# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 21:48:46 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: ~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2ccc(CN[S](=O)(=O)c3ccccc3)cc2
#
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
 6Q0  6Q0  ~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide  ligand  42  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6Q0
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
 6Q0  C1   C  CR16  0  -0.235   6.0320   1.2533   1.6816
 6Q0  C2   C  CR16  0  -0.243   5.7131  -0.0955   1.7832
 6Q0  C3   C  CR16  0  -0.243   5.5317   2.0130   0.6334
 6Q0  C7   C  CR16  0  -0.289  -0.9397   0.8901   0.9201
 6Q0  C8   C  CR16  0  -0.236   4.8905  -0.6898   0.8395
 6Q0  C9   C  CR16  0  -0.234   4.7077   1.4308  -0.3195
 6Q0  C10  C  CR6   0   0.040  -3.0888   0.2048   0.0521
 6Q0  C11  C  CR5   0  -0.179  -4.5392   0.0672   0.2003
 6Q0  C12  C  CR6   0   0.090  -0.3091   0.4892  -0.2505
 6Q0  C13  C  CR6   0  -0.194   4.3951   0.0827  -0.2046
 6Q0  C14  C  CR5   0   0.251  -5.2686  -0.4808   1.2984
 6Q0  C15  C  CR5   0   0.420  -5.5124   0.4160  -0.6840
 6Q0  C16  C  CH3   0  -0.750  -4.7354  -1.0467   2.5659
 6Q0  C4   C  CR16  0  -0.306  -2.4483  -0.2114  -1.1179
 6Q0  C5   C  CR16  0  -0.298  -2.3129   0.7561   1.0692
 6Q0  C6   C  CR16  0  -0.257  -1.0800  -0.0670  -1.2681
 6Q0  C17  C  CH3   0  -0.762  -5.4808   1.0503  -2.0211
 6Q0  C18  C  CH2   0  -0.362   1.1746   0.6640  -0.4233
 6Q0  N19  N  N     0  -0.182  -6.5474  -0.4569   1.0642
 6Q0  N20  N  NC1   0  -0.719   1.7917  -0.6259  -0.7173
 6Q0  O21  O  OS    0  -0.653   3.2664   0.1777  -2.5623
 6Q0  O22  O  OS    0  -0.653   3.6454  -2.0728  -1.4960
 6Q0  O23  O  O     0  -0.345  -6.7039   0.1058  -0.1699
 6Q0  S24  S  S     0   1.370   3.2991  -0.6666  -1.3798
 6Q0  H1   H  HCR6  0   0.274   6.6749   1.7123   2.4209
 6Q0  H2   H  HCR6  0   0.274   6.1096  -0.6885   2.5962
 6Q0  H3   H  HCR6  0   0.274   5.7856   3.0611   0.5507
 6Q0  H4   H  HCR6  0   0.259  -0.3580   1.3216   1.7256
 6Q0  H5   H  HCR6  0   0.285   4.6482  -1.7411   0.9209
 6Q0  H6   H  HCR6  0   0.286   4.3260   2.0243  -1.1391
 6Q0  H7   H  HCH3  0   0.260  -4.2876  -0.2697   3.1859
 6Q0  H8   H  HCH3  0   0.265  -5.5274  -1.5232   3.1400
 6Q0  H9   H  HCH3  0   0.259  -3.9614  -1.7867   2.3631
 6Q0  H10  H  HCR6  0   0.256  -3.0234  -0.6678  -1.9138
 6Q0  H11  H  HCR6  0   0.252  -2.7815   1.1003   1.9819
 6Q0  H12  H  HCR6  0   0.257  -0.6068  -0.4003  -2.1835
 6Q0  H13  H  HCH3  0   0.272  -5.6336   0.3147  -2.8128
 6Q0  H14  H  HCH3  0   0.274  -6.2573   1.8092  -2.1160
 6Q0  H15  H  HCH3  0   0.265  -4.5156   1.5242  -2.1876
 6Q0  H16  H  HCH2  0   0.281   1.3634   1.3349  -1.2622
 6Q0  H17  H  HCH2  0   0.263   1.6039   1.1276   0.4705
 6Q0  H18  H  HNC1  0   0.415   1.6895  -1.3036   0.0316

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
 6Q0  N19  O23  aromatic  1.365  0.020  1.365
 6Q0  N19  C14  aromatic  1.300  0.020  1.300
 6Q0  O23  C15  aromatic  1.334  0.020  1.334
 6Q0  C16  C14  single    1.487  0.020  1.487
 6Q0  C14  C11  aromatic  1.428  0.020  1.428
 6Q0  C15  C11  aromatic  1.360  0.020  1.360
 6Q0  C15  C17  single    1.480  0.020  1.480
 6Q0  C11  C10  single    1.464  0.020  1.464
 6Q0  C10  C4   aromatic  1.397  0.020  1.397
 6Q0  C10  C5   aromatic  1.393  0.020  1.393
 6Q0  C4   C6   aromatic  1.384  0.020  1.384
 6Q0  C5   C7   aromatic  1.388  0.020  1.388
 6Q0  C1   C2   aromatic  1.390  0.020  1.390
 6Q0  C1   C3   aromatic  1.388  0.020  1.388
 6Q0  C6   C12  aromatic  1.393  0.020  1.393
 6Q0  C7   C12  aromatic  1.389  0.020  1.389
 6Q0  C2   C8   aromatic  1.386  0.020  1.386
 6Q0  C3   C9   aromatic  1.388  0.020  1.388
 6Q0  C12  C18  single    1.504  0.020  1.504
 6Q0  C8   C13  aromatic  1.390  0.020  1.390
 6Q0  C9   C13  aromatic  1.389  0.020  1.389
 6Q0  C13  S24  single    1.773  0.020  1.773
 6Q0  C18  N20  single    1.460  0.020  1.460
 6Q0  N20  S24  single    1.647  0.020  1.647
 6Q0  S24  O21  double    1.453  0.020  1.453
 6Q0  S24  O22  double    1.453  0.020  1.453
 6Q0  C1   H1   single    0.930  0.020  1.080
 6Q0  C2   H2   single    0.930  0.020  1.080
 6Q0  C3   H3   single    0.930  0.020  1.080
 6Q0  C7   H4   single    0.930  0.020  1.080
 6Q0  C8   H5   single    0.930  0.020  1.080
 6Q0  C9   H6   single    0.930  0.020  1.080
 6Q0  C16  H7   single    0.970  0.020  1.090
 6Q0  C16  H8   single    0.970  0.020  1.090
 6Q0  C16  H9   single    0.970  0.020  1.090
 6Q0  C4   H10  single    0.930  0.020  1.080
 6Q0  C5   H11  single    0.930  0.020  1.080
 6Q0  C6   H12  single    0.930  0.020  1.080
 6Q0  C17  H13  single    0.970  0.020  1.090
 6Q0  C17  H14  single    0.970  0.020  1.090
 6Q0  C17  H15  single    0.970  0.020  1.090
 6Q0  C18  H16  single    0.970  0.020  1.090
 6Q0  C18  H17  single    0.970  0.020  1.090
 6Q0  N20  H18  single    0.890  0.020  1.040

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
 6Q0  H1   C1   C3   119.87  3.000
 6Q0  H1   C1   C2   119.88  3.000
 6Q0  C3   C1   C2   120.25  3.000
 6Q0  H2   C2   C8   119.62  3.000
 6Q0  H2   C2   C1   120.20  3.000
 6Q0  C8   C2   C1   120.17  3.000
 6Q0  H3   C3   C9   119.56  3.000
 6Q0  H3   C3   C1   120.24  3.000
 6Q0  C9   C3   C1   120.20  3.000
 6Q0  H4   C7   C5   119.34  3.000
 6Q0  H4   C7   C12  119.87  3.000
 6Q0  C5   C7   C12  120.79  3.000
 6Q0  H5   C8   C13  121.11  3.000
 6Q0  H5   C8   C2   119.90  3.000
 6Q0  C13  C8   C2   118.99  3.000
 6Q0  H6   C9   C13  121.07  3.000
 6Q0  H6   C9   C3   119.98  3.000
 6Q0  C13  C9   C3   118.95  3.000
 6Q0  C5   C10  C4   118.29  3.000
 6Q0  C5   C10  C11  121.00  3.000
 6Q0  C4   C10  C11  120.72  3.000
 6Q0  C15  C11  C14  103.47  3.000
 6Q0  C15  C11  C10  128.22  3.000
 6Q0  C14  C11  C10  128.31  3.000
 6Q0  C18  C12  C6   120.57  3.000
 6Q0  C18  C12  C7   120.75  3.000
 6Q0  C6   C12  C7   118.68  3.000
 6Q0  S24  C13  C9   119.64  3.000
 6Q0  S24  C13  C8   118.90  3.000
 6Q0  C9   C13  C8   121.43  3.000
 6Q0  N19  C14  C16  120.88  3.000
 6Q0  C16  C14  C11  128.21  3.000
 6Q0  N19  C14  C11  110.91  3.000
 6Q0  O23  C15  C17  117.82  3.000
 6Q0  C17  C15  C11  132.98  3.000
 6Q0  O23  C15  C11  109.19  3.000
 6Q0  H9   C16  H8   108.53  3.000
 6Q0  H9   C16  H7   107.33  3.000
 6Q0  H8   C16  H7   108.12  3.000
 6Q0  H9   C16  C14  110.76  3.000
 6Q0  H8   C16  C14  110.82  3.000
 6Q0  H7   C16  C14  111.15  3.000
 6Q0  H10  C4   C6   119.29  3.000
 6Q0  H10  C4   C10  119.84  3.000
 6Q0  C6   C4   C10  120.87  3.000
 6Q0  H11  C5   C10  120.03  3.000
 6Q0  H11  C5   C7   119.23  3.000
 6Q0  C10  C5   C7   120.73  3.000
 6Q0  H12  C6   C4   119.45  3.000
 6Q0  H12  C6   C12  119.91  3.000
 6Q0  C4   C6   C12  120.64  3.000
 6Q0  H15  C17  H14  108.39  3.000
 6Q0  H15  C17  H13  107.87  3.000
 6Q0  H14  C17  H13  107.84  3.000
 6Q0  H15  C17  C15  110.10  3.000
 6Q0  H14  C17  C15  111.21  3.000
 6Q0  H13  C17  C15  111.31  3.000
 6Q0  H17  C18  H16  107.44  3.000
 6Q0  H17  C18  N20  111.89  3.000
 6Q0  H16  C18  N20  108.39  3.000
 6Q0  H17  C18  C12  110.02  3.000
 6Q0  H16  C18  C12  109.31  3.000
 6Q0  N20  C18  C12  109.72  3.000
 6Q0  O23  N19  C14  106.45  3.000
 6Q0  H18  N20  S24  111.86  3.000
 6Q0  H18  N20  C18  113.50  3.000
 6Q0  S24  N20  C18  119.32  3.000
 6Q0  N19  O23  C15  109.98  3.000
 6Q0  O22  S24  O21  120.17  3.000
 6Q0  O22  S24  N20  105.92  3.000
 6Q0  O21  S24  N20  107.00  3.000
 6Q0  O22  S24  C13  108.35  3.000
 6Q0  O21  S24  C13  107.92  3.000
 6Q0  N20  S24  C13  106.78  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
 6Q0  CONST_01  C13  C8   C2   C1     0.00   0.0  0
 6Q0  CONST_02  C13  C9   C3   C1     0.00   0.0  0
 6Q0  CONST_03  C9   C3   C1   C2     0.00   0.0  0
 6Q0  CONST_04  C9   C13  C8   C2     0.00   0.0  0
 6Q0  CONST_05  C8   C2   C1   C3     0.00   0.0  0
 6Q0  CONST_06  C8   C13  C9   C3     0.00   0.0  0
 6Q0  CONST_07  C11  C10  C5   C7   180.00   0.0  0
 6Q0  CONST_08  C4   C10  C5   C7     0.00   0.0  0
 6Q0  CONST_09  C4   C6   C12  C7     0.00   0.0  0
 6Q0  CONST_10  N19  C14  C11  C10  180.00   0.0  0
 6Q0  CONST_11  O23  C15  C11  C10  180.00   0.0  0
 6Q0  CONST_12  C12  C6   C4   C10    0.00   0.0  0
 6Q0  CONST_13  C12  C7   C5   C10    0.00   0.0  0
 6Q0  CONST_14  O23  N19  C14  C11    0.00   0.0  0
 6Q0  CONST_15  N19  O23  C15  C11    0.00   0.0  0
 6Q0  CONST_16  C6   C4   C10  C11  180.00   0.0  0
 6Q0  CONST_17  C15  O23  N19  C14    0.00   0.0  0
 6Q0  CONST_18  O23  C15  C11  C14    0.00   0.0  0
 6Q0  CONST_21  N19  C14  C11  C15    0.00   0.0  0
 6Q0  CONST_24  C6   C4   C10  C5     0.00   0.0  0
 6Q0  CONST_25  C6   C12  C7   C5     0.00   0.0  0
 6Q0  CONST_26  S24  C13  C8   C2   180.00   0.0  0
 6Q0  CONST_27  S24  C13  C9   C3   180.00   0.0  0
 6Q0  CONST_28  C16  C14  C11  C10    0.00   0.0  0
 6Q0  CONST_29  C17  C15  C11  C10    0.00   0.0  0
 6Q0  CONST_30  C17  C15  C11  C14  180.00   0.0  0
 6Q0  CONST_31  C16  C14  C11  C15  180.00   0.0  0
 6Q0  CONST_32  O23  N19  C14  C16  180.00   0.0  0
 6Q0  CONST_33  C18  C12  C6   C4   180.00   0.0  0
 6Q0  CONST_34  C18  C12  C7   C5   180.00   0.0  0
 6Q0  CONST_35  N19  O23  C15  C17  180.00   0.0  0
 6Q0  CONST_36  H5   C8   C2   C1   180.00   0.0  0
 6Q0  CONST_37  H6   C9   C3   C1   180.00   0.0  0
 6Q0  CONST_38  H3   C3   C1   C2   180.00   0.0  0
 6Q0  CONST_39  H2   C2   C1   C3   180.00   0.0  0
 6Q0  CONST_40  H12  C6   C12  C7   180.00   0.0  0
 6Q0  CONST_41  H1   C1   C2   C8   180.00   0.0  0
 6Q0  CONST_42  H4   C7   C5   C10  180.00   0.0  0
 6Q0  CONST_43  H10  C4   C10  C11    0.00   0.0  0
 6Q0  CONST_44  H11  C5   C10  C11    0.00   0.0  0
 6Q0  Var_01    N20  C18  C12  C7   123.30  30.0  2
 6Q0  Var_02    N20  S24  C13  C8    83.03  30.0  2
 6Q0  Var_03    H7   C16  C14  C11   68.45  30.0  2
 6Q0  Var_04    H13  C17  C15  C11  102.81  30.0  2
 6Q0  Var_05    S24  N20  C18  C12  162.09  30.0  3
 6Q0  Var_06    C18  N20  S24  C13   62.38  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
 6Q0  plan-1  C10  0.020
 6Q0  plan-1  C11  0.020
 6Q0  plan-1  C14  0.020
 6Q0  plan-1  C15  0.020
 6Q0  plan-1  C16  0.020
 6Q0  plan-1  C17  0.020
 6Q0  plan-1  N19  0.020
 6Q0  plan-1  O23  0.020
 6Q0  plan-2  C1   0.020
 6Q0  plan-2  C2   0.020
 6Q0  plan-2  C3   0.020
 6Q0  plan-2  C8   0.020
 6Q0  plan-2  C9   0.020
 6Q0  plan-2  C13  0.020
 6Q0  plan-2  S24  0.020
 6Q0  plan-2  H1   0.020
 6Q0  plan-2  H2   0.020
 6Q0  plan-2  H3   0.020
 6Q0  plan-2  H5   0.020
 6Q0  plan-2  H6   0.020
 6Q0  plan-3  C7   0.020
 6Q0  plan-3  C10  0.020
 6Q0  plan-3  C11  0.020
 6Q0  plan-3  C12  0.020
 6Q0  plan-3  C4   0.020
 6Q0  plan-3  C5   0.020
 6Q0  plan-3  C6   0.020
 6Q0  plan-3  C18  0.020
 6Q0  plan-3  H4   0.020
 6Q0  plan-3  H10  0.020
 6Q0  plan-3  H11  0.020
 6Q0  plan-3  H12  0.020

