# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:14:42 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (8E,10Z)-hexadeca-8,10-dien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C=C/CCCCCCCO
#
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
 B8M  B8M  (8E,10Z)-hexadeca-8,10-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_B8M
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
 B8M  C16   C  CH3   0  -0.662   7.8551   3.0456   0.0693
 B8M  C15   C  CH2   0  -0.419   7.2894   1.6825   0.4431
 B8M  C14   C  CH2   0  -0.408   6.1767   1.2301  -0.4944
 B8M  C13   C  CH2   0  -0.412   5.5983  -0.1309  -0.1293
 B8M  C12   C  CH2   0  -0.490   4.4754  -0.5692  -1.0730
 B8M  C11   C  C1    0  -0.222   3.9620  -1.9340  -0.7422
 B8M  C10   C  C1    0  -0.251   2.7715  -2.2481  -0.2158
 B8M  C9    C  C1    0  -0.267   1.7114  -1.3190   0.1394
 B8M  C8    C  C1    0  -0.205   0.5430  -1.6975   0.6683
 B8M  C7    C  CH2   0  -0.483  -0.5606  -0.7665   1.0475
 B8M  C6    C  CH2   0  -0.415  -1.8627  -1.0507   0.2963
 B8M  C5    C  CH2   0  -0.413  -2.9837  -0.0974   0.6901
 B8M  C4    C  CH2   0  -0.409  -4.2926  -0.3715  -0.0398
 B8M  C3    C  CH2   0  -0.423  -5.3961   0.6117   0.3303
 B8M  C2    C  CH2   0  -0.452  -6.7067   0.3424  -0.3991
 B8M  C1    C  CH2   0  -0.137  -7.7828   1.3418  -0.0241
 B8M  O     O  OH1   0  -0.676  -8.9631   1.0455  -0.7418
 B8M  H161  H  HCH3  0   0.226   8.6558   3.3489   0.7449
 B8M  H162  H  HCH3  0   0.216   8.2632   3.0381  -0.9434
 B8M  H163  H  HCH3  0   0.216   7.0828   3.8161   0.1058
 B8M  H151  H  HCH2  0   0.211   8.0916   0.9382   0.4400
 B8M  H152  H  HCH2  0   0.211   6.9084   1.7120   1.4687
 B8M  H141  H  HCH2  0   0.209   5.3754   1.9776  -0.4916
 B8M  H142  H  HCH2  0   0.209   6.5573   1.1991  -1.5216
 B8M  H131  H  HCH2  0   0.215   6.3950  -0.8822  -0.1375
 B8M  H132  H  HCH2  0   0.216   5.2143  -0.1039   0.8953
 B8M  H121  H  HCH2  0   0.232   3.6758   0.1743  -1.0538
 B8M  H122  H  HCH2  0   0.232   4.8623  -0.5750  -2.0977
 B8M  H11   H  H     0   0.235   4.6558  -2.7485  -0.9316
 B8M  H10   H  H     0   0.235   2.5622  -3.2966  -0.0221
 B8M  H9    H  H     0   0.238   1.8854  -0.2593  -0.0257
 B8M  H8    H  H     0   0.236   0.3596  -2.7576   0.8350
 B8M  H71C  H  HCH2  0   0.230  -0.7536  -0.8538   2.1231
 B8M  H72C  H  HCH2  0   0.228  -0.2490   0.2671   0.8691
 B8M  H61C  H  HCH2  0   0.217  -1.6812  -0.9784  -0.7806
 B8M  H62C  H  HCH2  0   0.215  -2.1746  -2.0832   0.4871
 B8M  H51C  H  HCH2  0   0.210  -3.1500  -0.1604   1.7711
 B8M  H52C  H  HCH2  0   0.209  -2.6665   0.9322   0.4908
 B8M  H41C  H  HCH2  0   0.209  -4.1211  -0.3330  -1.1210
 B8M  H42C  H  HCH2  0   0.209  -4.6259  -1.3918   0.1796
 B8M  H31C  H  HCH2  0   0.212  -5.5659   0.5738   1.4117
 B8M  H32C  H  HCH2  0   0.211  -5.0582   1.6303   0.1102
 B8M  H21C  H  HCH2  0   0.217  -6.5383   0.3802  -1.4803
 B8M  H22C  H  HCH2  0   0.217  -7.0548  -0.6697  -0.1680
 B8M  H11C  H  HCH2  0   0.187  -7.9536   1.2995   1.0603
 B8M  H12C  H  HCH2  0   0.185  -7.4262   2.3568  -0.2463
 B8M  H     H  HOH1  0   0.451  -9.6407   1.6738  -0.4773

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
 B8M  C16  C15   single  1.522  0.020  1.522
 B8M  C15  C14   single  1.524  0.020  1.524
 B8M  C14  C13   single  1.523  0.020  1.523
 B8M  C13  C12   single  1.531  0.020  1.531
 B8M  C12  C11   single  1.495  0.020  1.495
 B8M  C11  C10   double  1.339  0.020  1.339
 B8M  C10  C9    single  1.454  0.020  1.454
 B8M  C9   C8    double  1.337  0.020  1.337
 B8M  C8   C7    single  1.493  0.020  1.493
 B8M  C7   C6    single  1.530  0.020  1.530
 B8M  C6   C5    single  1.523  0.020  1.523
 B8M  C5   C4    single  1.523  0.020  1.523
 B8M  C4   C3    single  1.524  0.020  1.524
 B8M  C3   C2    single  1.524  0.020  1.524
 B8M  C2   C1    single  1.516  0.020  1.516
 B8M  C1   O     single  1.413  0.020  1.413
 B8M  C16  H161  single  0.970  0.020  1.090
 B8M  C16  H162  single  0.970  0.020  1.090
 B8M  C16  H163  single  0.970  0.020  1.090
 B8M  C15  H151  single  0.970  0.020  1.090
 B8M  C15  H152  single  0.970  0.020  1.090
 B8M  C14  H141  single  0.970  0.020  1.090
 B8M  C14  H142  single  0.970  0.020  1.090
 B8M  C13  H131  single  0.970  0.020  1.090
 B8M  C13  H132  single  0.970  0.020  1.090
 B8M  C12  H121  single  0.970  0.020  1.090
 B8M  C12  H122  single  0.970  0.020  1.090
 B8M  C11  H11   single  0.930  0.020  1.080
 B8M  C10  H10   single  0.930  0.020  1.080
 B8M  C9   H9    single  0.930  0.020  1.080
 B8M  C8   H8    single  0.930  0.020  1.080
 B8M  C7   H71C  single  0.970  0.020  1.090
 B8M  C7   H72C  single  0.970  0.020  1.090
 B8M  C6   H61C  single  0.970  0.020  1.090
 B8M  C6   H62C  single  0.970  0.020  1.090
 B8M  C5   H51C  single  0.970  0.020  1.090
 B8M  C5   H52C  single  0.970  0.020  1.090
 B8M  C4   H41C  single  0.970  0.020  1.090
 B8M  C4   H42C  single  0.970  0.020  1.090
 B8M  C3   H31C  single  0.970  0.020  1.090
 B8M  C3   H32C  single  0.970  0.020  1.090
 B8M  C2   H21C  single  0.970  0.020  1.090
 B8M  C2   H22C  single  0.970  0.020  1.090
 B8M  C1   H11C  single  0.970  0.020  1.090
 B8M  C1   H12C  single  0.970  0.020  1.090
 B8M  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
 B8M  H163  C16  H162  107.48  3.000
 B8M  H163  C16  H161  107.60  3.000
 B8M  H162  C16  H161  107.58  3.000
 B8M  H163  C16  C15   111.15  3.000
 B8M  H162  C16  C15   111.13  3.000
 B8M  H161  C16  C15   111.69  3.000
 B8M  H152  C15  H151  106.03  3.000
 B8M  H152  C15  C14   109.29  3.000
 B8M  H151  C15  C14   109.37  3.000
 B8M  H152  C15  C16   109.59  3.000
 B8M  H151  C15  C16   109.63  3.000
 B8M  C14   C15  C16   112.71  3.000
 B8M  H142  C14  H141  106.01  3.000
 B8M  H142  C14  C13   109.34  3.000
 B8M  H141  C14  C13   109.34  3.000
 B8M  H142  C14  C15   109.36  3.000
 B8M  H141  C14  C15   109.26  3.000
 B8M  C13   C14  C15   113.27  3.000
 B8M  H132  C13  H131  106.20  3.000
 B8M  H132  C13  C12   109.08  3.000
 B8M  H131  C13  C12   109.43  3.000
 B8M  H132  C13  C14   109.61  3.000
 B8M  H131  C13  C14   109.57  3.000
 B8M  C12   C13  C14   112.74  3.000
 B8M  H122  C12  H121  106.18  3.000
 B8M  H122  C12  C11   108.87  3.000
 B8M  H121  C12  C11   111.48  3.000
 B8M  H122  C12  C13   108.61  3.000
 B8M  H121  C12  C13   109.35  3.000
 B8M  C11   C12  C13   112.13  3.000
 B8M  H11   C11  C10   117.41  3.000
 B8M  H11   C11  C12   115.24  3.000
 B8M  C10   C11  C12   127.33  3.000
 B8M  H10   C10  C9    115.64  3.000
 B8M  H10   C10  C11   117.89  3.000
 B8M  C9    C10  C11   126.48  3.000
 B8M  H9    C9   C8    118.43  3.000
 B8M  H9    C9   C10   118.00  3.000
 B8M  C8    C9   C10   123.57  3.000
 B8M  H8    C8   C7    116.35  3.000
 B8M  H8    C8   C9    118.91  3.000
 B8M  C7    C8   C9    124.74  3.000
 B8M  H72C  C7   H71C  106.57  3.000
 B8M  H72C  C7   C6    109.75  3.000
 B8M  H71C  C7   C6    108.49  3.000
 B8M  H72C  C7   C8    109.70  3.000
 B8M  H71C  C7   C8    109.25  3.000
 B8M  C6    C7   C8    112.87  3.000
 B8M  H62C  C6   H61C  106.31  3.000
 B8M  H62C  C6   C5    109.59  3.000
 B8M  H61C  C6   C5    109.57  3.000
 B8M  H62C  C6   C7    109.39  3.000
 B8M  H61C  C6   C7    109.25  3.000
 B8M  C5    C6   C7    112.53  3.000
 B8M  H52C  C5   H51C  106.11  3.000
 B8M  H52C  C5   C4    109.31  3.000
 B8M  H51C  C5   C4    109.39  3.000
 B8M  H52C  C5   C6    109.14  3.000
 B8M  H51C  C5   C6    109.31  3.000
 B8M  C4    C5   C6    113.32  3.000
 B8M  H42C  C4   H41C  106.15  3.000
 B8M  H42C  C4   C3    109.39  3.000
 B8M  H41C  C4   C3    109.29  3.000
 B8M  H42C  C4   C5    109.45  3.000
 B8M  H41C  C4   C5    109.40  3.000
 B8M  C3    C4   C5    112.94  3.000
 B8M  H32C  C3   H31C  106.16  3.000
 B8M  H32C  C3   C2    109.48  3.000
 B8M  H31C  C3   C2    109.46  3.000
 B8M  H32C  C3   C4    109.13  3.000
 B8M  H31C  C3   C4    109.25  3.000
 B8M  C2    C3   C4    113.12  3.000
 B8M  H22C  C2   H21C  106.81  3.000
 B8M  H22C  C2   C1    109.36  3.000
 B8M  H21C  C2   C1    109.31  3.000
 B8M  H22C  C2   C3    109.62  3.000
 B8M  H21C  C2   C3    109.53  3.000
 B8M  C1    C2   C3    112.06  3.000
 B8M  H12C  C1   H11C  106.61  3.000
 B8M  H12C  C1   O     111.23  3.000
 B8M  H11C  C1   O     111.31  3.000
 B8M  H12C  C1   C2    109.18  3.000
 B8M  H11C  C1   C2    109.22  3.000
 B8M  O     C1   C2    109.22  3.000
 B8M  H     O    C1    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
 B8M  Var_01  C9    C10  C11  C12     0.51   0.0  2
 B8M  Var_02  C7    C8   C9   C10   179.75   0.0  2
 B8M  Var_03  C13   C14  C15  C16  -179.82  30.0  3
 B8M  Var_04  C12   C13  C14  C15   179.61  30.0  3
 B8M  Var_05  C11   C12  C13  C14   177.28  30.0  3
 B8M  Var_06  C10   C11  C12  C13   109.72  30.0  3
 B8M  Var_07  C8    C9   C10  C11  -179.73  30.0  2
 B8M  Var_08  C6    C7   C8   C9    120.18  30.0  3
 B8M  Var_09  C5    C6   C7   C8    179.94  30.0  3
 B8M  Var_10  C4    C5   C6   C7   -179.55  30.0  3
 B8M  Var_11  C3    C4   C5   C6   -178.33  30.0  3
 B8M  Var_12  C2    C3   C4   C5    179.92  30.0  3
 B8M  Var_13  C1    C2   C3   C4   -179.43  30.0  3
 B8M  Var_14  O     C1   C2   C3    179.42  30.0  3
 B8M  Var_15  H161  C16  C15  C14  -179.48  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
 B8M  plan-1  C12  0.020
 B8M  plan-1  C11  0.020
 B8M  plan-1  C10  0.020
 B8M  plan-1  C9   0.020
 B8M  plan-1  H11  0.020
 B8M  plan-1  H10  0.020
 B8M  plan-2  C10  0.020
 B8M  plan-2  C9   0.020
 B8M  plan-2  C8   0.020
 B8M  plan-2  C7   0.020
 B8M  plan-2  H9   0.020
 B8M  plan-2  H8   0.020

