# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:51:15 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 3,4-bis(bromanyl)thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1scc(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
 8N8  8N8  '3,4-bis(bromanyl)thiophene-2-carboxylic acid'  ligand  12  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8N8
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
 8N8  C4   C   C     0   0.536   2.8452   0.0049   0.0087
 8N8  BR1  BR  BR    0   0.023  -2.5863   0.4519  -0.0317
 8N8  C1   C   CR5   0  -0.000  -0.7868   0.9292  -0.0270
 8N8  C2   C   CR5   0   0.007   0.2834  -0.0057  -0.0079
 8N8  BR   BR  BR    0   0.044  -0.0046  -1.8378   0.0133
 8N8  C3   C   CR5   0  -0.320   1.5079   0.6102  -0.0084
 8N8  O1   O   OH1   0  -0.599   3.7820   0.9429   0.0024
 8N8  O    O   O     0  -0.416   3.0618  -1.1790   0.0262
 8N8  S    S   S2    0   0.336   1.3394   2.3214  -0.0323
 8N8  C    C   CR15  0  -0.445  -0.3561   2.2213  -0.0415
 8N8  H1   H   HOH1  0   0.498   4.6659   0.5449   0.0116
 8N8  H2   H   HCR5  0   0.336  -0.9603   3.1157  -0.0582

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
 8N8  BR1  C1  single    1.862  0.020  1.862
 8N8  C    C1  aromatic  1.362  0.020  1.362
 8N8  C    S   aromatic  1.698  0.020  1.698
 8N8  C1   C2  aromatic  1.421  0.020  1.421
 8N8  S    C3  aromatic  1.720  0.020  1.720
 8N8  C2   C3  aromatic  1.371  0.020  1.371
 8N8  C2   BR  single    1.855  0.020  1.855
 8N8  C3   C4  single    1.468  0.020  1.468
 8N8  C4   O   double    1.204  0.020  1.204
 8N8  C4   O1  single    1.326  0.020  1.326
 8N8  O1   H1  single    0.850  0.020  0.980
 8N8  C    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
 8N8  O   C4  O1   124.67  3.000
 8N8  O1  C4  C3   110.61  3.000
 8N8  O   C4  C3   124.72  3.000
 8N8  C   C1  C2   112.71  3.000
 8N8  C2  C1  BR1  124.00  3.000
 8N8  C   C1  BR1  123.29  3.000
 8N8  C3  C2  BR   125.63  3.000
 8N8  BR  C2  C1   122.21  3.000
 8N8  C3  C2  C1   112.16  3.000
 8N8  S   C3  C2   111.08  3.000
 8N8  C2  C3  C4   128.94  3.000
 8N8  S   C3  C4   119.98  3.000
 8N8  H1  O1  C4   110.72  3.000
 8N8  C   S   C3    92.25  3.000
 8N8  H2  C   S    120.67  3.000
 8N8  H2  C   C1   127.53  3.000
 8N8  S   C   C1   111.81  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
 8N8  CONST_01  C3  S   C   C1     0.00   0.0  0
 8N8  CONST_02  S   C3  C2  C1     0.00   0.0  0
 8N8  CONST_03  S   C   C1  C2     0.00   0.0  0
 8N8  CONST_04  C   S   C3  C2     0.00   0.0  0
 8N8  CONST_05  C   C1  C2  C3     0.00   0.0  0
 8N8  CONST_06  C   S   C3  C4   180.00   0.0  0
 8N8  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 8N8  CONST_08  S   C   C1  BR1  180.00   0.0  0
 8N8  CONST_09  C3  C2  C1  BR1  180.00   0.0  0
 8N8  CONST_10  C   C1  C2  BR   180.00   0.0  0
 8N8  CONST_11  S   C3  C2  BR   180.00   0.0  0
 8N8  CONST_12  H2  C   C1  C2   180.00   0.0  0
 8N8  CONST_13  H1  O1  C4  C3   180.00   0.0  0
 8N8  Var_01    O   C4  C3  C2     0.02  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
 8N8  plan-1  C4   0.020
 8N8  plan-1  BR1  0.020
 8N8  plan-1  C1   0.020
 8N8  plan-1  C2   0.020
 8N8  plan-1  BR   0.020
 8N8  plan-1  C3   0.020
 8N8  plan-1  S    0.020
 8N8  plan-1  C    0.020
 8N8  plan-1  H2   0.020
 8N8  plan-2  C4   0.020
 8N8  plan-2  C3   0.020
 8N8  plan-2  O1   0.020
 8N8  plan-2  O    0.020
 8N8  plan-2  H1   0.020

