# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 19:40:58 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O)[C@@H]3C1)C(=C)c4ccccc4
#
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
 71W  71W  (1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol  ligand  63  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_71W
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
 71W  O01   O  OH1   0  -0.659  -0.7571   0.8471   3.1257
 71W  C02   C  CH1   0   0.053   0.6348   1.0819   3.1464
 71W  C03   C  CH2   0  -0.473   1.4021  -0.1165   3.6977
 71W  C04   C  CH2   0  -0.447   1.2990  -1.1388   2.5721
 71W  C05   C  CR5   0  -0.171   1.4520  -0.3047   1.2787
 71W  C06   C  C     0   0.150   2.8413  -0.3472   0.6519
 71W  C07   C  CR6   0   0.062   3.0805   0.5644  -0.5019
 71W  C08   C  CR16  0  -0.290   3.9397   1.6529  -0.3473
 71W  C09   C  CR16  0  -0.245   4.1932   2.5213  -1.4006
 71W  C10   C  CR16  0  -0.270   3.5913   2.3121  -2.6335
 71W  C11   C  CR16  0  -0.242   2.7398   1.2278  -2.8030
 71W  C12   C  CR16  0  -0.283   2.4841   0.3641  -1.7474
 71W  C13   C  C2    0  -0.585   3.8720  -1.0492   1.1214
 71W  C14   C  CR15  0  -0.282   1.1588   1.1728   1.7119
 71W  C15   C  CH2   0  -0.468   0.2023   1.7386   0.6645
 71W  C16   C  CR5   0   0.122  -0.3452   0.5292  -0.0331
 71W  C17   C  CH2   0  -0.535  -1.4806   0.6798  -0.9905
 71W  C18   C  CH2   0  -0.419  -2.8177   0.9590  -0.2977
 71W  C19   C  CH2   0  -0.414  -3.9825   1.0189  -1.2767
 71W  C20   C  CH2   0  -0.406  -5.3209   1.2712  -0.5945
 71W  C21   C  CH2   0  -0.419  -6.4961   1.3048  -1.5642
 71W  C22   C  CH3   0  -0.662  -7.8264   1.5618  -0.8697
 71W  C23   C  CR5   0   0.066   0.3276  -0.5831   0.2923
 71W  C24   C  CR6   0   0.078   0.0353  -1.9497  -0.1686
 71W  C25   C  CR16  0  -0.331  -1.2826  -2.4150  -0.2405
 71W  C26   C  CR16  0  -0.241  -1.5722  -3.6989  -0.6783
 71W  C27   C  CR16  0  -0.275  -0.5474  -4.5625  -1.0424
 71W  C28   C  CR16  0  -0.238   0.7680  -4.1279  -0.9528
 71W  C29   C  CR16  0  -0.329   1.0553  -2.8419  -0.5173
 71W  H011  H  HOH1  0   0.446  -1.0507   0.7398   4.0357
 71W  H021  H  HCH1  0   0.209   0.8630   2.0017   3.7015
 71W  H031  H  HCH2  0   0.224   2.4452   0.1695   3.8613
 71W  H032  H  HCH2  0   0.237   1.0121  -0.4743   4.6538
 71W  H041  H  HCH2  0   0.234   2.0110  -1.9566   2.6672
 71W  H042  H  HCH2  0   0.237   0.3087  -1.5969   2.5847
 71W  H081  H  HCR6  0   0.246   4.4102   1.8231   0.6138
 71W  H091  H  HCR6  0   0.252   4.8618   3.3604  -1.2564
 71W  H101  H  HCR6  0   0.252   3.7874   2.9857  -3.4579
 71W  H111  H  HCR6  0   0.251   2.2737   1.0497  -3.7639
 71W  H121  H  HCR6  0   0.254   1.8226  -0.4766  -1.9045
 71W  H132  H  H     0   0.238   3.7974  -1.7135   1.9707
 71W  H131  H  H     0   0.240   4.8452  -0.9887   0.6506
 71W  H141  H  HCR5  0   0.259   2.0819   1.7555   1.7487
 71W  H151  H  HCH2  0   0.243  -0.5880   2.3560   1.0988
 71W  H152  H  HCH2  0   0.241   0.7306   2.3746  -0.0552
 71W  H172  H  HCH2  0   0.235  -1.2599   1.5137  -1.6673
 71W  H171  H  HCH2  0   0.233  -1.5758  -0.2080  -1.6206
 71W  H182  H  HCH2  0   0.221  -3.0079   0.1816   0.4489
 71W  H181  H  HCH2  0   0.221  -2.7581   1.8993   0.2590
 71W  H192  H  HCH2  0   0.210  -3.7980   1.8044  -2.0178
 71W  H191  H  HCH2  0   0.208  -4.0307   0.0779  -1.8367
 71W  H201  H  HCH2  0   0.207  -5.4949   0.4934   0.1572
 71W  H202  H  HCH2  0   0.207  -5.2779   2.2186  -0.0451
 71W  H212  H  HCH2  0   0.210  -6.3218   2.0789  -2.3177
 71W  H211  H  HCH2  0   0.210  -6.5417   0.3565  -2.1088
 71W  H221  H  HCH3  0   0.226  -8.6559   1.5696  -1.5775
 71W  H223  H  HCH3  0   0.215  -8.0363   0.7935  -0.1228
 71W  H222  H  HCH3  0   0.215  -7.8219   2.5252  -0.3560
 71W  H251  H  HCR6  0   0.256  -2.0935  -1.7696   0.0718
 71W  H261  H  HCR6  0   0.252  -2.6026  -4.0277  -0.7251
 71W  H271  H  HCR6  0   0.253  -0.7724  -5.5648  -1.3835
 71W  H281  H  HCR6  0   0.251   1.5789  -4.7926  -1.2233
 71W  H291  H  HCR6  0   0.261   2.0893  -2.5310  -0.4538

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
 71W  C27  C28   aromatic  1.388  0.020  1.388
 71W  C27  C26   aromatic  1.389  0.020  1.389
 71W  C28  C29   aromatic  1.388  0.020  1.388
 71W  C26  C25   aromatic  1.387  0.020  1.387
 71W  C29  C24   aromatic  1.399  0.020  1.399
 71W  C25  C24   aromatic  1.400  0.020  1.400
 71W  C24  C23   single    1.472  0.020  1.472
 71W  C13  C06   double    1.332  0.020  1.332
 71W  C23  C05   single    1.521  0.020  1.521
 71W  C23  C16   double    1.340  0.020  1.340
 71W  C20  C21   single    1.524  0.020  1.524
 71W  C20  C19   single    1.523  0.020  1.523
 71W  C06  C07   single    1.490  0.020  1.490
 71W  C06  C05   single    1.525  0.020  1.525
 71W  C08  C07   aromatic  1.395  0.020  1.395
 71W  C08  C09   aromatic  1.388  0.020  1.388
 71W  C21  C22   single    1.522  0.020  1.522
 71W  C07  C12   aromatic  1.395  0.020  1.395
 71W  C17  C16   single    1.493  0.020  1.493
 71W  C17  C18   single    1.532  0.020  1.532
 71W  C04  C05   single    1.547  0.020  1.547
 71W  C04  C03   single    1.524  0.020  1.524
 71W  C09  C10   aromatic  1.388  0.020  1.388
 71W  C05  C14   single    1.567  0.020  1.567
 71W  C16  C15   single    1.500  0.020  1.500
 71W  C18  C19   single    1.523  0.020  1.523
 71W  C12  C11   aromatic  1.388  0.020  1.388
 71W  C10  C11   aromatic  1.389  0.020  1.389
 71W  C03  C02   single    1.526  0.020  1.526
 71W  C14  C15   single    1.527  0.020  1.527
 71W  C14  C02   single    1.530  0.020  1.530
 71W  C02  O01   single    1.412  0.020  1.412
 71W  O01  H011  single    0.850  0.020  0.980
 71W  C02  H021  single    0.970  0.020  1.090
 71W  C03  H031  single    0.970  0.020  1.090
 71W  C03  H032  single    0.970  0.020  1.090
 71W  C04  H041  single    0.970  0.020  1.090
 71W  C04  H042  single    0.970  0.020  1.090
 71W  C08  H081  single    0.930  0.020  1.080
 71W  C09  H091  single    0.930  0.020  1.080
 71W  C10  H101  single    0.930  0.020  1.080
 71W  C11  H111  single    0.930  0.020  1.080
 71W  C12  H121  single    0.930  0.020  1.080
 71W  C13  H132  single    0.930  0.020  1.080
 71W  C13  H131  single    0.930  0.020  1.080
 71W  C14  H141  single    0.970  0.020  1.090
 71W  C15  H151  single    0.970  0.020  1.090
 71W  C15  H152  single    0.970  0.020  1.090
 71W  C17  H172  single    0.970  0.020  1.090
 71W  C17  H171  single    0.970  0.020  1.090
 71W  C18  H182  single    0.970  0.020  1.090
 71W  C18  H181  single    0.970  0.020  1.090
 71W  C19  H192  single    0.970  0.020  1.090
 71W  C19  H191  single    0.970  0.020  1.090
 71W  C20  H201  single    0.970  0.020  1.090
 71W  C20  H202  single    0.970  0.020  1.090
 71W  C21  H212  single    0.970  0.020  1.090
 71W  C21  H211  single    0.970  0.020  1.090
 71W  C22  H221  single    0.970  0.020  1.090
 71W  C22  H223  single    0.970  0.020  1.090
 71W  C22  H222  single    0.970  0.020  1.090
 71W  C25  H251  single    0.930  0.020  1.080
 71W  C26  H261  single    0.930  0.020  1.080
 71W  C27  H271  single    0.930  0.020  1.080
 71W  C28  H281  single    0.930  0.020  1.080
 71W  C29  H291  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
 71W  H011  O01  C02   107.79  3.000
 71W  H021  C02  C14   110.67  3.000
 71W  H021  C02  C03   111.75  3.000
 71W  C14   C02  C03   102.31  3.000
 71W  H021  C02  O01   110.58  3.000
 71W  C14   C02  O01   109.50  3.000
 71W  C03   C02  O01   111.75  3.000
 71W  H032  C03  H031  107.16  3.000
 71W  H032  C03  C04   113.73  3.000
 71W  H031  C03  C04   110.51  3.000
 71W  H032  C03  C02   113.18  3.000
 71W  H031  C03  C02   109.16  3.000
 71W  C04   C03  C02   103.06  3.000
 71W  H042  C04  H041  106.10  3.000
 71W  H042  C04  C05   109.02  3.000
 71W  H041  C04  C05   114.43  3.000
 71W  H042  C04  C03   109.54  3.000
 71W  H041  C04  C03   113.27  3.000
 71W  C05   C04  C03   104.43  3.000
 71W  C23   C05  C14   102.32  3.000
 71W  C14   C05  C06   108.08  3.000
 71W  C23   C05  C06   113.69  3.000
 71W  C14   C05  C04   105.00  3.000
 71W  C06   C05  C04   114.77  3.000
 71W  C23   C05  C04   111.74  3.000
 71W  C13   C06  C07   118.10  3.000
 71W  C07   C06  C05   116.59  3.000
 71W  C13   C06  C05   125.07  3.000
 71W  C12   C07  C08   118.30  3.000
 71W  C12   C07  C06   122.33  3.000
 71W  C08   C07  C06   119.37  3.000
 71W  H081  C08  C09   119.69  3.000
 71W  H081  C08  C07   119.22  3.000
 71W  C09   C08  C07   121.08  3.000
 71W  H091  C09  C10   120.20  3.000
 71W  H091  C09  C08   119.77  3.000
 71W  C10   C09  C08   120.03  3.000
 71W  H101  C10  C11   120.26  3.000
 71W  H101  C10  C09   120.27  3.000
 71W  C11   C10  C09   119.47  3.000
 71W  H111  C11  C12   119.56  3.000
 71W  H111  C11  C10   120.04  3.000
 71W  C12   C11  C10   120.40  3.000
 71W  H121  C12  C11   119.09  3.000
 71W  H121  C12  C07   120.19  3.000
 71W  C11   C12  C07   120.72  3.000
 71W  H131  C13  H132  115.97  3.000
 71W  H131  C13  C06   120.84  3.000
 71W  H132  C13  C06   123.19  3.000
 71W  H141  C14  C15   110.78  3.000
 71W  H141  C14  C05   110.74  3.000
 71W  C15   C14  C05   106.08  3.000
 71W  H141  C14  C02   106.83  3.000
 71W  C15   C14  C02   116.78  3.000
 71W  C05   C14  C02   105.50  3.000
 71W  H152  C15  H151  106.36  3.000
 71W  H152  C15  C16   109.78  3.000
 71W  H151  C15  C16   112.11  3.000
 71W  H152  C15  C14   111.31  3.000
 71W  H151  C15  C14   112.94  3.000
 71W  C16   C15  C14   104.41  3.000
 71W  C23   C16  C17   128.42  3.000
 71W  C17   C16  C15   119.65  3.000
 71W  C23   C16  C15   111.90  3.000
 71W  H171  C17  H172  106.23  3.000
 71W  H171  C17  C18   109.44  3.000
 71W  H172  C17  C18   108.44  3.000
 71W  H171  C17  C16   110.74  3.000
 71W  H172  C17  C16   108.63  3.000
 71W  C18   C17  C16   113.10  3.000
 71W  H181  C18  H182  105.83  3.000
 71W  H181  C18  C19   109.56  3.000
 71W  H182  C18  C19   109.49  3.000
 71W  H181  C18  C17   109.83  3.000
 71W  H182  C18  C17   109.32  3.000
 71W  C19   C18  C17   112.59  3.000
 71W  H191  C19  H192  106.10  3.000
 71W  H191  C19  C20   109.41  3.000
 71W  H192  C19  C20   109.40  3.000
 71W  H191  C19  C18   109.16  3.000
 71W  H192  C19  C18   109.54  3.000
 71W  C20   C19  C18   113.00  3.000
 71W  H202  C20  H201  106.03  3.000
 71W  H202  C20  C21   109.28  3.000
 71W  H201  C20  C21   109.25  3.000
 71W  H202  C20  C19   109.46  3.000
 71W  H201  C20  C19   109.22  3.000
 71W  C21   C20  C19   113.34  3.000
 71W  H211  C21  H212  106.08  3.000
 71W  H211  C21  C22   109.68  3.000
 71W  H212  C21  C22   109.51  3.000
 71W  H211  C21  C20   109.25  3.000
 71W  H212  C21  C20   109.32  3.000
 71W  C22   C21  C20   112.78  3.000
 71W  H222  C22  H223  107.45  3.000
 71W  H222  C22  H221  107.59  3.000
 71W  H223  C22  H221  107.62  3.000
 71W  H222  C22  C21   111.10  3.000
 71W  H223  C22  C21   111.18  3.000
 71W  H221  C22  C21   111.70  3.000
 71W  C24   C23  C16   126.52  3.000
 71W  C16   C23  C05   112.13  3.000
 71W  C24   C23  C05   121.32  3.000
 71W  C29   C24  C25   117.49  3.000
 71W  C25   C24  C23   120.79  3.000
 71W  C29   C24  C23   121.70  3.000
 71W  H251  C25  C26   119.12  3.000
 71W  H251  C25  C24   119.50  3.000
 71W  C26   C25  C24   121.37  3.000
 71W  H261  C26  C27   120.14  3.000
 71W  H261  C26  C25   119.56  3.000
 71W  C27   C26  C25   120.29  3.000
 71W  H271  C27  C28   120.48  3.000
 71W  H271  C27  C26   120.34  3.000
 71W  C28   C27  C26   119.18  3.000
 71W  H281  C28  C29   119.49  3.000
 71W  H281  C28  C27   120.09  3.000
 71W  C29   C28  C27   120.43  3.000
 71W  H291  C29  C28   118.86  3.000
 71W  H291  C29  C24   119.93  3.000
 71W  C28   C29  C24   121.21  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
 71W  CONST_01  C10   C09  C08  C07     0.00   0.0  0
 71W  CONST_02  C10   C11  C12  C07     0.00   0.0  0
 71W  CONST_03  C11   C12  C07  C08     0.00   0.0  0
 71W  CONST_04  C11   C10  C09  C08     0.00   0.0  0
 71W  CONST_05  C12   C07  C08  C09     0.00   0.0  0
 71W  CONST_06  C12   C11  C10  C09     0.00   0.0  0
 71W  CONST_07  C27   C28  C29  C24     0.00   0.0  0
 71W  CONST_08  C27   C26  C25  C24     0.00   0.0  0
 71W  CONST_09  C28   C27  C26  C25     0.00   0.0  0
 71W  CONST_10  C28   C29  C24  C25     0.00   0.0  0
 71W  CONST_11  C29   C28  C27  C26     0.00   0.0  0
 71W  CONST_12  C29   C24  C25  C26     0.00   0.0  0
 71W  CONST_13  C28   C29  C24  C23   180.00   0.0  0
 71W  CONST_14  C26   C25  C24  C23   180.00   0.0  0
 71W  CONST_15  C09   C08  C07  C06   180.00   0.0  0
 71W  CONST_16  C11   C12  C07  C06   180.00   0.0  0
 71W  CONST_17  H091  C09  C08  C07   180.00   0.0  0
 71W  CONST_18  H111  C11  C12  C07   180.00   0.0  0
 71W  CONST_19  H121  C12  C07  C08   180.00   0.0  0
 71W  CONST_20  H101  C10  C09  C08   180.00   0.0  0
 71W  CONST_21  H081  C08  C09  C10   180.00   0.0  0
 71W  CONST_22  H291  C29  C24  C23     0.00   0.0  0
 71W  CONST_23  H251  C25  C24  C23     0.00   0.0  0
 71W  CONST_24  H281  C28  C29  C24   180.00   0.0  0
 71W  CONST_25  H261  C26  C25  C24   180.00   0.0  0
 71W  CONST_26  H271  C27  C26  C25   180.00   0.0  0
 71W  Var_01    C05   C04  C03  C02    39.10  30.0  1
 71W  Var_02    C29   C24  C23  C05   -42.77  30.0  2
 71W  Var_03    C15   C16  C23  C05     0.15  30.0  1
 71W  Var_04    C23   C16  C15  C14   -11.21  30.0  1
 71W  Var_05    C08   C07  C06  C05   110.60  30.0  2
 71W  Var_06    C18   C17  C16  C15   -73.07  30.0  2
 71W  Var_07    C19   C18  C17  C16  -176.20  30.0  3
 71W  Var_08    H132  C13  C06  C05     4.03   0.0  2
 71W  Var_09    C20   C19  C18  C17   178.96  30.0  3
 71W  Var_10    C21   C20  C19  C18  -178.84  30.0  1
 71W  Var_11    C22   C21  C20  C19  -179.83  30.0  3
 71W  Var_12    H221  C22  C21  C20  -179.28  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
 71W  chir_01  C02  C03  C14  O01  negativ
 71W  chir_02  C05  C23  C04  C14  positiv
 71W  chir_03  C14  C02  C15  C05  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
 71W  plan-1  C06   0.020
 71W  plan-1  C07   0.020
 71W  plan-1  C08   0.020
 71W  plan-1  C09   0.020
 71W  plan-1  C10   0.020
 71W  plan-1  C11   0.020
 71W  plan-1  C12   0.020
 71W  plan-1  H081  0.020
 71W  plan-1  H091  0.020
 71W  plan-1  H101  0.020
 71W  plan-1  H111  0.020
 71W  plan-1  H121  0.020
 71W  plan-2  C23   0.020
 71W  plan-2  C24   0.020
 71W  plan-2  C25   0.020
 71W  plan-2  C26   0.020
 71W  plan-2  C27   0.020
 71W  plan-2  C28   0.020
 71W  plan-2  C29   0.020
 71W  plan-2  H251  0.020
 71W  plan-2  H261  0.020
 71W  plan-2  H271  0.020
 71W  plan-2  H281  0.020
 71W  plan-2  H291  0.020
 71W  plan-3  C05   0.020
 71W  plan-3  C06   0.020
 71W  plan-3  C07   0.020
 71W  plan-3  C13   0.020
 71W  plan-3  H132  0.020
 71W  plan-3  H131  0.020

