# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:06:52 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (10E,12Z)-hexadeca-10,12-dien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC\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
 BOM  BOM  (10E,12Z)-hexadeca-10,12-dien-1-ol  ligand  47  17  .  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_BOM
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
 BOM  O1    O  OH1   0  -0.676   0.4189  -0.6394   -9.4173
 BOM  C2    C  CH2   0  -0.137   0.7673   0.1232   -8.2803
 BOM  C4    C  CH2   0  -0.453   0.0768  -0.4531   -7.0603
 BOM  C7    C  CH2   0  -0.424   0.4160   0.3206   -5.7922
 BOM  C10   C  CH2   0  -0.409  -0.2610  -0.2431   -4.5493
 BOM  C13   C  CH2   0  -0.411   0.0739   0.5326   -3.2818
 BOM  C16   C  CH2   0  -0.412  -0.5912  -0.0354   -2.0342
 BOM  C19   C  CH2   0  -0.414  -0.2764   0.7578   -0.7725
 BOM  C22   C  CH2   0  -0.416  -0.9220   0.1769    0.4790
 BOM  C25   C  CH2   0  -0.483  -0.6313   1.0046    1.7320
 BOM  C28   C  C1    0  -0.205  -1.2809   0.4466    2.9550
 BOM  C31   C  C1    0  -0.266  -0.6333   0.0612    4.0597
 BOM  C33   C  C1    0  -0.252  -1.2994  -0.4829    5.2320
 BOM  C35   C  C1    0  -0.220  -0.7185  -0.8698    6.3749
 BOM  C37   C  CH2   0  -0.481   0.7340  -0.8184    6.7241
 BOM  C39   C  CH2   0  -0.420   1.0140   0.1341    7.8895
 BOM  C42   C  CH3   0  -0.663   2.4810   0.1363    8.2951
 BOM  HO1   H  HOH1  0   0.451   0.8903  -0.2810  -10.1743
 BOM  H21   H  HCH2  0   0.186   0.4722   1.1750   -8.3992
 BOM  H22   H  HCH2  0   0.187   1.8534   0.1185   -8.1160
 BOM  H41   H  HCH2  0   0.217   0.3685  -1.5012   -6.9384
 BOM  H42   H  HCH2  0   0.217  -1.0070  -0.4428   -7.2156
 BOM  H71   H  HCH2  0   0.211   0.1290   1.3705   -5.9164
 BOM  H72   H  HCH2  0   0.211   1.5014   0.3186   -5.6445
 BOM  H101  H  HCH2  0   0.208   0.0285  -1.2919   -4.4215
 BOM  H102  H  HCH2  0   0.208  -1.3466  -0.2443   -4.6963
 BOM  H131  H  HCH2  0   0.207  -0.2250   1.5792   -3.4078
 BOM  H132  H  HCH2  0   0.207   1.1603   0.5435   -3.1402
 BOM  H161  H  HCH2  0   0.208  -0.2793  -1.0768   -1.8980
 BOM  H162  H  HCH2  0   0.207  -1.6765  -0.0617   -2.1819
 BOM  H191  H  HCH2  0   0.209  -0.6068   1.7941   -0.9042
 BOM  H192  H  HCH2  0   0.209   0.8092   0.8018   -0.6319
 BOM  H221  H  HCH2  0   0.217  -0.5709  -0.8482    0.6323
 BOM  H222  H  HCH2  0   0.214  -2.0053   0.1107    0.3338
 BOM  H251  H  HCH2  0   0.230  -0.9920   2.0263    1.5637
 BOM  H252  H  HCH2  0   0.229   0.4494   1.0784    1.8843
 BOM  H281  H  H     0   0.236  -2.3644   0.3459    2.9198
 BOM  H311  H  H     0   0.236   0.4478   0.1621    4.0870
 BOM  H331  H  H     0   0.235  -2.3793  -0.5775    5.1575
 BOM  H351  H  H     0   0.235  -1.3672  -1.2493    7.1596
 BOM  H371  H  HCH2  0   0.230   1.3441  -0.5280    5.8657
 BOM  H372  H  HCH2  0   0.231   1.0657  -1.8229    7.0100
 BOM  H391  H  HCH2  0   0.218   0.3955  -0.1497    8.7461
 BOM  H392  H  HCH2  0   0.221   0.7045   1.1443    7.6088
 BOM  H421  H  HCH3  0   0.229   2.6644   0.8192    9.1252
 BOM  H422  H  HCH3  0   0.218   2.8054  -0.8585    8.6057
 BOM  H423  H  HCH3  0   0.218   3.1191   0.4463    7.4654

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
 BOM  O1   C2    single  1.413  0.020  1.413
 BOM  O1   HO1   single  0.850  0.020  0.980
 BOM  C2   C4    single  1.516  0.020  1.516
 BOM  C2   H21   single  0.970  0.020  1.090
 BOM  C2   H22   single  0.970  0.020  1.090
 BOM  C4   C7    single  1.524  0.020  1.524
 BOM  C4   H41   single  0.970  0.020  1.090
 BOM  C4   H42   single  0.970  0.020  1.090
 BOM  C7   C10   single  1.523  0.020  1.523
 BOM  C7   H71   single  0.970  0.020  1.090
 BOM  C7   H72   single  0.970  0.020  1.090
 BOM  C10  C13   single  1.523  0.020  1.523
 BOM  C10  H101  single  0.970  0.020  1.090
 BOM  C10  H102  single  0.970  0.020  1.090
 BOM  C13  C16   single  1.524  0.020  1.524
 BOM  C13  H131  single  0.970  0.020  1.090
 BOM  C13  H132  single  0.970  0.020  1.090
 BOM  C16  C19   single  1.523  0.020  1.523
 BOM  C16  H161  single  0.970  0.020  1.090
 BOM  C16  H162  single  0.970  0.020  1.090
 BOM  C19  C22   single  1.523  0.020  1.523
 BOM  C19  H191  single  0.970  0.020  1.090
 BOM  C19  H192  single  0.970  0.020  1.090
 BOM  C22  C25   single  1.530  0.020  1.530
 BOM  C22  H221  single  0.970  0.020  1.090
 BOM  C22  H222  single  0.970  0.020  1.090
 BOM  C25  C28   single  1.493  0.020  1.493
 BOM  C25  H251  single  0.970  0.020  1.090
 BOM  C25  H252  single  0.970  0.020  1.090
 BOM  C28  C31   double  1.337  0.020  1.337
 BOM  C28  H281  single  0.930  0.020  1.080
 BOM  C31  C33   single  1.454  0.020  1.454
 BOM  C31  H311  single  0.930  0.020  1.080
 BOM  C33  C35   double  1.339  0.020  1.339
 BOM  C33  H331  single  0.930  0.020  1.080
 BOM  C35  C37   single  1.495  0.020  1.495
 BOM  C35  H351  single  0.930  0.020  1.080
 BOM  C37  C39   single  1.531  0.020  1.531
 BOM  C37  H371  single  0.970  0.020  1.090
 BOM  C37  H372  single  0.970  0.020  1.090
 BOM  C39  C42   single  1.522  0.020  1.522
 BOM  C39  H391  single  0.970  0.020  1.090
 BOM  C39  H392  single  0.970  0.020  1.090
 BOM  C42  H421  single  0.970  0.020  1.090
 BOM  C42  H422  single  0.970  0.020  1.090
 BOM  C42  H423  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
 BOM  HO1   O1   C2    108.16  3.000
 BOM  H22   C2   H21   106.60  3.000
 BOM  H22   C2   C4    109.17  3.000
 BOM  H21   C2   C4    109.19  3.000
 BOM  H22   C2   O1    111.22  3.000
 BOM  H21   C2   O1    111.31  3.000
 BOM  C4    C2   O1    109.29  3.000
 BOM  H42   C4   H41   106.77  3.000
 BOM  H42   C4   C7    109.49  3.000
 BOM  H41   C4   C7    109.52  3.000
 BOM  H42   C4   C2    109.46  3.000
 BOM  H41   C4   C2    109.40  3.000
 BOM  C7    C4   C2    112.05  3.000
 BOM  H72   C7   H71   106.06  3.000
 BOM  H72   C7   C10   109.25  3.000
 BOM  H71   C7   C10   109.31  3.000
 BOM  H72   C7   C4    109.38  3.000
 BOM  H71   C7   C4    109.51  3.000
 BOM  C10   C7   C4    113.09  3.000
 BOM  H102  C10  H101  106.05  3.000
 BOM  H102  C10  C13   109.28  3.000
 BOM  H101  C10  C13   109.41  3.000
 BOM  H102  C10  C7    109.35  3.000
 BOM  H101  C10  C7    109.39  3.000
 BOM  C13   C10  C7    113.12  3.000
 BOM  H132  C13  H131  106.02  3.000
 BOM  H132  C13  C16   109.32  3.000
 BOM  H131  C13  C16   109.34  3.000
 BOM  H132  C13  C10   109.30  3.000
 BOM  H131  C13  C10   109.31  3.000
 BOM  C16   C13  C10   113.29  3.000
 BOM  H162  C16  H161  106.02  3.000
 BOM  H162  C16  C19   109.20  3.000
 BOM  H161  C16  C19   109.46  3.000
 BOM  H162  C16  C13   109.33  3.000
 BOM  H161  C16  C13   109.38  3.000
 BOM  C19   C16  C13   113.20  3.000
 BOM  H192  C19  H191  106.03  3.000
 BOM  H192  C19  C22   109.26  3.000
 BOM  H191  C19  C22   109.36  3.000
 BOM  H192  C19  C16   109.39  3.000
 BOM  H191  C19  C16   109.31  3.000
 BOM  C22   C19  C16   113.23  3.000
 BOM  H222  C22  H221  106.22  3.000
 BOM  H222  C22  C25   109.23  3.000
 BOM  H221  C22  C25   109.34  3.000
 BOM  H222  C22  C19   109.47  3.000
 BOM  H221  C22  C19   109.65  3.000
 BOM  C25   C22  C19   112.72  3.000
 BOM  H252  C25  H251  106.47  3.000
 BOM  H252  C25  C28   109.94  3.000
 BOM  H251  C25  C28   109.32  3.000
 BOM  H252  C25  C22   109.77  3.000
 BOM  H251  C25  C22   108.42  3.000
 BOM  C28   C25  C22   112.72  3.000
 BOM  H281  C28  C31   118.81  3.000
 BOM  H281  C28  C25   116.17  3.000
 BOM  C31   C28  C25   125.01  3.000
 BOM  H311  C31  C33   118.07  3.000
 BOM  H311  C31  C28   118.42  3.000
 BOM  C33   C31  C28   123.51  3.000
 BOM  H331  C33  C35   117.67  3.000
 BOM  H331  C33  C31   115.63  3.000
 BOM  C35   C33  C31   126.69  3.000
 BOM  H351  C35  C37   115.05  3.000
 BOM  H351  C35  C33   117.28  3.000
 BOM  C37   C35  C33   127.66  3.000
 BOM  H372  C37  H371  106.24  3.000
 BOM  H372  C37  C39   108.44  3.000
 BOM  H371  C37  C39   109.31  3.000
 BOM  H372  C37  C35   108.88  3.000
 BOM  H371  C37  C35   111.61  3.000
 BOM  C39   C37  C35   112.14  3.000
 BOM  H392  C39  H391  106.30  3.000
 BOM  H392  C39  C42   109.88  3.000
 BOM  H391  C39  C42   109.67  3.000
 BOM  H392  C39  C37   109.12  3.000
 BOM  H391  C39  C37   109.35  3.000
 BOM  C42   C39  C37   112.33  3.000
 BOM  H423  C42  H422  107.54  3.000
 BOM  H423  C42  H421  107.60  3.000
 BOM  H422  C42  H421  107.71  3.000
 BOM  H423  C42  C39   111.18  3.000
 BOM  H422  C42  C39   111.16  3.000
 BOM  H421  C42  C39   111.46  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
 BOM  Var_01  C33   C31  C28  C25  -179.78   0.0  2
 BOM  Var_02  C37   C35  C33  C31     0.94   0.0  2
 BOM  Var_03  C7    C4   C2   O1    179.70  30.0  3
 BOM  Var_04  C10   C7   C4   C2   -179.73  30.0  3
 BOM  Var_05  C13   C10  C7   C4   -179.81  30.0  3
 BOM  Var_06  C16   C13  C10  C7   -179.48  30.0  3
 BOM  Var_07  C19   C16  C13  C10  -178.89  30.0  3
 BOM  Var_08  C22   C19  C16  C13  -179.03  30.0  3
 BOM  Var_09  C25   C22  C19  C16  -178.35  30.0  3
 BOM  Var_10  C28   C25  C22  C19   179.14  30.0  3
 BOM  Var_11  C31   C28  C25  C22   121.18  30.0  3
 BOM  Var_12  C35   C33  C31  C28  -178.98  30.0  2
 BOM  Var_13  C39   C37  C35  C33   115.78  30.0  3
 BOM  Var_14  C42   C39  C37  C35   177.09  30.0  3
 BOM  Var_15  H421  C42  C39  C37   179.97  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
 BOM  plan-1  C25   0.020
 BOM  plan-1  C28   0.020
 BOM  plan-1  C31   0.020
 BOM  plan-1  C33   0.020
 BOM  plan-1  H281  0.020
 BOM  plan-1  H311  0.020
 BOM  plan-2  C31   0.020
 BOM  plan-2  C33   0.020
 BOM  plan-2  C35   0.020
 BOM  plan-2  C37   0.020
 BOM  plan-2  H331  0.020
 BOM  plan-2  H351  0.020

