# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 06:00:23 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C)[C@@H](OC)[C@@H](C)C(O)=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
 78F  78F  '(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid'  ligand  61  28  .  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_78F
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
 78F  C1   C  CH1    0  -0.368    6.5808   1.3153   0.5949
 78F  C2   C  CH1    0   0.102    5.6799   0.2079   0.0474
 78F  C3   C  CH1    0  -0.296    4.2215   0.2898   0.5282
 78F  C4   C  CH1    0   0.043    3.3937  -0.9145   0.0593
 78F  C5   C  C1     0  -0.235    1.9918  -0.8667   0.5894
 78F  C6   C  CH2    0  -0.428   -7.8283  -0.9219  -0.2086
 78F  C7   C  CH2    0  -0.460   -9.2476  -1.2220   0.2623
 78F  C8   C  CH2    0  -0.296  -10.1707  -0.0379  -0.0093
 78F  N2   N  NH1    0  -0.464   -9.6292   1.2120   0.4968
 78F  N3   N  NH1    0  -0.490   -8.3620   1.4366  -0.0834
 78F  C9   C  CH1    0  -0.210   -7.3778   0.4472   0.3170
 78F  C10  C  C      0   0.599   -6.0220   0.8235  -0.2375
 78F  O1   O  O2     0  -0.458   -5.1009  -0.0555   0.1244
 78F  O2   O  O      0  -0.445   -5.7967   1.7938  -0.9157
 78F  C25  C  CH2    0  -0.160   -3.7584   0.1262  -0.3432
 78F  C26  C  CH2    0  -0.530   -2.9488  -1.0626   0.1447
 78F  C27  C  C1     0  -0.235   -1.5547  -1.0211  -0.3909
 78F  C28  C  C1     0  -0.238   -0.4568  -0.9286   0.3642
 78F  C29  C  C1     0  -0.239    0.8944  -0.9290  -0.1680
 78F  C30  C  C      0   0.424    8.0163   1.1429   0.0551
 78F  O6   O  O      0  -0.617    8.5640   0.0393   0.2605
 78F  C31  C  CH3    0  -0.679    6.6110   1.3251   2.1230
 78F  C32  C  CH3    0  -0.672    3.5470   1.5938   0.1117
 78F  O7   O  O2     0  -0.493    4.0340  -2.0893   0.5273
 78F  O8   O  O2     0  -0.510    5.7202   0.2736  -1.3725
 78F  C33  C  CH3    0  -0.400    3.5716  -3.2711  -0.0762
 78F  C34  C  CH3    0  -0.408    6.1448  -0.8996  -2.0184
 78F  H1   H  HCH1   0   0.201    6.2085   2.2853   0.2514
 78F  H2   H  HCH1   0   0.210    6.1034  -0.7431   0.3873
 78F  H3   H  HCH1   0   0.228    4.2334   0.2482   1.6237
 78F  H4   H  HCH1   0   0.212    3.3564  -0.9199  -1.0425
 78F  H5   H  H      0   0.245    1.8914  -0.8021   1.6718
 78F  H9   H  HCH2   0   0.239   -9.6240  -2.1227  -0.2274
 78F  H10  H  HCH2   0   0.221   -9.2370  -1.4277   1.3379
 78F  H11  H  HCH2   0   0.222  -10.3328   0.0760  -1.0843
 78F  H12  H  HCH2   0   0.237  -11.1468  -0.1969   0.4531
 78F  H13  H  HNH1   0   0.361   -8.0696   2.3721   0.1639
 78F  H14  H  HCH1   0   0.248   -7.2729   0.3806   1.4148
 78F  H32  H  HCH2   0   0.239   -3.7471   0.1811  -1.4345
 78F  H33  H  HCH2   0   0.241   -3.3500   1.0603   0.0483
 78F  H34  H  HCH2   0   0.253   -2.9357  -1.0823   1.2369
 78F  H35  H  HCH2   0   0.252   -3.4374  -1.9820  -0.1943
 78F  H36  H  H      0   0.249   -1.4474  -1.0818  -1.4716
 78F  H37  H  H      0   0.244   -0.5579  -0.8675   1.4452
 78F  H38  H  H      0   0.243    0.9977  -0.9965  -1.2487
 78F  H39  H  HCH3   0   0.229    7.3564   2.0321   2.4922
 78F  H40  H  HCH3   0   0.223    5.6533   1.6235   2.5525
 78F  H41  H  HCH3   0   0.217    6.8642   0.3407   2.5215
 78F  H42  H  HCH3   0   0.235    2.5263   1.6536   0.4887
 78F  H43  H  HCH3   0   0.235    4.0838   2.4585   0.5019
 78F  H44  H  HCH3   0   0.221    3.5023   1.6920  -0.9741
 78F  H45  H  HCH3   0   0.231    4.1479  -4.0996   0.3348
 78F  H46  H  HCH3   0   0.209    2.5106  -3.4583   0.1181
 78F  H47  H  HCH3   0   0.200    3.7153  -3.2575  -1.1637
 78F  H48  H  HCH3   0   0.208    7.1269  -1.2299  -1.6666
 78F  H49  H  HCH3   0   0.201    5.4419  -1.7305  -1.8943
 78F  H50  H  HCH3   0   0.218    6.2179  -0.6828  -3.0851
 78F  H6   H  HNH1   0   0.331   -9.5400   1.1303   1.5106
 78F  OXT  O  OC    -1  -0.617    8.5369   2.1268  -0.5100
 78F  H7   H  HCH2   0   0.248   -7.1445  -1.7007   0.1295
 78F  H8   H  HCH2   0   0.231   -7.7945  -0.9059  -1.3021

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
 78F  C26  C25  single  1.519  0.020  1.519
 78F  C26  C27  single  1.494  0.020  1.494
 78F  C25  O1   single  1.433  0.020  1.433
 78F  C27  C28  double  1.336  0.020  1.336
 78F  C33  O7   single  1.405  0.020  1.405
 78F  C28  C29  single  1.452  0.020  1.452
 78F  C29  C5   double  1.335  0.020  1.335
 78F  O1   C10  single  1.324  0.020  1.324
 78F  O7   C4   single  1.417  0.020  1.417
 78F  C5   C4   single  1.500  0.020  1.500
 78F  O2   C10  double  1.205  0.020  1.205
 78F  C10  C9   single  1.512  0.020  1.512
 78F  C4   C3   single  1.535  0.020  1.535
 78F  C9   C6   single  1.534  0.020  1.534
 78F  C9   N3   single  1.452  0.020  1.452
 78F  C3   C32  single  1.526  0.020  1.526
 78F  C3   C2   single  1.538  0.020  1.538
 78F  C6   C7   single  1.525  0.020  1.525
 78F  C34  O8   single  1.405  0.020  1.405
 78F  N3   N2   single  1.412  0.020  1.412
 78F  C2   O8   single  1.422  0.020  1.422
 78F  C2   C1   single  1.529  0.020  1.529
 78F  C7   C8   single  1.526  0.020  1.526
 78F  N2   C8   single  1.453  0.020  1.453
 78F  C1   C31  single  1.529  0.020  1.529
 78F  C1   C30  single  1.543  0.020  1.543
 78F  C30  O6   deloc   1.249  0.020  1.249
 78F  C1   H1   single  0.970  0.020  1.090
 78F  C2   H2   single  0.970  0.020  1.090
 78F  C3   H3   single  0.970  0.020  1.090
 78F  C4   H4   single  0.970  0.020  1.090
 78F  C5   H5   single  0.930  0.020  1.080
 78F  C6   H7   single  0.970  0.020  1.090
 78F  C6   H8   single  0.970  0.020  1.090
 78F  C7   H9   single  0.970  0.020  1.090
 78F  C7   H10  single  0.970  0.020  1.090
 78F  C8   H11  single  0.970  0.020  1.090
 78F  C8   H12  single  0.970  0.020  1.090
 78F  N3   H13  single  0.890  0.020  1.040
 78F  C9   H14  single  0.970  0.020  1.090
 78F  C25  H32  single  0.970  0.020  1.090
 78F  C25  H33  single  0.970  0.020  1.090
 78F  C26  H34  single  0.970  0.020  1.090
 78F  C26  H35  single  0.970  0.020  1.090
 78F  C27  H36  single  0.930  0.020  1.080
 78F  C28  H37  single  0.930  0.020  1.080
 78F  C29  H38  single  0.930  0.020  1.080
 78F  C31  H39  single  0.970  0.020  1.090
 78F  C31  H40  single  0.970  0.020  1.090
 78F  C31  H41  single  0.970  0.020  1.090
 78F  C32  H42  single  0.970  0.020  1.090
 78F  C32  H43  single  0.970  0.020  1.090
 78F  C32  H44  single  0.970  0.020  1.090
 78F  C33  H45  single  0.970  0.020  1.090
 78F  C33  H46  single  0.970  0.020  1.090
 78F  C33  H47  single  0.970  0.020  1.090
 78F  C34  H48  single  0.970  0.020  1.090
 78F  C34  H49  single  0.970  0.020  1.090
 78F  C34  H50  single  0.970  0.020  1.090
 78F  N2   H6   single  0.890  0.020  1.040
 78F  C30  OXT  deloc   1.248  0.020  1.248

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
 78F  H1   C1   C31  108.35  3.000
 78F  H1   C1   C30  107.80  3.000
 78F  C31  C1   C30  109.39  3.000
 78F  H1   C1   C2   109.22  3.000
 78F  C30  C1   C2   110.00  3.000
 78F  C31  C1   C2   111.98  3.000
 78F  H2   C2   O8   109.82  3.000
 78F  H2   C2   C3   108.42  3.000
 78F  O8   C2   C3   109.67  3.000
 78F  H2   C2   C1   106.86  3.000
 78F  O8   C2   C1   107.90  3.000
 78F  C3   C2   C1   114.10  3.000
 78F  H3   C3   C32  108.06  3.000
 78F  H3   C3   C4   106.34  3.000
 78F  C32  C3   C4   110.41  3.000
 78F  H3   C3   C2   107.46  3.000
 78F  C32  C3   C2   112.29  3.000
 78F  C4   C3   C2   111.98  3.000
 78F  H4   C4   O7   109.95  3.000
 78F  H4   C4   C5   108.77  3.000
 78F  O7   C4   C5   109.39  3.000
 78F  H4   C4   C3   109.11  3.000
 78F  C5   C4   C3   111.79  3.000
 78F  O7   C4   C3   107.81  3.000
 78F  H5   C5   C29  119.40  3.000
 78F  H5   C5   C4   116.07  3.000
 78F  C29  C5   C4   124.51  3.000
 78F  H8   C6   H7   107.51  3.000
 78F  H8   C6   C9   108.68  3.000
 78F  H7   C6   C9   110.31  3.000
 78F  H8   C6   C7   109.89  3.000
 78F  H7   C6   C7   110.33  3.000
 78F  C9   C6   C7   110.06  3.000
 78F  H10  C7   H9   106.79  3.000
 78F  H10  C7   C8   109.06  3.000
 78F  H9   C7   C8   110.60  3.000
 78F  H10  C7   C6   109.34  3.000
 78F  H9   C7   C6   110.15  3.000
 78F  C8   C7   C6   110.81  3.000
 78F  H12  C8   H11  107.41  3.000
 78F  H12  C8   N2   108.12  3.000
 78F  H11  C8   N2   107.95  3.000
 78F  H12  C8   C7   110.64  3.000
 78F  H11  C8   C7   110.22  3.000
 78F  N2   C8   C7   112.34  3.000
 78F  H6   N2   N3   110.03  3.000
 78F  H6   N2   C8   108.03  3.000
 78F  N3   N2   C8   109.16  3.000
 78F  H13  N3   C9   111.53  3.000
 78F  H13  N3   N2   107.84  3.000
 78F  C9   N3   N2   112.75  3.000
 78F  H14  C9   C10  107.11  3.000
 78F  H14  C9   N3   112.30  3.000
 78F  C10  C9   N3   109.70  3.000
 78F  H14  C9   C6   108.33  3.000
 78F  N3   C9   C6   108.34  3.000
 78F  C10  C9   C6   111.08  3.000
 78F  O2   C10  O1   123.95  3.000
 78F  O2   C10  C9   125.05  3.000
 78F  O1   C10  C9   111.00  3.000
 78F  C25  O1   C10  118.58  3.000
 78F  H33  C25  H32  108.13  3.000
 78F  H33  C25  C26  110.79  3.000
 78F  H32  C25  C26  110.78  3.000
 78F  H33  C25  O1   109.98  3.000
 78F  H32  C25  O1   109.99  3.000
 78F  C26  C25  O1   107.17  3.000
 78F  H35  C26  H34  107.44  3.000
 78F  H35  C26  C27  109.20  3.000
 78F  H34  C26  C27  110.35  3.000
 78F  H35  C26  C25  108.65  3.000
 78F  H34  C26  C25  109.98  3.000
 78F  C27  C26  C25  111.13  3.000
 78F  H36  C27  C28  118.97  3.000
 78F  H36  C27  C26  116.53  3.000
 78F  C28  C27  C26  124.49  3.000
 78F  H37  C28  C29  116.79  3.000
 78F  H37  C28  C27  119.31  3.000
 78F  C29  C28  C27  123.89  3.000
 78F  H38  C29  C28  116.91  3.000
 78F  H38  C29  C5   119.25  3.000
 78F  C28  C29  C5   123.85  3.000
 78F  OXT  C30  O6   126.01  3.000
 78F  OXT  C30  C1   117.27  3.000
 78F  O6   C30  C1   116.68  3.000
 78F  H41  C31  H40  107.84  3.000
 78F  H41  C31  H39  107.59  3.000
 78F  H40  C31  H39  106.81  3.000
 78F  H41  C31  C1   111.33  3.000
 78F  H40  C31  C1   112.20  3.000
 78F  H39  C31  C1   110.84  3.000
 78F  H44  C32  H43  107.77  3.000
 78F  H44  C32  H42  107.51  3.000
 78F  H43  C32  H42  107.09  3.000
 78F  H44  C32  C3   111.51  3.000
 78F  H43  C32  C3   111.25  3.000
 78F  H42  C32  C3   111.49  3.000
 78F  C33  O7   C4   113.99  3.000
 78F  C34  O8   C2   115.41  3.000
 78F  H47  C33  H46  107.76  3.000
 78F  H47  C33  H45  108.31  3.000
 78F  H46  C33  H45  108.39  3.000
 78F  H47  C33  O7   111.85  3.000
 78F  H46  C33  O7   112.73  3.000
 78F  H45  C33  O7   107.66  3.000
 78F  H50  C34  H49  107.73  3.000
 78F  H50  C34  H48  108.32  3.000
 78F  H49  C34  H48  108.09  3.000
 78F  H50  C34  O8   107.69  3.000
 78F  H49  C34  O8   112.79  3.000
 78F  H48  C34  O8   112.06  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
 78F  Var_01  N2   C8   C7   C6    -51.05  30.0  1
 78F  Var_02  N3   N2   C8   C7     57.36  30.0  1
 78F  Var_03  C9   C6   C7   C8     49.02  30.0  1
 78F  Var_04  C9   N3   N2   C8    -65.27  30.0  1
 78F  Var_05  C28  C29  C5   C4    177.75   0.0  2
 78F  Var_06  C29  C28  C27  C26   178.10   0.0  2
 78F  Var_07  C27  C28  C29  C5   -178.44  30.0  1
 78F  Var_08  C26  C25  O1   C10  -176.38  30.0  1
 78F  Var_09  C27  C26  C25  O1    175.27  30.0  1
 78F  Var_10  C28  C27  C26  C25   118.04  30.0  3
 78F  Var_11  H48  C34  O8   C2    -55.79  30.0  3
 78F  Var_12  H45  C33  O7   C4    178.42  30.0  3

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
 78F  chir_01  C1  C2   C31  C30  negativ
 78F  chir_02  C2  O8   C1   C3   negativ
 78F  chir_03  C3  C2   C32  C4   negativ
 78F  chir_04  C4  O7   C5   C3   negativ
 78F  chir_05  C9  C10  C6   N3   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
 78F  plan-1  C1   0.020
 78F  plan-1  C30  0.020
 78F  plan-1  O6   0.020
 78F  plan-1  OXT  0.020
 78F  plan-2  C26  0.020
 78F  plan-2  C27  0.020
 78F  plan-2  C28  0.020
 78F  plan-2  C29  0.020
 78F  plan-2  H36  0.020
 78F  plan-2  H37  0.020
 78F  plan-3  C4   0.020
 78F  plan-3  C5   0.020
 78F  plan-3  C28  0.020
 78F  plan-3  C29  0.020
 78F  plan-3  H5   0.020
 78F  plan-3  H38  0.020
 78F  plan-4  C9   0.020
 78F  plan-4  C10  0.020
 78F  plan-4  O1   0.020
 78F  plan-4  O2   0.020

