# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 19:17:32 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: (~{Z})-hexadec-9-enal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC\C=C/CCCCCCCC=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
 81K  81K  "(Z)-hexadec-9-enal"
  ligand  47  17  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_81K
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
 81K  C1   C  C1    0   0.168  14.3626   0.6294  20.6718
 81K  C2   C  CH2   0  -0.569  13.6731   1.7288  19.9290
 81K  C3   C  CH2   0  -0.435  12.9087   1.3631  18.6584
 81K  C4   C  CH2   0  -0.454  13.7132   1.5608  17.3748
 81K  C5   C  CH2   0  -0.434  14.9270   0.6534  17.1951
 81K  C6   C  CH2   0  -0.436  14.6156  -0.8335  17.0362
 81K  C7   C  CH2   0  -0.428  13.7072  -1.2308  15.8747
 81K  C8   C  CH2   0  -0.496  14.2575  -0.9669  14.4643
 81K  C16  C  CH3   0  -0.659   6.5559   0.1146  11.4028
 81K  C15  C  CH2   0  -0.415   7.2731  -0.0943  12.7289
 81K  C14  C  CH2   0  -0.412   8.6569   0.5437  12.7634
 81K  C13  C  CH2   0  -0.418   9.3693   0.3385  14.0950
 81K  C12  C  CH2   0  -0.431  10.7320   1.0171  14.1975
 81K  C11  C  CH2   0  -0.494  11.7801   0.4514  13.2336
 81K  C10  C  C1    0  -0.204  13.1293   1.0596  13.4585
 81K  C9   C  C1    0  -0.223  14.1907   0.4618  14.0001
 81K  O1   O  O     0  -0.377  14.2140  -0.5543  20.4933
 81K  H1   H  H     0   0.195  15.0325   0.9904  21.4744
 81K  H2   H  HCH2  0   0.283  13.0014   2.1748  20.6748
 81K  H3   H  HCH2  0   0.263  14.4143   2.5136  19.7416
 81K  H4   H  HCH2  0   0.237  12.0238   1.9998  18.5983
 81K  H5   H  HCH2  0   0.230  12.5290   0.3407  18.7248
 81K  H6   H  HCH2  0   0.219  14.0508   2.6017  17.3402
 81K  H7   H  HCH2  0   0.238  13.0443   1.4404  16.5190
 81K  H8   H  HCH2  0   0.219  15.6043   0.7750  18.0474
 81K  H9   H  HCH2  0   0.222  15.4932   1.0052  16.3292
 81K  H10  H  HCH2  0   0.224  14.1622  -1.2004  17.9599
 81K  H11  H  HCH2  0   0.213  15.5622  -1.3749  16.9358
 81K  H12  H  HCH2  0   0.223  12.7261  -0.7576  15.9766
 81K  H13  H  HCH2  0   0.223  13.5237  -2.3057  15.9613
 81K  H14  H  HCH2  0   0.235  13.7034  -1.5990  13.7657
 81K  H15  H  HCH2  0   0.227  15.2944  -1.3128  14.4207
 81K  H16  H  HCH3  0   0.224   5.5685  -0.3484  11.4029
 81K  H17  H  HCH3  0   0.215   6.4228   1.1768  11.1895
 81K  H18  H  HCH3  0   0.214   7.1226  -0.3172  10.5757
 81K  H19  H  HCH2  0   0.209   6.6665   0.3146  13.5428
 81K  H20  H  HCH2  0   0.209   7.3666  -1.1657  12.9310
 81K  H21  H  HCH2  0   0.212   9.2559   0.1315  11.9452
 81K  H22  H  HCH2  0   0.205   8.5668   1.6172  12.5621
 81K  H23  H  HCH2  0   0.217   8.7292   0.7157  14.8990
 81K  H24  H  HCH2  0   0.207   9.4879  -0.7345  14.2824
 81K  H25  H  HCH2  0   0.212  10.6205   2.0931  14.0276
 81K  H26  H  HCH2  0   0.233  11.1061   0.9079  15.2196
 81K  H27  H  HCH2  0   0.223  11.8176  -0.6353  13.3477
 81K  H28  H  HCH2  0   0.232  11.4662   0.6429  12.2029
 81K  H29  H  H     0   0.224  13.2241   2.1060  13.1798
 81K  H30  H  H     0   0.228  15.0893   1.0579  14.1244

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
 81K  C16  C15  single  1.522  0.020  1.522
 81K  C15  C14  single  1.524  0.020  1.524
 81K  C14  C13  single  1.524  0.020  1.524
 81K  C13  C12  single  1.526  0.020  1.526
 81K  C12  C11  single  1.532  0.020  1.532
 81K  C11  C10  single  1.497  0.020  1.497
 81K  C10  C9   double  1.333  0.020  1.333
 81K  C9   C8   single  1.504  0.020  1.504
 81K  C8   C7   single  1.537  0.020  1.537
 81K  C7   C6   single  1.527  0.020  1.527
 81K  C6   C5   single  1.527  0.020  1.527
 81K  C5   C4   single  1.526  0.020  1.526
 81K  O1   C1   double  1.206  0.020  1.206
 81K  C4   C3   single  1.528  0.020  1.528
 81K  C1   C2   single  1.495  0.020  1.495
 81K  C3   C2   single  1.527  0.020  1.527
 81K  C1   H1   single  0.930  0.020  1.080
 81K  C2   H2   single  0.970  0.020  1.090
 81K  C2   H3   single  0.970  0.020  1.090
 81K  C3   H4   single  0.970  0.020  1.090
 81K  C3   H5   single  0.970  0.020  1.090
 81K  C4   H6   single  0.970  0.020  1.090
 81K  C4   H7   single  0.970  0.020  1.090
 81K  C5   H8   single  0.970  0.020  1.090
 81K  C5   H9   single  0.970  0.020  1.090
 81K  C6   H10  single  0.970  0.020  1.090
 81K  C6   H11  single  0.970  0.020  1.090
 81K  C7   H12  single  0.970  0.020  1.090
 81K  C7   H13  single  0.970  0.020  1.090
 81K  C8   H14  single  0.970  0.020  1.090
 81K  C8   H15  single  0.970  0.020  1.090
 81K  C16  H16  single  0.970  0.020  1.090
 81K  C16  H17  single  0.970  0.020  1.090
 81K  C16  H18  single  0.970  0.020  1.090
 81K  C15  H19  single  0.970  0.020  1.090
 81K  C15  H20  single  0.970  0.020  1.090
 81K  C14  H21  single  0.970  0.020  1.090
 81K  C14  H22  single  0.970  0.020  1.090
 81K  C13  H23  single  0.970  0.020  1.090
 81K  C13  H24  single  0.970  0.020  1.090
 81K  C12  H25  single  0.970  0.020  1.090
 81K  C12  H26  single  0.970  0.020  1.090
 81K  C11  H27  single  0.970  0.020  1.090
 81K  C11  H28  single  0.970  0.020  1.090
 81K  C10  H29  single  0.930  0.020  1.080
 81K  C9   H30  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
 81K  H1   C1   O1   120.16  3.000
 81K  H1   C1   C2   113.56  3.000
 81K  O1   C1   C2   126.24  3.000
 81K  H3   C2   H2   103.83  3.000
 81K  H3   C2   C3   111.58  3.000
 81K  H2   C2   C3   110.86  3.000
 81K  H3   C2   C1   107.44  3.000
 81K  H2   C2   C1   104.08  3.000
 81K  C3   C2   C1   117.91  3.000
 81K  H5   C3   H4   105.51  3.000
 81K  H5   C3   C4   110.81  3.000
 81K  H4   C3   C4   107.76  3.000
 81K  H5   C3   C2   110.33  3.000
 81K  H4   C3   C2   108.17  3.000
 81K  C4   C3   C2   113.85  3.000
 81K  H7   C4   H6   105.59  3.000
 81K  H7   C4   C5   109.22  3.000
 81K  H6   C4   C5   108.44  3.000
 81K  H7   C4   C3   108.75  3.000
 81K  H6   C4   C3   108.18  3.000
 81K  C5   C4   C3   116.15  3.000
 81K  H9   C5   H8   105.10  3.000
 81K  H9   C5   C6   109.67  3.000
 81K  H8   C5   C6   108.37  3.000
 81K  H9   C5   C4   108.29  3.000
 81K  H8   C5   C4   109.52  3.000
 81K  C6   C5   C4   115.40  3.000
 81K  H11  C6   H10  105.68  3.000
 81K  H11  C6   C7   108.41  3.000
 81K  H10  C6   C7   107.99  3.000
 81K  H11  C6   C5   108.33  3.000
 81K  H10  C6   C5   108.88  3.000
 81K  C7   C6   C5   116.98  3.000
 81K  H13  C7   H12  105.50  3.000
 81K  H13  C7   C8   107.55  3.000
 81K  H12  C7   C8   109.41  3.000
 81K  H13  C7   C6   107.17  3.000
 81K  H12  C7   C6   110.49  3.000
 81K  C8   C7   C6   116.13  3.000
 81K  H15  C8   H14  105.79  3.000
 81K  H15  C8   C9   109.29  3.000
 81K  H14  C8   C9   109.24  3.000
 81K  H15  C8   C7   108.77  3.000
 81K  H14  C8   C7   107.80  3.000
 81K  C9   C8   C7   115.51  3.000
 81K  H18  C16  H17  107.47  3.000
 81K  H18  C16  H16  107.59  3.000
 81K  H17  C16  H16  107.62  3.000
 81K  H18  C16  C15  111.17  3.000
 81K  H17  C16  C15  111.17  3.000
 81K  H16  C16  C15  111.61  3.000
 81K  H20  C15  H19  106.01  3.000
 81K  H20  C15  C14  109.15  3.000
 81K  H19  C15  C14  109.27  3.000
 81K  H20  C15  C16  109.60  3.000
 81K  H19  C15  C16  109.60  3.000
 81K  C14  C15  C16  112.96  3.000
 81K  H22  C14  H21  106.05  3.000
 81K  H22  C14  C13  109.32  3.000
 81K  H21  C14  C13  110.27  3.000
 81K  H22  C14  C15  109.35  3.000
 81K  H21  C14  C15  108.80  3.000
 81K  C13  C14  C15  112.82  3.000
 81K  H24  C13  H23  105.97  3.000
 81K  H24  C13  C12  109.11  3.000
 81K  H23  C13  C12  108.64  3.000
 81K  H24  C13  C14  109.39  3.000
 81K  H23  C13  C14  108.78  3.000
 81K  C12  C13  C14  114.60  3.000
 81K  H26  C12  H25  106.13  3.000
 81K  H26  C12  C11  108.48  3.000
 81K  H25  C12  C11  109.56  3.000
 81K  H26  C12  C13  108.89  3.000
 81K  H25  C12  C13  109.62  3.000
 81K  C11  C12  C13  113.86  3.000
 81K  H28  C11  H27  106.39  3.000
 81K  H28  C11  C10  109.21  3.000
 81K  H27  C11  C10  110.93  3.000
 81K  H28  C11  C12  109.37  3.000
 81K  H27  C11  C12  108.95  3.000
 81K  C10  C11  C12  111.84  3.000
 81K  H29  C10  C9   117.80  3.000
 81K  H29  C10  C11  115.54  3.000
 81K  C9   C10  C11  126.62  3.000
 81K  H30  C9   C10  117.35  3.000
 81K  H30  C9   C8   116.71  3.000
 81K  C10  C9   C8   125.94  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
 81K  Var_01  C11  C10  C9   C8      1.76   0.0  2
 81K  Var_02  C4   C3   C2   C1    -95.71  30.0  2
 81K  Var_03  C5   C4   C3   C2     65.83  30.0  1
 81K  Var_04  C6   C5   C4   C3     65.60  30.0  1
 81K  Var_05  O1   C1   C2   C3    -12.29  30.0  3
 81K  Var_06  C7   C6   C5   C4     58.26  30.0  1
 81K  Var_07  C8   C7   C6   C5     64.50  30.0  1
 81K  Var_08  C9   C8   C7   C6    -77.49  30.0  2
 81K  Var_09  C10  C9   C8   C7    -83.09  30.0  1
 81K  Var_10  C13  C14  C15  C16   179.72  30.0  3
 81K  Var_11  C12  C13  C14  C15  -177.26  30.0  3
 81K  Var_12  C11  C12  C13  C14   -65.22  30.0  3
 81K  Var_13  C10  C11  C12  C13  -174.72  30.0  3
 81K  Var_14  C9   C10  C11  C12   108.20  30.0  3
 81K  Var_15  H29  C10  C9   C8    179.30   0.0  2
 81K  Var_16  H30  C9   C10  C11  -177.89   0.0  2
 81K  Var_17  H4   C3   C2   C1    144.54  30.0  2
 81K  Var_18  H5   C3   C2   C1     29.60  30.0  2
 81K  Var_19  H6   C4   C3   C2    -56.32  30.0  1
 81K  Var_20  H7   C4   C3   C2   -170.53  30.0  1
 81K  Var_21  H8   C5   C4   C3    -56.98  30.0  1
 81K  Var_22  H9   C5   C4   C3   -171.07  30.0  1
 81K  Var_23  H1   C1   C2   C3    170.09  30.0  3
 81K  Var_24  H10  C6   C5   C4    -64.45  30.0  1
 81K  Var_25  H11  C6   C5   C4   -178.92  30.0  1
 81K  Var_26  H2   C2   C3   C4    144.53  30.0  3
 81K  Var_27  H3   C2   C3   C4     29.33  30.0  3
 81K  Var_28  H12  C7   C6   C5    -60.84  30.0  1
 81K  Var_29  H13  C7   C6   C5   -175.30  30.0  1
 81K  Var_30  H4   C3   C4   C5   -174.19  30.0  3
 81K  Var_31  H5   C3   C4   C5    -59.22  30.0  3
 81K  Var_32  H14  C8   C7   C6    160.05  30.0  2
 81K  Var_33  H15  C8   C7   C6     45.78  30.0  2
 81K  Var_34  H6   C4   C5   C6   -172.39  30.0  3
 81K  Var_35  H7   C4   C5   C6    -57.79  30.0  3
 81K  Var_36  H30  C9   C8   C7     96.56  30.0  1
 81K  Var_37  H8   C5   C6   C7   -178.55  30.0  3
 81K  Var_38  H9   C5   C6   C7    -64.33  30.0  3
 81K  Var_39  H10  C6   C7   C8   -172.33  30.0  3
 81K  Var_40  H11  C6   C7   C8    -58.28  30.0  3
 81K  Var_41  H21  C14  C15  C16   -57.57  30.0  3
 81K  Var_42  H22  C14  C15  C16    57.84  30.0  3
 81K  Var_43  H23  C13  C14  C15   -55.45  30.0  3
 81K  Var_44  H24  C13  C14  C15    59.87  30.0  3
 81K  Var_45  H16  C16  C15  C14  -179.88  30.0  3
 81K  Var_46  H17  C16  C15  C14   -59.71  30.0  3
 81K  Var_47  H18  C16  C15  C14    59.98  30.0  3
 81K  Var_48  H25  C12  C13  C14    57.90  30.0  3
 81K  Var_49  H26  C12  C13  C14   173.60  30.0  3
 81K  Var_50  H19  C15  C14  C13    57.43  30.0  1
 81K  Var_51  H20  C15  C14  C13   -58.08  30.0  1
 81K  Var_52  H27  C11  C12  C13   -51.72  30.0  3
 81K  Var_53  H28  C11  C12  C13    64.18  30.0  3
 81K  Var_54  H21  C14  C13  C12    60.86  30.0  2
 81K  Var_55  H22  C14  C13  C12   -55.37  30.0  2
 81K  Var_56  H29  C10  C11  C12   -69.39  30.0  3
 81K  Var_57  H23  C13  C12  C11   172.90  30.0  1
 81K  Var_58  H24  C13  C12  C11    57.80  30.0  1
 81K  Var_59  H25  C12  C11  C10    62.14  30.0  2
 81K  Var_60  H26  C12  C11  C10   -53.31  30.0  2
 81K  Var_61  H14  C8   C9   C10    38.60  30.0  3
 81K  Var_62  H15  C8   C9   C10   153.92  30.0  3
 81K  Var_63  H27  C11  C10  C9    -13.66  30.0  1
 81K  Var_64  H28  C11  C10  C9   -130.60  30.0  1
 81K  Var_65  H12  C7   C8   C9     48.40  30.0  3
 81K  Var_66  H13  C7   C8   C9    162.51  30.0  3
 81K  Var_67  H2   C2   C1   O1    110.95  30.0  3
 81K  Var_68  H3   C2   C1   O1   -139.35  30.0  3
 81K  Var_69  H30  C9   C10  H29    -0.35   0.0  2

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
 81K  plan-1  C8   0.020
 81K  plan-1  C11  0.020
 81K  plan-1  C10  0.020
 81K  plan-1  C9   0.020
 81K  plan-1  H29  0.020
 81K  plan-1  H30  0.020
 81K  plan-2  C1   0.020
 81K  plan-2  C2   0.020
 81K  plan-2  O1   0.020
 81K  plan-2  H1   0.020

