# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:51:10 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: hexane-1,1-diol
#   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
 DKF  DKF  'hexane-1,1-diol          '  ligand  22  8  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DKF
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
 DKF  C4   C  CH1   0   0.273  -66.0792  -24.9179  20.7943
 DKF  C5   C  CH2   0  -0.490  -67.2896  -25.8419  20.7397
 DKF  C6   C  CH2   0  -0.437  -67.2399  -27.1097  21.5939
 DKF  C7   C  CH2   0  -0.426  -66.2846  -28.2332  21.1787
 DKF  C8   C  CH2   0  -0.422  -66.7919  -29.1749  20.0867
 DKF  C9   C  CH3   0  -0.665  -66.9892  -28.5555  18.7080
 DKF  O4   O  OH1   0  -0.653  -64.9910  -25.5202  20.1801
 DKF  O3   O  OH1   0  -0.672  -65.7010  -24.5982  22.1154
 DKF  H1   H  HCH2  0   0.227  -68.1461  -25.2474  21.0744
 DKF  H2   H  HCH2  0   0.232  -67.4903  -26.0706  19.6917
 DKF  H3   H  HCH2  0   0.217  -67.0074  -26.8133  22.6198
 DKF  H4   H  HCH2  0   0.215  -68.2543  -27.5207  21.6376
 DKF  H5   H  HCH2  0   0.212  -66.0942  -28.8455  22.0656
 DKF  H6   H  HCH2  0   0.228  -65.3175  -27.8218  20.8861
 DKF  H7   H  HCH2  0   0.205  -67.7316  -29.6320  20.4144
 DKF  H8   H  HCH2  0   0.214  -66.0773  -29.9982  19.9965
 DKF  H9   H  HCH3  0   0.223  -67.2017  -29.3269  17.9658
 DKF  H10  H  HCH3  0   0.217  -67.8232  -27.8542  18.6843
 DKF  H11  H  HCH3  0   0.217  -66.0963  -28.0182  18.3828
 DKF  H12  H  HOH1  0   0.454  -64.3042  -24.8577  20.0476
 DKF  H13  H  HOH1  0   0.449  -66.4106  -24.0889  22.5203
 DKF  H14  H  HCH1  0   0.181  -66.3503  -23.9900  20.2638

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
 DKF  C9  C8   single  1.524  0.020  1.524
 DKF  O4  C4   single  1.387  0.020  1.387
 DKF  C8  C7   single  1.529  0.020  1.529
 DKF  C5  C4   single  1.524  0.020  1.524
 DKF  C5  C6   single  1.530  0.020  1.530
 DKF  C4  O3   single  1.411  0.020  1.411
 DKF  C7  C6   single  1.532  0.020  1.532
 DKF  C5  H1   single  0.970  0.020  1.090
 DKF  C5  H2   single  0.970  0.020  1.090
 DKF  C6  H3   single  0.970  0.020  1.090
 DKF  C6  H4   single  0.970  0.020  1.090
 DKF  C7  H5   single  0.970  0.020  1.090
 DKF  C7  H6   single  0.970  0.020  1.090
 DKF  C8  H7   single  0.970  0.020  1.090
 DKF  C8  H8   single  0.970  0.020  1.090
 DKF  C9  H9   single  0.970  0.020  1.090
 DKF  C9  H10  single  0.970  0.020  1.090
 DKF  C9  H11  single  0.970  0.020  1.090
 DKF  O4  H12  single  0.850  0.020  0.980
 DKF  O3  H13  single  0.850  0.020  0.980
 DKF  C4  H14  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
 DKF  H14  C4  O3   109.01  3.000
 DKF  H14  C4  O4   110.19  3.000
 DKF  O3   C4  O4   107.62  3.000
 DKF  H14  C4  C5   107.32  3.000
 DKF  O3   C4  C5   112.58  3.000
 DKF  O4   C4  C5   110.12  3.000
 DKF  H2   C5  H1   105.28  3.000
 DKF  H2   C5  C6   111.63  3.000
 DKF  H1   C5  C6   107.74  3.000
 DKF  H2   C5  C4   107.91  3.000
 DKF  H1   C5  C4   106.32  3.000
 DKF  C6   C5  C4   117.18  3.000
 DKF  H4   C6  H3   105.15  3.000
 DKF  H4   C6  C7   108.25  3.000
 DKF  H3   C6  C7   108.70  3.000
 DKF  H4   C6  C5   107.65  3.000
 DKF  H3   C6  C5   107.84  3.000
 DKF  C7   C6  C5   118.47  3.000
 DKF  H6   C7  H5   105.91  3.000
 DKF  H6   C7  C8   109.57  3.000
 DKF  H5   C7  C8   106.98  3.000
 DKF  H6   C7  C6   110.42  3.000
 DKF  H5   C7  C6   107.40  3.000
 DKF  C8   C7  C6   116.00  3.000
 DKF  H8   C8  H7   105.72  3.000
 DKF  H8   C8  C9   108.41  3.000
 DKF  H7   C8  C9   109.22  3.000
 DKF  H8   C8  C7   107.80  3.000
 DKF  H7   C8  C7   109.16  3.000
 DKF  C9   C8  C7   116.03  3.000
 DKF  H11  C9  H10  107.62  3.000
 DKF  H11  C9  H9   107.74  3.000
 DKF  H10  C9  H9   106.92  3.000
 DKF  H11  C9  C8   111.32  3.000
 DKF  H10  C9  C8   112.34  3.000
 DKF  H9   C9  C8   110.68  3.000
 DKF  H12  O4  C4   108.76  3.000
 DKF  H13  O3  C4   108.43  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
 DKF  Var_01  C7  C6  C5  C4  -70.68  30.0  3
 DKF  Var_02  C8  C7  C6  C5  -82.13  30.0  1
 DKF  Var_03  O4  C4  C5  C6   69.31  30.0  3
 DKF  Var_04  C9  C8  C7  C6   66.20  30.0  1
 DKF  Var_05  H9  C9  C8  C7  171.26  30.0  3

