# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:36:59 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (5R)-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
 07V  07V  (5R)-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_07V
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
 07V  CAG  C  CH2   0  -0.558   0.1048  -0.9401   0.4922
 07V  CAJ  C  C     0   0.375  -1.3810  -0.8453   0.2492
 07V  OAD  O  O     0  -0.411  -2.1039  -1.8206   0.3332
 07V  CAI  C  C     0  -0.009  -1.9371   0.4925  -0.0333
 07V  CAC  C  CH3   0  -0.707  -3.4250   0.6101  -0.1531
 07V  CAE  C  C1    0  -0.236  -1.1091   1.5407  -0.1465
 07V  CAF  C  CH2   0  -0.459   0.3793   1.4649  -0.0766
 07V  CAK  C  CH1   0  -0.360   0.8921   0.0535  -0.3605
 07V  CAH  C  C     0   0.203   2.3831  -0.0552  -0.1597
 07V  CAB  C  CH3   0  -0.738   2.8999  -0.0372   1.2489
 07V  CAA  C  C2    0  -0.593   3.2015  -0.1518  -1.2056
 07V  H1   H  HCH2  0   0.270   0.2639  -0.7293   1.5572
 07V  H2   H  HCH2  0   0.270   0.4318  -1.9670   0.3178
 07V  H3   H  HCH3  0   0.241  -3.9279   0.2958   0.7629
 07V  H4   H  HCH3  0   0.240  -3.7180   1.6375  -0.3631
 07V  H5   H  HCH3  0   0.241  -3.8100  -0.0183  -0.9576
 07V  H6   H  H     0   0.262  -1.5353   2.5265  -0.3065
 07V  H7   H  HCH2  0   0.263   0.8110   2.1735  -0.7872
 07V  H8   H  HCH2  0   0.255   0.7015   1.8067   0.9153
 07V  H9   H  HCH1  0   0.255   0.6802  -0.1641  -1.4129
 07V  H10  H  HCH3  0   0.246   2.6060  -0.9406   1.7880
 07V  H11  H  HCH3  0   0.248   3.9872   0.0231   1.2738
 07V  H12  H  HCH3  0   0.238   2.5018   0.8058   1.8184
 07V  H13  H  H     0   0.233   2.8251  -0.1800  -2.2212
 07V  H14  H  H     0   0.232   4.2766  -0.2049  -1.0842

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
 07V  CAA  CAH  double  1.331  0.020  1.331
 07V  CAF  CAE  single  1.492  0.020  1.492
 07V  CAF  CAK  single  1.528  0.020  1.528
 07V  CAE  CAI  double  1.341  0.020  1.341
 07V  CAH  CAK  single  1.508  0.020  1.508
 07V  CAH  CAB  single  1.501  0.020  1.501
 07V  CAK  CAG  single  1.528  0.020  1.528
 07V  CAI  CAC  single  1.497  0.020  1.497
 07V  CAI  CAJ  single  1.476  0.020  1.476
 07V  CAG  CAJ  single  1.508  0.020  1.508
 07V  CAJ  OAD  double  1.217  0.020  1.217
 07V  CAG  H1   single  0.970  0.020  1.090
 07V  CAG  H2   single  0.970  0.020  1.090
 07V  CAC  H3   single  0.970  0.020  1.090
 07V  CAC  H4   single  0.970  0.020  1.090
 07V  CAC  H5   single  0.970  0.020  1.090
 07V  CAE  H6   single  0.930  0.020  1.080
 07V  CAF  H7   single  0.970  0.020  1.090
 07V  CAF  H8   single  0.970  0.020  1.090
 07V  CAK  H9   single  0.970  0.020  1.090
 07V  CAB  H10  single  0.970  0.020  1.090
 07V  CAB  H11  single  0.970  0.020  1.090
 07V  CAB  H12  single  0.970  0.020  1.090
 07V  CAA  H13  single  0.930  0.020  1.080
 07V  CAA  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
 07V  H2   CAG  H1   106.99  3.000
 07V  H2   CAG  CAK  111.61  3.000
 07V  H1   CAG  CAK  110.00  3.000
 07V  H2   CAG  CAJ  109.18  3.000
 07V  H1   CAG  CAJ  106.69  3.000
 07V  CAK  CAG  CAJ  112.14  3.000
 07V  CAI  CAJ  OAD  121.04  3.000
 07V  OAD  CAJ  CAG  121.58  3.000
 07V  CAI  CAJ  CAG  117.32  3.000
 07V  CAE  CAI  CAC  123.06  3.000
 07V  CAC  CAI  CAJ  117.45  3.000
 07V  CAE  CAI  CAJ  119.48  3.000
 07V  H5   CAC  H4   107.84  3.000
 07V  H5   CAC  H3   106.89  3.000
 07V  H4   CAC  H3   108.04  3.000
 07V  H5   CAC  CAI  111.37  3.000
 07V  H4   CAC  CAI  110.91  3.000
 07V  H3   CAC  CAI  111.60  3.000
 07V  H6   CAE  CAF  116.40  3.000
 07V  H6   CAE  CAI  118.68  3.000
 07V  CAF  CAE  CAI  124.92  3.000
 07V  H8   CAF  H7   105.65  3.000
 07V  H8   CAF  CAK  110.92  3.000
 07V  H7   CAF  CAK  110.23  3.000
 07V  H8   CAF  CAE  108.62  3.000
 07V  H7   CAF  CAE  109.31  3.000
 07V  CAK  CAF  CAE  111.90  3.000
 07V  H9   CAK  CAH  107.74  3.000
 07V  H9   CAK  CAF  107.28  3.000
 07V  CAH  CAK  CAF  111.93  3.000
 07V  H9   CAK  CAG  107.90  3.000
 07V  CAH  CAK  CAG  112.85  3.000
 07V  CAF  CAK  CAG  108.91  3.000
 07V  CAA  CAH  CAB  121.77  3.000
 07V  CAB  CAH  CAK  117.68  3.000
 07V  CAA  CAH  CAK  120.55  3.000
 07V  H12  CAB  H11  108.00  3.000
 07V  H12  CAB  H10  106.43  3.000
 07V  H11  CAB  H10  107.64  3.000
 07V  H12  CAB  CAH  111.91  3.000
 07V  H11  CAB  CAH  111.47  3.000
 07V  H10  CAB  CAH  111.14  3.000
 07V  H14  CAA  H13  116.65  3.000
 07V  H14  CAA  CAH  121.71  3.000
 07V  H13  CAA  CAH  121.64  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
 07V  Var_01  CAE  CAI  CAJ  CAG    4.16  30.0  1
 07V  Var_02  CAF  CAE  CAI  CAJ    3.26  30.0  1
 07V  Var_03  CAK  CAF  CAE  CAI   20.47  30.0  1
 07V  Var_04  CAK  CAG  CAJ  CAI  -34.90  30.0  1
 07V  Var_05  H3   CAC  CAI  CAJ   59.58  30.0  3
 07V  Var_06  H13  CAA  CAH  CAK   -1.53   0.0  2
 07V  Var_07  H10  CAB  CAH  CAK   68.09  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
 07V  chir_01  CAK  CAF  CAH  CAG  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
 07V  plan-1  CAG  0.020
 07V  plan-1  CAJ  0.020
 07V  plan-1  OAD  0.020
 07V  plan-1  CAI  0.020
 07V  plan-2  CAK  0.020
 07V  plan-2  CAH  0.020
 07V  plan-2  CAB  0.020
 07V  plan-2  CAA  0.020
 07V  plan-2  H13  0.020
 07V  plan-2  H14  0.020

