# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:08:34 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1sc(cc1)[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
 95M  95M  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide  ligand  36  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_95M
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
 95M  C6    C   C     0   0.787  -0.1608   1.4969   0.2880
 95M  C10   C   CR5   0  -0.388  -4.7262   0.0632  -0.2465
 95M  C3    C   CR5   0   0.312  -2.4794   0.9304  -0.2045
 95M  C2    C   CR5   0  -0.465   3.0490   0.9417  -0.1405
 95M  C11   C   CR5   0  -0.140   3.8744  -1.3311  -0.5598
 95M  C14   C   CR15  0  -0.214   4.1449  -0.4658  -1.5886
 95M  C13   C   CR15  0   0.029  -3.7764  -0.7826   0.2160
 95M  C12   C   CR15  0  -0.122   3.6761   0.8423  -1.3520
 95M  C19   C   CH2   0  -0.486   4.2600  -2.7699  -0.4527
 95M  C20   C   CH1   0  -0.231   5.7624  -2.9780  -0.2041
 95M  C21   C   CH3   0  -0.658   6.2096  -2.3580   1.1135
 95M  C22   C   CH3   0  -0.655   6.0856  -4.4672  -0.2452
 95M  N4    N   NC1   0  -0.841   0.7834   2.4471  -0.0473
 95M  N8    N   NH1   0  -0.743  -1.3666   1.7285  -0.3281
 95M  N9    N   N     0  -0.385  -2.5064  -0.2825   0.2301
 95M  O15   O   OS    0  -0.623   2.3163   2.2427   1.9617
 95M  O16   O   OS    0  -0.634   2.9847   3.5300  -0.1009
 95M  O17   O   O     0  -0.441   0.0745   0.5837   1.0387
 95M  S1    S   S     0   1.396   2.3576   2.3838   0.5243
 95M  S5    S   S2    0   0.273  -4.0222   1.5808  -0.6747
 95M  S7    S   S2    0   0.326   3.0308  -0.5484   0.7081
 95M  H1    H   HCR5  0   0.275   4.6701  -0.7625  -2.4857
 95M  H2    H   HCR5  0   0.295  -3.9607  -1.7931   0.5513
 95M  H3    H   HCR5  0   0.296   3.7982   1.6662  -2.0404
 95M  H4    H   HCH2  0   0.250   3.6914  -3.2572   0.3444
 95M  H5    H   HCH2  0   0.269   3.9775  -3.2696  -1.3827
 95M  H6    H   HCH1  0   0.230   6.3047  -2.4874  -1.0197
 95M  H7    H   HCH3  0   0.234   7.2747  -2.5272   1.2777
 95M  H8    H   HCH3  0   0.231   6.0433  -1.2803   1.1386
 95M  H9    H   HCH3  0   0.217   5.6694  -2.7984   1.9553
 95M  H10   H   HCH3  0   0.228   5.8018  -4.9124  -1.2004
 95M  H11   H   HCH3  0   0.232   7.1533  -4.6384  -0.1020
 95M  H12   H   HCH3  0   0.218   5.5558  -5.0045   0.5448
 95M  H13   H   HNC1  0   0.448   0.6307   3.1053  -0.8026
 95M  H14   H   HNH1  0   0.440  -1.4715   2.5783  -0.8637
 95M  BR18  BR  BR    0   0.039  -6.5398  -0.2480  -0.4483

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
 95M  C21  C20   single    1.523  0.020  1.523
 95M  N9   C13   aromatic  1.365  0.020  1.365
 95M  N9   C3    aromatic  1.289  0.020  1.289
 95M  C14  C12   aromatic  1.410  0.020  1.410
 95M  C14  C11   aromatic  1.371  0.020  1.371
 95M  C12  C2    aromatic  1.368  0.020  1.368
 95M  N8   C3    single    1.375  0.020  1.375
 95M  N8   C6    single    1.374  0.020  1.374
 95M  C20  C19   single    1.537  0.020  1.537
 95M  C20  C22   single    1.524  0.020  1.524
 95M  C13  C10   aromatic  1.353  0.020  1.353
 95M  N4   C6    single    1.381  0.020  1.381
 95M  N4   S1    single    1.676  0.020  1.676
 95M  C3   S5    aromatic  1.739  0.020  1.739
 95M  C11  C19   single    1.493  0.020  1.493
 95M  C11  S7    aromatic  1.712  0.020  1.712
 95M  O15  S1    double    1.445  0.020  1.445
 95M  C2   S1    single    1.732  0.020  1.732
 95M  C2   S7    aromatic  1.715  0.020  1.715
 95M  C6   O17   double    1.205  0.020  1.205
 95M  S1   O16   double    1.448  0.020  1.448
 95M  C10  S5    aromatic  1.727  0.020  1.727
 95M  C10  BR18  single    1.851  0.020  1.851
 95M  C14  H1    single    0.930  0.020  1.080
 95M  C13  H2    single    0.930  0.020  1.080
 95M  C12  H3    single    0.930  0.020  1.080
 95M  C19  H4    single    0.970  0.020  1.090
 95M  C19  H5    single    0.970  0.020  1.090
 95M  C20  H6    single    0.970  0.020  1.090
 95M  C21  H7    single    0.970  0.020  1.090
 95M  C21  H8    single    0.970  0.020  1.090
 95M  C21  H9    single    0.970  0.020  1.090
 95M  C22  H10   single    0.970  0.020  1.090
 95M  C22  H11   single    0.970  0.020  1.090
 95M  C22  H12   single    0.970  0.020  1.090
 95M  N4   H13   single    0.860  0.020  1.020
 95M  N8   H14   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
 95M  O17   C6   N8   125.34  3.000
 95M  O17   C6   N4   122.61  3.000
 95M  N8    C6   N4   112.05  3.000
 95M  BR18  C10  S5   121.34  3.000
 95M  BR18  C10  C13  128.30  3.000
 95M  S5    C10  C13  110.35  3.000
 95M  S5    C3   N9   115.13  3.000
 95M  S5    C3   N8   118.46  3.000
 95M  N9    C3   N8   126.41  3.000
 95M  S7    C2   S1   121.96  3.000
 95M  S7    C2   C12  112.34  3.000
 95M  S1    C2   C12  125.69  3.000
 95M  S7    C11  C19  120.97  3.000
 95M  S7    C11  C14  111.36  3.000
 95M  C19   C11  C14  127.65  3.000
 95M  H1    C14  C12  123.74  3.000
 95M  H1    C14  C11  123.05  3.000
 95M  C12   C14  C11  113.21  3.000
 95M  H2    C13  N9   119.87  3.000
 95M  H2    C13  C10  124.81  3.000
 95M  N9    C13  C10  115.32  3.000
 95M  H3    C12  C14  124.27  3.000
 95M  H3    C12  C2   124.11  3.000
 95M  C14   C12  C2   111.62  3.000
 95M  H5    C19  H4   106.38  3.000
 95M  H5    C19  C20  109.17  3.000
 95M  H4    C19  C20  109.27  3.000
 95M  H5    C19  C11  108.23  3.000
 95M  H4    C19  C11  110.32  3.000
 95M  C20   C19  C11  113.23  3.000
 95M  H6    C20  C22  108.21  3.000
 95M  H6    C20  C21  108.45  3.000
 95M  C22   C20  C21  111.02  3.000
 95M  H6    C20  C19  107.63  3.000
 95M  C22   C20  C19  109.58  3.000
 95M  C21   C20  C19  111.82  3.000
 95M  H9    C21  H8   107.77  3.000
 95M  H9    C21  H7   107.71  3.000
 95M  H8    C21  H7   107.38  3.000
 95M  H9    C21  C20  110.92  3.000
 95M  H8    C21  C20  112.16  3.000
 95M  H7    C21  C20  110.71  3.000
 95M  H12   C22  H11  107.61  3.000
 95M  H12   C22  H10  107.82  3.000
 95M  H11   C22  H10  107.78  3.000
 95M  H12   C22  C20  110.99  3.000
 95M  H11   C22  C20  110.94  3.000
 95M  H10   C22  C20  111.53  3.000
 95M  H13   N4   S1   114.85  3.000
 95M  H13   N4   C6   121.65  3.000
 95M  S1    N4   C6   122.24  3.000
 95M  H14   N8   C3   116.87  3.000
 95M  H14   N8   C6   118.09  3.000
 95M  C3    N8   C6   124.90  3.000
 95M  C13   N9   C3   111.15  3.000
 95M  O16   S1   O15  121.27  3.000
 95M  O16   S1   N4   103.27  3.000
 95M  O15   S1   N4   108.43  3.000
 95M  O16   S1   C2   108.69  3.000
 95M  O15   S1   C2   108.18  3.000
 95M  N4    S1   C2   105.99  3.000
 95M  C3    S5   C10   88.05  3.000
 95M  C11   S7   C2    91.47  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
 95M  CONST_01  C3    N9   C13  C10    0.00   0.0  0
 95M  CONST_02  N9    C3   S5   C10    0.00   0.0  0
 95M  CONST_03  C13   C10  S5   C3     0.00   0.0  0
 95M  CONST_04  C11   C14  C12  C2     0.00   0.0  0
 95M  CONST_05  C14   C11  S7   C2     0.00   0.0  0
 95M  CONST_06  C12   C2   S7   C11    0.00   0.0  0
 95M  CONST_07  S7    C2   C12  C14    0.00   0.0  0
 95M  CONST_08  S5    C3   N9   C13    0.00   0.0  0
 95M  CONST_09  S7    C11  C14  C12    0.00   0.0  0
 95M  CONST_10  S5    C10  C13  N9     0.00   0.0  0
 95M  CONST_11  N8    C3   S5   C10  180.00   0.0  0
 95M  CONST_12  BR18  C10  S5   C3   180.00   0.0  0
 95M  CONST_13  C19   C11  S7   C2   180.00   0.0  0
 95M  CONST_14  S1    C2   S7   C11  180.00   0.0  0
 95M  CONST_15  S1    C2   C12  C14  180.00   0.0  0
 95M  CONST_16  N8    C3   N9   C13  180.00   0.0  0
 95M  CONST_17  C19   C11  C14  C12  180.00   0.0  0
 95M  CONST_18  BR18  C10  C13  N9   180.00   0.0  0
 95M  CONST_19  H2    C13  N9   C3   180.00   0.0  0
 95M  CONST_20  H1    C14  C12  C2   180.00   0.0  0
 95M  CONST_21  H3    C12  C14  C11  180.00   0.0  0
 95M  CONST_24  H14   N8   C3   N9   180.00   0.0  0
 95M  CONST_25  O17   C6   N8   C3     0.00   0.0  0
 95M  CONST_26  N4    C6   N8   C3   180.00   0.0  0
 95M  CONST_27  S1    N4   C6   O17    0.00   0.0  0
 95M  CONST_28  S1    N4   C6   N8   180.00   0.0  0
 95M  CONST_29  H13   N4   C6   O17  180.00   0.0  0
 95M  Var_01    C20   C19  C11  C14   71.83  30.0  2
 95M  Var_02    N4    S1   C2   C12   87.84  30.0  2
 95M  Var_03    C2    S1   N4   C6    64.21  30.0  3
 95M  Var_04    C21   C20  C19  C11   61.96  30.0  2
 95M  Var_05    H7    C21  C20  C19  179.27  30.0  3
 95M  Var_06    H10   C22  C20  C19   58.07  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
 95M  plan-1  C2    0.020
 95M  plan-1  C11   0.020
 95M  plan-1  C14   0.020
 95M  plan-1  C12   0.020
 95M  plan-1  C19   0.020
 95M  plan-1  S1    0.020
 95M  plan-1  S7    0.020
 95M  plan-1  H1    0.020
 95M  plan-1  H3    0.020
 95M  plan-2  C10   0.020
 95M  plan-2  C3    0.020
 95M  plan-2  C13   0.020
 95M  plan-2  N8    0.020
 95M  plan-2  N9    0.020
 95M  plan-2  S5    0.020
 95M  plan-2  H2    0.020
 95M  plan-2  BR18  0.020
 95M  plan-3  C6    0.020
 95M  plan-3  C3    0.020
 95M  plan-3  N4    0.020
 95M  plan-3  N8    0.020
 95M  plan-3  O17   0.020
 95M  plan-3  S1    0.020
 95M  plan-3  H13   0.020
 95M  plan-3  H14   0.020

