# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 19:17:47 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2S)-2-ethylhexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](CC)CO
#
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
 2EH  2EH  '(2S)-2-ethylhexan-1-ol   '  ligand  27  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2EH
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
 2EH  C7    C  CH2   0  -0.133   1.2926   1.4299   0.3717
 2EH  C8    C  CH2   0  -0.417   2.1454  -0.9367   0.3070
 2EH  C9    C  CH3   0  -0.666   2.1149  -2.2832  -0.4052
 2EH  C12   C  CH2   0  -0.412  -1.5636   0.1838  -0.1788
 2EH  C7A   C  CH1   0  -0.254   1.0069   0.0080  -0.0926
 2EH  O7C   O  OH1   0  -0.675   2.4355   1.9289  -0.2916
 2EH  CBA   C  CH2   0  -0.428  -0.3406  -0.4686   0.4583
 2EH  CCA   C  CH2   0  -0.417  -2.8764  -0.3798   0.3505
 2EH  CCB   C  CH3   0  -0.663  -4.0982   0.2534  -0.3001
 2EH  H7    H  HCH2  0   0.200   0.4225   2.0679   0.1739
 2EH  H7A   H  HCH2  0   0.181   1.4351   1.4215   1.4625
 2EH  H8    H  HCH2  0   0.206   2.1133  -1.0898   1.3915
 2EH  H8A   H  HCH2  0   0.225   3.1035  -0.4569   0.0955
 2EH  H9    H  HCH3  0   0.218   1.2056  -2.8471  -0.1933
 2EH  H9A   H  HCH3  0   0.216   2.1775  -2.1541  -1.4874
 2EH  H9B   H  HCH3  0   0.228   2.9571  -2.9054  -0.0996
 2EH  H12   H  HCH2  0   0.210  -1.5519   1.2660  -0.0153
 2EH  H12A  H  HCH2  0   0.209  -1.5198   0.0434  -1.2647
 2EH  H7AA  H  HCH1  0   0.208   0.9380   0.0203  -1.1892
 2EH  HO7C  H  HOH1  0   0.452   2.6084   2.8150   0.0380
 2EH  HBA   H  HCH2  0   0.209  -0.3637  -0.3119   1.5436
 2EH  HBAA  H  HCH2  0   0.224  -0.4230  -1.5504   0.3159
 2EH  HCA   H  HCH2  0   0.211  -2.8951  -1.4625   0.1906
 2EH  HCAA  H  HCH2  0   0.211  -2.9216  -0.2347   1.4343
 2EH  HCB   H  HCH3  0   0.226  -5.0251  -0.1633   0.0956
 2EH  HCBA  H  HCH3  0   0.216  -4.1218   1.3316  -0.1302
 2EH  HCBB  H  HCH3  0   0.216  -4.0980   0.0926  -1.3799

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
 2EH  C7   C7A   single  1.523  0.020  1.523
 2EH  C7   O7C   single  1.413  0.020  1.413
 2EH  C8   C9    single  1.524  0.020  1.524
 2EH  C8   C7A   single  1.532  0.020  1.532
 2EH  C12  CBA   single  1.526  0.020  1.526
 2EH  C12  CCA   single  1.524  0.020  1.524
 2EH  C7A  CBA   single  1.532  0.020  1.532
 2EH  CCA  CCB   single  1.522  0.020  1.522
 2EH  C7   H7    single  0.970  0.020  1.090
 2EH  C7   H7A   single  0.970  0.020  1.090
 2EH  C8   H8    single  0.970  0.020  1.090
 2EH  C8   H8A   single  0.970  0.020  1.090
 2EH  C9   H9    single  0.970  0.020  1.090
 2EH  C9   H9A   single  0.970  0.020  1.090
 2EH  C9   H9B   single  0.970  0.020  1.090
 2EH  C12  H12   single  0.970  0.020  1.090
 2EH  C12  H12A  single  0.970  0.020  1.090
 2EH  C7A  H7AA  single  0.970  0.020  1.090
 2EH  O7C  HO7C  single  0.850  0.020  0.980
 2EH  CBA  HBA   single  0.970  0.020  1.090
 2EH  CBA  HBAA  single  0.970  0.020  1.090
 2EH  CCA  HCA   single  0.970  0.020  1.090
 2EH  CCA  HCAA  single  0.970  0.020  1.090
 2EH  CCB  HCB   single  0.970  0.020  1.090
 2EH  CCB  HCBA  single  0.970  0.020  1.090
 2EH  CCB  HCBB  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
 2EH  H7A   C7   H7    106.62  3.000
 2EH  H7A   C7   O7C   111.31  3.000
 2EH  H7    C7   O7C   110.59  3.000
 2EH  H7A   C7   C7A   108.63  3.000
 2EH  H7    C7   C7A   109.83  3.000
 2EH  O7C   C7   C7A   109.79  3.000
 2EH  H8A   C8   H8    106.18  3.000
 2EH  H8A   C8   C7A   109.30  3.000
 2EH  H8    C8   C7A   108.81  3.000
 2EH  H8A   C8   C9    108.38  3.000
 2EH  H8    C8   C9    109.79  3.000
 2EH  C7A   C8   C9    114.08  3.000
 2EH  H9B   C9   H9A   107.51  3.000
 2EH  H9B   C9   H9    107.12  3.000
 2EH  H9A   C9   H9    107.56  3.000
 2EH  H9B   C9   C8    110.95  3.000
 2EH  H9A   C9   C8    110.96  3.000
 2EH  H9    C9   C8    112.51  3.000
 2EH  H12A  C12  H12   105.92  3.000
 2EH  H12A  C12  CCA   109.35  3.000
 2EH  H12   C12  CCA   108.85  3.000
 2EH  H12A  C12  CBA   109.09  3.000
 2EH  H12   C12  CBA   110.60  3.000
 2EH  CCA   C12  CBA   112.80  3.000
 2EH  H7AA  C7A  CBA   107.89  3.000
 2EH  H7AA  C7A  C8    108.28  3.000
 2EH  CBA   C7A  C8    111.59  3.000
 2EH  H7AA  C7A  C7    107.80  3.000
 2EH  CBA   C7A  C7    110.24  3.000
 2EH  C8    C7A  C7    110.90  3.000
 2EH  HO7C  O7C  C7    108.08  3.000
 2EH  HBAA  CBA  HBA   105.57  3.000
 2EH  HBAA  CBA  C7A   109.09  3.000
 2EH  HBA   CBA  C7A   109.27  3.000
 2EH  HBAA  CBA  C12   107.94  3.000
 2EH  HBA   CBA  C12   109.59  3.000
 2EH  C7A   CBA  C12   114.96  3.000
 2EH  HCAA  CCA  HCA   105.97  3.000
 2EH  HCAA  CCA  CCB   109.57  3.000
 2EH  HCA   CCA  CCB   109.59  3.000
 2EH  HCAA  CCA  C12   109.30  3.000
 2EH  HCA   CCA  C12   109.26  3.000
 2EH  CCB   CCA  C12   112.91  3.000
 2EH  HCBB  CCB  HCBA  107.42  3.000
 2EH  HCBB  CCB  HCB   107.63  3.000
 2EH  HCBA  CCB  HCB   107.61  3.000
 2EH  HCBB  CCB  CCA   111.18  3.000
 2EH  HCBA  CCB  CCA   111.20  3.000
 2EH  HCB   CCB  CCA   111.60  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
 2EH  Var_01  CCA  C12  CBA  C7A   176.86  30.0  1
 2EH  Var_02  CCB  CCA  C12  CBA  -179.06  30.0  3
 2EH  Var_03  HCB  CCB  CCA  C12  -179.86  30.0  3
 2EH  Var_04  H9   C9   C8   C7A   -61.21  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
 2EH  chir_01  C7A  C7  C8  CBA  negativ

