# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:23:26 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1
#
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
 78D  78D  '(6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid'  ligand  47  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_78D
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
 78D  N2   N  NH1    0  -0.483  -6.6782  -1.7426  -0.2417
 78D  C2   C  CH2    0  -0.455  -7.9638   0.8492  -0.1193
 78D  N1   N  NH1    0  -0.470  -8.0399  -1.6036  -0.5738
 78D  C4   C  CH1    0  -0.217  -5.8960  -0.5203  -0.3644
 78D  C5   C  C      0   0.601  -4.5018  -0.7719   0.1614
 78D  C16  C  CH2    0  -0.162  -2.3215   0.1450   0.2835
 78D  C18  C  C1     0  -0.242  -0.2382   1.4804   0.3828
 78D  C15  C  C      0   0.411   9.1671  -1.0397   0.0840
 78D  C17  C  CH2    0  -0.529  -1.6318   1.4254  -0.1550
 78D  C19  C  C1     0  -0.236   0.8644   1.4680  -0.3716
 78D  C1   C  CH2    0  -0.444  -6.5201   0.6936   0.3405
 78D  C3   C  CH2    0  -0.305  -8.7063  -0.4686   0.0513
 78D  C20  C  C1     0  -0.252   2.2162   1.5148   0.1579
 78D  O1   O  O2     0  -0.458  -3.6700   0.1909  -0.2026
 78D  C21  C  C1     0  -0.210   3.3133   1.5029  -0.6055
 78D  O2   O  O      0  -0.447  -4.1867  -1.7083   0.8526
 78D  O5   O  O      0  -0.609   9.6668  -0.0103   0.5787
 78D  C22  C  CH2    0  -0.484   4.7160   1.5237  -0.0972
 78D  C23  C  CH2    0  -0.413   5.4759   0.2372  -0.4279
 78D  C29  C  CH2    0  -0.404   6.9401   0.2905  -0.0092
 78D  C30  C  CH2    0  -0.583   7.6809  -1.0008  -0.3133
 78D  H1   H  HNH1   0   0.347  -6.6274  -2.1020   0.7039
 78D  H2   H  HCH2   0   0.239  -8.4597   1.6400   0.4478
 78D  H3   H  HCH2   0   0.223  -7.9856   1.1508  -1.1718
 78D  H4   H  HCH1   0   0.268  -5.8149  -0.2846  -1.4326
 78D  H6   H  HCH2   0   0.241  -1.8102  -0.7286  -0.1269
 78D  H7   H  HCH2   0   0.238  -2.3190   0.0592   1.3727
 78D  H9   H  H      0   0.246  -0.1361   1.5248   1.4647
 78D  H12  H  HCH2   0   0.252  -1.6206   1.4894  -1.2457
 78D  H13  H  HCH2   0   0.250  -2.2045   2.2800   0.2192
 78D  H18  H  H      0   0.241   0.7648   1.4238  -1.4538
 78D  H19  H  HCH2   0   0.248  -5.9455   1.5955   0.1237
 78D  H20  H  HCH2   0   0.231  -6.4892   0.5403   1.4246
 78D  H21  H  HCH2   0   0.218  -8.8194  -0.6889   1.1182
 78D  H22  H  HCH2   0   0.239  -9.7131  -0.4076  -0.3663
 78D  H26  H  H      0   0.237   2.3200   1.5605   1.2398
 78D  H27  H  H      0   0.237   3.1951   1.4524  -1.6863
 78D  H31  H  HCH2   0   0.228   5.2504   2.3691  -0.5453
 78D  H32  H  HCH2   0   0.229   4.7224   1.6861   0.9846
 78D  H33  H  HCH2   0   0.213   4.9797  -0.6064   0.0629
 78D  H34  H  HCH2   0   0.211   5.4091   0.0426  -1.5041
 78D  H39  H  HCH2   0   0.203   7.4287   1.1286  -0.5148
 78D  H40  H  HCH2   0   0.203   7.0021   0.5097   1.0610
 78D  H41  H  HCH2   0   0.218   7.6092  -1.2207  -1.3854
 78D  H42  H  HCH2   0   0.216   7.1739  -1.8390   0.1786
 78D  OXT  O  OC    -1  -0.635   9.7613  -2.1187  -0.1281
 78D  H5   H  HNH1   0   0.349  -8.1014  -1.5330  -1.5821

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
 78D  C30  C29  single  1.519  0.020  1.519
 78D  C30  C15  single  1.539  0.020  1.539
 78D  C29  C23  single  1.524  0.020  1.524
 78D  C23  C22  single  1.530  0.020  1.530
 78D  C22  C21  single  1.492  0.020  1.492
 78D  C15  O5   deloc   1.247  0.020  1.247
 78D  C21  C20  double  1.337  0.020  1.337
 78D  C20  C19  single  1.453  0.020  1.453
 78D  C19  C18  double  1.336  0.020  1.336
 78D  C18  C17  single  1.495  0.020  1.495
 78D  C17  C16  single  1.519  0.020  1.519
 78D  O2   C5   double  1.206  0.020  1.206
 78D  N2   N1   single  1.408  0.020  1.408
 78D  N2   C4   single  1.456  0.020  1.456
 78D  C16  O1   single  1.434  0.020  1.434
 78D  C5   O1   single  1.323  0.020  1.323
 78D  C5   C4   single  1.511  0.020  1.511
 78D  N1   C3   single  1.457  0.020  1.457
 78D  C4   C1   single  1.536  0.020  1.536
 78D  C3   C2   single  1.522  0.020  1.522
 78D  C1   C2   single  1.523  0.020  1.523
 78D  N2   H1   single  0.890  0.020  1.040
 78D  C2   H2   single  0.970  0.020  1.090
 78D  C2   H3   single  0.970  0.020  1.090
 78D  C4   H4   single  0.970  0.020  1.090
 78D  C16  H6   single  0.970  0.020  1.090
 78D  C16  H7   single  0.970  0.020  1.090
 78D  C18  H9   single  0.930  0.020  1.080
 78D  C17  H12  single  0.970  0.020  1.090
 78D  C17  H13  single  0.970  0.020  1.090
 78D  C19  H18  single  0.930  0.020  1.080
 78D  C1   H19  single  0.970  0.020  1.090
 78D  C1   H20  single  0.970  0.020  1.090
 78D  C3   H21  single  0.970  0.020  1.090
 78D  C3   H22  single  0.970  0.020  1.090
 78D  C20  H26  single  0.930  0.020  1.080
 78D  C21  H27  single  0.930  0.020  1.080
 78D  C22  H31  single  0.970  0.020  1.090
 78D  C22  H32  single  0.970  0.020  1.090
 78D  C23  H33  single  0.970  0.020  1.090
 78D  C23  H34  single  0.970  0.020  1.090
 78D  C29  H39  single  0.970  0.020  1.090
 78D  C29  H40  single  0.970  0.020  1.090
 78D  C30  H41  single  0.970  0.020  1.090
 78D  C30  H42  single  0.970  0.020  1.090
 78D  C15  OXT  deloc   1.250  0.020  1.250
 78D  N1   H5   single  0.890  0.020  1.040

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
 78D  H1   N2   C4   110.45  3.000
 78D  H1   N2   N1   107.68  3.000
 78D  C4   N2   N1   114.62  3.000
 78D  H3   C2   H2   106.90  3.000
 78D  H3   C2   C3   109.66  3.000
 78D  H2   C2   C3   110.31  3.000
 78D  H3   C2   C1   109.70  3.000
 78D  H2   C2   C1   110.34  3.000
 78D  C3   C2   C1   109.88  3.000
 78D  H5   N1   C3   110.19  3.000
 78D  H5   N1   N2   107.48  3.000
 78D  C3   N1   N2   114.70  3.000
 78D  H4   C4   C1   107.88  3.000
 78D  H4   C4   C5   107.84  3.000
 78D  C1   C4   C5   110.29  3.000
 78D  H4   C4   N2   107.58  3.000
 78D  C1   C4   N2   113.98  3.000
 78D  C5   C4   N2   109.05  3.000
 78D  O2   C5   O1   123.94  3.000
 78D  O1   C5   C4   111.29  3.000
 78D  O2   C5   C4   124.74  3.000
 78D  H7   C16  H6   108.09  3.000
 78D  H7   C16  O1   110.03  3.000
 78D  H6   C16  O1   109.77  3.000
 78D  H7   C16  C17  110.67  3.000
 78D  H6   C16  C17  110.69  3.000
 78D  O1   C16  C17  107.59  3.000
 78D  H9   C18  C19  118.99  3.000
 78D  H9   C18  C17  116.54  3.000
 78D  C19  C18  C17  124.47  3.000
 78D  OXT  C15  C30  115.92  3.000
 78D  OXT  C15  O5   126.13  3.000
 78D  C30  C15  O5   117.95  3.000
 78D  H13  C17  H12  107.51  3.000
 78D  H13  C17  C18  109.63  3.000
 78D  H12  C17  C18  110.33  3.000
 78D  H13  C17  C16  108.78  3.000
 78D  H12  C17  C16  110.01  3.000
 78D  C18  C17  C16  110.52  3.000
 78D  H18  C19  C20  116.69  3.000
 78D  H18  C19  C18  119.11  3.000
 78D  C20  C19  C18  124.19  3.000
 78D  H20  C1   H19  107.31  3.000
 78D  H20  C1   C4   109.40  3.000
 78D  H19  C1   C4   110.37  3.000
 78D  H20  C1   C2   109.86  3.000
 78D  H19  C1   C2   110.77  3.000
 78D  C4   C1   C2   109.11  3.000
 78D  H22  C3   H21  106.78  3.000
 78D  H22  C3   N1   107.53  3.000
 78D  H21  C3   N1   107.97  3.000
 78D  H22  C3   C2   111.01  3.000
 78D  H21  C3   C2   109.49  3.000
 78D  N1   C3   C2   113.78  3.000
 78D  H26  C20  C21  119.35  3.000
 78D  H26  C20  C19  116.92  3.000
 78D  C21  C20  C19  123.74  3.000
 78D  C16  O1   C5   118.33  3.000
 78D  H27  C21  C22  116.16  3.000
 78D  H27  C21  C20  118.59  3.000
 78D  C22  C21  C20  125.24  3.000
 78D  H32  C22  H31  106.68  3.000
 78D  H32  C22  C23  109.61  3.000
 78D  H31  C22  C23  108.54  3.000
 78D  H32  C22  C21  110.15  3.000
 78D  H31  C22  C21  109.26  3.000
 78D  C23  C22  C21  112.43  3.000
 78D  H34  C23  H33  106.01  3.000
 78D  H34  C23  C29  109.55  3.000
 78D  H33  C23  C29  109.83  3.000
 78D  H34  C23  C22  109.35  3.000
 78D  H33  C23  C22  109.01  3.000
 78D  C29  C23  C22  112.85  3.000
 78D  H40  C29  H39  105.86  3.000
 78D  H40  C29  C30  109.78  3.000
 78D  H39  C29  C30  109.93  3.000
 78D  H40  C29  C23  109.28  3.000
 78D  H39  C29  C23  109.20  3.000
 78D  C30  C29  C23  112.57  3.000
 78D  H42  C30  H41  104.78  3.000
 78D  H42  C30  C29  109.55  3.000
 78D  H41  C30  C29  109.52  3.000
 78D  H42  C30  C15  108.15  3.000
 78D  H41  C30  C15  108.08  3.000
 78D  C29  C30  C15  116.15  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
 78D  Var_01  C2   C3   N1   N2     50.56  30.0  1
 78D  Var_02  C1   C2   C3   N1    -52.77  30.0  1
 78D  Var_03  C3   N1   N2   C4    -48.61  30.0  1
 78D  Var_04  C3   C2   C1   C4     52.10  30.0  1
 78D  Var_05  C20  C19  C18  C17  -179.67   0.0  2
 78D  Var_06  C22  C21  C20  C19  -178.77   0.0  2
 78D  Var_07  C17  C16  O1   C5   -174.09  30.0  1
 78D  Var_08  C19  C18  C17  C16   115.43  30.0  2
 78D  Var_09  O2   C5   O1   C16    -1.95  30.0  1
 78D  Var_10  C21  C20  C19  C18  -179.95  30.0  2
 78D  Var_11  O1   C16  C17  C18   176.90  30.0  3
 78D  Var_12  C23  C29  C30  C15  -179.68  30.0  3
 78D  Var_13  C23  C22  C21  C20   114.94  30.0  1
 78D  Var_14  C29  C23  C22  C21   175.54  30.0  1
 78D  Var_15  C29  C30  C15  O5     -2.36  30.0  2
 78D  Var_16  C30  C29  C23  C22   178.76  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 78D  chir_01  C4  N2  C5  C1  positiv

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
 78D  plan-1  C15  0.020
 78D  plan-1  O5   0.020
 78D  plan-1  C30  0.020
 78D  plan-1  OXT  0.020
 78D  plan-2  C19  0.020
 78D  plan-2  C20  0.020
 78D  plan-2  C21  0.020
 78D  plan-2  C22  0.020
 78D  plan-2  H26  0.020
 78D  plan-2  H27  0.020
 78D  plan-3  C18  0.020
 78D  plan-3  C17  0.020
 78D  plan-3  C19  0.020
 78D  plan-3  C20  0.020
 78D  plan-3  H9   0.020
 78D  plan-3  H18  0.020
 78D  plan-4  C4   0.020
 78D  plan-4  C5   0.020
 78D  plan-4  O1   0.020
 78D  plan-4  O2   0.020

