# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 20:58:46 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O
#
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
 COX  COX  4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide  ligand  36  22  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_COX
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
 COX  S1    S  S     0   1.364  -4.2187  -0.4399   0.0505
 COX  O1    O  OS    0  -0.656  -4.7946  -0.1513   1.3525
 COX  O2    O  OS    0  -0.656  -4.2582  -1.7904  -0.4840
 COX  N1    N  NC2   0  -0.879  -5.0132   0.5105  -1.0286
 COX  C1    C  CR6   0  -0.221  -2.5246   0.0842   0.0766
 COX  C2    C  CR16  0  -0.213  -1.6244  -0.4699  -0.8249
 COX  C3    C  CR16  0  -0.292  -0.3103  -0.0389  -0.8198
 COX  C4    C  CR6   0   0.036   0.1201   0.9343   0.0841
 COX  C5    C  CR16  0  -0.305  -0.7995   1.4678   0.9865
 COX  C6    C  CR16  0  -0.214  -2.1211   1.0525   0.9841
 COX  C7    C  CR5   0  -0.172   1.5100   1.3911   0.0775
 COX  C8    C  CR5   0   0.422   1.9626   2.6750   0.0701
 COX  C9    C  CH3   0  -0.765   1.2774   3.9861   0.0903
 COX  O3    O  O     0  -0.335   3.2939   2.6678   0.0099
 COX  N2    N  N     0  -0.170   3.7575   1.3889  -0.0172
 COX  C10   C  CR5   0   0.257   2.7087   0.6174   0.0164
 COX  C11   C  CR6   0   0.028   2.8631  -0.8424   0.0041
 COX  C12   C  CR16  0  -0.284   3.8124  -1.4417  -0.8224
 COX  C13   C  CR16  0  -0.242   3.9683  -2.8198  -0.8212
 COX  C14   C  CR16  0  -0.256   3.1798  -3.6103   0.0051
 COX  C15   C  CR16  0  -0.239   2.2355  -3.0176   0.8333
 COX  C16   C  CR16  0  -0.288   2.0760  -1.6403   0.8333
 COX  HN11  H  HNC2  0   0.417  -4.7116   0.3858  -1.9884
 COX  HN12  H  HNC2  0   0.418  -5.0331   1.4913  -0.7727
 COX  H2    H  HCR6  0   0.287  -1.9333  -1.2305  -1.5291
 COX  H3    H  HCR6  0   0.270   0.3845  -0.4646  -1.5314
 COX  H5    H  HCR6  0   0.272  -0.4812   2.1994   1.7177
 COX  H6    H  HCR6  0   0.287  -2.8150   1.4773   1.6964
 COX  H91   H  HCH3  0   0.279   1.7420   4.6835  -0.6059
 COX  H92   H  HCH3  0   0.268   0.2321   3.8672  -0.1864
 COX  H93   H  HCH3  0   0.278   1.3126   4.4321   1.0856
 COX  H12   H  HCR6  0   0.259   4.4197  -0.8286  -1.4756
 COX  H13   H  HCR6  0   0.263   4.7044  -3.2779  -1.4689
 COX  H14   H  HCR6  0   0.263   3.3020  -4.6856   0.0038
 COX  H15   H  HCR6  0   0.263   1.6238  -3.6282   1.4840
 COX  H16   H  HCR6  0   0.261   1.3459  -1.1869   1.4914

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
 COX  S1   O1    double    1.453  0.020  1.453
 COX  S1   O2    double    1.453  0.020  1.453
 COX  S1   N1    single    1.643  0.020  1.643
 COX  S1   C1    single    1.773  0.020  1.773
 COX  N1   HN11  single    0.890  0.020  1.040
 COX  N1   HN12  single    0.890  0.020  1.040
 COX  C1   C2    aromatic  1.389  0.020  1.389
 COX  C1   C6    aromatic  1.387  0.020  1.387
 COX  C2   C3    aromatic  1.383  0.020  1.383
 COX  C2   H2    single    0.930  0.020  1.080
 COX  C3   C4    aromatic  1.396  0.020  1.396
 COX  C3   H3    single    0.930  0.020  1.080
 COX  C4   C5    aromatic  1.394  0.020  1.394
 COX  C4   C7    single    1.463  0.020  1.463
 COX  C5   C6    aromatic  1.385  0.020  1.385
 COX  C5   H5    single    0.930  0.020  1.080
 COX  C6   H6    single    0.930  0.020  1.080
 COX  C7   C8    aromatic  1.361  0.020  1.361
 COX  C7   C10   aromatic  1.428  0.020  1.428
 COX  C8   C9    single    1.479  0.020  1.479
 COX  C8   O3    aromatic  1.333  0.020  1.333
 COX  C9   H91   single    0.970  0.020  1.090
 COX  C9   H92   single    0.970  0.020  1.090
 COX  C9   H93   single    0.970  0.020  1.090
 COX  O3   N2    aromatic  1.361  0.020  1.361
 COX  N2   C10   aromatic  1.302  0.020  1.302
 COX  C10  C11   single    1.468  0.020  1.468
 COX  C11  C12   aromatic  1.394  0.020  1.394
 COX  C11  C16   aromatic  1.394  0.020  1.394
 COX  C12  C13   aromatic  1.387  0.020  1.387
 COX  C12  H12   single    0.930  0.020  1.080
 COX  C13  C14   aromatic  1.389  0.020  1.389
 COX  C13  H13   single    0.930  0.020  1.080
 COX  C14  C15   aromatic  1.389  0.020  1.389
 COX  C14  H14   single    0.930  0.020  1.080
 COX  C15  C16   aromatic  1.386  0.020  1.386
 COX  C15  H15   single    0.930  0.020  1.080
 COX  C16  H16   single    0.930  0.020  1.080

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
 COX  C1    S1   N1    107.50  3.000
 COX  C1    S1   O2    107.82  3.000
 COX  N1    S1   O2    106.43  3.000
 COX  C1    S1   O1    107.87  3.000
 COX  N1    S1   O1    106.38  3.000
 COX  O2    S1   O1    120.24  3.000
 COX  HN12  N1   HN11  111.33  3.000
 COX  HN12  N1   S1    113.79  3.000
 COX  HN11  N1   S1    114.00  3.000
 COX  C6    C1   C2    120.96  3.000
 COX  C6    C1   S1    119.59  3.000
 COX  C2    C1   S1    119.44  3.000
 COX  H2    C2   C3    119.53  3.000
 COX  H2    C2   C1    121.19  3.000
 COX  C3    C2   C1    119.27  3.000
 COX  H3    C3   C4    120.14  3.000
 COX  H3    C3   C2    119.03  3.000
 COX  C4    C3   C2    120.83  3.000
 COX  C7    C4   C5    120.66  3.000
 COX  C7    C4   C3    120.50  3.000
 COX  C5    C4   C3    118.84  3.000
 COX  H5    C5   C6    118.98  3.000
 COX  H5    C5   C4    120.13  3.000
 COX  C6    C5   C4    120.88  3.000
 COX  H6    C6   C5    119.55  3.000
 COX  H6    C6   C1    121.24  3.000
 COX  C5    C6   C1    119.20  3.000
 COX  C10   C7   C8    103.39  3.000
 COX  C10   C7   C4    128.94  3.000
 COX  C8    C7   C4    127.61  3.000
 COX  O3    C8   C9    117.91  3.000
 COX  O3    C8   C7    109.10  3.000
 COX  C9    C8   C7    132.97  3.000
 COX  H93   C9   H92   107.92  3.000
 COX  H93   C9   H91   107.90  3.000
 COX  H92   C9   H91   108.49  3.000
 COX  H93   C9   C8    111.09  3.000
 COX  H92   C9   C8    110.17  3.000
 COX  H91   C9   C8    111.16  3.000
 COX  N2    O3   C8    110.27  3.000
 COX  C10   N2   O3    106.38  3.000
 COX  C11   C10  N2    120.27  3.000
 COX  C11   C10  C7    128.86  3.000
 COX  N2    C10  C7    110.86  3.000
 COX  C16   C11  C12   119.41  3.000
 COX  C16   C11  C10   120.31  3.000
 COX  C12   C11  C10   120.27  3.000
 COX  H12   C12  C13   120.02  3.000
 COX  H12   C12  C11   119.76  3.000
 COX  C13   C12  C11   120.21  3.000
 COX  H13   C13  C14   120.09  3.000
 COX  H13   C13  C12   119.77  3.000
 COX  C14   C13  C12   120.15  3.000
 COX  H14   C14  C15   120.10  3.000
 COX  H14   C14  C13   120.04  3.000
 COX  C15   C14  C13   119.86  3.000
 COX  H15   C15  C16   119.71  3.000
 COX  H15   C15  C14   120.15  3.000
 COX  C16   C15  C14   120.14  3.000
 COX  H16   C16  C15   119.58  3.000
 COX  H16   C16  C11   120.17  3.000
 COX  C15   C16  C11   120.24  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
 COX  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 COX  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 COX  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 COX  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 COX  CONST_05  C7    C4   C3   C2    180.00   0.0  0
 COX  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 COX  CONST_07  C6    C5   C4   C3      0.00   0.0  0
 COX  CONST_10  O3    C8   C7   C4    180.00   0.0  0
 COX  CONST_11  N2    C10  C7   C4    180.00   0.0  0
 COX  CONST_12  C11   C10  C7   C4      0.00   0.0  0
 COX  CONST_15  C7    C4   C5   C6    180.00   0.0  0
 COX  CONST_16  N2    O3   C8   C7      0.00   0.0  0
 COX  CONST_17  O3    N2   C10  C7      0.00   0.0  0
 COX  CONST_20  N2    C10  C7   C8      0.00   0.0  0
 COX  CONST_21  C11   C10  C7   C8    180.00   0.0  0
 COX  CONST_22  C10   N2   O3   C8      0.00   0.0  0
 COX  CONST_23  C10   C7   C8   O3      0.00   0.0  0
 COX  CONST_24  C11   C10  N2   O3    180.00   0.0  0
 COX  CONST_27  C13   C12  C11  C10   180.00   0.0  0
 COX  CONST_28  C15   C16  C11  C10   180.00   0.0  0
 COX  CONST_29  C14   C13  C12  C11     0.00   0.0  0
 COX  CONST_30  C14   C15  C16  C11     0.00   0.0  0
 COX  CONST_31  C15   C16  C11  C12     0.00   0.0  0
 COX  CONST_32  C15   C14  C13  C12     0.00   0.0  0
 COX  CONST_33  C16   C11  C12  C13     0.00   0.0  0
 COX  CONST_34  C16   C15  C14  C13     0.00   0.0  0
 COX  CONST_35  C3    C2   C1   S1    180.00   0.0  0
 COX  CONST_36  C5    C6   C1   S1    180.00   0.0  0
 COX  CONST_37  C9    C8   C7   C4      0.00   0.0  0
 COX  CONST_38  C10   C7   C8   C9    180.00   0.0  0
 COX  CONST_39  N2    O3   C8   C9    180.00   0.0  0
 COX  CONST_40  H3    C3   C2   C1    180.00   0.0  0
 COX  CONST_41  H5    C5   C6   C1    180.00   0.0  0
 COX  CONST_42  H6    C6   C1   C2    180.00   0.0  0
 COX  CONST_43  H2    C2   C3   C4    180.00   0.0  0
 COX  CONST_44  H12   C12  C11  C10     0.00   0.0  0
 COX  CONST_45  H16   C16  C11  C10     0.00   0.0  0
 COX  CONST_46  H13   C13  C12  C11   180.00   0.0  0
 COX  CONST_47  H15   C15  C16  C11   180.00   0.0  0
 COX  CONST_48  H14   C14  C13  C12   180.00   0.0  0
 COX  Var_01    C2    C1   S1   O1    157.72  30.0  2
 COX  Var_02    H91   C9   C8   C7   -137.48  30.0  2
 COX  Var_03    HN11  N1   S1   C1     65.86  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
 COX  plan-1  C4   0.020
 COX  plan-1  C7   0.020
 COX  plan-1  C8   0.020
 COX  plan-1  C9   0.020
 COX  plan-1  O3   0.020
 COX  plan-1  N2   0.020
 COX  plan-1  C10  0.020
 COX  plan-1  C11  0.020
 COX  plan-2  S1   0.020
 COX  plan-2  C1   0.020
 COX  plan-2  C2   0.020
 COX  plan-2  C3   0.020
 COX  plan-2  C4   0.020
 COX  plan-2  C5   0.020
 COX  plan-2  C6   0.020
 COX  plan-2  C7   0.020
 COX  plan-2  H2   0.020
 COX  plan-2  H3   0.020
 COX  plan-2  H5   0.020
 COX  plan-2  H6   0.020
 COX  plan-3  C10  0.020
 COX  plan-3  C11  0.020
 COX  plan-3  C12  0.020
 COX  plan-3  C13  0.020
 COX  plan-3  C14  0.020
 COX  plan-3  C15  0.020
 COX  plan-3  C16  0.020
 COX  plan-3  H12  0.020
 COX  plan-3  H13  0.020
 COX  plan-3  H14  0.020
 COX  plan-3  H15  0.020
 COX  plan-3  H16  0.020

