# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:47:10 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC2CCCC2)C3=NN(C4CCCCCC4)C(=O)C3(C)C
#
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
 J2E  J2E  2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-pyrazol-3-one  ligand  63  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J2E
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
 J2E  O1   O  O2    0  -0.456  -5.0297  -0.5881  -0.2133
 J2E  C7   C  CH1   0  -0.074   3.6473  -0.1597  -0.0623
 J2E  O2   O  O     0  -0.472   3.6614  -3.1083   0.3170
 J2E  C6   C  CR5   0   0.376   0.4669  -1.6610   0.0294
 J2E  C1   C  CH3   0  -0.439  -6.0016  -1.6133  -0.1436
 J2E  N1   N  N     0  -0.258   1.2705  -0.6678  -0.0761
 J2E  C5   C  CR6   0   0.055  -0.9775  -1.4462  -0.0300
 J2E  C4   C  CR16  0  -0.354  -1.8942  -2.4790   0.0816
 J2E  C3   C  CR16  0  -0.367  -3.2628  -2.2230   0.0242
 J2E  C2   C  CR6   0   0.292  -3.7358  -0.9340  -0.1438
 J2E  C13  C  CH2   0  -0.433   3.5613   0.8347   1.0982
 J2E  C14  C  CR5   0   0.636   2.6441  -2.4525   0.1934
 J2E  C12  C  CH2   0  -0.452   4.8576   1.6198   1.3009
 J2E  C11  C  CH2   0  -0.424   4.9951   2.9033   0.4814
 J2E  C17  C  CH3   0  -0.638   0.9382  -3.6561   1.5453
 J2E  C15  C  CR5   0  -0.441   1.2077  -2.9640   0.2063
 J2E  C10  C  CH2   0  -0.444   4.4743   2.8351  -0.9551
 J2E  C9   C  CH2   0  -0.443   4.7504   1.5222  -1.6886
 J2E  C8   C  CH2   0  -0.424   3.6841   0.4533  -1.4608
 J2E  C18  C  CR16  0  -0.425  -1.4598  -0.1365  -0.2008
 J2E  C19  C  CR6   0   0.356  -2.8109   0.1317  -0.2575
 J2E  C20  C  CH1   0  -0.013  -2.4921   2.4808  -0.5462
 J2E  C21  C  CH2   0  -0.477  -1.8768   2.8747   0.8124
 J2E  C22  C  CH2   0  -0.451  -2.6948   4.0786   1.3267
 J2E  C23  C  CH2   0  -0.447  -3.9169   4.1617   0.4092
 J2E  C24  C  CH2   0  -0.458  -3.3728   3.6633  -0.9252
 J2E  N2   N  NR5   0  -0.363   2.5571  -1.1161   0.0142
 J2E  O3   O  O2    0  -0.476  -3.3538   1.3478  -0.4279
 J2E  H1   H  HCH1  0   0.248   4.5528  -0.7562   0.0765
 J2E  H2   H  HCH3  0   0.262  -6.9686  -1.1289  -0.2522
 J2E  H3   H  HCH3  0   0.231  -5.8788  -2.3448  -0.9462
 J2E  H4   H  HCH3  0   0.231  -5.9758  -2.1356   0.8163
 J2E  H5   H  HCR6  0   0.245  -1.5773  -3.5021   0.2190
 J2E  H6   H  HCR6  0   0.286  -3.9468  -3.0554   0.1130
 J2E  H7   H  HCH2  0   0.230   2.7100   1.5078   0.9614
 J2E  H8   H  HCH2  0   0.239   3.3566   0.2592   2.0046
 J2E  H9   H  HCH2  0   0.237   4.9515   1.8818   2.3570
 J2E  H10  H  HCH2  0   0.219   5.7020   0.9541   1.0956
 J2E  H11  H  HCH2  0   0.219   4.4750   3.7167   0.9948
 J2E  H12  H  HCH2  0   0.220   6.0512   3.1862   0.4697
 J2E  H13  H  HCH3  0   0.250   1.7211  -4.7579  -0.8781
 J2E  H14  H  HCH3  0   0.249   0.0157  -4.3341  -0.9990
 J2E  H15  H  HCH3  0   0.247   1.2107  -3.4313  -1.9278
 J2E  H16  H  HCH3  0   0.247   1.0332  -2.9651   2.3832
 J2E  H17  H  HCH3  0   0.249  -0.0612  -4.0861   1.5757
 J2E  H18  H  HCH3  0   0.250   1.6546  -4.4655   1.6860
 J2E  H19  H  HCH2  0   0.215   3.3946   3.0163  -0.9662
 J2E  H20  H  HCH2  0   0.231   4.9131   3.6656  -1.5135
 J2E  H21  H  HCH2  0   0.235   4.7809   1.7190  -2.7627
 J2E  H22  H  HCH2  0   0.220   5.7420   1.1367  -1.4292
 J2E  H23  H  HCH2  0   0.234   3.8329  -0.3603  -2.1763
 J2E  H24  H  HCH2  0   0.225   2.7040   0.8864  -1.6836
 J2E  H25  H  HCR6  0   0.280  -0.7387   0.6645  -0.2803
 J2E  H26  H  HCH1  0   0.249  -1.7346   2.2768  -1.3102
 J2E  H27  H  HCH2  0   0.252  -1.9095   2.0379   1.5115
 J2E  H28  H  HCH2  0   0.243  -0.8233   3.1315   0.6916
 J2E  H29  H  HCH2  0   0.236  -2.9657   3.9755   2.3777
 J2E  H30  H  HCH2  0   0.229  -2.1061   4.9940   1.2383
 J2E  H31  H  HCH2  0   0.225  -4.7139   3.5035   0.7644
 J2E  H32  H  HCH2  0   0.235  -4.3320   5.1684   0.3483
 J2E  H33  H  HCH2  0   0.237  -2.7369   4.4313  -1.3742
 J2E  H34  H  HCH2  0   0.245  -4.1355   3.4031  -1.6608
 J2E  C16  C  CH3   0  -0.635   1.0242  -3.9248  -0.9736

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
 J2E  C12  C13  single    1.529  0.020  1.529
 J2E  C12  C11  single    1.529  0.020  1.529
 J2E  C13  C7   single    1.531  0.020  1.531
 J2E  O2   C14  double    1.217  0.020  1.217
 J2E  C11  C10  single    1.530  0.020  1.530
 J2E  C17  C15  single    1.531  0.020  1.531
 J2E  C7   N2   single    1.452  0.020  1.452
 J2E  C7   C8   single    1.527  0.020  1.527
 J2E  C14  N2   single    1.351  0.020  1.351
 J2E  C14  C15  single    1.525  0.020  1.525
 J2E  N2   N1   single    1.365  0.020  1.365
 J2E  C15  C6   single    1.509  0.020  1.509
 J2E  C15  C16  single    1.533  0.020  1.533
 J2E  N1   C6   double    1.282  0.020  1.282
 J2E  C22  C21  single    1.544  0.020  1.544
 J2E  C22  C23  single    1.530  0.020  1.530
 J2E  C10  C9   single    1.529  0.020  1.529
 J2E  C9   C8   single    1.527  0.020  1.527
 J2E  C6   C5   single    1.461  0.020  1.461
 J2E  C21  C20  single    1.543  0.020  1.543
 J2E  C20  C24  single    1.522  0.020  1.522
 J2E  C20  O3   single    1.428  0.020  1.428
 J2E  C23  C24  single    1.525  0.020  1.525
 J2E  C18  C5   aromatic  1.406  0.020  1.406
 J2E  C18  C19  aromatic  1.379  0.020  1.379
 J2E  C5   C4   aromatic  1.385  0.020  1.385
 J2E  O3   C19  single    1.343  0.020  1.343
 J2E  C19  C2   aromatic  1.416  0.020  1.416
 J2E  C4   C3   aromatic  1.394  0.020  1.394
 J2E  C2   C3   aromatic  1.383  0.020  1.383
 J2E  C2   O1   single    1.341  0.020  1.341
 J2E  O1   C1   single    1.414  0.020  1.414
 J2E  C7   H1   single    0.970  0.020  1.090
 J2E  C1   H2   single    0.970  0.020  1.090
 J2E  C1   H3   single    0.970  0.020  1.090
 J2E  C1   H4   single    0.970  0.020  1.090
 J2E  C4   H5   single    0.930  0.020  1.080
 J2E  C3   H6   single    0.930  0.020  1.080
 J2E  C13  H7   single    0.970  0.020  1.090
 J2E  C13  H8   single    0.970  0.020  1.090
 J2E  C12  H9   single    0.970  0.020  1.090
 J2E  C12  H10  single    0.970  0.020  1.090
 J2E  C11  H11  single    0.970  0.020  1.090
 J2E  C11  H12  single    0.970  0.020  1.090
 J2E  C16  H13  single    0.970  0.020  1.090
 J2E  C16  H14  single    0.970  0.020  1.090
 J2E  C16  H15  single    0.970  0.020  1.090
 J2E  C17  H16  single    0.970  0.020  1.090
 J2E  C17  H17  single    0.970  0.020  1.090
 J2E  C17  H18  single    0.970  0.020  1.090
 J2E  C10  H19  single    0.970  0.020  1.090
 J2E  C10  H20  single    0.970  0.020  1.090
 J2E  C9   H21  single    0.970  0.020  1.090
 J2E  C9   H22  single    0.970  0.020  1.090
 J2E  C8   H23  single    0.970  0.020  1.090
 J2E  C8   H24  single    0.970  0.020  1.090
 J2E  C18  H25  single    0.930  0.020  1.080
 J2E  C20  H26  single    0.970  0.020  1.090
 J2E  C21  H27  single    0.970  0.020  1.090
 J2E  C21  H28  single    0.970  0.020  1.090
 J2E  C22  H29  single    0.970  0.020  1.090
 J2E  C22  H30  single    0.970  0.020  1.090
 J2E  C23  H31  single    0.970  0.020  1.090
 J2E  C23  H32  single    0.970  0.020  1.090
 J2E  C24  H33  single    0.970  0.020  1.090
 J2E  C24  H34  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
 J2E  C2   O1   C1   118.26  3.000
 J2E  H1   C7   N2   104.82  3.000
 J2E  H1   C7   C8   108.38  3.000
 J2E  N2   C7   C8   109.31  3.000
 J2E  H1   C7   C13  107.74  3.000
 J2E  C8   C7   C13  115.78  3.000
 J2E  N2   C7   C13  110.23  3.000
 J2E  C15  C6   C5   128.08  3.000
 J2E  C5   C6   N1   120.16  3.000
 J2E  C15  C6   N1   111.76  3.000
 J2E  H4   C1   H3   108.81  3.000
 J2E  H4   C1   H2   108.76  3.000
 J2E  H3   C1   H2   108.96  3.000
 J2E  H4   C1   O1   111.93  3.000
 J2E  H3   C1   O1   111.82  3.000
 J2E  H2   C1   O1   106.46  3.000
 J2E  N2   N1   C6   109.32  3.000
 J2E  C18  C5   C4   118.51  3.000
 J2E  C4   C5   C6   122.76  3.000
 J2E  C18  C5   C6   118.73  3.000
 J2E  H5   C4   C3   117.87  3.000
 J2E  H5   C4   C5   121.49  3.000
 J2E  C3   C4   C5   120.63  3.000
 J2E  H6   C3   C2   120.74  3.000
 J2E  H6   C3   C4   118.46  3.000
 J2E  C2   C3   C4   120.80  3.000
 J2E  C19  C2   C3   119.20  3.000
 J2E  C3   C2   O1   125.21  3.000
 J2E  C19  C2   O1   115.59  3.000
 J2E  H8   C13  H7   106.38  3.000
 J2E  H8   C13  C12  108.61  3.000
 J2E  H7   C13  C12  111.12  3.000
 J2E  H8   C13  C7   107.29  3.000
 J2E  H7   C13  C7   110.40  3.000
 J2E  C12  C13  C7   112.73  3.000
 J2E  N2   C14  C15  105.80  3.000
 J2E  C15  C14  O2   127.30  3.000
 J2E  N2   C14  O2   126.90  3.000
 J2E  H10  C12  H9   105.12  3.000
 J2E  H10  C12  C11  109.91  3.000
 J2E  H9   C12  C11  108.01  3.000
 J2E  H10  C12  C13  108.47  3.000
 J2E  H9   C12  C13  108.92  3.000
 J2E  C11  C12  C13  115.87  3.000
 J2E  H12  C11  H11  105.79  3.000
 J2E  H12  C11  C10  109.29  3.000
 J2E  H11  C11  C10  108.19  3.000
 J2E  H12  C11  C12  108.05  3.000
 J2E  H11  C11  C12  109.27  3.000
 J2E  C10  C11  C12  115.80  3.000
 J2E  H18  C17  H17  107.85  3.000
 J2E  H18  C17  H16  108.31  3.000
 J2E  H17  C17  H16  107.99  3.000
 J2E  H18  C17  C15  109.45  3.000
 J2E  H17  C17  C15  111.38  3.000
 J2E  H16  C17  C15  111.73  3.000
 J2E  C17  C15  C16  111.64  3.000
 J2E  C16  C15  C14  108.45  3.000
 J2E  C17  C15  C14  108.95  3.000
 J2E  C16  C15  C6   113.09  3.000
 J2E  C14  C15  C6    99.89  3.000
 J2E  C17  C15  C6   113.98  3.000
 J2E  H20  C10  H19  105.37  3.000
 J2E  H20  C10  C9   109.57  3.000
 J2E  H19  C10  C9   108.38  3.000
 J2E  H20  C10  C11  108.02  3.000
 J2E  H19  C10  C11  109.75  3.000
 J2E  C9   C10  C11  115.30  3.000
 J2E  H22  C9   H21  105.73  3.000
 J2E  H22  C9   C8   110.52  3.000
 J2E  H21  C9   C8   107.00  3.000
 J2E  H22  C9   C10  110.62  3.000
 J2E  H21  C9   C10  108.79  3.000
 J2E  C8   C9   C10  113.79  3.000
 J2E  H24  C8   H23  106.44  3.000
 J2E  H24  C8   C9   108.54  3.000
 J2E  H23  C8   C9   109.15  3.000
 J2E  H24  C8   C7   108.89  3.000
 J2E  H23  C8   C7   107.68  3.000
 J2E  C9   C8   C7   115.75  3.000
 J2E  H25  C18  C19  120.44  3.000
 J2E  H25  C18  C5   118.07  3.000
 J2E  C19  C18  C5   121.49  3.000
 J2E  O3   C19  C18  125.29  3.000
 J2E  O3   C19  C2   115.33  3.000
 J2E  C18  C19  C2   119.38  3.000
 J2E  H26  C20  O3   109.11  3.000
 J2E  H26  C20  C24  111.79  3.000
 J2E  O3   C20  C24  106.73  3.000
 J2E  H26  C20  C21  112.71  3.000
 J2E  O3   C20  C21  111.73  3.000
 J2E  C24  C20  C21  104.58  3.000
 J2E  H28  C21  H27  106.29  3.000
 J2E  H28  C21  C22  111.40  3.000
 J2E  H27  C21  C22  111.64  3.000
 J2E  H28  C21  C20  110.35  3.000
 J2E  H27  C21  C20  110.90  3.000
 J2E  C22  C21  C20  106.33  3.000
 J2E  H30  C22  H29  106.93  3.000
 J2E  H30  C22  C23  109.66  3.000
 J2E  H29  C22  C23  112.63  3.000
 J2E  H30  C22  C21  109.95  3.000
 J2E  H29  C22  C21  112.28  3.000
 J2E  C23  C22  C21  105.41  3.000
 J2E  H32  C23  H31  107.25  3.000
 J2E  H32  C23  C24  112.87  3.000
 J2E  H31  C23  C24  110.35  3.000
 J2E  H32  C23  C22  112.80  3.000
 J2E  H31  C23  C22  110.77  3.000
 J2E  C24  C23  C22  102.82  3.000
 J2E  H34  C24  H33  107.29  3.000
 J2E  H34  C24  C23  114.74  3.000
 J2E  H33  C24  C23  109.71  3.000
 J2E  H34  C24  C20  112.77  3.000
 J2E  H33  C24  C20  108.14  3.000
 J2E  C23  C24  C20  104.03  3.000
 J2E  C14  N2   N1   113.21  3.000
 J2E  N1   N2   C7   119.18  3.000
 J2E  C14  N2   C7   127.59  3.000
 J2E  C20  O3   C19  119.01  3.000
 J2E  H15  C16  H14  107.95  3.000
 J2E  H15  C16  H13  108.24  3.000
 J2E  H14  C16  H13  107.87  3.000
 J2E  H15  C16  C15  111.69  3.000
 J2E  H14  C16  C15  111.38  3.000
 J2E  H13  C16  C15  109.58  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
 J2E  CONST_01  C2   C19  C18  C5      0.00   0.0  0
 J2E  CONST_02  C2   C3   C4   C5      0.00   0.0  0
 J2E  CONST_03  C19  C18  C5   C4      0.00   0.0  0
 J2E  CONST_04  C19  C2   C3   C4      0.00   0.0  0
 J2E  CONST_05  C18  C5   C4   C3      0.00   0.0  0
 J2E  CONST_06  C18  C19  C2   C3      0.00   0.0  0
 J2E  CONST_07  C19  C18  C5   C6    180.00   0.0  0
 J2E  CONST_08  C3   C4   C5   C6    180.00   0.0  0
 J2E  CONST_09  C15  C14  N2   C7    180.00   0.0  0
 J2E  CONST_10  C15  C14  N2   N1      0.00   0.0  0
 J2E  CONST_11  C18  C19  C2   O1    180.00   0.0  0
 J2E  CONST_12  C4   C3   C2   O1    180.00   0.0  0
 J2E  CONST_13  O3   C19  C18  C5    180.00   0.0  0
 J2E  CONST_14  O3   C19  C2   C3    180.00   0.0  0
 J2E  CONST_15  O2   C14  N2   C7      0.00   0.0  0
 J2E  CONST_16  N1   N2   C14  O2    180.00   0.0  0
 J2E  CONST_17  H25  C18  C5   C6      0.00   0.0  0
 J2E  CONST_18  H5   C4   C5   C6      0.00   0.0  0
 J2E  CONST_19  H6   C3   C4   C5    180.00   0.0  0
 J2E  Var_01    N2   C14  C15  C6     -0.87  30.0  1
 J2E  Var_02    C14  N2   N1   C6     -0.32  30.0  1
 J2E  Var_03    C14  C15  C6   N1      0.74  30.0  1
 J2E  Var_04    C18  C5   C6   N1     -0.15  30.0  2
 J2E  Var_05    C23  C22  C21  C20    11.24  30.0  1
 J2E  Var_06    C22  C23  C24  C20    41.62  30.0  1
 J2E  Var_07    C24  C23  C22  C21   -32.30  30.0  1
 J2E  Var_08    C19  C2   O1   C1    178.27  30.0  1
 J2E  Var_09    H16  C17  C15  C6    -48.28  30.0  3
 J2E  Var_10    H13  C16  C15  C6    169.51  30.0  3
 J2E  Var_11    H2   C1   O1   C2   -178.07  30.0  3

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
 J2E  chir_01  C7   C13  N2   C8  negativ
 J2E  chir_02  C20  C21  C24  O3  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
 J2E  plan-1  C7   0.020
 J2E  plan-1  O2   0.020
 J2E  plan-1  N1   0.020
 J2E  plan-1  C14  0.020
 J2E  plan-1  C15  0.020
 J2E  plan-1  N2   0.020
 J2E  plan-2  O1   0.020
 J2E  plan-2  C6   0.020
 J2E  plan-2  C5   0.020
 J2E  plan-2  C4   0.020
 J2E  plan-2  C3   0.020
 J2E  plan-2  C2   0.020
 J2E  plan-2  C18  0.020
 J2E  plan-2  C19  0.020
 J2E  plan-2  O3   0.020
 J2E  plan-2  H5   0.020
 J2E  plan-2  H6   0.020
 J2E  plan-2  H25  0.020

