# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:53:34 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34
#
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
 8XY  8XY  6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide  ligand  33  22  .  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_8XY
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
 8XY  C4   C   CR16  0  -0.305  -3.1443  -1.6943  -0.9459
 8XY  C5   C   CR56  0   0.231  -1.9174  -1.2413  -0.4467
 8XY  C6   C   CR15  0  -0.204  -0.6173  -1.8091  -0.6009
 8XY  C7   C   CR5   0  -0.337   0.3481  -1.0846   0.0162
 8XY  C10  C   CR16  0  -0.243  -3.0439   0.6589   0.6109
 8XY  C15  C   CR16  0  -0.325   4.7227  -1.5986   0.8583
 8XY  C17  C   CR16  0  -0.312   6.8716  -0.5080   0.5048
 8XY  C21  C   CR15  0  -0.021   5.5606   2.5725  -0.8075
 8XY  C22  C   CR15  0  -0.419   4.3949   1.8951  -0.5906
 8XY  C2   C   CR6   0  -0.126  -4.2316   0.1776   0.0997
 8XY  C3   C   CR16  0  -0.226  -4.2955  -0.9892  -0.6748
 8XY  S8   S   S2    0   0.251  -0.2864   0.3119   0.8434
 8XY  C9   C   CR56  0  -0.214  -1.8908  -0.0661   0.3230
 8XY  C11  C   C     0   0.548   1.7864  -1.4376   0.0035
 8XY  O12  O   O     0  -0.448   2.1440  -2.5635  -0.2889
 8XY  N13  N   NH1   0  -0.769   2.6320  -0.4268   0.3253
 8XY  C14  C   CR6   0   0.295   4.0332  -0.4996   0.3769
 8XY  C16  C   CR16  0  -0.284   6.1251  -1.5948   0.9115
 8XY  C18  C   CR56  0   0.353   6.1693   0.5994   0.0315
 8XY  N19  N   NR15  0  -0.679   6.6200   1.7984  -0.4361
 8XY  C23  C   CR56  0  -0.014   4.7608   0.6237  -0.0497
 8XY  H1   H   HCR6  0   0.275  -3.1895  -2.5954  -1.5434
 8XY  H2   H   HCR5  0   0.283  -0.4184  -2.7119  -1.1607
 8XY  H3   H   HCR6  0   0.296  -3.0019   1.5608   1.2067
 8XY  H4   H   HCR6  0   0.262   4.1906  -2.4677   1.2142
 8XY  H5   H   HCR6  0   0.262   7.9526  -0.5154   0.5535
 8XY  H6   H   HCR5  0   0.285   5.7177   3.5603  -1.2093
 8XY  H7   H   HCR5  0   0.248   3.4058   2.2697  -0.8013
 8XY  H8   H   HCR6  0   0.286  -5.2430  -1.3386  -1.0612
 8XY  H9   H   HNH1  0   0.410   2.2530   0.5077   0.3658
 8XY  H10  H   HCR6  0   0.255   6.6287  -2.4733   1.2928
 8XY  H11  H   HNR5  0   0.413   7.5857   2.0732  -0.5043
 8XY  BR1  BR  BR    0  -0.028  -5.8261   1.1219   0.4485

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
 8XY  BR1  C2   single    1.886  0.020  1.886
 8XY  C10  C2   aromatic  1.380  0.020  1.380
 8XY  C10  C9   aromatic  1.392  0.020  1.392
 8XY  C2   C3   aromatic  1.402  0.020  1.402
 8XY  C9   S8   aromatic  1.728  0.020  1.728
 8XY  C9   C5   aromatic  1.405  0.020  1.405
 8XY  C3   C4   aromatic  1.377  0.020  1.377
 8XY  S8   C7   aromatic  1.743  0.020  1.743
 8XY  C5   C4   aromatic  1.400  0.020  1.400
 8XY  C5   C6   aromatic  1.427  0.020  1.427
 8XY  C7   C6   aromatic  1.356  0.020  1.356
 8XY  C7   C11  single    1.481  0.020  1.481
 8XY  O12  C11  double    1.217  0.020  1.217
 8XY  C11  N13  single    1.357  0.020  1.357
 8XY  N13  C14  single    1.404  0.020  1.404
 8XY  C15  C14  aromatic  1.384  0.020  1.384
 8XY  C15  C16  aromatic  1.403  0.020  1.403
 8XY  C14  C23  aromatic  1.405  0.020  1.405
 8XY  C16  C17  aromatic  1.380  0.020  1.380
 8XY  C23  C18  aromatic  1.411  0.020  1.411
 8XY  C23  C22  aromatic  1.429  0.020  1.429
 8XY  C17  C18  aromatic  1.394  0.020  1.394
 8XY  C18  N19  aromatic  1.364  0.020  1.364
 8XY  C22  C21  aromatic  1.366  0.020  1.366
 8XY  N19  C21  aromatic  1.364  0.020  1.364
 8XY  C4   H1   single    0.930  0.020  1.080
 8XY  C6   H2   single    0.930  0.020  1.080
 8XY  C10  H3   single    0.930  0.020  1.080
 8XY  C15  H4   single    0.930  0.020  1.080
 8XY  C17  H5   single    0.930  0.020  1.080
 8XY  C21  H6   single    0.930  0.020  1.080
 8XY  C22  H7   single    0.930  0.020  1.080
 8XY  C3   H8   single    0.930  0.020  1.080
 8XY  N13  H9   single    0.860  0.020  1.020
 8XY  C16  H10  single    0.930  0.020  1.080
 8XY  N19  H11  single    0.860  0.020  1.020

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
 8XY  H1   C4   C3   120.01  3.000
 8XY  H1   C4   C5   120.20  3.000
 8XY  C3   C4   C5   119.80  3.000
 8XY  C9   C5   C6   112.01  3.000
 8XY  C6   C5   C4   129.14  3.000
 8XY  C9   C5   C4   118.85  3.000
 8XY  H2   C6   C7   123.45  3.000
 8XY  H2   C6   C5   123.78  3.000
 8XY  C7   C6   C5   112.77  3.000
 8XY  C11  C7   S8   123.27  3.000
 8XY  C11  C7   C6   124.08  3.000
 8XY  S8   C7   C6   112.65  3.000
 8XY  H3   C10  C9   121.06  3.000
 8XY  H3   C10  C2   121.90  3.000
 8XY  C9   C10  C2   117.05  3.000
 8XY  H4   C15  C16  118.84  3.000
 8XY  H4   C15  C14  120.56  3.000
 8XY  C16  C15  C14  120.60  3.000
 8XY  H5   C17  C18  121.60  3.000
 8XY  H5   C17  C16  121.45  3.000
 8XY  C18  C17  C16  116.95  3.000
 8XY  H6   C21  N19  120.56  3.000
 8XY  H6   C21  C22  129.66  3.000
 8XY  N19  C21  C22  109.78  3.000
 8XY  H7   C22  C23  128.15  3.000
 8XY  H7   C22  C21  125.42  3.000
 8XY  C23  C22  C21  106.43  3.000
 8XY  C3   C2   BR1  118.71  3.000
 8XY  C3   C2   C10  122.30  3.000
 8XY  BR1  C2   C10  118.99  3.000
 8XY  H8   C3   C2   120.42  3.000
 8XY  H8   C3   C4   119.79  3.000
 8XY  C2   C3   C4   119.79  3.000
 8XY  C9   S8   C7    91.13  3.000
 8XY  S8   C9   C10  126.35  3.000
 8XY  S8   C9   C5   111.43  3.000
 8XY  C10  C9   C5   122.22  3.000
 8XY  N13  C11  O12  124.28  3.000
 8XY  N13  C11  C7   115.20  3.000
 8XY  O12  C11  C7   120.52  3.000
 8XY  H9   N13  C14  114.92  3.000
 8XY  H9   N13  C11  117.73  3.000
 8XY  C14  N13  C11  126.31  3.000
 8XY  C23  C14  N13  117.67  3.000
 8XY  C23  C14  C15  118.85  3.000
 8XY  N13  C14  C15  123.45  3.000
 8XY  H10  C16  C17  119.44  3.000
 8XY  H10  C16  C15  118.44  3.000
 8XY  C17  C16  C15  122.11  3.000
 8XY  C23  C18  N19  107.16  3.000
 8XY  N19  C18  C17  130.42  3.000
 8XY  C23  C18  C17  122.41  3.000
 8XY  H11  N19  C18  125.49  3.000
 8XY  H11  N19  C21  124.90  3.000
 8XY  C18  N19  C21  109.62  3.000
 8XY  C18  C23  C14  119.07  3.000
 8XY  C18  C23  C22  107.01  3.000
 8XY  C14  C23  C22  133.92  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
 8XY  CONST_01  C10  C2   C3   C4     0.00   0.0  0
 8XY  CONST_02  C10  C9   C5   C4     0.00   0.0  0
 8XY  CONST_03  S8   C9   C5   C4   180.00   0.0  0
 8XY  CONST_04  C7   C6   C5   C4   180.00   0.0  0
 8XY  CONST_05  C2   C10  C9   C5     0.00   0.0  0
 8XY  CONST_06  C7   S8   C9   C5     0.00   0.0  0
 8XY  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 8XY  CONST_08  S8   C7   C6   C5     0.00   0.0  0
 8XY  CONST_09  C10  C9   C5   C6   180.00   0.0  0
 8XY  CONST_10  S8   C9   C5   C6     0.00   0.0  0
 8XY  CONST_11  C3   C4   C5   C6   180.00   0.0  0
 8XY  CONST_12  C9   S8   C7   C6     0.00   0.0  0
 8XY  CONST_13  C10  C9   S8   C7   180.00   0.0  0
 8XY  CONST_14  C9   C5   C6   C7     0.00   0.0  0
 8XY  CONST_15  C18  C23  C14  C15    0.00   0.0  0
 8XY  CONST_16  C22  C23  C14  C15  180.00   0.0  0
 8XY  CONST_17  C18  C17  C16  C15    0.00   0.0  0
 8XY  CONST_18  C14  C15  C16  C17    0.00   0.0  0
 8XY  CONST_19  C14  C23  C18  C17    0.00   0.0  0
 8XY  CONST_20  C22  C23  C18  C17  180.00   0.0  0
 8XY  CONST_21  C21  N19  C18  C17  180.00   0.0  0
 8XY  CONST_22  C14  C23  C22  C21  180.00   0.0  0
 8XY  CONST_23  C18  C23  C22  C21    0.00   0.0  0
 8XY  CONST_24  C23  C18  N19  C21    0.00   0.0  0
 8XY  CONST_25  N19  C18  C23  C22    0.00   0.0  0
 8XY  CONST_26  C18  N19  C21  C22    0.00   0.0  0
 8XY  CONST_27  S8   C9   C10  C2   180.00   0.0  0
 8XY  CONST_28  C9   C10  C2   C3     0.00   0.0  0
 8XY  CONST_29  C9   C5   C4   C3     0.00   0.0  0
 8XY  CONST_30  N19  C18  C23  C14  180.00   0.0  0
 8XY  CONST_31  C23  C14  C15  C16    0.00   0.0  0
 8XY  CONST_32  C23  C18  C17  C16    0.00   0.0  0
 8XY  CONST_33  N19  C18  C17  C16  180.00   0.0  0
 8XY  CONST_34  C23  C22  C21  N19    0.00   0.0  0
 8XY  CONST_35  BR1  C2   C3   C4   180.00   0.0  0
 8XY  CONST_36  C11  C7   C6   C5   180.00   0.0  0
 8XY  CONST_37  N13  C14  C23  C22    0.00   0.0  0
 8XY  CONST_38  C9   C10  C2   BR1  180.00   0.0  0
 8XY  CONST_39  C11  C7   S8   C9   180.00   0.0  0
 8XY  CONST_40  C16  C15  C14  N13  180.00   0.0  0
 8XY  CONST_41  C18  C23  C14  N13  180.00   0.0  0
 8XY  CONST_42  H2   C6   C5   C4     0.00   0.0  0
 8XY  CONST_43  H3   C10  C9   C5   180.00   0.0  0
 8XY  CONST_44  H8   C3   C4   C5   180.00   0.0  0
 8XY  CONST_45  H1   C4   C5   C6     0.00   0.0  0
 8XY  CONST_46  H5   C17  C16  C15  180.00   0.0  0
 8XY  CONST_47  H4   C15  C16  C17  180.00   0.0  0
 8XY  CONST_48  H11  N19  C18  C17    0.00   0.0  0
 8XY  CONST_49  H10  C16  C15  C14  180.00   0.0  0
 8XY  CONST_50  H7   C22  C23  C14    0.00   0.0  0
 8XY  CONST_51  H6   C21  N19  C18  180.00   0.0  0
 8XY  CONST_52  C14  N13  C11  C7   180.00   0.0  0
 8XY  CONST_56  C14  N13  C11  O12    0.00   0.0  0
 8XY  Var_01    O12  C11  C7   C6   -17.84  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
 8XY  plan-1  C4   0.020
 8XY  plan-1  C5   0.020
 8XY  plan-1  C6   0.020
 8XY  plan-1  C7   0.020
 8XY  plan-1  C10  0.020
 8XY  plan-1  C2   0.020
 8XY  plan-1  C3   0.020
 8XY  plan-1  S8   0.020
 8XY  plan-1  C9   0.020
 8XY  plan-1  C11  0.020
 8XY  plan-1  H1   0.020
 8XY  plan-1  H2   0.020
 8XY  plan-1  H3   0.020
 8XY  plan-1  H8   0.020
 8XY  plan-1  BR1  0.020
 8XY  plan-2  C15  0.020
 8XY  plan-2  C17  0.020
 8XY  plan-2  C21  0.020
 8XY  plan-2  C22  0.020
 8XY  plan-2  N13  0.020
 8XY  plan-2  C14  0.020
 8XY  plan-2  C16  0.020
 8XY  plan-2  C18  0.020
 8XY  plan-2  N19  0.020
 8XY  plan-2  C23  0.020
 8XY  plan-2  H4   0.020
 8XY  plan-2  H5   0.020
 8XY  plan-2  H6   0.020
 8XY  plan-2  H7   0.020
 8XY  plan-2  H10  0.020
 8XY  plan-2  H11  0.020
 8XY  plan-3  C7   0.020
 8XY  plan-3  C11  0.020
 8XY  plan-3  O12  0.020
 8XY  plan-3  N13  0.020
 8XY  plan-3  C14  0.020
 8XY  plan-3  H9   0.020

