3.000
 WE4  BR06  C05  C04  118.13  3.000
 WE4  C07   C05  C04  121.20  3.000
 WE4  BR08  C07  C09  118.16  3.000
 WE4  C09   C07  C05  121.18  3.000
 WE4  BR08  C07  C05  120.66  3.000
 WE4  C07   C09  C13  117.62  3.000
 WE4  C13   C09  C10  121.34  3.000
 WE4  C07   C09  C10  121.04  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
 WE4  CONST_01  C05   C07  C09  C13    0.00   0.0  0
 WE4  CONST_02  C05   C04  C15  C13    0.00   0.0  0
 WE4  CONST_03  C07   C09  C13  C15    0.00   0.0  0
 WE4  CONST_04  C07   C05  C04  C15    0.00   0.0  0
 WE4  CONST_05  C09   C07  C05  C04    0.00   0.0  0
 WE4  CONST_06  C09   C13  C15  C04    0.00   0.0  0
 WE4  CONST_07  C05   C07  C09  C10  180.00   0.0  0
 WE4  CONST_08  C15   C13  C09  C10  180.00   0.0  0
 WE4  CONST_09  BR08  C07  C09  C13  180.00   0.0  0
 WE4  CONST_10  C02   C04  C15  C13  180.00   0.0  0
 WE4  CONST_11  BR06  C05  C04  C15  180.00   0.0  0
 WE4  CONST_12  C07   C05  C04  C02  180.00   0.0  0
 WE4  CONST_13  BR08  C07  C05  C04  180.00   0.0  0
 WE4  CONST_14  BR14  C13  C15  C04  180.00   0.0  0
 WE4  CONST_15  BR16  C15  C04  C05  180.00   0.0  0
 WE4  CONST_16  BR14  C13  C09  C07  180.00   0.0  0
 WE4  CONST_17  BR06  C05  C07  C09  180.00   0.0  0
 WE4  CONST_18  BR16  C15  C13  C09  180.00   0.0  0
 WE4  Var_01    O11   C10  C09  C13  -88.39  30.0  2
 WE4  Var_02    O03   C02  C04  C15   87.77  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
 WE4  plan-1  C10   0.020
 WE4  plan-1  C13   0.020
 WE4  plan-1  C15   0.020
 WE4  plan-1  C02   0.020
 WE4  plan-1  C04   0.020
 WE4  plan-1  C05   0.020
 WE4  plan-1  C07   0.020
 WE4  plan-1  C09   0.020
 WE4  plan-1  BR06  0.020
 WE4  plan-1  BR08  0.020
 WE4  plan-1  BR14  0.020
 WE4  plan-1  BR16  0.020
 WE4  plan-2  C10   0.020
 WE4  plan-2  C09   0.020
 WE4  plan-2  O11   0.020
 WE4  plan-2  O12   0.020
 WE4  plan-3  C02   0.020
 WE4  plan-3  C04   0.020
 WE4  plan-3  O01   0.020
 WE4  plan-3  O03   0.020

