# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 19:39:23 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1
#
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
 V1Q  V1Q  4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide  ligand  30  17  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V1Q
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
 V1Q  C01  C  CH3   0  -0.504  14.3139  17.5507   2.5470
 V1Q  C03  C  CR15  0   0.052  13.1433  18.8288   0.7418
 V1Q  C04  C  CR15  0  -0.506  13.5653  19.6347  -0.2892
 V1Q  C05  C  CR5   0   0.441  14.9639  19.6147  -0.1747
 V1Q  C09  C  CR6   0  -0.211  17.3933  21.4469   0.9085
 V1Q  C10  C  CR16  0  -0.208  18.6039  20.7814   0.7536
 V1Q  C11  C  CR16  0  -0.281  19.3876  20.5473   1.8667
 V1Q  C12  C  CR6   0   0.111  18.9841  20.9712   3.1354
 V1Q  C13  C  CH3   0  -0.721  19.8459  20.7046   4.3314
 V1Q  C14  C  CR16  0  -0.291  17.7666  21.6328   3.2597
 V1Q  C15  C  CR16  0  -0.212  16.9655  21.8759   2.1531
 V1Q  N02  N  NR5   0  -0.259  14.2469  18.4071   1.3864
 V1Q  N06  N  NC1   0  -0.815  15.9255  20.2565  -0.9761
 V1Q  N17  N  N     0  -0.272  15.3614  18.8639   0.8370
 V1Q  O08  O  OS    0  -0.638  15.3064  22.6271  -0.1311
 V1Q  O16  O  OS    0  -0.653  17.2968  22.2340  -1.5997
 V1Q  S07  S  S     0   1.347  16.4264  21.7868  -0.5247
 V1Q  H1   H  HCH3  0   0.262  14.8306  18.0588   3.3585
 V1Q  H2   H  HCH3  0   0.261  13.3036  17.3110   2.8659
 V1Q  H3   H  HCH3  0   0.261  14.8390  16.6277   2.3090
 V1Q  H4   H  HCR5  0   0.295  12.1553  18.5371   1.0598
 V1Q  H5   H  HCR5  0   0.275  12.9620  20.1538  -1.0146
 V1Q  H6   H  HCR6  0   0.282  18.9345  20.4458  -0.2208
 V1Q  H7   H  HCR6  0   0.263  20.3331  20.0322   1.7498
 V1Q  H8   H  HCH3  0   0.252  20.8853  20.9679   4.1350
 V1Q  H9   H  HCH3  0   0.250  19.5100  21.2667   5.2011
 V1Q  H10  H  HCH3  0   0.256  19.8274  19.6449   4.5918
 V1Q  H11  H  HCR6  0   0.263  17.4365  21.9709   4.2340
 V1Q  H12  H  HCR6  0   0.280  16.0237  22.3936   2.2704
 V1Q  H13  H  HNC1  0   0.422  15.7415  20.2204  -1.9749

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
 V1Q  O16  S07  double    1.454  0.020  1.454
 V1Q  N06  S07  single    1.672  0.020  1.672
 V1Q  N06  C05  single    1.407  0.020  1.407
 V1Q  S07  O08  double    1.454  0.020  1.454
 V1Q  S07  C09  single    1.762  0.020  1.762
 V1Q  C05  N17  aromatic  1.321  0.020  1.321
 V1Q  C05  C04  aromatic  1.403  0.020  1.403
 V1Q  N17  N02  aromatic  1.324  0.020  1.324
 V1Q  C04  C03  aromatic  1.375  0.020  1.375
 V1Q  C10  C09  aromatic  1.390  0.020  1.390
 V1Q  C10  C11  aromatic  1.381  0.020  1.381
 V1Q  C09  C15  aromatic  1.384  0.020  1.384
 V1Q  N02  C03  aromatic  1.346  0.020  1.346
 V1Q  N02  C01  single    1.444  0.020  1.444
 V1Q  C11  C12  aromatic  1.397  0.020  1.397
 V1Q  C15  C14  aromatic  1.388  0.020  1.388
 V1Q  C12  C14  aromatic  1.391  0.020  1.391
 V1Q  C12  C13  single    1.498  0.020  1.498
 V1Q  C01  H1   single    0.970  0.020  1.090
 V1Q  C01  H2   single    0.970  0.020  1.090
 V1Q  C01  H3   single    0.970  0.020  1.090
 V1Q  C03  H4   single    0.930  0.020  1.080
 V1Q  C04  H5   single    0.930  0.020  1.080
 V1Q  C10  H6   single    0.930  0.020  1.080
 V1Q  C11  H7   single    0.930  0.020  1.080
 V1Q  C13  H8   single    0.970  0.020  1.090
 V1Q  C13  H9   single    0.970  0.020  1.090
 V1Q  C13  H10  single    0.970  0.020  1.090
 V1Q  C14  H11  single    0.930  0.020  1.080
 V1Q  C15  H12  single    0.930  0.020  1.080
 V1Q  N06  H13  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
 V1Q  H3   C01  H2   109.01  3.000
 V1Q  H3   C01  H1   109.27  3.000
 V1Q  H2   C01  H1   109.01  3.000
 V1Q  H3   C01  N02  110.46  3.000
 V1Q  H2   C01  N02  108.89  3.000
 V1Q  H1   C01  N02  110.16  3.000
 V1Q  H4   C03  N02  121.69  3.000
 V1Q  H4   C03  C04  131.38  3.000
 V1Q  N02  C03  C04  106.92  3.000
 V1Q  H5   C04  C05  128.33  3.000
 V1Q  H5   C04  C03  128.00  3.000
 V1Q  C05  C04  C03  103.67  3.000
 V1Q  N17  C05  N06  119.33  3.000
 V1Q  N17  C05  C04  111.74  3.000
 V1Q  N06  C05  C04  128.92  3.000
 V1Q  S07  C09  C15  120.13  3.000
 V1Q  C15  C09  C10  121.18  3.000
 V1Q  S07  C09  C10  118.66  3.000
 V1Q  H6   C10  C11  119.98  3.000
 V1Q  H6   C10  C09  120.98  3.000
 V1Q  C11  C10  C09  119.04  3.000
 V1Q  H7   C11  C12  119.63  3.000
 V1Q  H7   C11  C10  119.27  3.000
 V1Q  C12  C11  C10  121.10  3.000
 V1Q  C14  C12  C13  121.11  3.000
 V1Q  C13  C12  C11  120.32  3.000
 V1Q  C14  C12  C11  118.57  3.000
 V1Q  H10  C13  H9   107.79  3.000
 V1Q  H10  C13  H8   107.08  3.000
 V1Q  H9   C13  H8   108.27  3.000
 V1Q  H10  C13  C12  110.70  3.000
 V1Q  H9   C13  C12  111.62  3.000
 V1Q  H8   C13  C12  111.20  3.000
 V1Q  H11  C14  C15  119.14  3.000
 V1Q  H11  C14  C12  119.71  3.000
 V1Q  C15  C14  C12  121.14  3.000
 V1Q  H12  C15  C14  120.01  3.000
 V1Q  H12  C15  C09  121.01  3.000
 V1Q  C14  C15  C09  118.97  3.000
 V1Q  N17  N02  C03  112.55  3.000
 V1Q  C03  N02  C01  127.51  3.000
 V1Q  N17  N02  C01  119.94  3.000
 V1Q  H13  N06  S07  110.61  3.000
 V1Q  H13  N06  C05  114.83  3.000
 V1Q  S07  N06  C05  117.94  3.000
 V1Q  N02  N17  C05  105.11  3.000
 V1Q  O16  S07  O08  118.91  3.000
 V1Q  O08  S07  N06  111.78  3.000
 V1Q  O16  S07  N06  105.15  3.000
 V1Q  O08  S07  C09  108.29  3.000
 V1Q  N06  S07  C09  101.97  3.000
 V1Q  O16  S07  C09  109.41  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
 V1Q  CONST_01  N17  C05  C04  C03     0.00   0.0  0
 V1Q  CONST_02  C05  N17  N02  C03     0.00   0.0  0
 V1Q  CONST_03  N02  N17  C05  C04     0.00   0.0  0
 V1Q  CONST_04  N17  N02  C03  C04     0.00   0.0  0
 V1Q  CONST_05  N02  C03  C04  C05     0.00   0.0  0
 V1Q  CONST_06  C12  C11  C10  C09     0.00   0.0  0
 V1Q  CONST_07  C12  C14  C15  C09     0.00   0.0  0
 V1Q  CONST_08  C14  C15  C09  C10     0.00   0.0  0
 V1Q  CONST_09  C14  C12  C11  C10     0.00   0.0  0
 V1Q  CONST_10  C15  C09  C10  C11     0.00   0.0  0
 V1Q  CONST_11  C15  C14  C12  C11     0.00   0.0  0
 V1Q  CONST_12  C05  N17  N02  C01   180.00   0.0  0
 V1Q  CONST_13  C04  C03  N02  C01   180.00   0.0  0
 V1Q  CONST_14  N06  C05  C04  C03   180.00   0.0  0
 V1Q  CONST_15  C13  C12  C11  C10   180.00   0.0  0
 V1Q  CONST_16  S07  C09  C10  C11   180.00   0.0  0
 V1Q  CONST_17  C15  C14  C12  C13   180.00   0.0  0
 V1Q  CONST_18  S07  C09  C15  C14   180.00   0.0  0
 V1Q  CONST_19  N06  C05  N17  N02   180.00   0.0  0
 V1Q  CONST_20  H4   C03  C04  C05   180.00   0.0  0
 V1Q  CONST_21  H7   C11  C10  C09   180.00   0.0  0
 V1Q  CONST_22  H11  C14  C15  C09   180.00   0.0  0
 V1Q  CONST_23  H12  C15  C09  C10   180.00   0.0  0
 V1Q  CONST_24  H6   C10  C11  C12   180.00   0.0  0
 V1Q  CONST_25  H5   C04  C03  N02   180.00   0.0  0
 V1Q  Var_01    C09  S07  N06  C05    71.55  30.0  3
 V1Q  Var_02    O16  S07  C09  C10   -41.91  30.0  2
 V1Q  Var_03    H1   C01  N02  C03  -121.63  30.0  2
 V1Q  Var_04    H8   C13  C12  C11    47.06  30.0  2

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
 V1Q  plan-1  C01  0.020
 V1Q  plan-1  C03  0.020
 V1Q  plan-1  C04  0.020
 V1Q  plan-1  C05  0.020
 V1Q  plan-1  N02  0.020
 V1Q  plan-1  N06  0.020
 V1Q  plan-1  N17  0.020
 V1Q  plan-1  H4   0.020
 V1Q  plan-1  H5   0.020
 V1Q  plan-2  C09  0.020
 V1Q  plan-2  C10  0.020
 V1Q  plan-2  C11  0.020
 V1Q  plan-2  C12  0.020
 V1Q  plan-2  C13  0.020
 V1Q  plan-2  C14  0.020
 V1Q  plan-2  C15  0.020
 V1Q  plan-2  S07  0.020
 V1Q  plan-2  H6   0.020
 V1Q  plan-2  H7   0.020
 V1Q  plan-2  H11  0.020
 V1Q  plan-2  H12  0.020
 V1Q  plan-3  C05  0.020
 V1Q  plan-3  N06  0.020
 V1Q  plan-3  S07  0.020
 V1Q  plan-3  H13  0.020

