# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 16:31:19 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: "(5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1CC/C=C/c2cccc(COC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2
#
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
 78R  78R  "11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone"  peptide  92  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_78R
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
 78R  N2   N  NH1   0  -0.445  -0.0695  -3.0261   1.2841
 78R  N1   N  NT    0  -0.355   1.1147  -2.5403   0.7459
 78R  C5   C  CH2   0  -0.469  -0.7524  -3.9382  -0.9489
 78R  C7   C  CH2   0  -0.304   1.5946  -3.1385  -0.5100
 78R  C8   C  CH1   0  -0.201  -1.1087  -3.0430   0.2721
 78R  C6   C  CH2   0  -0.485   0.7205  -4.3263  -0.8741
 78R  C23  C  C     0   0.609  -0.0986   3.1496  -0.0453
 78R  C24  C  CH1   0  -0.409  -1.3670   3.9211  -0.3647
 78R  C25  C  CH3   0  -0.666  -1.3400   5.2037   0.4700
 78R  C26  C  CH1   0   0.099  -2.6085   3.0636  -0.0734
 78R  C27  C  CH2   0  -0.438  -3.8738   3.7212  -0.6236
 78R  C28  C  CH2   0  -0.500  -5.1927   3.2476   0.0037
 78R  C29  C  C     0   0.587  -2.4103  -3.4851   0.8954
 78R  C30  C  CH2   0  -0.247  -4.7643  -3.4789   0.5524
 78R  C31  C  CR6   0   0.105  -5.7080  -2.5978  -0.2112
 78R  C32  C  CR16  0  -0.365  -5.5711  -1.2193  -0.1248
 78R  C33  C  CR6   0   0.174  -6.4049  -0.3528  -0.8323
 78R  C34  C  CR16  0  -0.331  -7.4110  -0.9157  -1.6232
 78R  C35  C  CR16  0  -0.226  -7.5691  -2.2908  -1.7014
 78R  C36  C  CR16  0  -0.327  -6.7145  -3.1363  -1.0057
 78R  C37  C  C1    0  -0.306  -6.2381   1.1053  -0.7926
 78R  C38  C  C1    0  -0.176  -5.3947   1.7680   0.0006
 78R  O44  O  O     0  -0.487   0.0664   2.5978   1.0304
 78R  O45  O  O     0  -0.439  -2.5063  -4.0916   1.9306
 78R  O46  O  O2    0  -0.500  -2.4895   1.7948  -0.6874
 78R  O47  O  O2    0  -0.456  -3.4330  -3.1454   0.1246
 78R  N4   N  NH1   0  -0.640   0.8495   3.1767  -0.9995
 78R  C19  C  CH1   0  -0.171   2.1368   2.5342  -0.8735
 78R  C18  C  C     0   0.586   1.9593   1.0678  -0.4584
 78R  O43  O  O     0  -0.488   1.1347   0.3639  -1.0205
 78R  C20  C  CH1   0  -0.267   3.1977   3.3838  -0.1475
 78R  C21  C  CH3   0  -0.651   3.4459   4.6665  -0.9379
 78R  C22  C  CH3   0  -0.656   2.9029   3.7308   1.3104
 78R  N3   N  NH1   0  -0.652   2.8245   0.5621   0.4300
 78R  C10  C  CH1   0  -0.170   2.8969  -0.8558   0.6738
 78R  C11  C  CH2   0  -0.568   4.0194  -1.1542   1.6780
 78R  C12  C  CR6   0   0.150   5.3463  -0.6332   1.1969
 78R  C17  C  CR16  0  -0.364   5.8967   0.5214   1.7489
 78R  C16  C  CR16  0  -0.225   7.0901   1.0266   1.2490
 78R  C13  C  CR16  0  -0.379   6.0065  -1.2740   0.1547
 78R  C14  C  CR6   0   0.372   7.2045  -0.7686  -0.3409
 78R  C15  C  CR16  0  -0.394   7.7476   0.3924   0.2078
 78R  O42  O  OH1   0  -0.631   7.7957  -1.4384  -1.3490
 78R  C9   C  C     0   0.567   1.5768  -1.3697   1.2566
 78R  O41  O  O     0  -0.463   1.0567  -0.7850   2.1844
 78R  H1   H  HNH1  0   0.370   0.0885  -3.9482   1.6752
 78R  H2   H  HCH2  0   0.260  -1.3618  -4.8436  -0.9772
 78R  H3   H  HCH2  0   0.255  -0.9574  -3.3955  -1.8723
 78R  H4   H  HCH2  0   0.252   1.5544  -2.3972  -1.3118
 78R  H5   H  HCH2  0   0.254   2.6294  -3.4712  -0.4057
 78R  H9   H  HCH1  0   0.291  -1.2270  -2.0115  -0.0667
 78R  H16  H  HCH2  0   0.247   0.8666  -5.1323  -0.1520
 78R  H17  H  HCH2  0   0.269   1.0554  -4.7156  -1.8355
 78R  H26  H  HCH1  0   0.251  -1.3768   4.1930  -1.4264
 78R  H27  H  HCH3  0   0.242  -0.4294   5.7742   0.2828
 78R  H28  H  HCH3  0   0.244  -2.1797   5.8563   0.2350
 78R  H29  H  HCH3  0   0.232  -1.3798   4.9752   1.5357
 78R  H30  H  HCH1  0   0.207  -2.6974   2.9516   1.0173
 78R  H31  H  HCH2  0   0.237  -3.8245   4.8022  -0.4820
 78R  H32  H  HCH2  0   0.231  -3.8993   3.5571  -1.7048
 78R  H33  H  HCH2  0   0.238  -5.2267   3.6027   1.0385
 78R  H34  H  HCH2  0   0.243  -6.0155   3.7368  -0.5229
 78R  H35  H  HCH2  0   0.261  -4.8596  -3.3103   1.6268
 78R  H36  H  HCH2  0   0.263  -4.9575  -4.5353   0.3563
 78R  H37  H  HCR6  0   0.232  -4.7857  -0.8130   0.5004
 78R  H38  H  HCR6  0   0.254  -8.0738  -0.2673  -2.1839
 78R  H39  H  HCR6  0   0.258  -8.3550  -2.7082  -2.3174
 78R  H40  H  HCR6  0   0.257  -6.8284  -4.2104  -1.0862
 78R  H41  H  H     0   0.237  -6.8538   1.6675  -1.4904
 78R  H42  H  H     0   0.233  -4.8066   1.2143   0.7248
 78R  H43  H  HCH3  0   0.208  -2.6605  -0.1923  -0.3409
 78R  H44  H  HCH3  0   0.258  -1.1401   0.5005   0.2462
 78R  H45  H  HCH3  0   0.200  -2.6423   0.7859   1.1317
 78R  H22  H  HNH1  0   0.402   0.6196   3.5872  -1.8883
 78R  H14  H  HCH1  0   0.294   2.5058   2.4353  -1.9005
 78R  H15  H  HCH1  0   0.222   4.1303   2.8072  -0.1865
 78R  H18  H  HCH3  0   0.223   2.5677   5.3138  -0.9152
 78R  H19  H  HCH3  0   0.237   4.2776   5.2262  -0.5085
 78R  H20  H  HCH3  0   0.230   3.6892   4.4606  -1.9818
 78R  H23  H  HCH3  0   0.227   2.6431   2.8670   1.9204
 78R  H24  H  HCH3  0   0.232   3.7798   4.2039   1.7547
 78R  H25  H  HCH3  0   0.226   2.0772   4.4381   1.3882
 78R  H21  H  HNH1  0   0.405   3.4845   1.1626   0.8928
 78R  H7   H  HCH1  0   0.285   3.1418  -1.3519  -0.2664
 78R  H11  H  HCH2  0   0.274   3.7670  -0.7088   2.6425
 78R  H12  H  HCH2  0   0.281   4.0660  -2.2350   1.8284
 78R  H10  H  HCR6  0   0.254   5.4039   1.0186   2.5765
 78R  H6   H  HCR6  0   0.262   7.5170   1.9238   1.6779
 78R  H13  H  HCR6  0   0.251   5.5940  -2.1778  -0.2813
 78R  H8   H  HCR6  0   0.272   8.6801   0.7943  -0.1718
 78R  H46  H  HOH1  0   0.474   8.6193  -1.0082  -1.6042
 78R  C39  C  CH3   0  -0.435  -2.2091   0.6830   0.1308

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
 78R  O41  C9   double    1.214  0.020  1.214
 78R  C6   C7   single    1.519  0.020  1.519
 78R  C6   C5   single    1.525  0.020  1.525
 78R  C7   N1   single    1.471  0.020  1.471
 78R  C9   N1   single    1.358  0.020  1.358
 78R  C9   C10  single    1.532  0.020  1.532
 78R  C21  C20  single    1.527  0.020  1.527
 78R  C11  C10  single    1.535  0.020  1.535
 78R  C11  C12  single    1.505  0.020  1.505
 78R  N1   N2   single    1.389  0.020  1.389
 78R  C5   C8   single    1.555  0.020  1.555
 78R  N3   C10  single    1.441  0.020  1.441
 78R  N3   C18  single    1.339  0.020  1.339
 78R  C12  C17  aromatic  1.393  0.020  1.393
 78R  C12  C13  aromatic  1.390  0.020  1.390
 78R  C8   N2   single    1.451  0.020  1.451
 78R  C8   C29  single    1.509  0.020  1.509
 78R  C22  C20  single    1.527  0.020  1.527
 78R  C17  C16  aromatic  1.389  0.020  1.389
 78R  C20  C19  single    1.541  0.020  1.541
 78R  C19  C18  single    1.534  0.020  1.534
 78R  C19  N4   single    1.444  0.020  1.444
 78R  O44  C23  double    1.220  0.020  1.220
 78R  C18  O43  double    1.221  0.020  1.221
 78R  C13  C14  aromatic  1.392  0.020  1.392
 78R  C16  C15  aromatic  1.385  0.020  1.385
 78R  C14  C15  aromatic  1.394  0.020  1.394
 78R  C14  O42  single    1.347  0.020  1.347
 78R  C29  O47  single    1.325  0.020  1.325
 78R  C29  O45  double    1.204  0.020  1.204
 78R  C23  N4   single    1.345  0.020  1.345
 78R  C23  C24  single    1.519  0.020  1.519
 78R  O47  C30  single    1.438  0.020  1.438
 78R  C24  C25  single    1.531  0.020  1.531
 78R  C24  C26  single    1.537  0.020  1.537
 78R  C30  C31  single    1.500  0.020  1.500
 78R  C32  C31  aromatic  1.388  0.020  1.388
 78R  C32  C33  aromatic  1.395  0.020  1.395
 78R  C27  C26  single    1.529  0.020  1.529
 78R  C27  C28  single    1.535  0.020  1.535
 78R  C31  C36  single    1.391  0.020  1.391
 78R  C26  O46  single    1.415  0.020  1.415
 78R  O46  C39  single    1.409  0.020  1.409
 78R  C37  C33  single    1.468  0.020  1.468
 78R  C37  C38  double    1.334  0.020  1.334
 78R  C33  C34  single    1.398  0.020  1.398
 78R  C28  C38  single    1.493  0.020  1.493
 78R  C36  C35  aromatic  1.389  0.020  1.389
 78R  C34  C35  aromatic  1.386  0.020  1.386
 78R  N2   H1   single    0.890  0.020  1.040
 78R  C5   H2   single    0.970  0.020  1.090
 78R  C5   H3   single    0.970  0.020  1.090
 78R  C7   H4   single    0.970  0.020  1.090
 78R  C7   H5   single    0.970  0.020  1.090
 78R  C16  H6   single    0.930  0.020  1.080
 78R  C10  H7   single    0.970  0.020  1.090
 78R  C15  H8   single    0.930  0.020  1.080
 78R  C8   H9   single    0.970  0.020  1.090
 78R  C17  H10  single    0.930  0.020  1.080
 78R  C11  H11  single    0.970  0.020  1.090
 78R  C11  H12  single    0.970  0.020  1.090
 78R  C13  H13  single    0.930  0.020  1.080
 78R  C19  H14  single    0.970  0.020  1.090
 78R  C20  H15  single    0.970  0.020  1.090
 78R  C6   H16  single    0.970  0.020  1.090
 78R  C6   H17  single    0.970  0.020  1.090
 78R  C21  H18  single    0.970  0.020  1.090
 78R  C21  H19  single    0.970  0.020  1.090
 78R  C21  H20  single    0.970  0.020  1.090
 78R  N3   H21  single    0.860  0.020  1.020
 78R  N4   H22  single    0.860  0.020  1.020
 78R  C22  H23  single    0.970  0.020  1.090
 78R  C22  H24  single    0.970  0.020  1.090
 78R  C22  H25  single    0.970  0.020  1.090
 78R  C24  H26  single    0.970  0.020  1.090
 78R  C25  H27  single    0.970  0.020  1.090
 78R  C25  H28  single    0.970  0.020  1.090
 78R  C25  H29  single    0.970  0.020  1.090
 78R  C26  H30  single    0.970  0.020  1.090
 78R  C27  H31  single    0.970  0.020  1.090
 78R  C27  H32  single    0.970  0.020  1.090
 78R  C28  H33  single    0.970  0.020  1.090
 78R  C28  H34  single    0.970  0.020  1.090
 78R  C30  H35  single    0.970  0.020  1.090
 78R  C30  H36  single    0.970  0.020  1.090
 78R  C32  H37  single    0.930  0.020  1.080
 78R  C34  H38  single    0.930  0.020  1.080
 78R  C35  H39  single    0.930  0.020  1.080
 78R  C36  H40  single    0.930  0.020  1.080
 78R  C37  H41  single    0.930  0.020  1.080
 78R  C38  H42  single    0.930  0.020  1.080
 78R  C39  H43  single    0.970  0.020  1.090
 78R  C39  H44  single    0.970  0.020  1.090
 78R  C39  H45  single    0.970  0.020  1.090
 78R  O42  H46  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
 78R  H1   N2   C8   111.73  3.000
 78R  H1   N2   N1   109.56  3.000
 78R  C8   N2   N1   110.16  3.000
 78R  C9   N1   C7   124.08  3.000
 78R  C9   N1   N2   116.49  3.000
 78R  C7   N1   N2   117.82  3.000
 78R  H3   C5   H2   106.61  3.000
 78R  H3   C5   C6   110.47  3.000
 78R  H2   C5   C6   109.23  3.000
 78R  H3   C5   C8   109.59  3.000
 78R  H2   C5   C8   111.71  3.000
 78R  C6   C5   C8   109.22  3.000
 78R  H5   C7   H4   108.16  3.000
 78R  H5   C7   C6   109.27  3.000
 78R  H4   C7   C6   109.47  3.000
 78R  H5   C7   N1   110.57  3.000
 78R  H4   C7   N1   109.78  3.000
 78R  C6   C7   N1   109.56  3.000
 78R  H9   C8   C29  108.14  3.000
 78R  H9   C8   C5   108.96  3.000
 78R  C29  C8   C5   110.68  3.000
 78R  H9   C8   N2   106.44  3.000
 78R  C29  C8   N2   109.46  3.000
 78R  C5   C8   N2   112.97  3.000
 78R  H17  C6   H16  106.17  3.000
 78R  H17  C6   C7   108.29  3.000
 78R  H16  C6   C7   109.98  3.000
 78R  H17  C6   C5   110.14  3.000
 78R  H16  C6   C5   110.46  3.000
 78R  C7   C6   C5   111.63  3.000
 78R  N4   C23  O44  122.62  3.000
 78R  N4   C23  C24  115.42  3.000
 78R  O44  C23  C24  121.88  3.000
 78R  H26  C24  C26  108.35  3.000
 78R  H26  C24  C25  108.70  3.000
 78R  C26  C24  C25  112.24  3.000
 78R  H26  C24  C23  109.71  3.000
 78R  C26  C24  C23  110.57  3.000
 78R  C25  C24  C23  107.23  3.000
 78R  H29  C25  H28  107.95  3.000
 78R  H29  C25  H27  107.93  3.000
 78R  H28  C25  H27  107.05  3.000
 78R  H29  C25  C24  110.89  3.000
 78R  H28  C25  C24  111.77  3.000
 78R  H27  C25  C24  111.07  3.000
 78R  H30  C26  O46  110.24  3.000
 78R  H30  C26  C27  109.50  3.000
 78R  O46  C26  C27  107.41  3.000
 78R  H30  C26  C24  108.07  3.000
 78R  O46  C26  C24  110.50  3.000
 78R  C27  C26  C24  111.13  3.000
 78R  H32  C27  H31  106.13  3.000
 78R  H32  C27  C28  109.72  3.000
 78R  H31  C27  C28  106.94  3.000
 78R  H32  C27  C26  108.09  3.000
 78R  H31  C27  C26  110.00  3.000
 78R  C28  C27  C26  115.55  3.000
 78R  H34  C28  H33  106.68  3.000
 78R  H34  C28  C38  109.92  3.000
 78R  H33  C28  C38  108.61  3.000
 78R  H34  C28  C27  108.18  3.000
 78R  H33  C28  C27  108.23  3.000
 78R  C38  C28  C27  114.90  3.000
 78R  O47  C29  O45  124.61  3.000
 78R  O45  C29  C8   124.86  3.000
 78R  O47  C29  C8   110.51  3.000
 78R  H36  C30  H35  108.10  3.000
 78R  H36  C30  O47  109.57  3.000
 78R  H35  C30  O47  109.75  3.000
 78R  H36  C30  C31  111.44  3.000
 78R  H35  C30  C31  110.81  3.000
 78R  O47  C30  C31  107.15  3.000
 78R  C36  C31  C32  119.44  3.000
 78R  C36  C31  C30  121.24  3.000
 78R  C32  C31  C30  119.32  3.000
 78R  H37  C32  C33  119.55  3.000
 78R  H37  C32  C31  118.69  3.000
 78R  C33  C32  C31  121.75  3.000
 78R  C37  C33  C34  119.80  3.000
 78R  C34  C33  C32  117.83  3.000
 78R  C37  C33  C32  122.36  3.000
 78R  H38  C34  C35  119.64  3.000
 78R  H38  C34  C33  119.47  3.000
 78R  C35  C34  C33  120.89  3.000
 78R  H39  C35  C36  119.82  3.000
 78R  H39  C35  C34  119.83  3.000
 78R  C36  C35  C34  120.35  3.000
 78R  H40  C36  C35  120.11  3.000
 78R  H40  C36  C31  120.17  3.000
 78R  C35  C36  C31  119.72  3.000
 78R  H41  C37  C38  118.87  3.000
 78R  H41  C37  C33  115.58  3.000
 78R  C38  C37  C33  125.54  3.000
 78R  H42  C38  C37  119.08  3.000
 78R  H42  C38  C28  115.53  3.000
 78R  C37  C38  C28  125.38  3.000
 78R  C39  O46  C26  118.20  3.000
 78R  C30  O47  C29  118.83  3.000
 78R  H22  N4   C19  117.54  3.000
 78R  H22  N4   C23  118.30  3.000
 78R  C19  N4   C23  123.87  3.000
 78R  H14  C19  C20  105.04  3.000
 78R  H14  C19  C18  101.90  3.000
 78R  C20  C19  C18  118.63  3.000
 78R  H14  C19  N4   104.98  3.000
 78R  C18  C19  N4   110.22  3.000
 78R  C20  C19  N4   114.18  3.000
 78R  N3   C18  O43  121.59  3.000
 78R  O43  C18  C19  120.30  3.000
 78R  N3   C18  C19  117.75  3.000
 78R  H15  C20  C22  108.50  3.000
 78R  H15  C20  C21  106.56  3.000
 78R  C22  C20  C21  109.55  3.000
 78R  H15  C20  C19  106.18  3.000
 78R  C22  C20  C19  116.24  3.000
 78R  C21  C20  C19  109.34  3.000
 78R  H20  C21  H19  107.66  3.000
 78R  H20  C21  H18  108.13  3.000
 78R  H19  C21  H18  107.53  3.000
 78R  H20  C21  C20  111.89  3.000
 78R  H19  C21  C20  110.57  3.000
 78R  H18  C21  C20  110.90  3.000
 78R  H25  C22  H24  107.36  3.000
 78R  H25  C22  H23  107.10  3.000
 78R  H24  C22  H23  107.91  3.000
 78R  H25  C22  C20  111.21  3.000
 78R  H24  C22  C20  109.40  3.000
 78R  H23  C22  C20  113.61  3.000
 78R  H21  N3   C10  118.49  3.000
 78R  H21  N3   C18  120.27  3.000
 78R  C10  N3   C18  121.09  3.000
 78R  H7   C10  C9   111.64  3.000
 78R  H7   C10  C11  108.13  3.000
 78R  C9   C10  C11  108.43  3.000
 78R  H7   C10  N3   108.24  3.000
 78R  C11  C10  N3   109.80  3.000
 78R  C9   C10  N3   110.56  3.000
 78R  H12  C11  H11  106.97  3.000
 78R  H12  C11  C12  110.43  3.000
 78R  H11  C11  C12  110.19  3.000
 78R  H12  C11  C10  108.27  3.000
 78R  H11  C11  C10  109.23  3.000
 78R  C12  C11  C10  111.61  3.000
 78R  C13  C12  C17  119.44  3.000
 78R  C13  C12  C11  119.93  3.000
 78R  C17  C12  C11  120.58  3.000
 78R  H10  C17  C16  119.90  3.000
 78R  H10  C17  C12  120.21  3.000
 78R  C16  C17  C12  119.89  3.000
 78R  H6   C16  C15  119.36  3.000
 78R  H6   C16  C17  119.86  3.000
 78R  C15  C16  C17  120.79  3.000
 78R  H13  C13  C14  119.13  3.000
 78R  H13  C13  C12  120.32  3.000
 78R  C14  C13  C12  120.56  3.000
 78R  O42  C14  C15  122.52  3.000
 78R  O42  C14  C13  117.63  3.000
 78R  C15  C14  C13  119.84  3.000
 78R  H8   C15  C14  120.40  3.000
 78R  H8   C15  C16  120.12  3.000
 78R  C14  C15  C16  119.48  3.000
 78R  H46  O42  C14  110.57  3.000
 78R  O41  C9   C10  119.90  3.000
 78R  C10  C9   N1   116.06  3.000
 78R  O41  C9   N1   123.83  3.000
 78R  H45  C39  H44  107.86  3.000
 78R  H45  C39  H43  107.84  3.000
 78R  H44  C39  H43  108.47  3.000
 78R  H45  C39  O46  112.20  3.000
 78R  H44  C39  O46  112.87  3.000
 78R  H43  C39  O46  107.42  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
 78R  CONST_01  C34  C33  C32  C31     0.00   0.0  0
 78R  CONST_02  C34  C35  C36  C31     0.00   0.0  0
 78R  CONST_03  C35  C36  C31  C32     0.00   0.0  0
 78R  CONST_04  C35  C34  C33  C32     0.00   0.0  0
 78R  CONST_05  C36  C31  C32  C33     0.00   0.0  0
 78R  CONST_06  C36  C35  C34  C33     0.00   0.0  0
 78R  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 78R  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 78R  CONST_09  C14  C13  C12  C17     0.00   0.0  0
 78R  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 78R  CONST_11  C13  C12  C17  C16     0.00   0.0  0
 78R  CONST_12  C13  C14  C15  C16     0.00   0.0  0
 78R  CONST_13  C10  C9   N1   N2    180.00   0.0  0
 78R  CONST_15  C19  N4   C23  C24   180.00   0.0  0
 78R  CONST_16  C10  N3   C18  C19   180.00   0.0  0
 78R  CONST_17  C16  C17  C12  C11   180.00   0.0  0
 78R  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 78R  CONST_19  O42  C14  C13  C12   180.00   0.0  0
 78R  CONST_20  O42  C14  C15  C16   180.00   0.0  0
 78R  CONST_21  O41  C9   N1   N2      0.00   0.0  0
 78R  CONST_22  O41  C9   N1   C7    180.00   0.0  0
 78R  CONST_23  C19  N4   C23  O44     0.00   0.0  0
 78R  CONST_24  C10  N3   C18  O43     0.00   0.0  0
 78R  CONST_25  H37  C32  C31  C30     0.00   0.0  0
 78R  CONST_26  H40  C36  C31  C30     0.00   0.0  0
 78R  CONST_27  H39  C35  C36  C31   180.00   0.0  0
 78R  CONST_28  H38  C34  C33  C32   180.00   0.0  0
 78R  CONST_29  H6   C16  C17  C12   180.00   0.0  0
 78R  CONST_30  H13  C13  C12  C17   180.00   0.0  0
 78R  CONST_31  H8   C15  C16  C17   180.00   0.0  0
 78R  CONST_32  H10  C17  C12  C13   180.00   0.0  0
 78R  CONST_33  H22  N4   C23  C24     0.00   0.0  0
 78R  CONST_34  H21  N3   C18  C19     0.00   0.0  0
 78R  Var_01    C33  C37  C38  C28   177.67   0.0  0
 78R  Var_02    C6   C7   N1   N2     -6.70  30.0  3
 78R  Var_03    C5   C6   C7   N1     55.20  30.0  1
 78R  Var_04    C8   C5   C6   C7    -44.35  30.0  1
 78R  Var_05    C8   N2   N1   C7    -50.57  30.0  1
 78R  Var_06    C38  C28  C27  C26   -52.76  30.0  1
 78R  Var_07    C37  C38  C28  C27  -106.47  30.0  1
 78R  Var_08    C31  C30  O47  C29   160.73  30.0  1
 78R  Var_09    O47  C30  C31  C32   -57.51  30.0  1
 78R  Var_10    C38  C37  C33  C32    -7.22  30.0  1
 78R  Var_11    O45  C29  O47  C30     1.94  30.0  1
 78R  Var_12    C17  C12  C11  C10   104.44  30.0  2
 78R  Var_13    H42  C38  C37  C33    -3.46   0.0  0
 78R  Var_14    H43  C39  O46  C26   150.27  30.0  3
 78R  Var_15    H18  C21  C20  C19    67.63  30.0  3
 78R  Var_16    H23  C22  C20  C19    51.22  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
 78R  chir_01  C8   C5   N2   C29  positiv
 78R  chir_02  C24  C23  C25  C26  positiv
 78R  chir_03  C26  O46  C27  C24  positiv
 78R  chir_04  C19  N4   C20  C18  negativ
 78R  chir_05  C10  N3   C11  C9   negativ

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
 78R  plan-1  C8   0.020
 78R  plan-1  C29  0.020
 78R  plan-1  O45  0.020
 78R  plan-1  O47  0.020
 78R  plan-2  C28  0.020
 78R  plan-2  C33  0.020
 78R  plan-2  C37  0.020
 78R  plan-2  C38  0.020
 78R  plan-2  H41  0.020
 78R  plan-2  H42  0.020
 78R  plan-3  C30  0.020
 78R  plan-3  C31  0.020
 78R  plan-3  C32  0.020
 78R  plan-3  C33  0.020
 78R  plan-3  C34  0.020
 78R  plan-3  C35  0.020
 78R  plan-3  C36  0.020
 78R  plan-3  C37  0.020
 78R  plan-3  H37  0.020
 78R  plan-3  H38  0.020
 78R  plan-3  H39  0.020
 78R  plan-3  H40  0.020
 78R  plan-4  C11  0.020
 78R  plan-4  C12  0.020
 78R  plan-4  C17  0.020
 78R  plan-4  C16  0.020
 78R  plan-4  C13  0.020
 78R  plan-4  C14  0.020
 78R  plan-4  C15  0.020
 78R  plan-4  O42  0.020
 78R  plan-4  H10  0.020
 78R  plan-4  H6   0.020
 78R  plan-4  H13  0.020
 78R  plan-4  H8   0.020
 78R  plan-5  C19  0.020
 78R  plan-5  C18  0.020
 78R  plan-5  O43  0.020
 78R  plan-5  N3   0.020
 78R  plan-5  C10  0.020
 78R  plan-5  H21  0.020
 78R  plan-6  N2   0.020
 78R  plan-6  N1   0.020
 78R  plan-6  C7   0.020
 78R  plan-6  C10  0.020
 78R  plan-6  C9   0.020
 78R  plan-6  O41  0.020
 78R  plan-7  C23  0.020
 78R  plan-7  C24  0.020
 78R  plan-7  O44  0.020
 78R  plan-7  N4   0.020
 78R  plan-7  C19  0.020
 78R  plan-7  H22  0.020

