# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:57:08 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1n(ncc1C(=O)Nc2cc(ccc2C)[S](=O)(=O)N(C)C)c3ccccc3
#
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
 39G  39G  N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide  ligand  56  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_39G
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
 39G  C1   C  CH3   0  -0.669  -3.0862   3.1633  -2.3582
 39G  C2   C  CH2   0  -0.422  -3.0812   1.6953  -1.9596
 39G  C3   C  CH2   0  -0.520  -2.7809   1.5155  -0.4685
 39G  C9   C  CR6   0   0.304  -5.1739  -0.1403   0.3547
 39G  C10  C  CR16  0  -0.265  -5.5257   0.7594   1.3505
 39G  C11  C  CR16  0  -0.260  -6.8312   1.2254   1.4168
 39G  C12  C  CR16  0  -0.241  -7.7766   0.7823   0.5015
 39G  C13  C  CR16  0  -0.261  -7.4167  -0.1277  -0.4844
 39G  C14  C  CR16  0  -0.257  -6.1112  -0.5898  -0.5646
 39G  C15  C  C     0   0.486  -0.2918  -0.5403  -0.3334
 39G  C19  C  CR16  0  -0.271   2.7201  -0.2842  -0.2063
 39G  C20  C  CR6   0  -0.212   4.0903  -0.3668  -0.4082
 39G  C21  C  CR16  0  -0.238   4.7502  -1.5860  -0.4219
 39G  C22  C  CR16  0  -0.295   4.0069  -2.7374  -0.2213
 39G  C30  C  CH3   0  -0.538   6.5260   0.7154   1.5588
 39G  C4   C  CR5   0   0.505  -2.7403   0.0818  -0.0694
 39G  C5   C  CR5   0  -0.356  -1.6923  -0.8260  -0.0083
 39G  C6   C  CR15  0  -0.058  -2.2930  -2.0429   0.3797
 39G  N7   N  N     0  -0.270  -3.5864  -1.9083   0.5392
 39G  N8   N  NR5   0  -0.452  -3.8395  -0.6179   0.2753
 39G  O16  O  O     0  -0.458   0.0394   0.4092  -1.0237
 39G  N17  N  NH1   0  -0.766   0.6037  -1.4251   0.1940
 39G  C18  C  CR6   0   0.333   1.9862  -1.4517  -0.0230
 39G  C23  C  CR6   0   0.069   2.6315  -2.6994  -0.0257
 39G  O26  O  OS    0  -0.654   6.2224   0.8412  -1.3357
 39G  O27  O  OS    0  -0.653   4.1142   2.1720  -1.0410
 39G  N28  N  N     0  -0.537   5.5013   1.5565   0.9502
 39G  C29  C  CH3   0  -0.539   4.4404   1.9371   1.8759
 39G  H1   H  HCH3  0   0.222  -3.8458   3.7208  -1.8076
 39G  H2   H  HCH3  0   0.222  -2.1206   3.6295  -2.1553
 39G  H3   H  HCH3  0   0.235  -3.2952   3.2817  -3.4215
 39G  H4   H  HCH2  0   0.225  -4.0483   1.2436  -2.1961
 39G  H5   H  HCH2  0   0.234  -2.3319   1.1531  -2.5393
 39G  H6   H  HCH2  0   0.262  -1.8192   1.9704  -0.2355
 39G  H7   H  HCH2  0   0.259  -3.5303   2.0477   0.1213
 39G  H8   H  HCR6  0   0.282  -4.7879   1.0881   2.0711
 39G  H9   H  HCR6  0   0.268  -7.1092   1.9277   2.1912
 39G  H10  H  HCR6  0   0.266  -8.7945   1.1448   0.5567
 39G  H11  H  HCR6  0   0.268  -8.1513  -0.4745  -1.1987
 39G  H12  H  HCR6  0   0.275  -5.8215  -1.2890  -1.3382
 39G  H13  H  HCR6  0   0.293   2.2284   0.6751  -0.1912
 39G  H14  H  HCR6  0   0.283   5.8158  -1.6523  -0.5925
 39G  H15  H  HCR6  0   0.268   4.5079  -3.6968  -0.2355
 39G  H16  H  HCH3  0   0.260   1.4234  -4.0262   1.1724
 39G  H17  H  HCH3  0   0.260   1.0374  -4.0508  -0.5454
 39G  H18  H  HCH3  0   0.270   2.4983  -4.8371   0.0481
 39G  H19  H  HCH3  0   0.269   6.8893   1.2314   2.4455
 39G  H20  H  HCH3  0   0.236   6.1412  -0.2620   1.8673
 39G  H21  H  HCH3  0   0.269   7.3661   0.5747   0.8854
 39G  H22  H  HCR5  0   0.266  -1.8357  -3.0109   0.5277
 39G  H23  H  HNH1  0   0.419   0.2344  -2.1597   0.7764
 39G  H24  H  HCH3  0   0.271   4.8945   2.4892   2.6970
 39G  H25  H  HCH3  0   0.268   3.7192   2.5921   1.3956
 39G  H26  H  HCH3  0   0.236   3.9185   1.0702   2.2936
 39G  S25  S  S     0   1.369   5.0178   1.1325  -0.5760
 39G  C24  C  CH3   0  -0.762   1.8568  -3.9669   0.1707

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
 39G  C30  N28  single    1.459  0.020  1.459
 39G  C29  N28  single    1.459  0.020  1.459
 39G  N28  S25  single    1.656  0.020  1.656
 39G  O26  S25  double    1.454  0.020  1.454
 39G  O27  S25  double    1.454  0.020  1.454
 39G  S25  C20  single    1.771  0.020  1.771
 39G  C1   C2   single    1.521  0.020  1.521
 39G  C2   C3   single    1.532  0.020  1.532
 39G  C20  C19  aromatic  1.387  0.020  1.387
 39G  C20  C21  aromatic  1.386  0.020  1.386
 39G  C19  C18  aromatic  1.391  0.020  1.391
 39G  C21  C22  aromatic  1.385  0.020  1.385
 39G  O16  C15  double    1.220  0.020  1.220
 39G  C10  C11  aromatic  1.388  0.020  1.388
 39G  C10  C9   aromatic  1.387  0.020  1.387
 39G  C11  C12  aromatic  1.389  0.020  1.389
 39G  C3   C4   single    1.489  0.020  1.489
 39G  C15  C5   single    1.466  0.020  1.466
 39G  C15  N17  single    1.365  0.020  1.365
 39G  C18  N17  single    1.400  0.020  1.400
 39G  C18  C23  aromatic  1.405  0.020  1.405
 39G  C4   C5   aromatic  1.388  0.020  1.388
 39G  C4   N8   aromatic  1.348  0.020  1.348
 39G  C22  C23  aromatic  1.390  0.020  1.390
 39G  C5   C6   aromatic  1.411  0.020  1.411
 39G  N8   C9   single    1.420  0.020  1.420
 39G  N8   N7   aromatic  1.341  0.020  1.341
 39G  C12  C13  aromatic  1.389  0.020  1.389
 39G  C9   C14  aromatic  1.388  0.020  1.388
 39G  C23  C24  single    1.498  0.020  1.498
 39G  C6   N7   aromatic  1.310  0.020  1.310
 39G  C13  C14  aromatic  1.387  0.020  1.387
 39G  C1   H1   single    0.970  0.020  1.090
 39G  C1   H2   single    0.970  0.020  1.090
 39G  C1   H3   single    0.970  0.020  1.090
 39G  C2   H4   single    0.970  0.020  1.090
 39G  C2   H5   single    0.970  0.020  1.090
 39G  C3   H6   single    0.970  0.020  1.090
 39G  C3   H7   single    0.970  0.020  1.090
 39G  C10  H8   single    0.930  0.020  1.080
 39G  C11  H9   single    0.930  0.020  1.080
 39G  C12  H10  single    0.930  0.020  1.080
 39G  C13  H11  single    0.930  0.020  1.080
 39G  C14  H12  single    0.930  0.020  1.080
 39G  C19  H13  single    0.930  0.020  1.080
 39G  C21  H14  single    0.930  0.020  1.080
 39G  C22  H15  single    0.930  0.020  1.080
 39G  C24  H16  single    0.970  0.020  1.090
 39G  C24  H17  single    0.970  0.020  1.090
 39G  C24  H18  single    0.970  0.020  1.090
 39G  C30  H19  single    0.970  0.020  1.090
 39G  C30  H20  single    0.970  0.020  1.090
 39G  C30  H21  single    0.970  0.020  1.090
 39G  C6   H22  single    0.930  0.020  1.080
 39G  N17  H23  single    0.860  0.020  1.020
 39G  C29  H24  single    0.970  0.020  1.090
 39G  C29  H25  single    0.970  0.020  1.090
 39G  C29  H26  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
 39G  H3   C1   H2   107.74  3.000
 39G  H3   C1   H1   107.65  3.000
 39G  H2   C1   H1   107.69  3.000
 39G  H3   C1   C2   111.17  3.000
 39G  H2   C1   C2   111.14  3.000
 39G  H1   C1   C2   111.29  3.000
 39G  H5   C2   H4   106.68  3.000
 39G  H5   C2   C3   108.91  3.000
 39G  H4   C2   C3   109.60  3.000
 39G  H5   C2   C1   110.03  3.000
 39G  H4   C2   C1   109.82  3.000
 39G  C3   C2   C1   111.66  3.000
 39G  H7   C3   H6   106.67  3.000
 39G  H7   C3   C4   110.07  3.000
 39G  H6   C3   C4   108.71  3.000
 39G  H7   C3   C2   109.52  3.000
 39G  H6   C3   C2   109.42  3.000
 39G  C4   C3   C2   112.30  3.000
 39G  N8   C9   C14  119.27  3.000
 39G  C14  C9   C10  120.95  3.000
 39G  N8   C9   C10  119.78  3.000
 39G  H8   C10  C11  120.50  3.000
 39G  H8   C10  C9   120.13  3.000
 39G  C11  C10  C9   119.37  3.000
 39G  H9   C11  C12  120.27  3.000
 39G  H9   C11  C10  119.60  3.000
 39G  C12  C11  C10  120.13  3.000
 39G  H10  C12  C13  119.96  3.000
 39G  H10  C12  C11  120.00  3.000
 39G  C13  C12  C11  120.03  3.000
 39G  H11  C13  C14  119.61  3.000
 39G  H11  C13  C12  120.18  3.000
 39G  C14  C13  C12  120.20  3.000
 39G  H12  C14  C13  120.56  3.000
 39G  H12  C14  C9   120.14  3.000
 39G  C13  C14  C9   119.31  3.000
 39G  N17  C15  O16  123.03  3.000
 39G  N17  C15  C5   114.51  3.000
 39G  O16  C15  C5   122.46  3.000
 39G  H13  C19  C18  120.28  3.000
 39G  H13  C19  C20  120.36  3.000
 39G  C18  C19  C20  119.36  3.000
 39G  S25  C20  C21  119.62  3.000
 39G  C21  C20  C19  121.59  3.000
 39G  S25  C20  C19  118.73  3.000
 39G  H14  C21  C22  120.05  3.000
 39G  H14  C21  C20  121.64  3.000
 39G  C22  C21  C20  118.30  3.000
 39G  H15  C22  C23  118.96  3.000
 39G  H15  C22  C21  119.11  3.000
 39G  C23  C22  C21  121.92  3.000
 39G  H21  C30  H20  109.33  3.000
 39G  H21  C30  H19  107.97  3.000
 39G  H20  C30  H19  108.12  3.000
 39G  H21  C30  N28  111.07  3.000
 39G  H20  C30  N28  112.67  3.000
 39G  H19  C30  N28  107.52  3.000
 39G  N8   C4   C5   105.37  3.000
 39G  N8   C4   C3   123.11  3.000
 39G  C5   C4   C3   131.48  3.000
 39G  C6   C5   C4   104.75  3.000
 39G  C6   C5   C15  129.47  3.000
 39G  C4   C5   C15  125.75  3.000
 39G  H22  C6   N7   119.54  3.000
 39G  H22  C6   C5   129.03  3.000
 39G  N7   C6   C5   111.42  3.000
 39G  N8   N7   C6   105.14  3.000
 39G  N7   N8   C4   113.32  3.000
 39G  N7   N8   C9   119.35  3.000
 39G  C4   N8   C9   127.32  3.000
 39G  H23  N17  C18  115.96  3.000
 39G  H23  N17  C15  117.09  3.000
 39G  C18  N17  C15  126.91  3.000
 39G  C23  C18  N17  118.10  3.000
 39G  C23  C18  C19  120.19  3.000
 39G  N17  C18  C19  121.71  3.000
 39G  C18  C23  C24  120.91  3.000
 39G  C24  C23  C22  120.46  3.000
 39G  C18  C23  C22  118.63  3.000
 39G  C29  N28  S25  116.06  3.000
 39G  S25  N28  C30  116.23  3.000
 39G  C29  N28  C30  113.37  3.000
 39G  H26  C29  H25  109.25  3.000
 39G  H26  C29  H24  108.22  3.000
 39G  H25  C29  H24  107.73  3.000
 39G  H26  C29  N28  112.48  3.000
 39G  H25  C29  N28  111.08  3.000
 39G  H24  C29  N28  107.92  3.000
 39G  N28  S25  O27  107.05  3.000
 39G  O27  S25  O26  119.42  3.000
 39G  N28  S25  O26  106.92  3.000
 39G  O27  S25  C20  108.06  3.000
 39G  O26  S25  C20  108.29  3.000
 39G  N28  S25  C20  106.40  3.000
 39G  H18  C24  H17  107.90  3.000
 39G  H18  C24  H16  107.08  3.000
 39G  H17  C24  H16  107.42  3.000
 39G  H18  C24  C23  110.91  3.000
 39G  H17  C24  C23  111.54  3.000
 39G  H16  C24  C23  111.78  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
 39G  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 39G  CONST_02  C5   C4   N8   C9    180.00   0.0  0
 39G  CONST_03  C6   N7   N8   C9    180.00   0.0  0
 39G  CONST_04  C12  C13  C14  C9      0.00   0.0  0
 39G  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 39G  CONST_08  C13  C14  C9   C10     0.00   0.0  0
 39G  CONST_09  N8   C9   C10  C11   180.00   0.0  0
 39G  CONST_10  C14  C9   C10  C11     0.00   0.0  0
 39G  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 39G  CONST_12  N8   C9   C14  C13   180.00   0.0  0
 39G  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 39G  CONST_16  C22  C23  C18  C19     0.00   0.0  0
 39G  CONST_17  C23  C18  C19  C20     0.00   0.0  0
 39G  CONST_18  C23  C22  C21  C20     0.00   0.0  0
 39G  CONST_19  C18  C19  C20  C21     0.00   0.0  0
 39G  CONST_20  C18  C23  C22  C21     0.00   0.0  0
 39G  CONST_21  N7   C6   C5   C4      0.00   0.0  0
 39G  CONST_22  C6   N7   N8   C4      0.00   0.0  0
 39G  CONST_23  N7   N8   C4   C5      0.00   0.0  0
 39G  CONST_24  N8   N7   C6   C5      0.00   0.0  0
 39G  CONST_25  N8   C4   C5   C6      0.00   0.0  0
 39G  CONST_26  C6   C5   C4   C3    180.00   0.0  0
 39G  CONST_27  C9   N8   C4   C3      0.00   0.0  0
 39G  CONST_28  N7   N8   C4   C3    180.00   0.0  0
 39G  CONST_29  N8   C4   C5   C15   180.00   0.0  0
 39G  CONST_30  N7   C6   C5   C15   180.00   0.0  0
 39G  CONST_31  C24  C23  C18  C19   180.00   0.0  0
 39G  CONST_32  N17  C18  C19  C20   180.00   0.0  0
 39G  CONST_33  C24  C23  C22  C21   180.00   0.0  0
 39G  CONST_34  S25  C20  C21  C22   180.00   0.0  0
 39G  CONST_35  N17  C18  C23  C22   180.00   0.0  0
 39G  CONST_36  S25  C20  C19  C18   180.00   0.0  0
 39G  CONST_37  H9   C11  C10  C9    180.00   0.0  0
 39G  CONST_38  H11  C13  C14  C9    180.00   0.0  0
 39G  CONST_39  H10  C12  C11  C10   180.00   0.0  0
 39G  CONST_40  H12  C14  C9   C10   180.00   0.0  0
 39G  CONST_41  H8   C10  C11  C12   180.00   0.0  0
 39G  CONST_42  H14  C21  C20  C19   180.00   0.0  0
 39G  CONST_43  H15  C22  C21  C20   180.00   0.0  0
 39G  CONST_44  H13  C19  C20  C21   180.00   0.0  0
 39G  CONST_45  H22  C6   C5   C4    180.00   0.0  0
 39G  CONST_46  C18  N17  C15  C5    180.00   0.0  0
 39G  CONST_50  C18  N17  C15  O16     0.00   0.0  0
 39G  Var_01    C5   C4   C3   C2     91.35  30.0  2
 39G  Var_02    N28  S25  C20  C19    90.22  30.0  2
 39G  Var_03    O16  C15  C5   C4    -20.24  30.0  2
 39G  Var_04    H16  C24  C23  C22   114.50  30.0  2
 39G  Var_05    C4   C3   C2   C1   -178.63  30.0  3
 39G  Var_06    C30  N28  S25  C20    70.70  30.0  2
 39G  Var_07    H1   C1   C2   C3    -60.33  30.0  3
 39G  Var_08    H24  C29  N28  C30    59.95  30.0  3
 39G  Var_09    H19  C30  N28  S25   167.96  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
 39G  plan-1  C3   0.020
 39G  plan-1  C9   0.020
 39G  plan-1  C15  0.020
 39G  plan-1  C4   0.020
 39G  plan-1  C5   0.020
 39G  plan-1  C6   0.020
 39G  plan-1  N7   0.020
 39G  plan-1  N8   0.020
 39G  plan-1  H22  0.020
 39G  plan-2  C9   0.020
 39G  plan-2  C10  0.020
 39G  plan-2  C11  0.020
 39G  plan-2  C12  0.020
 39G  plan-2  C13  0.020
 39G  plan-2  C14  0.020
 39G  plan-2  N8   0.020
 39G  plan-2  H8   0.020
 39G  plan-2  H9   0.020
 39G  plan-2  H10  0.020
 39G  plan-2  H11  0.020
 39G  plan-2  H12  0.020
 39G  plan-3  C19  0.020
 39G  plan-3  C20  0.020
 39G  plan-3  C21  0.020
 39G  plan-3  C22  0.020
 39G  plan-3  N17  0.020
 39G  plan-3  C18  0.020
 39G  plan-3  C23  0.020
 39G  plan-3  H13  0.020
 39G  plan-3  H14  0.020
 39G  plan-3  H15  0.020
 39G  plan-3  S25  0.020
 39G  plan-3  C24  0.020
 39G  plan-4  C15  0.020
 39G  plan-4  C5   0.020
 39G  plan-4  O16  0.020
 39G  plan-4  N17  0.020
 39G  plan-4  C18  0.020
 39G  plan-4  H23  0.020

