# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:23:02 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-biphenyl]-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(ccc1c2ccccc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
#
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
 947  947  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-biphenyl]-4-sulfonamide  ligand  43  27  .  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_947
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
 947  C5   C   C     0   0.790  -0.7809   1.8301   0.2983
 947  C8   C   CR5   0  -0.389  -4.8573  -0.5539  -0.7090
 947  C9   C   CR6   0  -0.198   2.4641   1.7697   0.6180
 947  C10  C   CR6   0   0.042   4.0437  -0.4898   0.4102
 947  C2   C   CR5   0   0.316  -2.8490   0.7448  -0.4166
 947  C11  C   CR6   0   0.109   3.9020   0.3544  -0.7033
 947  C13  C   CR16  0  -0.276   3.1080   1.4874  -0.5788
 947  C12  C   CR15  0   0.031  -4.0914  -0.8839   0.3562
 947  C16  C   CR16  0  -0.272   3.3870  -0.1837   1.6006
 947  C18  C   CR16  0  -0.219   2.5910   0.9427   1.7207
 947  C19  C   CR6   0   0.040   4.8708  -1.7191   0.3634
 947  C21  C   CH2   0  -0.523   4.5054   0.0349  -2.0453
 947  C22  C   CR16  0  -0.292   6.2519  -1.6520   0.1884
 947  C23  C   CR16  0  -0.284   4.2723  -2.9655   0.5374
 947  C24  C   CH3   0  -0.657   3.6710  -0.9912  -2.8102
 947  C25  C   CR16  0  -0.244   7.0172  -2.8093   0.1799
 947  C26  C   CR16  0  -0.242   5.0374  -4.1238   0.5250
 947  C27  C   CR16  0  -0.261   6.4118  -4.0486   0.3444
 947  N3   N   NC1   0  -0.851   0.0756   2.8279  -0.1219
 947  N6   N   NH1   0  -0.743  -1.8341   1.6587  -0.5673
 947  N7   N   N     0  -0.389  -2.9548  -0.1430   0.5113
 947  O14  O   OS    0  -0.620   1.1434   3.4898   2.0964
 947  O15  O   OS    0  -0.641   2.0648   4.2654  -0.1051
 947  O17  O   O     0  -0.438  -0.5972   1.1992   1.3086
 947  S1   S   S     0   1.394   1.4736   3.2247   0.7139
 947  S4   S   S2    0   0.270  -4.1432   0.7569  -1.5797
 947  H1   H   HCR6  0   0.281   2.9936   2.1442  -1.4325
 947  H2   H   HCR5  0   0.295  -4.3196  -1.6699   1.0617
 947  H3   H   HCR6  0   0.267   3.5086  -0.8364   2.4556
 947  H4   H   HCR6  0   0.283   2.0958   1.1640   2.6549
 947  H5   H   HCH2  0   0.251   4.5723   0.9533  -2.6310
 947  H6   H   HCH2  0   0.253   5.5253  -0.3329  -1.9381
 947  H7   H   HCR6  0   0.260   6.7344  -0.6893   0.0724
 947  H8   H   HCR6  0   0.256   3.1996  -3.0305   0.6726
 947  H9   H   HCH3  0   0.230   3.5729  -1.9219  -2.2507
 947  H10  H   HCH3  0   0.229   2.6680  -0.6112  -3.0069
 947  H11  H   HCH3  0   0.237   4.1357  -1.2258  -3.7679
 947  H12  H   HCR6  0   0.259   8.0894  -2.7417   0.0504
 947  H13  H   HCR6  0   0.259   4.5578  -5.0849   0.6573
 947  H14  H   HCR6  0   0.259   7.0102  -4.9503   0.3346
 947  H15  H   HNC1  0   0.448  -0.0399   3.2947  -1.0136
 947  H16  H   HNH1  0   0.440  -1.8842   2.2615  -1.3757
 947  BR2  BR  BR    0   0.038  -6.4516  -1.3186  -1.2569

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
 947  C26  C23  aromatic  1.388  0.020  1.388
 947  C26  C27  aromatic  1.388  0.020  1.388
 947  C23  C19  aromatic  1.394  0.020  1.394
 947  C16  C18  aromatic  1.385  0.020  1.385
 947  C16  C10  aromatic  1.394  0.020  1.394
 947  C27  C25  aromatic  1.389  0.020  1.389
 947  C18  C9   aromatic  1.384  0.020  1.384
 947  C19  C10  single    1.482  0.020  1.482
 947  C19  C22  aromatic  1.394  0.020  1.394
 947  N7   C2   aromatic  1.289  0.020  1.289
 947  N7   C12  aromatic  1.366  0.020  1.366
 947  N6   C2   single    1.374  0.020  1.374
 947  N6   C5   single    1.374  0.020  1.374
 947  C10  C11  aromatic  1.405  0.020  1.405
 947  N3   C5   single    1.381  0.020  1.381
 947  N3   S1   single    1.676  0.020  1.676
 947  C25  C22  aromatic  1.387  0.020  1.387
 947  O15  S1   double    1.450  0.020  1.450
 947  C2   S4   aromatic  1.740  0.020  1.740
 947  C12  C8   aromatic  1.353  0.020  1.353
 947  C9   S1   single    1.763  0.020  1.763
 947  C9   C13  aromatic  1.388  0.020  1.388
 947  C5   O17  double    1.205  0.020  1.205
 947  S1   O14  double    1.446  0.020  1.446
 947  C11  C13  aromatic  1.389  0.020  1.389
 947  C11  C21  single    1.506  0.020  1.506
 947  C8   S4   aromatic  1.728  0.020  1.728
 947  C8   BR2  single    1.851  0.020  1.851
 947  C21  C24  single    1.528  0.020  1.528
 947  C13  H1   single    0.930  0.020  1.080
 947  C12  H2   single    0.930  0.020  1.080
 947  C16  H3   single    0.930  0.020  1.080
 947  C18  H4   single    0.930  0.020  1.080
 947  C21  H5   single    0.970  0.020  1.090
 947  C21  H6   single    0.970  0.020  1.090
 947  C22  H7   single    0.930  0.020  1.080
 947  C23  H8   single    0.930  0.020  1.080
 947  C24  H9   single    0.970  0.020  1.090
 947  C24  H10  single    0.970  0.020  1.090
 947  C24  H11  single    0.970  0.020  1.090
 947  C25  H12  single    0.930  0.020  1.080
 947  C26  H13  single    0.930  0.020  1.080
 947  C27  H14  single    0.930  0.020  1.080
 947  N3   H15  single    0.860  0.020  1.020
 947  N6   H16  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
 947  O17  C5   N6   125.43  3.000
 947  O17  C5   N3   122.60  3.000
 947  N6   C5   N3   111.96  3.000
 947  BR2  C8   S4   121.34  3.000
 947  BR2  C8   C12  128.31  3.000
 947  S4   C8   C12  110.35  3.000
 947  S1   C9   C18  120.09  3.000
 947  S1   C9   C13  118.39  3.000
 947  C18  C9   C13  121.53  3.000
 947  C19  C10  C16  118.17  3.000
 947  C19  C10  C11  121.98  3.000
 947  C16  C10  C11  119.85  3.000
 947  S4   C2   N7   115.16  3.000
 947  S4   C2   N6   118.13  3.000
 947  N7   C2   N6   126.71  3.000
 947  C21  C11  C13  118.82  3.000
 947  C21  C11  C10  122.59  3.000
 947  C13  C11  C10  118.48  3.000
 947  H1   C13  C11  118.96  3.000
 947  H1   C13  C9   120.48  3.000
 947  C11  C13  C9   120.55  3.000
 947  H2   C12  N7   119.76  3.000
 947  H2   C12  C8   124.88  3.000
 947  N7   C12  C8   115.36  3.000
 947  H3   C16  C18  119.12  3.000
 947  H3   C16  C10  119.30  3.000
 947  C18  C16  C10  121.58  3.000
 947  H4   C18  C16  120.35  3.000
 947  H4   C18  C9   121.64  3.000
 947  C16  C18  C9   118.01  3.000
 947  C23  C19  C22  118.96  3.000
 947  C22  C19  C10  121.13  3.000
 947  C23  C19  C10  119.88  3.000
 947  H6   C21  H5   106.23  3.000
 947  H6   C21  C24  109.50  3.000
 947  H5   C21  C24  109.26  3.000
 947  H6   C21  C11  111.05  3.000
 947  H5   C21  C11  108.93  3.000
 947  C24  C21  C11  111.71  3.000
 947  H7   C22  C25  119.68  3.000
 947  H7   C22  C19  119.84  3.000
 947  C25  C22  C19  120.47  3.000
 947  H8   C23  C26  119.79  3.000
 947  H8   C23  C19  119.64  3.000
 947  C26  C23  C19  120.56  3.000
 947  H11  C24  H10  107.98  3.000
 947  H11  C24  H9   107.79  3.000
 947  H10  C24  H9   107.89  3.000
 947  H11  C24  C21  110.59  3.000
 947  H10  C24  C21  111.02  3.000
 947  H9   C24  C21  111.44  3.000
 947  H12  C25  C27  120.12  3.000
 947  H12  C25  C22  119.67  3.000
 947  C27  C25  C22  120.21  3.000
 947  H13  C26  C27  120.18  3.000
 947  H13  C26  C23  119.72  3.000
 947  C27  C26  C23  120.11  3.000
 947  H14  C27  C26  120.23  3.000
 947  H14  C27  C25  120.08  3.000
 947  C26  C27  C25  119.68  3.000
 947  H15  N3   S1   115.14  3.000
 947  H15  N3   C5   122.01  3.000
 947  S1   N3   C5   122.46  3.000
 947  H16  N6   C2   116.63  3.000
 947  H16  N6   C5   117.90  3.000
 947  C2   N6   C5   125.46  3.000
 947  C12  N7   C2   111.12  3.000
 947  O15  S1   O14  120.10  3.000
 947  O14  S1   N3   109.25  3.000
 947  O15  S1   N3   103.19  3.000
 947  O14  S1   C9   109.37  3.000
 947  O15  S1   C9   109.42  3.000
 947  N3   S1   C9   104.25  3.000
 947  C2   S4   C8    88.01  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
 947  CONST_01  C2   N7   C12  C8     0.00   0.0  0
 947  CONST_02  N7   C2   S4   C8     0.00   0.0  0
 947  CONST_03  C10  C16  C18  C9     0.00   0.0  0
 947  CONST_04  C10  C11  C13  C9     0.00   0.0  0
 947  CONST_05  C26  C23  C19  C10  180.00   0.0  0
 947  CONST_06  C25  C22  C19  C10  180.00   0.0  0
 947  CONST_07  C12  C8   S4   C2     0.00   0.0  0
 947  CONST_08  C18  C16  C10  C11    0.00   0.0  0
 947  CONST_11  C18  C9   C13  C11    0.00   0.0  0
 947  CONST_12  C16  C18  C9   C13    0.00   0.0  0
 947  CONST_13  C16  C10  C11  C13    0.00   0.0  0
 947  CONST_14  C19  C10  C11  C13  180.00   0.0  0
 947  CONST_15  S4   C2   N7   C12    0.00   0.0  0
 947  CONST_18  C19  C10  C16  C18  180.00   0.0  0
 947  CONST_19  C27  C26  C23  C19    0.00   0.0  0
 947  CONST_20  C27  C25  C22  C19    0.00   0.0  0
 947  CONST_21  C26  C23  C19  C22    0.00   0.0  0
 947  CONST_22  C26  C27  C25  C22    0.00   0.0  0
 947  CONST_23  C25  C27  C26  C23    0.00   0.0  0
 947  CONST_24  C25  C22  C19  C23    0.00   0.0  0
 947  CONST_25  S4   C8   C12  N7     0.00   0.0  0
 947  CONST_26  N6   C2   S4   C8   180.00   0.0  0
 947  CONST_27  C21  C11  C13  C9   180.00   0.0  0
 947  CONST_28  BR2  C8   S4   C2   180.00   0.0  0
 947  CONST_29  S1   C9   C13  C11  180.00   0.0  0
 947  CONST_30  N6   C2   N7   C12  180.00   0.0  0
 947  CONST_31  S1   C9   C18  C16  180.00   0.0  0
 947  CONST_32  C21  C11  C10  C16  180.00   0.0  0
 947  CONST_33  C21  C11  C10  C19    0.00   0.0  0
 947  CONST_34  BR2  C8   C12  N7   180.00   0.0  0
 947  CONST_35  H3   C16  C18  C9   180.00   0.0  0
 947  CONST_36  H4   C18  C16  C10  180.00   0.0  0
 947  CONST_37  H8   C23  C19  C10    0.00   0.0  0
 947  CONST_38  H7   C22  C19  C10    0.00   0.0  0
 947  CONST_39  H1   C13  C11  C10  180.00   0.0  0
 947  CONST_40  H2   C12  N7   C2   180.00   0.0  0
 947  CONST_41  H13  C26  C23  C19  180.00   0.0  0
 947  CONST_42  H12  C25  C22  C19  180.00   0.0  0
 947  CONST_43  H14  C27  C25  C22  180.00   0.0  0
 947  CONST_44  N7   C2   N6   C5     0.00   0.0  0
 947  CONST_45  S4   C2   N6   C5   180.00   0.0  0
 947  CONST_46  H16  N6   C2   N7   180.00   0.0  0
 947  CONST_47  O17  C5   N6   C2     0.00   0.0  0
 947  CONST_48  N3   C5   N6   C2   180.00   0.0  0
 947  CONST_49  S1   N3   C5   O17    0.00   0.0  0
 947  CONST_50  S1   N3   C5   N6   180.00   0.0  0
 947  CONST_51  H15  N3   C5   O17  180.00   0.0  0
 947  Var_01    C24  C21  C11  C10   78.89  30.0  2
 947  Var_02    N3   S1   C9   C13   75.87  30.0  2
 947  Var_03    C9   S1   N3   C5    63.61  30.0  3
 947  Var_04    H9   C24  C21  C11  -58.84  30.0  3

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
 947  plan-1  C8   0.020
 947  plan-1  C2   0.020
 947  plan-1  C12  0.020
 947  plan-1  N6   0.020
 947  plan-1  N7   0.020
 947  plan-1  S4   0.020
 947  plan-1  H2   0.020
 947  plan-1  BR2  0.020
 947  plan-2  C9   0.020
 947  plan-2  C10  0.020
 947  plan-2  C11  0.020
 947  plan-2  C13  0.020
 947  plan-2  C16  0.020
 947  plan-2  C18  0.020
 947  plan-2  C19  0.020
 947  plan-2  C21  0.020
 947  plan-2  S1   0.020
 947  plan-2  H1   0.020
 947  plan-2  H3   0.020
 947  plan-2  H4   0.020
 947  plan-3  C10  0.020
 947  plan-3  C19  0.020
 947  plan-3  C22  0.020
 947  plan-3  C23  0.020
 947  plan-3  C25  0.020
 947  plan-3  C26  0.020
 947  plan-3  C27  0.020
 947  plan-3  H7   0.020
 947  plan-3  H8   0.020
 947  plan-3  H12  0.020
 947  plan-3  H13  0.020
 947  plan-3  H14  0.020
 947  plan-4  C5   0.020
 947  plan-4  C2   0.020
 947  plan-4  N3   0.020
 947  plan-4  N6   0.020
 947  plan-4  O17  0.020
 947  plan-4  S1   0.020
 947  plan-4  H15  0.020
 947  plan-4  H16  0.020

