# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 04:16:29 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)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(COC(=O)[C@@H]2CCCNN2)c1)[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
 78Q  78Q  '(2R,3R,6E)-7-[3-({[(3S)-hexahydropyridazine-3-carbonyl]oxy}methyl)phenyl]-3-methoxy-2-methylhept-6-enoic acid'  ligand  57  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_78Q
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
 78Q  N2   N  NH1    0  -0.472   7.1935   1.5684   0.8946
 78Q  N1   N  NH1    0  -0.477   7.5698   2.7471   0.2118
 78Q  C5   C  CH2    0  -0.450   6.2466   0.7020  -1.2296
 78Q  C7   C  CH2    0  -0.300   8.0085   2.4864  -1.1500
 78Q  C8   C  CH1    0  -0.215   6.0090   1.0279   0.2548
 78Q  C6   C  CH2    0  -0.439   6.8346   1.9200  -1.9361
 78Q  C23  C  C      0   0.420  -7.7956   1.6560  -0.3775
 78Q  C24  C  CH1    0  -0.354  -6.4793   1.0841  -0.9430
 78Q  C25  C  CH3    0  -0.676  -6.7809   0.2058  -2.1566
 78Q  C26  C  CH1    0   0.093  -5.7308   0.3151   0.1449
 78Q  C27  C  CH2    0  -0.438  -4.3614  -0.1785  -0.3104
 78Q  C28  C  CH2    0  -0.488  -3.5854  -0.9324   0.7728
 78Q  C29  C  C      0   0.606   5.5446  -0.1978   1.0066
 78Q  C30  C  CH2    0  -0.254   3.8122  -1.8055   1.1386
 78Q  C31  C  CR6    0   0.100   2.5494  -2.1038   0.3910
 78Q  C32  C  CR16   0  -0.365   1.3382  -1.5668   0.8129
 78Q  C33  C  CR6    0   0.168   0.1481  -1.8133   0.1267
 78Q  C34  C  CR16   0  -0.334   0.2063  -2.6071  -1.0237
 78Q  C35  C  CR16   0  -0.221   1.4077  -3.1450  -1.4522
 78Q  C36  C  CR16   0  -0.311   2.5802  -2.8985  -0.7486
 78Q  C37  C  C1     0  -0.305  -1.1008  -1.2386   0.6388
 78Q  C38  C  C1     0  -0.199  -2.3347  -1.5410   0.2308
 78Q  O44  O  O      0  -0.618  -8.6010   0.8275   0.0967
 78Q  O45  O  O      0  -0.448   6.1679  -0.7549   1.8747
 78Q  O46  O  O2     0  -0.508  -5.5750   1.1714   1.2700
 78Q  O47  O  O2     0  -0.452   4.3618  -0.6048   0.5690
 78Q  H1   H  HNH1   0   0.331   7.9395   0.8740   0.8272
 78Q  H2   H  HCH2   0   0.228   6.9480  -0.1371  -1.2983
 78Q  H3   H  HCH2   0   0.250   5.3202   0.3898  -1.7137
 78Q  H4   H  HCH2   0   0.239   8.3463   3.4266  -1.5899
 78Q  H5   H  HCH2   0   0.197   8.8563   1.7835  -1.1886
 78Q  H9   H  HCH1   0   0.275   5.2226   1.7880   0.3255
 78Q  H16  H  HCH2   0   0.240   7.1515   1.6510  -2.9452
 78Q  H17  H  HCH2   0   0.224   6.0664   2.6926  -2.0328
 78Q  H26  H  HCH1   0   0.194  -5.8460   1.9188  -1.2670
 78Q  H27  H  HCH3   0   0.228  -7.3836   0.7466  -2.8885
 78Q  H28  H  HCH3   0   0.223  -5.8744  -0.1188  -2.6681
 78Q  H29  H  HCH3   0   0.216  -7.3377  -0.6863  -1.8656
 78Q  H30  H  HCH1   0   0.192  -6.3368  -0.5572   0.4269
 78Q  H31  H  HCH2   0   0.229  -4.4924  -0.8434  -1.1679
 78Q  H32  H  HCH2   0   0.220  -3.7645   0.6684  -0.6661
 78Q  H33  H  HCH2   0   0.239  -3.3499  -0.2688   1.6074
 78Q  H34  H  HCH2   0   0.231  -4.2216  -1.7323   1.1692
 78Q  H35  H  HCH2   0   0.254   3.6175  -1.6524   2.2019
 78Q  H36  H  HCH2   0   0.255   4.5278  -2.6234   1.0377
 78Q  H37  H  HCR6   0   0.250   1.3148  -0.9490   1.7046
 78Q  H38  H  HCR6   0   0.253  -0.6922  -2.8049  -1.5945
 78Q  H39  H  HCR6   0   0.259   1.4325  -3.7598  -2.3426
 78Q  H40  H  HCR6   0   0.256   3.5164  -3.3247  -1.0884
 78Q  H41  H  H      0   0.240  -0.9847  -0.5135   1.4405
 78Q  H42  H  H      0   0.246  -2.4770  -2.2767  -0.5572
 78Q  H43  H  HCH3   0   0.221  -5.9599   1.4339   3.2404
 78Q  H44  H  HCH3   0   0.209  -7.1742   0.4619   2.3930
 78Q  H45  H  HCH3   0   0.198  -5.5997  -0.2410   2.8082
 78Q  H6   H  HNH1   0   0.363   8.3013   3.1871   0.7523
 78Q  OXT  O  OC    -1  -0.617  -7.9726   2.8883  -0.4638
 78Q  C39  C  CH3    0  -0.406  -6.1034   0.6726   2.4726

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
 78Q  C6   C7   single    1.522  0.020  1.522
 78Q  C6   C5   single    1.526  0.020  1.526
 78Q  C7   N1   single    1.454  0.020  1.454
 78Q  N1   N2   single    1.413  0.020  1.413
 78Q  C5   C8   single    1.538  0.020  1.538
 78Q  C8   N2   single    1.451  0.020  1.451
 78Q  C8   C29  single    1.511  0.020  1.511
 78Q  O44  C23  deloc     1.249  0.020  1.249
 78Q  C29  O47  single    1.325  0.020  1.325
 78Q  C29  O45  double    1.205  0.020  1.205
 78Q  C23  C24  single    1.543  0.020  1.543
 78Q  O47  C30  single    1.438  0.020  1.438
 78Q  C24  C25  single    1.528  0.020  1.528
 78Q  C24  C26  single    1.528  0.020  1.528
 78Q  C30  C31  single    1.498  0.020  1.498
 78Q  C32  C31  aromatic  1.391  0.020  1.391
 78Q  C32  C33  aromatic  1.396  0.020  1.396
 78Q  C27  C26  single    1.525  0.020  1.525
 78Q  C27  C28  single    1.531  0.020  1.531
 78Q  C31  C36  aromatic  1.390  0.020  1.390
 78Q  C26  O46  single    1.422  0.020  1.422
 78Q  O46  C39  single    1.405  0.020  1.405
 78Q  C37  C33  single    1.467  0.020  1.467
 78Q  C37  C38  double    1.334  0.020  1.334
 78Q  C33  C34  aromatic  1.399  0.020  1.399
 78Q  C28  C38  single    1.493  0.020  1.493
 78Q  C36  C35  aromatic  1.389  0.020  1.389
 78Q  C34  C35  aromatic  1.384  0.020  1.384
 78Q  N2   H1   single    0.890  0.020  1.040
 78Q  C5   H2   single    0.970  0.020  1.090
 78Q  C5   H3   single    0.970  0.020  1.090
 78Q  C7   H4   single    0.970  0.020  1.090
 78Q  C7   H5   single    0.970  0.020  1.090
 78Q  C8   H9   single    0.970  0.020  1.090
 78Q  C6   H16  single    0.970  0.020  1.090
 78Q  C6   H17  single    0.970  0.020  1.090
 78Q  C24  H26  single    0.970  0.020  1.090
 78Q  C25  H27  single    0.970  0.020  1.090
 78Q  C25  H28  single    0.970  0.020  1.090
 78Q  C25  H29  single    0.970  0.020  1.090
 78Q  C26  H30  single    0.970  0.020  1.090
 78Q  C27  H31  single    0.970  0.020  1.090
 78Q  C27  H32  single    0.970  0.020  1.090
 78Q  C28  H33  single    0.970  0.020  1.090
 78Q  C28  H34  single    0.970  0.020  1.090
 78Q  C30  H35  single    0.970  0.020  1.090
 78Q  C30  H36  single    0.970  0.020  1.090
 78Q  C32  H37  single    0.930  0.020  1.080
 78Q  C34  H38  single    0.930  0.020  1.080
 78Q  C35  H39  single    0.930  0.020  1.080
 78Q  C36  H40  single    0.930  0.020  1.080
 78Q  C37  H41  single    0.930  0.020  1.080
 78Q  C38  H42  single    0.930  0.020  1.080
 78Q  C39  H43  single    0.970  0.020  1.090
 78Q  C39  H44  single    0.970  0.020  1.090
 78Q  C39  H45  single    0.970  0.020  1.090
 78Q  N1   H6   single    0.890  0.020  1.040
 78Q  C23  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
 78Q  H1   N2   C8   108.30  3.000
 78Q  H1   N2   N1   109.92  3.000
 78Q  C8   N2   N1   108.36  3.000
 78Q  H6   N1   C7   111.14  3.000
 78Q  H6   N1   N2   107.30  3.000
 78Q  C7   N1   N2   112.54  3.000
 78Q  H3   C5   H2   107.25  3.000
 78Q  H3   C5   C6   110.50  3.000
 78Q  H2   C5   C6   109.60  3.000
 78Q  H3   C5   C8   110.96  3.000
 78Q  H2   C5   C8   108.77  3.000
 78Q  C6   C5   C8   109.70  3.000
 78Q  H5   C7   H4   107.29  3.000
 78Q  H5   C7   C6   109.75  3.000
 78Q  H4   C7   C6   110.55  3.000
 78Q  H5   C7   N1   112.29  3.000
 78Q  H4   C7   N1   108.44  3.000
 78Q  C6   C7   N1   108.52  3.000
 78Q  H9   C8   C29  108.06  3.000
 78Q  H9   C8   C5   108.67  3.000
 78Q  C29  C8   C5   110.84  3.000
 78Q  H9   C8   N2   107.40  3.000
 78Q  C29  C8   N2   109.49  3.000
 78Q  C5   C8   N2   112.24  3.000
 78Q  H17  C6   H16  107.23  3.000
 78Q  H17  C6   C7   108.93  3.000
 78Q  H16  C6   C7   110.20  3.000
 78Q  H17  C6   C5   109.52  3.000
 78Q  H16  C6   C5   110.07  3.000
 78Q  C7   C6   C5   110.80  3.000
 78Q  OXT  C23  O44  126.14  3.000
 78Q  OXT  C23  C24  117.51  3.000
 78Q  O44  C23  C24  116.32  3.000
 78Q  H26  C24  C26  108.09  3.000
 78Q  H26  C24  C25  108.48  3.000
 78Q  C26  C24  C25  111.89  3.000
 78Q  H26  C24  C23  108.59  3.000
 78Q  C26  C24  C23  110.09  3.000
 78Q  C25  C24  C23  109.63  3.000
 78Q  H29  C25  H28  107.82  3.000
 78Q  H29  C25  H27  107.59  3.000
 78Q  H28  C25  H27  106.97  3.000
 78Q  H29  C25  C24  111.03  3.000
 78Q  H28  C25  C24  112.31  3.000
 78Q  H27  C25  C24  110.90  3.000
 78Q  H30  C26  O46  109.59  3.000
 78Q  H30  C26  C27  108.35  3.000
 78Q  O46  C26  C27  109.42  3.000
 78Q  H30  C26  C24  108.18  3.000
 78Q  O46  C26  C24  108.29  3.000
 78Q  C27  C26  C24  112.96  3.000
 78Q  H32  C27  H31  106.32  3.000
 78Q  H32  C27  C28  109.53  3.000
 78Q  H31  C27  C28  108.44  3.000
 78Q  H32  C27  C26  109.63  3.000
 78Q  H31  C27  C26  108.87  3.000
 78Q  C28  C27  C26  113.78  3.000
 78Q  H34  C28  H33  106.99  3.000
 78Q  H34  C28  C38  108.66  3.000
 78Q  H33  C28  C38  110.15  3.000
 78Q  H34  C28  C27  108.72  3.000
 78Q  H33  C28  C27  110.54  3.000
 78Q  C38  C28  C27  111.63  3.000
 78Q  O47  C29  O45  123.88  3.000
 78Q  O45  C29  C8   125.06  3.000
 78Q  O47  C29  C8   111.05  3.000
 78Q  H36  C30  H35  108.18  3.000
 78Q  H36  C30  O47  109.79  3.000
 78Q  H35  C30  O47  109.68  3.000
 78Q  H36  C30  C31  110.94  3.000
 78Q  H35  C30  C31  111.33  3.000
 78Q  O47  C30  C31  106.91  3.000
 78Q  C36  C31  C32  119.27  3.000
 78Q  C36  C31  C30  120.31  3.000
 78Q  C32  C31  C30  120.41  3.000
 78Q  H37  C32  C33  119.10  3.000
 78Q  H37  C32  C31  119.21  3.000
 78Q  C33  C32  C31  121.69  3.000
 78Q  C37  C33  C34  123.01  3.000
 78Q  C34  C33  C32  117.98  3.000
 78Q  C37  C33  C32  119.01  3.000
 78Q  H38  C34  C35  119.09  3.000
 78Q  H38  C34  C33  120.17  3.000
 78Q  C35  C34  C33  120.74  3.000
 78Q  H39  C35  C36  119.87  3.000
 78Q  H39  C35  C34  119.69  3.000
 78Q  C36  C35  C34  120.45  3.000
 78Q  H40  C36  C35  120.04  3.000
 78Q  H40  C36  C31  120.09  3.000
 78Q  C35  C36  C31  119.87  3.000
 78Q  H41  C37  C38  118.39  3.000
 78Q  H41  C37  C33  115.32  3.000
 78Q  C38  C37  C33  126.28  3.000
 78Q  H42  C38  C37  119.73  3.000
 78Q  H42  C38  C28  115.43  3.000
 78Q  C37  C38  C28  124.84  3.000
 78Q  C39  O46  C26  114.96  3.000
 78Q  C30  O47  C29  117.82  3.000
 78Q  H45  C39  H44  108.15  3.000
 78Q  H45  C39  H43  107.81  3.000
 78Q  H44  C39  H43  108.32  3.000
 78Q  H45  C39  O46  112.66  3.000
 78Q  H44  C39  O46  111.97  3.000
 78Q  H43  C39  O46  107.77  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
 78Q  CONST_01  C34  C33  C32  C31     0.00   0.0  0
 78Q  CONST_02  C34  C35  C36  C31     0.00   0.0  0
 78Q  CONST_03  C35  C36  C31  C32     0.00   0.0  0
 78Q  CONST_04  C35  C34  C33  C32     0.00   0.0  0
 78Q  CONST_05  C36  C31  C32  C33     0.00   0.0  0
 78Q  CONST_06  C36  C35  C34  C33     0.00   0.0  0
 78Q  CONST_07  C33  C32  C31  C30   180.00   0.0  0
 78Q  CONST_08  C35  C36  C31  C30   180.00   0.0  0
 78Q  CONST_09  C37  C33  C32  C31   180.00   0.0  0
 78Q  CONST_10  C37  C33  C34  C35   180.00   0.0  0
 78Q  CONST_11  H39  C35  C36  C31   180.00   0.0  0
 78Q  CONST_12  H40  C36  C31  C32   180.00   0.0  0
 78Q  CONST_13  H38  C34  C33  C32   180.00   0.0  0
 78Q  CONST_14  H37  C32  C33  C34   180.00   0.0  0
 78Q  Var_01    C6   C7   N1   N2     63.71  30.0  1
 78Q  Var_02    C5   C6   C7   N1    -54.12  30.0  1
 78Q  Var_03    C8   C5   C6   C7     48.96  30.0  1
 78Q  Var_04    C8   N2   N1   C7    -66.17  30.0  1
 78Q  Var_05    O47  C30  C31  C32   -88.85  30.0  2
 78Q  Var_06    C38  C37  C33  C32  -168.94  30.0  1
 78Q  Var_07    C33  C37  C38  C28  -179.82   0.0  2
 78Q  Var_08    C31  C30  O47  C29  -174.98  30.0  3
 78Q  Var_09    C38  C28  C27  C26   172.80  30.0  3
 78Q  Var_10    C37  C38  C28  C27   118.40  30.0  3
 78Q  Var_11    O45  C29  O47  C30    -1.96  30.0  2
 78Q  Var_12    H43  C39  O46  C26  -177.59  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
 78Q  chir_01  C8   C5   N2   C29  positiv
 78Q  chir_02  C24  C23  C25  C26  positiv
 78Q  chir_03  C26  O46  C27  C24  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
 78Q  plan-1  C30  0.020
 78Q  plan-1  C31  0.020
 78Q  plan-1  C32  0.020
 78Q  plan-1  C33  0.020
 78Q  plan-1  C34  0.020
 78Q  plan-1  C35  0.020
 78Q  plan-1  C36  0.020
 78Q  plan-1  C37  0.020
 78Q  plan-1  H37  0.020
 78Q  plan-1  H38  0.020
 78Q  plan-1  H39  0.020
 78Q  plan-1  H40  0.020
 78Q  plan-2  C23  0.020
 78Q  plan-2  C24  0.020
 78Q  plan-2  O44  0.020
 78Q  plan-2  OXT  0.020
 78Q  plan-3  C8   0.020
 78Q  plan-3  C29  0.020
 78Q  plan-3  O45  0.020
 78Q  plan-3  O47  0.020
 78Q  plan-4  C28  0.020
 78Q  plan-4  C33  0.020
 78Q  plan-4  C37  0.020
 78Q  plan-4  C38  0.020
 78Q  plan-4  H41  0.020
 78Q  plan-4  H42  0.020

