# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:52:36 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: heptane-1,1-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC(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
 DKL  DKL  'heptane-1,1-diol         '  ligand  25  9  .  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_DKL
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
 DKL  C4   C  CH1   0   0.269  -21.2244  -51.0324  -21.7203
 DKL  C5   C  CH2   0  -0.487  -20.3186  -49.9017  -22.1880
 DKL  C6   C  CH2   0  -0.433  -18.8091  -50.1403  -22.1388
 DKL  C7   C  CH2   0  -0.427  -18.1791  -50.0382  -20.7520
 DKL  C8   C  CH2   0  -0.426  -16.6609  -50.2088  -20.7217
 DKL  C9   C  CH2   0  -0.436  -15.8617  -49.1224  -21.4554
 DKL  C10  C  CH3   0  -0.665  -15.4836  -49.4685  -22.8915
 DKL  O4   O  OH1   0  -0.666  -20.9271  -52.1747  -22.4515
 DKL  O3   O  OH1   0  -0.668  -21.0733  -51.3531  -20.3552
 DKL  H1   H  HCH2  0   0.233  -20.6091  -49.6722  -23.2174
 DKL  H2   H  HCH2  0   0.224  -20.5692  -49.0048  -21.6109
 DKL  H3   H  HCH2  0   0.214  -18.5630  -51.1081  -22.5849
 DKL  H4   H  HCH2  0   0.226  -18.3500  -49.3940  -22.7922
 DKL  H5   H  HCH2  0   0.201  -18.4316  -49.0630  -20.3191
 DKL  H6   H  HCH2  0   0.223  -18.6257  -50.7843  -20.0930
 DKL  H7   H  HCH2  0   0.208  -16.3948  -51.1934  -21.1223
 DKL  H8   H  HCH2  0   0.223  -16.3545  -50.2255  -19.6723
 DKL  H9   H  HCH2  0   0.222  -14.9405  -48.9212  -20.9027
 DKL  H10  H  HCH2  0   0.213  -16.4252  -48.1835  -21.4375
 DKL  H11  H  HCH3  0   0.222  -14.8966  -48.6703  -23.3485
 DKL  H12  H  HCH3  0   0.216  -14.8821  -50.3788  -22.9255
 DKL  H13  H  HCH3  0   0.221  -16.3580  -49.6321  -23.5206
 DKL  H14  H  HOH1  0   0.458  -21.6260  -52.8236  -22.3184
 DKL  H15  H  HOH1  0   0.449  -21.2738  -50.5691  -19.8335
 DKL  H16  H  HCH1  0   0.187  -22.2671  -50.7221  -21.9017

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
 DKL  O4   C4   single  1.388  0.020  1.388
 DKL  C10  C9   single  1.525  0.020  1.525
 DKL  C5   C4   single  1.522  0.020  1.522
 DKL  C5   C6   single  1.529  0.020  1.529
 DKL  C4   O3   single  1.410  0.020  1.410
 DKL  C6   C7   single  1.527  0.020  1.527
 DKL  C9   C8   single  1.535  0.020  1.535
 DKL  C8   C7   single  1.528  0.020  1.528
 DKL  C5   H1   single  0.970  0.020  1.090
 DKL  C5   H2   single  0.970  0.020  1.090
 DKL  C6   H3   single  0.970  0.020  1.090
 DKL  C6   H4   single  0.970  0.020  1.090
 DKL  C7   H5   single  0.970  0.020  1.090
 DKL  C7   H6   single  0.970  0.020  1.090
 DKL  C8   H7   single  0.970  0.020  1.090
 DKL  C8   H8   single  0.970  0.020  1.090
 DKL  C9   H9   single  0.970  0.020  1.090
 DKL  C9   H10  single  0.970  0.020  1.090
 DKL  C10  H11  single  0.970  0.020  1.090
 DKL  C10  H12  single  0.970  0.020  1.090
 DKL  C10  H13  single  0.970  0.020  1.090
 DKL  O4   H14  single  0.850  0.020  0.980
 DKL  O3   H15  single  0.850  0.020  0.980
 DKL  C4   H16  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
 DKL  H16  C4   O3   108.93  3.000
 DKL  H16  C4   O4   110.32  3.000
 DKL  O3   C4   O4   107.44  3.000
 DKL  H16  C4   C5   107.64  3.000
 DKL  O3   C4   C5   113.73  3.000
 DKL  O4   C4   C5   108.77  3.000
 DKL  H2   C5   H1   105.26  3.000
 DKL  H2   C5   C6   109.67  3.000
 DKL  H1   C5   C6   108.98  3.000
 DKL  H2   C5   C4   108.06  3.000
 DKL  H1   C5   C4   106.67  3.000
 DKL  C6   C5   C4   117.49  3.000
 DKL  H4   C6   H3   105.41  3.000
 DKL  H4   C6   C7   108.91  3.000
 DKL  H3   C6   C7   109.69  3.000
 DKL  H4   C6   C5   106.79  3.000
 DKL  H3   C6   C5   110.30  3.000
 DKL  C7   C6   C5   115.23  3.000
 DKL  H6   C7   H5   105.99  3.000
 DKL  H6   C7   C8   108.56  3.000
 DKL  H5   C7   C8   108.68  3.000
 DKL  H6   C7   C6   109.51  3.000
 DKL  H5   C7   C6   108.85  3.000
 DKL  C8   C7   C6   114.87  3.000
 DKL  H8   C8   H7   105.61  3.000
 DKL  H8   C8   C9   108.88  3.000
 DKL  H7   C8   C9   109.55  3.000
 DKL  H8   C8   C7   107.41  3.000
 DKL  H7   C8   C7   109.53  3.000
 DKL  C9   C8   C7   115.38  3.000
 DKL  H10  C9   H9   105.52  3.000
 DKL  H10  C9   C10  109.72  3.000
 DKL  H9   C9   C10  108.00  3.000
 DKL  H10  C9   C8   109.33  3.000
 DKL  H9   C9   C8   109.11  3.000
 DKL  C10  C9   C8   114.74  3.000
 DKL  H13  C10  H12  107.40  3.000
 DKL  H13  C10  H11  107.44  3.000
 DKL  H12  C10  H11  107.49  3.000
 DKL  H13  C10  C9   112.27  3.000
 DKL  H12  C10  C9   110.81  3.000
 DKL  H11  C10  C9   111.21  3.000
 DKL  H14  O4   C4   109.04  3.000
 DKL  H15  O3   C4   108.48  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
 DKL  Var_01  C7   C6   C5  C4   -76.99  30.0  3
 DKL  Var_02  C8   C7   C6  C5  -177.09  30.0  3
 DKL  Var_03  O4   C4   C5  C6   -55.86  30.0  3
 DKL  Var_04  C9   C8   C7  C6    64.55  30.0  1
 DKL  Var_05  C10  C9   C8  C7   -95.14  30.0  1
 DKL  Var_06  H11  C10  C9  C8  -178.51  30.0  3

