# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:30 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: heptan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(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
 HTX  HTX  'heptan-2-one             '  ligand  22  8  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HTX
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
 HTX  C1    C  CH3   0  -0.767   3.4477  -0.8109   0.0220
 HTX  C2    C  C     0   0.392   2.2573   0.1102   0.0436
 HTX  O2    O  O     0  -0.409   2.3761   1.3153   0.0697
 HTX  C3    C  CH2   0  -0.556   0.9108  -0.5673   0.0307
 HTX  C5    C  CH2   0  -0.415  -0.2908   0.3634   0.0437
 HTX  C11   C  CH2   0  -0.408  -1.6048  -0.4088   0.0299
 HTX  C12   C  CH2   0  -0.420  -2.8319   0.4947   0.0413
 HTX  C13   C  CH3   0  -0.662  -4.1364  -0.2901   0.0248
 HTX  H1    H  HCH3  0   0.257   4.3845  -0.2579   0.0369
 HTX  H1A   H  HCH3  0   0.262   3.4145  -1.4851   0.8796
 HTX  H1B   H  HCH3  0   0.262   3.4172  -1.4396  -0.8698
 HTX  H3    H  HCH2  0   0.261   0.8789  -1.2241  -0.8468
 HTX  H3A   H  HCH2  0   0.262   0.8766  -1.2511   0.8873
 HTX  H5    H  HCH2  0   0.220  -0.2554   1.0048   0.9288
 HTX  H5A   H  HCH2  0   0.220  -0.2530   1.0312  -0.8218
 HTX  H11   H  HCH2  0   0.210  -1.6401  -1.0542  -0.8551
 HTX  H11A  H  HCH2  0   0.210  -1.6435  -1.0807   0.8948
 HTX  H12   H  HCH2  0   0.212  -2.7998   1.1378   0.9263
 HTX  H12A  H  HCH2  0   0.212  -2.7948   1.1654  -0.8226
 HTX  H13   H  HCH3  0   0.226  -5.0051   0.3690   0.0329
 HTX  H13A  H  HCH3  0   0.216  -4.2057  -0.9174  -0.8663
 HTX  H13B  H  HCH3  0   0.216  -4.2115  -0.9462   0.8944

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
 HTX  C1   C2    single  1.505  0.020  1.505
 HTX  C2   O2    double  1.211  0.020  1.211
 HTX  C2   C3    single  1.507  0.020  1.507
 HTX  C3   C5    single  1.520  0.020  1.520
 HTX  C5   C11   single  1.524  0.020  1.524
 HTX  C11  C12   single  1.524  0.020  1.524
 HTX  C12  C13   single  1.523  0.020  1.523
 HTX  C1   H1    single  0.970  0.020  1.090
 HTX  C1   H1A   single  0.970  0.020  1.090
 HTX  C1   H1B   single  0.970  0.020  1.090
 HTX  C3   H3    single  0.970  0.020  1.090
 HTX  C3   H3A   single  0.970  0.020  1.090
 HTX  C5   H5    single  0.970  0.020  1.090
 HTX  C5   H5A   single  0.970  0.020  1.090
 HTX  C11  H11   single  0.970  0.020  1.090
 HTX  C11  H11A  single  0.970  0.020  1.090
 HTX  C12  H12   single  0.970  0.020  1.090
 HTX  C12  H12A  single  0.970  0.020  1.090
 HTX  C13  H13   single  0.970  0.020  1.090
 HTX  C13  H13A  single  0.970  0.020  1.090
 HTX  C13  H13B  single  0.970  0.020  1.090

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
 HTX  H1B   C1   H1A   106.58  3.000
 HTX  H1B   C1   H1    109.15  3.000
 HTX  H1A   C1   H1    109.24  3.000
 HTX  H1B   C1   C2    110.00  3.000
 HTX  H1A   C1   C2    110.04  3.000
 HTX  H1    C1   C2    111.69  3.000
 HTX  C3    C2   O2    122.34  3.000
 HTX  C3    C2   C1    115.55  3.000
 HTX  O2    C2   C1    122.11  3.000
 HTX  H3A   C3   H3    104.52  3.000
 HTX  H3A   C3   C5    110.52  3.000
 HTX  H3    C3   C5    110.53  3.000
 HTX  H3A   C3   C2    107.54  3.000
 HTX  H3    C3   C2    107.58  3.000
 HTX  C5    C3   C2    115.52  3.000
 HTX  H5A   C5   H5    106.33  3.000
 HTX  H5A   C5   C11   109.39  3.000
 HTX  H5    C5   C11   109.41  3.000
 HTX  H5A   C5   C3    109.86  3.000
 HTX  H5    C5   C3    109.90  3.000
 HTX  C11   C5   C3    111.80  3.000
 HTX  H11A  C11  H11   105.97  3.000
 HTX  H11A  C11  C12   109.22  3.000
 HTX  H11   C11  C12   109.22  3.000
 HTX  H11A  C11  C5    109.51  3.000
 HTX  H11   C11  C5    109.48  3.000
 HTX  C12   C11  C5    113.19  3.000
 HTX  H12A  C12  H12   106.10  3.000
 HTX  H12A  C12  C13   109.66  3.000
 HTX  H12   C12  C13   109.68  3.000
 HTX  H12A  C12  C11   109.28  3.000
 HTX  H12   C12  C11   109.31  3.000
 HTX  C13   C12  C11   112.60  3.000
 HTX  H13B  C13  H13A  107.48  3.000
 HTX  H13B  C13  H13   107.61  3.000
 HTX  H13A  C13  H13   107.63  3.000
 HTX  H13B  C13  C12   111.10  3.000
 HTX  H13A  C13  C12   111.06  3.000
 HTX  H13   C13  C12   111.77  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
 HTX  Var_01  C5   C3   C2   C1   -179.63  30.0  3
 HTX  Var_02  C11  C5   C3   C2   -179.98  30.0  3
 HTX  Var_03  C12  C11  C5   C3   -179.95  30.0  3
 HTX  Var_04  C13  C12  C11  C5    179.89  30.0  3
 HTX  Var_05  H1   C1   C2   O2      0.23  30.0  3
 HTX  Var_06  H13  C13  C12  C11  -179.99  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
 HTX  plan-1  C1  0.020
 HTX  plan-1  C2  0.020
 HTX  plan-1  O2  0.020
 HTX  plan-1  C3  0.020

