# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:51:42 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(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
 6NA  6NA  'hexanoic acid            '  ligand  20  8  .  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_6NA
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
 6NA  CA    C  CH2   0  -0.579  -0.8795  -0.6129   0.0219
 6NA  C     C  C     0   0.549  -2.2218   0.0635   0.0203
 6NA  O     O  O     0  -0.447  -2.4033   1.2559   0.0165
 6NA  CB    C  CH2   0  -0.418   0.2997   0.3464   0.0122
 6NA  CG    C  CH2   0  -0.409   1.6287  -0.3986   0.0222
 6NA  CD    C  CH2   0  -0.419   2.8355   0.5315   0.0127
 6NA  C6    C  CH3   0  -0.662   4.1567  -0.2248   0.0264
 6NA  OXT   O  OH1   0  -0.599  -3.2189  -0.8179   0.0244
 6NA  HAC1  H  HCH2  0   0.275  -0.8353  -1.2826  -0.8430
 6NA  HAC2  H  HCH2  0   0.275  -0.8320  -1.2682   0.8979
 6NA  HBC1  H  HCH2  0   0.224   0.2472   1.0089   0.8805
 6NA  HBC2  H  HCH2  0   0.224   0.2490   0.9889  -0.8714
 6NA  HGC1  H  HCH2  0   0.212   1.6809  -1.0668  -0.8447
 6NA  HGC2  H  HCH2  0   0.211   1.6783  -1.0458   0.9052
 6NA  HDC1  H  HCH2  0   0.212   2.7840   1.1989   0.8784
 6NA  HDC2  H  HCH2  0   0.212   2.7887   1.1759  -0.8706
 6NA  H6C1  H  HCH3  0   0.216   4.2400  -0.8536   0.9152
 6NA  H6C2  H  HCH3  0   0.216   4.2459  -0.8760  -0.8456
 6NA  H6C3  H  HCH3  0   0.227   5.0105   0.4535   0.0207
 6NA  HXT   H  HOH1  0   0.478  -4.0695  -0.3541   0.0259

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
 6NA  CA   C     single  1.503  0.020  1.503
 6NA  CA   CB    single  1.520  0.020  1.520
 6NA  CA   HAC1  single  0.970  0.020  1.090
 6NA  CA   HAC2  single  0.970  0.020  1.090
 6NA  C    O     double  1.206  0.020  1.206
 6NA  C    OXT   single  1.331  0.020  1.331
 6NA  CB   CG    single  1.524  0.020  1.524
 6NA  CB   HBC1  single  0.970  0.020  1.090
 6NA  CB   HBC2  single  0.970  0.020  1.090
 6NA  CG   CD    single  1.524  0.020  1.524
 6NA  CG   HGC1  single  0.970  0.020  1.090
 6NA  CG   HGC2  single  0.970  0.020  1.090
 6NA  CD   C6    single  1.522  0.020  1.522
 6NA  CD   HDC1  single  0.970  0.020  1.090
 6NA  CD   HDC2  single  0.970  0.020  1.090
 6NA  C6   H6C1  single  0.970  0.020  1.090
 6NA  C6   H6C2  single  0.970  0.020  1.090
 6NA  C6   H6C3  single  0.970  0.020  1.090
 6NA  OXT  HXT   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
 6NA  HAC2  CA   HAC1  105.31  3.000
 6NA  HAC2  CA   CB    110.44  3.000
 6NA  HAC1  CA   CB    110.47  3.000
 6NA  HAC2  CA   C     107.99  3.000
 6NA  HAC1  CA   C     108.08  3.000
 6NA  CB    CA   C     114.13  3.000
 6NA  OXT   C    O     122.82  3.000
 6NA  OXT   C    CA    111.78  3.000
 6NA  O     C    CA    125.40  3.000
 6NA  HBC2  CB   HBC1  106.47  3.000
 6NA  HBC2  CB   CG    109.45  3.000
 6NA  HBC1  CB   CG    109.44  3.000
 6NA  HBC2  CB   CA    109.88  3.000
 6NA  HBC1  CB   CA    109.88  3.000
 6NA  CG    CB   CA    111.59  3.000
 6NA  HGC2  CG   HGC1  105.98  3.000
 6NA  HGC2  CG   CD    109.25  3.000
 6NA  HGC1  CG   CD    109.25  3.000
 6NA  HGC2  CG   CB    109.49  3.000
 6NA  HGC1  CG   CB    109.54  3.000
 6NA  CD    CG   CB    113.10  3.000
 6NA  HDC2  CD   HDC1  106.11  3.000
 6NA  HDC2  CD   C6    109.69  3.000
 6NA  HDC1  CD   C6    109.67  3.000
 6NA  HDC2  CD   CG    109.31  3.000
 6NA  HDC1  CD   CG    109.28  3.000
 6NA  C6    CD   CG    112.58  3.000
 6NA  H6C3  C6   H6C2  107.63  3.000
 6NA  H6C3  C6   H6C1  107.62  3.000
 6NA  H6C2  C6   H6C1  107.48  3.000
 6NA  H6C3  C6   CD    111.74  3.000
 6NA  H6C2  C6   CD    111.10  3.000
 6NA  H6C1  C6   CD    111.08  3.000
 6NA  HXT   OXT  C     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
 6NA  CONST_01  HXT   OXT  C   CA  180.00   0.0  0
 6NA  Var_01    CD    CG   CB  CA  180.00  30.0  3
 6NA  Var_02    CG    CB   CA  C   179.68  30.0  3
 6NA  Var_03    CB    CA   C   O    -0.25  30.0  2
 6NA  Var_04    C6    CD   CG  CB  179.86  30.0  3
 6NA  Var_05    H6C1  C6   CD  CG  -59.73  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
 6NA  plan-1  CA   0.020
 6NA  plan-1  C    0.020
 6NA  plan-1  O    0.020
 6NA  plan-1  OXT  0.020
 6NA  plan-1  HXT  0.020

