# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 17:26:16 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1sc(NC(=O)N[S](=O)(=O)c2sc(cc2)c3ccon3)nc1
#
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
 95J  95J  N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide  ligand  30  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_95J
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
 95J  C7    C   C     0   0.817   0.2904   1.9799   0.0467
 95J  C8    C   CR5   0  -0.219  -3.7122  -0.9646   0.2949
 95J  C3    C   CR5   0   0.318   2.5018   1.4024   0.7913
 95J  C2    C   CR5   0  -0.460  -2.9097   1.3171   0.0006
 95J  C11   C   CR5   0   0.278  -3.9838  -2.3843   0.1534
 95J  C15   C   CR15  0  -0.193  -4.1633  -0.1194   1.2771
 95J  C13   C   CR15  0  -0.109  -3.7048   1.2003   1.1064
 95J  C12   C   CR5   0  -0.387   4.2086  -0.2442   0.4544
 95J  C16   C   CR15  0   0.018   4.5064   0.7211   1.3539
 95J  C19   C   CR15  0  -0.487  -3.5293  -3.2778  -0.8529
 95J  C22   C   CR15  0   0.093  -4.0834  -4.4530  -0.4878
 95J  N10   N   N     0  -0.413   3.5269   1.6532   1.5374
 95J  N14   N   N     0  -0.170  -4.7373  -3.0007   1.0245
 95J  N4    N   NC1   0  -0.839  -0.7161   2.8986   0.2222
 95J  N9    N   NH1   0  -0.722   1.3924   2.2107   0.8101
 95J  O17   O   OS    0  -0.613  -1.9324   2.6292  -1.9895
 95J  O18   O   OS    0  -0.623  -2.9343   3.9093  -0.0586
 95J  O20   O   O     0  -0.304  -4.7992  -4.2913   0.6238
 95J  O21   O   O     0  -0.464   0.2051   1.0427  -0.7192
 95J  S1    S   S     0   1.402  -2.1833   2.7875  -0.5767
 95J  S5    S   S2    0   0.287   2.6308  -0.0017  -0.2145
 95J  S6    S   S2    0   0.369  -2.7152  -0.1587  -0.8421
 95J  BR23  BR  BR    0   0.026   5.2584  -1.6775  -0.0734
 95J  H1    H   HCR5  0   0.287  -4.8041  -0.4323   2.0881
 95J  H2    H   HCR5  0   0.306  -3.9556   2.0193   1.7645
 95J  H3    H   HCR5  0   0.293   5.4300   0.7941   1.9096
 95J  H4    H   HCR5  0   0.297  -2.8979  -3.0796  -1.7026
 95J  H5    H   HCR5  0   0.318  -4.0527  -5.4448  -0.9105
 95J  H6    H   HNC1  0   0.454  -0.6785   3.5867   0.9657
 95J  H7    H   HNH1  0   0.440   1.4426   3.0064   1.4325

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
 95J  O17  S1    double    1.444  0.020  1.444
 95J  S6   C2    aromatic  1.711  0.020  1.711
 95J  S6   C8    aromatic  1.714  0.020  1.714
 95J  N14  O20   aromatic  1.353  0.020  1.353
 95J  N14  C11   aromatic  1.306  0.020  1.306
 95J  O20  C22   aromatic  1.332  0.020  1.332
 95J  S1   O18   double    1.446  0.020  1.446
 95J  S1   C2    single    1.739  0.020  1.739
 95J  S1   N4    single    1.674  0.020  1.674
 95J  C11  C8    single    1.452  0.020  1.452
 95J  C11  C19   aromatic  1.420  0.020  1.420
 95J  C2   C13   aromatic  1.367  0.020  1.367
 95J  C22  C19   aromatic  1.350  0.020  1.350
 95J  C8   C15   aromatic  1.372  0.020  1.372
 95J  C13  C15   aromatic  1.407  0.020  1.407
 95J  N4   C7    single    1.374  0.020  1.374
 95J  C7   O21   double    1.213  0.020  1.213
 95J  C7   N9    single    1.360  0.020  1.360
 95J  N9   C3    single    1.373  0.020  1.373
 95J  C3   N10   aromatic  1.292  0.020  1.292
 95J  C3   S5    aromatic  1.732  0.020  1.732
 95J  N10  C16   aromatic  1.364  0.020  1.364
 95J  S5   C12   aromatic  1.731  0.020  1.731
 95J  C16  C12   aromatic  1.353  0.020  1.353
 95J  C12  BR23  single    1.853  0.020  1.853
 95J  C15  H1    single    0.930  0.020  1.080
 95J  C13  H2    single    0.930  0.020  1.080
 95J  C16  H3    single    0.930  0.020  1.080
 95J  C19  H4    single    0.930  0.020  1.080
 95J  C22  H5    single    0.930  0.020  1.080
 95J  N4   H6    single    0.860  0.020  1.020
 95J  N9   H7    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
 95J  O21   C7   N9   122.84  3.000
 95J  N9    C7   N4   114.10  3.000
 95J  O21   C7   N4   123.06  3.000
 95J  S6    C8   C15  112.12  3.000
 95J  C15   C8   C11  127.62  3.000
 95J  S6    C8   C11  120.26  3.000
 95J  S5    C3   N9   123.06  3.000
 95J  S5    C3   N10  115.69  3.000
 95J  N9    C3   N10  121.25  3.000
 95J  S6    C2   S1   121.23  3.000
 95J  S1    C2   C13  125.72  3.000
 95J  S6    C2   C13  113.01  3.000
 95J  N14   C11  C19  111.11  3.000
 95J  C19   C11  C8   128.62  3.000
 95J  N14   C11  C8   120.27  3.000
 95J  H1    C15  C13  123.79  3.000
 95J  H1    C15  C8   123.65  3.000
 95J  C13   C15  C8   112.56  3.000
 95J  H2    C13  C15  124.16  3.000
 95J  H2    C13  C2   124.27  3.000
 95J  C15   C13  C2   111.57  3.000
 95J  BR23  C12  S5   120.97  3.000
 95J  BR23  C12  C16  128.07  3.000
 95J  S5    C12  C16  110.96  3.000
 95J  H3    C16  N10  119.89  3.000
 95J  H3    C16  C12  125.34  3.000
 95J  N10   C16  C12  114.77  3.000
 95J  H4    C19  C22  127.91  3.000
 95J  H4    C19  C11  129.11  3.000
 95J  C22   C19  C11  102.99  3.000
 95J  H5    C22  O20  117.00  3.000
 95J  H5    C22  C19  133.08  3.000
 95J  O20   C22  C19  109.92  3.000
 95J  C16   N10  C3   111.05  3.000
 95J  O20   N14  C11  106.20  3.000
 95J  H6    N4   S1   115.31  3.000
 95J  H6    N4   C7   121.36  3.000
 95J  S1    N4   C7   122.45  3.000
 95J  H7    N9   C3   115.57  3.000
 95J  H7    N9   C7   121.27  3.000
 95J  C3    N9   C7   123.17  3.000
 95J  N14   O20  C22  109.78  3.000
 95J  O18   S1   O17  121.74  3.000
 95J  O18   S1   N4   103.45  3.000
 95J  O17   S1   N4   108.78  3.000
 95J  N4    S1   C2   105.30  3.000
 95J  O18   S1   C2   108.67  3.000
 95J  O17   S1   C2   107.75  3.000
 95J  C12   S5   C3    87.54  3.000
 95J  C2    S6   C8    90.73  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
 95J  CONST_01  C13   C2   S6   C8      0.00   0.0  0
 95J  CONST_02  O20   N14  C11  C8    180.00   0.0  0
 95J  CONST_03  C22   C19  C11  C8    180.00   0.0  0
 95J  CONST_04  C2    C13  C15  C8      0.00   0.0  0
 95J  CONST_05  C12   C16  N10  C3      0.00   0.0  0
 95J  CONST_06  C16   C12  S5   C3      0.00   0.0  0
 95J  CONST_07  C11   C8   S6   C2    180.00   0.0  0
 95J  CONST_08  C15   C8   S6   C2      0.00   0.0  0
 95J  CONST_09  C22   O20  N14  C11     0.00   0.0  0
 95J  CONST_10  C13   C15  C8   C11   180.00   0.0  0
 95J  CONST_11  O20   C22  C19  C11     0.00   0.0  0
 95J  CONST_12  N14   C11  C8   C15     0.00   0.0  0
 95J  CONST_13  C19   C11  C8   C15   180.00   0.0  0
 95J  CONST_14  S6    C2   C13  C15     0.00   0.0  0
 95J  CONST_15  S6    C8   C15  C13     0.00   0.0  0
 95J  CONST_16  N10   C3   S5   C12     0.00   0.0  0
 95J  CONST_17  S5    C3   N10  C16     0.00   0.0  0
 95J  CONST_18  O20   N14  C11  C19     0.00   0.0  0
 95J  CONST_19  S6    C8   C11  C19     0.00   0.0  0
 95J  CONST_20  N14   O20  C22  C19     0.00   0.0  0
 95J  CONST_21  N14   C11  C19  C22     0.00   0.0  0
 95J  CONST_22  S5    C12  C16  N10     0.00   0.0  0
 95J  CONST_23  S6    C8   C11  N14   180.00   0.0  0
 95J  CONST_24  S1    C2   S6   C8    180.00   0.0  0
 95J  CONST_25  BR23  C12  S5   C3    180.00   0.0  0
 95J  CONST_26  S1    C2   C13  C15   180.00   0.0  0
 95J  CONST_27  N9    C3   S5   C12   180.00   0.0  0
 95J  CONST_28  N9    C3   N10  C16   180.00   0.0  0
 95J  CONST_29  BR23  C12  C16  N10   180.00   0.0  0
 95J  CONST_30  H4    C19  C11  C8      0.00   0.0  0
 95J  CONST_31  H2    C13  C15  C8    180.00   0.0  0
 95J  CONST_32  H3    C16  N10  C3    180.00   0.0  0
 95J  CONST_33  H1    C15  C13  C2    180.00   0.0  0
 95J  CONST_34  H5    C22  C19  C11   180.00   0.0  0
 95J  CONST_35  N10   C3   N9   C7    180.00   0.0  0
 95J  CONST_36  S5    C3   N9   C7      0.00   0.0  0
 95J  CONST_37  H7    N9   C3   N10     0.00   0.0  0
 95J  CONST_38  O21   C7   N9   C3      0.00   0.0  0
 95J  CONST_39  N4    C7   N9   C3    180.00   0.0  0
 95J  CONST_40  S1    N4   C7   O21     0.00   0.0  0
 95J  CONST_41  S1    N4   C7   N9    180.00   0.0  0
 95J  CONST_42  H6    N4   C7   O21   180.00   0.0  0
 95J  Var_01    O17   S1   C2   C13  -155.83  30.0  3
 95J  Var_02    C2    S1   N4   C7     63.86  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
 95J  plan-1  C3    0.020
 95J  plan-1  C12   0.020
 95J  plan-1  C16   0.020
 95J  plan-1  N10   0.020
 95J  plan-1  N9    0.020
 95J  plan-1  S5    0.020
 95J  plan-1  BR23  0.020
 95J  plan-1  H3    0.020
 95J  plan-2  C8    0.020
 95J  plan-2  C11   0.020
 95J  plan-2  C19   0.020
 95J  plan-2  C22   0.020
 95J  plan-2  N14   0.020
 95J  plan-2  O20   0.020
 95J  plan-2  H4    0.020
 95J  plan-2  H5    0.020
 95J  plan-3  C8    0.020
 95J  plan-3  C2    0.020
 95J  plan-3  C11   0.020
 95J  plan-3  C15   0.020
 95J  plan-3  C13   0.020
 95J  plan-3  S1    0.020
 95J  plan-3  S6    0.020
 95J  plan-3  H1    0.020
 95J  plan-3  H2    0.020
 95J  plan-4  C7    0.020
 95J  plan-4  C3    0.020
 95J  plan-4  N4    0.020
 95J  plan-4  N9    0.020
 95J  plan-4  O21   0.020
 95J  plan-4  S1    0.020
 95J  plan-4  H6    0.020
 95J  plan-4  H7    0.020

