# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:41:25 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2E)-3,7-dimethylocta-2,6-dien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\C(C)=C\CO
#
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
 64Z  64Z  (2E)-3,7-dimethylocta-2,6-dien-1-ol  ligand  29  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_64Z
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
 64Z  C1   C  C     0   0.083   3.1774   0.3124   0.0981
 64Z  C2   C  C1    0  -0.258   2.2982  -0.6779   0.2722
 64Z  C3   C  CH2   0  -0.494   0.8565  -0.5721   0.6625
 64Z  C4   C  CH2   0  -0.483  -0.0690  -0.8083  -0.5420
 64Z  C5   C  C     0   0.133  -1.5319  -0.7848  -0.1862
 64Z  C6   C  C1    0  -0.317  -2.3185   0.1834  -0.6644
 64Z  C7   C  CH2   0  -0.208  -3.7810   0.3746  -0.4260
 64Z  C8   C  CH3   0  -0.735  -1.9863  -1.8896   0.7225
 64Z  C9   C  CH3   0  -0.720   2.8733   1.7684   0.2902
 64Z  O    O  OH1   0  -0.675  -3.9639   1.5610   0.3297
 64Z  C    C  CH3   0  -0.705   4.5904   0.0247  -0.3201
 64Z  H1   H  H     0   0.221   2.6445  -1.6915   0.0813
 64Z  H2   H  HCH2  0   0.238   0.6480  -1.3170   1.4356
 64Z  H3   H  HCH2  0   0.236   0.6246   0.4008   1.0994
 64Z  H4   H  HCH2  0   0.237   0.1426  -0.0495  -1.2994
 64Z  H5   H  HCH2  0   0.230   0.1780  -1.7783  -0.9883
 64Z  H6   H  H     0   0.228  -1.8592   0.9340  -1.3035
 64Z  H7   H  HCH2  0   0.203  -4.2868   0.4539  -1.3968
 64Z  H8   H  HCH2  0   0.201  -4.2188  -0.4911   0.0822
 64Z  H9   H  HCH3  0   0.244  -1.6075  -1.7393   1.7360
 64Z  H10  H  HCH3  0   0.246  -3.0679  -1.9778   0.7915
 64Z  H11  H  HCH3  0   0.238  -1.5941  -2.8501   0.3826
 64Z  H12  H  HCH3  0   0.235   3.5165   2.1972   1.0630
 64Z  H13  H  HCH3  0   0.235   3.0824   2.3255  -0.6266
 64Z  H14  H  HCH3  0   0.239   1.8402   1.9652   0.5681
 64Z  H15  H  HOH1  0   0.451  -4.9022   1.7721   0.3228
 64Z  H16  H  HCH3  0   0.235   4.7691  -1.0414  -0.4578
 64Z  H17  H  HCH3  0   0.230   4.8327   0.5325  -1.2573
 64Z  H18  H  HCH3  0   0.230   5.3019   0.3947   0.4231

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
 64Z  C9  C1   single  1.500  0.020  1.500
 64Z  C   C1   single  1.501  0.020  1.501
 64Z  C1  C2   double  1.336  0.020  1.336
 64Z  C2  C3   single  1.497  0.020  1.497
 64Z  C3  C4   single  1.537  0.020  1.537
 64Z  C4  C5   single  1.506  0.020  1.506
 64Z  C8  C5   single  1.501  0.020  1.501
 64Z  C5  C6   double  1.336  0.020  1.336
 64Z  O   C7   single  1.419  0.020  1.419
 64Z  C6  C7   single  1.494  0.020  1.494
 64Z  C2  H1   single  0.930  0.020  1.080
 64Z  C3  H2   single  0.970  0.020  1.090
 64Z  C3  H3   single  0.970  0.020  1.090
 64Z  C4  H4   single  0.970  0.020  1.090
 64Z  C4  H5   single  0.970  0.020  1.090
 64Z  C6  H6   single  0.930  0.020  1.080
 64Z  C7  H7   single  0.970  0.020  1.090
 64Z  C7  H8   single  0.970  0.020  1.090
 64Z  C8  H9   single  0.970  0.020  1.090
 64Z  C8  H10  single  0.970  0.020  1.090
 64Z  C8  H11  single  0.970  0.020  1.090
 64Z  C9  H12  single  0.970  0.020  1.090
 64Z  C9  H13  single  0.970  0.020  1.090
 64Z  C9  H14  single  0.970  0.020  1.090
 64Z  O   H15  single  0.850  0.020  0.980
 64Z  C   H16  single  0.970  0.020  1.090
 64Z  C   H17  single  0.970  0.020  1.090
 64Z  C   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
 64Z  C    C1  C9   114.36  3.000
 64Z  C    C1  C2   120.92  3.000
 64Z  C9   C1  C2   124.72  3.000
 64Z  H1   C2  C3   114.71  3.000
 64Z  H1   C2  C1   117.28  3.000
 64Z  C3   C2  C1   127.98  3.000
 64Z  H3   C3  H2   106.48  3.000
 64Z  H3   C3  C4   108.83  3.000
 64Z  H2   C3  C4   109.54  3.000
 64Z  H3   C3  C2   111.83  3.000
 64Z  H2   C3  C2   108.65  3.000
 64Z  C4   C3  C2   111.38  3.000
 64Z  H5   C4  H4   106.78  3.000
 64Z  H5   C4  C5   109.21  3.000
 64Z  H4   C4  C5   109.94  3.000
 64Z  H5   C4  C3   108.63  3.000
 64Z  H4   C4  C3   108.65  3.000
 64Z  C5   C4  C3   113.42  3.000
 64Z  C8   C5  C6   124.88  3.000
 64Z  C6   C5  C4   119.92  3.000
 64Z  C8   C5  C4   115.19  3.000
 64Z  H6   C6  C7   114.77  3.000
 64Z  H6   C6  C5   117.50  3.000
 64Z  C7   C6  C5   127.73  3.000
 64Z  H8   C7  H7   106.46  3.000
 64Z  H8   C7  O    111.25  3.000
 64Z  H7   C7  O    110.56  3.000
 64Z  H8   C7  C6   111.36  3.000
 64Z  H7   C7  C6   108.62  3.000
 64Z  O    C7  C6   108.56  3.000
 64Z  H11  C8  H10  107.80  3.000
 64Z  H11  C8  H9   106.58  3.000
 64Z  H10  C8  H9   107.29  3.000
 64Z  H11  C8  C5   110.51  3.000
 64Z  H10  C8  C5   113.53  3.000
 64Z  H9   C8  C5   110.82  3.000
 64Z  H14  C9  H13  107.68  3.000
 64Z  H14  C9  H12  107.90  3.000
 64Z  H13  C9  H12  106.29  3.000
 64Z  H14  C9  C1   113.64  3.000
 64Z  H13  C9  C1   110.40  3.000
 64Z  H12  C9  C1   110.62  3.000
 64Z  H15  O   C7   107.79  3.000
 64Z  H18  C   H17  106.34  3.000
 64Z  H18  C   H16  108.07  3.000
 64Z  H17  C   H16  108.05  3.000
 64Z  H18  C   C1   110.99  3.000
 64Z  H17  C   C1   111.01  3.000
 64Z  H16  C   C1   112.15  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
 64Z  Var_01  C9   C1  C2  C3     1.03   0.0  2
 64Z  Var_02  C7   C6  C5  C4  -179.99   0.0  2
 64Z  Var_03  C4   C3  C2  C1   104.50  30.0  3
 64Z  Var_04  C5   C4  C3  C2   176.94  30.0  3
 64Z  Var_05  O    C7  C6  C5   113.31  30.0  3
 64Z  Var_06  H12  C9  C1  C2   120.07  30.0  3
 64Z  Var_07  H16  C   C1  C2     0.48  30.0  3
 64Z  Var_08  H9   C8  C5  C4    71.61  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 64Z  plan-1  C1  0.020
 64Z  plan-1  C2  0.020
 64Z  plan-1  C3  0.020
 64Z  plan-1  C9  0.020
 64Z  plan-1  C   0.020
 64Z  plan-1  H1  0.020
 64Z  plan-2  C4  0.020
 64Z  plan-2  C5  0.020
 64Z  plan-2  C6  0.020
 64Z  plan-2  C7  0.020
 64Z  plan-2  C8  0.020
 64Z  plan-2  H6  0.020

