# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:18:56 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (10E,12Z)-hexadeca-10,12-dienal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC\C=C/C=C/CCCCCCCCC=O
#
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
 B7M  B7M  (10E,12Z)-hexadeca-10,12-dienal  ligand  45  17  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B7M
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
 B7M  O     O  O     0  -0.384  -9.1423  -1.2598   0.4752
 B7M  C16   C  C1    0   0.190  -8.3284  -0.5752  -0.0951
 B7M  C15   C  CH2   0  -0.546  -7.1088   0.0237   0.5282
 B7M  C14   C  CH2   0  -0.436  -5.8520  -0.2755  -0.2904
 B7M  C13   C  CH2   0  -0.410  -4.6098   0.3820   0.2965
 B7M  C12   C  CH2   0  -0.413  -3.3499   0.0979  -0.5108
 B7M  C11   C  CH2   0  -0.412  -2.1001   0.7303   0.0885
 B7M  C10   C  CH2   0  -0.413  -0.8456   0.4805  -0.7388
 B7M  C9    C  CH2   0  -0.414   0.4128   1.0623  -0.1081
 B7M  C8    C  CH2   0  -0.483   1.6591   0.8595  -0.9720
 B7M  C7    C  C1    0  -0.206   2.8946   1.3905  -0.3233
 B7M  C6    C  C1    0  -0.266   3.9580   0.6506   0.0085
 B7M  C5    C  C1    0  -0.251   5.1395   1.1856   0.6646
 B7M  C4    C  C1    0  -0.222   6.2381   0.5000   1.0060
 B7M  C3    C  CH2   0  -0.484   6.5136  -0.9503   0.7666
 B7M  C2    C  CH2   0  -0.419   7.6248  -1.1599  -0.2659
 B7M  C1    C  CH3   0  -0.663   7.9522  -2.6311  -0.4783
 B7M  H151  H  HCH2  0   0.262  -7.2654   1.1091   0.5523
 B7M  H152  H  HCH2  0   0.249  -7.0056  -0.3187   1.5595
 B7M  H141  H  HCH2  0   0.231  -5.7014  -1.3577  -0.3448
 B7M  H142  H  HCH2  0   0.227  -5.9963   0.0682  -1.3195
 B7M  H131  H  HCH2  0   0.214  -4.7676   1.4641   0.3558
 B7M  H132  H  HCH2  0   0.215  -4.4688   0.0378   1.3265
 B7M  H121  H  HCH2  0   0.210  -3.2052  -0.9851  -0.5884
 B7M  H122  H  HCH2  0   0.210  -3.4871   0.4599  -1.5357
 B7M  H111  H  HCH2  0   0.208  -2.2534   1.8098   0.1935
 B7M  H112  H  HCH2  0   0.209  -1.9504   0.3457   1.1034
 B7M  H101  H  HCH2  0   0.210  -0.7113  -0.5973  -0.8804
 B7M  H102  H  HCH2  0   0.210  -0.9829   0.9029  -1.7404
 B7M  H91C  H  HCH2  0   0.214   0.2709   2.1326   0.0751
 B7M  H92C  H  HCH2  0   0.217   0.5758   0.6036   0.8723
 B7M  H81C  H  HCH2  0   0.228   1.7875  -0.2036  -1.1955
 B7M  H82C  H  HCH2  0   0.230   1.5012   1.3628  -1.9330
 B7M  H7    H  H     0   0.236   2.9017   2.4546  -0.0940
 B7M  H6    H  H     0   0.238   3.9418  -0.4103  -0.2239
 B7M  H5    H  H     0   0.236   5.1120   2.2473   0.8944
 B7M  H4    H  H     0   0.235   7.0412   1.0503   1.4879
 B7M  H31C  H  HCH2  0   0.231   6.8203  -1.4159   1.7096
 B7M  H32C  H  HCH2  0   0.231   5.6149  -1.4799   0.4417
 B7M  H21C  H  HCH2  0   0.220   7.3201  -0.7071  -1.2131
 B7M  H22C  H  HCH2  0   0.218   8.5234  -0.6247   0.0546
 B7M  H11C  H  HCH3  0   0.219   8.2957  -3.0975   0.4467
 B7M  H12C  H  HCH3  0   0.218   7.0761  -3.1852  -0.8204
 B7M  H13C  H  HCH3  0   0.229   8.7364  -2.7612  -1.2249
 B7M  HXT   H  H     0   0.180  -8.4497  -0.3377  -1.1688

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
 B7M  O    C16   double  1.207  0.020  1.207
 B7M  C16  C15   single  1.495  0.020  1.495
 B7M  C15  C14   single  1.529  0.020  1.529
 B7M  C14  C13   single  1.523  0.020  1.523
 B7M  C13  C12   single  1.523  0.020  1.523
 B7M  C12  C11   single  1.524  0.020  1.524
 B7M  C11  C10   single  1.523  0.020  1.523
 B7M  C10  C9    single  1.523  0.020  1.523
 B7M  C9   C8    single  1.530  0.020  1.530
 B7M  C8   C7    single  1.493  0.020  1.493
 B7M  C7   C6    double  1.337  0.020  1.337
 B7M  C6   C5    single  1.454  0.020  1.454
 B7M  C5   C4    double  1.339  0.020  1.339
 B7M  C4   C3    single  1.496  0.020  1.496
 B7M  C3   C2    single  1.531  0.020  1.531
 B7M  C2   C1    single  1.522  0.020  1.522
 B7M  C15  H151  single  0.970  0.020  1.090
 B7M  C15  H152  single  0.970  0.020  1.090
 B7M  C14  H141  single  0.970  0.020  1.090
 B7M  C14  H142  single  0.970  0.020  1.090
 B7M  C13  H131  single  0.970  0.020  1.090
 B7M  C13  H132  single  0.970  0.020  1.090
 B7M  C12  H121  single  0.970  0.020  1.090
 B7M  C12  H122  single  0.970  0.020  1.090
 B7M  C11  H111  single  0.970  0.020  1.090
 B7M  C11  H112  single  0.970  0.020  1.090
 B7M  C10  H101  single  0.970  0.020  1.090
 B7M  C10  H102  single  0.970  0.020  1.090
 B7M  C9   H91C  single  0.970  0.020  1.090
 B7M  C9   H92C  single  0.970  0.020  1.090
 B7M  C8   H81C  single  0.970  0.020  1.090
 B7M  C8   H82C  single  0.970  0.020  1.090
 B7M  C7   H7    single  0.930  0.020  1.080
 B7M  C6   H6    single  0.930  0.020  1.080
 B7M  C5   H5    single  0.930  0.020  1.080
 B7M  C4   H4    single  0.930  0.020  1.080
 B7M  C3   H31C  single  0.970  0.020  1.090
 B7M  C3   H32C  single  0.970  0.020  1.090
 B7M  C2   H21C  single  0.970  0.020  1.090
 B7M  C2   H22C  single  0.970  0.020  1.090
 B7M  C1   H11C  single  0.970  0.020  1.090
 B7M  C1   H12C  single  0.970  0.020  1.090
 B7M  C1   H13C  single  0.970  0.020  1.090
 B7M  C16  HXT   single  0.930  0.020  1.080

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
 B7M  HXT   C16  C15   114.08  3.000
 B7M  HXT   C16  O     120.43  3.000
 B7M  C15   C16  O     125.48  3.000
 B7M  H152  C15  H151  107.65  3.000
 B7M  H152  C15  C14   111.50  3.000
 B7M  H151  C15  C14   108.82  3.000
 B7M  H152  C15  C16   110.21  3.000
 B7M  H151  C15  C16   106.81  3.000
 B7M  C14   C15  C16   111.65  3.000
 B7M  H142  C14  H141  106.38  3.000
 B7M  H142  C14  C13   109.53  3.000
 B7M  H141  C14  C13   109.51  3.000
 B7M  H142  C14  C15   109.48  3.000
 B7M  H141  C14  C15   109.47  3.000
 B7M  C13   C14  C15   112.31  3.000
 B7M  H132  C13  H131  106.15  3.000
 B7M  H132  C13  C12   109.48  3.000
 B7M  H131  C13  C12   109.40  3.000
 B7M  H132  C13  C14   109.37  3.000
 B7M  H131  C13  C14   109.26  3.000
 B7M  C12   C13  C14   112.95  3.000
 B7M  H122  C12  H121  106.08  3.000
 B7M  H122  C12  C11   109.49  3.000
 B7M  H121  C12  C11   109.26  3.000
 B7M  H122  C12  C13   109.31  3.000
 B7M  H121  C12  C13   109.34  3.000
 B7M  C11   C12  C13   113.12  3.000
 B7M  H112  C11  H111  106.03  3.000
 B7M  H112  C11  C10   109.45  3.000
 B7M  H111  C11  C10   109.20  3.000
 B7M  H112  C11  C12   109.32  3.000
 B7M  H111  C11  C12   109.39  3.000
 B7M  C10   C11  C12   113.20  3.000
 B7M  H102  C10  H101  106.05  3.000
 B7M  H102  C10  C9    109.56  3.000
 B7M  H101  C10  C9    109.15  3.000
 B7M  H102  C10  C11   109.27  3.000
 B7M  H101  C10  C11   109.42  3.000
 B7M  C9    C10  C11   113.14  3.000
 B7M  H92C  C9   H91C  106.20  3.000
 B7M  H92C  C9   C8    109.20  3.000
 B7M  H91C  C9   C8    109.24  3.000
 B7M  H92C  C9   C10   109.51  3.000
 B7M  H91C  C9   C10   109.60  3.000
 B7M  C8    C9   C10   112.87  3.000
 B7M  H82C  C8   H81C  106.50  3.000
 B7M  H82C  C8   C7    109.68  3.000
 B7M  H81C  C8   C7    109.71  3.000
 B7M  H82C  C8   C9    108.47  3.000
 B7M  H81C  C8   C9    109.86  3.000
 B7M  C7    C8   C9    112.43  3.000
 B7M  H7    C7   C6    118.91  3.000
 B7M  H7    C7   C8    116.40  3.000
 B7M  C6    C7   C8    124.68  3.000
 B7M  H6    C6   C5    117.92  3.000
 B7M  H6    C6   C7    118.39  3.000
 B7M  C5    C6   C7    123.69  3.000
 B7M  H5    C5   C4    117.85  3.000
 B7M  H5    C5   C6    115.75  3.000
 B7M  C4    C5   C6    126.40  3.000
 B7M  H4    C4   C3    115.22  3.000
 B7M  H4    C4   C5    117.40  3.000
 B7M  C3    C4   C5    127.36  3.000
 B7M  H32C  C3   H31C  106.28  3.000
 B7M  H32C  C3   C2    109.27  3.000
 B7M  H31C  C3   C2    108.61  3.000
 B7M  H32C  C3   C4    111.48  3.000
 B7M  H31C  C3   C4    109.02  3.000
 B7M  C2    C3   C4    111.98  3.000
 B7M  H22C  C2   H21C  106.27  3.000
 B7M  H22C  C2   C1    109.70  3.000
 B7M  H21C  C2   C1    109.84  3.000
 B7M  H22C  C2   C3    109.36  3.000
 B7M  H21C  C2   C3    108.98  3.000
 B7M  C1    C2   C3    112.49  3.000
 B7M  H13C  C1   H12C  107.57  3.000
 B7M  H13C  C1   H11C  107.63  3.000
 B7M  H12C  C1   H11C  107.54  3.000
 B7M  H13C  C1   C2    111.44  3.000
 B7M  H12C  C1   C2    111.21  3.000
 B7M  H11C  C1   C2    111.25  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
 B7M  Var_01  C5    C6   C7   C8   -178.70   0.0  2
 B7M  Var_02  C3    C4   C5   C6      1.49   0.0  2
 B7M  Var_03  C14   C15  C16  O     129.56  30.0  3
 B7M  Var_04  C13   C14  C15  C16   177.36  30.0  3
 B7M  Var_05  C12   C13  C14  C15  -179.77  30.0  3
 B7M  Var_06  C11   C12  C13  C14  -178.83  30.0  3
 B7M  Var_07  C10   C11  C12  C13  -178.36  30.0  3
 B7M  Var_08  C9    C10  C11  C12  -177.54  30.0  3
 B7M  Var_09  C8    C9   C10  C11  -177.58  30.0  3
 B7M  Var_10  C7    C8   C9   C10  -177.99  30.0  3
 B7M  Var_11  C6    C7   C8   C9    118.60  30.0  3
 B7M  Var_12  C4    C5   C6   C7   -179.14  30.0  2
 B7M  Var_13  C2    C3   C4   C5    111.18  30.0  3
 B7M  Var_14  C1    C2   C3   C4    177.76  30.0  3
 B7M  Var_15  H11C  C1   C2   C3    -60.56  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
 B7M  plan-1  O    0.020
 B7M  plan-1  C16  0.020
 B7M  plan-1  C15  0.020
 B7M  plan-1  HXT  0.020
 B7M  plan-2  C8   0.020
 B7M  plan-2  C7   0.020
 B7M  plan-2  C6   0.020
 B7M  plan-2  C5   0.020
 B7M  plan-2  H7   0.020
 B7M  plan-2  H6   0.020
 B7M  plan-3  C6   0.020
 B7M  plan-3  C5   0.020
 B7M  plan-3  C4   0.020
 B7M  plan-3  C3   0.020
 B7M  plan-3  H5   0.020
 B7M  plan-3  H4   0.020

