# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:00:51 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](CC/C=C/c1cccc(c1)[C@@H](C)OC(=O)[C@@H]2CCCNN2)[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
 78O  78O  '(2R,3R,6E)-7-{3-[(1R)-1-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}ethyl]phenyl}-3-methoxy-2-methylhept-6-enoic acid'  ligand  61  29  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_78O
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
 78O  N1   N  NH1   0  -0.470   7.8454   2.8486  -0.0582
 78O  N2   N  NH1   0  -0.484   6.7930   2.2392   0.6521
 78O  C5   C  CH2   0  -0.446   7.1979   0.0563  -0.5189
 78O  C6   C  CH2   0  -0.455   8.2626   0.7563  -1.3543
 78O  C7   C  CH2   0  -0.305   8.8474   1.9247  -0.5727
 78O  C8   C  CH1   0  -0.217   6.1854   1.1008  -0.0237
 78O  C23  C  C     0   0.558  -8.0857   1.6209  -0.0672
 78O  C24  C  CH1   0  -0.387  -6.8388   1.1820  -0.7997
 78O  C25  C  CH3   0  -0.670  -7.2133   0.7057  -2.2023
 78O  C26  C  CH1   0   0.093  -6.1584   0.0872   0.0343
 78O  C27  C  CH2   0  -0.440  -4.7604  -0.2157  -0.4905
 78O  C28  C  CH2   0  -0.496  -4.0016  -1.2771   0.3089
 78O  C29  C  C     0   0.608   5.1916   0.4502   0.9094
 78O  C30  C  CH1   0  -0.053   3.3975  -1.1191   0.9826
 78O  C31  C  CR6   0   0.139   2.2429  -1.3941   0.0568
 78O  C32  C  CR16  0  -0.394   0.9438  -1.2147   0.5124
 78O  C33  C  CR6   0   0.175  -0.1656  -1.5081  -0.2847
 78O  C34  C  CR16  0  -0.342   0.0638  -1.9836  -1.5780
 78O  C35  C  CR16  0  -0.217   1.3570  -2.1614  -2.0422
 78O  C36  C  CR16  0  -0.313   2.4482  -1.8731  -1.2332
 78O  C37  C  C1    0  -0.298  -1.5044  -1.2892   0.2721
 78O  C38  C  C1    0  -0.204  -2.6725  -1.5644  -0.3108
 78O  C40  C  CH3   0  -0.675   4.0573  -2.4014   1.4613
 78O  O45  O  O     0  -0.446   5.1944   0.5834   2.1077
 78O  O46  O  O2    0  -0.504  -6.1067   0.5528   1.3721
 78O  O47  O  O2    0  -0.465   4.3419  -0.3193   0.2450
 78O  H1   H  HNH1  0   0.348   7.1553   1.9588   1.5554
 78O  H4   H  HCH2  0   0.249   6.6934  -0.7153  -1.1033
 78O  H5   H  HCH2  0   0.231   7.6633  -0.4377   0.3410
 78O  H6   H  HCH2  0   0.240   9.0522   0.0541  -1.6303
 78O  H7   H  HCH2  0   0.223   7.8175   1.1211  -2.2859
 78O  H8   H  HCH2  0   0.240   9.5398   2.5009  -1.1891
 78O  H9   H  HCH2  0   0.219   9.4208   1.5416   0.2785
 78O  H10  H  HCH1  0   0.267   5.6421   1.4816  -0.8967
 78O  H23  H  HCH1  0   0.262  -6.1545   2.0314  -0.8795
 78O  H24  H  HCH3  0   0.234  -7.8680  -0.1651  -2.1612
 78O  H25  H  HCH3  0   0.249  -7.7254   1.4896  -2.7603
 78O  H26  H  HCH3  0   0.248  -6.3252   0.4341  -2.7707
 78O  H27  H  HCH1  0   0.216  -6.7739  -0.8220  -0.0209
 78O  H28  H  HCH2  0   0.237  -4.8394  -0.5474  -1.5288
 78O  H29  H  HCH2  0   0.232  -4.1754   0.7092  -0.5038
 78O  H30  H  HCH2  0   0.243  -3.8615  -0.9488   1.3410
 78O  H31  H  HCH2  0   0.237  -4.5950  -2.1975   0.3401
 78O  H32  H  HCH1  0   0.262   3.0398  -0.5476   1.8425
 78O  H33  H  HCR6  0   0.251   0.7820  -0.8375   1.5169
 78O  H34  H  HCR6  0   0.251  -0.7664  -2.2120  -2.2344
 78O  H35  H  HCR6  0   0.259   1.5188  -2.5288  -3.0475
 78O  H36  H  HCR6  0   0.254   3.4506  -2.0219  -1.6146
 78O  H37  H  H     0   0.239  -1.5206  -0.8552   1.2688
 78O  H38  H  H     0   0.248  -2.6987  -2.0007  -1.3062
 78O  H39  H  HCH3  0   0.212  -7.5668  -0.7164   2.1416
 78O  H40  H  HCH3  0   0.210  -5.8973  -1.2445   2.4178
 78O  H41  H  HCH3  0   0.233  -6.5444   0.1418   3.3058
 78O  H42  H  HCH3  0   0.248   4.8645  -2.2009   2.1653
 78O  H43  H  HCH3  0   0.248   3.3189  -3.0204   1.9708
 78O  H44  H  HCH3  0   0.239   4.4570  -2.9751   0.6242
 78O  OXT  O  OH1   0  -0.586  -8.0659   2.9032   0.2732
 78O  HXT  H  HOH1  0   0.477  -8.8905   3.1361   0.7268
 78O  H2   H  HNH1  0   0.349   7.4356   3.3801  -0.8166
 78O  O44  O  O     0  -0.452  -9.0191   0.8925   0.1683
 78O  C39  C  CH3   0  -0.409  -6.5485  -0.3679   2.3426

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
 78O  C39  O46  single    1.409  0.020  1.409
 78O  O46  C26  single    1.418  0.020  1.418
 78O  C26  C27  single    1.524  0.020  1.524
 78O  C26  C24  single    1.535  0.020  1.535
 78O  C25  C24  single    1.528  0.020  1.528
 78O  C27  C28  single    1.530  0.020  1.530
 78O  C34  C35  aromatic  1.386  0.020  1.386
 78O  C34  C33  aromatic  1.397  0.020  1.397
 78O  C24  C23  single    1.511  0.020  1.511
 78O  C35  C36  aromatic  1.389  0.020  1.389
 78O  C37  C33  single    1.466  0.020  1.466
 78O  C37  C38  double    1.334  0.020  1.334
 78O  C28  C38  single    1.494  0.020  1.494
 78O  C23  O44  double    1.207  0.020  1.207
 78O  C33  C32  aromatic  1.397  0.020  1.397
 78O  C36  C31  aromatic  1.391  0.020  1.391
 78O  O45  C29  double    1.206  0.020  1.206
 78O  C32  C31  aromatic  1.388  0.020  1.388
 78O  N2   N1   single    1.408  0.020  1.408
 78O  N2   C8   single    1.457  0.020  1.457
 78O  C31  C30  single    1.505  0.020  1.505
 78O  N1   C7   single    1.457  0.020  1.457
 78O  C7   C6   single    1.523  0.020  1.523
 78O  C29  C8   single    1.510  0.020  1.510
 78O  C29  O47  single    1.325  0.020  1.325
 78O  C8   C5   single    1.537  0.020  1.537
 78O  C30  O47  single    1.441  0.020  1.441
 78O  C30  C40  single    1.520  0.020  1.520
 78O  C5   C6   single    1.524  0.020  1.524
 78O  N2   H1   single    0.890  0.020  1.040
 78O  C5   H4   single    0.970  0.020  1.090
 78O  C5   H5   single    0.970  0.020  1.090
 78O  C6   H6   single    0.970  0.020  1.090
 78O  C6   H7   single    0.970  0.020  1.090
 78O  C7   H8   single    0.970  0.020  1.090
 78O  C7   H9   single    0.970  0.020  1.090
 78O  C8   H10  single    0.970  0.020  1.090
 78O  C24  H23  single    0.970  0.020  1.090
 78O  C25  H24  single    0.970  0.020  1.090
 78O  C25  H25  single    0.970  0.020  1.090
 78O  C25  H26  single    0.970  0.020  1.090
 78O  C26  H27  single    0.970  0.020  1.090
 78O  C27  H28  single    0.970  0.020  1.090
 78O  C27  H29  single    0.970  0.020  1.090
 78O  C28  H30  single    0.970  0.020  1.090
 78O  C28  H31  single    0.970  0.020  1.090
 78O  C30  H32  single    0.970  0.020  1.090
 78O  C32  H33  single    0.930  0.020  1.080
 78O  C34  H34  single    0.930  0.020  1.080
 78O  C35  H35  single    0.930  0.020  1.080
 78O  C36  H36  single    0.930  0.020  1.080
 78O  C37  H37  single    0.930  0.020  1.080
 78O  C38  H38  single    0.930  0.020  1.080
 78O  C39  H39  single    0.970  0.020  1.090
 78O  C39  H40  single    0.970  0.020  1.090
 78O  C39  H41  single    0.970  0.020  1.090
 78O  C40  H42  single    0.970  0.020  1.090
 78O  C40  H43  single    0.970  0.020  1.090
 78O  C40  H44  single    0.970  0.020  1.090
 78O  C23  OXT  single    1.327  0.020  1.327
 78O  OXT  HXT  single    0.850  0.020  0.980
 78O  N1   H2   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
 78O  H2   N1   C7   110.29  3.000
 78O  H2   N1   N2   107.60  3.000
 78O  C7   N1   N2   114.69  3.000
 78O  H1   N2   C8   110.28  3.000
 78O  H1   N2   N1   107.60  3.000
 78O  C8   N2   N1   114.58  3.000
 78O  H5   C5   H4   107.33  3.000
 78O  H5   C5   C8   109.48  3.000
 78O  H4   C5   C8   110.39  3.000
 78O  H5   C5   C6   109.92  3.000
 78O  H4   C5   C6   110.75  3.000
 78O  C8   C5   C6   108.96  3.000
 78O  H7   C6   H6   107.04  3.000
 78O  H7   C6   C7   109.70  3.000
 78O  H6   C6   C7   110.21  3.000
 78O  H7   C6   C5   109.60  3.000
 78O  H6   C6   C5   110.39  3.000
 78O  C7   C6   C5   109.85  3.000
 78O  H9   C7   H8   106.94  3.000
 78O  H9   C7   C6   109.36  3.000
 78O  H8   C7   C6   111.03  3.000
 78O  H9   C7   N1   107.90  3.000
 78O  H8   C7   N1   107.52  3.000
 78O  C6   C7   N1   113.81  3.000
 78O  H10  C8   C29  108.39  3.000
 78O  H10  C8   C5   107.81  3.000
 78O  C29  C8   C5   109.87  3.000
 78O  H10  C8   N2   107.73  3.000
 78O  C5   C8   N2   113.94  3.000
 78O  C29  C8   N2   108.93  3.000
 78O  OXT  C23  O44  123.00  3.000
 78O  OXT  C23  C24  113.12  3.000
 78O  O44  C23  C24  123.87  3.000
 78O  H23  C24  C26  108.43  3.000
 78O  H23  C24  C25  109.18  3.000
 78O  C26  C24  C25  112.64  3.000
 78O  H23  C24  C23  109.03  3.000
 78O  C25  C24  C23  109.47  3.000
 78O  C26  C24  C23  108.03  3.000
 78O  H26  C25  H25  107.18  3.000
 78O  H26  C25  H24  108.08  3.000
 78O  H25  C25  H24  108.15  3.000
 78O  H26  C25  C24  110.92  3.000
 78O  H25  C25  C24  111.15  3.000
 78O  H24  C25  C24  111.20  3.000
 78O  H27  C26  O46  109.84  3.000
 78O  H27  C26  C27  109.39  3.000
 78O  O46  C26  C27  110.91  3.000
 78O  H27  C26  C24  108.32  3.000
 78O  C27  C26  C24  111.18  3.000
 78O  O46  C26  C24  107.14  3.000
 78O  H29  C27  H28  106.48  3.000
 78O  H29  C27  C28  109.11  3.000
 78O  H28  C27  C28  108.76  3.000
 78O  H29  C27  C26  109.06  3.000
 78O  H28  C27  C26  108.74  3.000
 78O  C28  C27  C26  114.39  3.000
 78O  H31  C28  H30  107.17  3.000
 78O  H31  C28  C38  109.39  3.000
 78O  H30  C28  C38  109.61  3.000
 78O  H31  C28  C27  109.21  3.000
 78O  H30  C28  C27  110.41  3.000
 78O  C38  C28  C27  110.97  3.000
 78O  O47  C29  O45  124.33  3.000
 78O  O47  C29  C8   111.24  3.000
 78O  O45  C29  C8   124.39  3.000
 78O  H32  C30  O47  109.10  3.000
 78O  H32  C30  C40  109.61  3.000
 78O  O47  C30  C40  110.19  3.000
 78O  H32  C30  C31  109.17  3.000
 78O  C40  C30  C31  111.88  3.000
 78O  O47  C30  C31  106.82  3.000
 78O  C36  C31  C32  119.13  3.000
 78O  C32  C31  C30  119.49  3.000
 78O  C36  C31  C30  121.33  3.000
 78O  H33  C32  C33  118.86  3.000
 78O  H33  C32  C31  119.23  3.000
 78O  C33  C32  C31  121.92  3.000
 78O  C37  C33  C34  123.52  3.000
 78O  C37  C33  C32  118.49  3.000
 78O  C34  C33  C32  117.99  3.000
 78O  H34  C34  C35  119.05  3.000
 78O  H34  C34  C33  120.48  3.000
 78O  C35  C34  C33  120.48  3.000
 78O  H35  C35  C36  119.61  3.000
 78O  H35  C35  C34  119.62  3.000
 78O  C36  C35  C34  120.77  3.000
 78O  H36  C36  C35  119.58  3.000
 78O  H36  C36  C31  120.69  3.000
 78O  C35  C36  C31  119.72  3.000
 78O  H37  C37  C38  118.02  3.000
 78O  H37  C37  C33  114.91  3.000
 78O  C38  C37  C33  127.07  3.000
 78O  H38  C38  C37  120.25  3.000
 78O  H38  C38  C28  115.81  3.000
 78O  C37  C38  C28  123.91  3.000
 78O  H44  C40  H43  107.96  3.000
 78O  H44  C40  H42  108.74  3.000
 78O  H43  C40  H42  107.72  3.000
 78O  H44  C40  C30  111.17  3.000
 78O  H43  C40  C30  109.41  3.000
 78O  H42  C40  C30  111.71  3.000
 78O  C39  O46  C26  115.09  3.000
 78O  C30  O47  C29  119.08  3.000
 78O  HXT  OXT  C23  109.84  3.000
 78O  H41  C39  H40  108.16  3.000
 78O  H41  C39  H39  108.34  3.000
 78O  H40  C39  H39  108.12  3.000
 78O  H41  C39  O46  107.57  3.000
 78O  H40  C39  O46  112.59  3.000
 78O  H39  C39  O46  111.92  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
 78O  CONST_01  C34  C35  C36  C31     0.00   0.0  0
 78O  CONST_02  C34  C33  C32  C31     0.00   0.0  0
 78O  CONST_03  C35  C34  C33  C32     0.00   0.0  0
 78O  CONST_04  C35  C36  C31  C32     0.00   0.0  0
 78O  CONST_05  C36  C35  C34  C33     0.00   0.0  0
 78O  CONST_06  C36  C31  C32  C33     0.00   0.0  0
 78O  CONST_07  C35  C36  C31  C30   180.00   0.0  0
 78O  CONST_08  C33  C32  C31  C30   180.00   0.0  0
 78O  CONST_09  C37  C33  C32  C31   180.00   0.0  0
 78O  CONST_10  C37  C33  C34  C35   180.00   0.0  0
 78O  CONST_11  H35  C35  C36  C31   180.00   0.0  0
 78O  CONST_12  H34  C34  C33  C32   180.00   0.0  0
 78O  CONST_13  H36  C36  C31  C32   180.00   0.0  0
 78O  CONST_14  H33  C32  C33  C34   180.00   0.0  0
 78O  CONST_15  HXT  OXT  C23  C24   180.00   0.0  0
 78O  Var_01    C5   C6   C7   N1    -52.82  30.0  1
 78O  Var_02    C6   C7   N1   N2     50.49  30.0  1
 78O  Var_03    C8   N2   N1   C7    -48.61  30.0  1
 78O  Var_04    C8   C5   C6   C7     52.28  30.0  1
 78O  Var_05    C38  C37  C33  C32  -176.82  30.0  2
 78O  Var_06    C33  C37  C38  C28  -178.27   0.0  2
 78O  Var_07    C38  C28  C27  C26   177.09  30.0  3
 78O  Var_08    C37  C38  C28  C27   114.36  30.0  3
 78O  Var_09    O45  C29  O47  C30    -3.72  30.0  1
 78O  Var_10    H39  C39  O46  C26   -55.99  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
 78O  chir_01  C8   N2   C29  C5   positiv
 78O  chir_02  C24  C26  C25  C23  negativ
 78O  chir_03  C26  O46  C27  C24  positiv
 78O  chir_04  C30  C31  O47  C40  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
 78O  plan-1  C30  0.020
 78O  plan-1  C31  0.020
 78O  plan-1  C32  0.020
 78O  plan-1  C33  0.020
 78O  plan-1  C34  0.020
 78O  plan-1  C35  0.020
 78O  plan-1  C36  0.020
 78O  plan-1  C37  0.020
 78O  plan-1  H33  0.020
 78O  plan-1  H34  0.020
 78O  plan-1  H35  0.020
 78O  plan-1  H36  0.020
 78O  plan-2  C28  0.020
 78O  plan-2  C33  0.020
 78O  plan-2  C37  0.020
 78O  plan-2  C38  0.020
 78O  plan-2  H37  0.020
 78O  plan-2  H38  0.020
 78O  plan-3  C23  0.020
 78O  plan-3  C24  0.020
 78O  plan-3  OXT  0.020
 78O  plan-3  HXT  0.020
 78O  plan-3  O44  0.020
 78O  plan-4  C8   0.020
 78O  plan-4  C29  0.020
 78O  plan-4  O45  0.020
 78O  plan-4  O47  0.020

