# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:09:33 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (1R,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
 RJW  RJW  (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol  ligand  63  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RJW
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
 RJW  O01   O  OH1   0  -0.673   0.8024  -3.2875  -2.8269
 RJW  C02   C  CH1   0   0.088   0.6947  -1.9004  -2.6174
 RJW  C03   C  CH2   0  -0.470   1.5550  -1.0203  -3.5160
 RJW  C04   C  CH2   0  -0.467   1.4795   0.3250  -2.8029
 RJW  C05   C  CR5   0  -0.169   1.4972  -0.0195  -1.2911
 RJW  C06   C  C     0   0.158   2.8225   0.2416  -0.5820
 RJW  C07   C  CR6   0   0.058   2.9209  -0.2227   0.8301
 RJW  C08   C  CR16  0  -0.291   3.7344  -1.3135   1.1370
 RJW  C09   C  CR16  0  -0.244   3.8443  -1.7813   2.4399
 RJW  C10   C  CR16  0  -0.270   3.1417  -1.1603   3.4630
 RJW  C11   C  CR16  0  -0.241   2.3383  -0.0652   3.1727
 RJW  C12   C  CR16  0  -0.279   2.2270   0.3981   1.8693
 RJW  C13   C  C2    0  -0.584   3.9099   0.7521  -1.1575
 RJW  C14   C  CR15  0  -0.273   1.1829  -1.5467  -1.2179
 RJW  C15   C  CH2   0  -0.476   0.1549  -1.7197  -0.1041
 RJW  C16   C  CR5   0   0.109  -0.4082  -0.3418   0.0931
 RJW  C17   C  CH2   0  -0.525  -1.5666  -0.1397   1.0133
 RJW  C18   C  CH2   0  -0.424  -2.8903  -0.6964   0.4845
 RJW  C19   C  CH2   0  -0.413  -4.0105  -0.6026   1.5124
 RJW  C20   C  CH2   0  -0.407  -5.3428  -1.1354   1.0019
 RJW  C21   C  CH2   0  -0.418  -6.4534  -1.0725   2.0438
 RJW  C22   C  CH3   0  -0.663  -7.7835  -1.6029   1.5271
 RJW  C23   C  CR5   0   0.048   0.3070   0.5853  -0.5591
 RJW  C24   C  CR6   0   0.079   0.0070   2.0237  -0.6313
 RJW  C25   C  CR16  0  -0.326  -1.2991   2.4607  -0.8760
 RJW  C26   C  CR16  0  -0.242  -1.6059   3.8116  -0.9460
 RJW  C27   C  CR16  0  -0.272  -0.6076   4.7638  -0.7867
 RJW  C28   C  CR16  0  -0.239   0.6985   4.3478  -0.5662
 RJW  C29   C  CR16  0  -0.326   1.0035   2.9957  -0.4945
 RJW  H011  H  HOH1  0   0.449   0.4336  -3.4929  -3.6912
 RJW  H021  H  HCH1  0   0.191  -0.3527  -1.5726  -2.7204
 RJW  H031  H  HCH2  0   0.221   2.5805  -1.4022  -3.5310
 RJW  H032  H  HCH2  0   0.236   1.1995  -0.9734  -4.5475
 RJW  H042  H  HCH2  0   0.241   2.2527   1.0224  -3.1176
 RJW  H041  H  HCH2  0   0.239   0.5280   0.8030  -3.0475
 RJW  H081  H  HCR6  0   0.248   4.2838  -1.8063   0.3439
 RJW  H091  H  HCR6  0   0.252   4.4773  -2.6336   2.6518
 RJW  H101  H  HCR6  0   0.253   3.2227  -1.5231   4.4795
 RJW  H111  H  HCR6  0   0.252   1.7952   0.4346   3.9645
 RJW  H121  H  HCR6  0   0.253   1.6024   1.2576   1.6697
 RJW  H131  H  H     0   0.239   3.9344   1.0814  -2.1869
 RJW  H132  H  H     0   0.241   4.8307   0.8646  -0.5989
 RJW  H141  H  HCR5  0   0.249   2.0905  -2.1268  -1.0278
 RJW  H151  H  HCH2  0   0.243  -0.6169  -2.4544  -0.3584
 RJW  H152  H  HCH2  0   0.247   0.6146  -2.0718   0.8255
 RJW  H172  H  HCH2  0   0.235  -1.3292  -0.6491   1.9558
 RJW  H171  H  HCH2  0   0.235  -1.6872   0.9180   1.2585
 RJW  H181  H  HCH2  0   0.221  -3.1790  -0.1575  -0.4237
 RJW  H182  H  HCH2  0   0.221  -2.7590  -1.7408   0.1870
 RJW  H192  H  HCH2  0   0.210  -3.7174  -1.1540   2.4127
 RJW  H191  H  HCH2  0   0.210  -4.1321   0.4410   1.8224
 RJW  H202  H  HCH2  0   0.207  -5.6454  -0.5693   0.1137
 RJW  H201  H  HCH2  0   0.206  -5.2176  -2.1723   0.6710
 RJW  H212  H  HCH2  0   0.210  -6.1487  -1.6398   2.9289
 RJW  H211  H  HCH2  0   0.210  -6.5782  -0.0376   2.3771
 RJW  H223  H  HCH3  0   0.226  -8.5603  -1.5512   2.2906
 RJW  H221  H  HCH3  0   0.216  -8.1282  -1.0274   0.6659
 RJW  H222  H  HCH3  0   0.215  -7.6991  -2.6448   1.2121
 RJW  H251  H  HCR6  0   0.255  -2.0826   1.7307  -1.0353
 RJW  H261  H  HCR6  0   0.254  -2.6259   4.1193  -1.1377
 RJW  H271  H  HCR6  0   0.254  -0.8430   5.8187  -0.8437
 RJW  H281  H  HCR6  0   0.253   1.4879   5.0793  -0.4492
 RJW  H291  H  HCR6  0   0.260   2.0296   2.6987  -0.3236

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
 RJW  C27  C28   aromatic  1.388  0.020  1.388
 RJW  C27  C26   aromatic  1.389  0.020  1.389
 RJW  C28  C29   aromatic  1.388  0.020  1.388
 RJW  C26  C25   aromatic  1.387  0.020  1.387
 RJW  C29  C24   aromatic  1.399  0.020  1.399
 RJW  C25  C24   aromatic  1.399  0.020  1.399
 RJW  C24  C23   single    1.471  0.020  1.471
 RJW  C13  C06   double    1.332  0.020  1.332
 RJW  C23  C16   double    1.340  0.020  1.340
 RJW  C23  C05   single    1.523  0.020  1.523
 RJW  C19  C20   single    1.523  0.020  1.523
 RJW  C19  C18   single    1.523  0.020  1.523
 RJW  C17  C16   single    1.493  0.020  1.493
 RJW  C17  C18   single    1.530  0.020  1.530
 RJW  C06  C07   single    1.490  0.020  1.490
 RJW  C06  C05   single    1.526  0.020  1.526
 RJW  C21  C20   single    1.524  0.020  1.524
 RJW  C21  C22   single    1.522  0.020  1.522
 RJW  C08  C07   aromatic  1.395  0.020  1.395
 RJW  C08  C09   aromatic  1.389  0.020  1.389
 RJW  C07  C12   aromatic  1.395  0.020  1.395
 RJW  C16  C15   single    1.501  0.020  1.501
 RJW  C05  C04   single    1.551  0.020  1.551
 RJW  C05  C14   single    1.561  0.020  1.561
 RJW  C04  C03   single    1.524  0.020  1.524
 RJW  C09  C10   aromatic  1.388  0.020  1.388
 RJW  C12  C11   aromatic  1.388  0.020  1.388
 RJW  C10  C11   aromatic  1.389  0.020  1.389
 RJW  C03  C02   single    1.524  0.020  1.524
 RJW  C15  C14   single    1.526  0.020  1.526
 RJW  C14  C02   single    1.524  0.020  1.524
 RJW  C02  O01   single    1.407  0.020  1.407
 RJW  O01  H011  single    0.850  0.020  0.980
 RJW  C02  H021  single    0.970  0.020  1.090
 RJW  C03  H031  single    0.970  0.020  1.090
 RJW  C03  H032  single    0.970  0.020  1.090
 RJW  C04  H042  single    0.970  0.020  1.090
 RJW  C04  H041  single    0.970  0.020  1.090
 RJW  C08  H081  single    0.930  0.020  1.080
 RJW  C09  H091  single    0.930  0.020  1.080
 RJW  C10  H101  single    0.930  0.020  1.080
 RJW  C11  H111  single    0.930  0.020  1.080
 RJW  C12  H121  single    0.930  0.020  1.080
 RJW  C13  H131  single    0.930  0.020  1.080
 RJW  C13  H132  single    0.930  0.020  1.080
 RJW  C14  H141  single    0.970  0.020  1.090
 RJW  C15  H151  single    0.970  0.020  1.090
 RJW  C15  H152  single    0.970  0.020  1.090
 RJW  C17  H172  single    0.970  0.020  1.090
 RJW  C17  H171  single    0.970  0.020  1.090
 RJW  C18  H181  single    0.970  0.020  1.090
 RJW  C18  H182  single    0.970  0.020  1.090
 RJW  C19  H192  single    0.970  0.020  1.090
 RJW  C19  H191  single    0.970  0.020  1.090
 RJW  C20  H202  single    0.970  0.020  1.090
 RJW  C20  H201  single    0.970  0.020  1.090
 RJW  C21  H212  single    0.970  0.020  1.090
 RJW  C21  H211  single    0.970  0.020  1.090
 RJW  C22  H223  single    0.970  0.020  1.090
 RJW  C22  H221  single    0.970  0.020  1.090
 RJW  C22  H222  single    0.970  0.020  1.090
 RJW  C25  H251  single    0.930  0.020  1.080
 RJW  C26  H261  single    0.930  0.020  1.080
 RJW  C27  H271  single    0.930  0.020  1.080
 RJW  C28  H281  single    0.930  0.020  1.080
 RJW  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
 RJW  H011  O01  C02   108.36  3.000
 RJW  H021  C02  C14   108.74  3.000
 RJW  H021  C02  C03   108.03  3.000
 RJW  C14   C02  C03   103.10  3.000
 RJW  H021  C02  O01   110.61  3.000
 RJW  C14   C02  O01   109.94  3.000
 RJW  C03   C02  O01   116.00  3.000
 RJW  H032  C03  H031  107.88  3.000
 RJW  H032  C03  C04   112.82  3.000
 RJW  H031  C03  C04   111.14  3.000
 RJW  H032  C03  C02   113.45  3.000
 RJW  H031  C03  C02   109.61  3.000
 RJW  C04   C03  C02   101.88  3.000
 RJW  H041  C04  H042  105.89  3.000
 RJW  H041  C04  C05   108.99  3.000
 RJW  H042  C04  C05   114.60  3.000
 RJW  H041  C04  C03   108.93  3.000
 RJW  H042  C04  C03   113.29  3.000
 RJW  C05   C04  C03   105.04  3.000
 RJW  C23   C05  C14   102.04  3.000
 RJW  C14   C05  C06   108.70  3.000
 RJW  C23   C05  C06   112.81  3.000
 RJW  C14   C05  C04   105.11  3.000
 RJW  C06   C05  C04   115.15  3.000
 RJW  C23   C05  C04   111.81  3.000
 RJW  C13   C06  C07   118.36  3.000
 RJW  C07   C06  C05   116.40  3.000
 RJW  C13   C06  C05   125.03  3.000
 RJW  C12   C07  C08   118.30  3.000
 RJW  C12   C07  C06   122.31  3.000
 RJW  C08   C07  C06   119.39  3.000
 RJW  H081  C08  C09   119.57  3.000
 RJW  H081  C08  C07   119.37  3.000
 RJW  C09   C08  C07   121.06  3.000
 RJW  H091  C09  C10   120.26  3.000
 RJW  H091  C09  C08   119.68  3.000
 RJW  C10   C09  C08   120.06  3.000
 RJW  H101  C10  C11   120.26  3.000
 RJW  H101  C10  C09   120.30  3.000
 RJW  C11   C10  C09   119.44  3.000
 RJW  H111  C11  C12   119.52  3.000
 RJW  H111  C11  C10   120.09  3.000
 RJW  C12   C11  C10   120.39  3.000
 RJW  H121  C12  C11   119.02  3.000
 RJW  H121  C12  C07   120.23  3.000
 RJW  C11   C12  C07   120.74  3.000
 RJW  H132  C13  H131  116.12  3.000
 RJW  H132  C13  C06   120.74  3.000
 RJW  H131  C13  C06   123.14  3.000
 RJW  H141  C14  C15   111.85  3.000
 RJW  H141  C14  C05   111.09  3.000
 RJW  C15   C14  C05   106.31  3.000
 RJW  H141  C14  C02   107.60  3.000
 RJW  C15   C14  C02   115.36  3.000
 RJW  C05   C14  C02   104.39  3.000
 RJW  H152  C15  H151  106.09  3.000
 RJW  H152  C15  C16   109.94  3.000
 RJW  H151  C15  C16   112.44  3.000
 RJW  H152  C15  C14   111.92  3.000
 RJW  H151  C15  C14   112.41  3.000
 RJW  C16   C15  C14   104.16  3.000
 RJW  C23   C16  C17   128.33  3.000
 RJW  C17   C16  C15   119.74  3.000
 RJW  C23   C16  C15   111.76  3.000
 RJW  H171  C17  H172  106.29  3.000
 RJW  H171  C17  C18   109.53  3.000
 RJW  H172  C17  C18   108.37  3.000
 RJW  H171  C17  C16   110.79  3.000
 RJW  H172  C17  C16   107.38  3.000
 RJW  C18   C17  C16   114.13  3.000
 RJW  H182  C18  H181  106.02  3.000
 RJW  H182  C18  C19   109.30  3.000
 RJW  H181  C18  C19   109.61  3.000
 RJW  H182  C18  C17   109.72  3.000
 RJW  H181  C18  C17   109.62  3.000
 RJW  C19   C18  C17   112.37  3.000
 RJW  H191  C19  H192  106.06  3.000
 RJW  H191  C19  C20   109.33  3.000
 RJW  H192  C19  C20   109.47  3.000
 RJW  H191  C19  C18   109.35  3.000
 RJW  H192  C19  C18   109.07  3.000
 RJW  C20   C19  C18   113.31  3.000
 RJW  H201  C20  H202  106.00  3.000
 RJW  H201  C20  C21   109.19  3.000
 RJW  H202  C20  C21   109.37  3.000
 RJW  H201  C20  C19   109.41  3.000
 RJW  H202  C20  C19   109.42  3.000
 RJW  C21   C20  C19   113.20  3.000
 RJW  H211  C21  H212  106.00  3.000
 RJW  H211  C21  C22   109.46  3.000
 RJW  H212  C21  C22   109.70  3.000
 RJW  H211  C21  C20   109.29  3.000
 RJW  H212  C21  C20   109.18  3.000
 RJW  C22   C21  C20   112.97  3.000
 RJW  H222  C22  H221  107.46  3.000
 RJW  H222  C22  H223  107.60  3.000
 RJW  H221  C22  H223  107.60  3.000
 RJW  H222  C22  C21   111.28  3.000
 RJW  H221  C22  C21   111.10  3.000
 RJW  H223  C22  C21   111.61  3.000
 RJW  C24   C23  C16   126.26  3.000
 RJW  C16   C23  C05   112.10  3.000
 RJW  C24   C23  C05   121.61  3.000
 RJW  C29   C24  C25   117.73  3.000
 RJW  C25   C24  C23   120.29  3.000
 RJW  C29   C24  C23   121.96  3.000
 RJW  H251  C25  C26   119.29  3.000
 RJW  H251  C25  C24   119.40  3.000
 RJW  C26   C25  C24   121.30  3.000
 RJW  H261  C26  C27   120.18  3.000
 RJW  H261  C26  C25   119.62  3.000
 RJW  C27   C26  C25   120.20  3.000
 RJW  H271  C27  C28   120.33  3.000
 RJW  H271  C27  C26   120.39  3.000
 RJW  C28   C27  C26   119.28  3.000
 RJW  H281  C28  C29   119.50  3.000
 RJW  H281  C28  C27   120.05  3.000
 RJW  C29   C28  C27   120.45  3.000
 RJW  H291  C29  C28   118.95  3.000
 RJW  H291  C29  C24   120.03  3.000
 RJW  C28   C29  C24   121.02  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
 RJW  CONST_01  C10   C09  C08  C07    0.00   0.0  0
 RJW  CONST_02  C10   C11  C12  C07    0.00   0.0  0
 RJW  CONST_03  C11   C12  C07  C08    0.00   0.0  0
 RJW  CONST_04  C11   C10  C09  C08    0.00   0.0  0
 RJW  CONST_05  C12   C07  C08  C09    0.00   0.0  0
 RJW  CONST_06  C12   C11  C10  C09    0.00   0.0  0
 RJW  CONST_07  C27   C28  C29  C24    0.00   0.0  0
 RJW  CONST_08  C27   C26  C25  C24    0.00   0.0  0
 RJW  CONST_09  C28   C27  C26  C25    0.00   0.0  0
 RJW  CONST_10  C28   C29  C24  C25    0.00   0.0  0
 RJW  CONST_11  C29   C28  C27  C26    0.00   0.0  0
 RJW  CONST_12  C29   C24  C25  C26    0.00   0.0  0
 RJW  CONST_13  C28   C29  C24  C23  180.00   0.0  0
 RJW  CONST_14  C26   C25  C24  C23  180.00   0.0  0
 RJW  CONST_15  C09   C08  C07  C06  180.00   0.0  0
 RJW  CONST_16  C11   C12  C07  C06  180.00   0.0  0
 RJW  CONST_17  H091  C09  C08  C07  180.00   0.0  0
 RJW  CONST_18  H111  C11  C12  C07  180.00   0.0  0
 RJW  CONST_19  H121  C12  C07  C08  180.00   0.0  0
 RJW  CONST_20  H101  C10  C09  C08  180.00   0.0  0
 RJW  CONST_21  H081  C08  C09  C10  180.00   0.0  0
 RJW  CONST_22  H291  C29  C24  C23    0.00   0.0  0
 RJW  CONST_23  H251  C25  C24  C23    0.00   0.0  0
 RJW  CONST_24  H281  C28  C29  C24  180.00   0.0  0
 RJW  CONST_25  H261  C26  C25  C24  180.00   0.0  0
 RJW  CONST_26  H271  C27  C26  C25  180.00   0.0  0
 RJW  Var_01    C05   C04  C03  C02   37.46  30.0  1
 RJW  Var_02    C29   C24  C23  C05  -44.94  30.0  2
 RJW  Var_03    C15   C16  C23  C05   -1.02  30.0  1
 RJW  Var_04    C23   C16  C15  C14  -11.02  30.0  1
 RJW  Var_05    C08   C07  C06  C05  109.21  30.0  2
 RJW  Var_06    C18   C17  C16  C15  -71.03  30.0  1
 RJW  Var_07    C19   C18  C17  C16  173.90  30.0  3
 RJW  Var_08    H131  C13  C06  C05    3.37   0.0  2
 RJW  Var_09    C20   C19  C18  C17  179.29  30.0  1
 RJW  Var_10    C21   C20  C19  C18  178.56  30.0  3
 RJW  Var_11    C22   C21  C20  C19  179.85  30.0  1
 RJW  Var_12    H223  C22  C21  C20  179.79  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
 RJW  chir_01  C02  C03  C14  O01  positiv
 RJW  chir_02  C05  C23  C04  C14  positiv
 RJW  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
 RJW  plan-1  C06   0.020
 RJW  plan-1  C07   0.020
 RJW  plan-1  C08   0.020
 RJW  plan-1  C09   0.020
 RJW  plan-1  C10   0.020
 RJW  plan-1  C11   0.020
 RJW  plan-1  C12   0.020
 RJW  plan-1  H081  0.020
 RJW  plan-1  H091  0.020
 RJW  plan-1  H101  0.020
 RJW  plan-1  H111  0.020
 RJW  plan-1  H121  0.020
 RJW  plan-2  C23   0.020
 RJW  plan-2  C24   0.020
 RJW  plan-2  C25   0.020
 RJW  plan-2  C26   0.020
 RJW  plan-2  C27   0.020
 RJW  plan-2  C28   0.020
 RJW  plan-2  C29   0.020
 RJW  plan-2  H251  0.020
 RJW  plan-2  H261  0.020
 RJW  plan-2  H271  0.020
 RJW  plan-2  H281  0.020
 RJW  plan-2  H291  0.020
 RJW  plan-3  C05   0.020
 RJW  plan-3  C06   0.020
 RJW  plan-3  C07   0.020
 RJW  plan-3  C13   0.020
 RJW  plan-3  H131  0.020
 RJW  plan-3  H132  0.020

