# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:28:06 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)c2ccc(cc2)[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
 95V  95V  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide  ligand  36  25  .  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_95V
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
 95V  C5    C   CR5   0   0.319  -3.1966   0.8476  -1.1617
 95V  C7    C   C     0   0.816  -1.3273   2.0420  -0.2358
 95V  C10   C   CR6   0  -0.231   1.8573   2.1319   0.4816
 95V  C3    C   CR15  0   0.017  -4.8833  -0.3691  -1.8521
 95V  C2    C   CR5   0  -0.388  -4.5898  -1.0507  -0.7213
 95V  C15   C   CR16  0  -0.200   2.6869   2.0180  -0.6263
 95V  C16   C   CR16  0  -0.286   3.5523   0.9435  -0.7132
 95V  C17   C   CR6   0   0.075   3.6030  -0.0182   0.2991
 95V  C18   C   CR16  0  -0.324   2.7656   0.1279   1.4069
 95V  C19   C   CR16  0  -0.186   1.8912   1.1940   1.5043
 95V  C20   C   CR5   0   0.367   4.5248  -1.1526   0.1874
 95V  C22   C   CR5   0   0.057   6.1330  -2.2700  -0.8368
 95V  C24   C   CR15  0  -0.573   4.6119  -2.2049   1.0514
 95V  C25   C   CH3   0  -0.725   7.1936  -2.5987  -1.8268
 95V  N21   N   N     0  -0.401   5.3923  -1.2130  -0.8710
 95V  N4    N   N     0  -0.414  -4.0833   0.7102  -2.0922
 95V  N6    N   NH1   0  -0.722  -2.2781   1.8667  -1.1949
 95V  N8    N   NC1   0  -0.845  -0.4958   3.1099  -0.4575
 95V  O11   O   O     0  -0.465  -1.2259   1.3085   0.7258
 95V  O13   O   OS    0  -0.617   0.2451   3.6082   1.9278
 95V  O14   O   OS    0  -0.637   1.3723   4.6548  -0.0597
 95V  S1    S   S2    0   0.285  -3.2499  -0.3307   0.1063
 95V  S23   S   S2    0   0.246   5.8137  -3.2954   0.5229
 95V  S9    S   S     0   1.395   0.7635   3.5069   0.5823
 95V  BR12  BR  BR    0   0.025  -5.4306  -2.5581  -0.0459
 95V  H1    H   HCR5  0   0.293  -5.6743  -0.6166  -2.5452
 95V  H2    H   HCR6  0   0.292   2.6687   2.7513  -1.4215
 95V  H3    H   HCR6  0   0.271   4.1980   0.8537  -1.5750
 95V  H4    H   HCR6  0   0.267   2.7890  -0.5922   2.2139
 95V  H5    H   HCR6  0   0.288   1.2534   1.2854   2.3714
 95V  H6    H   HCR5  0   0.310   4.0397  -2.3959   1.9454
 95V  H7    H   HCH3  0   0.271   8.1767  -2.3203  -1.4441
 95V  H8    H   HCH3  0   0.262   7.2178  -3.6630  -2.0550
 95V  H9    H   HCH3  0   0.268   7.0183  -2.0478  -2.7484
 95V  H10   H   HNH1  0   0.439  -2.3509   2.4952  -1.9839
 95V  H11   H   HNC1  0   0.452  -0.5423   3.6509  -1.3133

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
 95V  O14  S9    double    1.449  0.020  1.449
 95V  C19  C18   aromatic  1.382  0.020  1.382
 95V  C19  C10   aromatic  1.388  0.020  1.388
 95V  S9   O13   double    1.446  0.020  1.446
 95V  S9   C10   single    1.760  0.020  1.760
 95V  S9   N8    single    1.681  0.020  1.681
 95V  C18  C17   aromatic  1.396  0.020  1.396
 95V  C10  C15   aromatic  1.389  0.020  1.389
 95V  C24  C20   aromatic  1.364  0.020  1.364
 95V  C24  S23   aromatic  1.707  0.020  1.707
 95V  C17  C20   single    1.466  0.020  1.466
 95V  C17  C16   aromatic  1.397  0.020  1.397
 95V  C15  C16   aromatic  1.382  0.020  1.382
 95V  C20  N21   aromatic  1.370  0.020  1.370
 95V  S23  C22   aromatic  1.733  0.020  1.733
 95V  N8   C7    single    1.371  0.020  1.371
 95V  N21  C22   aromatic  1.291  0.020  1.291
 95V  C22  C25   single    1.488  0.020  1.488
 95V  C7   O11   double    1.214  0.020  1.214
 95V  C7   N6    single    1.362  0.020  1.362
 95V  N6   C5    single    1.372  0.020  1.372
 95V  C5   N4    aromatic  1.293  0.020  1.293
 95V  C5   S1    aromatic  1.732  0.020  1.732
 95V  N4   C3    aromatic  1.365  0.020  1.365
 95V  S1   C2    aromatic  1.732  0.020  1.732
 95V  C3   C2    aromatic  1.353  0.020  1.353
 95V  C2   BR12  single    1.853  0.020  1.853
 95V  C3   H1    single    0.930  0.020  1.080
 95V  C15  H2    single    0.930  0.020  1.080
 95V  C16  H3    single    0.930  0.020  1.080
 95V  C18  H4    single    0.930  0.020  1.080
 95V  C19  H5    single    0.930  0.020  1.080
 95V  C24  H6    single    0.930  0.020  1.080
 95V  C25  H7    single    0.970  0.020  1.090
 95V  C25  H8    single    0.970  0.020  1.090
 95V  C25  H9    single    0.970  0.020  1.090
 95V  N6   H10   single    0.860  0.020  1.020
 95V  N8   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
 95V  S1    C5   N6   122.93  3.000
 95V  S1    C5   N4   115.70  3.000
 95V  N6    C5   N4   121.37  3.000
 95V  O11   C7   N8   123.23  3.000
 95V  O11   C7   N6   122.58  3.000
 95V  N8    C7   N6   114.19  3.000
 95V  S9    C10  C19  120.07  3.000
 95V  S9    C10  C15  118.75  3.000
 95V  C19   C10  C15  121.18  3.000
 95V  H1    C3   N4   119.83  3.000
 95V  H1    C3   C2   125.43  3.000
 95V  N4    C3   C2   114.74  3.000
 95V  BR12  C2   S1   121.00  3.000
 95V  BR12  C2   C3   128.03  3.000
 95V  S1    C2   C3   110.97  3.000
 95V  H2    C15  C16  119.41  3.000
 95V  H2    C15  C10  121.39  3.000
 95V  C16   C15  C10  119.20  3.000
 95V  H3    C16  C17  119.93  3.000
 95V  H3    C16  C15  119.26  3.000
 95V  C17   C16  C15  120.81  3.000
 95V  C20   C17  C18  121.23  3.000
 95V  C20   C17  C16  120.02  3.000
 95V  C18   C17  C16  118.75  3.000
 95V  H4    C18  C19  118.33  3.000
 95V  H4    C18  C17  120.61  3.000
 95V  C19   C18  C17  121.06  3.000
 95V  H5    C19  C18  119.69  3.000
 95V  H5    C19  C10  121.31  3.000
 95V  C18   C19  C10  119.00  3.000
 95V  N21   C20  C24  114.51  3.000
 95V  N21   C20  C17  119.42  3.000
 95V  C24   C20  C17  126.07  3.000
 95V  S23   C22  N21  113.55  3.000
 95V  N21   C22  C25  124.91  3.000
 95V  S23   C22  C25  121.53  3.000
 95V  H6    C24  S23  121.14  3.000
 95V  H6    C24  C20  128.88  3.000
 95V  S23   C24  C20  109.98  3.000
 95V  H9    C25  H8   108.72  3.000
 95V  H9    C25  H7   108.25  3.000
 95V  H8    C25  H7   107.64  3.000
 95V  H9    C25  C22  109.69  3.000
 95V  H8    C25  C22  111.79  3.000
 95V  H7    C25  C22  110.65  3.000
 95V  C22   N21  C20  112.27  3.000
 95V  C3    N4   C5   111.07  3.000
 95V  H10   N6   C7   121.31  3.000
 95V  H10   N6   C5   115.61  3.000
 95V  C7    N6   C5   123.08  3.000
 95V  H11   N8   S9   115.51  3.000
 95V  H11   N8   C7   121.62  3.000
 95V  S9    N8   C7   122.56  3.000
 95V  C2    S1   C5    87.52  3.000
 95V  C24   S23  C22   89.69  3.000
 95V  O14   S9   O13  120.49  3.000
 95V  O13   S9   N8   108.89  3.000
 95V  O14   S9   N8   103.17  3.000
 95V  N8    S9   C10  104.23  3.000
 95V  O13   S9   C10  109.32  3.000
 95V  O14   S9   C10  109.42  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
 95V  CONST_01  C2    C3   N4   C5     0.00   0.0  0
 95V  CONST_02  C3    C2   S1   C5     0.00   0.0  0
 95V  CONST_03  C17   C18  C19  C10    0.00   0.0  0
 95V  CONST_04  C17   C16  C15  C10    0.00   0.0  0
 95V  CONST_05  S1    C5   N4   C3     0.00   0.0  0
 95V  CONST_06  N4    C5   S1   C2     0.00   0.0  0
 95V  CONST_07  C18   C19  C10  C15    0.00   0.0  0
 95V  CONST_08  C18   C17  C16  C15    0.00   0.0  0
 95V  CONST_09  C20   C17  C16  C15  180.00   0.0  0
 95V  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 95V  CONST_11  C24   C20  C17  C16  180.00   0.0  0
 95V  CONST_12  N21   C20  C17  C16    0.00   0.0  0
 95V  CONST_13  C19   C10  C15  C16    0.00   0.0  0
 95V  CONST_14  S23   C24  C20  C17  180.00   0.0  0
 95V  CONST_15  C22   N21  C20  C17  180.00   0.0  0
 95V  CONST_16  C24   C20  C17  C18    0.00   0.0  0
 95V  CONST_17  N21   C20  C17  C18  180.00   0.0  0
 95V  CONST_18  C20   C17  C18  C19  180.00   0.0  0
 95V  CONST_19  C22   S23  C24  C20    0.00   0.0  0
 95V  CONST_20  S23   C22  N21  C20    0.00   0.0  0
 95V  CONST_21  C24   C20  N21  C22    0.00   0.0  0
 95V  CONST_22  N21   C22  S23  C24    0.00   0.0  0
 95V  CONST_23  S23   C24  C20  N21    0.00   0.0  0
 95V  CONST_24  S1    C2   C3   N4     0.00   0.0  0
 95V  CONST_25  BR12  C2   S1   C5   180.00   0.0  0
 95V  CONST_26  N6    C5   N4   C3   180.00   0.0  0
 95V  CONST_27  N6    C5   S1   C2   180.00   0.0  0
 95V  CONST_28  S9    C10  C15  C16  180.00   0.0  0
 95V  CONST_29  S9    C10  C19  C18  180.00   0.0  0
 95V  CONST_30  C25   C22  N21  C20  180.00   0.0  0
 95V  CONST_31  C25   C22  S23  C24  180.00   0.0  0
 95V  CONST_32  BR12  C2   C3   N4   180.00   0.0  0
 95V  CONST_33  H1    C3   N4   C5   180.00   0.0  0
 95V  CONST_34  H4    C18  C19  C10  180.00   0.0  0
 95V  CONST_35  H3    C16  C15  C10  180.00   0.0  0
 95V  CONST_36  H5    C19  C10  C15  180.00   0.0  0
 95V  CONST_37  H6    C24  C20  C17    0.00   0.0  0
 95V  CONST_38  H2    C15  C16  C17  180.00   0.0  0
 95V  CONST_39  N4    C5   N6   C7   180.00   0.0  0
 95V  CONST_40  S1    C5   N6   C7     0.00   0.0  0
 95V  CONST_41  H10   N6   C5   N4     0.00   0.0  0
 95V  CONST_42  O11   C7   N6   C5     0.00   0.0  0
 95V  CONST_43  N8    C7   N6   C5   180.00   0.0  0
 95V  CONST_44  S9    N8   C7   O11    0.00   0.0  0
 95V  CONST_45  S9    N8   C7   N6   180.00   0.0  0
 95V  CONST_46  H11   N8   C7   O11  180.00   0.0  0
 95V  Var_01    O14   S9   C10  C15  -32.26  30.0  1
 95V  Var_02    H7    C25  C22  N21   98.66  30.0  2
 95V  Var_03    C10   S9   N8   C7    64.27  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
 95V  plan-1  C5    0.020
 95V  plan-1  C3    0.020
 95V  plan-1  C2    0.020
 95V  plan-1  N4    0.020
 95V  plan-1  N6    0.020
 95V  plan-1  S1    0.020
 95V  plan-1  BR12  0.020
 95V  plan-1  H1    0.020
 95V  plan-2  C17   0.020
 95V  plan-2  C20   0.020
 95V  plan-2  C22   0.020
 95V  plan-2  C24   0.020
 95V  plan-2  C25   0.020
 95V  plan-2  N21   0.020
 95V  plan-2  S23   0.020
 95V  plan-2  H6    0.020
 95V  plan-3  C10   0.020
 95V  plan-3  C15   0.020
 95V  plan-3  C16   0.020
 95V  plan-3  C17   0.020
 95V  plan-3  C18   0.020
 95V  plan-3  C19   0.020
 95V  plan-3  C20   0.020
 95V  plan-3  S9    0.020
 95V  plan-3  H2    0.020
 95V  plan-3  H3    0.020
 95V  plan-3  H4    0.020
 95V  plan-3  H5    0.020
 95V  plan-4  C5    0.020
 95V  plan-4  C7    0.020
 95V  plan-4  N6    0.020
 95V  plan-4  N8    0.020
 95V  plan-4  O11   0.020
 95V  plan-4  S9    0.020
 95V  plan-4  H10   0.020
 95V  plan-4  H11   0.020

