# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 15:57:00 2020
#   Inital geometry file: a 303 line input string
#   Ligand name: (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-12-[2-(diethylamino)ethoxy]-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCOc1cccc2OC3=C4NC(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)\C=C\O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)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
 1RL  1RL  '(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-12-[2-(diethylamino)ethoxy]-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate'  ligand  126  65  .  2021-08-03  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1RL
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
 1RL  C1    C  CR6   0   0.423  -112.8738  27.0478   9.2472
 1RL  C2    C  CR6   0   0.057  -111.8004  26.8933   8.2898
 1RL  C3    C  CR6   0   0.422  -110.5512  27.2872   8.6285
 1RL  C4    C  CR6   0   0.077  -110.2275  27.8807   9.9146
 1RL  C5    C  CR6   0  -0.103  -111.1659  29.0424  11.9399
 1RL  C6    C  CR6   0   0.392  -112.2775  29.2735  12.7639
 1RL  C7    C  CR6   0  -0.159  -113.5420  28.7609  12.5480
 1RL  C8    C  CR6   0   0.388  -113.6938  28.0080  11.3814
 1RL  C9    C  CR66  0  -0.320  -112.6047  27.7648  10.4947
 1RL  C10   C  CR66  0   0.114  -111.3265  28.2457  10.7978
 1RL  C11   C  C     0   0.269  -110.1153  29.9215  12.4363
 1RL  C12   C  CT    0   0.396  -110.6715  30.5201  13.7538
 1RL  C13   C  CH3   0  -0.682  -109.9440  29.9592  14.9556
 1RL  C14   C  CH3   0  -0.708  -114.7050  29.0201  13.4534
 1RL  C15   C  C     0   0.481  -112.9060  26.8479   6.1547
 1RL  C16   C  C     0  -0.067  -113.2733  25.9509   5.0095
 1RL  C17   C  C1    0  -0.248  -112.9019  26.2046   3.7500
 1RL  C18   C  C1    0  -0.265  -112.0181  27.2780   3.2995
 1RL  C19   C  C1    0  -0.163  -110.9242  27.6780   3.9439
 1RL  C20   C  CH1   0  -0.320  -110.0687  28.8568   3.5908
 1RL  C21   C  CH1   0   0.091  -110.5304  30.0159   4.4949
 1RL  C22   C  CH1   0  -0.320  -109.5726  31.2148   4.5651
 1RL  C23   C  CH1   0   0.065  -110.0126  32.2586   5.6102
 1RL  C24   C  CH1   0  -0.298  -110.2511  31.6614   7.0135
 1RL  C25   C  CH1   0   0.046  -110.8146  32.6887   8.0068
 1RL  C26   C  CH1   0  -0.300  -111.2455  32.0712   9.3437
 1RL  C27   C  CH1   0   0.026  -111.6033  33.1321  10.4004
 1RL  C28   C  C1    0  -0.316  -111.7262  32.4663  11.7425
 1RL  C29   C  C1    0   0.020  -110.7617  32.6160  12.6418
 1RL  C30   C  CH3   0  -0.700  -114.1498  24.7901   5.3820
 1RL  C31   C  CH3   0  -0.685  -108.5968  28.5018   3.7837
 1RL  C32   C  CH3   0  -0.655  -109.3470  31.8708   3.2053
 1RL  C33   C  CH3   0  -0.696  -108.9850  30.9827   7.5334
 1RL  C34   C  CH3   0  -0.679  -112.3954  31.0902   9.1096
 1RL  C36   C  CH3   0  -0.770  -108.7879  35.7809   8.2497
 1RL  N1    N  NH1   0  -0.714  -112.0737  26.2761   7.0662
 1RL  O01   O  O2    0  -0.449  -109.5515  27.0795   7.7650
 1RL  C01   C  CR6   0   0.429  -108.2645  27.2571   8.1397
 1RL  C02   C  CR6   0   0.076  -107.9989  27.7237   9.4314
 1RL  N3    N  N     0  -0.321  -109.0059  28.0470  10.2846
 1RL  O1    O  O     0  -0.486  -113.9969  26.5885   9.0003
 1RL  O2    O  OH1   0  -0.599  -114.8947  27.5343  11.1227
 1RL  O3    O  O2    0  -0.483  -112.0345  30.1004  13.7905
 1RL  O4    O  O     0  -0.353  -109.0394  30.2427  12.0039
 1RL  O5    O  O2    0  -0.465  -110.5929  31.9036  13.7978
 1RL  O6    O  O2    0  -0.491  -112.7755  33.7911   9.9925
 1RL  O7    O  O2    0  -0.463  -109.8103  33.6816   8.2892
 1RL  O8    O  O     0  -0.466  -110.6649  35.1955   6.8745
 1RL  O9    O  OH1   0  -0.696  -111.1754  32.9008   5.1201
 1RL  O10   O  OH1   0  -0.678  -111.8169  30.3925   4.0587
 1RL  O11   O  O     0  -0.434  -113.3577  27.9651   6.2985
 1RL  C03   C  CR16  0  -0.380  -107.2660  26.9616   7.2341
 1RL  C04   C  CR16  0  -0.229  -105.9569  27.1355   7.6543
 1RL  C05   C  CR16  0  -0.395  -105.6371  27.5806   8.9336
 1RL  C06   C  CR6   0   0.351  -106.6493  27.8748   9.8396
 1RL  O     O  O2    0  -0.429  -106.4660  28.2915  11.0804
 1RL  C07   C  CH2   0  -0.190  -105.1510  28.3589  11.6178
 1RL  C08   C  CH2   0  -0.309  -105.2297  28.6883  13.0933
 1RL  N     N  NT    0  -0.414  -105.7544  27.6099  13.9065
 1RL  C09   C  CH2   0  -0.282  -105.2014  27.6011  15.2516
 1RL  C38   C  CH3   0  -0.670  -105.4440  26.2921  15.9832
 1RL  C39   C  CH2   0  -0.311  -107.2147  27.5094  13.8955
 1RL  C     C  CH3   0  -0.642  -107.7256  26.1722  13.3839
 1RL  H131  H  HCH3  0   0.272  -110.3625  30.3622  15.8779
 1RL  H132  H  HCH3  0   0.252  -110.0303  28.8731  14.9826
 1RL  H133  H  HCH3  0   0.255  -108.8860  30.2124  14.9074
 1RL  H143  H  HCH3  0   0.256  -115.1549  28.0861  13.7915
 1RL  H141  H  HCH3  0   0.255  -114.4090  29.5833  14.3346
 1RL  H142  H  HCH3  0   0.256  -115.4834  29.5888  12.9426
 1RL  H171  H  H     0   0.248  -113.3059  25.5588   2.9746
 1RL  H181  H  H     0   0.241  -112.2861  27.7584   2.3625
 1RL  H191  H  H     0   0.230  -110.6235  27.1579   4.8516
 1RL  H201  H  HCH1  0   0.240  -110.2399  29.1405   2.5470
 1RL  H211  H  HCH1  0   0.193  -110.5871  29.5824   5.5080
 1RL  H221  H  HCH1  0   0.252  -108.6043  30.8424   4.9095
 1RL  H231  H  HCH1  0   0.222  -109.1865  32.9826   5.6761
 1RL  H241  H  HCH1  0   0.250  -111.0386  30.9092   6.9094
 1RL  H251  H  HCH1  0   0.256  -111.6941  33.1740   7.5779
 1RL  H261  H  HCH1  0   0.254  -110.4029  31.5240   9.7723
 1RL  H271  H  HCH1  0   0.227  -110.7735  33.8521  10.4702
 1RL  H281  H  H     0   0.274  -112.5577  31.7875  11.8919
 1RL  H291  H  H     0   0.259  -109.9752  33.3525  12.5083
 1RL  H302  H  HCH3  0   0.248  -115.0160  25.1185   5.9604
 1RL  H303  H  HCH3  0   0.250  -114.5094  24.2738   4.4932
 1RL  H301  H  HCH3  0   0.245  -113.6191  24.0618   5.9997
 1RL  H313  H  HCH3  0   0.241  -107.9306  29.2871   3.4289
 1RL  H312  H  HCH3  0   0.213  -108.3685  28.3218   4.8371
 1RL  H311  H  HCH3  0   0.246  -108.3469  27.5928   3.2355
 1RL  H323  H  HCH3  0   0.228  -108.6924  32.7393   3.2991
 1RL  H321  H  HCH3  0   0.231  -108.8645  31.1786   2.5141
 1RL  H322  H  HCH3  0   0.226  -110.2758  32.2024   2.7448
 1RL  H331  H  HCH3  0   0.241  -109.0908  30.6268   8.5579
 1RL  H333  H  HCH3  0   0.233  -108.7240  30.1115   6.9334
 1RL  H332  H  HCH3  0   0.243  -108.1271  31.6563   7.5134
 1RL  H341  H  HCH3  0   0.237  -112.8231  30.7401  10.0482
 1RL  H343  H  HCH3  0   0.244  -113.1990  31.5415   8.5267
 1RL  H342  H  HCH3  0   0.230  -112.0687  30.1996   8.5740
 1RL  H362  H  HCH3  0   0.267  -108.9446  36.7996   7.9075
 1RL  H361  H  HCH3  0   0.270  -108.7579  35.7616   9.3384
 1RL  H363  H  HCH3  0   0.281  -107.8147  35.4392   7.8935
 1RL  H373  H  HCH3  0   0.236  -113.9512  35.4058  10.3256
 1RL  H371  H  HCH3  0   0.211  -113.2804  34.6950  11.8038
 1RL  H372  H  HCH3  0   0.203  -112.2453  35.6590  10.7385
 1RL  H11   H  HNH1  0   0.411  -111.6733  25.3702   6.8720
 1RL  H21   H  HOH1  0   0.488  -114.8398  27.0410  10.2561
 1RL  H91   H  HOH1  0   0.461  -111.2798  33.7425   5.5836
 1RL  H101  H  HOH1  0   0.444  -112.0249  31.2528   4.4439
 1RL  H031  H  HCR6  0   0.283  -107.5022  26.5920   6.2460
 1RL  H041  H  HCR6  0   0.285  -105.1518  26.9103   6.9680
 1RL  H051  H  HCR6  0   0.299  -104.5968  27.6929   9.2024
 1RL  H072  H  HCH2  0   0.230  -104.6350  27.4031  11.4829
 1RL  H071  H  HCH2  0   0.235  -104.5781  29.1358  11.1004
 1RL  H081  H  HCH2  0   0.244  -104.1985  28.8828  13.3969
 1RL  H082  H  HCH2  0   0.210  -105.7737  29.6362  13.2297
 1RL  H092  H  HCH2  0   0.226  -104.1234  27.7615  15.1776
 1RL  H091  H  HCH2  0   0.186  -105.5970  28.4307  15.8618
 1RL  H382  H  HCH3  0   0.229  -104.9657  26.3191  16.9628
 1RL  H383  H  HCH3  0   0.225  -106.5054  26.1006  16.1437
 1RL  H381  H  HCH3  0   0.219  -105.0303  25.4514  15.4251
 1RL  H391  H  HCH2  0   0.258  -107.6376  28.3028  13.2781
 1RL  H392  H  HCH2  0   0.208  -107.6048  27.6854  14.9064
 1RL  HC2   H  HCH3  0   0.207  -108.8173  26.1587  13.3799
 1RL  HC1   H  HCH3  0   0.219  -107.3893  25.9915  12.3630
 1RL  HC3   H  HCH3  0   0.215  -107.3808  25.3435  14.0035
 1RL  C35   C  C     0   0.579  -109.8607  34.8783   7.7225
 1RL  C37   C  CH3   0  -0.400  -113.0687  34.9351  10.7566

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
 1RL  C31  C20   single    1.526  0.020  1.526
 1RL  C18  C19   double    1.331  0.020  1.331
 1RL  C18  C17   single    1.462  0.020  1.462
 1RL  C20  C19   single    1.499  0.020  1.499
 1RL  C20  C21   single    1.541  0.020  1.541
 1RL  C17  C16   double    1.337  0.020  1.337
 1RL  C32  C22   single    1.526  0.020  1.526
 1RL  O10  C21   single    1.410  0.020  1.410
 1RL  C21  C22   single    1.536  0.020  1.536
 1RL  C30  C16   single    1.501  0.020  1.501
 1RL  C16  C15   single    1.500  0.020  1.500
 1RL  C22  C23   single    1.541  0.020  1.541
 1RL  C23  O9    single    1.416  0.020  1.416
 1RL  C23  C24   single    1.544  0.020  1.544
 1RL  C15  O11   double    1.214  0.020  1.214
 1RL  C15  N1    single    1.360  0.020  1.360
 1RL  C33  C24   single    1.528  0.020  1.528
 1RL  N1   C2    single    1.397  0.020  1.397
 1RL  C24  C25   single    1.536  0.020  1.536
 1RL  O8   C35   double    1.211  0.020  1.211
 1RL  C36  C35   single    1.498  0.020  1.498
 1RL  C03  C04   aromatic  1.386  0.020  1.386
 1RL  C03  C01   aromatic  1.380  0.020  1.380
 1RL  C35  O7    single    1.325  0.020  1.325
 1RL  C04  C05   aromatic  1.392  0.020  1.392
 1RL  O01  C01   single    1.352  0.020  1.352
 1RL  O01  C3    single    1.337  0.020  1.337
 1RL  C25  O7    single    1.440  0.020  1.440
 1RL  C25  C26   single    1.534  0.020  1.534
 1RL  C01  C02   aromatic  1.399  0.020  1.399
 1RL  C2   C3    double    1.353  0.020  1.353
 1RL  C2   C1    single    1.447  0.020  1.447
 1RL  C3   C4    single    1.453  0.020  1.453
 1RL  O1   C1    double    1.238  0.020  1.238
 1RL  C05  C06   aromatic  1.390  0.020  1.390
 1RL  C34  C26   single    1.529  0.020  1.529
 1RL  C1   C9    single    1.464  0.020  1.464
 1RL  C26  C27   single    1.540  0.020  1.540
 1RL  C02  C06   aromatic  1.418  0.020  1.418
 1RL  C02  N3    single    1.359  0.020  1.359
 1RL  C06  O     single    1.322  0.020  1.322
 1RL  C4   N3    double    1.287  0.020  1.287
 1RL  C4   C10   single    1.456  0.020  1.456
 1RL  O6   C27   single    1.405  0.020  1.405
 1RL  O6   C37   single    1.407  0.020  1.407
 1RL  C27  C28   single    1.503  0.020  1.503
 1RL  C9   C10   aromatic  1.399  0.020  1.399
 1RL  C9   C8    aromatic  1.425  0.020  1.425
 1RL  O2   C8    single    1.317  0.020  1.317
 1RL  C10  C5    aromatic  1.402  0.020  1.402
 1RL  O    C07   single    1.422  0.020  1.422
 1RL  C8   C7    aromatic  1.397  0.020  1.397
 1RL  C07  C08   single    1.514  0.020  1.514
 1RL  C28  C29   double    1.327  0.020  1.327
 1RL  C5   C6    aromatic  1.403  0.020  1.403
 1RL  C5   C11   single    1.457  0.020  1.457
 1RL  C29  O5    single    1.368  0.020  1.368
 1RL  C7   C6    aromatic  1.381  0.020  1.381
 1RL  C7   C14   single    1.497  0.020  1.497
 1RL  O4   C11   double    1.203  0.020  1.203
 1RL  C6   O3    single    1.340  0.020  1.340
 1RL  C08  N     single    1.449  0.020  1.449
 1RL  C11  C12   single    1.550  0.020  1.550
 1RL  C    C39   single    1.520  0.020  1.520
 1RL  O5   C12   single    1.386  0.020  1.386
 1RL  N    C39   single    1.464  0.020  1.464
 1RL  N    C09   single    1.454  0.020  1.454
 1RL  C12  O3    single    1.427  0.020  1.427
 1RL  C12  C13   single    1.513  0.020  1.513
 1RL  C09  C38   single    1.519  0.020  1.519
 1RL  C13  H131  single    0.970  0.020  1.090
 1RL  C13  H132  single    0.970  0.020  1.090
 1RL  C13  H133  single    0.970  0.020  1.090
 1RL  C14  H143  single    0.970  0.020  1.090
 1RL  C14  H141  single    0.970  0.020  1.090
 1RL  C14  H142  single    0.970  0.020  1.090
 1RL  C17  H171  single    0.930  0.020  1.080
 1RL  C18  H181  single    0.930  0.020  1.080
 1RL  C19  H191  single    0.930  0.020  1.080
 1RL  C20  H201  single    0.970  0.020  1.090
 1RL  C21  H211  single    0.970  0.020  1.090
 1RL  C22  H221  single    0.970  0.020  1.090
 1RL  C23  H231  single    0.970  0.020  1.090
 1RL  C24  H241  single    0.970  0.020  1.090
 1RL  C25  H251  single    0.970  0.020  1.090
 1RL  C26  H261  single    0.970  0.020  1.090
 1RL  C27  H271  single    0.970  0.020  1.090
 1RL  C28  H281  single    0.930  0.020  1.080
 1RL  C29  H291  single    0.930  0.020  1.080
 1RL  C30  H302  single    0.970  0.020  1.090
 1RL  C30  H303  single    0.970  0.020  1.090
 1RL  C30  H301  single    0.970  0.020  1.090
 1RL  C31  H313  single    0.970  0.020  1.090
 1RL  C31  H312  single    0.970  0.020  1.090
 1RL  C31  H311  single    0.970  0.020  1.090
 1RL  C32  H323  single    0.970  0.020  1.090
 1RL  C32  H321  single    0.970  0.020  1.090
 1RL  C32  H322  single    0.970  0.020  1.090
 1RL  C33  H331  single    0.970  0.020  1.090
 1RL  C33  H333  single    0.970  0.020  1.090
 1RL  C33  H332  single    0.970  0.020  1.090
 1RL  C34  H341  single    0.970  0.020  1.090
 1RL  C34  H343  single    0.970  0.020  1.090
 1RL  C34  H342  single    0.970  0.020  1.090
 1RL  C36  H362  single    0.970  0.020  1.090
 1RL  C36  H361  single    0.970  0.020  1.090
 1RL  C36  H363  single    0.970  0.020  1.090
 1RL  C37  H373  single    0.970  0.020  1.090
 1RL  C37  H371  single    0.970  0.020  1.090
 1RL  C37  H372  single    0.970  0.020  1.090
 1RL  N1   H11   single    0.860  0.020  1.020
 1RL  O2   H21   single    0.850  0.020  0.980
 1RL  O9   H91   single    0.850  0.020  0.980
 1RL  O10  H101  single    0.850  0.020  0.980
 1RL  C03  H031  single    0.930  0.020  1.080
 1RL  C04  H041  single    0.930  0.020  1.080
 1RL  C05  H051  single    0.930  0.020  1.080
 1RL  C07  H072  single    0.970  0.020  1.090
 1RL  C07  H071  single    0.970  0.020  1.090
 1RL  C08  H081  single    0.970  0.020  1.090
 1RL  C08  H082  single    0.970  0.020  1.090
 1RL  C09  H092  single    0.970  0.020  1.090
 1RL  C09  H091  single    0.970  0.020  1.090
 1RL  C38  H382  single    0.970  0.020  1.090
 1RL  C38  H383  single    0.970  0.020  1.090
 1RL  C38  H381  single    0.970  0.020  1.090
 1RL  C39  H391  single    0.970  0.020  1.090
 1RL  C39  H392  single    0.970  0.020  1.090
 1RL  C    HC2   single    0.970  0.020  1.090
 1RL  C    HC1   single    0.970  0.020  1.090
 1RL  C    HC3   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
 1RL  O1    C1   C9    121.22  3.000
 1RL  C9    C1   C2    118.68  3.000
 1RL  O1    C1   C2    120.10  3.000
 1RL  N1    C2   C3    121.89  3.000
 1RL  C3    C2   C1    119.24  3.000
 1RL  N1    C2   C1    118.79  3.000
 1RL  O01   C3   C4    117.93  3.000
 1RL  C4    C3   C2    123.11  3.000
 1RL  O01   C3   C2    118.91  3.000
 1RL  N3    C4   C10   120.63  3.000
 1RL  C10   C4   C3    118.10  3.000
 1RL  N3    C4   C3    121.24  3.000
 1RL  C11   C5   C10   134.68  3.000
 1RL  C11   C5   C6    105.77  3.000
 1RL  C10   C5   C6    118.78  3.000
 1RL  O3    C6   C7    120.97  3.000
 1RL  O3    C6   C5    114.07  3.000
 1RL  C7    C6   C5    124.92  3.000
 1RL  C14   C7   C8    120.94  3.000
 1RL  C14   C7   C6    123.55  3.000
 1RL  C8    C7   C6    115.47  3.000
 1RL  O2    C8   C9    120.89  3.000
 1RL  O2    C8   C7    117.20  3.000
 1RL  C9    C8   C7    121.91  3.000
 1RL  C10   C9   C8    120.31  3.000
 1RL  C8    C9   C1    118.25  3.000
 1RL  C10   C9   C1    121.40  3.000
 1RL  C9    C10  C5    118.46  3.000
 1RL  C5    C10  C4    123.37  3.000
 1RL  C9    C10  C4    118.16  3.000
 1RL  O4    C11  C12   121.54  3.000
 1RL  C12   C11  C5    105.30  3.000
 1RL  O4    C11  C5    133.11  3.000
 1RL  O5    C12  O3    110.30  3.000
 1RL  O3    C12  C13   109.26  3.000
 1RL  O5    C12  C13   108.51  3.000
 1RL  C13   C12  C11   111.06  3.000
 1RL  O3    C12  C11   104.54  3.000
 1RL  O5    C12  C11   113.08  3.000
 1RL  H133  C13  H132  108.04  3.000
 1RL  H133  C13  H131  108.94  3.000
 1RL  H132  C13  H131  108.49  3.000
 1RL  H133  C13  C12   110.23  3.000
 1RL  H132  C13  C12   110.55  3.000
 1RL  H131  C13  C12   110.52  3.000
 1RL  H142  C14  H141  107.68  3.000
 1RL  H142  C14  H143  107.30  3.000
 1RL  H141  C14  H143  107.74  3.000
 1RL  H142  C14  C7    111.20  3.000
 1RL  H141  C14  C7    111.63  3.000
 1RL  H143  C14  C7    111.09  3.000
 1RL  O11   C15  N1    122.37  3.000
 1RL  N1    C15  C16   114.19  3.000
 1RL  O11   C15  C16   123.35  3.000
 1RL  C30   C16  C17   122.85  3.000
 1RL  C30   C16  C15   114.57  3.000
 1RL  C17   C16  C15   122.51  3.000
 1RL  H171  C17  C18   116.17  3.000
 1RL  H171  C17  C16   117.13  3.000
 1RL  C18   C17  C16   126.69  3.000
 1RL  H181  C18  C19   119.16  3.000
 1RL  H181  C18  C17   116.20  3.000
 1RL  C19   C18  C17   124.64  3.000
 1RL  H191  C19  C20   114.50  3.000
 1RL  H191  C19  C18   119.15  3.000
 1RL  C20   C19  C18   126.26  3.000
 1RL  H201  C20  C31   109.36  3.000
 1RL  H201  C20  C21   108.52  3.000
 1RL  C31   C20  C21   112.94  3.000
 1RL  H201  C20  C19   109.82  3.000
 1RL  C21   C20  C19   106.40  3.000
 1RL  C31   C20  C19   109.74  3.000
 1RL  H211  C21  O10   110.01  3.000
 1RL  H211  C21  C22   107.26  3.000
 1RL  O10   C21  C22   112.01  3.000
 1RL  H211  C21  C20   104.99  3.000
 1RL  C22   C21  C20   115.28  3.000
 1RL  O10   C21  C20   107.03  3.000
 1RL  H221  C22  C32   107.23  3.000
 1RL  H221  C22  C23   105.66  3.000
 1RL  C32   C22  C23   110.80  3.000
 1RL  H221  C22  C21   107.51  3.000
 1RL  C23   C22  C21   112.43  3.000
 1RL  C32   C22  C21   112.76  3.000
 1RL  H231  C23  O9    109.81  3.000
 1RL  H231  C23  C24   108.43  3.000
 1RL  O9    C23  C24   111.30  3.000
 1RL  H231  C23  C22   105.77  3.000
 1RL  C24   C23  C22   113.49  3.000
 1RL  O9    C23  C22   107.87  3.000
 1RL  H241  C24  C33   108.88  3.000
 1RL  H241  C24  C25   104.90  3.000
 1RL  C33   C24  C25   112.40  3.000
 1RL  H241  C24  C23   106.90  3.000
 1RL  C25   C24  C23   112.69  3.000
 1RL  C33   C24  C23   110.68  3.000
 1RL  H251  C25  O7    109.40  3.000
 1RL  H251  C25  C26   107.15  3.000
 1RL  O7    C25  C26   107.60  3.000
 1RL  H251  C25  C24   109.80  3.000
 1RL  C26   C25  C24   113.41  3.000
 1RL  O7    C25  C24   109.39  3.000
 1RL  H261  C26  C34   108.59  3.000
 1RL  H261  C26  C27   104.78  3.000
 1RL  C34   C26  C27   111.86  3.000
 1RL  H261  C26  C25   109.08  3.000
 1RL  C27   C26  C25   112.70  3.000
 1RL  C34   C26  C25   109.62  3.000
 1RL  H271  C27  O6    109.91  3.000
 1RL  H271  C27  C28   107.14  3.000
 1RL  O6    C27  C28   113.50  3.000
 1RL  H271  C27  C26   108.60  3.000
 1RL  C28   C27  C26   109.06  3.000
 1RL  O6    C27  C26   108.53  3.000
 1RL  H281  C28  C29   122.33  3.000
 1RL  H281  C28  C27   117.60  3.000
 1RL  C29   C28  C27   119.71  3.000
 1RL  H291  C29  O5    111.57  3.000
 1RL  H291  C29  C28   121.31  3.000
 1RL  O5    C29  C28   127.11  3.000
 1RL  H301  C30  H303  107.80  3.000
 1RL  H301  C30  H302  106.63  3.000
 1RL  H303  C30  H302  108.23  3.000
 1RL  H301  C30  C16   111.85  3.000
 1RL  H303  C30  C16   110.91  3.000
 1RL  H302  C30  C16   111.22  3.000
 1RL  H311  C31  H312  107.43  3.000
 1RL  H311  C31  H313  107.29  3.000
 1RL  H312  C31  H313  107.76  3.000
 1RL  H311  C31  C20   110.57  3.000
 1RL  H312  C31  C20   111.19  3.000
 1RL  H313  C31  C20   112.39  3.000
 1RL  H322  C32  H321  107.61  3.000
 1RL  H322  C32  H323  107.80  3.000
 1RL  H321  C32  H323  107.11  3.000
 1RL  H322  C32  C22   112.44  3.000
 1RL  H321  C32  C22   110.93  3.000
 1RL  H323  C32  C22   110.74  3.000
 1RL  H332  C33  H333  107.17  3.000
 1RL  H332  C33  H331  107.17  3.000
 1RL  H333  C33  H331  106.25  3.000
 1RL  H332  C33  C24   111.79  3.000
 1RL  H333  C33  C24   111.49  3.000
 1RL  H331  C33  C24   112.62  3.000
 1RL  H342  C34  H343  107.24  3.000
 1RL  H342  C34  H341  106.18  3.000
 1RL  H343  C34  H341  107.71  3.000
 1RL  H342  C34  C26   111.97  3.000
 1RL  H343  C34  C26   111.74  3.000
 1RL  H341  C34  C26   111.68  3.000
 1RL  H363  C36  H361  107.22  3.000
 1RL  H363  C36  H362  108.63  3.000
 1RL  H361  C36  H362  109.60  3.000
 1RL  H363  C36  C35   109.59  3.000
 1RL  H361  C36  C35   111.15  3.000
 1RL  H362  C36  C35   110.55  3.000
 1RL  H11   N1   C15   119.42  3.000
 1RL  H11   N1   C2    119.17  3.000
 1RL  C15   N1   C2    121.37  3.000
 1RL  C01   O01  C3    120.81  3.000
 1RL  C03   C01  C02   122.68  3.000
 1RL  C02   C01  O01   118.71  3.000
 1RL  C03   C01  O01   118.60  3.000
 1RL  C06   C02  N3    119.95  3.000
 1RL  N3    C02  C01   121.23  3.000
 1RL  C06   C02  C01   118.82  3.000
 1RL  C02   N3   C4    119.48  3.000
 1RL  H21   O2   C8    107.34  3.000
 1RL  C12   O3   C6    109.57  3.000
 1RL  C29   O5   C12   119.06  3.000
 1RL  C37   O6   C27   113.43  3.000
 1RL  C35   O7   C25   120.82  3.000
 1RL  H91   O9   C23   108.53  3.000
 1RL  H101  O10  C21   108.14  3.000
 1RL  H031  C03  C04   121.76  3.000
 1RL  H031  C03  C01   120.99  3.000
 1RL  C04   C03  C01   117.23  3.000
 1RL  H041  C04  C05   118.61  3.000
 1RL  H041  C04  C03   118.99  3.000
 1RL  C05   C04  C03   122.40  3.000
 1RL  H051  C05  C06   121.14  3.000
 1RL  H051  C05  C04   118.89  3.000
 1RL  C06   C05  C04   119.97  3.000
 1RL  O     C06  C05   125.29  3.000
 1RL  O     C06  C02   115.83  3.000
 1RL  C05   C06  C02   118.88  3.000
 1RL  C07   O    C06   119.86  3.000
 1RL  H071  C07  H072  108.34  3.000
 1RL  H071  C07  C08   109.47  3.000
 1RL  H072  C07  C08   109.55  3.000
 1RL  H071  C07  O     109.81  3.000
 1RL  H072  C07  O     110.37  3.000
 1RL  C08   C07  O     109.30  3.000
 1RL  H082  C08  H081  106.17  3.000
 1RL  H082  C08  N     113.09  3.000
 1RL  H081  C08  N     108.57  3.000
 1RL  H082  C08  C07   109.49  3.000
 1RL  H081  C08  C07   105.10  3.000
 1RL  N     C08  C07   113.82  3.000
 1RL  C39   N    C09   112.69  3.000
 1RL  C09   N    C08   112.70  3.000
 1RL  C39   N    C08   114.09  3.000
 1RL  H091  C09  H092  106.31  3.000
 1RL  H091  C09  C38   108.93  3.000
 1RL  H092  C09  C38   108.46  3.000
 1RL  H091  C09  N     111.76  3.000
 1RL  H092  C09  N     108.16  3.000
 1RL  C38   C09  N     112.95  3.000
 1RL  H381  C38  H383  108.01  3.000
 1RL  H381  C38  H382  108.21  3.000
 1RL  H383  C38  H382  107.40  3.000
 1RL  H381  C38  C09   110.93  3.000
 1RL  H383  C38  C09   112.19  3.000
 1RL  H382  C38  C09   109.95  3.000
 1RL  H392  C39  H391  105.48  3.000
 1RL  H392  C39  C     109.37  3.000
 1RL  H391  C39  C     108.61  3.000
 1RL  H392  C39  N     109.67  3.000
 1RL  H391  C39  N     109.94  3.000
 1RL  C     C39  N     113.46  3.000
 1RL  HC3   C    HC1   107.97  3.000
 1RL  HC3   C    HC2   107.99  3.000
 1RL  HC1   C    HC2   107.64  3.000
 1RL  HC3   C    C39   111.78  3.000
 1RL  HC1   C    C39   110.94  3.000
 1RL  HC2   C    C39   110.38  3.000
 1RL  O8    C35  O7    124.14  3.000
 1RL  O7    C35  C36   111.50  3.000
 1RL  O8    C35  C36   124.35  3.000
 1RL  H372  C37  H371  107.79  3.000
 1RL  H372  C37  H373  108.46  3.000
 1RL  H371  C37  H373  108.46  3.000
 1RL  H372  C37  O6    111.81  3.000
 1RL  H371  C37  O6    112.43  3.000
 1RL  H373  C37  O6    107.79  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
 1RL  CONST_01  C8    C9   C10  C5      0.00   0.0  0
 1RL  CONST_02  C8    C7   C6   C5      0.00   0.0  0
 1RL  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 1RL  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 1RL  CONST_05  C10   C9   C8   C7      0.00   0.0  0
 1RL  CONST_06  C10   C5   C6   C7      0.00   0.0  0
 1RL  CONST_07  C05   C04  C03  C01     0.00   0.0  0
 1RL  CONST_08  C05   C06  C02  C01     0.00   0.0  0
 1RL  CONST_09  C04   C03  C01  C02     0.00   0.0  0
 1RL  CONST_10  C04   C05  C06  C02     0.00   0.0  0
 1RL  CONST_11  C06   C05  C04  C03     0.00   0.0  0
 1RL  CONST_12  C06   C02  C01  C03     0.00   0.0  0
 1RL  CONST_13  C16   C15  N1   C2    180.00   0.0  0
 1RL  CONST_14  O2    C8   C9   C1      0.00   0.0  0
 1RL  CONST_15  C14   C7   C6   C5    180.00   0.0  0
 1RL  CONST_16  O2    C8   C7   C6    180.00   0.0  0
 1RL  CONST_17  C14   C7   C8   C9    180.00   0.0  0
 1RL  CONST_18  O2    C8   C9   C10   180.00   0.0  0
 1RL  CONST_19  O3    C6   C7   C14     0.00   0.0  0
 1RL  CONST_20  O     C06  C02  C01   180.00   0.0  0
 1RL  CONST_21  O     C06  C02  N3      0.00   0.0  0
 1RL  CONST_22  O     C06  C05  C04   180.00   0.0  0
 1RL  CONST_23  O11   C15  N1   C2      0.00   0.0  0
 1RL  CONST_24  H031  C03  C01  O01     0.00   0.0  0
 1RL  CONST_25  H041  C04  C03  C01   180.00   0.0  0
 1RL  CONST_26  H051  C05  C06  C02   180.00   0.0  0
 1RL  CONST_27  H11   N1   C15  C16     0.00   0.0  0
 1RL  Var_01    C18   C17  C16  C15     5.62   0.0  0
 1RL  Var_02    C20   C19  C18  C17  -173.57   0.0  0
 1RL  Var_03    O5    C29  C28  C27  -167.32   0.0  0
 1RL  Var_04    C15   N1   C2   C1     65.84  30.0  1
 1RL  Var_05    C03   C01  O01  C3    176.60  30.0  1
 1RL  Var_06    C01   C02  N3   C4      2.27  30.0  1
 1RL  Var_07    C12   C11  C5   C6      8.20  30.0  1
 1RL  Var_08    C28   C29  O5   C12    47.78  30.0  1
 1RL  Var_09    C19   C18  C17  C16    39.34  30.0  1
 1RL  Var_10    N1    C15  C16  C17  -114.63  30.0  1
 1RL  Var_11    C04   C03  C01  O01  -179.09  30.0  1
 1RL  Var_12    H181  C18  C19  C20     7.38   0.0  0
 1RL  Var_13    H281  C28  C29  O5      5.60   0.0  0
 1RL  Var_14    H143  C14  C7   C6   -125.19  30.0  2
 1RL  Var_15    H302  C30  C16  C15    50.41  30.0  3
 1RL  Var_16    O8    C35  O7   C25    -5.63  30.0  1
 1RL  Var_17    C08   C07  O    C06  -172.69  30.0  3
 1RL  Var_18    H373  C37  O6   C27   176.45  30.0  3
 1RL  Var_19    N     C08  C07  O      70.27  30.0  3
 1RL  Var_20    C39   N    C08  C07   -80.68  30.0  3
 1RL  Var_21    C     C39  N    C08   120.50  30.0  3
 1RL  Var_22    C38   C09  N    C08  -164.59  30.0  3
 1RL  Var_23    H362  C36  C35  O7   -170.30  30.0  3
 1RL  Var_24    HC2   C    C39  N    -178.96  30.0  3
 1RL  Var_25    H382  C38  C09  N     177.03  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
 1RL  chir_01  C12  O5   O3   C11  negativ
 1RL  chir_02  C20  C31  C19  C21  negativ
 1RL  chir_03  C21  O10  C20  C22  negativ
 1RL  chir_04  C22  C23  C21  C32  negativ
 1RL  chir_05  C23  O9   C22  C24  positiv
 1RL  chir_06  C24  C23  C33  C25  negativ
 1RL  chir_07  C25  O7   C24  C26  negativ
 1RL  chir_08  C26  C25  C34  C27  positiv
 1RL  chir_09  C27  O6   C28  C26  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
 1RL  plan-1  C15   0.020
 1RL  plan-1  C16   0.020
 1RL  plan-1  C17   0.020
 1RL  plan-1  C18   0.020
 1RL  plan-1  C30   0.020
 1RL  plan-1  H171  0.020
 1RL  plan-2  C36   0.020
 1RL  plan-2  O7    0.020
 1RL  plan-2  O8    0.020
 1RL  plan-2  C35   0.020
 1RL  plan-3  C27   0.020
 1RL  plan-3  C28   0.020
 1RL  plan-3  C29   0.020
 1RL  plan-3  O5    0.020
 1RL  plan-3  H281  0.020
 1RL  plan-3  H291  0.020
 1RL  plan-4  C1    0.020
 1RL  plan-4  C2    0.020
 1RL  plan-4  C3    0.020
 1RL  plan-4  C4    0.020
 1RL  plan-4  C5    0.020
 1RL  plan-4  C6    0.020
 1RL  plan-4  C7    0.020
 1RL  plan-4  C8    0.020
 1RL  plan-4  C9    0.020
 1RL  plan-4  C10   0.020
 1RL  plan-4  C11   0.020
 1RL  plan-4  C14   0.020
 1RL  plan-4  N1    0.020
 1RL  plan-4  O01   0.020
 1RL  plan-4  N3    0.020
 1RL  plan-4  O1    0.020
 1RL  plan-4  O2    0.020
 1RL  plan-4  O3    0.020
 1RL  plan-5  C2    0.020
 1RL  plan-5  C15   0.020
 1RL  plan-5  C16   0.020
 1RL  plan-5  N1    0.020
 1RL  plan-5  O11   0.020
 1RL  plan-5  H11   0.020
 1RL  plan-6  C5    0.020
 1RL  plan-6  C11   0.020
 1RL  plan-6  C12   0.020
 1RL  plan-6  O4    0.020
 1RL  plan-7  C17   0.020
 1RL  plan-7  C18   0.020
 1RL  plan-7  C19   0.020
 1RL  plan-7  C20   0.020
 1RL  plan-7  H181  0.020
 1RL  plan-7  H191  0.020

