# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:45:08 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(c(C)c1C)[S](=O)(=O)Nc2c(C)nn(C)c2C
#
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
 VIQ  VIQ  4-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide  ligand  46  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VIQ
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
 VIQ  O2    O  OS    0  -0.637   1.0976  -2.1853  -1.4683
 VIQ  S     S  S     0   1.343   0.5725  -2.0572  -0.1220
 VIQ  O3    O  OS    0  -0.657   0.1835  -3.2777   0.5666
 VIQ  N1    N  NC1   0  -0.826   1.7855  -1.3756   0.7926
 VIQ  C1    C  CR5   0  -0.077   2.3016  -0.1404   0.3653
 VIQ  C2    C  CR5   0   0.455   1.8547   1.1315   0.6844
 VIQ  C6    C  CH3   0  -0.741   0.7652   1.5928   1.5797
 VIQ  N2    N  NR5   0  -0.323   2.6553   1.9685   0.0065
 VIQ  C3    C  CH3   0  -0.525   2.6182   3.4108   0.0377
 VIQ  N3    N  N     0  -0.311   3.5793   1.3320  -0.7240
 VIQ  C4    C  CR5   0   0.276   3.3818   0.0448  -0.5195
 VIQ  C5    C  CH3   0  -0.725   4.2028  -1.0002  -1.1892
 VIQ  C7    C  CR6   0  -0.364  -0.7854  -0.8999  -0.1371
 VIQ  C8    C  CR6   0   0.123  -1.6582  -0.8626   0.9746
 VIQ  C16   C  CH3   0  -0.736  -1.4189  -1.6403   2.2441
 VIQ  C9    C  CR6   0  -0.059  -2.7885  -0.0467   0.9412
 VIQ  C10   C  CH3   0  -0.746  -3.7876  -0.0422   2.0667
 VIQ  C11   C  CR6   0   0.423  -2.9819   0.7950  -0.1628
 VIQ  O1    O  O2    0  -0.463  -4.0660   1.5818  -0.1339
 VIQ  C15   C  CH3   0  -0.440  -4.3324   2.4377  -1.2292
 VIQ  C12   C  CR16  0  -0.464  -2.0695   0.8057  -1.2072
 VIQ  C13   C  CR6   0   0.180  -0.9634  -0.0356  -1.2287
 VIQ  C14   C  CH3   0  -0.724  -0.0685   0.1032  -2.4335
 VIQ  H1    H  HNC1  0   0.417   1.6898  -1.5289   1.7901
 VIQ  H61C  H  HCH3  0   0.268   1.1157   2.3458   2.2867
 VIQ  H62C  H  HCH3  0   0.262  -0.0633   2.0242   1.0148
 VIQ  H63C  H  HCH3  0   0.257   0.3708   0.7600   2.1574
 VIQ  H31C  H  HCH3  0   0.257   2.9352   3.7940   1.0074
 VIQ  H32C  H  HCH3  0   0.272   3.2927   3.7839  -0.7265
 VIQ  H33C  H  HCH3  0   0.256   1.6138   3.7741  -0.1734
 VIQ  H51C  H  HCH3  0   0.250   3.7323  -1.3364  -2.1135
 VIQ  H52C  H  HCH3  0   0.243   5.1931  -0.6206  -1.4351
 VIQ  H53C  H  HCH3  0   0.241   4.3149  -1.8740  -0.5492
 VIQ  H161  H  HCH3  0   0.232  -0.3677  -1.7561   2.4870
 VIQ  H162  H  HCH3  0   0.261  -1.8683  -1.1259   3.0886
 VIQ  H163  H  HCH3  0   0.269  -1.8519  -2.6396   2.1994
 VIQ  H101  H  HCH3  0   0.252  -3.4276   0.5292   2.9258
 VIQ  H102  H  HCH3  0   0.262  -4.7330   0.3971   1.7618
 VIQ  H103  H  HCH3  0   0.252  -3.9976  -1.0516   2.4175
 VIQ  H12   H  HCR6  0   0.282  -2.2063   1.4805  -2.0408
 VIQ  H151  H  HCH3  0   0.233  -3.5454   3.1833  -1.3634
 VIQ  H152  H  HCH3  0   0.234  -4.4560   1.8804  -2.1604
 VIQ  H153  H  HCH3  0   0.264  -5.2639   2.9478  -0.9982
 VIQ  H141  H  HCH3  0   0.256  -0.1116  -0.7698  -3.0805
 VIQ  H142  H  HCH3  0   0.244  -0.3917   0.9633  -3.0167
 VIQ  H143  H  HCH3  0   0.257   0.9735   0.2606  -2.1636

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
 VIQ  O2   S     double    1.451  0.020  1.451
 VIQ  S    O3    double    1.454  0.020  1.454
 VIQ  S    N1    single    1.665  0.020  1.665
 VIQ  S    C7    single    1.784  0.020  1.784
 VIQ  N1   C1    single    1.405  0.020  1.405
 VIQ  C1   C2    aromatic  1.385  0.020  1.385
 VIQ  C1   C4    aromatic  1.409  0.020  1.409
 VIQ  C2   C6    single    1.484  0.020  1.484
 VIQ  C2   N2    aromatic  1.342  0.020  1.342
 VIQ  N2   C3    single    1.443  0.020  1.443
 VIQ  N2   N3    aromatic  1.339  0.020  1.339
 VIQ  N3   C4    aromatic  1.318  0.020  1.318
 VIQ  C4   C5    single    1.488  0.020  1.488
 VIQ  C7   C8    aromatic  1.414  0.020  1.414
 VIQ  C7   C13   aromatic  1.404  0.020  1.404
 VIQ  C8   C16   single    1.508  0.020  1.508
 VIQ  C8   C9    aromatic  1.394  0.020  1.394
 VIQ  C9   C10   single    1.505  0.020  1.505
 VIQ  C9   C11   aromatic  1.402  0.020  1.402
 VIQ  C11  O1    single    1.340  0.020  1.340
 VIQ  C11  C12   aromatic  1.387  0.020  1.387
 VIQ  O1   C15   single    1.415  0.020  1.415
 VIQ  C12  C13   aromatic  1.390  0.020  1.390
 VIQ  C13  C14   single    1.507  0.020  1.507
 VIQ  N1   H1    single    0.890  0.020  1.040
 VIQ  C6   H61C  single    0.970  0.020  1.090
 VIQ  C6   H62C  single    0.970  0.020  1.090
 VIQ  C6   H63C  single    0.970  0.020  1.090
 VIQ  C3   H31C  single    0.970  0.020  1.090
 VIQ  C3   H32C  single    0.970  0.020  1.090
 VIQ  C3   H33C  single    0.970  0.020  1.090
 VIQ  C5   H51C  single    0.970  0.020  1.090
 VIQ  C5   H52C  single    0.970  0.020  1.090
 VIQ  C5   H53C  single    0.970  0.020  1.090
 VIQ  C16  H161  single    0.970  0.020  1.090
 VIQ  C16  H162  single    0.970  0.020  1.090
 VIQ  C16  H163  single    0.970  0.020  1.090
 VIQ  C10  H101  single    0.970  0.020  1.090
 VIQ  C10  H102  single    0.970  0.020  1.090
 VIQ  C10  H103  single    0.970  0.020  1.090
 VIQ  C12  H12   single    0.930  0.020  1.080
 VIQ  C15  H151  single    0.970  0.020  1.090
 VIQ  C15  H152  single    0.970  0.020  1.090
 VIQ  C15  H153  single    0.970  0.020  1.090
 VIQ  C14  H141  single    0.970  0.020  1.090
 VIQ  C14  H142  single    0.970  0.020  1.090
 VIQ  C14  H143  single    0.970  0.020  1.090

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
 VIQ  C7    S    N1    107.07  3.000
 VIQ  C7    S    O3    110.16  3.000
 VIQ  N1    S    O3    106.16  3.000
 VIQ  C7    S    O2    108.96  3.000
 VIQ  N1    S    O2    106.39  3.000
 VIQ  O3    S    O2    117.52  3.000
 VIQ  H1    N1   C1    117.82  3.000
 VIQ  H1    N1   S     114.20  3.000
 VIQ  C1    N1   S     117.41  3.000
 VIQ  C4    C1   C2    105.75  3.000
 VIQ  C4    C1   N1    126.03  3.000
 VIQ  C2    C1   N1    128.21  3.000
 VIQ  N2    C2   C6    123.29  3.000
 VIQ  N2    C2   C1    105.30  3.000
 VIQ  C6    C2   C1    131.40  3.000
 VIQ  H63C  C6   H62C  107.60  3.000
 VIQ  H63C  C6   H61C  107.51  3.000
 VIQ  H62C  C6   H61C  107.85  3.000
 VIQ  H63C  C6   C2    110.41  3.000
 VIQ  H62C  C6   C2    111.58  3.000
 VIQ  H61C  C6   C2    111.70  3.000
 VIQ  N3    N2   C3    120.31  3.000
 VIQ  N3    N2   C2    113.00  3.000
 VIQ  C3    N2   C2    126.66  3.000
 VIQ  H33C  C3   H32C  108.78  3.000
 VIQ  H33C  C3   H31C  108.88  3.000
 VIQ  H32C  C3   H31C  108.95  3.000
 VIQ  H33C  C3   N2    110.68  3.000
 VIQ  H32C  C3   N2    108.20  3.000
 VIQ  H31C  C3   N2    111.30  3.000
 VIQ  C4    N3   N2    106.03  3.000
 VIQ  C5    C4   N3    122.22  3.000
 VIQ  C5    C4   C1    127.84  3.000
 VIQ  N3    C4   C1    109.92  3.000
 VIQ  H53C  C5   H52C  108.60  3.000
 VIQ  H53C  C5   H51C  107.17  3.000
 VIQ  H52C  C5   H51C  107.96  3.000
 VIQ  H53C  C5   C4    110.84  3.000
 VIQ  H52C  C5   C4    111.02  3.000
 VIQ  H51C  C5   C4    111.10  3.000
 VIQ  C13   C7   C8    121.13  3.000
 VIQ  C13   C7   S     120.16  3.000
 VIQ  C8    C7   S     118.70  3.000
 VIQ  C9    C8   C16   116.78  3.000
 VIQ  C9    C8   C7    119.80  3.000
 VIQ  C16   C8   C7    123.39  3.000
 VIQ  H163  C16  H162  107.56  3.000
 VIQ  H163  C16  H161  107.23  3.000
 VIQ  H162  C16  H161  106.10  3.000
 VIQ  H163  C16  C8    112.04  3.000
 VIQ  H162  C16  C8    110.16  3.000
 VIQ  H161  C16  C8    113.41  3.000
 VIQ  C11   C9   C10   119.71  3.000
 VIQ  C11   C9   C8    118.82  3.000
 VIQ  C10   C9   C8    121.47  3.000
 VIQ  H103  C10  H102  107.31  3.000
 VIQ  H103  C10  H101  107.15  3.000
 VIQ  H102  C10  H101  107.21  3.000
 VIQ  H103  C10  C9    111.48  3.000
 VIQ  H102  C10  C9    111.67  3.000
 VIQ  H101  C10  C9    111.76  3.000
 VIQ  C12   C11  O1    122.96  3.000
 VIQ  C12   C11  C9    120.46  3.000
 VIQ  O1    C11  C9    116.57  3.000
 VIQ  C15   O1   C11   119.39  3.000
 VIQ  H153  C15  H152  108.89  3.000
 VIQ  H153  C15  H151  108.86  3.000
 VIQ  H152  C15  H151  108.97  3.000
 VIQ  H153  C15  O1    106.30  3.000
 VIQ  H152  C15  O1    111.87  3.000
 VIQ  H151  C15  O1    111.86  3.000
 VIQ  H12   C12  C13   117.81  3.000
 VIQ  H12   C12  C11   120.15  3.000
 VIQ  C13   C12  C11   122.04  3.000
 VIQ  C14   C13  C12   115.41  3.000
 VIQ  C14   C13  C7    127.09  3.000
 VIQ  C12   C13  C7    117.49  3.000
 VIQ  H143  C14  H142  107.65  3.000
 VIQ  H143  C14  H141  107.56  3.000
 VIQ  H142  C14  H141  107.70  3.000
 VIQ  H143  C14  C13   112.56  3.000
 VIQ  H142  C14  C13   108.95  3.000
 VIQ  H141  C14  C13   112.22  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
 VIQ  CONST_01  N3    N2   C2   C1     0.00   0.0  0
 VIQ  CONST_02  N2    N3   C4   C1     0.00   0.0  0
 VIQ  CONST_03  N3    C4   C1   C2     0.00   0.0  0
 VIQ  CONST_04  C4    N3   N2   C2     0.00   0.0  0
 VIQ  CONST_05  C4    C1   C2   N2     0.00   0.0  0
 VIQ  CONST_06  C11   C9   C8   C7     0.00   0.0  0
 VIQ  CONST_07  C11   C12  C13  C7     0.00   0.0  0
 VIQ  CONST_08  C12   C13  C7   C8     0.00   0.0  0
 VIQ  CONST_09  C12   C11  C9   C8     0.00   0.0  0
 VIQ  CONST_10  C13   C7   C8   C9     0.00   0.0  0
 VIQ  CONST_11  C13   C12  C11  C9     0.00   0.0  0
 VIQ  CONST_12  C9    C8   C7   S    180.00   0.0  0
 VIQ  CONST_13  C12   C13  C7   S    180.00   0.0  0
 VIQ  CONST_14  N2    C2   C1   N1   180.00   0.0  0
 VIQ  CONST_15  N3    C4   C1   N1   180.00   0.0  0
 VIQ  CONST_16  C3    N2   C2   C1   180.00   0.0  0
 VIQ  CONST_17  C5    C4   C1   C2   180.00   0.0  0
 VIQ  CONST_18  C4    C1   C2   C6   180.00   0.0  0
 VIQ  CONST_19  N3    N2   C2   C6   180.00   0.0  0
 VIQ  CONST_20  C5    C4   N3   N2   180.00   0.0  0
 VIQ  CONST_21  C4    N3   N2   C3   180.00   0.0  0
 VIQ  CONST_22  C10   C9   C8   C7   180.00   0.0  0
 VIQ  CONST_23  C14   C13  C7   C8   180.00   0.0  0
 VIQ  CONST_24  O1    C11  C9   C8   180.00   0.0  0
 VIQ  CONST_25  C13   C7   C8   C16  180.00   0.0  0
 VIQ  CONST_26  C11   C9   C8   C16  180.00   0.0  0
 VIQ  CONST_27  C12   C11  C9   C10  180.00   0.0  0
 VIQ  CONST_28  C14   C13  C12  C11  180.00   0.0  0
 VIQ  CONST_29  C13   C12  C11  O1   180.00   0.0  0
 VIQ  CONST_30  H12   C12  C13  C7   180.00   0.0  0
 VIQ  Var_01    C8    C7   S    O2   164.50  30.0  2
 VIQ  Var_02    C7    S    N1   C1   -59.68  30.0  2
 VIQ  Var_03    C12   C11  O1   C15    2.12  30.0  3
 VIQ  Var_04    H61C  C6   C2   C1   128.61  30.0  2
 VIQ  Var_05    H51C  C5   C4   C1    85.35  30.0  2
 VIQ  Var_06    H31C  C3   N2   C2    68.54  30.0  2
 VIQ  Var_07    H161  C16  C8   C7    32.87  30.0  2
 VIQ  Var_08    H141  C14  C13  C7    69.82  30.0  2
 VIQ  Var_09    H101  C10  C9   C8    77.35  30.0  2
 VIQ  Var_10    H151  C15  O1   C11  -62.97  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
 VIQ  plan-1  N1   0.020
 VIQ  plan-1  C1   0.020
 VIQ  plan-1  C2   0.020
 VIQ  plan-1  C6   0.020
 VIQ  plan-1  N2   0.020
 VIQ  plan-1  C3   0.020
 VIQ  plan-1  N3   0.020
 VIQ  plan-1  C4   0.020
 VIQ  plan-1  C5   0.020
 VIQ  plan-2  S    0.020
 VIQ  plan-2  C7   0.020
 VIQ  plan-2  C8   0.020
 VIQ  plan-2  C16  0.020
 VIQ  plan-2  C9   0.020
 VIQ  plan-2  C10  0.020
 VIQ  plan-2  C11  0.020
 VIQ  plan-2  O1   0.020
 VIQ  plan-2  C12  0.020
 VIQ  plan-2  C13  0.020
 VIQ  plan-2  C14  0.020
 VIQ  plan-2  H12  0.020
 VIQ  plan-3  S    0.020
 VIQ  plan-3  N1   0.020
 VIQ  plan-3  C1   0.020
 VIQ  plan-3  H1   0.020

