# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:35:38 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)[C@H]1CC=C(C)C(=O)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
 0WU  0WU  (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one  ligand  25  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0WU
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
 0WU  C4   C  CH2   0  -0.456  -0.4210   1.4648  -0.0390
 0WU  C5   C  CH1   0  -0.377  -0.9345   0.0658  -0.3726
 0WU  C6   C  CH2   0  -0.546  -0.1468  -0.9668   0.4339
 0WU  C8   C  C     0   0.194  -2.4219  -0.0640  -0.1689
 0WU  C9   C  C2    0  -0.589  -3.2242  -0.3161  -1.2007
 0WU  C10  C  CH3   0  -0.736  -2.9693   0.1024   1.2277
 0WU  C3   C  C1    0  -0.238   1.0677   1.5426  -0.1010
 0WU  C1   C  C     0   0.372   1.3409  -0.8567   0.2071
 0WU  O1   O  O     0  -0.411   2.0656  -1.8326   0.2589
 0WU  C2   C  C     0  -0.008   1.8961   0.4916  -0.0229
 0WU  H1   H  HCH2  0   0.263  -0.8501   2.1975  -0.7267
 0WU  H2   H  HCH2  0   0.258  -0.7449   1.7755   0.9619
 0WU  H3   H  HCH1  0   0.254  -0.7275  -0.1133  -1.4333
 0WU  H4   H  HCH2  0   0.267  -0.3155  -0.8176   1.5078
 0WU  H5   H  HCH2  0   0.269  -0.4695  -1.9827   0.1994
 0WU  H6   H  HCH3  0   0.241   3.8844   0.2792   0.7781
 0WU  H7   H  HCH3  0   0.241   3.7740   0.0087  -0.9502
 0WU  H8   H  HCH3  0   0.240   3.6762   1.6491  -0.3137
 0WU  H9   H  H     0   0.232  -4.2971  -0.4098  -1.0799
 0WU  H10  H  H     0   0.233  -2.8363  -0.4371  -2.2049
 0WU  H11  H  HCH3  0   0.237  -2.1917   0.3046   1.9634
 0WU  H12  H  HCH3  0   0.252  -3.6806   0.9274   1.2779
 0WU  H13  H  HCH3  0   0.252  -3.4940  -0.7960   1.5548
 0WU  H14  H  H     0   0.261   1.4936   2.5340  -0.2232
 0WU  C7   C  CH3   0  -0.707   3.3845   0.6158  -0.1317

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
 0WU  C7   C2   single  1.498  0.020  1.498
 0WU  C3   C2   double  1.341  0.020  1.341
 0WU  C3   C4   single  1.492  0.020  1.492
 0WU  C2   C1   single  1.476  0.020  1.476
 0WU  C4   C5   single  1.527  0.020  1.527
 0WU  C1   O1   double  1.217  0.020  1.217
 0WU  C1   C6   single  1.509  0.020  1.509
 0WU  C9   C8   double  1.331  0.020  1.331
 0WU  C5   C6   single  1.529  0.020  1.529
 0WU  C5   C8   single  1.507  0.020  1.507
 0WU  C8   C10  single  1.509  0.020  1.509
 0WU  C4   H1   single  0.970  0.020  1.090
 0WU  C4   H2   single  0.970  0.020  1.090
 0WU  C5   H3   single  0.970  0.020  1.090
 0WU  C6   H4   single  0.970  0.020  1.090
 0WU  C6   H5   single  0.970  0.020  1.090
 0WU  C7   H6   single  0.970  0.020  1.090
 0WU  C7   H7   single  0.970  0.020  1.090
 0WU  C7   H8   single  0.970  0.020  1.090
 0WU  C9   H9   single  0.930  0.020  1.080
 0WU  C9   H10  single  0.930  0.020  1.080
 0WU  C10  H11  single  0.970  0.020  1.090
 0WU  C10  H12  single  0.970  0.020  1.090
 0WU  C10  H13  single  0.970  0.020  1.090
 0WU  C3   H14  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
 0WU  H2   C4   H1   105.57  3.000
 0WU  H2   C4   C3   108.52  3.000
 0WU  H1   C4   C3   109.31  3.000
 0WU  H2   C4   C5   111.07  3.000
 0WU  H1   C4   C5   110.17  3.000
 0WU  C3   C4   C5   111.97  3.000
 0WU  H3   C5   C8   107.65  3.000
 0WU  H3   C5   C6   107.64  3.000
 0WU  C8   C5   C6   112.28  3.000
 0WU  H3   C5   C4   107.32  3.000
 0WU  C8   C5   C4   112.41  3.000
 0WU  C6   C5   C4   109.29  3.000
 0WU  H5   C6   H4   106.94  3.000
 0WU  H5   C6   C1   109.09  3.000
 0WU  H4   C6   C1   106.79  3.000
 0WU  H5   C6   C5   111.28  3.000
 0WU  H4   C6   C5   110.20  3.000
 0WU  C1   C6   C5   112.30  3.000
 0WU  C10  C8   C9   121.30  3.000
 0WU  C10  C8   C5   118.27  3.000
 0WU  C9   C8   C5   120.43  3.000
 0WU  H10  C9   H9   116.63  3.000
 0WU  H10  C9   C8   121.59  3.000
 0WU  H9   C9   C8   121.78  3.000
 0WU  H13  C10  H12  107.20  3.000
 0WU  H13  C10  H11  107.08  3.000
 0WU  H12  C10  H11  107.10  3.000
 0WU  H13  C10  C8   111.18  3.000
 0WU  H12  C10  C8   111.26  3.000
 0WU  H11  C10  C8   112.73  3.000
 0WU  H14  C3   C2   118.68  3.000
 0WU  H14  C3   C4   116.34  3.000
 0WU  C2   C3   C4   124.98  3.000
 0WU  C2   C1   O1   121.01  3.000
 0WU  O1   C1   C6   121.49  3.000
 0WU  C2   C1   C6   117.45  3.000
 0WU  C1   C2   C3   119.52  3.000
 0WU  C1   C2   C7   117.45  3.000
 0WU  C3   C2   C7   123.02  3.000
 0WU  H8   C7   H7   107.88  3.000
 0WU  H8   C7   H6   108.02  3.000
 0WU  H7   C7   H6   106.87  3.000
 0WU  H8   C7   C2   110.92  3.000
 0WU  H7   C7   C2   111.30  3.000
 0WU  H6   C7   C2   111.66  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
 0WU  Var_01  C1   C2   C3  C4    -3.15  30.0  1
 0WU  Var_02  C2   C3   C4  C5   -20.38  30.0  1
 0WU  Var_03  C2   C1   C6  C5    34.07  30.0  1
 0WU  Var_04  C3   C2   C1  C6    -3.91  30.0  1
 0WU  Var_05  H6   C7   C2  C3   118.55  30.0  3
 0WU  Var_06  H9   C9   C8  C5  -179.75   0.0  2
 0WU  Var_07  H11  C10  C8  C5    -0.12  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
 0WU  chir_01  C5  C4  C6  C8  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
 0WU  plan-1  C6   0.020
 0WU  plan-1  C1   0.020
 0WU  plan-1  O1   0.020
 0WU  plan-1  C2   0.020
 0WU  plan-2  C5   0.020
 0WU  plan-2  C8   0.020
 0WU  plan-2  C9   0.020
 0WU  plan-2  C10  0.020
 0WU  plan-2  H9   0.020
 0WU  plan-2  H10  0.020

