# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 04:54:22 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
#
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
 CEL  CEL  4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide  ligand  40  26  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CEL
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
 CEL  S1    S  S     0   1.366  -1.2349   0.1998  -4.7305
 CEL  C15   C  CR6   0  -0.201  -1.0050   0.1290  -2.9746
 CEL  C14   C  CR16  0  -0.232  -1.6725  -0.8351  -2.2346
 CEL  C13   C  CR16  0  -0.253  -1.4897  -0.8813  -0.8623
 CEL  C12   C  CR6   0   0.315  -0.6417   0.0333  -0.2561
 CEL  C17   C  CR16  0  -0.246   0.0221   1.0009  -0.9994
 CEL  C16   C  CR16  0  -0.220  -0.1590   1.0485  -2.3696
 CEL  N2    N  NR5   0  -0.456  -0.4623  -0.0186   1.1451
 CEL  C3    C  CR5   0   0.446   0.7058  -0.0053   1.8475
 CEL  C5    C  CR6   0   0.016   2.0368  -0.0831   1.2450
 CEL  C10   C  CR16  0  -0.262   2.3259  -0.9981   0.2333
 CEL  C9    C  CR16  0  -0.283   3.6030  -1.0772  -0.2959
 CEL  C8    C  CR6   0   0.095   4.6289  -0.2540   0.1649
 CEL  C11   C  CH3   0  -0.721   6.0033  -0.3256  -0.4307
 CEL  C7    C  CR16  0  -0.283   4.3341   0.6503   1.1831
 CEL  C6    C  CR16  0  -0.276   3.0582   0.7384   1.7168
 CEL  C2    C  CR15  0  -0.557   0.3450   0.0243   3.1740
 CEL  C1    C  CR5   0  -0.009  -1.0564   0.0153   3.1534
 CEL  C4    C  CT    0   1.078  -1.9702   0.0311   4.3252
 CEL  F3    F  F     0  -0.304  -3.2506   0.0190   3.9598
 CEL  F2    F  F     0  -0.314  -1.7642  -1.0279   5.1193
 CEL  F1    F  F     0  -0.314  -1.7730   1.1191   5.0813
 CEL  N1    N  N     0  -0.274  -1.5340  -0.0127   1.9300
 CEL  N3    N  NC2   0  -0.888  -2.3935   1.3686  -4.8481
 CEL  O2    O  OS    0  -0.662  -0.0422   0.7565  -5.3503
 CEL  O1    O  OS    0  -0.647  -1.7006  -1.1093  -5.1653
 CEL  H14C  H  HCR6  0   0.293  -2.3220  -1.5563  -2.7109
 CEL  H13C  H  HCR6  0   0.291  -1.9923  -1.6345  -0.2717
 CEL  H17C  H  HCR6  0   0.297   0.6664   1.7219  -0.5152
 CEL  H16C  H  HCR6  0   0.294   0.3525   1.8041  -2.9496
 CEL  H10C  H  HCR6  0   0.261   1.5606  -1.6696  -0.1350
 CEL  HC9   H  HCR6  0   0.255   3.8047  -1.8011  -1.0762
 CEL  H111  H  HCH3  0   0.253   6.1114   0.3928  -1.2460
 CEL  H112  H  HCH3  0   0.246   6.7712  -0.0951   0.3074
 CEL  H113  H  HCH3  0   0.246   6.2105  -1.3138  -0.8399
 CEL  HC7   H  HCR6  0   0.254   5.1118   1.3003   1.5655
 CEL  HC6   H  HCR6  0   0.259   2.8560   1.4584   2.4999
 CEL  HC2   H  HCR5  0   0.295   1.0058   0.0143   4.0250
 CEL  HN31  H  HNC2  0   0.422  -2.4159   1.7804  -5.7766
 CEL  HN32  H  HNC2  0   0.418  -3.3169   1.0388  -4.5861

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
 CEL  S1   C15   single    1.772  0.020  1.772
 CEL  S1   N3    single    1.650  0.020  1.650
 CEL  S1   O2    double    1.455  0.020  1.455
 CEL  S1   O1    double    1.456  0.020  1.456
 CEL  C15  C14   aromatic  1.387  0.020  1.387
 CEL  C15  C16   aromatic  1.388  0.020  1.388
 CEL  C14  C13   aromatic  1.385  0.020  1.385
 CEL  C14  H14C  single    0.930  0.020  1.080
 CEL  C13  C12   aromatic  1.387  0.020  1.387
 CEL  C13  H13C  single    0.930  0.020  1.080
 CEL  C12  C17   aromatic  1.389  0.020  1.389
 CEL  C12  N2    single    1.414  0.020  1.414
 CEL  C17  C16   aromatic  1.383  0.020  1.383
 CEL  C17  H17C  single    0.930  0.020  1.080
 CEL  C16  H16C  single    0.930  0.020  1.080
 CEL  N2   C3    aromatic  1.363  0.020  1.363
 CEL  N2   N1    aromatic  1.328  0.020  1.328
 CEL  C3   C5    single    1.463  0.020  1.463
 CEL  C3   C2    aromatic  1.375  0.020  1.375
 CEL  C5   C10   aromatic  1.394  0.020  1.394
 CEL  C5   C6    aromatic  1.393  0.020  1.393
 CEL  C10  C9    aromatic  1.385  0.020  1.385
 CEL  C10  H10C  single    0.930  0.020  1.080
 CEL  C9   C8    aromatic  1.394  0.020  1.394
 CEL  C9   HC9   single    0.930  0.020  1.080
 CEL  C8   C11   single    1.500  0.020  1.500
 CEL  C8   C7    aromatic  1.393  0.020  1.393
 CEL  C11  H111  single    0.970  0.020  1.090
 CEL  C11  H112  single    0.970  0.020  1.090
 CEL  C11  H113  single    0.970  0.020  1.090
 CEL  C7   C6    aromatic  1.386  0.020  1.386
 CEL  C7   HC7   single    0.930  0.020  1.080
 CEL  C6   HC6   single    0.930  0.020  1.080
 CEL  C2   C1    aromatic  1.402  0.020  1.402
 CEL  C2   HC2   single    0.930  0.020  1.080
 CEL  C1   C4    single    1.486  0.020  1.486
 CEL  C1   N1    aromatic  1.314  0.020  1.314
 CEL  C4   F3    single    1.332  0.020  1.332
 CEL  C4   F2    single    1.340  0.020  1.340
 CEL  C4   F1    single    1.339  0.020  1.339
 CEL  N3   HN31  single    0.890  0.020  1.040
 CEL  N3   HN32  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
 CEL  O1    S1   O2    118.63  3.000
 CEL  O1    S1   N3    113.02  3.000
 CEL  O2    S1   N3    105.92  3.000
 CEL  O1    S1   C15   107.54  3.000
 CEL  O2    S1   C15   109.33  3.000
 CEL  N3    S1   C15   100.95  3.000
 CEL  C16   C15  C14   121.42  3.000
 CEL  C16   C15  S1    118.97  3.000
 CEL  C14   C15  S1    119.61  3.000
 CEL  H14C  C14  C13   119.57  3.000
 CEL  H14C  C14  C15   121.19  3.000
 CEL  C13   C14  C15   119.23  3.000
 CEL  H13C  C13  C12   120.33  3.000
 CEL  H13C  C13  C14   120.20  3.000
 CEL  C12   C13  C14   119.46  3.000
 CEL  N2    C12  C17   119.69  3.000
 CEL  N2    C12  C13   119.13  3.000
 CEL  C17   C12  C13   121.18  3.000
 CEL  H17C  C17  C16   119.91  3.000
 CEL  H17C  C17  C12   120.63  3.000
 CEL  C16   C17  C12   119.45  3.000
 CEL  H16C  C16  C17   119.58  3.000
 CEL  H16C  C16  C15   121.15  3.000
 CEL  C17   C16  C15   119.26  3.000
 CEL  N1    N2   C3    112.76  3.000
 CEL  N1    N2   C12   118.88  3.000
 CEL  C3    N2   C12   128.26  3.000
 CEL  C2    C3   C5    129.58  3.000
 CEL  C2    C3   N2    105.82  3.000
 CEL  C5    C3   N2    124.53  3.000
 CEL  C6    C5   C10   118.72  3.000
 CEL  C6    C5   C3    119.75  3.000
 CEL  C10   C5   C3    121.49  3.000
 CEL  H10C  C10  C9    119.11  3.000
 CEL  H10C  C10  C5    120.48  3.000
 CEL  C9    C10  C5    120.40  3.000
 CEL  HC9   C9   C8    119.72  3.000
 CEL  HC9   C9   C10   119.02  3.000
 CEL  C8    C9   C10   121.25  3.000
 CEL  C7    C8   C11   121.01  3.000
 CEL  C7    C8   C9    117.98  3.000
 CEL  C11   C8   C9    121.00  3.000
 CEL  H113  C11  H112  108.20  3.000
 CEL  H113  C11  H111  107.30  3.000
 CEL  H112  C11  H111  107.26  3.000
 CEL  H113  C11  C8    111.52  3.000
 CEL  H112  C11  C8    111.51  3.000
 CEL  H111  C11  C8    110.84  3.000
 CEL  HC7   C7   C6    119.14  3.000
 CEL  HC7   C7   C8    119.70  3.000
 CEL  C6    C7   C8    121.16  3.000
 CEL  HC6   C6   C7    119.52  3.000
 CEL  HC6   C6   C5    120.00  3.000
 CEL  C7    C6   C5    120.48  3.000
 CEL  HC2   C2   C1    128.66  3.000
 CEL  HC2   C2   C3    126.93  3.000
 CEL  C1    C2   C3    104.36  3.000
 CEL  N1    C1   C4    120.73  3.000
 CEL  N1    C1   C2    112.17  3.000
 CEL  C4    C1   C2    127.10  3.000
 CEL  F1    C4   F2    106.55  3.000
 CEL  F1    C4   F3    107.69  3.000
 CEL  F2    C4   F3    107.65  3.000
 CEL  F1    C4   C1    111.30  3.000
 CEL  F2    C4   C1    111.37  3.000
 CEL  F3    C4   C1    112.01  3.000
 CEL  C1    N1   N2    104.89  3.000
 CEL  HN32  N3   HN31  110.33  3.000
 CEL  HN32  N3   S1    112.97  3.000
 CEL  HN31  N3   S1    111.58  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
 CEL  CONST_01  C12   C13  C14  C15    0.00   0.0  0
 CEL  CONST_02  C12   C17  C16  C15    0.00   0.0  0
 CEL  CONST_03  C17   C16  C15  C14    0.00   0.0  0
 CEL  CONST_04  C17   C12  C13  C14    0.00   0.0  0
 CEL  CONST_05  N2    C12  C13  C14  180.00   0.0  0
 CEL  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 CEL  CONST_07  C16   C17  C12  C13    0.00   0.0  0
 CEL  CONST_10  C5    C3   N2   C12    0.00   0.0  0
 CEL  CONST_11  C2    C3   N2   C12  180.00   0.0  0
 CEL  CONST_12  C1    N1   N2   C12  180.00   0.0  0
 CEL  CONST_15  N2    C12  C17  C16  180.00   0.0  0
 CEL  CONST_18  C1    C2   C3   N2     0.00   0.0  0
 CEL  CONST_19  C2    C1   N1   N2     0.00   0.0  0
 CEL  CONST_20  C1    N1   N2   C3     0.00   0.0  0
 CEL  CONST_21  C9    C10  C5   C3   180.00   0.0  0
 CEL  CONST_22  C7    C6   C5   C3   180.00   0.0  0
 CEL  CONST_23  N1    C1   C2   C3     0.00   0.0  0
 CEL  CONST_24  N1    N2   C3   C5   180.00   0.0  0
 CEL  CONST_25  C1    C2   C3   C5   180.00   0.0  0
 CEL  CONST_26  C8    C9   C10  C5     0.00   0.0  0
 CEL  CONST_27  C8    C7   C6   C5     0.00   0.0  0
 CEL  CONST_29  C7    C6   C5   C10    0.00   0.0  0
 CEL  CONST_30  C7    C8   C9   C10    0.00   0.0  0
 CEL  CONST_31  C6    C5   C10  C9     0.00   0.0  0
 CEL  CONST_32  C6    C7   C8   C9     0.00   0.0  0
 CEL  CONST_34  N1    N2   C3   C2     0.00   0.0  0
 CEL  CONST_35  C13   C14  C15  S1   180.00   0.0  0
 CEL  CONST_36  C17   C16  C15  S1   180.00   0.0  0
 CEL  CONST_37  C4    C1   N1   N2   180.00   0.0  0
 CEL  CONST_38  C4    C1   C2   C3   180.00   0.0  0
 CEL  CONST_39  C11   C8   C9   C10  180.00   0.0  0
 CEL  CONST_40  C6    C7   C8   C11  180.00   0.0  0
 CEL  CONST_41  H13C  C13  C14  C15  180.00   0.0  0
 CEL  CONST_42  H17C  C17  C16  C15  180.00   0.0  0
 CEL  CONST_43  H16C  C16  C15  C14  180.00   0.0  0
 CEL  CONST_44  H14C  C14  C13  C12  180.00   0.0  0
 CEL  CONST_45  HC2   C2   C3   N2   180.00   0.0  0
 CEL  CONST_46  H10C  C10  C5   C3     0.00   0.0  0
 CEL  CONST_47  HC6   C6   C5   C3     0.00   0.0  0
 CEL  CONST_48  HC9   C9   C10  C5   180.00   0.0  0
 CEL  CONST_49  HC7   C7   C6   C5   180.00   0.0  0
 CEL  Var_01    N3    S1   C15  C14   96.64  30.0  2
 CEL  Var_02    F3    C4   C1   C2   179.89  30.0  2
 CEL  Var_03    H111  C11  C8   C9    92.24  30.0  2
 CEL  Var_04    HN31  N3   S1   C15  159.41  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
 CEL  plan-1  C12   0.020
 CEL  plan-1  N2    0.020
 CEL  plan-1  C3    0.020
 CEL  plan-1  C5    0.020
 CEL  plan-1  C2    0.020
 CEL  plan-1  C1    0.020
 CEL  plan-1  C4    0.020
 CEL  plan-1  N1    0.020
 CEL  plan-1  HC2   0.020
 CEL  plan-2  S1    0.020
 CEL  plan-2  C15   0.020
 CEL  plan-2  C14   0.020
 CEL  plan-2  C13   0.020
 CEL  plan-2  C12   0.020
 CEL  plan-2  C17   0.020
 CEL  plan-2  C16   0.020
 CEL  plan-2  N2    0.020
 CEL  plan-2  H14C  0.020
 CEL  plan-2  H13C  0.020
 CEL  plan-2  H17C  0.020
 CEL  plan-2  H16C  0.020
 CEL  plan-3  C3    0.020
 CEL  plan-3  C5    0.020
 CEL  plan-3  C10   0.020
 CEL  plan-3  C9    0.020
 CEL  plan-3  C8    0.020
 CEL  plan-3  C11   0.020
 CEL  plan-3  C7    0.020
 CEL  plan-3  C6    0.020
 CEL  plan-3  H10C  0.020
 CEL  plan-3  HC9   0.020
 CEL  plan-3  HC7   0.020
 CEL  plan-3  HC6   0.020

