# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:04:13 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1C(=O)N[C@](C=O)([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O
#
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
 SA6  SA6  (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde  ligand  43  20  .  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_SA6
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
 SA6  C1    C  CH3   0  -0.665   4.4863   1.8156   0.8899
 SA6  C2    C  CH2   0  -0.449   3.9339   0.4793   0.4098
 SA6  C3    C  CH1   0  -0.380   2.4084   0.4555   0.3433
 SA6  C4    C  CT    0   0.227   1.7693  -0.9422   0.3155
 SA6  C5    C  CH3   0  -0.701   1.6866  -1.6196   1.6687
 SA6  O6    O  OH1   0  -0.669   2.4746  -1.7617  -0.6052
 SA6  C7    C  C     0   0.569   1.8353   1.1074  -0.8997
 SA6  O8    O  O     0  -0.471   2.2798   2.0672  -1.5004
 SA6  N9    N  NH1   0  -0.669   0.7205   0.4252  -1.2424
 SA6  C10   C  CT    0  -0.010   0.3921  -0.6969  -0.3973
 SA6  C11   C  C1    0   0.192   0.0915  -1.9314  -1.2370
 SA6  O12   O  O     0  -0.367  -0.4039  -2.9296  -0.7839
 SA6  C13   C  CH1   0   0.054  -0.7841  -0.4089   0.5654
 SA6  O14   O  OH1   0  -0.649  -0.4908   0.6544   1.4342
 SA6  C15   C  CH1   0  -0.293  -2.1574  -0.2068  -0.1213
 SA6  C16   C  CH2   0  -0.440  -3.2658  -0.5930   0.8626
 SA6  C17   C  CH2   0  -0.450  -4.6381  -0.1392   0.3881
 SA6  C18   C  CH2   0  -0.474  -4.6853   1.3782   0.2636
 SA6  C19   C  C1    0  -0.221  -3.4717   1.9047  -0.4363
 SA6  C20   C  C1    0  -0.245  -2.3584   1.1994  -0.6268
 SA6  H1    H  HCH3  0   0.229   5.5749   1.7865   0.9441
 SA6  H1A   H  HCH3  0   0.231   4.2076   2.6280   0.2209
 SA6  H1B   H  HCH3  0   0.220   4.1118   2.0572   1.8860
 SA6  H2    H  HCH2  0   0.235   4.3626   0.2305  -0.5632
 SA6  H2A   H  HCH2  0   0.236   4.2716  -0.2996   1.0999
 SA6  H3    H  HCH1  0   0.286   2.0111   0.9973   1.2078
 SA6  H5    H  HCH3  0   0.250   1.1665  -1.0098   2.4037
 SA6  H5A   H  HCH3  0   0.250   1.1842  -2.5851   1.5968
 SA6  H5B   H  HCH3  0   0.248   2.6931  -1.8026   2.0532
 SA6  HO6   H  HOH1  0   0.463   3.2948  -2.0602  -0.1966
 SA6  HN9   H  HNH1  0   0.400   0.1775   0.6874  -2.0518
 SA6  H11   H  H     0   0.218   0.3469  -1.8433  -2.3079
 SA6  H13   H  HCH1  0   0.258  -0.8757  -1.2951   1.1995
 SA6  HO14  H  HOH1  0   0.455  -0.6296   1.4884   0.9707
 SA6  H15   H  HCH1  0   0.252  -2.2189  -0.8853  -0.9813
 SA6  H16   H  HCH2  0   0.238  -3.2501  -1.6751   1.0116
 SA6  H16A  H  HCH2  0   0.225  -3.0547  -0.1383   1.8360
 SA6  H17   H  HCH2  0   0.221  -4.8584  -0.5922  -0.5835
 SA6  H17A  H  HCH2  0   0.235  -5.4101  -0.4872   1.0772
 SA6  H18   H  HCH2  0   0.242  -5.5823   1.6947  -0.2752
 SA6  H18A  H  HCH2  0   0.238  -4.7640   1.8394   1.2550
 SA6  H19   H  H     0   0.242  -3.5218   2.9164  -0.8255
 SA6  H20   H  H     0   0.240  -1.5607   1.6656  -1.1954

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
 SA6  C1   C2    single  1.524  0.020  1.524
 SA6  C2   C3    single  1.527  0.020  1.527
 SA6  C3   C4    single  1.537  0.020  1.537
 SA6  C3   C7    single  1.516  0.020  1.516
 SA6  C4   C5    single  1.516  0.020  1.516
 SA6  C4   O6    single  1.420  0.020  1.420
 SA6  C4   C10   single  1.570  0.020  1.570
 SA6  C7   O8    double  1.216  0.020  1.216
 SA6  C7   N9    single  1.351  0.020  1.351
 SA6  N9   C10   single  1.443  0.020  1.443
 SA6  C10  C11   single  1.523  0.020  1.523
 SA6  C10  C13   single  1.547  0.020  1.547
 SA6  C11  O12   double  1.203  0.020  1.203
 SA6  C13  O14   single  1.404  0.020  1.404
 SA6  C13  C15   single  1.549  0.020  1.549
 SA6  C15  C16   single  1.532  0.020  1.532
 SA6  C15  C20   single  1.508  0.020  1.508
 SA6  C16  C17   single  1.521  0.020  1.521
 SA6  C17  C18   single  1.523  0.020  1.523
 SA6  C18  C19   single  1.497  0.020  1.497
 SA6  C19  C20   double  1.332  0.020  1.332
 SA6  C1   H1    single  0.970  0.020  1.090
 SA6  C1   H1A   single  0.970  0.020  1.090
 SA6  C1   H1B   single  0.970  0.020  1.090
 SA6  C2   H2    single  0.970  0.020  1.090
 SA6  C2   H2A   single  0.970  0.020  1.090
 SA6  C3   H3    single  0.970  0.020  1.090
 SA6  C5   H5    single  0.970  0.020  1.090
 SA6  C5   H5A   single  0.970  0.020  1.090
 SA6  C5   H5B   single  0.970  0.020  1.090
 SA6  O6   HO6   single  0.850  0.020  0.980
 SA6  N9   HN9   single  0.860  0.020  1.020
 SA6  C11  H11   single  0.930  0.020  1.080
 SA6  C13  H13   single  0.970  0.020  1.090
 SA6  O14  HO14  single  0.850  0.020  0.980
 SA6  C15  H15   single  0.970  0.020  1.090
 SA6  C16  H16   single  0.970  0.020  1.090
 SA6  C16  H16A  single  0.970  0.020  1.090
 SA6  C17  H17   single  0.970  0.020  1.090
 SA6  C17  H17A  single  0.970  0.020  1.090
 SA6  C18  H18   single  0.970  0.020  1.090
 SA6  C18  H18A  single  0.970  0.020  1.090
 SA6  C19  H19   single  0.930  0.020  1.080
 SA6  C20  H20   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
 SA6  H1B   C1   H1A  107.93  3.000
 SA6  H1B   C1   H1   107.65  3.000
 SA6  H1A   C1   H1   107.82  3.000
 SA6  H1B   C1   C2   110.94  3.000
 SA6  H1A   C1   C2   111.60  3.000
 SA6  H1    C1   C2   110.75  3.000
 SA6  H2A   C2   H2   106.18  3.000
 SA6  H2A   C2   C3   108.95  3.000
 SA6  H2    C2   C3   110.48  3.000
 SA6  H2A   C2   C1   108.28  3.000
 SA6  H2    C2   C1   109.77  3.000
 SA6  C3    C2   C1   112.93  3.000
 SA6  H3    C3   C7   107.31  3.000
 SA6  H3    C3   C4   108.27  3.000
 SA6  C7    C3   C4   102.65  3.000
 SA6  H3    C3   C2   108.68  3.000
 SA6  C7    C3   C2   113.99  3.000
 SA6  C4    C3   C2   115.48  3.000
 SA6  C10   C4   O6   103.38  3.000
 SA6  C10   C4   C5   115.30  3.000
 SA6  O6    C4   C5   110.37  3.000
 SA6  C10   C4   C3   103.34  3.000
 SA6  O6    C4   C3   109.27  3.000
 SA6  C5    C4   C3   114.39  3.000
 SA6  H5B   C5   H5A  107.41  3.000
 SA6  H5B   C5   H5   107.25  3.000
 SA6  H5A   C5   H5   108.70  3.000
 SA6  H5B   C5   C4   109.80  3.000
 SA6  H5A   C5   C4   111.22  3.000
 SA6  H5    C5   C4   112.27  3.000
 SA6  HO6   O6   C4   109.06  3.000
 SA6  N9    C7   O8   125.08  3.000
 SA6  N9    C7   C3   107.62  3.000
 SA6  O8    C7   C3   127.30  3.000
 SA6  HN9   N9   C10  123.32  3.000
 SA6  HN9   N9   C7   121.07  3.000
 SA6  C10   N9   C7   115.59  3.000
 SA6  C13   C10  C11  110.12  3.000
 SA6  C13   C10  N9   113.13  3.000
 SA6  C11   C10  N9   110.64  3.000
 SA6  C13   C10  C4   114.42  3.000
 SA6  C11   C10  C4   107.27  3.000
 SA6  N9    C10  C4   100.83  3.000
 SA6  H11   C11  O12  121.77  3.000
 SA6  H11   C11  C10  115.11  3.000
 SA6  O12   C11  C10  123.11  3.000
 SA6  H13   C13  C15  106.77  3.000
 SA6  H13   C13  O14  105.81  3.000
 SA6  C15   C13  O14  111.15  3.000
 SA6  H13   C13  C10  105.89  3.000
 SA6  C15   C13  C10  115.00  3.000
 SA6  O14   C13  C10  111.55  3.000
 SA6  HO14  O14  C13  109.12  3.000
 SA6  H15   C15  C20  107.85  3.000
 SA6  H15   C15  C16  107.88  3.000
 SA6  C20   C15  C16  110.74  3.000
 SA6  H15   C15  C13  108.46  3.000
 SA6  C20   C15  C13  112.87  3.000
 SA6  C16   C15  C13  108.91  3.000
 SA6  H16A  C16  H16  106.70  3.000
 SA6  H16A  C16  C17  109.11  3.000
 SA6  H16   C16  C17  110.55  3.000
 SA6  H16A  C16  C15  109.08  3.000
 SA6  H16   C16  C15  109.09  3.000
 SA6  C17   C16  C15  112.16  3.000
 SA6  H17A  C17  H17  106.62  3.000
 SA6  H17A  C17  C18  110.32  3.000
 SA6  H17   C17  C18  109.48  3.000
 SA6  H17A  C17  C16  110.24  3.000
 SA6  H17   C17  C16  109.57  3.000
 SA6  C18   C17  C16  110.53  3.000
 SA6  H18A  C18  H18  105.37  3.000
 SA6  H18A  C18  C19  109.46  3.000
 SA6  H18   C18  C19  109.45  3.000
 SA6  H18A  C18  C17  110.33  3.000
 SA6  H18   C18  C17  110.74  3.000
 SA6  C19   C18  C17  111.32  3.000
 SA6  H19   C19  C20  118.76  3.000
 SA6  H19   C19  C18  117.28  3.000
 SA6  C20   C19  C18  123.95  3.000
 SA6  H20   C20  C19  117.53  3.000
 SA6  H20   C20  C15  118.58  3.000
 SA6  C19   C20  C15  123.88  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
 SA6  CONST_01  C10  N9   C7   C3     0.00   0.0  0
 SA6  CONST_02  C10  N9   C7   O8   180.00   0.0  0
 SA6  CONST_03  HN9  N9   C7   C3   180.00   0.0  0
 SA6  Var_01    C18  C17  C16  C15  -61.53  30.0  1
 SA6  Var_02    C18  C19  C20  C15   -2.15  30.0  1
 SA6  Var_03    C19  C18  C17  C16   45.81  30.0  1
 SA6  Var_04    C20  C19  C18  C17  -15.42  30.0  1
 SA6  Var_05    H1   C1   C2   C3   178.80  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
 SA6  chir_01  C3   C2   C4   C7   positiv
 SA6  chir_02  C4   C3   C5   C10  negativ
 SA6  chir_03  C10  N9   C11  C4   negativ
 SA6  chir_04  C13  O14  C10  C15  positiv
 SA6  chir_05  C15  C20  C16  C13  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
 SA6  plan-1  C3   0.020
 SA6  plan-1  C7   0.020
 SA6  plan-1  O8   0.020
 SA6  plan-1  N9   0.020
 SA6  plan-1  C10  0.020
 SA6  plan-1  HN9  0.020
 SA6  plan-2  C10  0.020
 SA6  plan-2  C11  0.020
 SA6  plan-2  O12  0.020
 SA6  plan-2  H11  0.020

