# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:25:20 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (10E,12Z)-tetradeca-10,12-dien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C/C=C/CCCCCCCCCO
#
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
 M21  M21  (10E,12Z)-tetradeca-10,12-dien-1-ol  ligand  41  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M21
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
 M21  C1    C  CH3   0  -0.715  -7.7822   1.6443  -0.1921
 M21  C2    C  C1    0  -0.240  -7.5075   0.4493   0.6603
 M21  C3    C  C1    0  -0.239  -6.3890  -0.2860   0.6952
 M21  C4    C  C1    0  -0.269  -5.1840  -0.0713  -0.0894
 M21  C5    C  C1    0  -0.205  -4.1050  -0.8572  -0.0114
 M21  C6    C  CH2   0  -0.484  -2.8416  -0.6670  -0.7836
 M21  C7    C  CH2   0  -0.417  -1.6182  -0.5285   0.1239
 M21  C8    C  CH2   0  -0.414  -0.3165  -0.3850  -0.6540
 M21  C9    C  CH2   0  -0.412   0.9085  -0.2891   0.2467
 M21  C10   C  CH2   0  -0.412   2.2134  -0.1401  -0.5253
 M21  C11   C  CH2   0  -0.410   3.4388  -0.0669   0.3772
 M21  C12   C  CH2   0  -0.424   4.7440   0.0729  -0.3958
 M21  C13   C  CH2   0  -0.453   5.9682   0.1365   0.5092
 M21  C14   C  CH2   0  -0.137   7.2552   0.2668  -0.2810
 M21  O     O  OH1   0  -0.676   8.3462   0.3255   0.6143
 M21  H11C  H  HCH3  0   0.239  -6.9916   1.8553  -0.9100
 M21  H12C  H  HCH3  0   0.241  -8.7122   1.5117  -0.7490
 M21  H13C  H  HCH3  0   0.241  -7.9189   2.5368   0.4236
 M21  H2    H  H     0   0.237  -8.3158   0.1559   1.3226
 M21  H3    H  H     0   0.236  -6.3609  -1.1298   1.3785
 M21  H4    H  H     0   0.238  -5.1646   0.7733  -0.7719
 M21  H5    H  H     0   0.236  -4.1205  -1.7031   0.6740
 M21  H61C  H  HCH2  0   0.230  -2.6873  -1.5294  -1.4429
 M21  H62C  H  HCH2  0   0.230  -2.9252   0.2085  -1.4343
 M21  H71C  H  HCH2  0   0.217  -1.7504   0.3369   0.7814
 M21  H72C  H  HCH2  0   0.215  -1.5556  -1.4029   0.7809
 M21  H81C  H  HCH2  0   0.209  -0.2018  -1.2389  -1.3311
 M21  H82C  H  HCH2  0   0.210  -0.3703   0.5033  -1.2933
 M21  H91C  H  HCH2  0   0.208   0.7914   0.5590   0.9305
 M21  H92C  H  HCH2  0   0.208   0.9616  -1.1821   0.8797
 M21  H101  H  HCH2  0   0.207   2.3243  -0.9824  -1.2174
 M21  H102  H  HCH2  0   0.208   2.1667   0.7596  -1.1493
 M21  H111  H  HCH2  0   0.209   3.3319   0.7776   1.0669
 M21  H112  H  HCH2  0   0.208   3.4818  -0.9652   1.0032
 M21  H121  H  HCH2  0   0.211   4.8458  -0.7699  -1.0883
 M21  H122  H  HCH2  0   0.212   4.7020   0.9733  -1.0187
 M21  H131  H  HCH2  0   0.217   5.8731   0.9854   1.1938
 M21  H132  H  HCH2  0   0.217   6.0118  -0.7652   1.1291
 M21  H141  H  HCH2  0   0.187   7.3457  -0.5879  -0.9654
 M21  H142  H  HCH2  0   0.186   7.2044   1.1671  -0.9086
 M21  H     H  HOH1  0   0.451   9.1554   0.3762   0.0983

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
 M21  C1   C2    single  1.493  0.020  1.493
 M21  C2   C3    double  1.339  0.020  1.339
 M21  C3   C4    single  1.454  0.020  1.454
 M21  C4   C5    double  1.337  0.020  1.337
 M21  C5   C6    single  1.493  0.020  1.493
 M21  C6   C7    single  1.530  0.020  1.530
 M21  C7   C8    single  1.523  0.020  1.523
 M21  C8   C9    single  1.524  0.020  1.524
 M21  C9   C10   single  1.523  0.020  1.523
 M21  C10  C11   single  1.524  0.020  1.524
 M21  C11  C12   single  1.523  0.020  1.523
 M21  C12  C13   single  1.524  0.020  1.524
 M21  C13  C14   single  1.516  0.020  1.516
 M21  C14  O     single  1.413  0.020  1.413
 M21  C1   H11C  single  0.970  0.020  1.090
 M21  C1   H12C  single  0.970  0.020  1.090
 M21  C1   H13C  single  0.970  0.020  1.090
 M21  C2   H2    single  0.930  0.020  1.080
 M21  C3   H3    single  0.930  0.020  1.080
 M21  C4   H4    single  0.930  0.020  1.080
 M21  C5   H5    single  0.930  0.020  1.080
 M21  C6   H61C  single  0.970  0.020  1.090
 M21  C6   H62C  single  0.970  0.020  1.090
 M21  C7   H71C  single  0.970  0.020  1.090
 M21  C7   H72C  single  0.970  0.020  1.090
 M21  C8   H81C  single  0.970  0.020  1.090
 M21  C8   H82C  single  0.970  0.020  1.090
 M21  C9   H91C  single  0.970  0.020  1.090
 M21  C9   H92C  single  0.970  0.020  1.090
 M21  C10  H101  single  0.970  0.020  1.090
 M21  C10  H102  single  0.970  0.020  1.090
 M21  C11  H111  single  0.970  0.020  1.090
 M21  C11  H112  single  0.970  0.020  1.090
 M21  C12  H121  single  0.970  0.020  1.090
 M21  C12  H122  single  0.970  0.020  1.090
 M21  C13  H131  single  0.970  0.020  1.090
 M21  C13  H132  single  0.970  0.020  1.090
 M21  C14  H141  single  0.970  0.020  1.090
 M21  C14  H142  single  0.970  0.020  1.090
 M21  O    H     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
 M21  H13C  C1   H12C  106.26  3.000
 M21  H13C  C1   H11C  107.71  3.000
 M21  H12C  C1   H11C  107.81  3.000
 M21  H13C  C1   C2    110.78  3.000
 M21  H12C  C1   C2    110.52  3.000
 M21  H11C  C1   C2    113.45  3.000
 M21  H2    C2   C3    117.24  3.000
 M21  H2    C2   C1    115.32  3.000
 M21  C3    C2   C1    127.44  3.000
 M21  H3    C3   C4    115.65  3.000
 M21  H3    C3   C2    117.69  3.000
 M21  C4    C3   C2    126.67  3.000
 M21  H4    C4   C5    118.64  3.000
 M21  H4    C4   C3    117.96  3.000
 M21  C5    C4   C3    123.40  3.000
 M21  H5    C5   C6    115.89  3.000
 M21  H5    C5   C4    118.81  3.000
 M21  C6    C5   C4    125.30  3.000
 M21  H62C  C6   H61C  106.41  3.000
 M21  H62C  C6   C7    109.97  3.000
 M21  H61C  C6   C7    108.39  3.000
 M21  H62C  C6   C5    110.18  3.000
 M21  H61C  C6   C5    109.27  3.000
 M21  C7    C6   C5    112.43  3.000
 M21  H72C  C7   H71C  106.12  3.000
 M21  H72C  C7   C8    109.42  3.000
 M21  H71C  C7   C8    109.60  3.000
 M21  H72C  C7   C6    109.22  3.000
 M21  H71C  C7   C6    109.35  3.000
 M21  C8    C7   C6    112.89  3.000
 M21  H82C  C8   H81C  106.04  3.000
 M21  H82C  C8   C9    109.47  3.000
 M21  H81C  C8   C9    109.28  3.000
 M21  H82C  C8   C7    109.41  3.000
 M21  H81C  C8   C7    109.37  3.000
 M21  C9    C8   C7    113.02  3.000
 M21  H92C  C9   H91C  105.98  3.000
 M21  H92C  C9   C10   109.32  3.000
 M21  H91C  C9   C10   109.40  3.000
 M21  H92C  C9   C8    109.22  3.000
 M21  H91C  C9   C8    109.38  3.000
 M21  C10   C9   C8    113.28  3.000
 M21  H102  C10  H101  106.01  3.000
 M21  H102  C10  C11   109.40  3.000
 M21  H101  C10  C11   109.25  3.000
 M21  H102  C10  C9    109.41  3.000
 M21  H101  C10  C9    109.36  3.000
 M21  C11   C10  C9    113.17  3.000
 M21  H112  C11  H111  106.03  3.000
 M21  H112  C11  C12   109.36  3.000
 M21  H111  C11  C12   109.41  3.000
 M21  H112  C11  C10   109.30  3.000
 M21  H111  C11  C10   109.36  3.000
 M21  C12   C11  C10   113.14  3.000
 M21  H122  C12  H121  106.05  3.000
 M21  H122  C12  C13   109.52  3.000
 M21  H121  C12  C13   109.44  3.000
 M21  H122  C12  C11   109.33  3.000
 M21  H121  C12  C11   109.25  3.000
 M21  C13   C12  C11   113.01  3.000
 M21  H132  C13  H131  106.74  3.000
 M21  H132  C13  C14   109.40  3.000
 M21  H131  C13  C14   109.46  3.000
 M21  H132  C13  C12   109.51  3.000
 M21  H131  C13  C12   109.51  3.000
 M21  C14   C13  C12   112.09  3.000
 M21  H142  C14  H141  106.58  3.000
 M21  H142  C14  O     111.33  3.000
 M21  H141  C14  O     111.31  3.000
 M21  H142  C14  C13   109.21  3.000
 M21  H141  C14  C13   109.14  3.000
 M21  O     C14  C13   109.21  3.000
 M21  H     O    C14   108.19  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
 M21  Var_01  C4    C3   C2   C1      0.53   0.0  2
 M21  Var_02  C6    C5   C4   C3   -179.23   0.0  2
 M21  Var_03  C5    C4   C3   C2   -179.32  30.0  2
 M21  Var_04  C7    C6   C5   C4    122.59  30.0  3
 M21  Var_05  C8    C7   C6   C5    177.89  30.0  3
 M21  Var_06  C9    C8   C7   C6   -178.26  30.0  3
 M21  Var_07  C10   C9   C8   C7   -179.78  30.0  3
 M21  Var_08  C11   C10  C9   C8   -179.08  30.0  3
 M21  Var_09  C12   C11  C10  C9    179.62  30.0  3
 M21  Var_10  C13   C12  C11  C10  -179.61  30.0  3
 M21  Var_11  C14   C13  C12  C11   179.65  30.0  3
 M21  Var_12  O     C14  C13  C12   179.77  30.0  3
 M21  Var_13  H11C  C1   C2   C3      5.54  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
 M21  plan-1  C1  0.020
 M21  plan-1  C2  0.020
 M21  plan-1  C3  0.020
 M21  plan-1  C4  0.020
 M21  plan-1  H2  0.020
 M21  plan-1  H3  0.020
 M21  plan-2  C3  0.020
 M21  plan-2  C4  0.020
 M21  plan-2  C5  0.020
 M21  plan-2  C6  0.020
 M21  plan-2  H4  0.020
 M21  plan-2  H5  0.020

