# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:24:01 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-methylheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCC(O)=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
 6F5  6F5  '6-methylheptanoic acid   '  ligand  26  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6F5
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
 6F5  CAB  C  CH3   0  -0.650   4.3387   0.9073  -0.1495
 6F5  CAC  C  CH1   0  -0.231   3.2175  -0.1150  -0.3110
 6F5  CAD  C  CH3   0  -0.657   3.5031  -1.3595   0.5234
 6F5  CAE  C  CH2   0  -0.393   1.8691   0.5208   0.0324
 6F5  CAF  C  CH2   0  -0.423   0.6569  -0.3757  -0.1882
 6F5  CAG  C  CH2   0  -0.414  -0.6583   0.3657   0.0210
 6F5  CAH  C  CH2   0  -0.579  -1.8584  -0.5433  -0.1848
 6F5  CAI  C  C     0   0.549  -3.1832   0.1422   0.0017
 6F5  OAJ  O  O     0  -0.446  -3.3338   1.3042   0.2877
 6F5  H1   H  HCH3  0   0.211   4.4279   1.2286   0.8912
 6F5  H2   H  HCH3  0   0.223   5.3028   0.4940  -0.4506
 6F5  H3   H  HCH3  0   0.221   4.1557   1.7975  -0.7545
 6F5  H4   H  HCH1  0   0.208   3.1851  -0.4151  -1.3657
 6F5  H5   H  HCH3  0   0.210   3.5086  -1.1207   1.5902
 6F5  H6   H  HCH3  0   0.227   2.7606  -2.1420   0.3635
 6F5  H7   H  HCH3  0   0.224   4.4786  -1.7819   0.2752
 6F5  H8   H  HCH2  0   0.204   1.8880   0.8590   1.0756
 6F5  H9   H  HCH2  0   0.212   1.7505   1.4250  -0.5751
 6F5  H10  H  HCH2  0   0.211   0.6861  -0.7859  -1.2040
 6F5  H11  H  HCH2  0   0.217   0.6930  -1.2359   0.4870
 6F5  H12  H  HCH2  0   0.224  -0.6808   0.7886   1.0290
 6F5  H13  H  HCH2  0   0.224  -0.7114   1.2107  -0.6706
 6F5  H14  H  HCH2  0   0.275  -1.8420  -0.9805  -1.1887
 6F5  H15  H  HCH2  0   0.275  -1.8197  -1.3951   0.5020
 6F5  O1   O  OH1   0  -0.599  -4.2032  -0.6917  -0.1875
 6F5  H16  H  HOH1  0   0.478  -5.0411  -0.2208  -0.0670

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
 6F5  CAD  CAC  single  1.525  0.020  1.525
 6F5  CAC  CAB  single  1.526  0.020  1.526
 6F5  CAC  CAE  single  1.530  0.020  1.530
 6F5  CAF  CAE  single  1.524  0.020  1.524
 6F5  CAF  CAG  single  1.524  0.020  1.524
 6F5  CAH  CAG  single  1.519  0.020  1.519
 6F5  CAH  CAI  single  1.503  0.020  1.503
 6F5  CAI  OAJ  double  1.206  0.020  1.206
 6F5  CAB  H1   single  0.970  0.020  1.090
 6F5  CAB  H2   single  0.970  0.020  1.090
 6F5  CAB  H3   single  0.970  0.020  1.090
 6F5  CAC  H4   single  0.970  0.020  1.090
 6F5  CAD  H5   single  0.970  0.020  1.090
 6F5  CAD  H6   single  0.970  0.020  1.090
 6F5  CAD  H7   single  0.970  0.020  1.090
 6F5  CAE  H8   single  0.970  0.020  1.090
 6F5  CAE  H9   single  0.970  0.020  1.090
 6F5  CAF  H10  single  0.970  0.020  1.090
 6F5  CAF  H11  single  0.970  0.020  1.090
 6F5  CAG  H12  single  0.970  0.020  1.090
 6F5  CAG  H13  single  0.970  0.020  1.090
 6F5  CAH  H14  single  0.970  0.020  1.090
 6F5  CAH  H15  single  0.970  0.020  1.090
 6F5  CAI  O1   single  1.331  0.020  1.331
 6F5  O1   H16  single  0.850  0.020  0.980

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
 6F5  H3   CAB  H2   107.70  3.000
 6F5  H3   CAB  H1   107.56  3.000
 6F5  H2   CAB  H1   107.57  3.000
 6F5  H3   CAB  CAC  111.37  3.000
 6F5  H2   CAB  CAC  111.48  3.000
 6F5  H1   CAB  CAC  110.96  3.000
 6F5  H4   CAC  CAE  107.67  3.000
 6F5  H4   CAC  CAD  107.95  3.000
 6F5  CAE  CAC  CAD  112.42  3.000
 6F5  H4   CAC  CAB  107.86  3.000
 6F5  CAE  CAC  CAB  110.21  3.000
 6F5  CAD  CAC  CAB  110.56  3.000
 6F5  H7   CAD  H6   107.30  3.000
 6F5  H7   CAD  H5   107.57  3.000
 6F5  H6   CAD  H5   107.65  3.000
 6F5  H7   CAD  CAC  111.02  3.000
 6F5  H6   CAD  CAC  112.20  3.000
 6F5  H5   CAD  CAC  110.89  3.000
 6F5  H9   CAE  H8   105.94  3.000
 6F5  H9   CAE  CAF  108.61  3.000
 6F5  H8   CAE  CAF  109.44  3.000
 6F5  H9   CAE  CAC  108.30  3.000
 6F5  H8   CAE  CAC  109.06  3.000
 6F5  CAF  CAE  CAC  115.10  3.000
 6F5  H11  CAF  H10  106.08  3.000
 6F5  H11  CAF  CAG  109.04  3.000
 6F5  H10  CAF  CAG  109.41  3.000
 6F5  H11  CAF  CAE  110.30  3.000
 6F5  H10  CAF  CAE  109.47  3.000
 6F5  CAG  CAF  CAE  112.36  3.000
 6F5  H13  CAG  H12  106.45  3.000
 6F5  H13  CAG  CAH  109.78  3.000
 6F5  H12  CAG  CAH  109.87  3.000
 6F5  H13  CAG  CAF  109.33  3.000
 6F5  H12  CAG  CAF  109.42  3.000
 6F5  CAH  CAG  CAF  111.84  3.000
 6F5  H15  CAH  H14  105.30  3.000
 6F5  H15  CAH  CAI  107.95  3.000
 6F5  H14  CAH  CAI  107.99  3.000
 6F5  H15  CAH  CAG  110.64  3.000
 6F5  H14  CAH  CAG  110.56  3.000
 6F5  CAI  CAH  CAG  113.98  3.000
 6F5  O1   CAI  OAJ  122.79  3.000
 6F5  O1   CAI  CAH  111.84  3.000
 6F5  OAJ  CAI  CAH  125.37  3.000
 6F5  H16  O1   CAI  109.92  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
 6F5  CONST_01  H16  O1   CAI  CAH   180.00   0.0  0
 6F5  Var_01    CAF  CAE  CAC  CAB   175.79  30.0  3
 6F5  Var_02    CAG  CAF  CAE  CAC  -173.53  30.0  1
 6F5  Var_03    CAH  CAG  CAF  CAE  -179.28  30.0  3
 6F5  Var_04    CAI  CAH  CAG  CAF  -179.64  30.0  1
 6F5  Var_05    OAJ  CAI  CAH  CAG     0.04  30.0  3
 6F5  Var_06    H5   CAD  CAC  CAB    64.36  30.0  3
 6F5  Var_07    H1   CAB  CAC  CAD   -61.14  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
 6F5  plan-1  CAH  0.020
 6F5  plan-1  CAI  0.020
 6F5  plan-1  OAJ  0.020
 6F5  plan-1  O1   0.020
 6F5  plan-1  H16  0.020

