# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:07:09 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
#
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
 95P  95P  4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide  ligand  24  20  .  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_95P
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
 95P  C5    C   CR5   0   0.315  -2.8934  -0.7514   0.2784
 95P  C7    C   CR5   0  -0.256   3.4868   0.9357  -0.9642
 95P  C9    C   C     0   0.798  -0.6703  -1.6465  -0.1717
 95P  C10   C   CR5   0   0.034   3.9094   0.5267   0.2698
 95P  C2    C   CR5   0  -0.449   2.5550  -1.2160  -0.3353
 95P  C4    C   CR15  0  -0.113   3.3749  -0.7288   0.6369
 95P  C14   C   CR15  0   0.032  -4.2392   0.6322  -0.7539
 95P  C13   C   CR5   0  -0.389  -5.0320   0.3560   0.3069
 95P  N11   N   NH1   0  -0.742  -1.8019  -1.5274   0.5920
 95P  N12   N   N     0  -0.387  -3.0292  -0.0005  -0.7596
 95P  N6    N   NC1   0  -0.844   0.2715  -2.4737   0.4139
 95P  O15   O   OS    0  -0.611   1.5471  -3.1740  -1.6660
 95P  O16   O   OS    0  -0.621   2.4384  -3.6087   0.6542
 95P  O17   O   O     0  -0.440  -0.4788  -1.1068  -1.2328
 95P  S1    S   S     0   1.407   1.7522  -2.7639  -0.2975
 95P  S3    S   S2    0   0.418   2.4216  -0.1837  -1.6985
 95P  S8    S   S2    0   0.274  -4.2462  -0.7547   1.3716
 95P  BR2   BR  BR    0   0.040  -6.7247   1.0078   0.6751
 95P  CL18  CL  CL    0  -0.021   3.9006   2.3755  -1.7521
 95P  H1    H   HCR5  0   0.325   3.5982  -1.2347   1.5650
 95P  H2    H   HCR5  0   0.295  -4.5003   1.2979  -1.5639
 95P  H3    H   HNH1  0   0.442  -1.8497  -2.0532   1.4526
 95P  H4    H   HNC1  0   0.454   0.1715  -2.8209   1.3615
 95P  BR1   BR  BR    0   0.038   5.0683   1.5093   1.3391

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
 95P  O15  S1    double    1.443  0.020  1.443
 95P  N6   S1    single    1.668  0.020  1.668
 95P  N6   C9    single    1.384  0.020  1.384
 95P  N11  C9    single    1.370  0.020  1.370
 95P  N11  C5    single    1.375  0.020  1.375
 95P  S1   O16   double    1.446  0.020  1.446
 95P  S1   C2    single    1.744  0.020  1.744
 95P  N12  C5    aromatic  1.288  0.020  1.288
 95P  N12  C14   aromatic  1.365  0.020  1.365
 95P  C9   O17   double    1.206  0.020  1.206
 95P  S3   C2    aromatic  1.715  0.020  1.715
 95P  S3   C7    aromatic  1.711  0.020  1.711
 95P  C5   S8    aromatic  1.739  0.020  1.739
 95P  C14  C13   aromatic  1.353  0.020  1.353
 95P  C2   C4    aromatic  1.362  0.020  1.362
 95P  C7   CL18  single    1.693  0.020  1.693
 95P  C7   C10   aromatic  1.367  0.020  1.367
 95P  C13  S8    aromatic  1.728  0.020  1.728
 95P  C13  BR2   single    1.851  0.020  1.851
 95P  C4   C10   aromatic  1.413  0.020  1.413
 95P  C10  BR1   single    1.858  0.020  1.858
 95P  C4   H1    single    0.930  0.020  1.080
 95P  C14  H2    single    0.930  0.020  1.080
 95P  N11  H3    single    0.860  0.020  1.020
 95P  N6   H4    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
 95P  S8    C5   N12  115.18  3.000
 95P  S8    C5   N11  118.22  3.000
 95P  N12   C5   N11  126.60  3.000
 95P  CL18  C7   S3   120.60  3.000
 95P  CL18  C7   C10  126.81  3.000
 95P  S3    C7   C10  112.59  3.000
 95P  O17   C9   N6   122.14  3.000
 95P  O17   C9   N11  125.64  3.000
 95P  N6    C9   N11  112.23  3.000
 95P  BR1   C10  C4   123.80  3.000
 95P  BR1   C10  C7   123.65  3.000
 95P  C4    C10  C7   112.54  3.000
 95P  S3    C2   S1   121.04  3.000
 95P  S3    C2   C4   113.51  3.000
 95P  S1    C2   C4   125.39  3.000
 95P  H1    C4   C2   124.76  3.000
 95P  H1    C4   C10  124.13  3.000
 95P  C2    C4   C10  111.11  3.000
 95P  H2    C14  N12  119.78  3.000
 95P  H2    C14  C13  124.89  3.000
 95P  N12   C14  C13  115.33  3.000
 95P  BR2   C13  S8   121.32  3.000
 95P  BR2   C13  C14  128.32  3.000
 95P  S8    C13  C14  110.36  3.000
 95P  H3    N11  C9   117.96  3.000
 95P  H3    N11  C5   116.78  3.000
 95P  C9    N11  C5   125.26  3.000
 95P  C14   N12  C5   111.11  3.000
 95P  H4    N6   S1   115.24  3.000
 95P  H4    N6   C9   122.21  3.000
 95P  S1    N6   C9   121.85  3.000
 95P  O16   S1   O15  121.71  3.000
 95P  O16   S1   N6   104.02  3.000
 95P  O15   S1   N6   109.13  3.000
 95P  O16   S1   C2   108.32  3.000
 95P  N6    S1   C2   105.27  3.000
 95P  O15   S1   C2   107.28  3.000
 95P  C2    S3   C7    90.25  3.000
 95P  C13   S8   C5    88.00  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
 95P  CONST_01  C13   C14  N12  C5      0.00   0.0  0
 95P  CONST_02  C14   C13  S8   C5      0.00   0.0  0
 95P  CONST_03  C4    C2   S3   C7      0.00   0.0  0
 95P  CONST_04  C2    C4   C10  C7      0.00   0.0  0
 95P  CONST_05  C2    S3   C7   C10     0.00   0.0  0
 95P  CONST_06  S3    C2   C4   C10     0.00   0.0  0
 95P  CONST_07  S3    C7   C10  C4      0.00   0.0  0
 95P  CONST_08  S8    C5   N12  C14     0.00   0.0  0
 95P  CONST_09  N12   C5   S8   C13     0.00   0.0  0
 95P  CONST_10  S8    C13  C14  N12     0.00   0.0  0
 95P  CONST_11  BR2   C13  S8   C5    180.00   0.0  0
 95P  CONST_12  S1    C2   S3   C7    180.00   0.0  0
 95P  CONST_13  S1    C2   C4   C10   180.00   0.0  0
 95P  CONST_14  CL18  C7   S3   C2    180.00   0.0  0
 95P  CONST_15  BR1   C10  C4   C2    180.00   0.0  0
 95P  CONST_16  CL18  C7   C10  C4    180.00   0.0  0
 95P  CONST_17  N11   C5   N12  C14   180.00   0.0  0
 95P  CONST_18  N11   C5   S8   C13   180.00   0.0  0
 95P  CONST_19  BR2   C13  C14  N12   180.00   0.0  0
 95P  CONST_20  BR1   C10  C7   S3    180.00   0.0  0
 95P  CONST_21  H2    C14  N12  C5    180.00   0.0  0
 95P  CONST_22  H1    C4   C10  C7    180.00   0.0  0
 95P  CONST_23  N12   C5   N11  C9      0.00   0.0  0
 95P  CONST_24  S8    C5   N11  C9    180.00   0.0  0
 95P  CONST_25  H3    N11  C5   N12   180.00   0.0  0
 95P  CONST_26  O17   C9   N11  C5      0.00   0.0  0
 95P  CONST_27  N6    C9   N11  C5    180.00   0.0  0
 95P  CONST_28  S1    N6   C9   O17     0.00   0.0  0
 95P  CONST_29  S1    N6   C9   N11   180.00   0.0  0
 95P  CONST_30  H4    N6   C9   O17   180.00   0.0  0
 95P  Var_01    O15   S1   C2   C4   -152.75  30.0  2
 95P  Var_02    C2    S1   N6   C9     63.51  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
 95P  plan-1  C5    0.020
 95P  plan-1  C14   0.020
 95P  plan-1  C13   0.020
 95P  plan-1  N11   0.020
 95P  plan-1  N12   0.020
 95P  plan-1  S8    0.020
 95P  plan-1  BR2   0.020
 95P  plan-1  H2    0.020
 95P  plan-2  C7    0.020
 95P  plan-2  C10   0.020
 95P  plan-2  C2    0.020
 95P  plan-2  C4    0.020
 95P  plan-2  S1    0.020
 95P  plan-2  S3    0.020
 95P  plan-2  CL18  0.020
 95P  plan-2  H1    0.020
 95P  plan-2  BR1   0.020
 95P  plan-3  C5    0.020
 95P  plan-3  C9    0.020
 95P  plan-3  N11   0.020
 95P  plan-3  N6    0.020
 95P  plan-3  O17   0.020
 95P  plan-3  S1    0.020
 95P  plan-3  H3    0.020
 95P  plan-3  H4    0.020

