# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:46:12 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: cyclohex-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCC=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
 A2Q  A2Q  'cyclohex-2-en-1-one      '  ligand  15  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A2Q
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
 A2Q  C1    C  C     0   0.389  -1.0434   0.0180  -0.0761
 A2Q  C2    C  CH2   0  -0.563  -0.2580  -1.2518  -0.2894
 A2Q  C3    C  CH2   0  -0.461   1.1125  -1.1975   0.3750
 A2Q  C4    C  CH2   0  -0.486   1.8980   0.0192  -0.0933
 A2Q  C5    C  C1    0  -0.179   1.0723   1.2609  -0.0462
 A2Q  C6    C  C1    0  -0.345  -0.2652   1.2616  -0.0063
 A2Q  O1    O  O     0  -0.431  -2.2594   0.0272  -0.0124
 A2Q  H21C  H  HCH2  0   0.266  -0.8424  -2.1035   0.0611
 A2Q  H22C  H  HCH2  0   0.265  -0.1369  -1.3756  -1.3728
 A2Q  H6    H  H     0   0.263  -0.8183   2.1921   0.0510
 A2Q  H31C  H  HCH2  0   0.237   0.9873  -1.1470   1.4599
 A2Q  H32C  H  HCH2  0   0.251   1.6658  -2.1129   0.1634
 A2Q  H41C  H  HCH2  0   0.262   2.7978   0.1585   0.5095
 A2Q  H42C  H  HCH2  0   0.259   2.2518  -0.1219  -1.1221
 A2Q  H5    H  H     0   0.272   1.5988   2.2093  -0.0476

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
 A2Q  C1  C2    single  1.508  0.020  1.508
 A2Q  C1  C6    single  1.469  0.020  1.469
 A2Q  C1  O1    double  1.218  0.020  1.218
 A2Q  C2  C3    single  1.524  0.020  1.524
 A2Q  C3  C4    single  1.522  0.020  1.522
 A2Q  C4  C5    single  1.492  0.020  1.492
 A2Q  C5  C6    double  1.338  0.020  1.338
 A2Q  C2  H21C  single  0.970  0.020  1.090
 A2Q  C2  H22C  single  0.970  0.020  1.090
 A2Q  C6  H6    single  0.930  0.020  1.080
 A2Q  C3  H31C  single  0.970  0.020  1.090
 A2Q  C3  H32C  single  0.970  0.020  1.090
 A2Q  C4  H41C  single  0.970  0.020  1.090
 A2Q  C4  H42C  single  0.970  0.020  1.090
 A2Q  C5  H5    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
 A2Q  O1    C1  C6    121.35  3.000
 A2Q  O1    C1  C2    122.26  3.000
 A2Q  C6    C1  C2    116.34  3.000
 A2Q  H22C  C2  H21C  106.76  3.000
 A2Q  H22C  C2  C3    109.59  3.000
 A2Q  H21C  C2  C3    111.69  3.000
 A2Q  H22C  C2  C1    106.98  3.000
 A2Q  H21C  C2  C1    109.44  3.000
 A2Q  C3    C2  C1    112.13  3.000
 A2Q  H32C  C3  H31C  106.83  3.000
 A2Q  H32C  C3  C4    110.46  3.000
 A2Q  H31C  C3  C4    109.11  3.000
 A2Q  H32C  C3  C2    109.99  3.000
 A2Q  H31C  C3  C2    109.35  3.000
 A2Q  C4    C3  C2    111.00  3.000
 A2Q  H42C  C4  H41C  105.56  3.000
 A2Q  H42C  C4  C5    108.37  3.000
 A2Q  H41C  C4  C5    109.42  3.000
 A2Q  H42C  C4  C3    110.62  3.000
 A2Q  H41C  C4  C3    110.94  3.000
 A2Q  C5    C4  C3    111.72  3.000
 A2Q  H5    C5  C6    118.99  3.000
 A2Q  H5    C5  C4    117.32  3.000
 A2Q  C6    C5  C4    123.68  3.000
 A2Q  H6    C6  C5    120.80  3.000
 A2Q  H6    C6  C1    117.32  3.000
 A2Q  C5    C6  C1    121.85  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
 A2Q  Var_01  C4  C3  C2  C1  -55.02  30.0  1
 A2Q  Var_02  C4  C5  C6  C1   -3.24  30.0  1
 A2Q  Var_03  C5  C6  C1  C2   -4.01  30.0  1
 A2Q  Var_04  C5  C4  C3  C2   47.41  30.0  1
 A2Q  Var_05  C6  C1  C2  C3   33.22  30.0  1
 A2Q  Var_06  C6  C5  C4  C3  -19.26  30.0  1

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
 A2Q  plan-1  C1  0.020
 A2Q  plan-1  C2  0.020
 A2Q  plan-1  C6  0.020
 A2Q  plan-1  O1  0.020

