# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:39:09 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 6-(dipropylamino)hexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)CCCCCCO
#
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
 96K  96K  6-(dipropylamino)hexan-1-ol  ligand  41  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_96K
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
 96K  N1   N  NT    0  -0.425   1.9894   0.0029  -0.0757
 96K  C2   C  CH2   0  -0.265   0.7025   0.4411  -0.5899
 96K  C3   C  CH2   0  -0.435  -0.4923  -0.1534   0.1432
 96K  C4   C  CH2   0  -0.413  -1.8141   0.3901  -0.3845
 96K  C5   C  CH2   0  -0.424  -3.0273  -0.2287   0.2974
 96K  C6   C  CH2   0  -0.454  -4.3487   0.3129  -0.2327
 96K  C7   C  CH2   0  -0.138  -5.5408  -0.3305   0.4470
 96K  C9   C  CH2   0  -0.269   2.2996  -1.3769  -0.4150
 96K  C10  C  CH2   0  -0.432   3.2696  -2.0179   0.5697
 96K  C12  C  CH2   0  -0.270   3.0551   0.9106  -0.4757
 96K  O8   O  OH1   0  -0.676  -6.7304   0.2126  -0.0866
 96K  C13  C  CH2   0  -0.429   3.1756   2.1311   0.4267
 96K  C14  C  CH3   0  -0.668   4.2791   3.0726  -0.0356
 96K  C11  C  CH3   0  -0.667   3.6372  -3.4399   0.1703
 96K  H1   H  HCH2  0   0.223   0.6478   1.5282  -0.4841
 96K  H2   H  HCH2  0   0.216  -0.4990  -1.2437   0.0499
 96K  H3   H  HCH2  0   0.212  -1.8402   1.4778  -0.2571
 96K  H4   H  HCH2  0   0.213  -2.9981  -1.3156   0.1656
 96K  H5   H  HCH2  0   0.218  -4.3863   1.3969  -0.0847
 96K  H6   H  HCH2  0   0.218  -4.4079   0.1400  -1.3120
 96K  H7   H  HCH2  0   0.186  -5.4966  -1.4181   0.2988
 96K  H8   H  HCH2  0   0.187  -5.4744  -0.1599   1.5300
 96K  H9   H  HCH2  0   0.225   1.3779  -1.9623  -0.4056
 96K  H10  H  HCH2  0   0.217   4.1804  -1.4177   0.6495
 96K  H11  H  HCH2  0   0.225   4.0057   0.3721  -0.4429
 96K  H12  H  HOH1  0   0.451  -7.4746  -0.1969   0.3633
 96K  H13  H  HCH2  0   0.216   2.2270   2.6744   0.4598
 96K  H14  H  HCH3  0   0.217   5.2431   2.5618  -0.0783
 96K  H15  H  HCH3  0   0.218   4.0730   3.4671  -1.0324
 96K  H16  H  HCH3  0   0.230   4.3864   3.9227   0.6383
 96K  H17  H  HCH3  0   0.217   4.0959  -3.4664  -0.8200
 96K  H18  H  HCH3  0   0.229   4.3455  -3.8796   0.8728
 96K  H19  H  HCH3  0   0.217   2.7577  -4.0858   0.1430
 96K  H20  H  HCH2  0   0.185   0.6082   0.2397  -1.6721
 96K  H21  H  HCH2  0   0.213  -0.3979   0.0639   1.2113
 96K  H22  H  HCH2  0   0.211  -1.8775   0.2112  -1.4635
 96K  H23  H  HCH2  0   0.213  -2.9654  -0.0536   1.3769
 96K  H24  H  HCH2  0   0.188   2.6974  -1.4636  -1.4413
 96K  H25  H  HCH2  0   0.215   2.8125  -2.0136   1.5625
 96K  H26  H  HCH2  0   0.192   2.9334   1.2334  -1.5242
 96K  H27  H  HCH2  0   0.214   3.3738   1.7919   1.4467

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
 96K  C7   C6   single  1.516  0.020  1.516
 96K  C7   O8   single  1.412  0.020  1.412
 96K  C6   C5   single  1.523  0.020  1.523
 96K  C5   C4   single  1.523  0.020  1.523
 96K  C4   C3   single  1.524  0.020  1.524
 96K  C3   C2   single  1.523  0.020  1.523
 96K  C2   N1   single  1.453  0.020  1.453
 96K  N1   C9   single  1.454  0.020  1.454
 96K  N1   C12  single  1.456  0.020  1.456
 96K  C9   C10  single  1.524  0.020  1.524
 96K  C12  C13  single  1.523  0.020  1.523
 96K  C10  C11  single  1.522  0.020  1.522
 96K  C13  C14  single  1.522  0.020  1.522
 96K  C2   H1   single  0.970  0.020  1.090
 96K  C3   H2   single  0.970  0.020  1.090
 96K  C4   H3   single  0.970  0.020  1.090
 96K  C5   H4   single  0.970  0.020  1.090
 96K  C6   H5   single  0.970  0.020  1.090
 96K  C6   H6   single  0.970  0.020  1.090
 96K  C7   H7   single  0.970  0.020  1.090
 96K  C7   H8   single  0.970  0.020  1.090
 96K  C9   H9   single  0.970  0.020  1.090
 96K  C10  H10  single  0.970  0.020  1.090
 96K  C12  H11  single  0.970  0.020  1.090
 96K  O8   H12  single  0.850  0.020  0.980
 96K  C13  H13  single  0.970  0.020  1.090
 96K  C14  H14  single  0.970  0.020  1.090
 96K  C14  H15  single  0.970  0.020  1.090
 96K  C14  H16  single  0.970  0.020  1.090
 96K  C11  H17  single  0.970  0.020  1.090
 96K  C11  H18  single  0.970  0.020  1.090
 96K  C11  H19  single  0.970  0.020  1.090
 96K  C2   H20  single  0.970  0.020  1.090
 96K  C3   H21  single  0.970  0.020  1.090
 96K  C4   H22  single  0.970  0.020  1.090
 96K  C5   H23  single  0.970  0.020  1.090
 96K  C9   H24  single  0.970  0.020  1.090
 96K  C10  H25  single  0.970  0.020  1.090
 96K  C12  H26  single  0.970  0.020  1.090
 96K  C13  H27  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
 96K  C12  N1   C9   111.79  3.000
 96K  C12  N1   C2   111.28  3.000
 96K  C9   N1   C2   113.10  3.000
 96K  H20  C2   H1   105.77  3.000
 96K  H20  C2   C3   109.48  3.000
 96K  H1   C2   C3   107.60  3.000
 96K  H20  C2   N1   111.54  3.000
 96K  H1   C2   N1   108.04  3.000
 96K  C3   C2   N1   114.00  3.000
 96K  H21  C3   H2   106.36  3.000
 96K  H21  C3   C4   110.01  3.000
 96K  H2   C3   C4   108.70  3.000
 96K  H21  C3   C2   108.95  3.000
 96K  H2   C3   C2   110.66  3.000
 96K  C4   C3   C2   112.00  3.000
 96K  H22  C4   H3   105.98  3.000
 96K  H22  C4   C5   109.18  3.000
 96K  H3   C4   C5   109.41  3.000
 96K  H22  C4   C3   109.46  3.000
 96K  H3   C4   C3   109.55  3.000
 96K  C5   C4   C3   113.02  3.000
 96K  H23  C5   H4   106.01  3.000
 96K  H23  C5   C6   109.58  3.000
 96K  H4   C5   C6   109.52  3.000
 96K  H23  C5   C4   109.35  3.000
 96K  H4   C5   C4   109.15  3.000
 96K  C6   C5   C4   113.00  3.000
 96K  H6   C6   H5   106.73  3.000
 96K  H6   C6   C7   109.42  3.000
 96K  H5   C6   C7   109.43  3.000
 96K  H6   C6   C5   109.51  3.000
 96K  H5   C6   C5   109.56  3.000
 96K  C7   C6   C5   112.04  3.000
 96K  H8   C7   H7   106.52  3.000
 96K  H8   C7   O8   111.33  3.000
 96K  H7   C7   O8   111.32  3.000
 96K  H8   C7   C6   109.19  3.000
 96K  H7   C7   C6   109.15  3.000
 96K  O8   C7   C6   109.26  3.000
 96K  H24  C9   H9   105.67  3.000
 96K  H24  C9   C10  109.78  3.000
 96K  H9   C9   C10  107.83  3.000
 96K  H24  C9   N1   111.60  3.000
 96K  H9   C9   N1   109.06  3.000
 96K  C10  C9   N1   112.59  3.000
 96K  H25  C10  H10  106.25  3.000
 96K  H25  C10  C11  110.06  3.000
 96K  H10  C10  C11  109.32  3.000
 96K  H25  C10  C9   108.61  3.000
 96K  H10  C10  C9   110.27  3.000
 96K  C11  C10  C9   112.16  3.000
 96K  H26  C12  H11  105.58  3.000
 96K  H26  C12  C13  109.71  3.000
 96K  H11  C12  C13  107.96  3.000
 96K  H26  C12  N1   111.26  3.000
 96K  H11  C12  N1   108.74  3.000
 96K  C13  C12  N1   113.25  3.000
 96K  H12  O8   C7   108.15  3.000
 96K  H27  C13  H13  106.44  3.000
 96K  H27  C13  C14  110.11  3.000
 96K  H13  C13  C14  109.31  3.000
 96K  H27  C13  C12  108.58  3.000
 96K  H13  C13  C12  110.34  3.000
 96K  C14  C13  C12  111.91  3.000
 96K  H16  C14  H15  107.54  3.000
 96K  H16  C14  H14  107.58  3.000
 96K  H15  C14  H14  107.46  3.000
 96K  H16  C14  C13  111.46  3.000
 96K  H15  C14  C13  111.34  3.000
 96K  H14  C14  C13  111.25  3.000
 96K  H19  C11  H18  107.52  3.000
 96K  H19  C11  H17  107.55  3.000
 96K  H18  C11  H17  107.56  3.000
 96K  H19  C11  C10  111.39  3.000
 96K  H18  C11  C10  111.38  3.000
 96K  H17  C11  C10  111.23  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
 96K  Var_01  C4   C3   C2   N1    177.06  30.0  1
 96K  Var_02  C11  C10  C9   N1   -177.37  30.0  3
 96K  Var_03  C14  C13  C12  N1   -178.82  30.0  3
 96K  Var_04  C5   C4   C3   C2    177.83  30.0  1
 96K  Var_05  C10  C9   N1   C2   -154.81  30.0  3
 96K  Var_06  C13  C12  N1   C2     82.94  30.0  3
 96K  Var_07  C6   C5   C4   C3   -179.87  30.0  1
 96K  Var_08  C9   N1   C2   C3     72.67  30.0  3
 96K  Var_09  C7   C6   C5   C4    179.23  30.0  1
 96K  Var_10  O8   C7   C6   C5    179.99  30.0  1
 96K  Var_11  H17  C11  C10  C9     58.95  30.0  3
 96K  Var_12  H14  C14  C13  C12   -57.58  30.0  3

