# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 18:43:17 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4
#
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
 79P  79P  (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide  ligand  86  43  .  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_79P
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
 79P  N1   N  NH1   0  -0.629   2.7556   0.1678  -0.8349
 79P  C13  C  C     0   0.582   0.7308  -1.0629  -0.4218
 79P  C17  C  CH2   0  -0.551  -1.9055  -2.9015   1.0501
 79P  C26  C  C     0   0.578  -2.3698  -0.4304   0.9789
 79P  C50  C  CH2   0  -0.308   6.3762   1.3599  -1.6764
 79P  C51  C  CH2   0  -0.188   7.8125   1.8020  -1.4720
 79P  O52  O  O2    0  -0.484   8.1119   2.9560  -2.2255
 79P  C53  C  CH2   0  -0.190   7.2389   4.0118  -1.8900
 79P  C54  C  CH2   0  -0.304   5.7890   3.6264  -2.1108
 79P  N55  N  NT    0  -0.418   5.4702   2.4423  -1.3329
 79P  C56  C  CH2   0  -0.401   4.0919   2.0602  -1.4836
 79P  C2   C  C     0   0.527   3.6592   1.0664  -0.4148
 79P  O3   O  O     0  -0.489   4.0734   1.1221   0.7324
 79P  C11  C  CH1   0  -0.214   2.1740  -0.8423   0.0172
 79P  C12  C  CH3   0  -0.654   2.9463  -2.1592  -0.0685
 79P  N15  N  NH1   0  -0.626  -0.1396  -1.2460   0.5814
 79P  C16  C  CH1   0  -0.213  -1.5341  -1.5639   0.3910
 79P  C66  C  CR5   0   0.015  -1.0103  -4.0054   0.5989
 79P  C67  C  CR56  0   0.017   0.1885  -4.4444   1.2472
 79P  C63  C  CR16  0  -0.365   0.8293  -4.0887   2.4395
 79P  C62  C  CR16  0  -0.273   2.0109  -4.7182   2.7778
 79P  C61  C  CR16  0  -0.278   2.5723  -5.6999   1.9437
 79P  C60  C  CR16  0  -0.312   1.9598  -6.0754   0.7634
 79P  C68  C  CR56  0   0.363   0.7650  -5.4402   0.4279
 79P  N69  N  NR15  0  -0.687  -0.0506  -5.5952  -0.6542
 79P  C65  C  CR15  0  -0.072  -1.1085  -4.7369  -0.5510
 79P  N28  N  NH1   0  -0.622  -3.2112   0.1575   0.1234
 79P  C29  C  CH1   0  -0.117  -4.0479   1.2916   0.4417
 79P  C30  C  CH2   0  -0.559  -3.7060   2.4583  -0.4967
 79P  C41  C  CR6   0   0.167  -2.2531   2.8293  -0.3997
 79P  C46  C  CR16  0  -0.304  -1.3074   2.2777  -1.2594
 79P  C45  C  CR16  0  -0.227   0.0402   2.5832  -1.1259
 79P  C44  C  CR16  0  -0.276   0.4636   3.4478  -0.1264
 79P  C43  C  CR16  0  -0.238  -0.4704   4.0070   0.7363
 79P  C42  C  CR16  0  -0.306  -1.8163   3.6978   0.5982
 79P  C31  C  CH1   0   0.058  -5.5260   0.8720   0.3881
 79P  O32  O  OH1   0  -0.657  -5.7434  -0.2508   1.2137
 79P  C37  C  CH1   0  -0.312  -6.5038   2.0171   0.6882
 79P  C38  C  CH3   0  -0.686  -6.2804   2.6601   2.0552
 79P  C39  C  CH2   0  -0.122  -7.9344   1.5148   0.5289
 79P  O40  O  OH1   0  -0.674  -8.8163   2.6153   0.5834
 79P  H1   H  HNH1  0   0.399   2.5187   0.1269  -1.8147
 79P  H2   H  HCH2  0   0.254  -1.8549  -2.7957   2.1365
 79P  H3   H  HCH2  0   0.266  -2.9493  -3.1173   0.8090
 79P  H5   H  HCH2  0   0.245   6.1858   0.4970  -1.0342
 79P  H6   H  HCH2  0   0.202   7.9845   1.9870  -0.4021
 79P  H7   H  HCH2  0   0.238   8.4953   1.0140  -1.7928
 79P  H8   H  HCH2  0   0.202   7.3797   4.3074  -0.8404
 79P  H9   H  HCH2  0   0.238   7.5001   4.8650  -2.5177
 79P  H10  H  HCH2  0   0.245   5.1501   4.4535  -1.7910
 79P  H11  H  HCH2  0   0.201   5.6091   3.4722  -3.1886
 79P  H13  H  HCH2  0   0.275   3.4655   2.9507  -1.3590
 79P  H14  H  HCH2  0   0.228   3.8681   1.6695  -2.4903
 79P  H15  H  HCH1  0   0.273   2.2011  -0.4742   1.0437
 79P  H16  H  HCH3  0   0.231   2.9762  -2.5212  -1.0964
 79P  H17  H  HCH3  0   0.245   3.9699  -2.0095   0.2736
 79P  H18  H  HCH3  0   0.262   2.4888  -2.9289   0.5525
 79P  H19  H  HNH1  0   0.401   0.1893  -1.1528   1.5302
 79P  H20  H  HCH1  0   0.282  -1.6978  -1.6544  -0.6826
 79P  H21  H  HCR6  0   0.238   0.4078  -3.3315   3.0903
 79P  H22  H  HCR6  0   0.245   2.5179  -4.4502   3.6959
 79P  H23  H  HCR6  0   0.247   3.5025  -6.1725   2.2322
 79P  H24  H  HCR6  0   0.257   2.3950  -6.8330   0.1238
 79P  H25  H  HNR5  0   0.407   0.0940  -6.2413  -1.4113
 79P  H26  H  HCR5  0   0.281  -1.8661  -4.7063  -1.3186
 79P  H27  H  HNH1  0   0.398  -3.2389  -0.1847  -0.8250
 79P  H28  H  HCH1  0   0.262  -3.7978   1.5890   1.4632
 79P  H29  H  HCH2  0   0.258  -3.9656   2.1849  -1.5241
 79P  H30  H  HCH2  0   0.267  -4.3211   3.3211  -0.2367
 79P  H31  H  HCR6  0   0.241  -1.6237   1.6036  -2.0464
 79P  H32  H  HCR6  0   0.239   0.7569   2.1415  -1.8056
 79P  H33  H  HCR6  0   0.246   1.5127   3.6937  -0.0213
 79P  H34  H  HCR6  0   0.253  -0.1513   4.6867   1.5162
 79P  H35  H  HCR6  0   0.244  -2.5377   4.1427   1.2748
 79P  H36  H  HCH1  0   0.233  -5.7337   0.5235  -0.6312
 79P  H37  H  HOH1  0   0.442  -5.4976  -0.0271   2.1175
 79P  H38  H  HCH1  0   0.240  -6.3498   2.7765  -0.0860
 79P  H39  H  HCH3  0   0.218  -6.3827   1.9363   2.8677
 79P  H40  H  HCH3  0   0.234  -5.2940   3.1181   2.1419
 79P  H41  H  HCH3  0   0.248  -7.0112   3.4468   2.2354
 79P  H42  H  HCH2  0   0.195  -8.0220   0.9863  -0.4312
 79P  H43  H  HCH2  0   0.194  -8.1587   0.7846   1.3157
 79P  H44  H  HOH1  0   0.454  -9.7157   2.2770   0.5938
 79P  O14  O  O     0  -0.489   0.4369  -1.1026  -1.6067
 79P  O27  O  O     0  -0.497  -2.2410  -0.1150   2.1533
 79P  H4   H  HCH2  0   0.203   6.2335   1.0288  -2.7196

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
 79P  C37  C31  single    1.535  0.020  1.535
 79P  C37  C38  single    1.527  0.020  1.527
 79P  C37  C39  single    1.525  0.020  1.525
 79P  C31  O32  single    1.411  0.020  1.411
 79P  C31  C29  single    1.537  0.020  1.537
 79P  C39  O40  single    1.411  0.020  1.411
 79P  C30  C29  single    1.536  0.020  1.536
 79P  C30  C41  single    1.503  0.020  1.503
 79P  C42  C41  aromatic  1.393  0.020  1.393
 79P  C42  C43  aromatic  1.388  0.020  1.388
 79P  C29  N28  single    1.445  0.020  1.445
 79P  C41  C46  aromatic  1.392  0.020  1.392
 79P  C43  C44  aromatic  1.389  0.020  1.389
 79P  C46  C45  aromatic  1.388  0.020  1.388
 79P  C44  C45  aromatic  1.388  0.020  1.388
 79P  N28  C26  single    1.336  0.020  1.336
 79P  C26  O27  double    1.223  0.020  1.223
 79P  C26  C16  single    1.526  0.020  1.526
 79P  C17  C16  single    1.537  0.020  1.537
 79P  C17  C66  single    1.491  0.020  1.491
 79P  C16  N15  single    1.443  0.020  1.443
 79P  C63  C62  aromatic  1.381  0.020  1.381
 79P  C63  C67  aromatic  1.400  0.020  1.400
 79P  C62  C61  aromatic  1.405  0.020  1.405
 79P  N15  C13  single    1.341  0.020  1.341
 79P  C66  C67  aromatic  1.432  0.020  1.432
 79P  C66  C65  aromatic  1.366  0.020  1.366
 79P  C67  C68  aromatic  1.413  0.020  1.413
 79P  O14  C13  double    1.221  0.020  1.221
 79P  C13  C11  single    1.525  0.020  1.525
 79P  C61  C60  aromatic  1.382  0.020  1.382
 79P  C65  N69  aromatic  1.366  0.020  1.366
 79P  C68  C60  aromatic  1.394  0.020  1.394
 79P  C68  N69  aromatic  1.364  0.020  1.364
 79P  C11  N1   single    1.444  0.020  1.444
 79P  C11  C12  single    1.529  0.020  1.529
 79P  N55  C56  single    1.438  0.020  1.438
 79P  N55  C54  single    1.452  0.020  1.452
 79P  N55  C50  single    1.453  0.020  1.453
 79P  N1   C2   single    1.342  0.020  1.342
 79P  O3   C2   double    1.221  0.020  1.221
 79P  C2   C56  single    1.522  0.020  1.522
 79P  C53  C54  single    1.516  0.020  1.516
 79P  C53  O52  single    1.410  0.020  1.410
 79P  C51  C50  single    1.517  0.020  1.517
 79P  C51  O52  single    1.410  0.020  1.410
 79P  N1   H1   single    0.860  0.020  1.020
 79P  C17  H2   single    0.970  0.020  1.090
 79P  C17  H3   single    0.970  0.020  1.090
 79P  C50  H4   single    0.970  0.020  1.090
 79P  C50  H5   single    0.970  0.020  1.090
 79P  C51  H6   single    0.970  0.020  1.090
 79P  C51  H7   single    0.970  0.020  1.090
 79P  C53  H8   single    0.970  0.020  1.090
 79P  C53  H9   single    0.970  0.020  1.090
 79P  C54  H10  single    0.970  0.020  1.090
 79P  C54  H11  single    0.970  0.020  1.090
 79P  C56  H13  single    0.970  0.020  1.090
 79P  C56  H14  single    0.970  0.020  1.090
 79P  C11  H15  single    0.970  0.020  1.090
 79P  C12  H16  single    0.970  0.020  1.090
 79P  C12  H17  single    0.970  0.020  1.090
 79P  C12  H18  single    0.970  0.020  1.090
 79P  N15  H19  single    0.860  0.020  1.020
 79P  C16  H20  single    0.970  0.020  1.090
 79P  C63  H21  single    0.930  0.020  1.080
 79P  C62  H22  single    0.930  0.020  1.080
 79P  C61  H23  single    0.930  0.020  1.080
 79P  C60  H24  single    0.930  0.020  1.080
 79P  N69  H25  single    0.860  0.020  1.020
 79P  C65  H26  single    0.930  0.020  1.080
 79P  N28  H27  single    0.860  0.020  1.020
 79P  C29  H28  single    0.970  0.020  1.090
 79P  C30  H29  single    0.970  0.020  1.090
 79P  C30  H30  single    0.970  0.020  1.090
 79P  C46  H31  single    0.930  0.020  1.080
 79P  C45  H32  single    0.930  0.020  1.080
 79P  C44  H33  single    0.930  0.020  1.080
 79P  C43  H34  single    0.930  0.020  1.080
 79P  C42  H35  single    0.930  0.020  1.080
 79P  C31  H36  single    0.970  0.020  1.090
 79P  O32  H37  single    0.850  0.020  0.980
 79P  C37  H38  single    0.970  0.020  1.090
 79P  C38  H39  single    0.970  0.020  1.090
 79P  C38  H40  single    0.970  0.020  1.090
 79P  C38  H41  single    0.970  0.020  1.090
 79P  C39  H42  single    0.970  0.020  1.090
 79P  C39  H43  single    0.970  0.020  1.090
 79P  O40  H44  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
 79P  H1   N1   C11  116.76  3.000
 79P  H1   N1   C2   119.30  3.000
 79P  C11  N1   C2   123.71  3.000
 79P  N15  C13  O14  124.42  3.000
 79P  O14  C13  C11  120.79  3.000
 79P  N15  C13  C11  114.76  3.000
 79P  H3   C17  H2   106.42  3.000
 79P  H3   C17  C66  111.13  3.000
 79P  H2   C17  C66  110.16  3.000
 79P  H3   C17  C16  107.95  3.000
 79P  H2   C17  C16  109.33  3.000
 79P  C66  C17  C16  111.69  3.000
 79P  N28  C26  O27  124.59  3.000
 79P  O27  C26  C16  120.26  3.000
 79P  N28  C26  C16  115.15  3.000
 79P  H5   C50  H4   107.22  3.000
 79P  H5   C50  N55  109.93  3.000
 79P  H4   C50  N55  111.49  3.000
 79P  H5   C50  C51  108.43  3.000
 79P  H4   C50  C51  109.71  3.000
 79P  N55  C50  C51  109.97  3.000
 79P  H7   C51  H6   108.05  3.000
 79P  H7   C51  O52  107.52  3.000
 79P  H6   C51  O52  110.43  3.000
 79P  H7   C51  C50  110.03  3.000
 79P  H6   C51  C50  109.17  3.000
 79P  O52  C51  C50  111.56  3.000
 79P  C53  O52  C51  110.73  3.000
 79P  H9   C53  H8   107.96  3.000
 79P  H9   C53  C54  110.12  3.000
 79P  H8   C53  C54  109.26  3.000
 79P  H9   C53  O52  107.48  3.000
 79P  H8   C53  O52  110.43  3.000
 79P  C54  C53  O52  111.52  3.000
 79P  H11  C54  H10  107.23  3.000
 79P  H11  C54  N55  111.93  3.000
 79P  H10  C54  N55  109.39  3.000
 79P  H11  C54  C53  109.49  3.000
 79P  H10  C54  C53  108.90  3.000
 79P  N55  C54  C53  109.83  3.000
 79P  C56  N55  C54  111.77  3.000
 79P  C54  N55  C50  110.12  3.000
 79P  C56  N55  C50  112.02  3.000
 79P  H14  C56  H13  106.00  3.000
 79P  H14  C56  C2   110.60  3.000
 79P  H13  C56  C2   106.75  3.000
 79P  H14  C56  N55  112.60  3.000
 79P  H13  C56  N55  108.67  3.000
 79P  C2   C56  N55  111.86  3.000
 79P  O3   C2   C56  122.24  3.000
 79P  C56  C2   N1   114.13  3.000
 79P  O3   C2   N1   123.58  3.000
 79P  H15  C11  C12  109.32  3.000
 79P  H15  C11  C13  110.08  3.000
 79P  C12  C11  C13  109.72  3.000
 79P  H15  C11  N1   108.02  3.000
 79P  C12  C11  N1   111.47  3.000
 79P  C13  C11  N1   108.21  3.000
 79P  H18  C12  H17  108.21  3.000
 79P  H18  C12  H16  108.31  3.000
 79P  H17  C12  H16  108.41  3.000
 79P  H18  C12  C11  111.37  3.000
 79P  H17  C12  C11  109.79  3.000
 79P  H16  C12  C11  110.65  3.000
 79P  H19  N15  C16  117.37  3.000
 79P  H19  N15  C13  118.66  3.000
 79P  C16  N15  C13  123.97  3.000
 79P  H20  C16  N15  107.07  3.000
 79P  H20  C16  C26  111.04  3.000
 79P  N15  C16  C26  108.35  3.000
 79P  H20  C16  C17  108.30  3.000
 79P  N15  C16  C17  111.64  3.000
 79P  C26  C16  C17  110.42  3.000
 79P  C65  C66  C67  106.08  3.000
 79P  C65  C66  C17  127.43  3.000
 79P  C67  C66  C17  126.35  3.000
 79P  C68  C67  C63  119.11  3.000
 79P  C68  C67  C66  107.17  3.000
 79P  C63  C67  C66  133.72  3.000
 79P  H21  C63  C62  120.28  3.000
 79P  H21  C63  C67  120.73  3.000
 79P  C62  C63  C67  118.99  3.000
 79P  H22  C62  C61  119.29  3.000
 79P  H22  C62  C63  119.71  3.000
 79P  C61  C62  C63  120.99  3.000
 79P  H23  C61  C60  119.34  3.000
 79P  H23  C61  C62  119.35  3.000
 79P  C60  C61  C62  121.31  3.000
 79P  H24  C60  C68  121.40  3.000
 79P  H24  C60  C61  121.10  3.000
 79P  C68  C60  C61  117.50  3.000
 79P  N69  C68  C60  130.67  3.000
 79P  N69  C68  C67  107.23  3.000
 79P  C60  C68  C67  122.10  3.000
 79P  H25  N69  C65  124.87  3.000
 79P  H25  N69  C68  125.75  3.000
 79P  C65  N69  C68  109.38  3.000
 79P  H26  C65  N69  120.52  3.000
 79P  H26  C65  C66  129.35  3.000
 79P  N69  C65  C66  110.14  3.000
 79P  H27  N28  C29  117.23  3.000
 79P  H27  N28  C26  118.03  3.000
 79P  C29  N28  C26  124.68  3.000
 79P  H28  C29  C31  109.08  3.000
 79P  H28  C29  C30  108.27  3.000
 79P  C31  C29  C30  113.58  3.000
 79P  H28  C29  N28  106.67  3.000
 79P  C30  C29  N28  109.43  3.000
 79P  C31  C29  N28  109.56  3.000
 79P  H30  C30  H29  106.71  3.000
 79P  H30  C30  C41  109.54  3.000
 79P  H29  C30  C41  110.59  3.000
 79P  H30  C30  C29  109.24  3.000
 79P  H29  C30  C29  109.33  3.000
 79P  C41  C30  C29  111.31  3.000
 79P  C42  C41  C46  118.45  3.000
 79P  C46  C41  C30  121.28  3.000
 79P  C42  C41  C30  120.22  3.000
 79P  H31  C46  C45  119.35  3.000
 79P  H31  C46  C41  119.79  3.000
 79P  C45  C46  C41  120.86  3.000
 79P  H32  C45  C44  120.31  3.000
 79P  H32  C45  C46  119.53  3.000
 79P  C44  C45  C46  120.17  3.000
 79P  H33  C44  C43  119.99  3.000
 79P  H33  C44  C45  120.47  3.000
 79P  C43  C44  C45  119.54  3.000
 79P  H34  C43  C42  119.82  3.000
 79P  H34  C43  C44  120.14  3.000
 79P  C42  C43  C44  120.04  3.000
 79P  H35  C42  C43  119.45  3.000
 79P  H35  C42  C41  119.61  3.000
 79P  C43  C42  C41  120.94  3.000
 79P  H36  C31  C37  107.34  3.000
 79P  H36  C31  O32  105.18  3.000
 79P  C37  C31  O32  112.40  3.000
 79P  H36  C31  C29  107.52  3.000
 79P  O32  C31  C29  110.18  3.000
 79P  C37  C31  C29  113.70  3.000
 79P  H37  O32  C31  108.97  3.000
 79P  H38  C37  C39  106.65  3.000
 79P  H38  C37  C38  108.68  3.000
 79P  C39  C37  C38  111.68  3.000
 79P  H38  C37  C31  106.82  3.000
 79P  C39  C37  C31  109.36  3.000
 79P  C38  C37  C31  113.32  3.000
 79P  H41  C38  H40  106.88  3.000
 79P  H41  C38  H39  107.02  3.000
 79P  H40  C38  H39  107.67  3.000
 79P  H41  C38  C37  110.75  3.000
 79P  H40  C38  C37  112.34  3.000
 79P  H39  C38  C37  111.89  3.000
 79P  H43  C39  H42  106.87  3.000
 79P  H43  C39  O40  111.33  3.000
 79P  H42  C39  O40  111.02  3.000
 79P  H43  C39  C37  109.65  3.000
 79P  H42  C39  C37  108.92  3.000
 79P  O40  C39  C37  108.99  3.000
 79P  H44  O40  C39  108.10  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
 79P  CONST_01  C62  C63  C67  C66   180.00   0.0  0
 79P  CONST_02  C60  C68  C67  C66   180.00   0.0  0
 79P  CONST_03  N69  C68  C67  C66     0.00   0.0  0
 79P  CONST_04  C68  N69  C65  C66     0.00   0.0  0
 79P  CONST_05  C61  C62  C63  C67     0.00   0.0  0
 79P  CONST_06  N69  C65  C66  C67     0.00   0.0  0
 79P  CONST_07  C61  C60  C68  C67     0.00   0.0  0
 79P  CONST_08  C65  N69  C68  C67     0.00   0.0  0
 79P  CONST_09  C60  C61  C62  C63     0.00   0.0  0
 79P  CONST_10  C65  C66  C67  C63   180.00   0.0  0
 79P  CONST_11  C60  C68  C67  C63     0.00   0.0  0
 79P  CONST_12  N69  C68  C67  C63   180.00   0.0  0
 79P  CONST_13  C68  C67  C63  C62     0.00   0.0  0
 79P  CONST_14  C68  C60  C61  C62     0.00   0.0  0
 79P  CONST_15  N69  C68  C60  C61   180.00   0.0  0
 79P  CONST_16  C65  N69  C68  C60   180.00   0.0  0
 79P  CONST_17  C65  C66  C67  C68     0.00   0.0  0
 79P  CONST_18  C44  C43  C42  C41     0.00   0.0  0
 79P  CONST_19  C44  C45  C46  C41     0.00   0.0  0
 79P  CONST_20  C43  C42  C41  C46     0.00   0.0  0
 79P  CONST_21  C43  C44  C45  C46     0.00   0.0  0
 79P  CONST_22  C42  C41  C46  C45     0.00   0.0  0
 79P  CONST_23  C42  C43  C44  C45     0.00   0.0  0
 79P  CONST_24  C63  C67  C66  C17     0.00   0.0  0
 79P  CONST_25  C68  C67  C66  C17   180.00   0.0  0
 79P  CONST_26  N69  C65  C66  C17   180.00   0.0  0
 79P  CONST_27  C43  C42  C41  C30   180.00   0.0  0
 79P  CONST_28  C45  C46  C41  C30   180.00   0.0  0
 79P  CONST_29  H21  C63  C67  C66     0.00   0.0  0
 79P  CONST_30  H25  N69  C65  C66   180.00   0.0  0
 79P  CONST_31  H22  C62  C63  C67   180.00   0.0  0
 79P  CONST_32  H26  C65  C66  C67   180.00   0.0  0
 79P  CONST_33  H24  C60  C68  C67   180.00   0.0  0
 79P  CONST_34  H23  C61  C62  C63   180.00   0.0  0
 79P  CONST_35  H34  C43  C42  C41   180.00   0.0  0
 79P  CONST_36  H32  C45  C46  C41   180.00   0.0  0
 79P  CONST_37  H35  C42  C41  C46   180.00   0.0  0
 79P  CONST_38  H33  C44  C45  C46   180.00   0.0  0
 79P  CONST_39  H31  C46  C45  C44   180.00   0.0  0
 79P  CONST_40  C11  N1   C2   C56   180.00   0.0  0
 79P  CONST_41  C11  N1   C2   O3      0.00   0.0  0
 79P  CONST_42  C16  N15  C13  C11   180.00   0.0  0
 79P  CONST_43  C16  N15  C13  O14     0.00   0.0  0
 79P  CONST_44  C29  N28  C26  C16   180.00   0.0  0
 79P  CONST_45  C29  N28  C26  O27     0.00   0.0  0
 79P  CONST_46  H1   N1   C2   C56     0.00   0.0  0
 79P  CONST_47  H19  N15  C13  C11     0.00   0.0  0
 79P  CONST_48  H27  N28  C26  C16     0.00   0.0  0
 79P  Var_01    C53  C54  N55  C50   -56.38  30.0  1
 79P  Var_02    C54  N55  C50  C51    56.21  30.0  1
 79P  Var_03    C54  C53  O52  C51   -57.84  30.0  1
 79P  Var_04    N55  C54  C53  O52    57.40  30.0  1
 79P  Var_05    N55  C50  C51  O52   -56.97  30.0  1
 79P  Var_06    H6   C51  O52  C53   -64.00  30.0  1
 79P  Var_07    C2   C56  N55  C50    70.81  30.0  3
 79P  Var_08    C67  C66  C17  C16    93.04  30.0  2
 79P  Var_09    C42  C41  C30  C29   -84.50  30.0  2
 79P  Var_10    N55  C56  C2   N1   -146.20  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
 79P  chir_01  C11  C13  N1   C12  positiv
 79P  chir_02  C16  N15  C17  C26  negativ
 79P  chir_03  C29  N28  C31  C30  positiv
 79P  chir_04  C31  O32  C29  C37  positiv
 79P  chir_05  C37  C31  C38  C39  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
 79P  plan-1  C30  0.020
 79P  plan-1  C41  0.020
 79P  plan-1  C46  0.020
 79P  plan-1  C45  0.020
 79P  plan-1  C44  0.020
 79P  plan-1  C43  0.020
 79P  plan-1  C42  0.020
 79P  plan-1  H31  0.020
 79P  plan-1  H32  0.020
 79P  plan-1  H33  0.020
 79P  plan-1  H34  0.020
 79P  plan-1  H35  0.020
 79P  plan-2  C17  0.020
 79P  plan-2  C66  0.020
 79P  plan-2  C67  0.020
 79P  plan-2  C63  0.020
 79P  plan-2  C62  0.020
 79P  plan-2  C61  0.020
 79P  plan-2  C60  0.020
 79P  plan-2  C68  0.020
 79P  plan-2  N69  0.020
 79P  plan-2  C65  0.020
 79P  plan-2  H21  0.020
 79P  plan-2  H22  0.020
 79P  plan-2  H23  0.020
 79P  plan-2  H24  0.020
 79P  plan-2  H25  0.020
 79P  plan-2  H26  0.020
 79P  plan-3  C26  0.020
 79P  plan-3  C16  0.020
 79P  plan-3  N28  0.020
 79P  plan-3  C29  0.020
 79P  plan-3  H27  0.020
 79P  plan-3  O27  0.020
 79P  plan-4  N1   0.020
 79P  plan-4  C56  0.020
 79P  plan-4  C2   0.020
 79P  plan-4  O3   0.020
 79P  plan-4  C11  0.020
 79P  plan-4  H1   0.020
 79P  plan-5  C13  0.020
 79P  plan-5  C11  0.020
 79P  plan-5  N15  0.020
 79P  plan-5  C16  0.020
 79P  plan-5  H19  0.020
 79P  plan-5  O14  0.020

