# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 12:02:56 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  11  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 OK
;

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   0.303   2.8803   0.0761   0.0530
 8N8  BR1  BR  BR     0  -0.027  -2.6527   0.4087  -0.0320
 8N8  C1   C   CR5    0   0.070  -0.8484   0.9098  -0.0089
 8N8  C2   C   CR5    0  -0.025   0.2356  -0.0143   0.0222
 8N8  BR   BR  BR     0  -0.033  -0.0160  -1.8612   0.0419
 8N8  C3   C   CR5    0  -0.143   1.4542   0.5962   0.0306
 8N8  O1   O   OC    -1  -0.704   3.7305   0.9769   0.0490
 8N8  O    O   O      0  -0.581   3.0155  -1.1520   0.0894
 8N8  S    S   S2     0   0.259   1.2757   2.3008   0.0008
 8N8  C    C   CR15   0  -0.460  -0.4305   2.2044  -0.0222
 8N8  H2   H   HCR5   0   0.340  -1.0505   3.0868  -0.0448

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    1.873  0.020  1.873
 8N8  C    C1  aromatic  1.360  0.020  1.360
 8N8  C    S   aromatic  1.709  0.020  1.709
 8N8  C1   C2  aromatic  1.425  0.020  1.425
 8N8  S    C3  aromatic  1.714  0.020  1.714
 8N8  C2   C3  aromatic  1.363  0.020  1.363
 8N8  C2   BR  single    1.864  0.020  1.864
 8N8  C3   C4  single    1.518  0.020  1.518
 8N8  C4   O   deloc     1.236  0.020  1.236
 8N8  C4   O1  deloc     1.239  0.020  1.239
 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   130.36  3.000
 8N8  O1  C4  C3   113.30  3.000
 8N8  O   C4  C3   116.33  3.000
 8N8  C   C1  C2   112.56  3.000
 8N8  C2  C1  BR1  124.04  3.000
 8N8  C   C1  BR1  123.40  3.000
 8N8  C3  C2  BR   124.36  3.000
 8N8  BR  C2  C1   122.70  3.000
 8N8  C3  C2  C1   112.94  3.000
 8N8  S   C3  C2   110.62  3.000
 8N8  C2  C3  C4   133.35  3.000
 8N8  S   C3  C4   116.02  3.000
 8N8  C   S   C3    92.75  3.000
 8N8  H2  C   S    121.87  3.000
 8N8  H2  C   C1   127.02  3.000
 8N8  S   C   C1   111.12  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  Var_01    O   C4  C3  C2    -1.15  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

