# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 19:40:57 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  25  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   4.3199   0.9434  -0.1414
 6F5  CAC  C  CH1    0  -0.230   3.2096  -0.0925  -0.2905
 6F5  CAD  C  CH3    0  -0.656   3.5126  -1.3279   0.5514
 6F5  CAE  C  CH2    0  -0.390   1.8542   0.5274   0.0551
 6F5  CAF  C  CH2    0  -0.417   0.6491  -0.3783  -0.1714
 6F5  CAG  C  CH2    0  -0.399  -0.6793   0.3422   0.0342
 6F5  CAH  C  CH2    0  -0.579  -1.8795  -0.5671  -0.1718
 6F5  CAI  C  C      0   0.409  -3.2633   0.0790   0.0172
 6F5  OAJ  O  O      0  -0.611  -3.3100   1.2354   0.4814
 6F5  H1   H  HCH3   0   0.210   4.4089   1.2738   0.8966
 6F5  H2   H  HCH3   0   0.222   5.2881   0.5399  -0.4432
 6F5  H3   H  HCH3   0   0.221   4.1237   1.8269  -0.7521
 6F5  H4   H  HCH1   0   0.206   3.1758  -0.4006  -1.3429
 6F5  H5   H  HCH3   0   0.209   3.5234  -1.0801   1.6161
 6F5  H6   H  HCH3   0   0.227   2.7745  -2.1168   0.4027
 6F5  H7   H  HCH3   0   0.222   4.4899  -1.7451   0.3002
 6F5  H8   H  HCH2   0   0.199   1.8698   0.8590   1.1006
 6F5  H9   H  HCH2   0   0.207   1.7263   1.4355  -0.5451
 6F5  H10  H  HCH2   0   0.200   0.6881  -0.7871  -1.1881
 6F5  H11  H  HCH2   0   0.207   0.6928  -1.2412   0.5010
 6F5  H12  H  HCH2   0   0.200  -0.7059   0.7697   1.0407
 6F5  H13  H  HCH2   0   0.199  -0.7358   1.1919  -0.6538
 6F5  H14  H  HCH2   0   0.211  -1.8399  -1.0125  -1.1725
 6F5  H15  H  HCH2   0   0.217  -1.8148  -1.4187   0.5172
 6F5  O1   O  OC    -1  -0.635  -4.2446  -0.6268  -0.3015

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  1.525  0.020  1.525
 6F5  CAH  CAG  single  1.520  0.020  1.520
 6F5  CAH  CAI  single  1.539  0.020  1.539
 6F5  CAI  OAJ  deloc   1.247  0.020  1.247
 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   deloc   1.250  0.020  1.250

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   107.53  3.000
 6F5  H2   CAB  H1   107.59  3.000
 6F5  H3   CAB  CAC  111.34  3.000
 6F5  H2   CAB  CAC  111.56  3.000
 6F5  H1   CAB  CAC  110.93  3.000
 6F5  H4   CAC  CAE  107.65  3.000
 6F5  H4   CAC  CAD  107.94  3.000
 6F5  CAE  CAC  CAD  112.30  3.000
 6F5  H4   CAC  CAB  107.87  3.000
 6F5  CAE  CAC  CAB  110.34  3.000
 6F5  CAD  CAC  CAB  110.57  3.000
 6F5  H7   CAD  H6   107.34  3.000
 6F5  H7   CAD  H5   107.56  3.000
 6F5  H6   CAD  H5   107.66  3.000
 6F5  H7   CAD  CAC  111.12  3.000
 6F5  H6   CAD  CAC  112.10  3.000
 6F5  H5   CAD  CAC  110.85  3.000
 6F5  H9   CAE  H8   105.85  3.000
 6F5  H9   CAE  CAF  108.58  3.000
 6F5  H8   CAE  CAF  109.42  3.000
 6F5  H9   CAE  CAC  108.38  3.000
 6F5  H8   CAE  CAC  108.98  3.000
 6F5  CAF  CAE  CAC  115.21  3.000
 6F5  H11  CAF  H10  105.91  3.000
 6F5  H11  CAF  CAG  108.93  3.000
 6F5  H10  CAF  CAG  109.40  3.000
 6F5  H11  CAF  CAE  110.21  3.000
 6F5  H10  CAF  CAE  109.34  3.000
 6F5  CAG  CAF  CAE  112.82  3.000
 6F5  H13  CAG  H12  105.89  3.000
 6F5  H13  CAG  CAH  109.78  3.000
 6F5  H12  CAG  CAH  109.83  3.000
 6F5  H13  CAG  CAF  109.09  3.000
 6F5  H12  CAG  CAF  109.26  3.000
 6F5  CAH  CAG  CAF  112.76  3.000
 6F5  H15  CAH  H14  104.82  3.000
 6F5  H15  CAH  CAI  107.56  3.000
 6F5  H14  CAH  CAI  108.38  3.000
 6F5  H15  CAH  CAG  109.43  3.000
 6F5  H14  CAH  CAG  109.78  3.000
 6F5  CAI  CAH  CAG  116.25  3.000
 6F5  O1   CAI  OAJ  126.10  3.000
 6F5  O1   CAI  CAH  115.95  3.000
 6F5  OAJ  CAI  CAH  117.95  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  Var_01  CAF  CAE  CAC  CAB   174.99  30.0  3
 6F5  Var_02  CAG  CAF  CAE  CAC  -173.32  30.0  1
 6F5  Var_03  CAH  CAG  CAF  CAE  -179.15  30.0  3
 6F5  Var_04  CAI  CAH  CAG  CAF   179.96  30.0  1
 6F5  Var_05  OAJ  CAI  CAH  CAG    -8.72  30.0  3
 6F5  Var_06  H5   CAD  CAC  CAB    64.17  30.0  3
 6F5  Var_07  H1   CAB  CAC  CAD   -61.22  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

