# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 20:18:15 2020
#   Inital geometry file: a 262 line input string
#   Ligand name: (2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
#
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
 6DO  6DO  '(2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid'  ligand  116  52  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6DO
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
 6DO  C10   C  CH1    0  -0.222   4.6848  56.2784  13.8001
 6DO  C13   C  CH1    0   0.074   2.1763  52.2579  13.5280
 6DO  C15   C  CH3    0  -0.652   0.5409  54.1221  13.0393
 6DO  C17   C  CH2    0  -0.463   5.1946  50.6141  12.1224
 6DO  C20   C  CH3    0  -0.421   0.5317  50.5407  13.3823
 6DO  C21   C  CH2    0  -0.639   3.8284  48.6414  15.6566
 6DO  C22   C  C      0   0.600   1.9306  44.9842  16.2361
 6DO  N01   N  NH1    0  -0.627   1.5677  42.6393  15.7796
 6DO  C02   C  CH1    0  -0.174   1.8933  43.8984  15.1515
 6DO  C03   C  CR16   0  -0.289   5.7156  54.2832  15.9483
 6DO  C05   C  CR16   0  -0.323   7.0044  53.4317  14.1240
 6DO  C06   C  CR16   0  -0.240   7.1697  52.2270  14.7976
 6DO  C07   C  CR16   0  -0.264   6.5899  52.0421  16.0431
 6DO  C08   C  CR16   0  -0.220   5.8601  53.0764  16.6150
 6DO  C09   C  CH2    0  -0.506   6.1324  55.7852  13.9585
 6DO  C11   C  C      0   0.564   2.8276  54.6516  13.8594
 6DO  C12   C  CH1    0  -0.402   2.0069  53.6944  13.0083
 6DO  C14   C  CH1    0  -0.048   3.6461  51.8242  13.5394
 6DO  C16   C  CH2    0  -0.490   4.2900  51.8390  12.1468
 6DO  C18   C  CH2    0  -0.283   4.4386  49.6059  12.9735
 6DO  O23   O  O      0  -0.503   0.9425  45.1096  16.9485
 6DO  N24   N  NH1    0  -0.610   3.8367  55.2642  13.2227
 6DO  N25   N  NT     0  -0.491   3.8122  50.4398  13.9916
 6DO  O26   O  O2     0  -0.499   1.4230  51.3933  12.7055
 6DO  O27   O  O      0  -0.504   2.5537  54.8324  15.0399
 6DO  O28   O  O      0  -0.497   3.2197  50.9037  16.1104
 6DO  C29   C  CH1    0  -0.253   0.8547  44.2525  14.0752
 6DO  C30   C  CH1    0   0.109   2.7968  48.1890  16.6756
 6DO  C31   C  CH1    0  -0.127   3.0680  46.8242  17.3357
 6DO  C33   C  CH1    0  -0.258   4.3183  46.7907  18.2340
 6DO  C34   C  CH3    0  -0.678   4.2801  47.9050  19.2807
 6DO  C35   C  CH2    0  -0.422   4.5042  45.4199  18.9001
 6DO  C36   C  CH3    0  -0.687   3.4048  45.0154  19.8744
 6DO  C39   C  CH1    0  -0.162   1.9296  40.5796  16.9982
 6DO  C41   C  CH1    0  -0.263   1.9498  40.7767  18.5282
 6DO  C42   C  CH3    0  -0.677   0.9900  41.8766  18.9679
 6DO  C43   C  CH3    0  -0.651   3.3439  40.9998  19.1025
 6DO  N44   N  NT     0  -0.450   3.0444  45.7357  16.3578
 6DO  N45   N  NH1    0  -0.592   2.6895  39.4086  16.6286
 6DO  O46   O  O2     0  -0.475   1.5612  48.1739  15.9960
 6DO  O47   O  O      0  -0.484   3.6959  41.9914  16.1532
 6DO  C48   C  CH3    0  -0.691   1.1612  45.6067  13.4408
 6DO  C49   C  CH3    0  -0.650   0.8061  43.1688  13.0030
 6DO  C50   C  C      0   0.422   4.6900  57.5689  12.9429
 6DO  O51   O  OC    -1  -0.609   5.2366  58.5539  13.4734
 6DO  O52   O  O      0  -0.594   4.1864  57.5045  11.8070
 6DO  C40   C  CH3    0  -0.526   2.4665  38.9829  15.2618
 6DO  C19   C  C      0   0.610   3.5916  50.0933  15.2717
 6DO  C32   C  CH3    0  -0.404   0.4463  48.4422  16.8063
 6DO  C37   C  CH3    0  -0.598   4.2206  45.4834  15.5380
 6DO  C04   C  CR6    0   0.146   6.2774  54.4771  14.6872
 6DO  H101  H  HCH1   0   0.246   4.2820  56.5191  14.7847
 6DO  H131  H  HCH1   0   0.231   1.8016  52.2296  14.5563
 6DO  H151  H  HCH3   0   0.235   0.4230  55.1470  12.6851
 6DO  H152  H  HCH3   0   0.238  -0.0610  53.4816  12.3971
 6DO  H153  H  HCH3   0   0.223   0.1392  54.0679  14.0514
 6DO  H171  H  HCH2   0   0.245   5.3876  50.2441  11.1158
 6DO  H172  H  HCH2   0   0.239   6.1545  50.8400  12.5887
 6DO  H203  H  HCH3   0   0.223  -0.0426  50.0024  12.6275
 6DO  H202  H  HCH3   0   0.230   1.0417  49.8061  14.0107
 6DO  H201  H  HCH3   0   0.199  -0.1728  51.0965  14.0120
 6DO  H212  H  HCH2   0   0.264   3.7890  47.9846  14.7884
 6DO  H211  H  HCH2   0   0.271   4.8435  48.5682  16.0623
 6DO  H021  H  HCH1   0   0.267   2.8543  43.7727  14.6563
 6DO  H031  H  HCR6   0   0.236   5.1451  55.0786  16.4105
 6DO  H051  H  HCR6   0   0.239   7.4500  53.5628  13.1442
 6DO  H061  H  HCR6   0   0.246   7.7451  51.4311  14.3416
 6DO  H071  H  HCR6   0   0.240   6.6990  51.0987  16.5627
 6DO  H081  H  HCR6   0   0.238   5.4004  52.9390  17.5851
 6DO  H092  H  HCH2   0   0.249   6.6928  56.5650  14.4792
 6DO  H091  H  HCH2   0   0.235   6.5874  55.6886  12.9680
 6DO  H121  H  HCH1   0   0.249   2.3546  53.7330  11.9700
 6DO  H141  H  HCH1   0   0.291   4.1986  52.4782  14.2194
 6DO  H162  H  HCH2   0   0.244   4.8355  52.7665  11.9788
 6DO  H161  H  HCH2   0   0.238   3.5317  51.7507  11.3667
 6DO  H182  H  HCH2   0   0.233   3.6863  49.0728  12.3835
 6DO  H181  H  HCH2   0   0.251   5.1080  48.8687  13.4114
 6DO  H241  H  HNH1   0   0.379   3.8940  55.1633  12.2218
 6DO  H291  H  HCH1   0   0.231  -0.1260  44.3110  14.5608
 6DO  H301  H  HCH1   0   0.224   2.7585  48.9338  17.4788
 6DO  H311  H  HCH1   0   0.267   2.2178  46.6477  17.9960
 6DO  H331  H  HCH1   0   0.229   5.2128  46.9641  17.6268
 6DO  H342  H  HCH3   0   0.239   5.0818  47.7609  20.0062
 6DO  H343  H  HCH3   0   0.233   4.4222  48.8929  18.8425
 6DO  H341  H  HCH3   0   0.226   3.3367  47.9225  19.8297
 6DO  H351  H  HCH2   0   0.233   4.6067  44.6453  18.1352
 6DO  H352  H  HCH2   0   0.225   5.4602  45.4407  19.4315
 6DO  H361  H  HCH3   0   0.231   3.6300  44.0479  20.3245
 6DO  H363  H  HCH3   0   0.226   3.2939  45.7347  20.6866
 6DO  H362  H  HCH3   0   0.228   2.4376  44.9180  19.3815
 6DO  H391  H  HCH1   0   0.221   0.8670  40.4739  16.7125
 6DO  H411  H  HCH1   0   0.234   1.5676  39.8317  18.9353
 6DO  H421  H  HCH3   0   0.232   0.9381  41.9187  20.0567
 6DO  H423  H  HCH3   0   0.237   1.3060  42.8608  18.6197
 6DO  H422  H  HCH3   0   0.227  -0.0214  41.7008  18.5959
 6DO  H432  H  HCH3   0   0.221   3.3088  40.9521  20.1920
 6DO  H431  H  HCH3   0   0.228   4.0477  40.2444  18.7553
 6DO  H433  H  HCH3   0   0.225   3.7406  41.9787  18.8295
 6DO  H452  H  HNH1   0   0.350   2.4360  38.6546  17.2544
 6DO  H482  H  HCH3   0   0.263   1.1622  46.4239  14.1616
 6DO  H481  H  HCH3   0   0.216   2.1362  45.5951  12.9460
 6DO  H483  H  HCH3   0   0.236   0.4164  45.8402  12.6790
 6DO  H493  H  HCH3   0   0.231   0.5667  42.1873  13.4117
 6DO  H491  H  HCH3   0   0.233   0.0482  43.4076  12.2558
 6DO  H492  H  HCH3   0   0.218   1.7656  43.0915  12.4863
 6DO  H403  H  HCH3   0   0.237   2.9729  38.0339  15.0879
 6DO  H401  H  HCH3   0   0.195   1.4064  38.8520  15.0026
 6DO  H402  H  HCH3   0   0.225   2.8885  39.7055  14.5613
 6DO  H321  H  HCH3   0   0.228  -0.4383  48.4064  16.1713
 6DO  H323  H  HCH3   0   0.211   0.3189  47.7063  17.6063
 6DO  H322  H  HCH3   0   0.203   0.5085  49.4385  17.2584
 6DO  H371  H  HCH3   0   0.270   5.0360  46.1209  15.8602
 6DO  H372  H  HCH3   0   0.272   4.5628  44.4548  15.6409
 6DO  H373  H  HCH3   0   0.253   4.0452  45.6921  14.4824
 6DO  C38   C  C      0   0.559   2.4952  41.7991  16.2730
 6DO  H011  H  HNH1   0   0.396   0.5958  42.4504  15.9703

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
 6DO  C17  C16   single    1.523  0.020  1.523
 6DO  C17  C18   single    1.521  0.020  1.521
 6DO  C16  C14   single    1.534  0.020  1.534
 6DO  O26  C20   single    1.407  0.020  1.407
 6DO  O26  C13   single    1.411  0.020  1.411
 6DO  C18  N25   single    1.458  0.020  1.458
 6DO  C48  C29   single    1.527  0.020  1.527
 6DO  C06  C05   aromatic  1.390  0.020  1.390
 6DO  C06  C07   aromatic  1.386  0.020  1.386
 6DO  C05  C04   aromatic  1.392  0.020  1.392
 6DO  C49  C29   single    1.525  0.020  1.525
 6DO  C15  C12   single    1.527  0.020  1.527
 6DO  C12  C13   single    1.537  0.020  1.537
 6DO  C12  C11   single    1.521  0.020  1.521
 6DO  C14  C13   single    1.533  0.020  1.533
 6DO  C14  N25   single    1.466  0.020  1.466
 6DO  N25  C19   single    1.344  0.020  1.344
 6DO  C29  C02   single    1.537  0.020  1.537
 6DO  C07  C08   aromatic  1.389  0.020  1.389
 6DO  N24  C11   single    1.341  0.020  1.341
 6DO  N24  C10   single    1.443  0.020  1.443
 6DO  C04  C09   single    1.504  0.020  1.504
 6DO  C04  C03   aromatic  1.394  0.020  1.394
 6DO  C11  O27   double    1.225  0.020  1.225
 6DO  C09  C10   single    1.538  0.020  1.538
 6DO  O52  C50   deloc     1.244  0.020  1.244
 6DO  C19  C21   single    1.521  0.020  1.521
 6DO  C19  O28   double    1.224  0.020  1.224
 6DO  C02  C22   single    1.535  0.020  1.535
 6DO  C02  N01   single    1.444  0.020  1.444
 6DO  O46  C32   single    1.404  0.020  1.404
 6DO  O46  C30   single    1.410  0.020  1.410
 6DO  C21  C30   single    1.519  0.020  1.519
 6DO  C10  C50   single    1.549  0.020  1.549
 6DO  C08  C03   aromatic  1.386  0.020  1.386
 6DO  C37  N44   single    1.456  0.020  1.456
 6DO  C50  O51   deloc     1.245  0.020  1.245
 6DO  C22  N44   single    1.349  0.020  1.349
 6DO  C22  O23   double    1.225  0.020  1.225
 6DO  N01  C38   single    1.345  0.020  1.345
 6DO  C30  C31   single    1.540  0.020  1.540
 6DO  N44  C31   single    1.463  0.020  1.463
 6DO  C40  N45   single    1.449  0.020  1.449
 6DO  O47  C38   double    1.222  0.020  1.222
 6DO  C38  C39   single    1.527  0.020  1.527
 6DO  C31  C33   single    1.540  0.020  1.540
 6DO  N45  C39   single    1.444  0.020  1.444
 6DO  C39  C41   single    1.543  0.020  1.543
 6DO  C33  C34   single    1.529  0.020  1.529
 6DO  C33  C35   single    1.535  0.020  1.535
 6DO  C35  C36   single    1.524  0.020  1.524
 6DO  C41  C42   single    1.525  0.020  1.525
 6DO  C41  C43   single    1.524  0.020  1.524
 6DO  C10  H101  single    0.970  0.020  1.090
 6DO  C13  H131  single    0.970  0.020  1.090
 6DO  C15  H151  single    0.970  0.020  1.090
 6DO  C15  H152  single    0.970  0.020  1.090
 6DO  C15  H153  single    0.970  0.020  1.090
 6DO  C17  H171  single    0.970  0.020  1.090
 6DO  C17  H172  single    0.970  0.020  1.090
 6DO  C20  H203  single    0.970  0.020  1.090
 6DO  C20  H202  single    0.970  0.020  1.090
 6DO  C20  H201  single    0.970  0.020  1.090
 6DO  C21  H212  single    0.970  0.020  1.090
 6DO  C21  H211  single    0.970  0.020  1.090
 6DO  N01  H011  single    0.860  0.020  1.020
 6DO  C02  H021  single    0.970  0.020  1.090
 6DO  C03  H031  single    0.930  0.020  1.080
 6DO  C05  H051  single    0.930  0.020  1.080
 6DO  C06  H061  single    0.930  0.020  1.080
 6DO  C07  H071  single    0.930  0.020  1.080
 6DO  C08  H081  single    0.930  0.020  1.080
 6DO  C09  H092  single    0.970  0.020  1.090
 6DO  C09  H091  single    0.970  0.020  1.090
 6DO  C12  H121  single    0.970  0.020  1.090
 6DO  C14  H141  single    0.970  0.020  1.090
 6DO  C16  H162  single    0.970  0.020  1.090
 6DO  C16  H161  single    0.970  0.020  1.090
 6DO  C18  H182  single    0.970  0.020  1.090
 6DO  C18  H181  single    0.970  0.020  1.090
 6DO  N24  H241  single    0.860  0.020  1.020
 6DO  C29  H291  single    0.970  0.020  1.090
 6DO  C30  H301  single    0.970  0.020  1.090
 6DO  C31  H311  single    0.970  0.020  1.090
 6DO  C33  H331  single    0.970  0.020  1.090
 6DO  C34  H342  single    0.970  0.020  1.090
 6DO  C34  H343  single    0.970  0.020  1.090
 6DO  C34  H341  single    0.970  0.020  1.090
 6DO  C35  H351  single    0.970  0.020  1.090
 6DO  C35  H352  single    0.970  0.020  1.090
 6DO  C36  H361  single    0.970  0.020  1.090
 6DO  C36  H363  single    0.970  0.020  1.090
 6DO  C36  H362  single    0.970  0.020  1.090
 6DO  C39  H391  single    0.970  0.020  1.090
 6DO  C41  H411  single    0.970  0.020  1.090
 6DO  C42  H421  single    0.970  0.020  1.090
 6DO  C42  H423  single    0.970  0.020  1.090
 6DO  C42  H422  single    0.970  0.020  1.090
 6DO  C43  H432  single    0.970  0.020  1.090
 6DO  C43  H431  single    0.970  0.020  1.090
 6DO  C43  H433  single    0.970  0.020  1.090
 6DO  N45  H452  single    0.890  0.020  1.040
 6DO  C48  H482  single    0.970  0.020  1.090
 6DO  C48  H481  single    0.970  0.020  1.090
 6DO  C48  H483  single    0.970  0.020  1.090
 6DO  C49  H493  single    0.970  0.020  1.090
 6DO  C49  H491  single    0.970  0.020  1.090
 6DO  C49  H492  single    0.970  0.020  1.090
 6DO  C40  H403  single    0.970  0.020  1.090
 6DO  C40  H401  single    0.970  0.020  1.090
 6DO  C40  H402  single    0.970  0.020  1.090
 6DO  C32  H321  single    0.970  0.020  1.090
 6DO  C32  H323  single    0.970  0.020  1.090
 6DO  C32  H322  single    0.970  0.020  1.090
 6DO  C37  H371  single    0.970  0.020  1.090
 6DO  C37  H372  single    0.970  0.020  1.090
 6DO  C37  H373  single    0.970  0.020  1.090

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
 6DO  H101  C10  C50   108.48  3.000
 6DO  H101  C10  N24   107.42  3.000
 6DO  C50   C10  N24   111.48  3.000
 6DO  H101  C10  C09   108.99  3.000
 6DO  C50   C10  C09   108.73  3.000
 6DO  N24   C10  C09   111.67  3.000
 6DO  H131  C13  O26   110.43  3.000
 6DO  H131  C13  C14   108.30  3.000
 6DO  O26   C13  C14   110.05  3.000
 6DO  H131  C13  C12   107.70  3.000
 6DO  C14   C13  C12   111.88  3.000
 6DO  O26   C13  C12   108.46  3.000
 6DO  H153  C15  H152  108.34  3.000
 6DO  H153  C15  H151  107.96  3.000
 6DO  H152  C15  H151  107.55  3.000
 6DO  H153  C15  C12   111.01  3.000
 6DO  H152  C15  C12   110.73  3.000
 6DO  H151  C15  C12   111.11  3.000
 6DO  H172  C17  H171  108.02  3.000
 6DO  H172  C17  C18   109.60  3.000
 6DO  H171  C17  C18   112.33  3.000
 6DO  H172  C17  C16   110.45  3.000
 6DO  H171  C17  C16   113.15  3.000
 6DO  C18   C17  C16   103.24  3.000
 6DO  H201  C20  H202  108.08  3.000
 6DO  H201  C20  H203  108.02  3.000
 6DO  H202  C20  H203  108.17  3.000
 6DO  H201  C20  O26   112.10  3.000
 6DO  H202  C20  O26   112.85  3.000
 6DO  H203  C20  O26   107.44  3.000
 6DO  H211  C21  H212  106.76  3.000
 6DO  H211  C21  C19   107.57  3.000
 6DO  H212  C21  C19   111.61  3.000
 6DO  H211  C21  C30   111.16  3.000
 6DO  H212  C21  C30   109.30  3.000
 6DO  C19   C21  C30   110.38  3.000
 6DO  N44   C22  O23   123.82  3.000
 6DO  O23   C22  C02   117.64  3.000
 6DO  N44   C22  C02   118.54  3.000
 6DO  H011  N01  C38   118.57  3.000
 6DO  H011  N01  C02   117.57  3.000
 6DO  C38   N01  C02   123.27  3.000
 6DO  H021  C02  C29   107.74  3.000
 6DO  H021  C02  N01   107.23  3.000
 6DO  C29   C02  N01   110.67  3.000
 6DO  H021  C02  C22   112.44  3.000
 6DO  N01   C02  C22   108.35  3.000
 6DO  C29   C02  C22   110.38  3.000
 6DO  H031  C03  C04   119.76  3.000
 6DO  H031  C03  C08   119.29  3.000
 6DO  C04   C03  C08   120.94  3.000
 6DO  H051  C05  C04   119.30  3.000
 6DO  H051  C05  C06   119.59  3.000
 6DO  C04   C05  C06   121.11  3.000
 6DO  H061  C06  C07   120.17  3.000
 6DO  H061  C06  C05   119.74  3.000
 6DO  C07   C06  C05   120.08  3.000
 6DO  H071  C07  C08   120.28  3.000
 6DO  H071  C07  C06   120.36  3.000
 6DO  C08   C07  C06   119.36  3.000
 6DO  H081  C08  C07   119.85  3.000
 6DO  H081  C08  C03   119.82  3.000
 6DO  C07   C08  C03   120.33  3.000
 6DO  H091  C09  H092  106.34  3.000
 6DO  H091  C09  C04   108.76  3.000
 6DO  H092  C09  C04   109.90  3.000
 6DO  H091  C09  C10   109.06  3.000
 6DO  H092  C09  C10   107.64  3.000
 6DO  C04   C09  C10   114.81  3.000
 6DO  O27   C11  N24   123.93  3.000
 6DO  O27   C11  C12   120.75  3.000
 6DO  N24   C11  C12   115.32  3.000
 6DO  H121  C12  C11   109.68  3.000
 6DO  H121  C12  C15   108.30  3.000
 6DO  C11   C12  C15   109.28  3.000
 6DO  H121  C12  C13   108.57  3.000
 6DO  C11   C12  C13   109.84  3.000
 6DO  C15   C12  C13   111.14  3.000
 6DO  H141  C14  N25   108.41  3.000
 6DO  H141  C14  C16   110.28  3.000
 6DO  N25   C14  C16   103.98  3.000
 6DO  H141  C14  C13   108.66  3.000
 6DO  N25   C14  C13   112.23  3.000
 6DO  C16   C14  C13   113.14  3.000
 6DO  H161  C16  H162  107.86  3.000
 6DO  H161  C16  C14   110.88  3.000
 6DO  H162  C16  C14   111.01  3.000
 6DO  H161  C16  C17   109.64  3.000
 6DO  H162  C16  C17   112.64  3.000
 6DO  C14   C16  C17   104.84  3.000
 6DO  H181  C18  H182  108.04  3.000
 6DO  H181  C18  N25   111.78  3.000
 6DO  H182  C18  N25   111.08  3.000
 6DO  H181  C18  C17   111.64  3.000
 6DO  H182  C18  C17   111.28  3.000
 6DO  N25   C18  C17   103.02  3.000
 6DO  H241  N24  C11   117.94  3.000
 6DO  H241  N24  C10   115.75  3.000
 6DO  C11   N24  C10   124.99  3.000
 6DO  C19   N25  C18   126.03  3.000
 6DO  C19   N25  C14   121.23  3.000
 6DO  C18   N25  C14   111.93  3.000
 6DO  C20   O26  C13   115.40  3.000
 6DO  H291  C29  C49   108.72  3.000
 6DO  H291  C29  C48   108.45  3.000
 6DO  C49   C29  C48   110.16  3.000
 6DO  H291  C29  C02   107.86  3.000
 6DO  C49   C29  C02   110.49  3.000
 6DO  C48   C29  C02   111.08  3.000
 6DO  H301  C30  O46   109.25  3.000
 6DO  H301  C30  C31   107.11  3.000
 6DO  O46   C30  C31   110.57  3.000
 6DO  H301  C30  C21   108.24  3.000
 6DO  C31   C30  C21   115.58  3.000
 6DO  O46   C30  C21   105.96  3.000
 6DO  H311  C31  N44   105.76  3.000
 6DO  H311  C31  C33   106.03  3.000
 6DO  N44   C31  C33   112.75  3.000
 6DO  H311  C31  C30   105.40  3.000
 6DO  C33   C31  C30   114.34  3.000
 6DO  N44   C31  C30   111.71  3.000
 6DO  H331  C33  C35   106.44  3.000
 6DO  H331  C33  C34   106.54  3.000
 6DO  C35   C33  C34   110.90  3.000
 6DO  H331  C33  C31   109.65  3.000
 6DO  C35   C33  C31   111.76  3.000
 6DO  C34   C33  C31   111.29  3.000
 6DO  H341  C34  H343  107.48  3.000
 6DO  H341  C34  H342  107.63  3.000
 6DO  H343  C34  H342  106.93  3.000
 6DO  H341  C34  C33   112.18  3.000
 6DO  H343  C34  C33   112.46  3.000
 6DO  H342  C34  C33   109.91  3.000
 6DO  H352  C35  H351  105.75  3.000
 6DO  H352  C35  C36   108.96  3.000
 6DO  H351  C35  C36   109.08  3.000
 6DO  H352  C35  C33   107.43  3.000
 6DO  H351  C35  C33   109.90  3.000
 6DO  C36   C35  C33   115.28  3.000
 6DO  H362  C36  H363  107.79  3.000
 6DO  H362  C36  H361  106.89  3.000
 6DO  H363  C36  H361  107.38  3.000
 6DO  H362  C36  C35   112.02  3.000
 6DO  H363  C36  C35   112.00  3.000
 6DO  H361  C36  C35   110.51  3.000
 6DO  H391  C39  N45   111.23  3.000
 6DO  H391  C39  C41   106.33  3.000
 6DO  N45   C39  C41   110.52  3.000
 6DO  H391  C39  C38   108.03  3.000
 6DO  C41   C39  C38   111.35  3.000
 6DO  N45   C39  C38   109.33  3.000
 6DO  H411  C41  C43   107.75  3.000
 6DO  H411  C41  C42   107.15  3.000
 6DO  C43   C41  C42   111.20  3.000
 6DO  H411  C41  C39   104.67  3.000
 6DO  C43   C41  C39   113.85  3.000
 6DO  C42   C41  C39   111.72  3.000
 6DO  H422  C42  H423  107.75  3.000
 6DO  H422  C42  H421  107.60  3.000
 6DO  H423  C42  H421  107.31  3.000
 6DO  H422  C42  C41   111.64  3.000
 6DO  H423  C42  C41   112.12  3.000
 6DO  H421  C42  C41   110.22  3.000
 6DO  H433  C43  H431  107.91  3.000
 6DO  H433  C43  H432  107.51  3.000
 6DO  H431  C43  H432  107.98  3.000
 6DO  H433  C43  C41   111.69  3.000
 6DO  H431  C43  C41   111.67  3.000
 6DO  H432  C43  C41   109.90  3.000
 6DO  C37   N44  C31   119.49  3.000
 6DO  C31   N44  C22   119.20  3.000
 6DO  C37   N44  C22   121.31  3.000
 6DO  H452  N45  C40   109.02  3.000
 6DO  H452  N45  C39   108.30  3.000
 6DO  C40   N45  C39   113.50  3.000
 6DO  C32   O46  C30   114.55  3.000
 6DO  H483  C48  H481  107.17  3.000
 6DO  H483  C48  H482  107.58  3.000
 6DO  H481  C48  H482  107.85  3.000
 6DO  H483  C48  C29   110.06  3.000
 6DO  H481  C48  C29   110.96  3.000
 6DO  H482  C48  C29   112.99  3.000
 6DO  H492  C49  H491  107.56  3.000
 6DO  H492  C49  H493  107.85  3.000
 6DO  H491  C49  H493  107.54  3.000
 6DO  H492  C49  C29   110.77  3.000
 6DO  H491  C49  C29   110.37  3.000
 6DO  H493  C49  C29   112.54  3.000
 6DO  O52   C50  O51   127.42  3.000
 6DO  O51   C50  C10   115.13  3.000
 6DO  O52   C50  C10   117.43  3.000
 6DO  H402  C40  H401  107.48  3.000
 6DO  H402  C40  H403  107.12  3.000
 6DO  H401  C40  H403  107.87  3.000
 6DO  H402  C40  N45   110.58  3.000
 6DO  H401  C40  N45   113.95  3.000
 6DO  H403  C40  N45   109.57  3.000
 6DO  O28   C19  N25   122.12  3.000
 6DO  O28   C19  C21   120.40  3.000
 6DO  N25   C19  C21   117.48  3.000
 6DO  H322  C32  H323  108.44  3.000
 6DO  H322  C32  H321  108.44  3.000
 6DO  H323  C32  H321  108.02  3.000
 6DO  H322  C32  O46   111.52  3.000
 6DO  H323  C32  O46   112.69  3.000
 6DO  H321  C32  O46   107.58  3.000
 6DO  H373  C37  H372  108.84  3.000
 6DO  H373  C37  H371  107.23  3.000
 6DO  H372  C37  H371  106.92  3.000
 6DO  H373  C37  N44   112.46  3.000
 6DO  H372  C37  N44   111.38  3.000
 6DO  H371  C37  N44   109.78  3.000
 6DO  C09   C04  C05   120.48  3.000
 6DO  C09   C04  C03   121.35  3.000
 6DO  C05   C04  C03   118.16  3.000
 6DO  O47   C38  C39   122.42  3.000
 6DO  C39   C38  N01   114.68  3.000
 6DO  O47   C38  N01   122.91  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
 6DO  CONST_01  C06   C05  C04  C03     0.00   0.0  0
 6DO  CONST_02  C06   C07  C08  C03     0.00   0.0  0
 6DO  CONST_03  C08   C07  C06  C05     0.00   0.0  0
 6DO  CONST_04  C08   C03  C04  C05     0.00   0.0  0
 6DO  CONST_05  C04   C05  C06  C07     0.00   0.0  0
 6DO  CONST_06  C04   C03  C08  C07     0.00   0.0  0
 6DO  CONST_07  C09   C04  C05  C06   180.00   0.0  0
 6DO  CONST_08  C09   C04  C03  C08   180.00   0.0  0
 6DO  CONST_09  H051  C05  C04  C03   180.00   0.0  0
 6DO  CONST_10  H071  C07  C08  C03   180.00   0.0  0
 6DO  CONST_11  H031  C03  C04  C05   180.00   0.0  0
 6DO  CONST_12  H081  C08  C07  C06   180.00   0.0  0
 6DO  CONST_13  H061  C06  C07  C08   180.00   0.0  0
 6DO  CONST_14  C18   N25  C19  C21     0.00   0.0  0
 6DO  CONST_15  C14   N25  C19  C21   180.00   0.0  0
 6DO  CONST_16  O28   C19  N25  C14     0.00   0.0  0
 6DO  CONST_17  O28   C19  N25  C18   180.00   0.0  0
 6DO  CONST_18  C12   C11  N24  C10   180.00   0.0  0
 6DO  CONST_19  O27   C11  N24  C10     0.00   0.0  0
 6DO  CONST_20  C37   N44  C22  C02     0.00   0.0  0
 6DO  CONST_21  C31   N44  C22  C02   180.00   0.0  0
 6DO  CONST_22  O47   C38  N01  C02     0.00   0.0  0
 6DO  CONST_23  C39   C38  N01  C02   180.00   0.0  0
 6DO  CONST_24  C37   N44  C22  O23   180.00   0.0  0
 6DO  CONST_25  C31   N44  C22  O23     0.00   0.0  0
 6DO  CONST_26  H241  N24  C11  C12     0.00   0.0  0
 6DO  CONST_27  H011  N01  C38  C39     0.00   0.0  0
 6DO  Var_01    C14   N25  C18  C17    23.84  30.0  1
 6DO  Var_02    C18   C17  C16  C14    33.83  30.0  1
 6DO  Var_03    N25   C18  C17  C16   -34.86  30.0  1
 6DO  Var_04    C05   C04  C09  C10   127.66  30.0  2
 6DO  Var_05    C30   C21  C19  N25  -143.24  30.0  3
 6DO  Var_06    H203  C20  O26  C13   174.88  30.0  3
 6DO  Var_07    H371  C37  N44  C22  -173.98  30.0  3
 6DO  Var_08    H482  C48  C29  C02   -59.85  30.0  3
 6DO  Var_09    H493  C49  C29  C02    58.20  30.0  3
 6DO  Var_10    H321  C32  O46  C30   179.76  30.0  3
 6DO  Var_11    H361  C36  C35  C33  -178.18  30.0  3
 6DO  Var_12    H403  C40  N45  C39  -173.25  30.0  3
 6DO  Var_13    H421  C42  C41  C39   173.57  30.0  3
 6DO  Var_14    H432  C43  C41  C39  -169.88  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
 6DO  chir_01  C10  N24  C09  C50  negativ
 6DO  chir_02  C13  O26  C12  C14  positiv
 6DO  chir_03  C02  C29  C22  N01  negativ
 6DO  chir_04  C12  C15  C13  C11  positiv
 6DO  chir_05  C14  N25  C13  C16  positiv
 6DO  chir_06  C30  O46  C21  C31  positiv
 6DO  chir_07  C31  N44  C30  C33  positiv
 6DO  chir_08  C33  C31  C34  C35  negativ
 6DO  chir_09  C39  N45  C38  C41  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
 6DO  plan-1  C10   0.020
 6DO  plan-1  C50   0.020
 6DO  plan-1  O51   0.020
 6DO  plan-1  O52   0.020
 6DO  plan-2  C03   0.020
 6DO  plan-2  C05   0.020
 6DO  plan-2  C06   0.020
 6DO  plan-2  C07   0.020
 6DO  plan-2  C08   0.020
 6DO  plan-2  C09   0.020
 6DO  plan-2  C04   0.020
 6DO  plan-2  H031  0.020
 6DO  plan-2  H051  0.020
 6DO  plan-2  H061  0.020
 6DO  plan-2  H071  0.020
 6DO  plan-2  H081  0.020
 6DO  plan-3  C10   0.020
 6DO  plan-3  C11   0.020
 6DO  plan-3  C12   0.020
 6DO  plan-3  N24   0.020
 6DO  plan-3  O27   0.020
 6DO  plan-3  H241  0.020
 6DO  plan-4  C21   0.020
 6DO  plan-4  C14   0.020
 6DO  plan-4  C18   0.020
 6DO  plan-4  N25   0.020
 6DO  plan-4  O28   0.020
 6DO  plan-4  C19   0.020
 6DO  plan-5  N01   0.020
 6DO  plan-5  C02   0.020
 6DO  plan-5  C39   0.020
 6DO  plan-5  O47   0.020
 6DO  plan-5  C38   0.020
 6DO  plan-5  H011  0.020
 6DO  plan-6  C22   0.020
 6DO  plan-6  C02   0.020
 6DO  plan-6  O23   0.020
 6DO  plan-6  C31   0.020
 6DO  plan-6  N44   0.020
 6DO  plan-6  C37   0.020

