# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 03:50:24 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: [(1S)-3-oxocyclohexyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H]1CCCC(=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
 KTA  KTA  '[(1S)-3-oxocyclohexyl]acetic acid'  ligand  23  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KTA
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
 KTA  C8    C  C     0   0.550  -2.1440  -3.6509  -4.6716
 KTA  O1    O  OH1   0  -0.595  -2.8463  -3.7241  -5.7980
 KTA  O2    O  O     0  -0.443  -2.1827  -4.5027  -3.8183
 KTA  C7    C  CH2   0  -0.573  -1.2838  -2.4164  -4.6268
 KTA  C1    C  CH1   0  -0.251  -0.7715  -2.0600  -3.2382
 KTA  C2    C  CH2   0  -0.551  -1.9181  -1.6100  -2.3197
 KTA  C3    C  C     0   0.412  -1.4160  -1.1819  -0.9636
 KTA  C4    C  CH2   0  -0.555  -0.3084  -0.1627  -0.9959
 KTA  C5    C  CH2   0  -0.449   0.8194  -0.6048  -1.9334
 KTA  C6    C  CH2   0  -0.422   0.2947  -0.9704  -3.3156
 KTA  O3    O  O     0  -0.404  -1.8744  -1.6225   0.0680
 KTA  H6C1  H  HCH2  0   0.222  -0.1237  -0.0803  -3.7994
 KTA  H6C2  H  HCH2  0   0.243   1.1214  -1.3085  -3.9457
 KTA  H5C1  H  HCH2  0   0.250   1.5591   0.1936  -2.0077
 KTA  H5C2  H  HCH2  0   0.232   1.3346  -1.4662  -1.4987
 KTA  H1    H  HCH1  0   0.245  -0.3109  -2.9530  -2.8023
 KTA  H4C1  H  HCH2  0   0.259  -0.7347   0.7753  -1.3706
 KTA  H4C2  H  HCH2  0   0.262   0.0601   0.0253   0.0132
 KTA  H2C1  H  HCH2  0   0.265  -2.6717  -2.3888  -2.1991
 KTA  H2C2  H  HCH2  0   0.257  -2.4097  -0.7411  -2.7757
 KTA  H7C1  H  HCH2  0   0.271  -1.8245  -1.5757  -5.0699
 KTA  H7C2  H  HCH2  0   0.297  -0.4352  -2.6069  -5.2948
 KTA  HA    H  HOH1  0   0.479  -3.3566  -4.5480  -5.8152

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
 KTA  C8  C7    single  1.505  0.020  1.505
 KTA  C8  O1    single  1.329  0.020  1.329
 KTA  C8  O2    double  1.206  0.020  1.206
 KTA  O1  HA    single  0.850  0.020  0.980
 KTA  C7  C1    single  1.522  0.020  1.522
 KTA  C7  H7C1  single  0.970  0.020  1.090
 KTA  C7  H7C2  single  0.970  0.020  1.090
 KTA  C1  C6    single  1.526  0.020  1.526
 KTA  C1  C2    single  1.536  0.020  1.536
 KTA  C1  H1    single  0.970  0.020  1.090
 KTA  C2  C3    single  1.508  0.020  1.508
 KTA  C2  H2C1  single  0.970  0.020  1.090
 KTA  C2  H2C2  single  0.970  0.020  1.090
 KTA  C3  C4    single  1.505  0.020  1.505
 KTA  C3  O3    double  1.212  0.020  1.212
 KTA  C4  C5    single  1.532  0.020  1.532
 KTA  C4  H4C1  single  0.970  0.020  1.090
 KTA  C4  H4C2  single  0.970  0.020  1.090
 KTA  C5  C6    single  1.523  0.020  1.523
 KTA  C5  H5C1  single  0.970  0.020  1.090
 KTA  C5  H5C2  single  0.970  0.020  1.090
 KTA  C6  H6C1  single  0.970  0.020  1.090
 KTA  C6  H6C2  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
 KTA  C7    C8  O2    125.20  3.000
 KTA  O2    C8  O1    122.92  3.000
 KTA  C7    C8  O1    111.86  3.000
 KTA  HA    O1  C8    109.87  3.000
 KTA  H7C2  C7  H7C1  105.63  3.000
 KTA  H7C2  C7  C1    109.62  3.000
 KTA  H7C1  C7  C1    110.86  3.000
 KTA  H7C2  C7  C8    106.35  3.000
 KTA  H7C1  C7  C8    109.63  3.000
 KTA  C1    C7  C8    114.30  3.000
 KTA  H1    C1  C6    107.96  3.000
 KTA  H1    C1  C2    108.34  3.000
 KTA  C6    C1  C2    110.03  3.000
 KTA  H1    C1  C7    108.28  3.000
 KTA  C2    C1  C7    111.27  3.000
 KTA  C6    C1  C7    110.85  3.000
 KTA  H2C2  C2  H2C1  107.56  3.000
 KTA  H2C2  C2  C3    107.34  3.000
 KTA  H2C1  C2  C3    109.48  3.000
 KTA  H2C2  C2  C1    108.53  3.000
 KTA  H2C1  C2  C1    111.88  3.000
 KTA  C3    C2  C1    111.86  3.000
 KTA  O3    C3  C4    122.87  3.000
 KTA  O3    C3  C2    122.43  3.000
 KTA  C4    C3  C2    114.69  3.000
 KTA  H4C2  C4  H4C1  107.47  3.000
 KTA  H4C2  C4  C5    111.54  3.000
 KTA  H4C1  C4  C5    108.91  3.000
 KTA  H4C2  C4  C3    110.21  3.000
 KTA  H4C1  C4  C3    107.49  3.000
 KTA  C5    C4  C3    111.06  3.000
 KTA  H5C2  C5  H5C1  106.50  3.000
 KTA  H5C2  C5  C6    109.51  3.000
 KTA  H5C1  C5  C6    110.33  3.000
 KTA  H5C2  C5  C4    109.32  3.000
 KTA  H5C1  C5  C4    109.25  3.000
 KTA  C6    C5  C4    111.78  3.000
 KTA  H6C2  C6  H6C1  106.58  3.000
 KTA  H6C2  C6  C5    109.69  3.000
 KTA  H6C1  C6  C5    109.70  3.000
 KTA  H6C2  C6  C1    109.68  3.000
 KTA  H6C1  C6  C1    109.60  3.000
 KTA  C5    C6  C1    111.47  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
 KTA  CONST_01  HA  O1  C8  O2    0.00   0.0  0
 KTA  Var_01    C4  C5  C6  C1  -56.65  30.0  1
 KTA  Var_02    C4  C3  C2  C1   52.01  30.0  1
 KTA  Var_03    C5  C4  C3  C2  -50.67  30.0  1
 KTA  Var_04    C6  C5  C4  C3   52.31  30.0  1
 KTA  Var_05    C1  C7  C8  O1  163.32  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
 KTA  chir_01  C1  C7  C6  C2  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
 KTA  plan-1  C2  0.020
 KTA  plan-1  C3  0.020
 KTA  plan-1  C4  0.020
 KTA  plan-1  O3  0.020
 KTA  plan-2  C8  0.020
 KTA  plan-2  O1  0.020
 KTA  plan-2  O2  0.020
 KTA  plan-2  C7  0.020
 KTA  plan-2  HA  0.020

