# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 05:26:50 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (2~{S})-3-(4-methoxyphenyl)-~{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: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1
#
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
 79L  79L  (2~{S})-3-(4-methoxyphenyl)-~{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  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_79L
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
 79L  C29  C  C     0   0.534  -3.9790  -1.0178  -0.1774
 79L  O37  O  O     0  -0.494  -4.2378  -1.6163   0.8564
 79L  C30  C  CH2   0  -0.397  -4.7177  -1.2821  -1.4812
 79L  N31  N  NT    0  -0.418  -5.0627  -2.6695  -1.6355
 79L  O34  O  O2    0  -0.484  -5.2791  -5.1279  -3.0352
 79L  C36  C  CH2   0  -0.304  -6.0535  -2.8627  -2.6802
 79L  C32  C  CH2   0  -0.317  -3.8986  -3.4990  -1.8922
 79L  C35  C  CH2   0  -0.190  -6.4160  -4.3314  -2.7841
 79L  C33  C  CH2   0  -0.183  -4.3131  -4.9524  -2.0234
 79L  N28  N  NH1   0  -0.638  -3.0540  -0.0515  -0.2639
 79L  C27  C  CH1   0  -0.202  -2.3045   0.4437   0.8631
 79L  C26  C  C     0   0.579  -0.9925   1.0199   0.3377
 79L  O39  O  O     0  -0.483  -0.8810   1.3952  -0.8183
 79L  C38  C  CH3   0  -0.643  -3.0774   1.5124   1.6401
 79L  N25  N  NH1   0  -0.628  -0.0200   1.1137   1.2567
 79L  C24  C  CH1   0  -0.217   1.2716   1.7070   1.0028
 79L  C40  C  CH2   0  -0.518   1.4727   2.9989   1.8051
 79L  C41  C  CR6   0   0.124   0.4531   4.0373   1.4411
 79L  C48  C  CR16  0  -0.280   0.5730   4.7760   0.2635
 79L  C47  C  CR16  0  -0.329  -0.3810   5.7045  -0.1052
 79L  C44  C  CR6   0   0.362  -1.5001   5.9208   0.7030
 79L  O45  O  O2    0  -0.473  -2.3833   6.8426   0.2682
 79L  C46  C  CH3   0  -0.435  -3.5399   7.0811   1.0433
 79L  C43  C  CR16  0  -0.364  -1.6355   5.1954   1.8820
 79L  C42  C  CR16  0  -0.297  -0.6608   4.2673   2.2343
 79L  C23  C  C     0   0.589   2.3392   0.6808   1.3698
 79L  O49  O  O     0  -0.481   2.4629   0.3010   2.5224
 79L  N22  N  NH1   0  -0.654   3.1040   0.2645   0.3456
 79L  C8   C  CH1   0  -0.106   4.0474  -0.8335   0.4320
 79L  C9   C  CH1   0   0.075   5.3993  -0.3601  -0.1223
 79L  O21  O  OH1   0  -0.669   5.8623   0.7584   0.5983
 79L  C10  C  CH1   0  -0.310   6.4862  -1.4337  -0.0951
 79L  C11  C  CH3   0  -0.671   6.7804  -1.9576   1.3077
 79L  C12  C  CH2   0  -0.123   7.7474  -0.9058  -0.7721
 79L  O13  O  OH1   0  -0.675   8.6298  -1.9861  -0.9896
 79L  C7   C  CH2   0  -0.555   3.5016  -2.0661  -0.3065
 79L  C6   C  CR6   0   0.153   2.0616  -2.3352   0.0296
 79L  C5   C  CR16  0  -0.285   1.7073  -2.8561   1.2722
 79L  C4   C  CR16  0  -0.239   0.3759  -3.0609   1.6019
 79L  C3   C  CR16  0  -0.278  -0.6257  -2.7483   0.6909
 79L  C2   C  CR16  0  -0.234  -0.2844  -2.2306  -0.5505
 79L  C1   C  CR16  0  -0.310   1.0501  -2.0245  -0.8740
 79L  H1   H  HCH2  0   0.282  -5.6393  -0.6919  -1.4414
 79L  H2   H  HCH2  0   0.225  -4.1416  -0.8889  -2.3354
 79L  H4   H  HCH2  0   0.246  -6.9530  -2.2925  -2.4350
 79L  H5   H  HCH2  0   0.202  -5.6946  -2.5028  -3.6595
 79L  H6   H  HCH2  0   0.203  -3.3675  -3.1800  -2.8056
 79L  H7   H  HCH2  0   0.243  -3.1937  -3.4195  -1.0615
 79L  H8   H  HCH2  0   0.238  -7.1147  -4.4874  -3.6073
 79L  H9   H  HCH2  0   0.202  -6.9100  -4.6502  -1.8552
 79L  H10  H  HCH2  0   0.202  -4.6999  -5.3058  -1.0573
 79L  H11  H  HCH2  0   0.239  -3.4483  -5.5638  -2.2847
 79L  H12  H  HNH1  0   0.399  -2.8745   0.3843  -1.1563
 79L  H13  H  HCH1  0   0.276  -2.0875  -0.3915   1.5323
 79L  H14  H  HCH3  0   0.235  -3.2471   2.3982   1.0282
 79L  H15  H  HCH3  0   0.251  -4.0421   1.1152   1.9530
 79L  H16  H  HCH3  0   0.237  -2.5360   1.8187   2.5337
 79L  H17  H  HNH1  0   0.403  -0.1866   0.7501   2.1831
 79L  H18  H  HCH1  0   0.288   1.3170   1.9415  -0.0609
 79L  H19  H  HCH2  0   0.259   1.4223   2.7723   2.8722
 79L  H20  H  HCH2  0   0.261   2.4820   3.3691   1.6056
 79L  H21  H  HCR6  0   0.247   1.4315   4.6261  -0.3818
 79L  H22  H  HCR6  0   0.258  -0.2682   6.2707  -1.0215
 79L  H23  H  HCH3  0   0.258  -4.1126   7.8429   0.5200
 79L  H24  H  HCH3  0   0.226  -4.1575   6.1845   1.1432
 79L  H25  H  HCH3  0   0.226  -3.2954   7.4513   2.0427
 79L  H26  H  HCR6  0   0.274  -2.4849   5.3311   2.5378
 79L  H27  H  HCR6  0   0.246  -0.7809   3.7175   3.1603
 79L  H28  H  HNH1  0   0.401   2.8423   0.5675  -0.5811
 79L  H29  H  HCH1  0   0.263   4.1542  -1.0692   1.4919
 79L  H30  H  HCH1  0   0.208   5.2341  -0.0911  -1.1794
 79L  H31  H  HOH1  0   0.447   5.2060   1.4584   0.5186
 79L  H32  H  HCH1  0   0.247   6.1236  -2.2617  -0.7148
 79L  H33  H  HCH3  0   0.225   7.1622  -1.1648   1.9524
 79L  H34  H  HCH3  0   0.229   5.8928  -2.3758   1.7843
 79L  H35  H  HCH3  0   0.238   7.5274  -2.7493   1.2756
 79L  H36  H  HCH2  0   0.194   7.4715  -0.4253  -1.7215
 79L  H37  H  HCH2  0   0.196   8.2092  -0.1357  -0.1427
 79L  H38  H  HOH1  0   0.453   9.4499  -1.6359  -1.3485
 79L  H39  H  HCH2  0   0.253   3.6088  -1.9210  -1.3861
 79L  H40  H  HCH2  0   0.265   4.1143  -2.9328  -0.0466
 79L  H41  H  HCR6  0   0.241   2.4816  -3.1000   1.9907
 79L  H42  H  HCR6  0   0.252   0.1160  -3.4658   2.5717
 79L  H43  H  HCR6  0   0.249  -1.6645  -2.9051   0.9531
 79L  H44  H  HCR6  0   0.240  -1.0535  -1.9795  -1.2696
 79L  H45  H  HCR6  0   0.245   1.3094  -1.6160  -1.8438

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
 79L  C32  C33  single    1.517  0.020  1.517
 79L  C32  N31  single    1.452  0.020  1.452
 79L  C30  N31  single    1.438  0.020  1.438
 79L  C30  C29  single    1.522  0.020  1.522
 79L  C33  O34  single    1.410  0.020  1.410
 79L  O34  C35  single    1.411  0.020  1.411
 79L  N31  C36  single    1.453  0.020  1.453
 79L  C29  O37  double    1.222  0.020  1.222
 79L  C29  N28  single    1.341  0.020  1.341
 79L  C36  C35  single    1.516  0.020  1.516
 79L  N28  C27  single    1.441  0.020  1.441
 79L  C38  C27  single    1.531  0.020  1.531
 79L  C27  C26  single    1.526  0.020  1.526
 79L  C47  C48  aromatic  1.381  0.020  1.381
 79L  C47  C44  aromatic  1.397  0.020  1.397
 79L  O45  C44  single    1.349  0.020  1.349
 79L  O45  C46  single    1.413  0.020  1.413
 79L  C26  O39  double    1.221  0.020  1.221
 79L  C26  N25  single    1.341  0.020  1.341
 79L  C48  C41  aromatic  1.395  0.020  1.395
 79L  C44  C43  aromatic  1.391  0.020  1.391
 79L  N25  C24  single    1.444  0.020  1.444
 79L  C41  C40  single    1.500  0.020  1.500
 79L  C41  C42  aromatic  1.387  0.020  1.387
 79L  C43  C42  aromatic  1.391  0.020  1.391
 79L  C40  C24  single    1.534  0.020  1.534
 79L  C24  C23  single    1.526  0.020  1.526
 79L  O49  C23  double    1.220  0.020  1.220
 79L  C23  N22  single    1.344  0.020  1.344
 79L  C4   C3   aromatic  1.390  0.020  1.390
 79L  C4   C5   aromatic  1.387  0.020  1.387
 79L  C3   C2   aromatic  1.388  0.020  1.388
 79L  C5   C6   aromatic  1.393  0.020  1.393
 79L  N22  C8   single    1.450  0.020  1.450
 79L  C11  C10  single    1.526  0.020  1.526
 79L  C2   C1   aromatic  1.389  0.020  1.389
 79L  C6   C1   aromatic  1.391  0.020  1.391
 79L  C6   C7   single    1.503  0.020  1.503
 79L  C8   C7   single    1.537  0.020  1.537
 79L  C8   C9   single    1.536  0.020  1.536
 79L  C12  C10  single    1.526  0.020  1.526
 79L  C12  O13  single    1.412  0.020  1.412
 79L  C10  C9   single    1.528  0.020  1.528
 79L  C9   O21  single    1.409  0.020  1.409
 79L  C30  H1   single    0.970  0.020  1.090
 79L  C30  H2   single    0.970  0.020  1.090
 79L  C36  H4   single    0.970  0.020  1.090
 79L  C36  H5   single    0.970  0.020  1.090
 79L  C32  H6   single    0.970  0.020  1.090
 79L  C32  H7   single    0.970  0.020  1.090
 79L  C35  H8   single    0.970  0.020  1.090
 79L  C35  H9   single    0.970  0.020  1.090
 79L  C33  H10  single    0.970  0.020  1.090
 79L  C33  H11  single    0.970  0.020  1.090
 79L  N28  H12  single    0.860  0.020  1.020
 79L  C27  H13  single    0.970  0.020  1.090
 79L  C38  H14  single    0.970  0.020  1.090
 79L  C38  H15  single    0.970  0.020  1.090
 79L  C38  H16  single    0.970  0.020  1.090
 79L  N25  H17  single    0.860  0.020  1.020
 79L  C24  H18  single    0.970  0.020  1.090
 79L  C40  H19  single    0.970  0.020  1.090
 79L  C40  H20  single    0.970  0.020  1.090
 79L  C48  H21  single    0.930  0.020  1.080
 79L  C47  H22  single    0.930  0.020  1.080
 79L  C46  H23  single    0.970  0.020  1.090
 79L  C46  H24  single    0.970  0.020  1.090
 79L  C46  H25  single    0.970  0.020  1.090
 79L  C43  H26  single    0.930  0.020  1.080
 79L  C42  H27  single    0.930  0.020  1.080
 79L  N22  H28  single    0.860  0.020  1.020
 79L  C8   H29  single    0.970  0.020  1.090
 79L  C9   H30  single    0.970  0.020  1.090
 79L  O21  H31  single    0.850  0.020  0.980
 79L  C10  H32  single    0.970  0.020  1.090
 79L  C11  H33  single    0.970  0.020  1.090
 79L  C11  H34  single    0.970  0.020  1.090
 79L  C11  H35  single    0.970  0.020  1.090
 79L  C12  H36  single    0.970  0.020  1.090
 79L  C12  H37  single    0.970  0.020  1.090
 79L  O13  H38  single    0.850  0.020  0.980
 79L  C7   H39  single    0.970  0.020  1.090
 79L  C7   H40  single    0.970  0.020  1.090
 79L  C5   H41  single    0.930  0.020  1.080
 79L  C4   H42  single    0.930  0.020  1.080
 79L  C3   H43  single    0.930  0.020  1.080
 79L  C2   H44  single    0.930  0.020  1.080
 79L  C1   H45  single    0.930  0.020  1.080

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
 79L  N28  C29  C30  113.88  3.000
 79L  N28  C29  O37  123.62  3.000
 79L  C30  C29  O37  122.47  3.000
 79L  H2   C30  H1   106.00  3.000
 79L  H2   C30  N31  112.72  3.000
 79L  H1   C30  N31  108.78  3.000
 79L  H2   C30  C29  110.37  3.000
 79L  H1   C30  C29  106.48  3.000
 79L  N31  C30  C29  112.09  3.000
 79L  C32  N31  C36  110.10  3.000
 79L  C36  N31  C30  111.66  3.000
 79L  C32  N31  C30  112.20  3.000
 79L  C33  O34  C35  110.74  3.000
 79L  H5   C36  H4   107.26  3.000
 79L  H5   C36  C35  109.44  3.000
 79L  H4   C36  C35  108.90  3.000
 79L  H5   C36  N31  111.91  3.000
 79L  H4   C36  N31  109.31  3.000
 79L  C35  C36  N31  109.94  3.000
 79L  H7   C32  H6   107.33  3.000
 79L  H7   C32  C33  108.16  3.000
 79L  H6   C32  C33  109.68  3.000
 79L  H7   C32  N31  109.95  3.000
 79L  H6   C32  N31  111.53  3.000
 79L  C33  C32  N31  110.09  3.000
 79L  H9   C35  H8   107.96  3.000
 79L  H9   C35  C36  109.30  3.000
 79L  H8   C35  C36  110.08  3.000
 79L  H9   C35  O34  110.42  3.000
 79L  H8   C35  O34  107.52  3.000
 79L  C36  C35  O34  111.49  3.000
 79L  H11  C33  H10  108.02  3.000
 79L  H11  C33  C32  109.95  3.000
 79L  H10  C33  C32  109.16  3.000
 79L  H11  C33  O34  107.55  3.000
 79L  H10  C33  O34  110.47  3.000
 79L  C32  C33  O34  111.62  3.000
 79L  H12  N28  C27  116.79  3.000
 79L  H12  N28  C29  119.41  3.000
 79L  C27  N28  C29  123.78  3.000
 79L  H13  C27  C38  108.86  3.000
 79L  H13  C27  C26  109.20  3.000
 79L  C38  C27  C26  110.19  3.000
 79L  H13  C27  N28  108.65  3.000
 79L  C26  C27  N28  107.91  3.000
 79L  C38  C27  N28  111.97  3.000
 79L  N25  C26  O39  124.13  3.000
 79L  N25  C26  C27  114.45  3.000
 79L  O39  C26  C27  121.38  3.000
 79L  H16  C38  H15  107.89  3.000
 79L  H16  C38  H14  108.04  3.000
 79L  H15  C38  H14  108.65  3.000
 79L  H16  C38  C27  111.22  3.000
 79L  H15  C38  C27  109.78  3.000
 79L  H14  C38  C27  111.17  3.000
 79L  H17  N25  C24  117.21  3.000
 79L  H17  N25  C26  118.95  3.000
 79L  C24  N25  C26  123.84  3.000
 79L  H18  C24  C23  110.51  3.000
 79L  H18  C24  C40  108.89  3.000
 79L  C23  C24  C40  110.42  3.000
 79L  H18  C24  N25  107.29  3.000
 79L  C23  C24  N25  107.90  3.000
 79L  C40  C24  N25  111.80  3.000
 79L  H20  C40  H19  106.92  3.000
 79L  H20  C40  C41  110.41  3.000
 79L  H19  C40  C41  110.45  3.000
 79L  H20  C40  C24  108.10  3.000
 79L  H19  C40  C24  109.29  3.000
 79L  C41  C40  C24  111.53  3.000
 79L  C42  C41  C48  117.65  3.000
 79L  C42  C41  C40  121.46  3.000
 79L  C48  C41  C40  120.85  3.000
 79L  H21  C48  C47  118.74  3.000
 79L  H21  C48  C41  119.81  3.000
 79L  C47  C48  C41  121.45  3.000
 79L  H22  C47  C44  119.46  3.000
 79L  H22  C47  C48  120.35  3.000
 79L  C44  C47  C48  120.19  3.000
 79L  C43  C44  O45  124.47  3.000
 79L  C43  C44  C47  119.18  3.000
 79L  O45  C44  C47  116.35  3.000
 79L  C46  O45  C44  118.34  3.000
 79L  H25  C46  H24  108.69  3.000
 79L  H25  C46  H23  108.69  3.000
 79L  H24  C46  H23  108.73  3.000
 79L  H25  C46  O45  112.06  3.000
 79L  H24  C46  O45  111.97  3.000
 79L  H23  C46  O45  106.59  3.000
 79L  H26  C43  C42  118.70  3.000
 79L  H26  C43  C44  121.67  3.000
 79L  C42  C43  C44  119.63  3.000
 79L  H27  C42  C43  118.50  3.000
 79L  H27  C42  C41  119.59  3.000
 79L  C43  C42  C41  121.91  3.000
 79L  N22  C23  O49  124.46  3.000
 79L  N22  C23  C24  115.03  3.000
 79L  O49  C23  C24  120.51  3.000
 79L  H28  N22  C8   116.78  3.000
 79L  H28  N22  C23  117.32  3.000
 79L  C8   N22  C23  124.00  3.000
 79L  H29  C8   C7   109.16  3.000
 79L  H29  C8   C9   109.33  3.000
 79L  C7   C8   C9   112.73  3.000
 79L  H29  C8   N22  106.56  3.000
 79L  C9   C8   N22  108.53  3.000
 79L  C7   C8   N22  110.34  3.000
 79L  H30  C9   C10  107.15  3.000
 79L  H30  C9   O21  110.23  3.000
 79L  C10  C9   O21  108.36  3.000
 79L  H30  C9   C8   106.81  3.000
 79L  O21  C9   C8   110.45  3.000
 79L  C10  C9   C8   113.78  3.000
 79L  H31  O21  C9   108.11  3.000
 79L  H32  C10  C12  106.50  3.000
 79L  H32  C10  C11  108.92  3.000
 79L  C12  C10  C11  111.55  3.000
 79L  H32  C10  C9   106.58  3.000
 79L  C12  C10  C9   109.70  3.000
 79L  C11  C10  C9   113.25  3.000
 79L  H35  C11  H34  107.00  3.000
 79L  H35  C11  H33  107.80  3.000
 79L  H34  C11  H33  107.77  3.000
 79L  H35  C11  C10  110.77  3.000
 79L  H34  C11  C10  112.11  3.000
 79L  H33  C11  C10  111.17  3.000
 79L  H37  C12  H36  107.13  3.000
 79L  H37  C12  O13  111.26  3.000
 79L  H36  C12  O13  110.99  3.000
 79L  H37  C12  C10  109.66  3.000
 79L  H36  C12  C10  109.09  3.000
 79L  O13  C12  C10  108.68  3.000
 79L  H38  O13  C12  108.18  3.000
 79L  H40  C7   H39  106.55  3.000
 79L  H40  C7   C6   110.00  3.000
 79L  H39  C7   C6   109.76  3.000
 79L  H40  C7   C8   108.83  3.000
 79L  H39  C7   C8   109.44  3.000
 79L  C6   C7   C8   112.11  3.000
 79L  C1   C6   C5   118.55  3.000
 79L  C1   C6   C7   120.75  3.000
 79L  C5   C6   C7   120.67  3.000
 79L  H41  C5   C4   119.66  3.000
 79L  H41  C5   C6   119.58  3.000
 79L  C4   C5   C6   120.76  3.000
 79L  H42  C4   C3   119.89  3.000
 79L  H42  C4   C5   119.92  3.000
 79L  C3   C4   C5   120.19  3.000
 79L  H43  C3   C2   120.44  3.000
 79L  H43  C3   C4   120.01  3.000
 79L  C2   C3   C4   119.55  3.000
 79L  H44  C2   C1   119.58  3.000
 79L  H44  C2   C3   120.41  3.000
 79L  C1   C2   C3   120.01  3.000
 79L  H45  C1   C2   119.63  3.000
 79L  H45  C1   C6   119.43  3.000
 79L  C2   C1   C6   120.94  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
 79L  CONST_01  C44  C47  C48  C41     0.00   0.0  0
 79L  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 79L  CONST_03  C43  C44  C47  C48     0.00   0.0  0
 79L  CONST_04  C43  C42  C41  C48     0.00   0.0  0
 79L  CONST_05  C42  C41  C48  C47     0.00   0.0  0
 79L  CONST_06  C42  C43  C44  C47     0.00   0.0  0
 79L  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 79L  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 79L  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 79L  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 79L  CONST_11  C1   C2   C3   C4      0.00   0.0  0
 79L  CONST_12  C1   C6   C5   C4      0.00   0.0  0
 79L  CONST_13  C47  C48  C41  C40   180.00   0.0  0
 79L  CONST_14  C43  C42  C41  C40   180.00   0.0  0
 79L  CONST_15  O45  C44  C47  C48   180.00   0.0  0
 79L  CONST_16  C42  C43  C44  O45   180.00   0.0  0
 79L  CONST_17  C4   C5   C6   C7    180.00   0.0  0
 79L  CONST_18  C2   C1   C6   C7    180.00   0.0  0
 79L  CONST_19  H22  C47  C48  C41   180.00   0.0  0
 79L  CONST_20  H26  C43  C42  C41   180.00   0.0  0
 79L  CONST_21  H27  C42  C41  C48   180.00   0.0  0
 79L  CONST_22  H21  C48  C47  C44   180.00   0.0  0
 79L  CONST_23  H42  C4   C5   C6    180.00   0.0  0
 79L  CONST_24  H44  C2   C1   C6    180.00   0.0  0
 79L  CONST_25  H43  C3   C4   C5    180.00   0.0  0
 79L  CONST_26  H45  C1   C6   C5    180.00   0.0  0
 79L  CONST_27  H41  C5   C4   C3    180.00   0.0  0
 79L  CONST_28  C27  N28  C29  O37     0.00   0.0  0
 79L  CONST_29  C27  N28  C29  C30   180.00   0.0  0
 79L  CONST_30  C24  N25  C26  C27   180.00   0.0  0
 79L  CONST_31  C24  N25  C26  O39     0.00   0.0  0
 79L  CONST_32  C8   N22  C23  C24   180.00   0.0  0
 79L  CONST_33  C8   N22  C23  O49     0.00   0.0  0
 79L  CONST_34  H12  N28  C29  O37   180.00   0.0  0
 79L  CONST_35  H17  N25  C26  C27     0.00   0.0  0
 79L  CONST_36  H28  N22  C23  C24     0.00   0.0  0
 79L  Var_01    O34  C33  C32  N31    56.81  30.0  1
 79L  Var_02    O34  C35  C36  N31   -57.37  30.0  1
 79L  Var_03    C33  C32  N31  C36   -55.94  30.0  1
 79L  Var_04    C35  C36  N31  C32    56.21  30.0  1
 79L  Var_05    C32  N31  C30  C29   -70.92  30.0  3
 79L  Var_06    C48  C41  C40  C24   -77.53  30.0  3
 79L  Var_07    C43  C44  O45  C46    -1.09  30.0  2
 79L  Var_08    C5   C6   C7   C8    -73.20  30.0  3
 79L  Var_09    N31  C30  C29  O37   -35.76  30.0  1
 79L  Var_10    H23  C46  O45  C44  -179.62  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
 79L  chir_01  C27  N28  C38  C26  positiv
 79L  chir_02  C24  N25  C40  C23  negativ
 79L  chir_03  C8   N22  C7   C9   negativ
 79L  chir_04  C9   O21  C8   C10  positiv
 79L  chir_05  C10  C9   C12  C11  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
 79L  plan-1  C40  0.020
 79L  plan-1  C41  0.020
 79L  plan-1  C48  0.020
 79L  plan-1  C47  0.020
 79L  plan-1  C44  0.020
 79L  plan-1  O45  0.020
 79L  plan-1  C43  0.020
 79L  plan-1  C42  0.020
 79L  plan-1  H21  0.020
 79L  plan-1  H22  0.020
 79L  plan-1  H26  0.020
 79L  plan-1  H27  0.020
 79L  plan-2  C7   0.020
 79L  plan-2  C6   0.020
 79L  plan-2  C5   0.020
 79L  plan-2  C4   0.020
 79L  plan-2  C3   0.020
 79L  plan-2  C2   0.020
 79L  plan-2  C1   0.020
 79L  plan-2  H41  0.020
 79L  plan-2  H42  0.020
 79L  plan-2  H43  0.020
 79L  plan-2  H44  0.020
 79L  plan-2  H45  0.020
 79L  plan-3  C27  0.020
 79L  plan-3  C26  0.020
 79L  plan-3  O39  0.020
 79L  plan-3  N25  0.020
 79L  plan-3  C24  0.020
 79L  plan-3  H17  0.020
 79L  plan-4  C24  0.020
 79L  plan-4  C23  0.020
 79L  plan-4  O49  0.020
 79L  plan-4  N22  0.020
 79L  plan-4  C8   0.020
 79L  plan-4  H28  0.020
 79L  plan-5  C29  0.020
 79L  plan-5  O37  0.020
 79L  plan-5  C30  0.020
 79L  plan-5  N28  0.020
 79L  plan-5  C27  0.020
 79L  plan-5  H12  0.020

