# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:32:08 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br
#
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
 96J  96J  N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide  ligand  33  21  .  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_96J
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
 96J  C6    C   C     0   0.822  -0.4106   0.3088  -0.8027
 96J  C9    C   CR5   0   0.312   3.8578  -1.3673   0.1093
 96J  C10   C   CR6   0  -0.185  -3.6098  -0.0153  -0.3067
 96J  C3    C   CR5   0  -0.247   3.0784  -0.1836   0.2524
 96J  C2    C   CR5   0   0.180   1.8171  -0.3429  -0.2525
 96J  C14   C   CR16  0  -0.274  -3.9149   0.3010   1.0123
 96J  C16   C   CR6   0   0.106  -4.4995  -0.6545   1.8328
 96J  C18   C   CR16  0  -0.235  -3.8765  -1.2623  -0.8467
 96J  C19   C   CR16  0  -0.233  -4.4689  -2.2127  -0.0274
 96J  C20   C   CR16  0  -0.271  -4.7714  -1.9121   1.2914
 96J  C21   C   CH3   0  -0.720  -4.8524  -0.3364   3.2551
 96J  N4    N   NC1   0  -0.857  -1.3022   1.3464  -0.7327
 96J  N5    N   NH1   0  -0.733   0.8160   0.5891  -0.2756
 96J  N8    N   N     0  -0.556   3.2338  -2.3576  -0.4642
 96J  O13   O   O     0  -0.463  -0.6792  -0.7735  -1.2807
 96J  S1    S   S     0   1.391  -2.8754   1.2324  -1.3122
 96J  S7    S   S2    0   0.411   1.6795  -1.9437  -0.8709
 96J  BR15  BR  BR    0  -0.005   3.7003   1.3924   1.0365
 96J  H1    H   HCR6  0   0.283  -3.6961   1.2842   1.4104
 96J  H2    H   HCH3  0   0.260   5.9163  -0.7858   0.0608
 96J  H3    H   HCH3  0   0.260   5.3561  -1.3275   1.6365
 96J  H4    H   HCH3  0   0.264   5.6375  -2.5068   0.3507
 96J  H5    H   HCR6  0   0.284  -3.6312  -1.4960  -1.8723
 96J  H6    H   HCR6  0   0.274  -4.6906  -3.1951  -0.4217
 96J  H7    H   HCR6  0   0.267  -5.2278  -2.6709   1.9157
 96J  H8    H   HCH3  0   0.257  -5.9192  -0.1276   3.3523
 96J  H9    H   HCH3  0   0.252  -4.6250  -1.1726   3.9154
 96J  H10   H   HCH3  0   0.250  -4.3109   0.5367   3.6156
 96J  H11   H   HNC1  0   0.452  -1.0648   2.2201  -0.2773
 96J  H12   H   HNH1  0   0.437   1.0116   1.5059   0.1046
 96J  C17   C   CH3   0  -0.729   5.2696  -1.5059   0.5639
 96J  O11   O   OS    0  -0.618  -2.8424   0.7834  -2.6862
 96J  O12   O   OS    0  -0.638  -3.4425   2.5242  -0.9795

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
 96J  O12   S1   double    1.449  0.020  1.449
 96J  C18   C19  aromatic  1.388  0.020  1.388
 96J  C18   C10  aromatic  1.385  0.020  1.385
 96J  C19   C20  aromatic  1.386  0.020  1.386
 96J  S1    C10  single    1.763  0.020  1.763
 96J  S1    O11  double    1.446  0.020  1.446
 96J  S1    N4   single    1.680  0.020  1.680
 96J  C10   C14  aromatic  1.390  0.020  1.390
 96J  C20   C16  aromatic  1.396  0.020  1.396
 96J  C14   C16  aromatic  1.389  0.020  1.389
 96J  C16   C21  single    1.500  0.020  1.500
 96J  N4    C6   single    1.370  0.020  1.370
 96J  C6    O13  double    1.213  0.020  1.213
 96J  C6    N5   single    1.364  0.020  1.364
 96J  N5    C2   single    1.368  0.020  1.368
 96J  BR15  C3   single    1.867  0.020  1.867
 96J  C2    C3   aromatic  1.368  0.020  1.368
 96J  C2    S7   aromatic  1.722  0.020  1.722
 96J  C3    C9   aromatic  1.424  0.020  1.424
 96J  S7    N8   aromatic  1.659  0.020  1.659
 96J  C9    N8   aromatic  1.303  0.020  1.303
 96J  C9    C17  single    1.490  0.020  1.490
 96J  C14   H1   single    0.930  0.020  1.080
 96J  C17   H2   single    0.970  0.020  1.090
 96J  C17   H3   single    0.970  0.020  1.090
 96J  C17   H4   single    0.970  0.020  1.090
 96J  C18   H5   single    0.930  0.020  1.080
 96J  C19   H6   single    0.930  0.020  1.080
 96J  C20   H7   single    0.930  0.020  1.080
 96J  C21   H8   single    0.970  0.020  1.090
 96J  C21   H9   single    0.970  0.020  1.090
 96J  C21   H10  single    0.970  0.020  1.090
 96J  N4    H11  single    0.860  0.020  1.020
 96J  N5    H12  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
 96J  O13   C6   N5   122.31  3.000
 96J  N5    C6   N4   114.20  3.000
 96J  O13   C6   N4   123.49  3.000
 96J  N8    C9   C17  121.15  3.000
 96J  C17   C9   C3   124.42  3.000
 96J  N8    C9   C3   114.43  3.000
 96J  S1    C10  C18  119.68  3.000
 96J  S1    C10  C14  118.13  3.000
 96J  C18   C10  C14  122.18  3.000
 96J  BR15  C3   C2   124.09  3.000
 96J  C2    C3   C9   111.76  3.000
 96J  BR15  C3   C9   124.15  3.000
 96J  S7    C2   N5   124.68  3.000
 96J  S7    C2   C3   108.34  3.000
 96J  N5    C2   C3   126.99  3.000
 96J  H1    C14  C16  119.50  3.000
 96J  H1    C14  C10  120.73  3.000
 96J  C16   C14  C10  119.76  3.000
 96J  C21   C16  C20  120.88  3.000
 96J  C21   C16  C14  120.90  3.000
 96J  C20   C16  C14  118.21  3.000
 96J  H5    C18  C19  120.62  3.000
 96J  H5    C18  C10  121.43  3.000
 96J  C19   C18  C10  117.95  3.000
 96J  H6    C19  C20  119.95  3.000
 96J  H6    C19  C18  119.63  3.000
 96J  C20   C19  C18  120.43  3.000
 96J  H7    C20  C19  119.23  3.000
 96J  H7    C20  C16  119.31  3.000
 96J  C19   C20  C16  121.46  3.000
 96J  H10   C21  H9   108.12  3.000
 96J  H10   C21  H8   107.66  3.000
 96J  H9    C21  H8   107.27  3.000
 96J  H10   C21  C16  111.53  3.000
 96J  H9    C21  C16  111.27  3.000
 96J  H8    C21  C16  110.80  3.000
 96J  H11   N4   S1   115.64  3.000
 96J  H11   N4   C6   121.56  3.000
 96J  S1    N4   C6   122.71  3.000
 96J  H12   N5   C2   118.01  3.000
 96J  H12   N5   C6   120.35  3.000
 96J  C2    N5   C6   121.64  3.000
 96J  S7    N8   C9   111.52  3.000
 96J  O12   S1   O11  120.26  3.000
 96J  O11   S1   N4   109.11  3.000
 96J  O12   S1   N4   103.10  3.000
 96J  N4    S1   C10  103.96  3.000
 96J  O11   S1   C10  109.37  3.000
 96J  O12   S1   C10  109.69  3.000
 96J  N8    S7   C2    93.96  3.000
 96J  H4    C17  H3   108.45  3.000
 96J  H4    C17  H2   108.46  3.000
 96J  H3    C17  H2   107.37  3.000
 96J  H4    C17  C9   110.27  3.000
 96J  H3    C17  C9   111.10  3.000
 96J  H2    C17  C9   111.08  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
 96J  CONST_01  S7    C2   C3   C9     0.00   0.0  0
 96J  CONST_02  C2    S7   N8   C9     0.00   0.0  0
 96J  CONST_03  C20   C19  C18  C10    0.00   0.0  0
 96J  CONST_04  C20   C16  C14  C10    0.00   0.0  0
 96J  CONST_05  N8    S7   C2   C3     0.00   0.0  0
 96J  CONST_06  S7    N8   C9   C3     0.00   0.0  0
 96J  CONST_07  N8    C9   C3   C2     0.00   0.0  0
 96J  CONST_08  C19   C18  C10  C14    0.00   0.0  0
 96J  CONST_09  C19   C20  C16  C14    0.00   0.0  0
 96J  CONST_10  C18   C19  C20  C16    0.00   0.0  0
 96J  CONST_11  C18   C10  C14  C16    0.00   0.0  0
 96J  CONST_12  N5    C2   C3   C9   180.00   0.0  0
 96J  CONST_13  C21   C16  C14  C10  180.00   0.0  0
 96J  CONST_14  C17   C9   C3   C2   180.00   0.0  0
 96J  CONST_15  S1    C10  C14  C16  180.00   0.0  0
 96J  CONST_16  S7    N8   C9   C17  180.00   0.0  0
 96J  CONST_17  S1    C10  C18  C19  180.00   0.0  0
 96J  CONST_18  C21   C16  C20  C19  180.00   0.0  0
 96J  CONST_19  N8    S7   C2   N5   180.00   0.0  0
 96J  CONST_20  BR15  C3   C9   N8   180.00   0.0  0
 96J  CONST_21  BR15  C3   C2   S7   180.00   0.0  0
 96J  CONST_22  H6    C19  C18  C10  180.00   0.0  0
 96J  CONST_23  H5    C18  C10  C14  180.00   0.0  0
 96J  CONST_24  H7    C20  C16  C14  180.00   0.0  0
 96J  CONST_25  H1    C14  C10  C18  180.00   0.0  0
 96J  CONST_26  C3    C2   N5   C6   180.00   0.0  0
 96J  CONST_27  S7    C2   N5   C6     0.00   0.0  0
 96J  CONST_28  H12   N5   C2   C3     0.00   0.0  0
 96J  CONST_29  O13   C6   N5   C2     0.00   0.0  0
 96J  CONST_30  N4    C6   N5   C2   180.00   0.0  0
 96J  CONST_31  S1    N4   C6   O13    0.00   0.0  0
 96J  CONST_32  S1    N4   C6   N5   180.00   0.0  0
 96J  CONST_33  H11   N4   C6   O13  180.00   0.0  0
 96J  Var_01    O12   S1   C10  C14  -36.75  30.0  2
 96J  Var_02    H2    C17  C9   C3   -60.32  30.0  2
 96J  Var_03    H8    C21  C16  C14  100.79  30.0  2
 96J  Var_04    C10   S1   N4   C6    63.35  30.0  1

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
 96J  plan-1  C9    0.020
 96J  plan-1  C3    0.020
 96J  plan-1  C2    0.020
 96J  plan-1  N5    0.020
 96J  plan-1  N8    0.020
 96J  plan-1  S7    0.020
 96J  plan-1  BR15  0.020
 96J  plan-1  C17   0.020
 96J  plan-2  C10   0.020
 96J  plan-2  C14   0.020
 96J  plan-2  C16   0.020
 96J  plan-2  C18   0.020
 96J  plan-2  C19   0.020
 96J  plan-2  C20   0.020
 96J  plan-2  C21   0.020
 96J  plan-2  S1    0.020
 96J  plan-2  H1    0.020
 96J  plan-2  H5    0.020
 96J  plan-2  H6    0.020
 96J  plan-2  H7    0.020
 96J  plan-3  C6    0.020
 96J  plan-3  C2    0.020
 96J  plan-3  N4    0.020
 96J  plan-3  N5    0.020
 96J  plan-3  O13   0.020
 96J  plan-3  S1    0.020
 96J  plan-3  H11   0.020
 96J  plan-3  H12   0.020

