# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:40:56 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  62  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 PERFECT
;

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  -0.397    6.5528   1.3383   0.6490
 78F  C2   C  CH1   0   0.100    5.6987   0.1976   0.0811
 78F  C3   C  CH1   0  -0.306    4.2118   0.3199   0.4523
 78F  C4   C  CH1   0   0.042    3.4000  -0.8998  -0.0081
 78F  C5   C  C1    0  -0.239    1.9943  -0.8520   0.5113
 78F  C6   C  CH2   0  -0.427   -7.8198  -0.9090  -0.2090
 78F  C7   C  CH2   0  -0.461   -9.2281  -1.2417   0.2721
 78F  C8   C  CH2   0  -0.296  -10.1643  -0.0541   0.0698
 78F  N2   N  NH1   0  -0.464   -9.6236   1.1763   0.6220
 78F  N3   N  NH1   0  -0.490   -8.3672   1.4371   0.0333
 78F  C9   C  CH1   0  -0.210   -7.3700   0.4380   0.3722
 78F  C10  C  C     0   0.599   -6.0260   0.8484  -0.1868
 78F  O1   O  O2    0  -0.458   -5.0928  -0.0362   0.1275
 78F  O2   O  O     0  -0.444   -5.8183   1.8460  -0.8302
 78F  C25  C  CH2   0  -0.160   -3.7585   0.1713  -0.3526
 78F  C26  C  CH2   0  -0.531   -2.9411  -1.0365   0.0715
 78F  C27  C  C1    0  -0.234   -1.5513  -0.9733  -0.4731
 78F  C28  C  C1    0  -0.238   -0.4509  -0.9032   0.2807
 78F  C29  C  C1    0  -0.235    0.9000  -0.8936  -0.2519
 78F  C30  C  C     0   0.562    7.9773   1.1221   0.1900
 78F  O6   O  O     0  -0.451    8.6078   0.1119   0.3898
 78F  C31  C  CH3   0  -0.676    6.5221   1.4024   2.1764
 78F  C32  C  CH3   0  -0.675    3.5865   1.6042  -0.0846
 78F  O7   O  O2    0  -0.494    4.0446  -2.0616   0.4809
 78F  O8   O  O2    0  -0.505    5.8846   0.2185  -1.3225
 78F  C33  C  CH3   0  -0.402    3.5758  -3.2584  -0.0899
 78F  C34  C  CH3   0  -0.407    6.2019  -1.0129  -1.9266
 78F  H1   H  HCH1  0   0.266    6.2052   2.2918   0.2461
 78F  H2   H  HCH1  0   0.232    6.0862  -0.7374   0.5010
 78F  H3   H  HCH1  0   0.239    4.1497   0.3438   1.5472
 78F  H4   H  HCH1  0   0.217    3.3718  -0.9191  -1.1103
 78F  H5   H  H     0   0.247    1.8891  -0.8088   1.5942
 78F  H8   H  HCH2  0   0.231   -7.8056  -0.8408  -1.3008
 78F  H9   H  HCH2  0   0.239   -9.6062  -2.1224  -0.2516
 78F  H10  H  HCH2  0   0.221   -9.1971  -1.4960   1.3368
 78F  H11  H  HCH2  0   0.222  -10.3456   0.1066  -0.9961
 78F  H12  H  HCH2  0   0.237  -11.1310  -0.2415   0.5411
 78F  H13  H  HNH1  0   0.361   -8.0776   2.3620   0.3207
 78F  H14  H  HCH1  0   0.248   -7.2468   0.3216   1.4639
 78F  H32  H  HCH2  0   0.239   -3.7637   0.2753  -1.4404
 78F  H33  H  HCH2  0   0.241   -3.3466   1.0882   0.0745
 78F  H34  H  HCH2  0   0.254   -2.9171  -1.1046   1.1615
 78F  H35  H  HCH2  0   0.253   -3.4327  -1.9404  -0.3028
 78F  H36  H  H     0   0.250   -1.4495  -1.0008  -1.5556
 78F  H37  H  H     0   0.245   -0.5496  -0.8741   1.3632
 78F  H38  H  H     0   0.245    1.0050  -0.9402  -1.3334
 78F  H39  H  HCH3  0   0.251    7.2385   2.1317   2.5554
 78F  H40  H  HCH3  0   0.249    5.5387   1.7075   2.5308
 78F  H41  H  HCH3  0   0.237    6.7587   0.4341   2.6192
 78F  H42  H  HCH3  0   0.243    2.5321   1.6703   0.1810
 78F  H43  H  HCH3  0   0.237    4.0727   2.4888   0.3265
 78F  H44  H  HCH3  0   0.227    3.6574   1.6582  -1.1716
 78F  H45  H  HCH3  0   0.234    4.1638  -4.0751   0.3271
 78F  H46  H  HCH3  0   0.212    2.5197  -3.4446   0.1290
 78F  H47  H  HCH3  0   0.202    3.6987  -3.2662  -1.1798
 78F  H48  H  HCH3  0   0.208    7.0458  -1.5077  -1.4352
 78F  H49  H  HCH3  0   0.211    5.3608  -1.7109  -1.9396
 78F  H50  H  HCH3  0   0.230    6.4829  -0.8063  -2.9592
 78F  H6   H  HNH1  0   0.331   -9.5186   1.0519   1.6299
 78F  OXT  O  OH1   0  -0.586    8.4863   2.1786  -0.4314
 78F  HXT  H  HOH1  0   0.478    9.4041   2.0000  -0.6876
 78F  H7   H  HCH2  0   0.248   -7.1240  -1.6971   0.0794

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  1.406  0.020  1.406
 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  1.416  0.020  1.416
 78F  C5   C4   single  1.499  0.020  1.499
 78F  O2   C10  double  1.205  0.020  1.205
 78F  C10  C9   single  1.512  0.020  1.512
 78F  C4   C3   single  1.536  0.020  1.536
 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  1.537  0.020  1.537
 78F  C6   C7   single  1.525  0.020  1.525
 78F  C34  O8   single  1.408  0.020  1.408
 78F  N3   N2   single  1.412  0.020  1.412
 78F  C2   O8   single  1.416  0.020  1.416
 78F  C2   C1   single  1.534  0.020  1.534
 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  1.512  0.020  1.512
 78F  C30  O6   double  1.207  0.020  1.207
 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  single  1.327  0.020  1.327
 78F  OXT  HXT  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
 78F  H1   C1   C31  109.00  3.000
 78F  H1   C1   C30  108.23  3.000
 78F  C31  C1   C30  109.15  3.000
 78F  H1   C1   C2   109.60  3.000
 78F  C30  C1   C2   107.81  3.000
 78F  C31  C1   C2   112.94  3.000
 78F  H2   C2   O8   110.24  3.000
 78F  H2   C2   C3   108.51  3.000
 78F  O8   C2   C3   111.41  3.000
 78F  H2   C2   C1   107.20  3.000
 78F  O8   C2   C1   106.43  3.000
 78F  C3   C2   C1   112.95  3.000
 78F  H3   C3   C32  108.04  3.000
 78F  H3   C3   C4   106.65  3.000
 78F  C32  C3   C4   110.27  3.000
 78F  H3   C3   C2   107.30  3.000
 78F  C32  C3   C2   112.23  3.000
 78F  C4   C3   C2   112.06  3.000
 78F  H4   C4   O7   110.03  3.000
 78F  H4   C4   C5   108.83  3.000
 78F  O7   C4   C5   109.48  3.000
 78F  H4   C4   C3   109.09  3.000
 78F  C5   C4   C3   111.49  3.000
 78F  O7   C4   C3   107.92  3.000
 78F  H5   C5   C29  119.39  3.000
 78F  H5   C5   C4   115.87  3.000
 78F  C29  C5   C4   124.72  3.000
 78F  H8   C6   H7   107.50  3.000
 78F  H8   C6   C9   108.63  3.000
 78F  H7   C6   C9   110.33  3.000
 78F  H8   C6   C7   109.90  3.000
 78F  H7   C6   C7   110.38  3.000
 78F  C9   C6   C7   110.05  3.000
 78F  H10  C7   H9   106.79  3.000
 78F  H10  C7   C8   109.09  3.000
 78F  H9   C7   C8   110.59  3.000
 78F  H10  C7   C6   109.34  3.000
 78F  H9   C7   C6   110.15  3.000
 78F  C8   C7   C6   110.79  3.000
 78F  H12  C8   H11  107.41  3.000
 78F  H12  C8   N2   108.11  3.000
 78F  H11  C8   N2   107.93  3.000
 78F  H12  C8   C7   110.64  3.000
 78F  H11  C8   C7   110.21  3.000
 78F  N2   C8   C7   112.36  3.000
 78F  H6   N2   N3   110.04  3.000
 78F  H6   N2   C8   108.08  3.000
 78F  N3   N2   C8   109.22  3.000
 78F  H13  N3   C9   111.50  3.000
 78F  H13  N3   N2   107.78  3.000
 78F  C9   N3   N2   112.75  3.000
 78F  H14  C9   C10  107.14  3.000
 78F  H14  C9   N3   112.33  3.000
 78F  C10  C9   N3   109.72  3.000
 78F  H14  C9   C6   108.33  3.000
 78F  N3   C9   C6   108.32  3.000
 78F  C10  C9   C6   111.02  3.000
 78F  O2   C10  O1   123.95  3.000
 78F  O2   C10  C9   125.11  3.000
 78F  O1   C10  C9   110.94  3.000
 78F  C25  O1   C10  118.69  3.000
 78F  H33  C25  H32  108.13  3.000
 78F  H33  C25  C26  110.82  3.000
 78F  H32  C25  C26  110.87  3.000
 78F  H33  C25  O1   109.98  3.000
 78F  H32  C25  O1   110.05  3.000
 78F  C26  C25  O1   107.00  3.000
 78F  H35  C26  H34  107.42  3.000
 78F  H35  C26  C27  109.15  3.000
 78F  H34  C26  C27  110.24  3.000
 78F  H35  C26  C25  108.63  3.000
 78F  H34  C26  C25  109.88  3.000
 78F  C27  C26  C25  111.42  3.000
 78F  H36  C27  C28  119.07  3.000
 78F  H36  C27  C26  116.67  3.000
 78F  C28  C27  C26  124.26  3.000
 78F  H37  C28  C29  116.70  3.000
 78F  H37  C28  C27  119.24  3.000
 78F  C29  C28  C27  124.04  3.000
 78F  H38  C29  C28  117.01  3.000
 78F  H38  C29  C5   119.39  3.000
 78F  C28  C29  C5   123.59  3.000
 78F  OXT  C30  O6   122.90  3.000
 78F  OXT  C30  C1   112.93  3.000
 78F  O6   C30  C1   124.15  3.000
 78F  H41  C31  H40  108.21  3.000
 78F  H41  C31  H39  108.07  3.000
 78F  H40  C31  H39  107.03  3.000
 78F  H41  C31  C1   111.34  3.000
 78F  H40  C31  C1   110.79  3.000
 78F  H39  C31  C1   111.23  3.000
 78F  H44  C32  H43  107.86  3.000
 78F  H44  C32  H42  107.63  3.000
 78F  H43  C32  H42  106.89  3.000
 78F  H44  C32  C3   111.45  3.000
 78F  H43  C32  C3   111.57  3.000
 78F  H42  C32  C3   111.22  3.000
 78F  C33  O7   C4   113.98  3.000
 78F  C34  O8   C2   116.23  3.000
 78F  H47  C33  H46  107.80  3.000
 78F  H47  C33  H45  108.34  3.000
 78F  H46  C33  H45  108.46  3.000
 78F  H47  C33  O7   111.84  3.000
 78F  H46  C33  O7   112.66  3.000
 78F  H45  C33  O7   107.62  3.000
 78F  H50  C34  H49  107.95  3.000
 78F  H50  C34  H48  108.19  3.000
 78F  H49  C34  H48  108.05  3.000
 78F  H50  C34  O8   107.39  3.000
 78F  H49  C34  O8   112.96  3.000
 78F  H48  C34  O8   112.12  3.000
 78F  HXT  OXT  C30  109.89  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  CONST_01  HXT  OXT  C30  C1    180.00   0.0  0
 78F  Var_01    N2   C8   C7   C6    -51.04  30.0  1
 78F  Var_02    N3   N2   C8   C7     57.27  30.0  1
 78F  Var_03    C9   C6   C7   C8     49.11  30.0  1
 78F  Var_04    C9   N3   N2   C8    -65.16  30.0  1
 78F  Var_05    C28  C29  C5   C4    177.27   0.0  2
 78F  Var_06    C29  C28  C27  C26   177.53   0.0  2
 78F  Var_07    C27  C28  C29  C5   -178.52  30.0  1
 78F  Var_08    C26  C25  O1   C10  -175.94  30.0  1
 78F  Var_09    C27  C26  C25  O1    175.53  30.0  1
 78F  Var_10    C28  C27  C26  C25   117.37  30.0  3
 78F  Var_11    H48  C34  O8   C2    -51.54  30.0  3
 78F  Var_12    H45  C33  O7   C4    177.82  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-1  HXT  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

