# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:23:26 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4
#
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
 470  470  (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine  ligand  64  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_470
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
 470  C1    C  CH3   0  -0.663   6.6892  -0.8529  -0.1803
 470  N1    N  NH1   0  -0.726  -2.6621   0.0863  -1.0157
 470  C2    C  CH2   0  -0.421   5.3137  -0.4195  -0.6653
 470  C3    C  CH2   0  -0.477   4.2111  -0.7043   0.3577
 470  C4    C  C1    0  -0.239   2.8572  -0.3419  -0.1586
 470  C5    C  C     0   0.046   2.0295   0.5924   0.3211
 470  C6    C  CH2   0  -0.530   2.3669   1.4746   1.4998
 470  C7    C  CH2   0  -0.423   3.2715   2.6564   1.1430
 470  C8    C  CH3   0  -0.665   3.5593   3.5497   2.3407
 470  C9    C  CR5   0   0.037   0.7298   0.8252  -0.3288
 470  C10   C  CR5   0   0.097  -0.2002  -0.0903  -0.6320
 470  C11   C  CR6   0   0.075  -0.2108  -1.5075  -0.2421
 470  C12   C  CR16  0  -0.284  -0.0014  -1.8663   1.0911
 470  C13   C  CR16  0  -0.243  -0.0305  -3.1935   1.4871
 470  C14   C  CR16  0  -0.277  -0.2809  -4.1957   0.5567
 470  C15   C  CR16  0  -0.238  -0.5056  -3.8529  -0.7692
 470  C16   C  CR16  0  -0.331  -0.4755  -2.5211  -1.1624
 470  C17   C  CR5   0   0.065  -1.3438   0.5265  -1.4174
 470  C18   C  CH2   0  -0.457  -1.2342   0.3328  -2.9413
 470  C19   C  CH2   0  -0.441  -1.9382   1.5537  -3.5216
 470  C20   C  CH2   0  -0.438  -1.4583   2.7005  -2.6243
 470  C21   C  CR15  0  -0.245  -1.1287   2.0609  -1.2601
 470  C22   C  CH2   0  -0.491   0.3235   2.2051  -0.7823
 470  C23   C  CR6   0   0.388  -3.1481   0.0354   0.2653
 470  C24   C  CR16  0  -0.367  -4.3810  -0.6025   0.4897
 470  C25   C  CR16  0  -0.246  -4.9370  -0.6626   1.7539
 470  C26   C  CR16  0  -0.302  -4.2908  -0.0910   2.8457
 470  C27   C  CR16  0  -0.252  -3.0725   0.5375   2.6342
 470  C28   C  CR16  0  -0.315  -2.5011   0.6057   1.3712
 470  H1    H  HCH3  0   0.228   7.4576  -0.6465  -0.9262
 470  H1A   H  HCH3  0   0.218   6.9687  -0.3268   0.7344
 470  H1B   H  HCH3  0   0.218   6.7148  -1.9229   0.0340
 470  H2    H  HCH2  0   0.219   5.3220   0.6503  -0.8928
 470  H2A   H  HCH2  0   0.218   5.0734  -0.9274  -1.6039
 470  H3    H  HCH2  0   0.230   4.2235  -1.7754   0.5914
 470  H3A   H  HCH2  0   0.228   4.4409  -0.1849   1.2914
 470  H4    H  H     0   0.225   2.5341  -0.8999  -1.0337
 470  H6    H  HCH2  0   0.235   1.4428   1.8563   1.9453
 470  H6A   H  HCH2  0   0.240   2.8478   0.8801   2.2818
 470  H7    H  HCH2  0   0.224   4.2113   2.2792   0.7296
 470  H7A   H  HCH2  0   0.226   2.8075   3.2462   0.3477
 470  H8    H  HCH3  0   0.218   2.6384   3.9601   2.7591
 470  H8A   H  HCH3  0   0.218   4.0629   2.9947   3.1342
 470  H8B   H  HCH3  0   0.229   4.1998   4.3887   2.0665
 470  H12   H  HCR6  0   0.236   0.1708  -1.0900   1.8258
 470  H13   H  HCR6  0   0.248   0.1353  -3.4468   2.5267
 470  H14   H  HCR6  0   0.249  -0.3052  -5.2336   0.8637
 470  H15   H  HCR6  0   0.250  -0.7031  -4.6238  -1.5034
 470  H16   H  HCR6  0   0.244  -0.6413  -2.2783  -2.2039
 470  H18   H  HCH2  0   0.244  -0.1774   0.3471  -3.2194
 470  H18A  H  HCH2  0   0.241  -1.6461  -0.6173  -3.2899
 470  H19   H  HCH2  0   0.234  -1.6985   1.7139  -4.5737
 470  H19A  H  HCH2  0   0.225  -3.0218   1.4351  -3.4549
 470  H20   H  HCH2  0   0.226  -0.5643   3.1600  -3.0519
 470  H20A  H  HCH2  0   0.234  -2.2037   3.4912  -2.5368
 470  H21   H  HCR5  0   0.258  -1.7983   2.4482  -0.4903
 470  H22   H  HCH2  0   0.244   0.4271   2.9458   0.0161
 470  H22A  H  HCH2  0   0.242   0.9850   2.5429  -1.5886
 470  H24   H  HCR6  0   0.248  -4.9016  -1.0571  -0.3462
 470  H25   H  HCR6  0   0.245  -5.8874  -1.1647   1.8878
 470  H26   H  HCR6  0   0.239  -4.7260  -0.1401   3.8350
 470  H27   H  HCR6  0   0.243  -2.5442   0.9852   3.4674
 470  H28   H  HCR6  0   0.263  -1.5416   1.0878   1.2598
 470  HN1   H  HNH1  0   0.377  -3.1260  -0.5310  -1.6621

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
 470  C2   C1    single    1.522  0.020  1.522
 470  C1   H1    single    0.970  0.020  1.090
 470  C1   H1A   single    0.970  0.020  1.090
 470  C1   H1B   single    0.970  0.020  1.090
 470  N1   C23   single    1.371  0.020  1.371
 470  N1   C17   single    1.447  0.020  1.447
 470  N1   HN1   single    0.890  0.020  1.040
 470  C3   C2    single    1.531  0.020  1.531
 470  C2   H2    single    0.970  0.020  1.090
 470  C2   H2A   single    0.970  0.020  1.090
 470  C4   C3    single    1.494  0.020  1.494
 470  C3   H3    single    0.970  0.020  1.090
 470  C3   H3A   single    0.970  0.020  1.090
 470  C5   C4    double    1.337  0.020  1.337
 470  C4   H4    single    0.930  0.020  1.080
 470  C9   C5    single    1.472  0.020  1.472
 470  C5   C6    single    1.510  0.020  1.510
 470  C7   C6    single    1.530  0.020  1.530
 470  C6   H6    single    0.970  0.020  1.090
 470  C6   H6A   single    0.970  0.020  1.090
 470  C7   C8    single    1.522  0.020  1.522
 470  C7   H7    single    0.970  0.020  1.090
 470  C7   H7A   single    0.970  0.020  1.090
 470  C8   H8    single    0.970  0.020  1.090
 470  C8   H8A   single    0.970  0.020  1.090
 470  C8   H8B   single    0.970  0.020  1.090
 470  C10  C9    double    1.340  0.020  1.340
 470  C9   C22   single    1.508  0.020  1.508
 470  C17  C10   single    1.518  0.020  1.518
 470  C11  C10   single    1.470  0.020  1.470
 470  C16  C11   aromatic  1.394  0.020  1.394
 470  C11  C12   aromatic  1.396  0.020  1.396
 470  C13  C12   aromatic  1.385  0.020  1.385
 470  C12  H12   single    0.930  0.020  1.080
 470  C14  C13   aromatic  1.390  0.020  1.390
 470  C13  H13   single    0.930  0.020  1.080
 470  C15  C14   aromatic  1.388  0.020  1.388
 470  C14  H14   single    0.930  0.020  1.080
 470  C15  C16   aromatic  1.389  0.020  1.389
 470  C15  H15   single    0.930  0.020  1.080
 470  C16  H16   single    0.930  0.020  1.080
 470  C18  C17   single    1.540  0.020  1.540
 470  C17  C21   single    1.557  0.020  1.557
 470  C18  C19   single    1.524  0.020  1.524
 470  C18  H18   single    0.970  0.020  1.090
 470  C18  H18A  single    0.970  0.020  1.090
 470  C19  C20   single    1.533  0.020  1.533
 470  C19  H19   single    0.970  0.020  1.090
 470  C19  H19A  single    0.970  0.020  1.090
 470  C20  C21   single    1.542  0.020  1.542
 470  C20  H20   single    0.970  0.020  1.090
 470  C20  H20A  single    0.970  0.020  1.090
 470  C21  C22   single    1.536  0.020  1.536
 470  C21  H21   single    0.970  0.020  1.090
 470  C22  H22   single    0.970  0.020  1.090
 470  C22  H22A  single    0.970  0.020  1.090
 470  C28  C23   aromatic  1.402  0.020  1.402
 470  C23  C24   aromatic  1.406  0.020  1.406
 470  C24  C25   aromatic  1.382  0.020  1.382
 470  C24  H24   single    0.930  0.020  1.080
 470  C26  C25   aromatic  1.391  0.020  1.391
 470  C25  H25   single    0.930  0.020  1.080
 470  C27  C26   aromatic  1.387  0.020  1.387
 470  C26  H26   single    0.930  0.020  1.080
 470  C28  C27   aromatic  1.388  0.020  1.388
 470  C27  H27   single    0.930  0.020  1.080
 470  C28  H28   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
 470  H1B   C1   H1A  107.57  3.000
 470  H1B   C1   H1   107.65  3.000
 470  H1A   C1   H1   107.55  3.000
 470  H1B   C1   C2   111.28  3.000
 470  H1A   C1   C2   111.18  3.000
 470  H1    C1   C2   111.41  3.000
 470  HN1   N1   C23  114.44  3.000
 470  HN1   N1   C17  115.35  3.000
 470  C23   N1   C17  126.42  3.000
 470  H2A   C2   H2   106.10  3.000
 470  H2A   C2   C3   109.19  3.000
 470  H2    C2   C3   109.05  3.000
 470  H2A   C2   C1   109.87  3.000
 470  H2    C2   C1   109.76  3.000
 470  C3    C2   C1   112.65  3.000
 470  H3A   C3   H3   106.25  3.000
 470  H3A   C3   C4   111.75  3.000
 470  H3    C3   C4   108.72  3.000
 470  H3A   C3   C2   109.33  3.000
 470  H3    C3   C2   108.43  3.000
 470  C4    C3   C2   112.13  3.000
 470  H4    C4   C5   117.62  3.000
 470  H4    C4   C3   115.03  3.000
 470  C5    C4   C3   127.34  3.000
 470  C9    C5   C6   116.71  3.000
 470  C6    C5   C4   123.35  3.000
 470  C9    C5   C4   119.92  3.000
 470  H6A   C6   H6   105.64  3.000
 470  H6A   C6   C7   109.06  3.000
 470  H6    C6   C7   108.94  3.000
 470  H6A   C6   C5   109.80  3.000
 470  H6    C6   C5   109.43  3.000
 470  C7    C6   C5   113.65  3.000
 470  H7A   C7   H7   106.00  3.000
 470  H7A   C7   C8   109.64  3.000
 470  H7    C7   C8   109.72  3.000
 470  H7A   C7   C6   109.59  3.000
 470  H7    C7   C6   109.24  3.000
 470  C8    C7   C6   112.44  3.000
 470  H8B   C8   H8A  107.64  3.000
 470  H8B   C8   H8   107.62  3.000
 470  H8A   C8   H8   107.57  3.000
 470  H8B   C8   C7   111.40  3.000
 470  H8A   C8   C7   111.16  3.000
 470  H8    C8   C7   111.28  3.000
 470  C22   C9   C10  111.72  3.000
 470  C22   C9   C5   121.03  3.000
 470  C10   C9   C5   127.22  3.000
 470  C17   C10  C11  121.57  3.000
 470  C11   C10  C9   127.14  3.000
 470  C17   C10  C9   111.24  3.000
 470  C16   C11  C12  118.16  3.000
 470  C12   C11  C10  119.99  3.000
 470  C16   C11  C10  121.81  3.000
 470  H12   C12  C13  119.75  3.000
 470  H12   C12  C11  119.18  3.000
 470  C13   C12  C11  121.06  3.000
 470  H13   C13  C14  120.10  3.000
 470  H13   C13  C12  119.69  3.000
 470  C14   C13  C12  120.21  3.000
 470  H14   C14  C15  120.27  3.000
 470  H14   C14  C13  120.35  3.000
 470  C15   C14  C13  119.38  3.000
 470  H15   C15  C16  119.65  3.000
 470  H15   C15  C14  120.10  3.000
 470  C16   C15  C14  120.25  3.000
 470  H16   C16  C15  118.97  3.000
 470  H16   C16  C11  120.08  3.000
 470  C15   C16  C11  120.94  3.000
 470  C21   C17  C18  102.36  3.000
 470  C21   C17  C10  104.12  3.000
 470  C18   C17  C10  114.02  3.000
 470  C21   C17  N1   113.43  3.000
 470  C18   C17  N1   107.54  3.000
 470  C10   C17  N1   114.78  3.000
 470  H18A  C18  H18  107.14  3.000
 470  H18A  C18  C19  113.64  3.000
 470  H18   C18  C19  109.83  3.000
 470  H18A  C18  C17  113.47  3.000
 470  H18   C18  C17  108.60  3.000
 470  C19   C18  C17  104.07  3.000
 470  H19A  C19  H19  107.02  3.000
 470  H19A  C19  C20  110.86  3.000
 470  H19   C19  C20  112.69  3.000
 470  H19A  C19  C18  110.37  3.000
 470  H19   C19  C18  112.55  3.000
 470  C20   C19  C18  103.40  3.000
 470  H20A  C20  H20  106.61  3.000
 470  H20A  C20  C21  112.08  3.000
 470  H20   C20  C21  110.23  3.000
 470  H20A  C20  C19  112.05  3.000
 470  H20   C20  C19  109.98  3.000
 470  C21   C20  C19  105.92  3.000
 470  H21   C21  C22  109.12  3.000
 470  H21   C21  C20  110.22  3.000
 470  C22   C21  C20  116.00  3.000
 470  H21   C21  C17  109.64  3.000
 470  C22   C21  C17  104.75  3.000
 470  C20   C21  C17  106.84  3.000
 470  H22A  C22  H22  105.72  3.000
 470  H22A  C22  C21  111.76  3.000
 470  H22   C22  C21  112.35  3.000
 470  H22A  C22  C9   109.91  3.000
 470  H22   C22  C9   111.99  3.000
 470  C21   C22  C9   105.21  3.000
 470  C28   C23  C24  117.59  3.000
 470  C24   C23  N1   118.47  3.000
 470  C28   C23  N1   123.93  3.000
 470  H24   C24  C25  119.57  3.000
 470  H24   C24  C23  119.21  3.000
 470  C25   C24  C23  121.22  3.000
 470  H25   C25  C26  120.06  3.000
 470  H25   C25  C24  119.08  3.000
 470  C26   C25  C24  120.86  3.000
 470  H26   C26  C27  120.88  3.000
 470  H26   C26  C25  120.80  3.000
 470  C27   C26  C25  118.32  3.000
 470  H27   C27  C28  118.61  3.000
 470  H27   C27  C26  119.89  3.000
 470  C28   C27  C26  121.50  3.000
 470  H28   C28  C27  118.80  3.000
 470  H28   C28  C23  120.68  3.000
 470  C27   C28  C23  120.51  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
 470  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 470  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 470  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 470  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 470  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 470  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 470  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 470  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 470  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 470  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 470  CONST_11  C28  C23  C24  C25     0.00   0.0  0
 470  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 470  CONST_13  C15  C16  C11  C10   180.00   0.0  0
 470  CONST_14  C13  C12  C11  C10   180.00   0.0  0
 470  CONST_15  C27  C28  C23  N1    180.00   0.0  0
 470  CONST_16  C25  C24  C23  N1    180.00   0.0  0
 470  CONST_17  C28  C23  N1   C17     0.00   0.0  0
 470  CONST_18  C24  C23  N1   C17   180.00   0.0  0
 470  CONST_19  H16  C16  C11  C10     0.00   0.0  0
 470  CONST_20  H12  C12  C11  C10     0.00   0.0  0
 470  CONST_21  H15  C15  C16  C11   180.00   0.0  0
 470  CONST_22  H13  C13  C12  C11   180.00   0.0  0
 470  CONST_23  H14  C14  C13  C12   180.00   0.0  0
 470  CONST_24  H27  C27  C28  C23   180.00   0.0  0
 470  CONST_25  H25  C25  C24  C23   180.00   0.0  0
 470  CONST_26  H28  C28  C23  C24   180.00   0.0  0
 470  CONST_27  H26  C26  C25  C24   180.00   0.0  0
 470  CONST_28  H24  C24  C25  C26   180.00   0.0  0
 470  CONST_29  HN1  N1   C23  C24     0.00   0.0  0
 470  Var_01    C16  C11  C10  C9   -132.72  30.0  2
 470  Var_02    C21  C22  C9   C10     7.78  30.0  1
 470  Var_03    C22  C9   C10  C11  -173.97  30.0  1
 470  Var_04    C20  C19  C18  C17    41.45  30.0  1
 470  Var_05    C21  C20  C19  C18   -27.30  30.0  1
 470  Var_06    C10  C9   C5   C4     51.39  30.0  2
 470  Var_07    C9   C5   C4   C3    179.29   0.0  2
 470  Var_08    C4   C3   C2   C1   -176.95  30.0  1
 470  Var_09    C5   C4   C3   C2   -116.36  30.0  1
 470  Var_10    C8   C7   C6   C5    178.26  30.0  1
 470  Var_11    H1   C1   C2   C3    179.65  30.0  3
 470  Var_12    H8   C8   C7   C6    -59.58  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
 470  chir_01  C17  C10  C18  C21  positiv
 470  chir_02  C21  C22  C20  C17  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
 470  plan-1  C10  0.020
 470  plan-1  C11  0.020
 470  plan-1  C12  0.020
 470  plan-1  C13  0.020
 470  plan-1  C14  0.020
 470  plan-1  C15  0.020
 470  plan-1  C16  0.020
 470  plan-1  H12  0.020
 470  plan-1  H13  0.020
 470  plan-1  H14  0.020
 470  plan-1  H15  0.020
 470  plan-1  H16  0.020
 470  plan-2  N1   0.020
 470  plan-2  C23  0.020
 470  plan-2  C24  0.020
 470  plan-2  C25  0.020
 470  plan-2  C26  0.020
 470  plan-2  C27  0.020
 470  plan-2  C28  0.020
 470  plan-2  H24  0.020
 470  plan-2  H25  0.020
 470  plan-2  H26  0.020
 470  plan-2  H27  0.020
 470  plan-2  H28  0.020
 470  plan-3  N1   0.020
 470  plan-3  C17  0.020
 470  plan-3  C23  0.020
 470  plan-3  HN1  0.020
 470  plan-4  C3   0.020
 470  plan-4  C4   0.020
 470  plan-4  C5   0.020
 470  plan-4  C6   0.020
 470  plan-4  C9   0.020
 470  plan-4  H4   0.020

