# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 00:55:45 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (6~{S})-6-methyloctanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](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
 6FH  6FH  '(6~{S})-6-methyloctanoic acid'  ligand  29  11  .  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_6FH
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
 6FH  CAA  C  CH3   0  -0.670   5.2025  -0.3582  -0.4420
 6FH  CAB  C  CH2   0  -0.406   3.8278  -0.8177   0.0253
 6FH  CAC  C  CH1   0  -0.219   2.7074   0.2084  -0.1708
 6FH  CAD  C  CH3   0  -0.668   2.9426   1.4667   0.6595
 6FH  CAE  C  CH2   0  -0.396   1.3552  -0.4370   0.1415
 6FH  CAF  C  CH2   0  -0.423   0.1380   0.4377  -0.1341
 6FH  CAG  C  CH2   0  -0.414  -1.1706  -0.3239   0.0407
 6FH  CAH  C  CH2   0  -0.579  -2.3795   0.5598  -0.2159
 6FH  CAI  C  C     0   0.549  -3.6969  -0.1475  -0.0610
 6FH  OAJ  O  O     0  -0.446  -3.8368  -1.2973   0.2750
 6FH  H1   H  HCH3  0   0.215   5.1863  -0.0711  -1.4952
 6FH  H2   H  HCH3  0   0.220   5.5647   0.4982   0.1275
 6FH  H3   H  HCH3  0   0.228   5.9389  -1.1548  -0.3298
 6FH  H4   H  HCH2  0   0.215   3.5588  -1.7324  -0.5126
 6FH  H5   H  HCH2  0   0.205   3.8750  -1.0949   1.0842
 6FH  H6   H  HCH1  0   0.202   2.7022   0.4961  -1.2307
 6FH  H7   H  HCH3  0   0.210   2.9279   1.2345   1.7279
 6FH  H8   H  HCH3  0   0.229   3.9060   1.9250   0.4347
 6FH  H9   H  HCH3  0   0.230   2.1794   2.2234   0.4754
 6FH  H10  H  HCH2  0   0.212   1.2670  -1.3540  -0.4514
 6FH  H11  H  HCH2  0   0.204   1.3435  -0.7537   1.1914
 6FH  H12  H  HCH2  0   0.217   0.1373   1.3067   0.5306
 6FH  H13  H  HCH2  0   0.211   0.1958   0.8347  -1.1539
 6FH  H14  H  HCH2  0   0.224  -1.1864  -1.1787  -0.6409
 6FH  H15  H  HCH2  0   0.224  -1.2184  -0.7347   1.0528
 6FH  H16  H  HCH2  0   0.275  -2.3793   1.4197   0.4623
 6FH  H17  H  HCH2  0   0.274  -2.3383   0.9859  -1.2235
 6FH  O1   O  OH1   0  -0.599  -4.7238   0.6521  -0.3397
 6FH  H18  H  HOH1  0   0.478  -5.5565   0.1694  -0.2312

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
 6FH  CAF  CAG  single  1.524  0.020  1.524
 6FH  CAF  CAE  single  1.524  0.020  1.524
 6FH  CAB  CAA  single  1.523  0.020  1.523
 6FH  CAB  CAC  single  1.532  0.020  1.532
 6FH  CAG  CAH  single  1.519  0.020  1.519
 6FH  CAE  CAC  single  1.531  0.020  1.531
 6FH  CAH  CAI  single  1.503  0.020  1.503
 6FH  CAC  CAD  single  1.526  0.020  1.526
 6FH  CAI  OAJ  double  1.206  0.020  1.206
 6FH  CAA  H1   single  0.970  0.020  1.090
 6FH  CAA  H2   single  0.970  0.020  1.090
 6FH  CAA  H3   single  0.970  0.020  1.090
 6FH  CAB  H4   single  0.970  0.020  1.090
 6FH  CAB  H5   single  0.970  0.020  1.090
 6FH  CAC  H6   single  0.970  0.020  1.090
 6FH  CAD  H7   single  0.970  0.020  1.090
 6FH  CAD  H8   single  0.970  0.020  1.090
 6FH  CAD  H9   single  0.970  0.020  1.090
 6FH  CAE  H10  single  0.970  0.020  1.090
 6FH  CAE  H11  single  0.970  0.020  1.090
 6FH  CAF  H12  single  0.970  0.020  1.090
 6FH  CAF  H13  single  0.970  0.020  1.090
 6FH  CAG  H14  single  0.970  0.020  1.090
 6FH  CAG  H15  single  0.970  0.020  1.090
 6FH  CAH  H16  single  0.970  0.020  1.090
 6FH  CAH  H17  single  0.970  0.020  1.090
 6FH  CAI  O1   single  1.331  0.020  1.331
 6FH  O1   H18  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
 6FH  H3   CAA  H2   107.20  3.000
 6FH  H3   CAA  H1   107.54  3.000
 6FH  H2   CAA  H1   107.60  3.000
 6FH  H3   CAA  CAB  110.95  3.000
 6FH  H2   CAA  CAB  112.13  3.000
 6FH  H1   CAA  CAB  111.22  3.000
 6FH  H5   CAB  H4   105.91  3.000
 6FH  H5   CAB  CAC  108.95  3.000
 6FH  H4   CAB  CAC  108.49  3.000
 6FH  H5   CAB  CAA  109.51  3.000
 6FH  H4   CAB  CAA  108.86  3.000
 6FH  CAC  CAB  CAA  114.76  3.000
 6FH  H6   CAC  CAE  107.65  3.000
 6FH  H6   CAC  CAD  108.05  3.000
 6FH  CAE  CAC  CAD  111.89  3.000
 6FH  H6   CAC  CAB  107.61  3.000
 6FH  CAD  CAC  CAB  111.72  3.000
 6FH  CAE  CAC  CAB  109.73  3.000
 6FH  H9   CAD  H8   106.98  3.000
 6FH  H9   CAD  H7   107.64  3.000
 6FH  H8   CAD  H7   107.61  3.000
 6FH  H9   CAD  CAC  111.87  3.000
 6FH  H8   CAD  CAC  111.75  3.000
 6FH  H7   CAD  CAC  110.77  3.000
 6FH  H11  CAE  H10  105.99  3.000
 6FH  H11  CAE  CAF  109.29  3.000
 6FH  H10  CAE  CAF  108.55  3.000
 6FH  H11  CAE  CAC  109.06  3.000
 6FH  H10  CAE  CAC  108.28  3.000
 6FH  CAF  CAE  CAC  115.26  3.000
 6FH  H13  CAF  H12  106.13  3.000
 6FH  H13  CAF  CAG  109.45  3.000
 6FH  H12  CAF  CAG  109.07  3.000
 6FH  H13  CAF  CAE  109.51  3.000
 6FH  H12  CAF  CAE  110.27  3.000
 6FH  CAG  CAF  CAE  112.22  3.000
 6FH  H15  CAG  H14  106.42  3.000
 6FH  H15  CAG  CAH  109.88  3.000
 6FH  H14  CAG  CAH  109.75  3.000
 6FH  H15  CAG  CAF  109.36  3.000
 6FH  H14  CAG  CAF  109.37  3.000
 6FH  CAH  CAG  CAF  111.91  3.000
 6FH  H17  CAH  H16  105.33  3.000
 6FH  H17  CAH  CAI  108.12  3.000
 6FH  H16  CAH  CAI  107.81  3.000
 6FH  H17  CAH  CAG  110.60  3.000
 6FH  H16  CAH  CAG  110.61  3.000
 6FH  CAI  CAH  CAG  113.97  3.000
 6FH  O1   CAI  OAJ  122.79  3.000
 6FH  O1   CAI  CAH  111.83  3.000
 6FH  OAJ  CAI  CAH  125.38  3.000
 6FH  H18  O1   CAI  109.90  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
 6FH  CONST_01  H18  O1   CAI  CAH  180.00   0.0  0
 6FH  Var_01    CAG  CAF  CAE  CAC  173.17  30.0  1
 6FH  Var_02    CAH  CAG  CAF  CAE  179.17  30.0  3
 6FH  Var_03    CAI  CAH  CAG  CAF  179.78  30.0  3
 6FH  Var_04    OAJ  CAI  CAH  CAG    2.26  30.0  3
 6FH  Var_05    H1   CAA  CAB  CAC  -56.92  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
 6FH  chir_01  CAC  CAB  CAE  CAD  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
 6FH  plan-1  CAH  0.020
 6FH  plan-1  CAI  0.020
 6FH  plan-1  OAJ  0.020
 6FH  plan-1  O1   0.020
 6FH  plan-1  H18  0.020

