# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:04:30 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: octane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(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
 DKO  DKO  'octane-1,1-diol          '  ligand  28  10  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DKO
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
 DKO  C4   C  CH1   0   0.266  -24.4655  -59.4773  20.9358
 DKO  C5   C  CH2   0  -0.481  -25.8317  -59.9073  20.4352
 DKO  C6   C  CH2   0  -0.447  -26.6722  -60.6847  21.4506
 DKO  C7   C  CH2   0  -0.412  -26.3994  -62.1835  21.5652
 DKO  C8   C  CH2   0  -0.422  -26.7568  -62.9800  20.3150
 DKO  C9   C  CH2   0  -0.414  -26.5439  -64.4788  20.4983
 DKO  C10  C  CH2   0  -0.424  -26.9765  -65.3253  19.3038
 DKO  C11  C  CH3   0  -0.666  -26.1497  -65.0918  18.0456
 DKO  O4   O  OH1   0  -0.676  -23.8942  -58.6590  19.9486
 DKO  O3   O  OH1   0  -0.662  -23.6846  -60.6125  21.1841
 DKO  H1   H  HCH2  0   0.229  -25.7155  -60.4762  19.5074
 DKO  H2   H  HCH2  0   0.236  -26.3691  -58.9953  20.1647
 DKO  H3   H  HCH2  0   0.220  -26.5587  -60.2211  22.4360
 DKO  H4   H  HCH2  0   0.220  -27.7262  -60.5539  21.1869
 DKO  H5   H  HCH2  0   0.208  -26.9861  -62.5735  22.4038
 DKO  H6   H  HCH2  0   0.218  -25.3532  -62.3591  21.8216
 DKO  H7   H  HCH2  0   0.215  -26.1661  -62.6248  19.4649
 DKO  H8   H  HCH2  0   0.202  -27.8053  -62.7958  20.0516
 DKO  H9   H  HCH2  0   0.213  -27.0984  -64.8076  21.3834
 DKO  H10  H  HCH2  0   0.205  -25.4871  -64.6696  20.7165
 DKO  H11  H  HCH2  0   0.208  -28.0321  -65.1288  19.0888
 DKO  H12  H  HCH2  0   0.218  -26.9164  -66.3819  19.5786
 DKO  H13  H  HCH3  0   0.226  -26.4669  -65.7516  17.2369
 DKO  H14  H  HCH3  0   0.219  -26.2402  -64.0678  17.6814
 DKO  H15  H  HCH3  0   0.214  -25.0905  -65.2829  18.2303
 DKO  H16  H  HOH1  0   0.451  -23.1500  -58.1796  20.3274
 DKO  H17  H  HOH1  0   0.454  -22.9491  -60.3730  21.7575
 DKO  H18  H  HCH1  0   0.183  -24.5891  -58.9039  21.8672

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
 DKO  C11  C10  single  1.524  0.020  1.524
 DKO  C10  C9   single  1.527  0.020  1.527
 DKO  C8   C9   single  1.525  0.020  1.525
 DKO  C8   C7   single  1.525  0.020  1.525
 DKO  C5   C6   single  1.530  0.020  1.530
 DKO  C5   C4   single  1.517  0.020  1.517
 DKO  O4   C4   single  1.404  0.020  1.404
 DKO  C6   C7   single  1.528  0.020  1.528
 DKO  C4   O3   single  1.400  0.020  1.400
 DKO  C5   H1   single  0.970  0.020  1.090
 DKO  C5   H2   single  0.970  0.020  1.090
 DKO  C6   H3   single  0.970  0.020  1.090
 DKO  C6   H4   single  0.970  0.020  1.090
 DKO  C7   H5   single  0.970  0.020  1.090
 DKO  C7   H6   single  0.970  0.020  1.090
 DKO  C8   H7   single  0.970  0.020  1.090
 DKO  C8   H8   single  0.970  0.020  1.090
 DKO  C9   H9   single  0.970  0.020  1.090
 DKO  C9   H10  single  0.970  0.020  1.090
 DKO  C10  H11  single  0.970  0.020  1.090
 DKO  C10  H12  single  0.970  0.020  1.090
 DKO  C11  H13  single  0.970  0.020  1.090
 DKO  C11  H14  single  0.970  0.020  1.090
 DKO  C11  H15  single  0.970  0.020  1.090
 DKO  O4   H16  single  0.850  0.020  0.980
 DKO  O3   H17  single  0.850  0.020  0.980
 DKO  C4   H18  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
 DKO  H18  C4   O3   109.57  3.000
 DKO  H18  C4   O4   109.70  3.000
 DKO  O3   C4   O4   111.74  3.000
 DKO  H18  C4   C5   109.01  3.000
 DKO  O3   C4   C5   109.33  3.000
 DKO  O4   C4   C5   107.44  3.000
 DKO  H2   C5   H1   106.04  3.000
 DKO  H2   C5   C6   108.55  3.000
 DKO  H1   C5   C6   110.90  3.000
 DKO  H2   C5   C4   106.74  3.000
 DKO  H1   C5   C4   109.36  3.000
 DKO  C6   C5   C4   114.81  3.000
 DKO  H4   C6   H3   105.43  3.000
 DKO  H4   C6   C7   107.90  3.000
 DKO  H3   C6   C7   109.23  3.000
 DKO  H4   C6   C5   107.96  3.000
 DKO  H3   C6   C5   108.97  3.000
 DKO  C7   C6   C5   116.75  3.000
 DKO  H6   C7   H5   106.04  3.000
 DKO  H6   C7   C8   109.47  3.000
 DKO  H5   C7   C8   108.43  3.000
 DKO  H6   C7   C6   110.29  3.000
 DKO  H5   C7   C6   108.13  3.000
 DKO  C8   C7   C6   114.15  3.000
 DKO  H8   C8   H7   105.96  3.000
 DKO  H8   C8   C9   109.11  3.000
 DKO  H7   C8   C9   109.70  3.000
 DKO  H8   C8   C7   109.47  3.000
 DKO  H7   C8   C7   109.92  3.000
 DKO  C9   C8   C7   112.46  3.000
 DKO  H10  C9   H9   105.96  3.000
 DKO  H10  C9   C10  109.43  3.000
 DKO  H9   C9   C10  108.81  3.000
 DKO  H10  C9   C8   109.25  3.000
 DKO  H9   C9   C8   108.76  3.000
 DKO  C10  C9   C8   114.29  3.000
 DKO  H12  C10  H11  106.01  3.000
 DKO  H12  C10  C11  109.01  3.000
 DKO  H11  C10  C11  109.48  3.000
 DKO  H12  C10  C9   108.88  3.000
 DKO  H11  C10  C9   109.11  3.000
 DKO  C11  C10  C9   114.04  3.000
 DKO  H15  C11  H14  107.53  3.000
 DKO  H15  C11  H13  107.55  3.000
 DKO  H14  C11  H13  107.23  3.000
 DKO  H15  C11  C10  111.09  3.000
 DKO  H14  C11  C10  112.01  3.000
 DKO  H13  C11  C10  111.21  3.000
 DKO  H16  O4   C4   109.16  3.000
 DKO  H17  O3   C4   109.27  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
 DKO  Var_01  C7   C6   C5   C4   -83.17  30.0  3
 DKO  Var_02  C8   C7   C6   C5   -65.80  30.0  3
 DKO  Var_03  O4   C4   C5   C6  -173.57  30.0  3
 DKO  Var_04  C9   C8   C7   C6  -176.76  30.0  1
 DKO  Var_05  C10  C9   C8   C7   176.14  30.0  3
 DKO  Var_06  C11  C10  C9   C8    65.76  30.0  1
 DKO  Var_07  H13  C11  C10  C9   177.34  30.0  3

