# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:49:51 2022
#   Inital geometry file: a 119 line input string
#   Ligand name: (4~{b}~{S},8~{a}~{S})-4~{b},8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8~{a},9,10-octahydrophenanthrene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1
#
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
 J6C  J6C  (4~{b}~{S},8~{a}~{S})-4~{b},8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8~{a},9,10-octahydrophenanthrene  ligand  52  20  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J6C
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
 J6C  C1   C  CH1   0  -0.194  57.6321   1.7480  6.4267
 J6C  C2   C  CT    0  -0.090  57.9812   0.5865  5.4699
 J6C  C3   C  CT    0  -0.050  58.3722   3.0878  6.1447
 J6C  C4   C  CH2   0  -0.430  57.5536   1.0203  4.0396
 J6C  C5   C  CH2   0  -0.443  57.7023   1.3004  7.8793
 J6C  C6   C  CH2   0  -0.428  58.6560   3.2292  4.6355
 J6C  C7   C  CR6   0   0.098  57.2073  -0.6711  5.8714
 J6C  C8   C  CH2   0  -0.442  57.5907   2.5365  3.8032
 J6C  C9   C  CH2   0  -0.483  56.6520   0.2342  8.1322
 J6C  C10  C  CR6   0   0.020  56.6033  -0.8093  7.0552
 J6C  C11  C  CH3   0  -0.672  59.4765   0.2212  5.4828
 J6C  C12  C  CH3   0  -0.661  59.6817   3.2438  6.9219
 J6C  C13  C  CH3   0  -0.655  57.4395   4.2281  6.5734
 J6C  C14  C  C     0  -0.522  57.1821  -1.7930  4.8646
 J6C  C15  C  C     0  -0.532  55.8043  -2.0229  7.4341
 J6C  C16  C  CR6   0   0.144  55.6116  -3.0411  6.3533
 J6C  C17  C  CR16  0  -0.300  56.2656  -2.9241  5.2019
 J6C  C18  C  CH1   0  -0.287  54.6544  -4.1656  6.6750
 J6C  C19  C  CH3   0  -0.662  54.8340  -5.4075  5.8106
 J6C  C20  C  CH3   0  -0.647  53.2034  -3.6780  6.5986
 J6C  H1   H  HCH1  0   0.216  56.5683   1.9525  6.2335
 J6C  H2   H  HCH2  0   0.227  56.5351   0.6757  3.8443
 J6C  H3   H  HCH2  0   0.222  58.1881   0.5165  3.3051
 J6C  H4   H  HCH2  0   0.220  58.6954   0.9084  8.1147
 J6C  H5   H  HCH2  0   0.229  57.5363   2.1405  8.5576
 J6C  H6   H  HCH2  0   0.221  59.6376   2.8160  4.3876
 J6C  H7   H  HCH2  0   0.223  58.7108   4.2911  4.3772
 J6C  H9   H  HCH2  0   0.228  57.7463   2.7355  2.7407
 J6C  H10  H  HCH2  0   0.216  56.6158   2.9695  4.0455
 J6C  H11  H  HCH2  0   0.228  55.6620   0.6986  8.2239
 J6C  H12  H  HCH2  0   0.230  56.8311  -0.2556  9.0956
 J6C  H14  H  HCH3  0   0.226  59.8247  -0.0232  6.4872
 J6C  H15  H  HCH3  0   0.232  59.6631  -0.6499  4.8531
 J6C  H16  H  HCH3  0   0.232  60.1093   1.0179  5.0970
 J6C  H17  H  HCH3  0   0.223  59.5169   3.2762  8.0000
 J6C  H18  H  HCH3  0   0.229  60.3921   2.4430  6.7191
 J6C  H19  H  HCH3  0   0.222  60.1633   4.1838  6.6417
 J6C  H20  H  HCH3  0   0.223  57.1357   4.1302  7.6179
 J6C  H21  H  HCH3  0   0.220  57.9325   5.1968  6.4654
 J6C  H22  H  HCH3  0   0.222  56.5306   4.2487  5.9683
 J6C  H23  H  H     0   0.239  58.1966  -2.1887  4.7240
 J6C  H24  H  H     0   0.243  56.9091  -1.4124  3.8751
 J6C  H25  H  H     0   0.236  54.8305  -1.6887  7.8168
 J6C  H26  H  H     0   0.240  56.2728  -2.5100  8.3015
 J6C  H28  H  HCR6  0   0.225  56.1482  -3.6770  4.4298
 J6C  H30  H  HCH1  0   0.221  54.8459  -4.4589  7.7151
 J6C  H31  H  HCH3  0   0.231  54.1809  -6.2077  6.1614
 J6C  H32  H  HCH3  0   0.216  54.5766  -5.2160  4.7670
 J6C  H33  H  HCH3  0   0.227  55.8604  -5.7745  5.8406
 J6C  H34  H  HCH3  0   0.228  53.0242  -2.8113  7.2356
 J6C  H35  H  HCH3  0   0.217  52.9489  -3.3996  5.5743
 J6C  H36  H  HCH3  0   0.226  52.5141  -4.4628  6.9146

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
 J6C  C8   C4   single  1.535  0.020  1.535
 J6C  C8   C6   single  1.519  0.020  1.519
 J6C  C4   C2   single  1.555  0.020  1.555
 J6C  C14  C17  single  1.494  0.020  1.494
 J6C  C14  C7   single  1.508  0.020  1.508
 J6C  C6   C3   single  1.542  0.020  1.542
 J6C  C17  C16  double  1.329  0.020  1.329
 J6C  C19  C18  single  1.524  0.020  1.524
 J6C  C2   C7   single  1.530  0.020  1.530
 J6C  C2   C11  single  1.539  0.020  1.539
 J6C  C2   C1   single  1.545  0.020  1.545
 J6C  C7   C10  double  1.336  0.020  1.336
 J6C  C3   C13  single  1.534  0.020  1.534
 J6C  C3   C1   single  1.556  0.020  1.556
 J6C  C3   C12  single  1.531  0.020  1.531
 J6C  C16  C18  single  1.511  0.020  1.511
 J6C  C16  C15  single  1.497  0.020  1.497
 J6C  C1   C5   single  1.522  0.020  1.522
 J6C  C18  C20  single  1.533  0.020  1.533
 J6C  C10  C15  single  1.501  0.020  1.501
 J6C  C10  C9   single  1.500  0.020  1.500
 J6C  C5   C9   single  1.518  0.020  1.518
 J6C  C1   H1   single  0.970  0.020  1.090
 J6C  C4   H2   single  0.970  0.020  1.090
 J6C  C4   H3   single  0.970  0.020  1.090
 J6C  C5   H4   single  0.970  0.020  1.090
 J6C  C5   H5   single  0.970  0.020  1.090
 J6C  C6   H6   single  0.970  0.020  1.090
 J6C  C6   H7   single  0.970  0.020  1.090
 J6C  C8   H9   single  0.970  0.020  1.090
 J6C  C8   H10  single  0.970  0.020  1.090
 J6C  C9   H11  single  0.970  0.020  1.090
 J6C  C9   H12  single  0.970  0.020  1.090
 J6C  C11  H14  single  0.970  0.020  1.090
 J6C  C11  H15  single  0.970  0.020  1.090
 J6C  C11  H16  single  0.970  0.020  1.090
 J6C  C12  H17  single  0.970  0.020  1.090
 J6C  C12  H18  single  0.970  0.020  1.090
 J6C  C12  H19  single  0.970  0.020  1.090
 J6C  C13  H20  single  0.970  0.020  1.090
 J6C  C13  H21  single  0.970  0.020  1.090
 J6C  C13  H22  single  0.970  0.020  1.090
 J6C  C14  H23  single  0.970  0.020  1.090
 J6C  C14  H24  single  0.970  0.020  1.090
 J6C  C15  H25  single  0.970  0.020  1.090
 J6C  C15  H26  single  0.970  0.020  1.090
 J6C  C17  H28  single  0.930  0.020  1.080
 J6C  C18  H30  single  0.970  0.020  1.090
 J6C  C19  H31  single  0.970  0.020  1.090
 J6C  C19  H32  single  0.970  0.020  1.090
 J6C  C19  H33  single  0.970  0.020  1.090
 J6C  C20  H34  single  0.970  0.020  1.090
 J6C  C20  H35  single  0.970  0.020  1.090
 J6C  C20  H36  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
 J6C  H1   C1   C5   105.48  3.000
 J6C  H1   C1   C3   105.54  3.000
 J6C  C5   C1   C3   113.85  3.000
 J6C  H1   C1   C2   104.44  3.000
 J6C  C5   C1   C2   111.08  3.000
 J6C  C3   C1   C2   115.32  3.000
 J6C  C11  C2   C7   107.10  3.000
 J6C  C11  C2   C4   109.95  3.000
 J6C  C7   C2   C4   109.37  3.000
 J6C  C11  C2   C1   113.12  3.000
 J6C  C7   C2   C1   109.94  3.000
 J6C  C4   C2   C1   107.33  3.000
 J6C  C13  C3   C12  107.60  3.000
 J6C  C12  C3   C6   109.27  3.000
 J6C  C13  C3   C6   108.49  3.000
 J6C  C12  C3   C1   113.74  3.000
 J6C  C13  C3   C1   107.46  3.000
 J6C  C6   C3   C1   110.11  3.000
 J6C  H3   C4   H2   105.99  3.000
 J6C  H3   C4   C8   109.73  3.000
 J6C  H2   C4   C8   107.85  3.000
 J6C  H3   C4   C2   109.25  3.000
 J6C  H2   C4   C2   109.44  3.000
 J6C  C8   C4   C2   114.25  3.000
 J6C  H5   C5   H4   106.26  3.000
 J6C  H5   C5   C9   109.37  3.000
 J6C  H4   C5   C9   109.93  3.000
 J6C  H5   C5   C1   111.07  3.000
 J6C  H4   C5   C1   110.66  3.000
 J6C  C9   C5   C1   109.50  3.000
 J6C  H7   C6   H6   105.56  3.000
 J6C  H7   C6   C8   110.39  3.000
 J6C  H6   C6   C8   109.45  3.000
 J6C  H7   C6   C3   109.22  3.000
 J6C  H6   C6   C3   110.63  3.000
 J6C  C8   C6   C3   111.42  3.000
 J6C  C14  C7   C10  120.47  3.000
 J6C  C10  C7   C2   123.10  3.000
 J6C  C14  C7   C2   116.41  3.000
 J6C  H10  C8   H9   105.68  3.000
 J6C  H10  C8   C6   108.85  3.000
 J6C  H9   C8   C6   110.48  3.000
 J6C  H10  C8   C4   109.60  3.000
 J6C  H9   C8   C4   109.47  3.000
 J6C  C6   C8   C4   112.52  3.000
 J6C  H12  C9   H11  105.26  3.000
 J6C  H12  C9   C10  109.01  3.000
 J6C  H11  C9   C10  108.97  3.000
 J6C  H12  C9   C5   110.33  3.000
 J6C  H11  C9   C5   109.93  3.000
 J6C  C10  C9   C5   113.05  3.000
 J6C  C15  C10  C9   113.47  3.000
 J6C  C9   C10  C7   123.32  3.000
 J6C  C15  C10  C7   123.21  3.000
 J6C  H16  C11  H15  106.29  3.000
 J6C  H16  C11  H14  107.75  3.000
 J6C  H15  C11  H14  107.34  3.000
 J6C  H16  C11  C2   112.84  3.000
 J6C  H15  C11  C2   110.54  3.000
 J6C  H14  C11  C2   111.78  3.000
 J6C  H19  C12  H18  107.29  3.000
 J6C  H19  C12  H17  107.12  3.000
 J6C  H18  C12  H17  107.71  3.000
 J6C  H19  C12  C3   109.54  3.000
 J6C  H18  C12  C3   112.86  3.000
 J6C  H17  C12  C3   112.06  3.000
 J6C  H22  C13  H21  107.71  3.000
 J6C  H22  C13  H20  107.47  3.000
 J6C  H21  C13  H20  107.44  3.000
 J6C  H22  C13  C3   111.41  3.000
 J6C  H21  C13  C3   110.92  3.000
 J6C  H20  C13  C3   111.69  3.000
 J6C  H24  C14  H23  103.88  3.000
 J6C  H24  C14  C17  108.32  3.000
 J6C  H23  C14  C17  108.83  3.000
 J6C  H24  C14  C7   110.43  3.000
 J6C  H23  C14  C7   109.77  3.000
 J6C  C17  C14  C7   115.01  3.000
 J6C  H26  C15  H25  103.75  3.000
 J6C  H26  C15  C16  108.84  3.000
 J6C  H25  C15  C16  110.14  3.000
 J6C  H26  C15  C10  109.29  3.000
 J6C  H25  C15  C10  108.29  3.000
 J6C  C16  C15  C10  115.85  3.000
 J6C  C18  C16  C17  124.15  3.000
 J6C  C18  C16  C15  115.72  3.000
 J6C  C17  C16  C15  120.13  3.000
 J6C  H28  C17  C16  120.14  3.000
 J6C  H28  C17  C14  115.53  3.000
 J6C  C16  C17  C14  124.32  3.000
 J6C  H30  C18  C20  107.30  3.000
 J6C  H30  C18  C19  107.41  3.000
 J6C  C20  C18  C19  110.04  3.000
 J6C  H30  C18  C16  106.86  3.000
 J6C  C20  C18  C16  110.63  3.000
 J6C  C19  C18  C16  114.27  3.000
 J6C  H33  C19  H32  107.89  3.000
 J6C  H33  C19  H31  107.93  3.000
 J6C  H32  C19  H31  107.16  3.000
 J6C  H33  C19  C18  111.69  3.000
 J6C  H32  C19  C18  111.81  3.000
 J6C  H31  C19  C18  110.17  3.000
 J6C  H36  C20  H35  107.93  3.000
 J6C  H36  C20  H34  107.37  3.000
 J6C  H35  C20  H34  107.89  3.000
 J6C  H36  C20  C18  110.78  3.000
 J6C  H35  C20  C18  110.41  3.000
 J6C  H34  C20  C18  112.30  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
 J6C  Var_01  C8   C6   C3   C1     30.61  30.0  1
 J6C  Var_02  C10  C9   C5   C1     45.05  30.0  1
 J6C  Var_03  C6   C8   C4   C2     30.32  30.0  1
 J6C  Var_04  C17  C14  C7   C2   -171.82  30.0  1
 J6C  Var_05  C15  C10  C7   C2    177.86  30.0  1
 J6C  Var_06  C4   C8   C6   C3    -63.35  30.0  1
 J6C  Var_07  C7   C10  C9   C5    -13.36  30.0  1
 J6C  Var_08  C16  C17  C14  C7     -6.85  30.0  1
 J6C  Var_09  C16  C15  C10  C7     -5.32  30.0  1
 J6C  Var_10  C17  C16  C15  C10     8.23  30.0  1
 J6C  Var_11  C15  C16  C17  C14    -2.08  30.0  1
 J6C  Var_12  C19  C18  C16  C15  -159.68  30.0  3
 J6C  Var_13  H20  C13  C3   C1     56.15  30.0  3
 J6C  Var_14  H17  C12  C3   C1    -63.66  30.0  3
 J6C  Var_15  H31  C19  C18  C16   174.44  30.0  3
 J6C  Var_16  H34  C20  C18  C16   -55.01  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
 J6C  chir_01  C1  C2  C3  C5  positiv
 J6C  chir_02  C2  C7  C4  C1  negativ

