# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:56:35 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  19  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  -0.580  -0.8791  -0.6614   0.0144
 6NA  C     C  C      0   0.409  -2.2785  -0.0208   0.0181
 6NA  O     O  O      0  -0.610  -2.3536   1.2235   0.0046
 6NA  CB    C  CH2    0  -0.402   0.3032   0.2943  -0.0013
 6NA  CG    C  CH2    0  -0.404   1.6423  -0.4337  -0.0046
 6NA  CD    C  CH2    0  -0.417   2.8451   0.5023  -0.0218
 6NA  C6    C  CH3    0  -0.661   4.1719  -0.2447  -0.0135
 6NA  OXT   O  OC    -1  -0.636  -3.2416  -0.8180   0.0343
 6NA  HAC1  H  HCH2   0   0.215  -0.8162  -1.3354  -0.8483
 6NA  HAC2  H  HCH2   0   0.215  -0.8045  -1.3196   0.8884
 6NA  HBC1  H  HCH2   0   0.199   0.2555   0.9584   0.8674
 6NA  HBC2  H  HCH2   0   0.200   0.2438   0.9452  -0.8792
 6NA  HGC1  H  HCH2   0   0.201   1.6944  -1.1007  -0.8733
 6NA  HGC2  H  HCH2   0   0.201   1.7068  -1.0852   0.8751
 6NA  HDC1  H  HCH2   0   0.208   2.7942   1.1718   0.8426
 6NA  HDC2  H  HCH2   0   0.208   2.7900   1.1452  -0.9059
 6NA  H6C1  H  HCH3   0   0.214   4.2646  -0.8704   0.8767
 6NA  H6C2  H  HCH3   0   0.214   4.2596  -0.8993  -0.8833
 6NA  H6C3  H  HCH3   0   0.224   5.0227   0.4376  -0.0274

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  1.539  0.020  1.539
 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     deloc   1.247  0.020  1.247
 6NA  C   OXT   deloc   1.250  0.020  1.250
 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  1.523  0.020  1.523
 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

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  104.72  3.000
 6NA  HAC2  CA  CB    109.43  3.000
 6NA  HAC1  CA  CB    109.49  3.000
 6NA  HAC2  CA  C     108.05  3.000
 6NA  HAC1  CA  C     108.06  3.000
 6NA  CB    CA  C     116.45  3.000
 6NA  OXT   C   O     126.16  3.000
 6NA  OXT   C   CA    115.78  3.000
 6NA  O     C   CA    118.05  3.000
 6NA  HBC2  CB  HBC1  105.87  3.000
 6NA  HBC2  CB  CG    109.27  3.000
 6NA  HBC1  CB  CG    109.26  3.000
 6NA  HBC2  CB  CA    109.87  3.000
 6NA  HBC1  CB  CA    109.83  3.000
 6NA  CG    CB  CA    112.52  3.000
 6NA  HGC2  CG  HGC1  105.75  3.000
 6NA  HGC2  CG  CD    109.12  3.000
 6NA  HGC1  CG  CD    109.10  3.000
 6NA  HGC2  CG  CB    109.49  3.000
 6NA  HGC1  CG  CB    109.51  3.000
 6NA  CD    CG  CB    113.58  3.000
 6NA  HDC2  CD  HDC1  106.04  3.000
 6NA  HDC2  CD  C6    109.66  3.000
 6NA  HDC1  CD  C6    109.66  3.000
 6NA  HDC2  CD  CG    109.27  3.000
 6NA  HDC1  CD  CG    109.27  3.000
 6NA  C6    CD  CG    112.72  3.000
 6NA  H6C3  C6  H6C2  107.59  3.000
 6NA  H6C3  C6  H6C1  107.61  3.000
 6NA  H6C2  C6  H6C1  107.40  3.000
 6NA  H6C3  C6  CD    111.88  3.000
 6NA  H6C2  C6  CD    111.09  3.000
 6NA  H6C1  C6  CD    111.07  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  Var_01  CD    CG  CB  CA   179.94  30.0  3
 6NA  Var_02  CG    CB  CA  C   -179.97  30.0  3
 6NA  Var_03  CB    CA  C   O      0.18  30.0  2
 6NA  Var_04  C6    CD  CG  CB   179.54  30.0  3
 6NA  Var_05  H6C1  C6  CD  CG   -59.81  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

