# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:26:49 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2,4-dimethylpentane-2,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CC(C)(C)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
 KP1  KP1  2,4-dimethylpentane-2,4-diol  ligand  25  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KP1
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
 KP1  CAA  C  CH3   0  -0.662   1.3939   1.1204   0.9873
 KP1  CAH  C  CT    0   0.190   1.3306   0.0446  -0.0955
 KP1  CAB  C  CH3   0  -0.668   2.4308   0.3146  -1.1273
 KP1  OAE  O  OH1   0  -0.673   1.5367  -1.2417   0.4781
 KP1  CAG  C  CH2   0  -0.391  -0.0074  -0.0095  -0.8456
 KP1  CAI  C  CT    0   0.190  -1.3479  -0.0560  -0.0990
 KP1  CAC  C  CH3   0  -0.668  -2.4440  -0.3415  -1.1311
 KP1  CAD  C  CH3   0  -0.661  -1.4137  -1.1179   0.9972
 KP1  OAF  O  OH1   0  -0.673  -1.5579   1.2374   0.4571
 KP1  H1   H  HCH3  0   0.235   0.6984   0.9254   1.8008
 KP1  H2   H  HCH3  0   0.213   2.4021   1.1632   1.4092
 KP1  H3   H  HCH3  0   0.219   1.1677   2.1064   0.5824
 KP1  H4   H  HCH3  0   0.221   2.3131   1.2970  -1.5867
 KP1  H5   H  HCH3  0   0.226   3.4168   0.2929  -0.6559
 KP1  H6   H  HCH3  0   0.228   2.4209  -0.4333  -1.9227
 KP1  H7   H  HOH1  0   0.439   2.3697  -1.2218   0.9617
 KP1  H8   H  HCH2  0   0.226  -0.0478   0.8580  -1.5128
 KP1  H9   H  HCH2  0   0.226   0.0346  -0.8837  -1.5037
 KP1  H10  H  HCH3  0   0.226  -3.4319  -0.3151  -0.6637
 KP1  H11  H  HCH3  0   0.228  -2.4326   0.3954  -1.9367
 KP1  H12  H  HCH3  0   0.221  -2.3228  -1.3299  -1.5765
 KP1  H13  H  HCH3  0   0.220  -1.1832  -2.1083   0.6056
 KP1  H14  H  HCH3  0   0.235  -0.7225  -0.9106   1.8115
 KP1  H15  H  HCH3  0   0.213  -2.4238  -1.1576   1.4146
 KP1  H16  H  HOH1  0   0.439  -2.3921   1.2223   0.9386

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
 KP1  OAF  CAI  single  1.423  0.020  1.423
 KP1  OAE  CAH  single  1.423  0.020  1.423
 KP1  CAI  CAD  single  1.528  0.020  1.528
 KP1  CAI  CAC  single  1.532  0.020  1.532
 KP1  CAI  CAG  single  1.535  0.020  1.535
 KP1  CAH  CAG  single  1.535  0.020  1.535
 KP1  CAH  CAB  single  1.532  0.020  1.532
 KP1  CAH  CAA  single  1.528  0.020  1.528
 KP1  CAA  H1   single  0.970  0.020  1.090
 KP1  CAA  H2   single  0.970  0.020  1.090
 KP1  CAA  H3   single  0.970  0.020  1.090
 KP1  CAB  H4   single  0.970  0.020  1.090
 KP1  CAB  H5   single  0.970  0.020  1.090
 KP1  CAB  H6   single  0.970  0.020  1.090
 KP1  OAE  H7   single  0.850  0.020  0.980
 KP1  CAG  H8   single  0.970  0.020  1.090
 KP1  CAG  H9   single  0.970  0.020  1.090
 KP1  CAC  H10  single  0.970  0.020  1.090
 KP1  CAC  H11  single  0.970  0.020  1.090
 KP1  CAC  H12  single  0.970  0.020  1.090
 KP1  CAD  H13  single  0.970  0.020  1.090
 KP1  CAD  H14  single  0.970  0.020  1.090
 KP1  CAD  H15  single  0.970  0.020  1.090
 KP1  OAF  H16  single  0.850  0.020  0.980

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
 KP1  H3   CAA  H2   107.42  3.000
 KP1  H3   CAA  H1   107.90  3.000
 KP1  H2   CAA  H1   107.93  3.000
 KP1  H3   CAA  CAH  111.42  3.000
 KP1  H2   CAA  CAH  109.83  3.000
 KP1  H1   CAA  CAH  112.16  3.000
 KP1  CAG  CAH  OAE  106.94  3.000
 KP1  CAG  CAH  CAB  107.64  3.000
 KP1  OAE  CAH  CAB  109.06  3.000
 KP1  CAB  CAH  CAA  108.87  3.000
 KP1  CAG  CAH  CAA  114.04  3.000
 KP1  OAE  CAH  CAA  110.17  3.000
 KP1  H6   CAB  H5   107.99  3.000
 KP1  H6   CAB  H4   108.01  3.000
 KP1  H5   CAB  H4   107.27  3.000
 KP1  H6   CAB  CAH  111.30  3.000
 KP1  H5   CAB  CAH  110.71  3.000
 KP1  H4   CAB  CAH  111.39  3.000
 KP1  H7   OAE  CAH  107.99  3.000
 KP1  H9   CAG  H8   105.53  3.000
 KP1  H9   CAG  CAI  107.56  3.000
 KP1  H8   CAG  CAI  106.74  3.000
 KP1  H9   CAG  CAH  106.76  3.000
 KP1  H8   CAG  CAH  107.58  3.000
 KP1  CAI  CAG  CAH  121.64  3.000
 KP1  OAF  CAI  CAD  110.18  3.000
 KP1  CAD  CAI  CAC  108.84  3.000
 KP1  OAF  CAI  CAC  109.08  3.000
 KP1  CAC  CAI  CAG  107.62  3.000
 KP1  CAD  CAI  CAG  114.06  3.000
 KP1  OAF  CAI  CAG  106.94  3.000
 KP1  H12  CAC  H11  108.00  3.000
 KP1  H12  CAC  H10  107.27  3.000
 KP1  H11  CAC  H10  107.98  3.000
 KP1  H12  CAC  CAI  111.37  3.000
 KP1  H11  CAC  CAI  111.33  3.000
 KP1  H10  CAC  CAI  110.73  3.000
 KP1  H15  CAD  H14  107.94  3.000
 KP1  H15  CAD  H13  107.43  3.000
 KP1  H14  CAD  H13  107.93  3.000
 KP1  H15  CAD  CAI  109.81  3.000
 KP1  H14  CAD  CAI  112.17  3.000
 KP1  H13  CAD  CAI  111.39  3.000
 KP1  H16  OAF  CAI  107.99  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
 KP1  Var_01  CAI  CAG  CAH  CAA   -49.89  30.0  3
 KP1  Var_02  OAF  CAI  CAG  CAH    72.33  30.0  2
 KP1  Var_03  H4   CAB  CAH  CAA   -59.35  30.0  3
 KP1  Var_04  H1   CAA  CAH  CAB  -174.37  30.0  3
 KP1  Var_05  H13  CAD  CAI  CAG   -55.57  30.0  3
 KP1  Var_06  H10  CAC  CAI  CAG  -175.97  30.0  3

