# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 03:37:40 2020
#   Inital geometry file: a 228 line input string
#   Ligand name: (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)\C=C/[S](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
 7F1  7F1  (2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide  ligand  95  49  .  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_7F1
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
 7F1  C01   C  CH1   0  -0.102   4.8818   0.4879   0.8441
 7F1  N01   N  NH1   0  -0.651   3.8543   0.6431  -0.1519
 7F1  O01   O  OS    0  -0.683   7.7300   3.8287  -1.5479
 7F1  S01   S  S     0   1.205   7.9668   2.4752  -1.0467
 7F1  C02   C  C1    0  -0.113   6.1866   1.0930   0.4281
 7F1  N02   N  NR15  0  -0.689   2.2866  -2.2330   3.3024
 7F1  O02   O  OS    0  -0.674   8.8420   2.3061   0.1128
 7F1  C03   C  C1    0  -0.497   6.3979   1.7558  -0.7000
 7F1  N03   N  NH1   0  -0.622   0.3953   1.3392  -0.6767
 7F1  O03   O  O     0  -0.476   2.3869   1.8051   1.1224
 7F1  C04   C  CH3   0  -0.795   8.6034   1.4895  -2.3814
 7F1  N04   N  NH1   0  -0.632  -2.7791  -0.3874  -0.6688
 7F1  O04   O  O     0  -0.469  -0.3622  -0.4493  -1.8467
 7F1  C05   C  CH2   0  -0.560   5.0706  -0.9910   1.2333
 7F1  N05   N  NT    0  -0.415  -6.2794  -0.8208  -1.4829
 7F1  O05   O  O2    0  -0.485  -8.5189  -0.8602  -3.2263
 7F1  C06   C  CR5   0   0.029   3.8342  -1.5921   1.8136
 7F1  N06   N  NR15  0  -0.687  -4.2656   0.1937   3.5644
 7F1  O06   O  O     0  -0.479  -4.5254   0.9943  -0.2555
 7F1  C07   C  CR56  0   0.037   2.7475  -2.2106   1.1133
 7F1  C08   C  CR56  0   0.359   1.7989  -2.6042   2.0837
 7F1  C09   C  CR15  0  -0.078   3.5016  -1.6327   3.1391
 7F1  C10   C  CR16  0  -0.385   2.4872  -2.4838  -0.2348
 7F1  C11   C  CR16  0  -0.231   1.3141  -3.1252  -0.5756
 7F1  C12   C  CR16  0  -0.294   0.3898  -3.5146   0.4067
 7F1  C13   C  CR16  0  -0.309   0.6176  -3.2628   1.7458
 7F1  C14   C  C     0   0.599   2.6843   1.2681   0.0694
 7F1  C15   C  CH1   0  -0.254   1.7581   1.3423  -1.1436
 7F1  C16   C  CH2   0  -0.401   2.0973   2.6138  -1.9330
 7F1  C17   C  CH1   0  -0.234   1.2439   2.8493  -3.1781
 7F1  C18   C  CH3   0  -0.652   1.6112   4.1970  -3.7927
 7F1  C19   C  CH3   0  -0.670   1.3957   1.7322  -4.2058
 7F1  C21   C  CH1   0  -0.205  -1.7443   0.4168  -0.0826
 7F1  C22   C  CH2   0  -0.557  -1.3518  -0.0929   1.3272
 7F1  C23   C  CR5   0   0.024  -2.5433  -0.2641   2.2060
 7F1  C24   C  CH2   0  -0.189  -7.5838   0.1949  -3.2695
 7F1  C25   C  CH2   0  -0.190  -8.5971  -1.4053  -1.9275
 7F1  C26   C  CH2   0  -0.303  -7.2469  -1.9031  -1.4502
 7F1  C27   C  CH2   0  -0.309  -6.2085  -0.2577  -2.8198
 7F1  C28   C  CH2   0  -0.407  -4.9928  -1.2467  -1.0070
 7F1  C30   C  CR56  0   0.016  -3.3734  -1.4270   2.3095
 7F1  C31   C  CR56  0   0.356  -4.4479  -1.0975   3.1656
 7F1  C32   C  CR15  0  -0.068  -3.1294   0.6884   2.9906
 7F1  C33   C  CR16  0  -0.365  -3.3170  -2.7132   1.7599
 7F1  C34   C  CR16  0  -0.271  -4.3156  -3.6178   2.0607
 7F1  C35   C  CR16  0  -0.282  -5.3799  -3.2653   2.9078
 7F1  C36   C  CR16  0  -0.307  -5.4594  -2.0069   3.4725
 7F1  H01   H  HCH1  0   0.295   4.5537   1.0238   1.7383
 7F1  H1    H  HNH1  0   0.404   3.9808   0.1631  -1.0299
 7F1  H2    H  H     0   0.299   6.9954   0.9650   1.1404
 7F1  H051  H  HCH2  0   0.259   5.3984  -1.5522   0.3529
 7F1  H052  H  HCH2  0   0.266   5.8873  -1.0507   1.9566
 7F1  H3    H  H     0   0.315   5.6464   1.9317  -1.4613
 7F1  H041  H  HCH3  0   0.309   9.5478   1.9352  -2.6924
 7F1  H042  H  HCH3  0   0.294   8.7642   0.4723  -2.0330
 7F1  H043  H  HCH3  0   0.294   7.8979   1.5004  -3.2092
 7F1  H02   H  HNR5  0   0.407   1.8375  -2.3927   4.1880
 7F1  H09   H  HCR5  0   0.280   4.0551  -1.2750   3.9938
 7F1  H03   H  HNH1  0   0.399   0.1804   1.9941   0.0602
 7F1  H15   H  HCH1  0   0.281   1.8908   0.4634  -1.7768
 7F1  H04   H  HNH1  0   0.389  -2.5078  -1.2992  -1.0027
 7F1  H21   H  HCH1  0   0.287  -2.1189   1.4381   0.0078
 7F1  H261  H  HCH2  0   0.200  -6.9299  -2.7589  -2.0706
 7F1  H262  H  HCH2  0   0.240  -7.3470  -2.2695  -0.4250
 7F1  H271  H  HCH2  0   0.246  -5.5397   0.6057  -2.8257
 7F1  H272  H  HCH2  0   0.200  -5.8022  -0.9877  -3.5417
 7F1  H281  H  HCH2  0   0.286  -5.1256  -1.8393  -0.0938
 7F1  H282  H  HCH2  0   0.223  -4.4741  -1.9084  -1.7219
 7F1  H241  H  HCH2  0   0.237  -7.5414   0.5535  -4.2990
 7F1  H242  H  HCH2  0   0.201  -7.9167   1.0287  -2.6350
 7F1  H251  H  HCH2  0   0.201  -8.9786  -0.6556  -1.2199
 7F1  H252  H  HCH2  0   0.238  -9.3099  -2.2302  -1.9598
 7F1  H06   H  HNR5  0   0.407  -4.8577   0.7017   4.1992
 7F1  H32   H  HCR5  0   0.279  -2.8198   1.7047   3.1798
 7F1  H10   H  HCR6  0   0.230   3.1966  -2.2047  -1.0048
 7F1  H13   H  HCR6  0   0.255  -0.0976  -3.5607   2.5028
 7F1  H11   H  HCR6  0   0.237   1.0983  -3.3326  -1.6151
 7F1  H12   H  HCR6  0   0.244  -0.5177  -4.0240   0.1073
 7F1  H161  H  HCH2  0   0.240   2.0006   3.4736  -1.2624
 7F1  H162  H  HCH2  0   0.232   3.1515   2.5706  -2.2270
 7F1  H17   H  HCH1  0   0.224   0.1946   2.8939  -2.8679
 7F1  H181  H  HCH3  0   0.215   2.6481   4.1998  -4.1375
 7F1  H182  H  HCH3  0   0.228   0.9780   4.4251  -4.6514
 7F1  H183  H  HCH3  0   0.226   1.4988   5.0100  -3.0730
 7F1  H191  H  HCH3  0   0.235   1.0127   0.7788  -3.8427
 7F1  H192  H  HCH3  0   0.229   0.8490   1.9741  -5.1189
 7F1  H193  H  HCH3  0   0.214   2.4448   1.5911  -4.4779
 7F1  H221  H  HCH2  0   0.275  -0.8160  -1.0412   1.2259
 7F1  H222  H  HCH2  0   0.255  -0.6443   0.6080   1.7749
 7F1  H33   H  HCR6  0   0.229  -2.5065  -2.9968   1.0993
 7F1  H36   H  HCR6  0   0.257  -6.2790  -1.7392   4.1277
 7F1  H34   H  HCR6  0   0.244  -4.2834  -4.6135   1.6373
 7F1  H35   H  HCR6  0   0.247  -6.1496  -3.9948   3.1247
 7F1  C20   C  C     0   0.567  -0.5104   0.3930  -0.9783
 7F1  C29   C  C     0   0.544  -4.0915  -0.0858  -0.6159

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
 7F1  C01  N01   single    1.439  0.020  1.439
 7F1  C01  C02   single    1.497  0.020  1.497
 7F1  C01  C05   single    1.541  0.020  1.541
 7F1  N01  C14   single    1.345  0.020  1.345
 7F1  O01  S01   double    1.463  0.020  1.463
 7F1  S01  O02   double    1.462  0.020  1.462
 7F1  S01  C03   single    1.760  0.020  1.760
 7F1  S01  C04   single    1.777  0.020  1.777
 7F1  C02  C03   double    1.325  0.020  1.325
 7F1  N02  C08   aromatic  1.364  0.020  1.364
 7F1  N02  C09   aromatic  1.365  0.020  1.365
 7F1  N03  C15   single    1.441  0.020  1.441
 7F1  N03  C20   single    1.344  0.020  1.344
 7F1  O03  C14   double    1.219  0.020  1.219
 7F1  N04  C21   single    1.436  0.020  1.436
 7F1  N04  C29   single    1.348  0.020  1.348
 7F1  O04  C20   double    1.219  0.020  1.219
 7F1  C05  C06   single    1.492  0.020  1.492
 7F1  N05  C26   single    1.452  0.020  1.452
 7F1  N05  C27   single    1.452  0.020  1.452
 7F1  N05  C28   single    1.436  0.020  1.436
 7F1  O05  C24   single    1.411  0.020  1.411
 7F1  O05  C25   single    1.411  0.020  1.411
 7F1  C06  C07   aromatic  1.433  0.020  1.433
 7F1  C06  C09   aromatic  1.367  0.020  1.367
 7F1  N06  C31   aromatic  1.364  0.020  1.364
 7F1  N06  C32   aromatic  1.366  0.020  1.366
 7F1  O06  C29   double    1.218  0.020  1.218
 7F1  C07  C08   aromatic  1.413  0.020  1.413
 7F1  C07  C10   aromatic  1.400  0.020  1.400
 7F1  C08  C13   aromatic  1.394  0.020  1.394
 7F1  C10  C11   aromatic  1.380  0.020  1.380
 7F1  C11  C12   aromatic  1.404  0.020  1.404
 7F1  C12  C13   aromatic  1.382  0.020  1.382
 7F1  C14  C15   single    1.528  0.020  1.528
 7F1  C15  C16   single    1.535  0.020  1.535
 7F1  C16  C17   single    1.528  0.020  1.528
 7F1  C17  C18   single    1.526  0.020  1.526
 7F1  C17  C19   single    1.526  0.020  1.526
 7F1  C20  C21   single    1.525  0.020  1.525
 7F1  C21  C22   single    1.550  0.020  1.550
 7F1  C22  C23   single    1.490  0.020  1.490
 7F1  C23  C30   aromatic  1.432  0.020  1.432
 7F1  C23  C32   aromatic  1.366  0.020  1.366
 7F1  C24  C27   single    1.516  0.020  1.516
 7F1  C25  C26   single    1.516  0.020  1.516
 7F1  C28  C29   single    1.521  0.020  1.521
 7F1  C30  C31   aromatic  1.413  0.020  1.413
 7F1  C30  C33   aromatic  1.400  0.020  1.400
 7F1  C31  C36   aromatic  1.394  0.020  1.394
 7F1  C33  C34   aromatic  1.381  0.020  1.381
 7F1  C34  C35   aromatic  1.405  0.020  1.405
 7F1  C35  C36   aromatic  1.382  0.020  1.382
 7F1  C01  H01   single    0.970  0.020  1.090
 7F1  N01  H1    single    0.860  0.020  1.020
 7F1  C02  H2    single    0.930  0.020  1.080
 7F1  C05  H051  single    0.970  0.020  1.090
 7F1  C05  H052  single    0.970  0.020  1.090
 7F1  C03  H3    single    0.930  0.020  1.080
 7F1  C04  H041  single    0.970  0.020  1.090
 7F1  C04  H042  single    0.970  0.020  1.090
 7F1  C04  H043  single    0.970  0.020  1.090
 7F1  N02  H02   single    0.860  0.020  1.020
 7F1  C09  H09   single    0.930  0.020  1.080
 7F1  N03  H03   single    0.860  0.020  1.020
 7F1  C15  H15   single    0.970  0.020  1.090
 7F1  N04  H04   single    0.860  0.020  1.020
 7F1  C21  H21   single    0.970  0.020  1.090
 7F1  C26  H261  single    0.970  0.020  1.090
 7F1  C26  H262  single    0.970  0.020  1.090
 7F1  C27  H271  single    0.970  0.020  1.090
 7F1  C27  H272  single    0.970  0.020  1.090
 7F1  C28  H281  single    0.970  0.020  1.090
 7F1  C28  H282  single    0.970  0.020  1.090
 7F1  C24  H241  single    0.970  0.020  1.090
 7F1  C24  H242  single    0.970  0.020  1.090
 7F1  C25  H251  single    0.970  0.020  1.090
 7F1  C25  H252  single    0.970  0.020  1.090
 7F1  N06  H06   single    0.860  0.020  1.020
 7F1  C32  H32   single    0.930  0.020  1.080
 7F1  C10  H10   single    0.930  0.020  1.080
 7F1  C13  H13   single    0.930  0.020  1.080
 7F1  C11  H11   single    0.930  0.020  1.080
 7F1  C12  H12   single    0.930  0.020  1.080
 7F1  C16  H161  single    0.970  0.020  1.090
 7F1  C16  H162  single    0.970  0.020  1.090
 7F1  C17  H17   single    0.970  0.020  1.090
 7F1  C18  H181  single    0.970  0.020  1.090
 7F1  C18  H182  single    0.970  0.020  1.090
 7F1  C18  H183  single    0.970  0.020  1.090
 7F1  C19  H191  single    0.970  0.020  1.090
 7F1  C19  H192  single    0.970  0.020  1.090
 7F1  C19  H193  single    0.970  0.020  1.090
 7F1  C22  H221  single    0.970  0.020  1.090
 7F1  C22  H222  single    0.970  0.020  1.090
 7F1  C33  H33   single    0.930  0.020  1.080
 7F1  C36  H36   single    0.930  0.020  1.080
 7F1  C34  H34   single    0.930  0.020  1.080
 7F1  C35  H35   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
 7F1  H01   C01  C05   107.50  3.000
 7F1  H01   C01  C02   106.90  3.000
 7F1  C05   C01  C02   110.57  3.000
 7F1  H01   C01  N01   107.39  3.000
 7F1  C05   C01  N01   111.46  3.000
 7F1  C02   C01  N01   112.72  3.000
 7F1  H1    N01  C14   118.27  3.000
 7F1  H1    N01  C01   117.48  3.000
 7F1  C14   N01  C01   123.87  3.000
 7F1  C04   S01  C03   103.91  3.000
 7F1  C04   S01  O02   108.48  3.000
 7F1  C03   S01  O02   109.26  3.000
 7F1  C04   S01  O01   108.29  3.000
 7F1  C03   S01  O01   107.54  3.000
 7F1  O02   S01  O01   118.40  3.000
 7F1  H2    C02  C03   119.92  3.000
 7F1  H2    C02  C01   114.80  3.000
 7F1  C03   C02  C01   125.28  3.000
 7F1  H02   N02  C09   124.93  3.000
 7F1  H02   N02  C08   125.72  3.000
 7F1  C09   N02  C08   109.33  3.000
 7F1  H3    C03  C02   124.64  3.000
 7F1  H3    C03  S01   114.41  3.000
 7F1  C02   C03  S01   120.93  3.000
 7F1  H03   N03  C20   118.51  3.000
 7F1  H03   N03  C15   115.90  3.000
 7F1  C20   N03  C15   124.49  3.000
 7F1  H043  C04  H042  110.44  3.000
 7F1  H043  C04  H041  109.93  3.000
 7F1  H042  C04  H041  110.25  3.000
 7F1  H043  C04  S01   109.49  3.000
 7F1  H042  C04  S01   109.34  3.000
 7F1  H041  C04  S01   107.33  3.000
 7F1  H04   N04  C29   118.52  3.000
 7F1  H04   N04  C21   116.60  3.000
 7F1  C29   N04  C21   124.09  3.000
 7F1  H052  C05  H051  106.30  3.000
 7F1  H052  C05  C06   109.87  3.000
 7F1  H051  C05  C06   110.76  3.000
 7F1  H052  C05  C01   108.14  3.000
 7F1  H051  C05  C01   109.01  3.000
 7F1  C06   C05  C01   112.54  3.000
 7F1  C28   N05  C27   112.10  3.000
 7F1  C28   N05  C26   111.62  3.000
 7F1  C27   N05  C26   110.02  3.000
 7F1  C25   O05  C24   110.73  3.000
 7F1  C09   C06  C07   106.05  3.000
 7F1  C09   C06  C05   126.20  3.000
 7F1  C07   C06  C05   127.74  3.000
 7F1  H06   N06  C32   124.89  3.000
 7F1  H06   N06  C31   125.74  3.000
 7F1  C32   N06  C31   109.35  3.000
 7F1  C10   C07  C08   118.83  3.000
 7F1  C10   C07  C06   134.09  3.000
 7F1  C08   C07  C06   107.08  3.000
 7F1  C13   C08  C07   122.28  3.000
 7F1  C13   C08  N02   130.40  3.000
 7F1  C07   C08  N02   107.32  3.000
 7F1  H09   C09  C06   129.29  3.000
 7F1  H09   C09  N02   120.50  3.000
 7F1  C06   C09  N02   110.22  3.000
 7F1  H10   C10  C11   120.06  3.000
 7F1  H10   C10  C07   120.82  3.000
 7F1  C11   C10  C07   119.12  3.000
 7F1  H11   C11  C12   119.20  3.000
 7F1  H11   C11  C10   119.75  3.000
 7F1  C12   C11  C10   121.05  3.000
 7F1  H12   C12  C13   119.46  3.000
 7F1  H12   C12  C11   119.26  3.000
 7F1  C13   C12  C11   121.28  3.000
 7F1  H13   C13  C12   121.23  3.000
 7F1  H13   C13  C08   121.34  3.000
 7F1  C12   C13  C08   117.43  3.000
 7F1  C15   C14  O03   121.10  3.000
 7F1  C15   C14  N01   114.79  3.000
 7F1  O03   C14  N01   124.00  3.000
 7F1  H15   C15  C16   110.00  3.000
 7F1  H15   C15  C14   110.35  3.000
 7F1  C16   C15  C14   108.34  3.000
 7F1  H15   C15  N03   107.54  3.000
 7F1  C16   C15  N03   112.19  3.000
 7F1  C14   C15  N03   108.42  3.000
 7F1  H162  C16  H161  106.28  3.000
 7F1  H162  C16  C17   108.96  3.000
 7F1  H161  C16  C17   109.20  3.000
 7F1  H162  C16  C15   108.55  3.000
 7F1  H161  C16  C15   108.44  3.000
 7F1  C17   C16  C15   115.05  3.000
 7F1  H17   C17  C19   108.42  3.000
 7F1  H17   C17  C18   107.98  3.000
 7F1  C19   C17  C18   110.57  3.000
 7F1  H17   C17  C16   108.10  3.000
 7F1  C19   C17  C16   112.37  3.000
 7F1  C18   C17  C16   109.26  3.000
 7F1  H183  C18  H182  107.66  3.000
 7F1  H183  C18  H181  107.69  3.000
 7F1  H182  C18  H181  107.57  3.000
 7F1  H183  C18  C17   111.55  3.000
 7F1  H182  C18  C17   111.22  3.000
 7F1  H181  C18  C17   110.96  3.000
 7F1  H193  C19  H192  107.53  3.000
 7F1  H193  C19  H191  107.90  3.000
 7F1  H192  C19  H191  107.26  3.000
 7F1  H193  C19  C17   110.96  3.000
 7F1  H192  C19  C17   110.58  3.000
 7F1  H191  C19  C17   112.40  3.000
 7F1  H21   C21  C22   108.63  3.000
 7F1  H21   C21  C20   109.93  3.000
 7F1  C22   C21  C20   108.92  3.000
 7F1  H21   C21  N04   108.09  3.000
 7F1  C22   C21  N04   111.70  3.000
 7F1  C20   C21  N04   109.55  3.000
 7F1  H222  C22  H221  106.09  3.000
 7F1  H222  C22  C23   110.49  3.000
 7F1  H221  C22  C23   110.28  3.000
 7F1  H222  C22  C21   109.03  3.000
 7F1  H221  C22  C21   108.96  3.000
 7F1  C23   C22  C21   111.82  3.000
 7F1  C32   C23  C30   106.01  3.000
 7F1  C32   C23  C22   126.98  3.000
 7F1  C30   C23  C22   126.81  3.000
 7F1  H242  C24  H241  107.88  3.000
 7F1  H242  C24  C27   109.26  3.000
 7F1  H241  C24  C27   110.05  3.000
 7F1  H242  C24  O05   110.42  3.000
 7F1  H241  C24  O05   107.49  3.000
 7F1  C27   C24  O05   111.65  3.000
 7F1  H252  C25  H251  107.94  3.000
 7F1  H252  C25  C26   110.06  3.000
 7F1  H251  C25  C26   109.29  3.000
 7F1  H252  C25  O05   107.53  3.000
 7F1  H251  C25  O05   110.39  3.000
 7F1  C26   C25  O05   111.56  3.000
 7F1  H262  C26  H261  107.07  3.000
 7F1  H262  C26  C25   108.89  3.000
 7F1  H261  C26  C25   109.48  3.000
 7F1  H262  C26  N05   109.39  3.000
 7F1  H261  C26  N05   111.96  3.000
 7F1  C25   C26  N05   109.97  3.000
 7F1  H272  C27  H271  107.09  3.000
 7F1  H272  C27  C24   109.70  3.000
 7F1  H271  C27  C24   108.53  3.000
 7F1  H272  C27  N05   111.31  3.000
 7F1  H271  C27  N05   109.97  3.000
 7F1  C24   C27  N05   110.15  3.000
 7F1  H282  C28  H281  105.80  3.000
 7F1  H282  C28  C29   110.23  3.000
 7F1  H281  C28  C29   105.67  3.000
 7F1  H282  C28  N05   112.59  3.000
 7F1  H281  C28  N05   109.12  3.000
 7F1  C29   C28  N05   112.94  3.000
 7F1  C33   C30  C31   118.87  3.000
 7F1  C33   C30  C23   133.96  3.000
 7F1  C31   C30  C23   107.17  3.000
 7F1  C36   C31  C30   122.21  3.000
 7F1  C36   C31  N06   130.55  3.000
 7F1  C30   C31  N06   107.24  3.000
 7F1  H32   C32  C23   129.36  3.000
 7F1  H32   C32  N06   120.41  3.000
 7F1  C23   C32  N06   110.22  3.000
 7F1  H33   C33  C34   120.16  3.000
 7F1  H33   C33  C30   120.67  3.000
 7F1  C34   C33  C30   119.17  3.000
 7F1  H34   C34  C35   119.28  3.000
 7F1  H34   C34  C33   119.73  3.000
 7F1  C35   C34  C33   120.98  3.000
 7F1  H35   C35  C36   119.41  3.000
 7F1  H35   C35  C34   119.36  3.000
 7F1  C36   C35  C34   121.23  3.000
 7F1  H36   C36  C35   121.07  3.000
 7F1  H36   C36  C31   121.39  3.000
 7F1  C35   C36  C31   117.54  3.000
 7F1  C21   C20  O04   121.85  3.000
 7F1  C21   C20  N03   113.73  3.000
 7F1  O04   C20  N03   124.36  3.000
 7F1  C28   C29  O06   122.80  3.000
 7F1  C28   C29  N04   113.34  3.000
 7F1  O06   C29  N04   123.83  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
 7F1  CONST_01  C06   C07  C08  N02     0.00   0.0  0
 7F1  CONST_02  C10   C07  C08  N02   180.00   0.0  0
 7F1  CONST_03  C12   C13  C08  N02   180.00   0.0  0
 7F1  CONST_04  C07   C06  C09  N02     0.00   0.0  0
 7F1  CONST_05  C13   C08  C07  C06   180.00   0.0  0
 7F1  CONST_06  C11   C10  C07  C06   180.00   0.0  0
 7F1  CONST_07  C08   N02  C09  C06     0.00   0.0  0
 7F1  CONST_08  C23   C30  C31  N06     0.00   0.0  0
 7F1  CONST_09  C33   C30  C31  N06   180.00   0.0  0
 7F1  CONST_10  C35   C36  C31  N06   180.00   0.0  0
 7F1  CONST_11  C30   C23  C32  N06     0.00   0.0  0
 7F1  CONST_12  C09   N02  C08  C07     0.00   0.0  0
 7F1  CONST_13  C12   C13  C08  C07     0.00   0.0  0
 7F1  CONST_14  C12   C11  C10  C07     0.00   0.0  0
 7F1  CONST_15  C09   C06  C07  C08     0.00   0.0  0
 7F1  CONST_16  C11   C10  C07  C08     0.00   0.0  0
 7F1  CONST_17  C11   C12  C13  C08     0.00   0.0  0
 7F1  CONST_18  C13   C08  N02  C09   180.00   0.0  0
 7F1  CONST_19  C10   C07  C06  C09   180.00   0.0  0
 7F1  CONST_20  C13   C08  C07  C10     0.00   0.0  0
 7F1  CONST_21  C13   C12  C11  C10     0.00   0.0  0
 7F1  CONST_22  C36   C31  C30  C23   180.00   0.0  0
 7F1  CONST_23  C34   C33  C30  C23   180.00   0.0  0
 7F1  CONST_24  C31   N06  C32  C23     0.00   0.0  0
 7F1  CONST_25  C32   N06  C31  C30     0.00   0.0  0
 7F1  CONST_26  C35   C36  C31  C30     0.00   0.0  0
 7F1  CONST_27  C35   C34  C33  C30     0.00   0.0  0
 7F1  CONST_28  C32   C23  C30  C31     0.00   0.0  0
 7F1  CONST_29  C34   C33  C30  C31     0.00   0.0  0
 7F1  CONST_30  C34   C35  C36  C31     0.00   0.0  0
 7F1  CONST_31  C36   C31  N06  C32   180.00   0.0  0
 7F1  CONST_32  C33   C30  C23  C32   180.00   0.0  0
 7F1  CONST_33  C36   C31  C30  C33     0.00   0.0  0
 7F1  CONST_34  C36   C35  C34  C33     0.00   0.0  0
 7F1  CONST_35  C05   C06  C09  N02   180.00   0.0  0
 7F1  CONST_36  C08   C07  C06  C05   180.00   0.0  0
 7F1  CONST_37  C10   C07  C06  C05     0.00   0.0  0
 7F1  CONST_38  C22   C23  C32  N06   180.00   0.0  0
 7F1  CONST_39  C31   C30  C23  C22   180.00   0.0  0
 7F1  CONST_40  C33   C30  C23  C22     0.00   0.0  0
 7F1  CONST_41  H13   C13  C08  N02     0.00   0.0  0
 7F1  CONST_42  H10   C10  C07  C06     0.00   0.0  0
 7F1  CONST_43  H02   N02  C09  C06   180.00   0.0  0
 7F1  CONST_44  H36   C36  C31  N06     0.00   0.0  0
 7F1  CONST_45  H09   C09  C06  C07   180.00   0.0  0
 7F1  CONST_46  H11   C11  C10  C07   180.00   0.0  0
 7F1  CONST_47  H12   C12  C13  C08   180.00   0.0  0
 7F1  CONST_48  H33   C33  C30  C23     0.00   0.0  0
 7F1  CONST_49  H06   N06  C32  C23   180.00   0.0  0
 7F1  CONST_50  H32   C32  C23  C30   180.00   0.0  0
 7F1  CONST_51  H34   C34  C33  C30   180.00   0.0  0
 7F1  CONST_52  H35   C35  C36  C31   180.00   0.0  0
 7F1  CONST_53  O03   C14  N01  C01     0.00   0.0  0
 7F1  CONST_54  C15   C14  N01  C01   180.00   0.0  0
 7F1  CONST_55  C15   N03  C20  O04     0.00   0.0  0
 7F1  CONST_56  C21   N04  C29  O06     0.00   0.0  0
 7F1  CONST_58  C28   C29  N04  C21   180.00   0.0  0
 7F1  CONST_59  H1    N01  C14  O03   180.00   0.0  0
 7F1  CONST_60  H03   N03  C20  O04   180.00   0.0  0
 7F1  CONST_61  H04   N04  C29  O06   180.00   0.0  0
 7F1  Var_01    O05   C25  C26  N05    57.38  30.0  1
 7F1  Var_02    O05   C24  C27  N05   -56.80  30.0  1
 7F1  Var_03    C26   C25  O05  C24   -57.67  30.0  1
 7F1  Var_04    C26   N05  C27  C24    56.01  30.0  1
 7F1  Var_05    C27   C24  O05  C25    57.36  30.0  1
 7F1  Var_06    C27   N05  C26  C25   -56.26  30.0  1
 7F1  Var_07    C07   C06  C05  C01    87.11  30.0  2
 7F1  Var_08    C30   C23  C22  C21    87.16  30.0  2
 7F1  Var_09    C29   C28  N05  C26  -162.04  30.0  3
 7F1  Var_10    N05   C28  C29  N04  -155.80  30.0  2
 7F1  Var_11    S01   C03  C02  C01   177.62   0.0  2
 7F1  Var_12    C02   C03  S01  O01  -134.55  30.0  3
 7F1  Var_13    C18   C17  C16  C15   175.36  30.0  3
 7F1  Var_14    H041  C04  S01  O01    61.71  30.0  3
 7F1  Var_15    H181  C18  C17  C16    63.71  30.0  3
 7F1  Var_16    H191  C19  C17  C16    65.45  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
 7F1  chir_01  C01  N01  C02  C05  positiv
 7F1  chir_02  C15  N03  C14  C16  positiv
 7F1  chir_03  C21  N04  C20  C22  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
 7F1  plan-1  N02  0.020
 7F1  plan-1  C05  0.020
 7F1  plan-1  C06  0.020
 7F1  plan-1  C07  0.020
 7F1  plan-1  C08  0.020
 7F1  plan-1  C09  0.020
 7F1  plan-1  C10  0.020
 7F1  plan-1  C11  0.020
 7F1  plan-1  C12  0.020
 7F1  plan-1  C13  0.020
 7F1  plan-1  H02  0.020
 7F1  plan-1  H09  0.020
 7F1  plan-1  H10  0.020
 7F1  plan-1  H13  0.020
 7F1  plan-1  H11  0.020
 7F1  plan-1  H12  0.020
 7F1  plan-2  N06  0.020
 7F1  plan-2  C22  0.020
 7F1  plan-2  C23  0.020
 7F1  plan-2  C30  0.020
 7F1  plan-2  C31  0.020
 7F1  plan-2  C32  0.020
 7F1  plan-2  C33  0.020
 7F1  plan-2  C34  0.020
 7F1  plan-2  C35  0.020
 7F1  plan-2  C36  0.020
 7F1  plan-2  H06  0.020
 7F1  plan-2  H32  0.020
 7F1  plan-2  H33  0.020
 7F1  plan-2  H36  0.020
 7F1  plan-2  H34  0.020
 7F1  plan-2  H35  0.020
 7F1  plan-3  N03  0.020
 7F1  plan-3  O04  0.020
 7F1  plan-3  C15  0.020
 7F1  plan-3  C21  0.020
 7F1  plan-3  H03  0.020
 7F1  plan-3  C20  0.020
 7F1  plan-4  N04  0.020
 7F1  plan-4  O06  0.020
 7F1  plan-4  C21  0.020
 7F1  plan-4  C28  0.020
 7F1  plan-4  H04  0.020
 7F1  plan-4  C29  0.020
 7F1  plan-5  C01  0.020
 7F1  plan-5  N01  0.020
 7F1  plan-5  O03  0.020
 7F1  plan-5  C14  0.020
 7F1  plan-5  C15  0.020
 7F1  plan-5  H1   0.020
 7F1  plan-6  C01  0.020
 7F1  plan-6  S01  0.020
 7F1  plan-6  C02  0.020
 7F1  plan-6  C03  0.020
 7F1  plan-6  H2   0.020
 7F1  plan-6  H3   0.020

