# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:58:01 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC)c(OC)c(OC)c3
#
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
 96C  96C  4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole  ligand  51  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_96C
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
 96C  C01  C  CH3   0  -0.681   7.1017   1.9533  -0.5977
 96C  C02  C  CH2   0  -0.188   6.1284   0.8995  -0.1263
 96C  O03  O  O2    0  -0.472   4.8960   1.1005  -0.8043
 96C  C04  C  CR6   0   0.374   3.8723   0.2627  -0.5539
 96C  C05  C  CR16  0  -0.371   3.9233  -0.8015   0.3419
 96C  C06  C  CR16  0  -0.305   2.8027  -1.6039   0.5239
 96C  C07  C  CR6   0   0.004   1.6198  -1.3824  -0.1732
 96C  C08  C  CR5   0  -0.179   0.4579  -2.2570   0.0157
 96C  C09  C  CR15  0   0.021   0.4736  -3.6366   0.0460
 96C  N10  N  NR5   0  -0.264  -0.7960  -4.0471   0.1890
 96C  C11  C  CH3   0  -0.507  -1.2744  -5.4042   0.2955
 96C  N12  N  N     0  -0.309  -1.6466  -3.0346   0.2626
 96C  C13  C  CR5   0   0.264  -0.9142  -1.9343   0.1622
 96C  C14  C  CR6   0   0.082  -1.5587  -0.6166   0.2265
 96C  C15  C  CR16  0  -0.478  -0.9136   0.4444   0.8541
 96C  C16  C  CR6   0   0.353  -1.5297   1.6903   0.9187
 96C  O17  O  O2    0  -0.464  -0.9821   2.7756   1.4928
 96C  C18  C  CH3   0  -0.438   0.3340   2.6758   1.9986
 96C  C19  C  CR6   0   0.166  -2.8053   1.8700   0.3772
 96C  O20  O  O2    0  -0.481  -3.4191   3.0789   0.4690
 96C  C21  C  CH3   0  -0.408  -3.1672   3.9459  -0.6290
 96C  C22  C  CR6   0   0.352  -3.4504   0.7981  -0.2462
 96C  O23  O  O2    0  -0.465  -4.6689   1.0669  -0.7466
 96C  C24  C  CH3   0  -0.439  -5.3632   0.0331  -1.4162
 96C  C25  C  CR16  0  -0.475  -2.8277  -0.4446  -0.3199
 96C  C26  C  CR16  0  -0.287   1.5899  -0.3137  -1.0747
 96C  C27  C  CR16  0  -0.328   2.6898   0.4993  -1.2602
 96C  H1   H  HCH3  0   0.235   7.2734   1.8857  -1.6721
 96C  H2   H  HCH3  0   0.235   6.7480   2.9574  -0.3634
 96C  H3   H  HCH3  0   0.237   8.0586   1.8100  -0.0963
 96C  H4   H  HCH2  0   0.223   6.5172  -0.1022  -0.3386
 96C  H5   H  HCH2  0   0.223   5.9811   0.9729   0.9566
 96C  H6   H  HCR6  0   0.276   4.8157  -1.0201   0.9127
 96C  H7   H  HCR6  0   0.250   2.8573  -2.4144   1.2406
 96C  H8   H  HCR5  0   0.295   1.2918  -4.3331  -0.0463
 96C  H9   H  HCH3  0   0.261  -1.6963  -5.5834   1.2828
 96C  H10  H  HCH3  0   0.262  -2.0348  -5.5948  -0.4587
 96C  H11  H  HCH3  0   0.259  -0.4426  -6.0843   0.1384
 96C  H12  H  HCR6  0   0.276   0.0603   0.2846   1.2929
 96C  H13  H  HCH3  0   0.229   0.4095   1.9482   2.8106
 96C  H14  H  HCH3  0   0.223   1.0524   2.4088   1.2183
 96C  H15  H  HCH3  0   0.262   0.5893   3.6587   2.3867
 96C  H16  H  HCH3  0   0.221  -3.5455   3.5329  -1.5671
 96C  H17  H  HCH3  0   0.236  -3.6867   4.8808  -0.4253
 96C  H18  H  HCH3  0   0.221  -2.1012   4.1572  -0.7424
 96C  H19  H  HCH3  0   0.229  -4.8187  -0.3209  -2.2952
 96C  H20  H  HCH3  0   0.229  -5.5645  -0.8176  -0.7604
 96C  H21  H  HCH3  0   0.261  -6.3106   0.4579  -1.7382
 96C  H22  H  HCR6  0   0.273  -3.3068  -1.2809  -0.8090
 96C  H23  H  HCR6  0   0.248   0.6916  -0.1174  -1.6464
 96C  H24  H  HCR6  0   0.259   2.6472   1.3200  -1.9657

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
 96C  C18  O17  single    1.413  0.020  1.413
 96C  O17  C16  single    1.344  0.020  1.344
 96C  C21  O20  single    1.422  0.020  1.422
 96C  O20  C19  single    1.359  0.020  1.359
 96C  C16  C19  aromatic  1.397  0.020  1.397
 96C  C16  C15  aromatic  1.391  0.020  1.391
 96C  C19  C22  aromatic  1.398  0.020  1.398
 96C  C15  C14  aromatic  1.391  0.020  1.391
 96C  C22  O23  single    1.344  0.020  1.344
 96C  C22  C25  aromatic  1.392  0.020  1.392
 96C  O23  C24  single    1.414  0.020  1.414
 96C  C14  C25  aromatic  1.392  0.020  1.392
 96C  C14  C13  single    1.468  0.020  1.468
 96C  N12  C13  aromatic  1.326  0.020  1.326
 96C  N12  N10  aromatic  1.324  0.020  1.324
 96C  C13  C08  aromatic  1.417  0.020  1.417
 96C  N10  C11  single    1.443  0.020  1.443
 96C  N10  C09  aromatic  1.342  0.020  1.342
 96C  C06  C05  aromatic  1.390  0.020  1.390
 96C  C06  C07  aromatic  1.391  0.020  1.391
 96C  C08  C09  aromatic  1.380  0.020  1.380
 96C  C08  C07  single    1.467  0.020  1.467
 96C  C05  C04  aromatic  1.392  0.020  1.392
 96C  C07  C26  aromatic  1.399  0.020  1.399
 96C  C04  O03  single    1.346  0.020  1.346
 96C  C04  C27  aromatic  1.398  0.020  1.398
 96C  C26  C27  aromatic  1.380  0.020  1.380
 96C  O03  C02  single    1.421  0.020  1.421
 96C  C02  C01  single    1.510  0.020  1.510
 96C  C01  H1   single    0.970  0.020  1.090
 96C  C01  H2   single    0.970  0.020  1.090
 96C  C01  H3   single    0.970  0.020  1.090
 96C  C02  H4   single    0.970  0.020  1.090
 96C  C02  H5   single    0.970  0.020  1.090
 96C  C05  H6   single    0.930  0.020  1.080
 96C  C06  H7   single    0.930  0.020  1.080
 96C  C09  H8   single    0.930  0.020  1.080
 96C  C11  H9   single    0.970  0.020  1.090
 96C  C11  H10  single    0.970  0.020  1.090
 96C  C11  H11  single    0.970  0.020  1.090
 96C  C15  H12  single    0.930  0.020  1.080
 96C  C18  H13  single    0.970  0.020  1.090
 96C  C18  H14  single    0.970  0.020  1.090
 96C  C18  H15  single    0.970  0.020  1.090
 96C  C21  H16  single    0.970  0.020  1.090
 96C  C21  H17  single    0.970  0.020  1.090
 96C  C21  H18  single    0.970  0.020  1.090
 96C  C24  H19  single    0.970  0.020  1.090
 96C  C24  H20  single    0.970  0.020  1.090
 96C  C24  H21  single    0.970  0.020  1.090
 96C  C25  H22  single    0.930  0.020  1.080
 96C  C26  H23  single    0.930  0.020  1.080
 96C  C27  H24  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
 96C  H3   C01  H2   107.89  3.000
 96C  H3   C01  H1   107.88  3.000
 96C  H2   C01  H1   108.66  3.000
 96C  H3   C01  C02  109.31  3.000
 96C  H2   C01  C02  111.50  3.000
 96C  H1   C01  C02  111.46  3.000
 96C  H5   C02  H4   107.50  3.000
 96C  H5   C02  O03  110.22  3.000
 96C  H4   C02  O03  110.17  3.000
 96C  H5   C02  C01  110.40  3.000
 96C  H4   C02  C01  110.42  3.000
 96C  O03  C02  C01  108.14  3.000
 96C  C04  O03  C02  118.87  3.000
 96C  C27  C04  C05  119.05  3.000
 96C  C27  C04  O03  116.36  3.000
 96C  C05  C04  O03  124.58  3.000
 96C  H6   C05  C06  118.64  3.000
 96C  H6   C05  C04  121.62  3.000
 96C  C06  C05  C04  119.74  3.000
 96C  H7   C06  C07  119.58  3.000
 96C  H7   C06  C05  118.54  3.000
 96C  C07  C06  C05  121.87  3.000
 96C  C26  C07  C08  121.45  3.000
 96C  C26  C07  C06  117.58  3.000
 96C  C08  C07  C06  120.95  3.000
 96C  C13  C08  C09  103.67  3.000
 96C  C09  C08  C07  126.16  3.000
 96C  C13  C08  C07  130.14  3.000
 96C  H8   C09  N10  121.97  3.000
 96C  H8   C09  C08  130.72  3.000
 96C  N10  C09  C08  107.30  3.000
 96C  N12  N10  C11  120.13  3.000
 96C  C11  N10  C09  127.53  3.000
 96C  N12  N10  C09  112.32  3.000
 96C  H11  C11  H10  108.99  3.000
 96C  H11  C11  H9   108.96  3.000
 96C  H10  C11  H9   109.21  3.000
 96C  H11  C11  N10  108.93  3.000
 96C  H10  C11  N10  110.21  3.000
 96C  H9   C11  N10  110.51  3.000
 96C  C13  N12  N10  105.99  3.000
 96C  C14  C13  N12  119.94  3.000
 96C  N12  C13  C08  110.72  3.000
 96C  C14  C13  C08  129.34  3.000
 96C  C25  C14  C15  120.36  3.000
 96C  C25  C14  C13  119.59  3.000
 96C  C15  C14  C13  120.04  3.000
 96C  H12  C15  C16  120.85  3.000
 96C  H12  C15  C14  119.24  3.000
 96C  C16  C15  C14  119.90  3.000
 96C  C19  C16  O17  115.69  3.000
 96C  C19  C16  C15  120.09  3.000
 96C  O17  C16  C15  124.22  3.000
 96C  C18  O17  C16  118.37  3.000
 96C  H15  C18  H14  108.73  3.000
 96C  H15  C18  H13  108.69  3.000
 96C  H14  C18  H13  108.79  3.000
 96C  H15  C18  O17  106.42  3.000
 96C  H14  C18  O17  111.93  3.000
 96C  H13  C18  O17  112.16  3.000
 96C  C22  C19  O20  120.25  3.000
 96C  C22  C19  C16  119.70  3.000
 96C  O20  C19  C16  120.04  3.000
 96C  C21  O20  C19  114.23  3.000
 96C  H18  C21  H17  108.60  3.000
 96C  H18  C21  H16  108.77  3.000
 96C  H17  C21  H16  108.66  3.000
 96C  H18  C21  O20  111.78  3.000
 96C  H17  C21  O20  107.14  3.000
 96C  H16  C21  O20  111.79  3.000
 96C  C25  C22  O23  124.35  3.000
 96C  C25  C22  C19  120.12  3.000
 96C  O23  C22  C19  115.53  3.000
 96C  C24  O23  C22  118.37  3.000
 96C  H21  C24  H20  108.75  3.000
 96C  H21  C24  H19  108.82  3.000
 96C  H20  C24  H19  108.80  3.000
 96C  H21  C24  O23  106.41  3.000
 96C  H20  C24  O23  112.05  3.000
 96C  H19  C24  O23  111.90  3.000
 96C  H22  C25  C22  121.09  3.000
 96C  H22  C25  C14  119.08  3.000
 96C  C22  C25  C14  119.82  3.000
 96C  H23  C26  C27  118.91  3.000
 96C  H23  C26  C07  119.78  3.000
 96C  C27  C26  C07  121.31  3.000
 96C  H24  C27  C26  120.17  3.000
 96C  H24  C27  C04  119.39  3.000
 96C  C26  C27  C04  120.44  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
 96C  CONST_01  C07  C06  C05  C04     0.00   0.0  0
 96C  CONST_02  C07  C26  C27  C04     0.00   0.0  0
 96C  CONST_03  C08  C07  C06  C05   180.00   0.0  0
 96C  CONST_04  C26  C07  C06  C05     0.00   0.0  0
 96C  CONST_05  C26  C27  C04  C05     0.00   0.0  0
 96C  CONST_06  C27  C04  C05  C06     0.00   0.0  0
 96C  CONST_09  C27  C26  C07  C06     0.00   0.0  0
 96C  CONST_10  C14  C13  C08  C07     0.00   0.0  0
 96C  CONST_11  N12  C13  C08  C07   180.00   0.0  0
 96C  CONST_12  N10  C09  C08  C07   180.00   0.0  0
 96C  CONST_15  N10  N12  C13  C08     0.00   0.0  0
 96C  CONST_16  N12  N10  C09  C08     0.00   0.0  0
 96C  CONST_17  C27  C26  C07  C08   180.00   0.0  0
 96C  CONST_18  C13  N12  N10  C09     0.00   0.0  0
 96C  CONST_19  C14  C13  C08  C09   180.00   0.0  0
 96C  CONST_20  N12  C13  C08  C09     0.00   0.0  0
 96C  CONST_22  C14  C13  N12  N10   180.00   0.0  0
 96C  CONST_23  C13  C08  C09  N10     0.00   0.0  0
 96C  CONST_26  C16  C15  C14  C13   180.00   0.0  0
 96C  CONST_27  C22  C25  C14  C13   180.00   0.0  0
 96C  CONST_29  C19  C16  C15  C14     0.00   0.0  0
 96C  CONST_30  C19  C22  C25  C14     0.00   0.0  0
 96C  CONST_31  C22  C19  C16  C15     0.00   0.0  0
 96C  CONST_32  C22  C25  C14  C15     0.00   0.0  0
 96C  CONST_33  C25  C22  C19  C16     0.00   0.0  0
 96C  CONST_34  C25  C14  C15  C16     0.00   0.0  0
 96C  CONST_35  C06  C05  C04  O03   180.00   0.0  0
 96C  CONST_36  C26  C27  C04  O03   180.00   0.0  0
 96C  CONST_37  C11  N10  C09  C08   180.00   0.0  0
 96C  CONST_38  C13  N12  N10  C11   180.00   0.0  0
 96C  CONST_39  O17  C16  C15  C14   180.00   0.0  0
 96C  CONST_40  O23  C22  C25  C14   180.00   0.0  0
 96C  CONST_41  O20  C19  C16  C15   180.00   0.0  0
 96C  CONST_42  O23  C22  C19  C16   180.00   0.0  0
 96C  CONST_43  C22  C19  C16  O17   180.00   0.0  0
 96C  CONST_44  C25  C22  C19  O20   180.00   0.0  0
 96C  CONST_45  H7   C06  C05  C04   180.00   0.0  0
 96C  CONST_46  H23  C26  C27  C04   180.00   0.0  0
 96C  CONST_47  H24  C27  C04  C05   180.00   0.0  0
 96C  CONST_48  H6   C05  C06  C07   180.00   0.0  0
 96C  CONST_49  H8   C09  C08  C07     0.00   0.0  0
 96C  CONST_50  H12  C15  C14  C13     0.00   0.0  0
 96C  CONST_51  H22  C25  C14  C13     0.00   0.0  0
 96C  Var_01    C05  C04  O03  C02     0.47  30.0  1
 96C  Var_02    C19  C16  O17  C18  -176.85  30.0  2
 96C  Var_03    C22  C19  O20  C21   -89.87  30.0  2
 96C  Var_04    C25  C22  O23  C24    -1.23  30.0  1
 96C  Var_05    H9   C11  N10  C09   113.85  30.0  2
 96C  Var_06    H4   C02  O03  C04    58.50  30.0  3
 96C  Var_07    H13  C18  O17  C16   -62.90  30.0  3
 96C  Var_08    H16  C21  O20  C19    62.56  30.0  3
 96C  Var_09    H19  C24  O23  C22   -61.13  30.0  3
 96C  Var_10    H1   C01  C02  O03   -60.25  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
 96C  plan-1  C07  0.020
 96C  plan-1  C08  0.020
 96C  plan-1  C09  0.020
 96C  plan-1  N10  0.020
 96C  plan-1  C11  0.020
 96C  plan-1  N12  0.020
 96C  plan-1  C13  0.020
 96C  plan-1  C14  0.020
 96C  plan-1  H8   0.020
 96C  plan-2  O03  0.020
 96C  plan-2  C04  0.020
 96C  plan-2  C05  0.020
 96C  plan-2  C06  0.020
 96C  plan-2  C07  0.020
 96C  plan-2  C08  0.020
 96C  plan-2  C26  0.020
 96C  plan-2  C27  0.020
 96C  plan-2  H6   0.020
 96C  plan-2  H7   0.020
 96C  plan-2  H23  0.020
 96C  plan-2  H24  0.020
 96C  plan-3  C13  0.020
 96C  plan-3  C14  0.020
 96C  plan-3  C15  0.020
 96C  plan-3  C16  0.020
 96C  plan-3  O17  0.020
 96C  plan-3  C19  0.020
 96C  plan-3  O20  0.020
 96C  plan-3  C22  0.020
 96C  plan-3  O23  0.020
 96C  plan-3  C25  0.020
 96C  plan-3  H12  0.020
 96C  plan-3  H22  0.020

