# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:02:36 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1O)c2ccc3[C@@H](O)CCc3c2
#
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
 7FZ  7FZ  (1S)-5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol  ligand  37  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7FZ
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
 7FZ  O01  O  OH1   0  -0.620  -5.2584  -0.2976   0.1355
 7FZ  C02  C  CR6   0   0.264  -3.9172  -0.1476   0.0666
 7FZ  C03  C  CR6   0   0.020  -3.2904   1.0706   0.3435
 7FZ  C04  C  CH3   0  -0.776  -4.0977   2.2719   0.7454
 7FZ  C05  C  CR16  0  -0.381  -1.9065   1.1397   0.2467
 7FZ  C06  C  CR6   0   0.099  -1.1347   0.0375  -0.1122
 7FZ  C07  C  CR6   0   0.085   0.3352   0.1365  -0.2092
 7FZ  C08  C  CR16  0  -0.397   1.1520  -0.9116   0.2277
 7FZ  C09  C  CR56  0   0.126   2.5281  -0.7947   0.1392
 7FZ  C10  C  CH2   0  -0.500   3.5958  -1.7676   0.5626
 7FZ  C11  C  CH2   0  -0.487   4.8444  -0.8772   0.6496
 7FZ  C12  C  CR15  0   0.005   4.6137   0.2205  -0.3937
 7FZ  O13  O  OH1   0  -0.664   5.3179   1.3924  -0.0644
 7FZ  C14  C  CR56  0   0.041   3.1094   0.3518  -0.3889
 7FZ  C15  C  CR16  0  -0.308   2.3176   1.3999  -0.8260
 7FZ  C16  C  CR16  0  -0.321   0.9364   1.2862  -0.7315
 7FZ  C17  C  CR16  0  -0.371  -1.7958  -1.1615  -0.3767
 7FZ  C18  C  CR6   0   0.029  -3.1766  -1.2761  -0.2967
 7FZ  C19  C  CH3   0  -0.712  -3.8678  -2.5728  -0.5994
 7FZ  H1   H  HOH1  0   0.481  -5.6870   0.5245   0.3966
 7FZ  H2   H  HCH3  0   0.252  -4.6781   2.0943   1.6546
 7FZ  H3   H  HCH3  0   0.267  -3.4487   3.1232   0.9426
 7FZ  H4   H  HCH3  0   0.253  -4.7975   2.5793  -0.0360
 7FZ  H5   H  HCR6  0   0.246  -1.4213   2.0803   0.4821
 7FZ  H6   H  HCR6  0   0.244   0.7073  -1.7987   0.6642
 7FZ  H7   H  HCH2  0   0.253   3.3687  -2.2757   1.5005
 7FZ  H8   H  HCH2  0   0.250   3.7246  -2.5430  -0.1987
 7FZ  H9   H  HCH2  0   0.240   4.8868  -0.4088   1.6370
 7FZ  H10  H  HCH2  0   0.243   5.7759  -1.4218   0.4957
 7FZ  H11  H  HCR5  0   0.224   4.9273  -0.1495  -1.3810
 7FZ  H12  H  HOH1  0   0.455   5.3781   1.9435  -0.8499
 7FZ  H13  H  HCR6  0   0.245   2.7545   2.3007  -1.2403
 7FZ  H14  H  HCR6  0   0.247   0.3146   2.0995  -1.0854
 7FZ  H15  H  HCR6  0   0.244  -1.2251  -2.0338  -0.6753
 7FZ  H16  H  HCH3  0   0.242  -4.5933  -2.4664  -1.4075
 7FZ  H17  H  HCH3  0   0.242  -3.1468  -3.3325  -0.8974
 7FZ  H18  H  HCH3  0   0.242  -4.4110  -2.9536   0.2675

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
 7FZ  O13  C12  single    1.406  0.020  1.406
 7FZ  C12  C11  single    1.532  0.020  1.532
 7FZ  C12  C14  single    1.510  0.020  1.510
 7FZ  C11  C10  single    1.536  0.020  1.536
 7FZ  C14  C15  aromatic  1.384  0.020  1.384
 7FZ  C14  C09  aromatic  1.390  0.020  1.390
 7FZ  C15  C16  aromatic  1.389  0.020  1.389
 7FZ  C10  C09  single    1.505  0.020  1.505
 7FZ  C09  C08  aromatic  1.384  0.020  1.384
 7FZ  C16  C07  aromatic  1.399  0.020  1.399
 7FZ  C08  C07  aromatic  1.399  0.020  1.399
 7FZ  C07  C06  single    1.476  0.020  1.476
 7FZ  C05  C06  aromatic  1.393  0.020  1.393
 7FZ  C05  C03  aromatic  1.389  0.020  1.389
 7FZ  C06  C17  aromatic  1.395  0.020  1.395
 7FZ  C04  C03  single    1.502  0.020  1.502
 7FZ  C03  C02  aromatic  1.398  0.020  1.398
 7FZ  C17  C18  aromatic  1.388  0.020  1.388
 7FZ  C02  C18  aromatic  1.398  0.020  1.398
 7FZ  C02  O01  single    1.351  0.020  1.351
 7FZ  C18  C19  single    1.500  0.020  1.500
 7FZ  O01  H1   single    0.850  0.020  0.980
 7FZ  C04  H2   single    0.970  0.020  1.090
 7FZ  C04  H3   single    0.970  0.020  1.090
 7FZ  C04  H4   single    0.970  0.020  1.090
 7FZ  C05  H5   single    0.930  0.020  1.080
 7FZ  C08  H6   single    0.930  0.020  1.080
 7FZ  C10  H7   single    0.970  0.020  1.090
 7FZ  C10  H8   single    0.970  0.020  1.090
 7FZ  C11  H9   single    0.970  0.020  1.090
 7FZ  C11  H10  single    0.970  0.020  1.090
 7FZ  C12  H11  single    0.970  0.020  1.090
 7FZ  O13  H12  single    0.850  0.020  0.980
 7FZ  C15  H13  single    0.930  0.020  1.080
 7FZ  C16  H14  single    0.930  0.020  1.080
 7FZ  C17  H15  single    0.930  0.020  1.080
 7FZ  C19  H16  single    0.970  0.020  1.090
 7FZ  C19  H17  single    0.970  0.020  1.090
 7FZ  C19  H18  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
 7FZ  H1   O01  C02  111.14  3.000
 7FZ  C18  C02  C03  121.17  3.000
 7FZ  C18  C02  O01  116.71  3.000
 7FZ  C03  C02  O01  122.12  3.000
 7FZ  C05  C03  C04  120.95  3.000
 7FZ  C04  C03  C02  120.60  3.000
 7FZ  C05  C03  C02  118.45  3.000
 7FZ  H4   C04  H3   106.93  3.000
 7FZ  H4   C04  H2   107.48  3.000
 7FZ  H3   C04  H2   107.03  3.000
 7FZ  H4   C04  C03  112.19  3.000
 7FZ  H3   C04  C03  110.70  3.000
 7FZ  H2   C04  C03  112.21  3.000
 7FZ  H5   C05  C06  119.64  3.000
 7FZ  H5   C05  C03  118.29  3.000
 7FZ  C06  C05  C03  122.05  3.000
 7FZ  C17  C06  C07  121.15  3.000
 7FZ  C17  C06  C05  117.82  3.000
 7FZ  C07  C06  C05  121.04  3.000
 7FZ  C16  C07  C08  118.79  3.000
 7FZ  C08  C07  C06  120.70  3.000
 7FZ  C16  C07  C06  120.50  3.000
 7FZ  H6   C08  C09  120.19  3.000
 7FZ  H6   C08  C07  119.96  3.000
 7FZ  C09  C08  C07  119.82  3.000
 7FZ  C14  C09  C10  110.08  3.000
 7FZ  C10  C09  C08  129.25  3.000
 7FZ  C14  C09  C08  120.66  3.000
 7FZ  H8   C10  H7   107.02  3.000
 7FZ  H8   C10  C11  110.76  3.000
 7FZ  H7   C10  C11  113.00  3.000
 7FZ  H8   C10  C09  110.23  3.000
 7FZ  H7   C10  C09  113.29  3.000
 7FZ  C11  C10  C09  102.59  3.000
 7FZ  H10  C11  H9   107.96  3.000
 7FZ  H10  C11  C12  112.99  3.000
 7FZ  H9   C11  C12  108.29  3.000
 7FZ  H10  C11  C10  113.39  3.000
 7FZ  H9   C11  C10  109.32  3.000
 7FZ  C12  C11  C10  104.74  3.000
 7FZ  H11  C12  C14  108.42  3.000
 7FZ  H11  C12  O13  110.35  3.000
 7FZ  C14  C12  O13  115.19  3.000
 7FZ  H11  C12  C11  109.11  3.000
 7FZ  C14  C12  C11  102.14  3.000
 7FZ  O13  C12  C11  111.24  3.000
 7FZ  H12  O13  C12  108.52  3.000
 7FZ  C15  C14  C12  129.39  3.000
 7FZ  C15  C14  C09  120.35  3.000
 7FZ  C12  C14  C09  110.25  3.000
 7FZ  H13  C15  C16  119.66  3.000
 7FZ  H13  C15  C14  121.30  3.000
 7FZ  C16  C15  C14  119.03  3.000
 7FZ  H14  C16  C15  119.16  3.000
 7FZ  H14  C16  C07  119.50  3.000
 7FZ  C15  C16  C07  121.33  3.000
 7FZ  H15  C17  C18  118.23  3.000
 7FZ  H15  C17  C06  119.63  3.000
 7FZ  C18  C17  C06  122.13  3.000
 7FZ  C19  C18  C17  121.21  3.000
 7FZ  C19  C18  C02  120.40  3.000
 7FZ  C17  C18  C02  118.39  3.000
 7FZ  H18  C19  H17  107.66  3.000
 7FZ  H18  C19  H16  106.93  3.000
 7FZ  H17  C19  H16  107.79  3.000
 7FZ  H18  C19  C18  111.75  3.000
 7FZ  H17  C19  C18  110.68  3.000
 7FZ  H16  C19  C18  111.81  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
 7FZ  CONST_01  C06  C05  C03  C02     0.00   0.0  0
 7FZ  CONST_02  C06  C17  C18  C02     0.00   0.0  0
 7FZ  CONST_03  C07  C06  C05  C03   180.00   0.0  0
 7FZ  CONST_04  C17  C06  C05  C03     0.00   0.0  0
 7FZ  CONST_05  C17  C18  C02  C03     0.00   0.0  0
 7FZ  CONST_08  C18  C17  C06  C05     0.00   0.0  0
 7FZ  CONST_09  C18  C02  C03  C05     0.00   0.0  0
 7FZ  CONST_10  C15  C16  C07  C06   180.00   0.0  0
 7FZ  CONST_11  C09  C08  C07  C06   180.00   0.0  0
 7FZ  CONST_12  C14  C15  C16  C07     0.00   0.0  0
 7FZ  CONST_13  C14  C09  C08  C07     0.00   0.0  0
 7FZ  CONST_14  C18  C17  C06  C07   180.00   0.0  0
 7FZ  CONST_15  C15  C14  C09  C08     0.00   0.0  0
 7FZ  CONST_16  C15  C16  C07  C08     0.00   0.0  0
 7FZ  CONST_18  C16  C15  C14  C09     0.00   0.0  0
 7FZ  CONST_19  C16  C07  C08  C09     0.00   0.0  0
 7FZ  CONST_21  C05  C03  C02  O01   180.00   0.0  0
 7FZ  CONST_22  C17  C18  C02  O01   180.00   0.0  0
 7FZ  CONST_23  C19  C18  C02  C03   180.00   0.0  0
 7FZ  CONST_24  C06  C05  C03  C04   180.00   0.0  0
 7FZ  CONST_25  C18  C02  C03  C04   180.00   0.0  0
 7FZ  CONST_26  C19  C18  C17  C06   180.00   0.0  0
 7FZ  CONST_27  H5   C05  C03  C02   180.00   0.0  0
 7FZ  CONST_28  H15  C17  C18  C02   180.00   0.0  0
 7FZ  CONST_29  H14  C16  C07  C06     0.00   0.0  0
 7FZ  CONST_30  H6   C08  C07  C06     0.00   0.0  0
 7FZ  CONST_31  H13  C15  C16  C07   180.00   0.0  0
 7FZ  Var_01    C11  C10  C09  C08  -161.28  30.0  1
 7FZ  Var_02    C12  C11  C10  C09   -30.05  30.0  1
 7FZ  Var_03    H2   C04  C03  C02    59.26  30.0  2
 7FZ  Var_04    H16  C19  C18  C02    57.82  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
 7FZ  chir_01  C12  O13  C11  C14  negativ

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
 7FZ  plan-1  O01  0.020
 7FZ  plan-1  C02  0.020
 7FZ  plan-1  C03  0.020
 7FZ  plan-1  C04  0.020
 7FZ  plan-1  C05  0.020
 7FZ  plan-1  C06  0.020
 7FZ  plan-1  C07  0.020
 7FZ  plan-1  C17  0.020
 7FZ  plan-1  C18  0.020
 7FZ  plan-1  C19  0.020
 7FZ  plan-1  H5   0.020
 7FZ  plan-1  H15  0.020
 7FZ  plan-2  C06  0.020
 7FZ  plan-2  C07  0.020
 7FZ  plan-2  C08  0.020
 7FZ  plan-2  C09  0.020
 7FZ  plan-2  C10  0.020
 7FZ  plan-2  C12  0.020
 7FZ  plan-2  C14  0.020
 7FZ  plan-2  C15  0.020
 7FZ  plan-2  C16  0.020
 7FZ  plan-2  H6   0.020
 7FZ  plan-2  H13  0.020
 7FZ  plan-2  H14  0.020

