# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:17:48 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccnn1c2ccccc2)[S](=O)(=O)c3ccc(C)cc3
#
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
 DMZ  DMZ  N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide  ligand  40  23  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DMZ
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
 DMZ  C18   C  CR16   0  -0.288  -0.8297   0.5147  -4.3795
 DMZ  C19   C  CR6    0   0.113   0.2722  -0.2653  -4.7269
 DMZ  C20   C  CR16   0  -0.287   0.8807  -1.0353  -3.7364
 DMZ  C21   C  CR16   0  -0.206   0.4063  -1.0368  -2.4359
 DMZ  C16   C  CR6    0  -0.217  -0.6945  -0.2500  -2.1176
 DMZ  C17   C  CR16   0  -0.220  -1.3196   0.5282  -3.0843
 DMZ  C41   C  CH3    0  -0.721   0.7705  -0.2997  -6.1391
 DMZ  S2    S  S      0   1.357  -1.2664  -0.1916  -0.4515
 DMZ  O3    O  OS     0  -0.632  -0.8711  -1.4125   0.2243
 DMZ  O4    O  OS     0  -0.640  -2.6534   0.2349  -0.4526
 DMZ  N6    N  N     -1  -0.656  -0.3980   1.0423   0.2820
 DMZ  C31   C  CH3    0  -0.547  -0.6425   2.4067  -0.1822
 DMZ  C22   C  CR5    0   0.578   0.9144   0.7230   0.6334
 DMZ  C23   C  CR15   0  -0.486   2.0922   0.8210  -0.0686
 DMZ  C24   C  CR15   0  -0.045   3.0587   0.3236   0.8167
 DMZ  N7    N  N      0  -0.274   2.5217  -0.0487   1.9626
 DMZ  N8    N  NR5    0  -0.413   1.2213   0.2088   1.8525
 DMZ  C25   C  CR6    0   0.346   0.3451  -0.0890   2.9212
 DMZ  C30   C  CR16   0  -0.273   0.4474  -1.3207   3.5536
 DMZ  C29   C  CR16   0  -0.258  -0.3937  -1.6136   4.6162
 DMZ  C28   C  CR16   0  -0.252  -1.3392  -0.6875   5.0377
 DMZ  C27   C  CR16   0  -0.259  -1.4320   0.5417   4.3993
 DMZ  C26   C  CR16   0  -0.269  -0.5858   0.8504   3.3439
 DMZ  H18   H  HCR6   0   0.266  -1.3168   1.1220  -5.1320
 DMZ  H20   H  HCR6   0   0.265   1.7404  -1.6458  -3.9830
 DMZ  H21   H  HCR6   0   0.285   0.8923  -1.6479  -1.6879
 DMZ  H17   H  HCR6   0   0.285  -2.1817   1.1353  -2.8430
 DMZ  H411  H  HCH3   0   0.259   0.2707  -1.0927  -6.6994
 DMZ  H412  H  HCH3   0   0.251   0.5716   0.6379  -6.6561
 DMZ  H413  H  HCH3   0   0.252   1.8405  -0.4976  -6.1823
 DMZ  H311  H  HCH3   0   0.278  -0.2193   3.0919   0.5487
 DMZ  H312  H  HCH3   0   0.249  -0.1902   2.6100  -1.1554
 DMZ  H313  H  HCH3   0   0.273  -1.7112   2.5942  -0.2365
 DMZ  H23   H  HCR5   0   0.284   2.2308   1.1893  -1.0715
 DMZ  H24   H  HCR5   0   0.271   4.1216   0.2259   0.6586
 DMZ  H30   H  HCR6   0   0.270   1.1754  -2.0452   3.2144
 DMZ  H29   H  HCR6   0   0.264  -0.3151  -2.5736   5.1090
 DMZ  H28   H  HCR6   0   0.262  -1.9979  -0.9203   5.8639
 DMZ  H27   H  HCR6   0   0.264  -2.1564   1.2735   4.7313
 DMZ  H26   H  HCR6   0   0.271  -0.6450   1.8206   2.8706

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
 DMZ  C18  C19   aromatic  1.394  0.020  1.394
 DMZ  C18  C17   aromatic  1.385  0.020  1.385
 DMZ  C18  H18   single    0.930  0.020  1.080
 DMZ  C19  C20   aromatic  1.394  0.020  1.394
 DMZ  C19  C41   single    1.498  0.020  1.498
 DMZ  C20  C21   aromatic  1.384  0.020  1.384
 DMZ  C20  H20   single    0.930  0.020  1.080
 DMZ  C21  C16   aromatic  1.390  0.020  1.390
 DMZ  C21  H21   single    0.930  0.020  1.080
 DMZ  C16  C17   aromatic  1.390  0.020  1.390
 DMZ  C16  S2    single    1.763  0.020  1.763
 DMZ  C17  H17   single    0.930  0.020  1.080
 DMZ  C41  H411  single    0.970  0.020  1.090
 DMZ  C41  H412  single    0.970  0.020  1.090
 DMZ  C41  H413  single    0.970  0.020  1.090
 DMZ  S2   O3    double    1.450  0.020  1.450
 DMZ  S2   O4    double    1.451  0.020  1.451
 DMZ  S2   N6    single    1.678  0.020  1.678
 DMZ  N6   C31   single    1.462  0.020  1.462
 DMZ  N6   C22   single    1.396  0.020  1.396
 DMZ  C31  H311  single    0.970  0.020  1.090
 DMZ  C31  H312  single    0.970  0.020  1.090
 DMZ  C31  H313  single    0.970  0.020  1.090
 DMZ  C22  C23   aromatic  1.375  0.020  1.375
 DMZ  C22  N8    aromatic  1.358  0.020  1.358
 DMZ  C23  C24   aromatic  1.402  0.020  1.402
 DMZ  C23  H23   single    0.930  0.020  1.080
 DMZ  C24  N7    aromatic  1.319  0.020  1.319
 DMZ  C24  H24   single    0.930  0.020  1.080
 DMZ  N7   N8    aromatic  1.330  0.020  1.330
 DMZ  N8   C25   single    1.414  0.020  1.414
 DMZ  C25  C30   aromatic  1.388  0.020  1.388
 DMZ  C25  C26   aromatic  1.388  0.020  1.388
 DMZ  C30  C29   aromatic  1.386  0.020  1.386
 DMZ  C30  H30   single    0.930  0.020  1.080
 DMZ  C29  C28   aromatic  1.389  0.020  1.389
 DMZ  C29  H29   single    0.930  0.020  1.080
 DMZ  C28  C27   aromatic  1.388  0.020  1.388
 DMZ  C28  H28   single    0.930  0.020  1.080
 DMZ  C27  C26   aromatic  1.388  0.020  1.388
 DMZ  C27  H27   single    0.930  0.020  1.080
 DMZ  C26  H26   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
 DMZ  H18   C18  C17   119.04  3.000
 DMZ  H18   C18  C19   119.75  3.000
 DMZ  C17   C18  C19   121.21  3.000
 DMZ  C41   C19  C20   120.79  3.000
 DMZ  C41   C19  C18   120.71  3.000
 DMZ  C20   C19  C18   118.48  3.000
 DMZ  H20   C20  C21   119.04  3.000
 DMZ  H20   C20  C19   119.74  3.000
 DMZ  C21   C20  C19   121.22  3.000
 DMZ  H21   C21  C16   121.16  3.000
 DMZ  H21   C21  C20   119.76  3.000
 DMZ  C16   C21  C20   119.07  3.000
 DMZ  S2    C16  C17   119.55  3.000
 DMZ  S2    C16  C21   119.48  3.000
 DMZ  C17   C16  C21   120.93  3.000
 DMZ  H17   C17  C16   121.17  3.000
 DMZ  H17   C17  C18   119.74  3.000
 DMZ  C16   C17  C18   119.08  3.000
 DMZ  H413  C41  H412  108.48  3.000
 DMZ  H413  C41  H411  107.30  3.000
 DMZ  H412  C41  H411  107.34  3.000
 DMZ  H413  C41  C19   111.62  3.000
 DMZ  H412  C41  C19   111.54  3.000
 DMZ  H411  C41  C19   110.38  3.000
 DMZ  N6    S2   O4    106.20  3.000
 DMZ  N6    S2   O3    105.92  3.000
 DMZ  O4    S2   O3    120.55  3.000
 DMZ  N6    S2   C16   105.65  3.000
 DMZ  O4    S2   C16   108.61  3.000
 DMZ  O3    S2   C16   108.91  3.000
 DMZ  C22   N6   C31   116.79  3.000
 DMZ  C22   N6   S2    115.38  3.000
 DMZ  C31   N6   S2    117.46  3.000
 DMZ  H313  C31  H312  109.31  3.000
 DMZ  H313  C31  H311  107.92  3.000
 DMZ  H312  C31  H311  108.68  3.000
 DMZ  H313  C31  N6    109.97  3.000
 DMZ  H312  C31  N6    112.79  3.000
 DMZ  H311  C31  N6    108.04  3.000
 DMZ  N8    C22  C23   106.96  3.000
 DMZ  N8    C22  N6    121.68  3.000
 DMZ  C23   C22  N6    131.36  3.000
 DMZ  H23   C23  C24   128.35  3.000
 DMZ  H23   C23  C22   127.59  3.000
 DMZ  C24   C23  C22   104.06  3.000
 DMZ  H24   C24  N7    120.19  3.000
 DMZ  H24   C24  C23   128.22  3.000
 DMZ  N7    C24  C23   111.59  3.000
 DMZ  N8    N7   C24   105.75  3.000
 DMZ  C25   N8   N7    120.17  3.000
 DMZ  C25   N8   C22   128.19  3.000
 DMZ  N7    N8   C22   111.62  3.000
 DMZ  C26   C25  C30   120.73  3.000
 DMZ  C26   C25  N8    120.21  3.000
 DMZ  C30   C25  N8    119.05  3.000
 DMZ  H30   C30  C29   120.48  3.000
 DMZ  H30   C30  C25   120.06  3.000
 DMZ  C29   C30  C25   119.46  3.000
 DMZ  H29   C29  C28   120.19  3.000
 DMZ  H29   C29  C30   119.50  3.000
 DMZ  C28   C29  C30   120.31  3.000
 DMZ  H28   C28  C27   120.06  3.000
 DMZ  H28   C28  C29   120.18  3.000
 DMZ  C27   C28  C29   119.76  3.000
 DMZ  H27   C27  C26   119.42  3.000
 DMZ  H27   C27  C28   120.17  3.000
 DMZ  C26   C27  C28   120.40  3.000
 DMZ  H26   C26  C27   119.95  3.000
 DMZ  H26   C26  C25   120.70  3.000
 DMZ  C27   C26  C25   119.34  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
 DMZ  CONST_01  C21   C20  C19  C18    0.00   0.0  0
 DMZ  CONST_02  C21   C16  C17  C18    0.00   0.0  0
 DMZ  CONST_03  C16   C17  C18  C19    0.00   0.0  0
 DMZ  CONST_04  C16   C21  C20  C19    0.00   0.0  0
 DMZ  CONST_05  C17   C18  C19  C20    0.00   0.0  0
 DMZ  CONST_06  C17   C16  C21  C20    0.00   0.0  0
 DMZ  CONST_07  N7    C24  C23  C22    0.00   0.0  0
 DMZ  CONST_08  C24   N7   N8   C22    0.00   0.0  0
 DMZ  CONST_11  N7    N8   C22  C23    0.00   0.0  0
 DMZ  CONST_12  C25   N8   C22  C23  180.00   0.0  0
 DMZ  CONST_13  N8    N7   C24  C23    0.00   0.0  0
 DMZ  CONST_14  N8    C22  C23  C24    0.00   0.0  0
 DMZ  CONST_15  C25   N8   N7   C24  180.00   0.0  0
 DMZ  CONST_18  C29   C30  C25  N8   180.00   0.0  0
 DMZ  CONST_19  C27   C26  C25  N8   180.00   0.0  0
 DMZ  CONST_20  C28   C29  C30  C25    0.00   0.0  0
 DMZ  CONST_21  C28   C27  C26  C25    0.00   0.0  0
 DMZ  CONST_22  C27   C26  C25  C30    0.00   0.0  0
 DMZ  CONST_23  C27   C28  C29  C30    0.00   0.0  0
 DMZ  CONST_24  C26   C25  C30  C29    0.00   0.0  0
 DMZ  CONST_25  C26   C27  C28  C29    0.00   0.0  0
 DMZ  CONST_26  S2    C16  C17  C18  180.00   0.0  0
 DMZ  CONST_27  S2    C16  C21  C20  180.00   0.0  0
 DMZ  CONST_28  C41   C19  C20  C21  180.00   0.0  0
 DMZ  CONST_29  C41   C19  C18  C17  180.00   0.0  0
 DMZ  CONST_30  C24   C23  C22  N6   180.00   0.0  0
 DMZ  CONST_31  N7    N8   C22  N6   180.00   0.0  0
 DMZ  CONST_32  C25   N8   C22  N6     0.00   0.0  0
 DMZ  CONST_33  H20   C20  C19  C18  180.00   0.0  0
 DMZ  CONST_34  H17   C17  C18  C19  180.00   0.0  0
 DMZ  CONST_35  H21   C21  C20  C19  180.00   0.0  0
 DMZ  CONST_36  H18   C18  C19  C20  180.00   0.0  0
 DMZ  CONST_37  H24   C24  C23  C22  180.00   0.0  0
 DMZ  CONST_38  H23   C23  C24  N7   180.00   0.0  0
 DMZ  CONST_39  H30   C30  C25  N8     0.00   0.0  0
 DMZ  CONST_40  H26   C26  C25  N8     0.00   0.0  0
 DMZ  CONST_41  H29   C29  C30  C25  180.00   0.0  0
 DMZ  CONST_42  H27   C27  C26  C25  180.00   0.0  0
 DMZ  CONST_43  H28   C28  C29  C30  180.00   0.0  0
 DMZ  Var_01    O3    S2   C16  C21  -25.20  30.0  2
 DMZ  Var_02    H411  C41  C19  C18  -89.62  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DMZ  chir_01  N6  S2  C31  C22  positiv

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
 DMZ  plan-1  N6   0.020
 DMZ  plan-1  C22  0.020
 DMZ  plan-1  C23  0.020
 DMZ  plan-1  C24  0.020
 DMZ  plan-1  N7   0.020
 DMZ  plan-1  N8   0.020
 DMZ  plan-1  C25  0.020
 DMZ  plan-1  H23  0.020
 DMZ  plan-1  H24  0.020
 DMZ  plan-2  C18  0.020
 DMZ  plan-2  C19  0.020
 DMZ  plan-2  C20  0.020
 DMZ  plan-2  C21  0.020
 DMZ  plan-2  C16  0.020
 DMZ  plan-2  C17  0.020
 DMZ  plan-2  C41  0.020
 DMZ  plan-2  S2   0.020
 DMZ  plan-2  H18  0.020
 DMZ  plan-2  H20  0.020
 DMZ  plan-2  H21  0.020
 DMZ  plan-2  H17  0.020
 DMZ  plan-3  N8   0.020
 DMZ  plan-3  C25  0.020
 DMZ  plan-3  C30  0.020
 DMZ  plan-3  C29  0.020
 DMZ  plan-3  C28  0.020
 DMZ  plan-3  C27  0.020
 DMZ  plan-3  C26  0.020
 DMZ  plan-3  H30  0.020
 DMZ  plan-3  H29  0.020
 DMZ  plan-3  H28  0.020
 DMZ  plan-3  H27  0.020
 DMZ  plan-3  H26  0.020

