# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:25:40 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-methylhept-5-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(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
 0VT  0VT  '6-methylhept-5-en-2-one  '  ligand  23  9  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0VT
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
 0VT  C4   C  CH2   0  -0.488  -0.0630   0.1870   0.7277
 0VT  C5   C  CH2   0  -0.556  -1.1061  -0.5364  -0.1173
 0VT  C6   C  C     0   0.397  -2.5118  -0.0101   0.0131
 0VT  C7   C  CH3   0  -0.720   2.4877   1.3649  -0.6253
 0VT  C8   C  CH3   0  -0.769  -3.5677  -0.7900  -0.7225
 0VT  C1   C  CH3   0  -0.704   3.6437  -0.7929  -0.0235
 0VT  C2   C  C     0   0.082   2.3801   0.0166   0.0226
 0VT  C3   C  C1    0  -0.259   1.2780  -0.4678   0.6006
 0VT  O9   O  O     0  -0.409  -2.7779   0.9686   0.6752
 0VT  H42  H  HCH2  0   0.240  -0.0245   1.2389   0.4438
 0VT  H41  H  HCH2  0   0.238  -0.3723   0.1617   1.7768
 0VT  H51  H  HCH2  0   0.272  -0.8365  -0.4889  -1.1785
 0VT  H52  H  HCH2  0   0.265  -1.1241  -1.6073   0.1148
 0VT  H73  H  HCH3  0   0.235   2.7896   1.2619  -1.6707
 0VT  H72  H  HCH3  0   0.240   1.5624   1.9367  -0.6044
 0VT  H71  H  HCH3  0   0.234   3.2620   1.9646  -0.1397
 0VT  H83  H  HCH3  0   0.270  -3.7783  -1.7096  -0.1709
 0VT  H82  H  HCH3  0   0.259  -4.4927  -0.2247  -0.8155
 0VT  H81  H  HCH3  0   0.256  -3.2204  -1.0911  -1.7110
 0VT  H11  H  HCH3  0   0.231   4.4613  -0.2732   0.4828
 0VT  H13  H  HCH3  0   0.235   3.5230  -1.7693   0.4455
 0VT  H12  H  HCH3  0   0.230   3.9700  -0.9505  -1.0548
 0VT  H31  H  H     0   0.223   1.3358  -1.4693   1.0231

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
 0VT  C1  C2   single  1.501  0.020  1.501
 0VT  C7  C2   single  1.500  0.020  1.500
 0VT  C2  C3   double  1.335  0.020  1.335
 0VT  C3  C4   single  1.498  0.020  1.498
 0VT  C4  C5   single  1.525  0.020  1.525
 0VT  C5  C6   single  1.507  0.020  1.507
 0VT  C8  C6   single  1.505  0.020  1.505
 0VT  C6  O9   double  1.211  0.020  1.211
 0VT  C4  H42  single  0.970  0.020  1.090
 0VT  C4  H41  single  0.970  0.020  1.090
 0VT  C5  H51  single  0.970  0.020  1.090
 0VT  C5  H52  single  0.970  0.020  1.090
 0VT  C7  H73  single  0.970  0.020  1.090
 0VT  C7  H72  single  0.970  0.020  1.090
 0VT  C7  H71  single  0.970  0.020  1.090
 0VT  C8  H83  single  0.970  0.020  1.090
 0VT  C8  H82  single  0.970  0.020  1.090
 0VT  C8  H81  single  0.970  0.020  1.090
 0VT  C1  H11  single  0.970  0.020  1.090
 0VT  C1  H13  single  0.970  0.020  1.090
 0VT  C1  H12  single  0.970  0.020  1.090
 0VT  C3  H31  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
 0VT  H41  C4  H42  106.38  3.000
 0VT  H41  C4  C3   108.93  3.000
 0VT  H42  C4  C3   111.60  3.000
 0VT  H41  C4  C5   109.08  3.000
 0VT  H42  C4  C5   109.73  3.000
 0VT  C3   C4  C5   110.98  3.000
 0VT  H52  C5  H51  104.57  3.000
 0VT  H52  C5  C6   107.92  3.000
 0VT  H51  C5  C6   107.34  3.000
 0VT  H52  C5  C4   110.95  3.000
 0VT  H51  C5  C4   110.34  3.000
 0VT  C6   C5  C4   115.12  3.000
 0VT  O9   C6  C8   122.13  3.000
 0VT  O9   C6  C5   122.32  3.000
 0VT  C8   C6  C5   115.55  3.000
 0VT  H71  C7  H72  107.80  3.000
 0VT  H71  C7  H73  106.32  3.000
 0VT  H72  C7  H73  107.62  3.000
 0VT  H71  C7  C2   110.61  3.000
 0VT  H72  C7  C2   113.78  3.000
 0VT  H73  C7  C2   110.38  3.000
 0VT  H81  C8  H82  109.68  3.000
 0VT  H81  C8  H83  106.66  3.000
 0VT  H82  C8  H83  108.45  3.000
 0VT  H81  C8  C6   111.28  3.000
 0VT  H82  C8  C6   111.65  3.000
 0VT  H83  C8  C6   108.95  3.000
 0VT  H12  C1  H13  108.05  3.000
 0VT  H12  C1  H11  106.40  3.000
 0VT  H13  C1  H11  108.03  3.000
 0VT  H12  C1  C2   110.97  3.000
 0VT  H13  C1  C2   112.12  3.000
 0VT  H11  C1  C2   111.03  3.000
 0VT  C3   C2  C1   120.82  3.000
 0VT  C3   C2  C7   124.91  3.000
 0VT  C1   C2  C7   114.27  3.000
 0VT  H31  C3  C2   117.25  3.000
 0VT  H31  C3  C4   114.63  3.000
 0VT  C2   C3  C4   128.10  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
 0VT  Var_01  C1   C2  C3  C4  -179.40   0.0  2
 0VT  Var_02  C8   C6  C5  C4  -174.91  30.0  3
 0VT  Var_03  C2   C3  C4  C5   112.05  30.0  1
 0VT  Var_04  C3   C4  C5  C6   176.10  30.0  1
 0VT  Var_05  H83  C8  C6  C5    75.72  30.0  3
 0VT  Var_06  H11  C1  C2  C7    59.76  30.0  3
 0VT  Var_07  H73  C7  C2  C1    57.76  30.0  3

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
 0VT  plan-1  C5   0.020
 0VT  plan-1  C6   0.020
 0VT  plan-1  C8   0.020
 0VT  plan-1  O9   0.020
 0VT  plan-2  C4   0.020
 0VT  plan-2  C7   0.020
 0VT  plan-2  C1   0.020
 0VT  plan-2  C2   0.020
 0VT  plan-2  C3   0.020
 0VT  plan-2  H31  0.020

