# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 01:07:15 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (3R)-3-{(1S)-2-[(1R,3S,4aS,7S,8aS)-7-chloro-3-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]-1-hydroxyethyl}pyrrolidine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)C[C@H](Cl)C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12
#
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
 7AL  7AL  (3R)-3-{(1S)-2-[(1R,3S,4aS,7S,8aS)-7-chloro-3-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]-1-hydroxyethyl}pyrrolidine-2,5-dione  ligand  56  26  .  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_7AL
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
 7AL  O1   O   OH1   0  -0.653  -1.8215  -1.2462   2.2185
 7AL  O2   O   O     0  -0.419  -3.0390   0.3846  -1.7171
 7AL  O4   O   OH1   0  -0.665   3.3957  -3.6165   0.9506
 7AL  C11  C   CH3   0  -0.658   4.2227   1.0265  -1.5292
 7AL  C12  C   CH3   0  -0.653   4.6341   1.4252   0.8762
 7AL  C1   C   CH1   0  -0.297   1.3810   2.2916  -0.9419
 7AL  C2   C   CH2   0  -0.373   2.6601   2.4594  -0.1563
 7AL  C3   C   CT    0  -0.098   3.5361   1.1934  -0.1700
 7AL  C4   C   CH1   0  -0.175   2.6665  -0.0185   0.2568
 7AL  C5   C   CT    0  -0.064   1.3058  -0.1864  -0.4756
 7AL  C6   C   CH2   0  -0.402   0.5444   1.1465  -0.4106
 7AL  C7   C   CH2   0  -0.467   3.4423  -1.3349   0.3021
 7AL  C8   C   CH1   0   0.037   2.6242  -2.4423   0.9587
 7AL  C9   C   C     0   0.143   1.2926  -2.5595   0.2581
 7AL  C10  C   CH1   0  -0.264   0.5101  -1.2700   0.3308
 7AL  C13  C   CH3   0  -0.682   1.4268  -0.6309  -1.9393
 7AL  C14  C   CH2   0  -0.506  -0.9735  -1.3894  -0.0474
 7AL  C15  C   CH1   0   0.056  -1.9196  -0.6885   0.9259
 7AL  C16  C   CR15  0  -0.465  -3.3775  -0.7411   0.4413
 7AL  CL1  CL  CL    0  -0.171   0.4113   3.8286  -0.8328
 7AL  C17  C   CR5   0   0.599  -3.6865   0.1924  -0.7162
 7AL  N1   N   NR15  0  -0.677  -4.8881   0.7999  -0.4484
 7AL  C18  C   CR5   0   0.548  -5.4160   0.5014   0.7848
 7AL  C19  C   CH2   0  -0.580  -4.4088  -0.3565   1.5032
 7AL  O3   O   O     0  -0.428  -6.4802   0.8977   1.1924
 7AL  C20  C   C2    0  -0.625   0.9253  -3.6591  -0.3924
 7AL  H1   H   HOH1  0   0.445  -1.9746  -2.1957   2.1553
 7AL  H2   H   HOH1  0   0.451   2.9281  -4.2896   1.4559
 7AL  H3   H   HCH3  0   0.233   4.8344   0.1235  -1.5552
 7AL  H4   H   HCH3  0   0.230   3.5316   0.9768  -2.3684
 7AL  H5   H   HCH3  0   0.229   4.8923   1.8702  -1.7109
 7AL  H6   H   HCH3  0   0.231   5.1474   2.3686   0.6793
 7AL  H7   H   HCH3  0   0.226   4.2158   1.4806   1.8835
 7AL  H8   H   HCH3  0   0.232   5.3916   0.6410   0.8697
 7AL  H9   H   HCH1  0   0.283   1.5804   2.1791  -2.0072
 7AL  H10  H   HCH2  0   0.245   3.2349   3.3040  -0.5446
 7AL  H11  H   HCH2  0   0.234   2.3983   2.6976   0.8802
 7AL  H12  H   HCH1  0   0.217   2.3883   0.2101   1.2969
 7AL  H13  H   HCH2  0   0.237   0.2782   1.3693   0.6277
 7AL  H14  H   HCH2  0   0.252  -0.3871   1.0777  -0.9773
 7AL  H15  H   HCH2  0   0.232   3.7272  -1.6610  -0.7013
 7AL  H16  H   HCH2  0   0.249   4.3692  -1.2092   0.8652
 7AL  H17  H   HCH1  0   0.206   2.4162  -2.1309   1.9960
 7AL  H18  H   HCH1  0   0.245   0.5579  -0.9505   1.3807
 7AL  H19  H   HCH3  0   0.241   2.1840  -1.3982  -2.0883
 7AL  H20  H   HCH3  0   0.240   0.4839  -1.0488  -2.2947
 7AL  H21  H   HCH3  0   0.234   1.6670   0.1929  -2.6085
 7AL  H22  H   HCH2  0   0.260  -1.1559  -1.0252  -1.0580
 7AL  H23  H   HCH2  0   0.239  -1.2776  -2.4405  -0.0657
 7AL  H24  H   HCH1  0   0.247  -1.6391   0.3613   1.0502
 7AL  H25  H   HCR5  0   0.313  -3.5920  -1.7548   0.0786
 7AL  H26  H   HNR5  0   0.423  -5.3382   1.4282  -1.1021
 7AL  H27  H   HCH2  0   0.299  -4.8938  -1.2096   1.9739
 7AL  H28  H   HCH2  0   0.303  -3.9697   0.2464   2.3021
 7AL  H29  H   H     0   0.233   1.5640  -4.5314  -0.4416
 7AL  H30  H   H     0   0.233  -0.0164  -3.7358  -0.9189

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
 7AL  C11  C3   single  1.532  0.020  1.532
 7AL  C12  C3   single  1.534  0.020  1.534
 7AL  C3   C2   single  1.540  0.020  1.540
 7AL  C3   C4   single  1.551  0.020  1.551
 7AL  C7   C4   single  1.529  0.020  1.529
 7AL  C7   C8   single  1.525  0.020  1.525
 7AL  O4   C8   single  1.405  0.020  1.405
 7AL  C2   C1   single  1.510  0.020  1.510
 7AL  C4   C5   single  1.554  0.020  1.554
 7AL  C13  C5   single  1.535  0.020  1.535
 7AL  C8   C9   single  1.509  0.020  1.509
 7AL  C1   C6   single  1.514  0.020  1.514
 7AL  C1   CL1  single  1.821  0.020  1.821
 7AL  C5   C6   single  1.536  0.020  1.536
 7AL  C5   C10  single  1.568  0.020  1.568
 7AL  C9   C20  double  1.329  0.020  1.329
 7AL  C9   C10  single  1.510  0.020  1.510
 7AL  C10  C14  single  1.536  0.020  1.536
 7AL  C14  C15  single  1.528  0.020  1.528
 7AL  C15  O1   single  1.411  0.020  1.411
 7AL  C15  C16  single  1.537  0.020  1.537
 7AL  C16  C19  single  1.529  0.020  1.529
 7AL  C16  C17  single  1.519  0.020  1.519
 7AL  C19  C18  single  1.506  0.020  1.506
 7AL  O2   C17  double  1.207  0.020  1.207
 7AL  C17  N1   single  1.373  0.020  1.373
 7AL  C18  N1   single  1.374  0.020  1.374
 7AL  C18  O3   double  1.206  0.020  1.206
 7AL  O1   H1   single  0.850  0.020  0.980
 7AL  O4   H2   single  0.850  0.020  0.980
 7AL  C11  H3   single  0.970  0.020  1.090
 7AL  C11  H4   single  0.970  0.020  1.090
 7AL  C11  H5   single  0.970  0.020  1.090
 7AL  C12  H6   single  0.970  0.020  1.090
 7AL  C12  H7   single  0.970  0.020  1.090
 7AL  C12  H8   single  0.970  0.020  1.090
 7AL  C1   H9   single  0.970  0.020  1.090
 7AL  C2   H10  single  0.970  0.020  1.090
 7AL  C2   H11  single  0.970  0.020  1.090
 7AL  C4   H12  single  0.970  0.020  1.090
 7AL  C6   H13  single  0.970  0.020  1.090
 7AL  C6   H14  single  0.970  0.020  1.090
 7AL  C7   H15  single  0.970  0.020  1.090
 7AL  C7   H16  single  0.970  0.020  1.090
 7AL  C8   H17  single  0.970  0.020  1.090
 7AL  C10  H18  single  0.970  0.020  1.090
 7AL  C13  H19  single  0.970  0.020  1.090
 7AL  C13  H20  single  0.970  0.020  1.090
 7AL  C13  H21  single  0.970  0.020  1.090
 7AL  C14  H22  single  0.970  0.020  1.090
 7AL  C14  H23  single  0.970  0.020  1.090
 7AL  C15  H24  single  0.970  0.020  1.090
 7AL  C16  H25  single  0.970  0.020  1.090
 7AL  N1   H26  single  0.860  0.020  1.020
 7AL  C19  H27  single  0.970  0.020  1.090
 7AL  C19  H28  single  0.970  0.020  1.090
 7AL  C20  H29  single  0.930  0.020  1.080
 7AL  C20  H30  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
 7AL  H1   O1   C15  108.56  3.000
 7AL  H2   O4   C8   108.33  3.000
 7AL  H5   C11  H4   107.24  3.000
 7AL  H5   C11  H3   106.95  3.000
 7AL  H4   C11  H3   107.45  3.000
 7AL  H5   C11  C3   109.77  3.000
 7AL  H4   C11  C3   113.86  3.000
 7AL  H3   C11  C3   111.26  3.000
 7AL  H8   C12  H7   107.94  3.000
 7AL  H8   C12  H6   107.08  3.000
 7AL  H7   C12  H6   107.61  3.000
 7AL  H8   C12  C3   112.61  3.000
 7AL  H7   C12  C3   111.25  3.000
 7AL  H6   C12  C3   110.12  3.000
 7AL  H9   C1   CL1  104.08  3.000
 7AL  H9   C1   C6   111.47  3.000
 7AL  CL1  C1   C6   108.85  3.000
 7AL  H9   C1   C2   111.41  3.000
 7AL  CL1  C1   C2   109.03  3.000
 7AL  C6   C1   C2   111.68  3.000
 7AL  H11  C2   H10  107.09  3.000
 7AL  H11  C2   C3   108.86  3.000
 7AL  H10  C2   C3   109.46  3.000
 7AL  H11  C2   C1   108.29  3.000
 7AL  H10  C2   C1   110.27  3.000
 7AL  C3   C2   C1   112.70  3.000
 7AL  C4   C3   C2   108.72  3.000
 7AL  C4   C3   C12  109.36  3.000
 7AL  C2   C3   C12  106.07  3.000
 7AL  C4   C3   C11  114.22  3.000
 7AL  C2   C3   C11  110.64  3.000
 7AL  C12  C3   C11  107.50  3.000
 7AL  H12  C4   C7   106.21  3.000
 7AL  H12  C4   C5   104.27  3.000
 7AL  C7   C4   C5   111.42  3.000
 7AL  H12  C4   C3   103.85  3.000
 7AL  C5   C4   C3   116.45  3.000
 7AL  C7   C4   C3   113.35  3.000
 7AL  C13  C5   C10  109.30  3.000
 7AL  C10  C5   C6   109.05  3.000
 7AL  C13  C5   C6   109.31  3.000
 7AL  C10  C5   C4   106.05  3.000
 7AL  C6   C5   C4   108.67  3.000
 7AL  C13  C5   C4   114.31  3.000
 7AL  H14  C6   H13  107.30  3.000
 7AL  H14  C6   C5   110.24  3.000
 7AL  H13  C6   C5   109.71  3.000
 7AL  H14  C6   C1   109.68  3.000
 7AL  H13  C6   C1   108.25  3.000
 7AL  C5   C6   C1   111.55  3.000
 7AL  H16  C7   H15  106.65  3.000
 7AL  H16  C7   C8   108.48  3.000
 7AL  H15  C7   C8   108.57  3.000
 7AL  H16  C7   C4   110.30  3.000
 7AL  H15  C7   C4   111.23  3.000
 7AL  C8   C7   C4   111.45  3.000
 7AL  H17  C8   C9   106.98  3.000
 7AL  H17  C8   C7   107.52  3.000
 7AL  C9   C8   C7   109.25  3.000
 7AL  H17  C8   O4   110.18  3.000
 7AL  C9   C8   O4   114.64  3.000
 7AL  C7   C8   O4   108.04  3.000
 7AL  C20  C9   C10  125.92  3.000
 7AL  C10  C9   C8   111.63  3.000
 7AL  C20  C9   C8   122.35  3.000
 7AL  H18  C10  C14  107.46  3.000
 7AL  H18  C10  C9   105.77  3.000
 7AL  C14  C10  C9   114.98  3.000
 7AL  H18  C10  C5   105.58  3.000
 7AL  C14  C10  C5   114.67  3.000
 7AL  C9   C10  C5   107.61  3.000
 7AL  H21  C13  H20  106.29  3.000
 7AL  H21  C13  H19  107.22  3.000
 7AL  H20  C13  H19  106.66  3.000
 7AL  H21  C13  C5   112.62  3.000
 7AL  H20  C13  C5   110.70  3.000
 7AL  H19  C13  C5   112.94  3.000
 7AL  H23  C14  H22  105.01  3.000
 7AL  H23  C14  C15  106.22  3.000
 7AL  H22  C14  C15  109.51  3.000
 7AL  H23  C14  C10  110.32  3.000
 7AL  H22  C14  C10  111.36  3.000
 7AL  C15  C14  C10  113.94  3.000
 7AL  H24  C15  C16  108.17  3.000
 7AL  H24  C15  C14  110.73  3.000
 7AL  C16  C15  C14  111.77  3.000
 7AL  H24  C15  O1   104.91  3.000
 7AL  C16  C15  O1   109.95  3.000
 7AL  C14  C15  O1   111.05  3.000
 7AL  H25  C16  C19  109.26  3.000
 7AL  H25  C16  C17  106.02  3.000
 7AL  C19  C16  C17  103.73  3.000
 7AL  H25  C16  C15  108.72  3.000
 7AL  C17  C16  C15  114.34  3.000
 7AL  C19  C16  C15  114.34  3.000
 7AL  N1   C17  C16  107.54  3.000
 7AL  N1   C17  O2   124.10  3.000
 7AL  C16  C17  O2   128.35  3.000
 7AL  H26  N1   C18  122.92  3.000
 7AL  H26  N1   C17  122.54  3.000
 7AL  C18  N1   C17  114.53  3.000
 7AL  O3   C18  C19  128.03  3.000
 7AL  O3   C18  N1   124.80  3.000
 7AL  C19  C18  N1   107.15  3.000
 7AL  H28  C19  H27  107.17  3.000
 7AL  H28  C19  C18  107.65  3.000
 7AL  H27  C19  C18  110.79  3.000
 7AL  H28  C19  C16  112.04  3.000
 7AL  H27  C19  C16  113.81  3.000
 7AL  C18  C19  C16  105.26  3.000
 7AL  H30  C20  H29  115.75  3.000
 7AL  H30  C20  C9   122.51  3.000
 7AL  H29  C20  C9   121.73  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
 7AL  CONST_01  C18  N1   C17  C16     0.00   0.0  0
 7AL  CONST_02  C18  N1   C17  O2    180.00   0.0  0
 7AL  CONST_03  H26  N1   C17  C16   180.00   0.0  0
 7AL  Var_01    C4   C3   C2   C1    -51.64  30.0  1
 7AL  Var_02    N1   C18  C19  C16   -10.94  30.0  1
 7AL  Var_03    C19  C18  N1   C17     4.02  30.0  1
 7AL  Var_04    H3   C11  C3   C2   -179.13  30.0  3
 7AL  Var_05    H6   C12  C3   C2    -53.50  30.0  3
 7AL  Var_06    H29  C20  C9   C8      0.65  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
 7AL  chir_01  C1   C2   C6   CL1  negativ
 7AL  chir_02  C4   C5   C7   C3   negativ
 7AL  chir_03  C5   C6   C10  C4   positiv
 7AL  chir_04  C8   O4   C7   C9   negativ
 7AL  chir_05  C10  C14  C9   C5   negativ
 7AL  chir_06  C15  O1   C14  C16  negativ
 7AL  chir_07  C16  C15  C19  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
 7AL  plan-1  N1   0.020
 7AL  plan-1  C18  0.020
 7AL  plan-1  C19  0.020
 7AL  plan-1  O3   0.020
 7AL  plan-2  O2   0.020
 7AL  plan-2  C16  0.020
 7AL  plan-2  C17  0.020
 7AL  plan-2  N1   0.020
 7AL  plan-2  C18  0.020
 7AL  plan-2  H26  0.020

