# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:25:37 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)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
 863  863  5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one  ligand  53  25  .  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_863
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
 863  C1   C  CH3   0  -0.439  -4.1860   3.3283   0.0282
 863  C10  C  CR5   0   0.638   3.9945   0.4178  -0.1538
 863  C11  C  CR5   0  -0.439   2.9027   1.4795  -0.2324
 863  C12  C  CH3   0  -0.639   3.1449   2.5057   0.8789
 863  C13  C  CH3   0  -0.637   2.9429   2.1242  -1.6216
 863  C14  C  CR16  0  -0.427  -0.7099   0.0599   0.2371
 863  C15  C  CR6   0   0.361  -2.0460   0.3978   0.2815
 863  C16  C  CH1   0  -0.022  -2.7882  -1.8500   0.6468
 863  C17  C  CH2   0  -0.454  -4.0944  -2.4957   1.0803
 863  C18  C  CH2   0  -0.450  -4.8949  -2.5993  -0.2154
 863  C19  C  CH2   0  -0.445  -3.8421  -2.9675  -1.2746
 863  C2   C  CR6   0   0.292  -2.4268   1.7513   0.1131
 863  C20  C  CH2   0  -0.478  -2.4796  -2.5197  -0.6973
 863  C3   C  CR16  0  -0.366  -1.4485   2.7099  -0.0797
 863  C4   C  CR16  0  -0.353  -0.1021   2.3541  -0.1177
 863  C5   C  CR6   0   0.056   0.2852   1.0333   0.0374
 863  C6   C  CR5   0   0.375   1.6856   0.6173  -0.0013
 863  C8   C  CH3   0  -0.648   3.6770  -2.5759   1.6749
 863  C9   C  CH3   0  -0.648   3.4639  -3.0275  -0.8051
 863  N1   N  N     0  -0.260   1.9998  -0.6136   0.1688
 863  N2   N  NR5   0  -0.346   3.3559  -0.7495   0.0807
 863  O1   O  O2    0  -0.455  -3.7453   1.9911   0.1599
 863  O2   O  O     0  -0.472   5.1939   0.5834  -0.2736
 863  O3   O  O2    0  -0.475  -3.0598  -0.4569   0.4901
 863  H1   H  HCH3  0   0.262  -5.2709   3.3035   0.0916
 863  H2   H  HCH3  0   0.231  -3.7996   3.9635   0.8294
 863  H3   H  HCH3  0   0.230  -3.8978   3.7599  -0.9339
 863  H4   H  HCH3  0   0.251   4.1241   2.9648   0.7431
 863  H5   H  HCH3  0   0.249   2.3996   3.2991   0.8622
 863  H6   H  HCH3  0   0.248   3.1207   2.0426   1.8658
 863  H7   H  HCH3  0   0.248   2.7695   1.3906  -2.4095
 863  H8   H  HCH3  0   0.248   2.1961   2.9103  -1.7225
 863  H9   H  HCH3  0   0.250   3.9222   2.5745  -1.7856
 863  H10  H  HCR6  0   0.279  -0.3991  -0.9686   0.3548
 863  H11  H  HCH1  0   0.250  -1.9940  -1.9882   1.3875
 863  H12  H  HCH2  0   0.237  -3.8686  -3.4926   1.4682
 863  H13  H  HCH2  0   0.245  -4.5954  -1.9418   1.8761
 863  H14  H  HCH2  0   0.234  -5.6996  -3.3321  -0.1529
 863  H15  H  HCH2  0   0.228  -5.3548  -1.6366  -0.4471
 863  H16  H  HCH2  0   0.231  -3.8389  -4.0439  -1.4514
 863  H17  H  HCH2  0   0.234  -4.0543  -2.4950  -2.2337
 863  H18  H  HCH2  0   0.251  -1.9366  -1.8567  -1.3723
 863  H19  H  HCH2  0   0.244  -1.8291  -3.3782  -0.5223
 863  H20  H  HCR6  0   0.286  -1.7097   3.7515  -0.2055
 863  H21  H  HCR6  0   0.245   0.6250   3.1382  -0.2651
 863  H22  H  HCH1  0   0.257   5.0220  -1.9081   0.1467
 863  H23  H  HCH3  0   0.236   4.1951  -3.5212   1.8351
 863  H24  H  HCH3  0   0.237   4.0293  -1.8683   2.4257
 863  H25  H  HCH3  0   0.230   2.6113  -2.7453   1.8334
 863  H26  H  HCH3  0   0.231   2.3854  -3.1763  -0.7412
 863  H27  H  HCH3  0   0.237   3.7035  -2.6611  -1.8035
 863  H28  H  HCH3  0   0.235   3.9451  -3.9973  -0.6786
 863  C7   C  CH1   0  -0.109   3.9488  -2.0620   0.2674

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
 863  O2   C10  double    1.217  0.020  1.217
 863  C13  C11  single    1.532  0.020  1.532
 863  C10  N2   single    1.351  0.020  1.351
 863  C10  C11  single    1.525  0.020  1.525
 863  C7   C8   single    1.523  0.020  1.523
 863  C7   N2   single    1.452  0.020  1.452
 863  C7   C9   single    1.522  0.020  1.522
 863  N2   N1   single    1.366  0.020  1.366
 863  C11  C6   single    1.509  0.020  1.509
 863  C11  C12  single    1.532  0.020  1.532
 863  C19  C18  single    1.538  0.020  1.538
 863  C19  C20  single    1.546  0.020  1.546
 863  N1   C6   double    1.282  0.020  1.282
 863  C6   C5   single    1.461  0.020  1.461
 863  C18  C17  single    1.527  0.020  1.527
 863  C20  C16  single    1.533  0.020  1.533
 863  C16  C17  single    1.520  0.020  1.520
 863  C16  O3   single    1.428  0.020  1.428
 863  C5   C14  aromatic  1.406  0.020  1.406
 863  C5   C4   aromatic  1.385  0.020  1.385
 863  C14  C15  aromatic  1.379  0.020  1.379
 863  O3   C15  single    1.342  0.020  1.342
 863  C4   C3   aromatic  1.393  0.020  1.393
 863  C15  C2   aromatic  1.416  0.020  1.416
 863  C3   C2   aromatic  1.383  0.020  1.383
 863  C2   O1   single    1.341  0.020  1.341
 863  O1   C1   single    1.414  0.020  1.414
 863  C1   H1   single    0.970  0.020  1.090
 863  C1   H2   single    0.970  0.020  1.090
 863  C1   H3   single    0.970  0.020  1.090
 863  C12  H4   single    0.970  0.020  1.090
 863  C12  H5   single    0.970  0.020  1.090
 863  C12  H6   single    0.970  0.020  1.090
 863  C13  H7   single    0.970  0.020  1.090
 863  C13  H8   single    0.970  0.020  1.090
 863  C13  H9   single    0.970  0.020  1.090
 863  C14  H10  single    0.930  0.020  1.080
 863  C16  H11  single    0.970  0.020  1.090
 863  C17  H12  single    0.970  0.020  1.090
 863  C17  H13  single    0.970  0.020  1.090
 863  C18  H14  single    0.970  0.020  1.090
 863  C18  H15  single    0.970  0.020  1.090
 863  C19  H16  single    0.970  0.020  1.090
 863  C19  H17  single    0.970  0.020  1.090
 863  C20  H18  single    0.970  0.020  1.090
 863  C20  H19  single    0.970  0.020  1.090
 863  C3   H20  single    0.930  0.020  1.080
 863  C4   H21  single    0.930  0.020  1.080
 863  C7   H22  single    0.970  0.020  1.090
 863  C8   H23  single    0.970  0.020  1.090
 863  C8   H24  single    0.970  0.020  1.090
 863  C8   H25  single    0.970  0.020  1.090
 863  C9   H26  single    0.970  0.020  1.090
 863  C9   H27  single    0.970  0.020  1.090
 863  C9   H28  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
 863  H3   C1   H2   108.82  3.000
 863  H3   C1   H1   108.87  3.000
 863  H2   C1   H1   108.86  3.000
 863  H3   C1   O1   111.91  3.000
 863  H2   C1   O1   111.78  3.000
 863  H1   C1   O1   106.50  3.000
 863  O2   C10  N2   126.92  3.000
 863  N2   C10  C11  105.78  3.000
 863  O2   C10  C11  127.30  3.000
 863  C6   C11  C13  113.60  3.000
 863  C6   C11  C12  113.52  3.000
 863  C13  C11  C12  111.82  3.000
 863  C12  C11  C10  108.41  3.000
 863  C6   C11  C10   99.89  3.000
 863  C13  C11  C10  108.72  3.000
 863  H6   C12  H5   107.96  3.000
 863  H6   C12  H4   108.16  3.000
 863  H5   C12  H4   107.83  3.000
 863  H6   C12  C11  111.62  3.000
 863  H5   C12  C11  111.64  3.000
 863  H4   C12  C11  109.50  3.000
 863  H9   C13  H8   107.69  3.000
 863  H9   C13  H7   108.18  3.000
 863  H8   C13  H7   108.04  3.000
 863  H9   C13  C11  109.50  3.000
 863  H8   C13  C11  111.71  3.000
 863  H7   C13  C11  111.59  3.000
 863  H10  C14  C5   118.08  3.000
 863  H10  C14  C15  120.54  3.000
 863  C5   C14  C15  121.37  3.000
 863  O3   C15  C2   115.09  3.000
 863  C2   C15  C14  119.40  3.000
 863  O3   C15  C14  125.51  3.000
 863  H11  C16  O3   109.60  3.000
 863  H11  C16  C20  113.08  3.000
 863  O3   C16  C20  111.60  3.000
 863  H11  C16  C17  112.14  3.000
 863  O3   C16  C17  106.39  3.000
 863  C20  C16  C17  103.74  3.000
 863  H13  C17  H12  107.39  3.000
 863  H13  C17  C18  114.37  3.000
 863  H12  C17  C18  110.33  3.000
 863  H13  C17  C16  112.76  3.000
 863  H12  C17  C16  108.12  3.000
 863  C18  C17  C16  103.73  3.000
 863  H15  C18  H14  107.09  3.000
 863  H15  C18  C19  110.68  3.000
 863  H14  C18  C19  112.57  3.000
 863  H15  C18  C17  109.95  3.000
 863  H14  C18  C17  112.59  3.000
 863  C19  C18  C17  103.99  3.000
 863  H17  C19  H16  106.60  3.000
 863  H17  C19  C20  112.00  3.000
 863  H16  C19  C20  110.11  3.000
 863  H17  C19  C18  111.65  3.000
 863  H16  C19  C18  110.47  3.000
 863  C20  C19  C18  106.06  3.000
 863  O1   C2   C3   125.20  3.000
 863  O1   C2   C15  115.54  3.000
 863  C3   C2   C15  119.26  3.000
 863  H19  C20  H18  106.30  3.000
 863  H19  C20  C19  110.93  3.000
 863  H18  C20  C19  112.56  3.000
 863  H19  C20  C16  108.85  3.000
 863  H18  C20  C16  112.17  3.000
 863  C19  C20  C16  106.05  3.000
 863  H20  C3   C4   118.45  3.000
 863  H20  C3   C2   120.86  3.000
 863  C4   C3   C2   120.69  3.000
 863  H21  C4   C5   121.31  3.000
 863  H21  C4   C3   117.98  3.000
 863  C5   C4   C3   120.71  3.000
 863  C6   C5   C4   122.44  3.000
 863  C4   C5   C14  118.56  3.000
 863  C6   C5   C14  119.00  3.000
 863  N1   C6   C5   120.32  3.000
 863  C5   C6   C11  127.89  3.000
 863  N1   C6   C11  111.79  3.000
 863  H25  C8   H24  108.45  3.000
 863  H25  C8   H23  107.96  3.000
 863  H24  C8   H23  107.94  3.000
 863  H25  C8   C7   111.17  3.000
 863  H24  C8   C7   111.09  3.000
 863  H23  C8   C7   110.11  3.000
 863  H28  C9   H27  107.95  3.000
 863  H28  C9   H26  107.97  3.000
 863  H27  C9   H26  108.48  3.000
 863  H28  C9   C7   109.99  3.000
 863  H27  C9   C7   111.22  3.000
 863  H26  C9   C7   111.12  3.000
 863  N2   N1   C6   109.29  3.000
 863  N1   N2   C7   119.14  3.000
 863  N1   N2   C10  113.24  3.000
 863  C7   N2   C10  127.60  3.000
 863  C2   O1   C1   118.18  3.000
 863  C16  O3   C15  119.64  3.000
 863  H22  C7   N2   105.07  3.000
 863  H22  C7   C9   108.96  3.000
 863  N2   C7   C9   110.65  3.000
 863  H22  C7   C8   108.99  3.000
 863  C9   C7   C8   112.35  3.000
 863  N2   C7   C8   110.54  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
 863  CONST_01  C3   C4   C5   C14     0.00   0.0  0
 863  CONST_02  C3   C2   C15  C14     0.00   0.0  0
 863  CONST_03  C4   C5   C14  C15     0.00   0.0  0
 863  CONST_04  C4   C3   C2   C15     0.00   0.0  0
 863  CONST_05  C5   C14  C15  C2      0.00   0.0  0
 863  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 863  CONST_07  C6   C5   C14  C15   180.00   0.0  0
 863  CONST_08  C6   C5   C4   C3    180.00   0.0  0
 863  CONST_09  N1   N2   C10  C11     0.00   0.0  0
 863  CONST_10  O1   C2   C15  C14   180.00   0.0  0
 863  CONST_11  O3   C15  C2   C3    180.00   0.0  0
 863  CONST_12  O1   C2   C3   C4    180.00   0.0  0
 863  CONST_13  O3   C15  C14  C5    180.00   0.0  0
 863  CONST_14  C7   N2   C10  C11   180.00   0.0  0
 863  CONST_15  O2   C10  N2   N1    180.00   0.0  0
 863  CONST_16  H21  C4   C5   C14   180.00   0.0  0
 863  CONST_17  H20  C3   C2   C15   180.00   0.0  0
 863  CONST_18  H10  C14  C15  C2    180.00   0.0  0
 863  CONST_19  O2   C10  N2   C7      0.00   0.0  0
 863  Var_01    N1   C6   C11  C10     0.16  30.0  1
 863  Var_02    C14  C5   C6   C11   178.51  30.0  2
 863  Var_03    C18  C19  C20  C16    -2.49  30.0  1
 863  Var_04    C19  C18  C17  C16    38.25  30.0  1
 863  Var_05    C20  C19  C18  C17   -21.82  30.0  1
 863  Var_06    N2   C10  C11  C6     -0.08  30.0  1
 863  Var_07    C2   C15  O3   C16   178.80  30.0  2
 863  Var_08    C7   N2   N1   C6    178.84  30.0  1
 863  Var_09    C15  C2   O1   C1    178.61  30.0  2
 863  Var_10    C8   C7   N2   C10   115.75  30.0  2
 863  Var_11    H7   C13  C11  C10    60.37  30.0  3
 863  Var_12    H4   C12  C11  C10    59.87  30.0  3
 863  Var_13    H1   C1   O1   C2    179.93  30.0  3
 863  Var_14    H23  C8   C7   N2   -175.22  30.0  3
 863  Var_15    H26  C9   C7   N2    -62.73  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
 863  chir_01  C16  C20  C17  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
 863  plan-1  C10  0.020
 863  plan-1  C11  0.020
 863  plan-1  N1   0.020
 863  plan-1  N2   0.020
 863  plan-1  O2   0.020
 863  plan-1  C7   0.020
 863  plan-2  C14  0.020
 863  plan-2  C15  0.020
 863  plan-2  C2   0.020
 863  plan-2  C3   0.020
 863  plan-2  C4   0.020
 863  plan-2  C5   0.020
 863  plan-2  C6   0.020
 863  plan-2  O1   0.020
 863  plan-2  O3   0.020
 863  plan-2  H10  0.020
 863  plan-2  H20  0.020
 863  plan-2  H21  0.020

