# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:22:46 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCc1sc(cc1C)[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
 95S  95S  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide  ligand  37  23  .  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_95S
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
 95S  C7    C   C     0   0.787  -0.4376   1.5481   0.3705
 95S  C8    C   CR15  0  -0.154   3.4039   1.0728  -1.2072
 95S  C10   C   CR5   0  -0.230   3.8028  -1.0365  -0.3509
 95S  C3    C   CR5   0   0.312  -2.7188   0.8649  -0.1460
 95S  C2    C   CR5   0  -0.456   2.8061   1.1671   0.0166
 95S  C14   C   CR15  0   0.030  -3.9256  -0.9182   0.2505
 95S  C13   C   CR5   0  -0.388  -4.9143  -0.1232  -0.2203
 95S  C12   C   CR5   0   0.166   3.9828  -0.2003  -1.4275
 95S  C20   C   CH3   0  -0.736   4.7293  -0.5602  -2.6730
 95S  C22   C   CH2   0  -0.109   5.7808  -2.4080   0.2625
 95S  C23   C   CH3   0  -0.397   7.5645  -3.8124   0.8104
 95S  N11   N   N     0  -0.385  -2.6851  -0.3498   0.2832
 95S  N4    N   NC1   0  -0.842   0.4602   2.5467   0.0468
 95S  N9    N   NH1   0  -0.743  -1.6494   1.7226  -0.2525
 95S  O17   O   O     0  -0.438  -0.1607   0.6444   1.1181
 95S  O21   O   O2    0  -0.483   6.2254  -3.7316   0.3917
 95S  S1    S   S     0   1.396   2.0206   2.5749   0.6533
 95S  S5    S   S2    0   0.273  -4.2888   1.4326  -0.6335
 95S  S6    S   S2    0   0.329   2.9334  -0.2811   0.9186
 95S  BR19  BR  BR    0   0.039  -6.7058  -0.5317  -0.4451
 95S  H1    H   HCR5  0   0.294   3.4346   1.8781  -1.9283
 95S  H2    H   HCR5  0   0.295  -4.0585  -1.9389   0.5794
 95S  H3    H   HCH2  0   0.270   3.7250  -2.9698   0.5596
 95S  H4    H   HCH2  0   0.269   4.2284  -2.9679  -1.1209
 95S  H5    H   HCH3  0   0.256   5.7764  -0.2606  -2.6047
 95S  H6    H   HCH3  0   0.250   4.7105  -1.6328  -2.8612
 95S  H7    H   HCH3  0   0.258   4.3026  -0.0610  -3.5418
 95S  H8    H   HCH2  0   0.207   6.3860  -1.8604  -0.4747
 95S  H9    H   HCH2  0   0.205   5.8717  -1.8644   1.2138
 95S  H10   H   HCH3  0   0.235   7.8328  -4.8661   0.8778
 95S  H11   H   HCH3  0   0.205   8.2467  -3.3265   0.1028
 95S  H12   H   HCH3  0   0.206   7.7163  -3.3526   1.7940
 95S  H13   H   HNC1  0   0.448   0.2829   3.2002  -0.7073
 95S  H14   H   HNH1  0   0.440  -1.7953   2.5712  -0.7803
 95S  C18   C   CH2   0  -0.553   4.3212  -2.4260  -0.1763
 95S  O15   O   OS    0  -0.623   1.9593   2.4396   2.0908
 95S  O16   O   OS    0  -0.634   2.5979   3.7497   0.0336

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
 95S  O15  S1    double    1.445  0.020  1.445
 95S  N4   S1    single    1.674  0.020  1.674
 95S  N4   C7    single    1.381  0.020  1.381
 95S  N9   C7    single    1.374  0.020  1.374
 95S  N9   C3    single    1.375  0.020  1.375
 95S  S1   O16   double    1.448  0.020  1.448
 95S  S1   C2    single    1.733  0.020  1.733
 95S  N11  C3    aromatic  1.289  0.020  1.289
 95S  N11  C14   aromatic  1.365  0.020  1.365
 95S  C7   O17   double    1.205  0.020  1.205
 95S  C3   S5    aromatic  1.739  0.020  1.739
 95S  S6   C2    aromatic  1.711  0.020  1.711
 95S  S6   C10   aromatic  1.714  0.020  1.714
 95S  C14  C13   aromatic  1.353  0.020  1.353
 95S  C23  O21   single    1.405  0.020  1.405
 95S  C2   C8    aromatic  1.365  0.020  1.365
 95S  C22  O21   single    1.402  0.020  1.402
 95S  C22  C18   single    1.524  0.020  1.524
 95S  C13  S5    aromatic  1.727  0.020  1.727
 95S  C13  BR19  single    1.851  0.020  1.851
 95S  C10  C18   single    1.493  0.020  1.493
 95S  C10  C12   aromatic  1.375  0.020  1.375
 95S  C8   C12   aromatic  1.416  0.020  1.416
 95S  C12  C20   single    1.496  0.020  1.496
 95S  C8   H1    single    0.930  0.020  1.080
 95S  C14  H2    single    0.930  0.020  1.080
 95S  C18  H3    single    0.970  0.020  1.090
 95S  C18  H4    single    0.970  0.020  1.090
 95S  C20  H5    single    0.970  0.020  1.090
 95S  C20  H6    single    0.970  0.020  1.090
 95S  C20  H7    single    0.970  0.020  1.090
 95S  C22  H8    single    0.970  0.020  1.090
 95S  C22  H9    single    0.970  0.020  1.090
 95S  C23  H10   single    0.970  0.020  1.090
 95S  C23  H11   single    0.970  0.020  1.090
 95S  C23  H12   single    0.970  0.020  1.090
 95S  N4   H13   single    0.860  0.020  1.020
 95S  N9   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
 95S  O17   C7   N9   125.40  3.000
 95S  O17   C7   N4   122.56  3.000
 95S  N9    C7   N4   112.04  3.000
 95S  H1    C8   C12  123.66  3.000
 95S  H1    C8   C2   123.97  3.000
 95S  C12   C8   C2   112.37  3.000
 95S  S6    C10  C18  119.97  3.000
 95S  C18   C10  C12  127.73  3.000
 95S  S6    C10  C12  112.23  3.000
 95S  S5    C3   N9   118.48  3.000
 95S  S5    C3   N11  115.13  3.000
 95S  N9    C3   N11  126.39  3.000
 95S  S6    C2   S1   121.84  3.000
 95S  S6    C2   C8   112.43  3.000
 95S  S1    C2   C8   125.72  3.000
 95S  H2    C14  N11  119.86  3.000
 95S  H2    C14  C13  124.82  3.000
 95S  N11   C14  C13  115.32  3.000
 95S  BR19  C13  S5   121.35  3.000
 95S  BR19  C13  C14  128.29  3.000
 95S  S5    C13  C14  110.36  3.000
 95S  C20   C12  C10  124.81  3.000
 95S  C20   C12  C8   123.36  3.000
 95S  C10   C12  C8   111.81  3.000
 95S  H7    C20  H6   107.86  3.000
 95S  H7    C20  H5   107.46  3.000
 95S  H6    C20  H5   107.32  3.000
 95S  H7    C20  C12  111.00  3.000
 95S  H6    C20  C12  111.85  3.000
 95S  H5    C20  C12  111.14  3.000
 95S  H9    C22  H8   106.75  3.000
 95S  H9    C22  O21  111.15  3.000
 95S  H8    C22  O21  110.93  3.000
 95S  H9    C22  C18  109.52  3.000
 95S  H8    C22  C18  109.87  3.000
 95S  O21   C22  C18  108.60  3.000
 95S  H12   C23  H11  107.88  3.000
 95S  H12   C23  H10  108.42  3.000
 95S  H11   C23  H10  108.38  3.000
 95S  H12   C23  O21  112.03  3.000
 95S  H11   C23  O21  112.03  3.000
 95S  H10   C23  O21  107.98  3.000
 95S  C14   N11  C3   111.15  3.000
 95S  H13   N4   S1   114.94  3.000
 95S  H13   N4   C7   121.80  3.000
 95S  S1    N4   C7   122.21  3.000
 95S  H14   N9   C3   116.89  3.000
 95S  H14   N9   C7   118.11  3.000
 95S  C3    N9   C7   124.87  3.000
 95S  C23   O21  C22  112.57  3.000
 95S  O16   S1   O15  121.23  3.000
 95S  O16   S1   N4   103.30  3.000
 95S  O15   S1   N4   108.62  3.000
 95S  O16   S1   C2   108.72  3.000
 95S  N4    S1   C2   105.99  3.000
 95S  O15   S1   C2   107.98  3.000
 95S  C13   S5   C3    88.04  3.000
 95S  C2    S6   C10   91.16  3.000
 95S  H4    C18  H3   106.81  3.000
 95S  H4    C18  C22  109.63  3.000
 95S  H3    C18  C22  109.56  3.000
 95S  H4    C18  C10  109.32  3.000
 95S  H3    C18  C10  110.65  3.000
 95S  C22   C18  C10  110.80  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
 95S  CONST_01  C10   S6   C2   C8      0.00   0.0  0
 95S  CONST_02  S6    C10  C12  C8      0.00   0.0  0
 95S  CONST_03  C2    C8   C12  C10     0.00   0.0  0
 95S  CONST_04  C13   C14  N11  C3      0.00   0.0  0
 95S  CONST_05  C14   C13  S5   C3      0.00   0.0  0
 95S  CONST_06  C12   C10  S6   C2      0.00   0.0  0
 95S  CONST_07  S5    C3   N11  C14     0.00   0.0  0
 95S  CONST_08  N11   C3   S5   C13     0.00   0.0  0
 95S  CONST_09  S6    C2   C8   C12     0.00   0.0  0
 95S  CONST_10  S5    C13  C14  N11     0.00   0.0  0
 95S  CONST_11  C18   C10  C12  C8    180.00   0.0  0
 95S  CONST_12  S1    C2   S6   C10   180.00   0.0  0
 95S  CONST_13  BR19  C13  S5   C3    180.00   0.0  0
 95S  CONST_14  C18   C10  S6   C2    180.00   0.0  0
 95S  CONST_15  C20   C12  C8   C2    180.00   0.0  0
 95S  CONST_16  N9    C3   N11  C14   180.00   0.0  0
 95S  CONST_17  N9    C3   S5   C13   180.00   0.0  0
 95S  CONST_18  S1    C2   C8   C12   180.00   0.0  0
 95S  CONST_19  S6    C10  C12  C20   180.00   0.0  0
 95S  CONST_20  BR19  C13  C14  N11   180.00   0.0  0
 95S  CONST_21  H1    C8   C12  C10   180.00   0.0  0
 95S  CONST_22  H2    C14  N11  C3    180.00   0.0  0
 95S  CONST_25  H14   N9   C3   N11   180.00   0.0  0
 95S  CONST_26  O17   C7   N9   C3      0.00   0.0  0
 95S  CONST_27  N4    C7   N9   C3    180.00   0.0  0
 95S  CONST_28  S1    N4   C7   O17     0.00   0.0  0
 95S  CONST_29  S1    N4   C7   N9    180.00   0.0  0
 95S  CONST_30  H13   N4   C7   O17   180.00   0.0  0
 95S  Var_01    O15   S1   C2   C8   -159.55  30.0  3
 95S  Var_02    C22   C18  C10  C12    80.31  30.0  2
 95S  Var_03    H5    C20  C12  C8     85.40  30.0  2
 95S  Var_04    C2    S1   N4   C7     64.25  30.0  3
 95S  Var_05    O21   C22  C18  C10  -179.08  30.0  1
 95S  Var_06    H10   C23  O21  C22  -179.55  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
 95S  plan-1  C3    0.020
 95S  plan-1  C14   0.020
 95S  plan-1  C13   0.020
 95S  plan-1  N11   0.020
 95S  plan-1  N9    0.020
 95S  plan-1  S5    0.020
 95S  plan-1  BR19  0.020
 95S  plan-1  H2    0.020
 95S  plan-2  C8    0.020
 95S  plan-2  C10   0.020
 95S  plan-2  C2    0.020
 95S  plan-2  C12   0.020
 95S  plan-2  C20   0.020
 95S  plan-2  S1    0.020
 95S  plan-2  S6    0.020
 95S  plan-2  H1    0.020
 95S  plan-2  C18   0.020
 95S  plan-3  C7    0.020
 95S  plan-3  C3    0.020
 95S  plan-3  N4    0.020
 95S  plan-3  N9    0.020
 95S  plan-3  O17   0.020
 95S  plan-3  S1    0.020
 95S  plan-3  H13   0.020
 95S  plan-3  H14   0.020

