# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 01:11:25 2020
#   Inital geometry file: a 274 line input string
#   Ligand name: (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=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]1C)C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=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
 RFP  RFP  '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate'  ligand  117  59  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RFP
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
 RFP  C1    C  C     0   0.323  48.5982   97.5253  24.7891
 RFP  C2    C  C     0   0.274  48.3630   96.5025  25.6855
 RFP  C3    C  C     0  -0.133  49.3963   95.5860  26.0006
 RFP  C4    C  C     0   0.232  50.6647   95.7657  25.4458
 RFP  C5    C  CR56  0  -0.159  52.1963   97.0587  23.9465
 RFP  C6    C  CR56  0   0.412  52.3447   98.0635  22.9948
 RFP  C7    C  CR6   0  -0.177  51.3540   98.9744  22.6575
 RFP  C8    C  CR6   0   0.391  50.1337   98.8042  23.2981
 RFP  C9    C  CR6   0  -0.224  49.8839   97.7441  24.2493
 RFP  C10   C  CR6   0   0.040  50.9330   96.8517  24.5856
 RFP  C11   C  CR5   0   0.304  53.4428   96.3838  23.9974
 RFP  C12   C  CR5   0   0.397  54.3518   97.0355  22.9455
 RFP  C13   C  CH3   0  -0.682  55.5964   97.6478  23.5422
 RFP  C14   C  CH3   0  -0.705  51.5491  100.0649  21.6488
 RFP  C15   C  C     0   0.480  46.2716   97.2143  26.7876
 RFP  C16   C  C     0  -0.074  44.9435   96.7070  27.2298
 RFP  C17   C  C1    0  -0.235  44.3184   95.6228  26.7269
 RFP  C18   C  C1    0  -0.294  44.7209   94.7089  25.6689
 RFP  C19   C  C1    0  -0.178  44.2150   93.4723  25.6019
 RFP  C20   C  CH1   0  -0.291  44.6821   92.3294  24.7482
 RFP  C21   C  CH1   0   0.072  45.6788   92.7318  23.6588
 RFP  C22   C  CH1   0  -0.310  46.3080   91.5273  22.9397
 RFP  C23   C  CH1   0   0.058  47.3711   91.9160  21.8964
 RFP  C24   C  CH1   0  -0.282  48.5097   92.8151  22.4207
 RFP  C25   C  CH1   0   0.059  49.5129   93.1327  21.2996
 RFP  C26   C  CH1   0  -0.308  50.4893   94.2788  21.6181
 RFP  C27   C  CH1   0   0.029  51.7299   94.2299  20.7061
 RFP  C28   C  C1    0  -0.276  52.6722   95.3671  20.9845
 RFP  C29   C  C1    0  -0.001  53.8386   95.1576  21.5786
 RFP  C30   C  CH3   0  -0.703  44.2985   97.5295  28.3069
 RFP  C31   C  CH3   0  -0.696  45.2656   91.2823  25.7072
 RFP  C32   C  CH3   0  -0.661  45.2700   90.6052  22.3018
 RFP  C33   C  CH3   0  -0.687  49.1815   92.2028  23.6479
 RFP  C34   C  CH3   0  -0.673  49.7312   95.5993  21.4979
 RFP  C36   C  CH3   0  -0.772  51.0343   90.1701  19.6981
 RFP  C39   C  CH2   0  -0.281  48.5724   90.9593  29.2241
 RFP  C40   C  CH2   0  -0.324  48.9989   92.2781  28.6078
 RFP  C41   C  CH2   0  -0.287  46.6760   93.0184  28.7959
 RFP  C42   C  CH2   0  -0.299  46.3267   91.6718  29.3943
 RFP  C43   C  C1    0  -0.041  49.2147   94.4294  26.8775
 RFP  N1    N  NH1   0  -0.797  47.0816   96.2840  26.1934
 RFP  N2    N  N     0  -0.253  48.0523   94.0150  27.2234
 RFP  N3    N  NT    0  -0.272  47.8687   92.9236  27.9708
 RFP  N4    N  NT    0  -0.414  47.4547   91.1334  30.1246
 RFP  O1    O  OH1   0  -0.680  47.5878   98.3381  24.3714
 RFP  O2    O  OH1   0  -0.594  49.1930   99.6689  22.9636
 RFP  O3    O  O     0  -0.483  53.5388   98.0718  22.3886
 RFP  O4    O  O     0  -0.470  53.8360   95.4498  24.6919
 RFP  O5    O  O2    0  -0.467  54.7312   96.1338  21.9585
 RFP  O6    O  O2    0  -0.491  51.2843   94.2393  19.3701
 RFP  O7    O  O2    0  -0.466  50.2652   91.9454  21.0043
 RFP  O8    O  O     0  -0.461  49.1017   91.4819  19.1440
 RFP  O9    O  OH1   0  -0.690  46.7057   92.5233  20.8020
 RFP  O10   O  OH1   0  -0.691  45.0070   93.6019  22.7715
 RFP  O11   O  O     0  -0.447  46.6051   98.3717  26.9692
 RFP  O12   O  OH1   0  -0.663  51.5783   94.8371  25.7444
 RFP  H131  H  HCH3  0   0.269  56.1906   98.1314  22.7669
 RFP  H132  H  HCH3  0   0.256  55.3362   98.3921  24.2936
 RFP  H133  H  HCH3  0   0.258  56.2015   96.8779  24.0179
 RFP  H141  H  HCH3  0   0.253  50.8381   99.9778  20.8262
 RFP  H142  H  HCH3  0   0.254  51.4064  101.0489  22.0971
 RFP  H143  H  HCH3  0   0.253  52.5492  100.0413  21.2231
 RFP  H17C  H  H     0   0.255  43.3714   95.3664  27.1952
 RFP  H18C  H  H     0   0.265  45.4714   95.0259  24.9582
 RFP  H19C  H  H     0   0.250  43.4437   93.2014  26.3209
 RFP  H20C  H  HCH1  0   0.249  43.7995   91.8893  24.2681
 RFP  H211  H  HCH1  0   0.185  46.5009   93.2657  24.1654
 RFP  H22C  H  HCH1  0   0.255  46.8471   90.9474  23.6932
 RFP  H23C  H  HCH1  0   0.227  47.8121   90.9609  21.5769
 RFP  H24C  H  HCH1  0   0.234  48.0716   93.7764  22.7108
 RFP  H25C  H  HCH1  0   0.247  48.9709   93.4387  20.4045
 RFP  H26C  H  HCH1  0   0.249  50.8691   94.1864  22.6413
 RFP  H27C  H  HCH1  0   0.231  52.2679   93.2939  20.9172
 RFP  H28C  H  H     0   0.273  52.3548   96.3649  20.7033
 RFP  H29C  H  H     0   0.259  54.1881   94.1553  21.8098
 RFP  H301  H  HCH3  0   0.241  43.3593   97.0812  28.6256
 RFP  H302  H  HCH3  0   0.241  44.9420   97.6257  29.1831
 RFP  H303  H  HCH3  0   0.244  44.0828   98.5409  27.9589
 RFP  H311  H  HCH3  0   0.241  45.4183   90.3201  25.2211
 RFP  H312  H  HCH3  0   0.237  46.2201   91.6153  26.1210
 RFP  H313  H  HCH3  0   0.242  44.5906   91.1124  26.5467
 RFP  H321  H  HCH3  0   0.230  45.7583   89.8307  21.7078
 RFP  H322  H  HCH3  0   0.231  44.6693   90.0941  23.0542
 RFP  H323  H  HCH3  0   0.228  44.5874   91.1419  21.6444
 RFP  H331  H  HCH3  0   0.245  50.0636   92.7637  23.9554
 RFP  H332  H  HCH3  0   0.236  48.5077   92.1996  24.5042
 RFP  H333  H  HCH3  0   0.233  49.4925   91.1724  23.4703
 RFP  H341  H  HCH3  0   0.237  50.3794   96.4524  21.6858
 RFP  H342  H  HCH3  0   0.239  49.3023   95.7249  20.5028
 RFP  H343  H  HCH3  0   0.237  48.9189   95.6629  22.2210
 RFP  H361  H  HCH3  0   0.264  50.8447   89.6330  18.7737
 RFP  H362  H  HCH3  0   0.270  52.0441   90.5809  19.6732
 RFP  H363  H  HCH3  0   0.277  50.9937   89.4686  20.5319
 RFP  H371  H  HCH3  0   0.237  51.8074   93.8398  17.4567
 RFP  H372  H  HCH3  0   0.214  53.0870   94.6330  18.3922
 RFP  H373  H  HCH3  0   0.201  52.7286   92.9209  18.6610
 RFP  H381  H  HCH3  0   0.235  46.2976   90.0707  31.4986
 RFP  H382  H  HCH3  0   0.194  46.8109   89.0981  30.1107
 RFP  H383  H  HCH3  0   0.235  47.9742   89.5406  31.3706
 RFP  H392  H  HCH2  0   0.248  49.4225   90.5493  29.7733
 RFP  H401  H  HCH2  0   0.231  49.4493   92.9339  29.3670
 RFP  H402  H  HCH2  0   0.257  49.7659   92.0634  27.8619
 RFP  H411  H  HCH2  0   0.258  45.8566   93.3774  28.1718
 RFP  H412  H  HCH2  0   0.228  46.8257   93.7483  29.6032
 RFP  H421  H  HCH2  0   0.246  45.4829   91.8032  30.0751
 RFP  H422  H  HCH2  0   0.205  45.9972   90.9861  28.5953
 RFP  HC43  H  H     0   0.259  50.1237   93.9366  27.2002
 RFP  HN1   H  HNH1  0   0.442  46.9359   95.3185  26.4880
 RFP  HO1   H  HOH1  0   0.489  46.7705   97.8454  24.2214
 RFP  HO2   H  HOH1  0   0.498  48.3424   99.4175  23.3801
 RFP  HO9   H  HOH1  0   0.458  47.2331   92.3941  20.0054
 RFP  H10O  H  HOH1  0   0.446  45.4998   93.6323  21.9424
 RFP  H12O  H  HOH1  0   0.487  52.4930   95.0356  25.4151
 RFP  C35   C  C     0   0.576  50.0249   91.2611  19.8923
 RFP  C37   C  CH3   0  -0.402  52.2784   93.8958  18.4371
 RFP  H391  H  HCH2  0   0.201  48.3374   90.2446  28.4160
 RFP  C38   C  CH3   0  -0.518  47.1173   89.9007  30.7995

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
 RFP  C1   C2    aromatic  1.380  0.020  1.380
 RFP  C1   C9    aromatic  1.411  0.020  1.411
 RFP  C1   O1    single    1.362  0.020  1.362
 RFP  C2   C3    aromatic  1.417  0.020  1.417
 RFP  C2   N1    single    1.396  0.020  1.396
 RFP  C3   C4    aromatic  1.396  0.020  1.396
 RFP  C3   C43   single    1.463  0.020  1.463
 RFP  C4   C10   aromatic  1.411  0.020  1.411
 RFP  C4   O12   single    1.336  0.020  1.336
 RFP  C5   C6    aromatic  1.392  0.020  1.392
 RFP  C5   C10   aromatic  1.431  0.020  1.431
 RFP  C5   C11   single    1.418  0.020  1.418
 RFP  C6   C7    aromatic  1.387  0.020  1.387
 RFP  C6   O3    single    1.339  0.020  1.339
 RFP  C7   C8    aromatic  1.389  0.020  1.389
 RFP  C7   C14   single    1.498  0.020  1.498
 RFP  C8   C9    aromatic  1.446  0.020  1.446
 RFP  C8   O2    single    1.321  0.020  1.321
 RFP  C9   C10   aromatic  1.418  0.020  1.418
 RFP  C11  C12   single    1.535  0.020  1.535
 RFP  C11  O4    double    1.229  0.020  1.229
 RFP  C12  C13   single    1.510  0.020  1.510
 RFP  C12  O3    single    1.430  0.020  1.430
 RFP  C12  O5    single    1.390  0.020  1.390
 RFP  C13  H131  single    0.970  0.020  1.090
 RFP  C13  H132  single    0.970  0.020  1.090
 RFP  C13  H133  single    0.970  0.020  1.090
 RFP  C14  H141  single    0.970  0.020  1.090
 RFP  C14  H142  single    0.970  0.020  1.090
 RFP  C14  H143  single    0.970  0.020  1.090
 RFP  C15  C16   single    1.489  0.020  1.489
 RFP  C15  N1    single    1.369  0.020  1.369
 RFP  C15  O11   double    1.218  0.020  1.218
 RFP  C16  C17   double    1.349  0.020  1.349
 RFP  C16  C30   single    1.501  0.020  1.501
 RFP  C17  C18   single    1.455  0.020  1.455
 RFP  C17  H17C  single    0.930  0.020  1.080
 RFP  C18  C19   double    1.338  0.020  1.338
 RFP  C18  H18C  single    0.930  0.020  1.080
 RFP  C19  C20   single    1.501  0.020  1.501
 RFP  C19  H19C  single    0.930  0.020  1.080
 RFP  C20  C21   single    1.530  0.020  1.530
 RFP  C20  C31   single    1.535  0.020  1.535
 RFP  C20  H20C  single    0.970  0.020  1.090
 RFP  C21  C22   single    1.537  0.020  1.537
 RFP  C21  O10   single    1.413  0.020  1.413
 RFP  C21  H211  single    0.970  0.020  1.090
 RFP  C22  C23   single    1.539  0.020  1.539
 RFP  C22  C32   single    1.528  0.020  1.528
 RFP  C22  H22C  single    0.970  0.020  1.090
 RFP  C23  C24   single    1.543  0.020  1.543
 RFP  C23  O9    single    1.417  0.020  1.417
 RFP  C23  H23C  single    0.970  0.020  1.090
 RFP  C24  C25   single    1.538  0.020  1.538
 RFP  C24  C33   single    1.527  0.020  1.527
 RFP  C24  H24C  single    0.970  0.020  1.090
 RFP  C25  C26   single    1.539  0.020  1.539
 RFP  C25  O7    single    1.436  0.020  1.436
 RFP  C25  H25C  single    0.970  0.020  1.090
 RFP  C26  C27   single    1.540  0.020  1.540
 RFP  C26  C34   single    1.527  0.020  1.527
 RFP  C26  H26C  single    0.970  0.020  1.090
 RFP  C27  C28   single    1.503  0.020  1.503
 RFP  C27  O6    single    1.408  0.020  1.408
 RFP  C27  H27C  single    0.970  0.020  1.090
 RFP  C28  C29   double    1.326  0.020  1.326
 RFP  C28  H28C  single    0.930  0.020  1.080
 RFP  C29  O5    single    1.376  0.020  1.376
 RFP  C29  H29C  single    0.930  0.020  1.080
 RFP  C30  H301  single    0.970  0.020  1.090
 RFP  C30  H302  single    0.970  0.020  1.090
 RFP  C30  H303  single    0.970  0.020  1.090
 RFP  C31  H311  single    0.970  0.020  1.090
 RFP  C31  H312  single    0.970  0.020  1.090
 RFP  C31  H313  single    0.970  0.020  1.090
 RFP  C32  H321  single    0.970  0.020  1.090
 RFP  C32  H322  single    0.970  0.020  1.090
 RFP  C32  H323  single    0.970  0.020  1.090
 RFP  C33  H331  single    0.970  0.020  1.090
 RFP  C33  H332  single    0.970  0.020  1.090
 RFP  C33  H333  single    0.970  0.020  1.090
 RFP  C34  H341  single    0.970  0.020  1.090
 RFP  C34  H342  single    0.970  0.020  1.090
 RFP  C34  H343  single    0.970  0.020  1.090
 RFP  C35  C36   single    1.499  0.020  1.499
 RFP  C35  O7    single    1.328  0.020  1.328
 RFP  C35  O8    double    1.209  0.020  1.209
 RFP  C36  H361  single    0.970  0.020  1.090
 RFP  C36  H362  single    0.970  0.020  1.090
 RFP  C36  H363  single    0.970  0.020  1.090
 RFP  C37  O6    single    1.406  0.020  1.406
 RFP  C37  H371  single    0.970  0.020  1.090
 RFP  C37  H372  single    0.970  0.020  1.090
 RFP  C37  H373  single    0.970  0.020  1.090
 RFP  C38  N4    single    1.445  0.020  1.445
 RFP  C38  H381  single    0.970  0.020  1.090
 RFP  C38  H382  single    0.970  0.020  1.090
 RFP  C38  H383  single    0.970  0.020  1.090
 RFP  C39  C40   single    1.517  0.020  1.517
 RFP  C39  N4    single    1.446  0.020  1.446
 RFP  C39  H391  single    0.970  0.020  1.090
 RFP  C39  H392  single    0.970  0.020  1.090
 RFP  C40  N3    single    1.449  0.020  1.449
 RFP  C40  H401  single    0.970  0.020  1.090
 RFP  C40  H402  single    0.970  0.020  1.090
 RFP  C41  C42   single    1.514  0.020  1.514
 RFP  C41  N3    single    1.453  0.020  1.453
 RFP  C41  H411  single    0.970  0.020  1.090
 RFP  C41  H412  single    0.970  0.020  1.090
 RFP  C42  N4    single    1.448  0.020  1.448
 RFP  C42  H421  single    0.970  0.020  1.090
 RFP  C42  H422  single    0.970  0.020  1.090
 RFP  C43  N2    double    1.282  0.020  1.282
 RFP  C43  HC43  single    0.930  0.020  1.080
 RFP  N1   HN1   single    0.890  0.020  1.040
 RFP  N2   N3    single    1.335  0.020  1.335
 RFP  O1   HO1   single    0.850  0.020  0.980
 RFP  O2   HO2   single    0.850  0.020  0.980
 RFP  O9   HO9   single    0.850  0.020  0.980
 RFP  O10  H10O  single    0.850  0.020  0.980
 RFP  O12  H12O  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 RFP  O1    C1   C9    117.77  3.000
 RFP  O1    C1   C2    120.99  3.000
 RFP  C9    C1   C2    121.23  3.000
 RFP  N1    C2   C3    119.17  3.000
 RFP  N1    C2   C1    120.59  3.000
 RFP  C3    C2   C1    119.97  3.000
 RFP  C43   C3   C4    116.92  3.000
 RFP  C43   C3   C2    123.67  3.000
 RFP  C4    C3   C2    119.41  3.000
 RFP  O12   C4   C10   122.75  3.000
 RFP  O12   C4   C3    116.28  3.000
 RFP  C10   C4   C3    120.94  3.000
 RFP  C11   C5   C10   133.71  3.000
 RFP  C11   C5   C6    105.92  3.000
 RFP  C10   C5   C6    120.26  3.000
 RFP  O3    C6   C7    121.50  3.000
 RFP  O3    C6   C5    114.15  3.000
 RFP  C7    C6   C5    124.34  3.000
 RFP  C14   C7   C8    120.94  3.000
 RFP  C14   C7   C6    123.27  3.000
 RFP  C8    C7   C6    115.77  3.000
 RFP  O2    C8   C9    121.57  3.000
 RFP  O2    C8   C7    115.39  3.000
 RFP  C9    C8   C7    123.03  3.000
 RFP  C10   C9   C8    119.31  3.000
 RFP  C10   C9   C1    119.06  3.000
 RFP  C8    C9   C1    121.51  3.000
 RFP  C9    C10  C5    117.15  3.000
 RFP  C9    C10  C4    119.23  3.000
 RFP  C5    C10  C4    123.47  3.000
 RFP  O4    C11  C12   121.37  3.000
 RFP  O4    C11  C5    131.55  3.000
 RFP  C12   C11  C5    107.08  3.000
 RFP  O5    C12  O3    110.42  3.000
 RFP  O5    C12  C13   108.58  3.000
 RFP  O3    C12  C13   109.19  3.000
 RFP  O5    C12  C11   111.89  3.000
 RFP  O3    C12  C11   103.76  3.000
 RFP  C13   C12  C11   112.92  3.000
 RFP  H133  C13  H132  108.33  3.000
 RFP  H133  C13  H131  108.76  3.000
 RFP  H132  C13  H131  108.53  3.000
 RFP  H133  C13  C12   110.12  3.000
 RFP  H132  C13  C12   110.66  3.000
 RFP  H131  C13  C12   110.38  3.000
 RFP  H143  C14  H142  107.51  3.000
 RFP  H143  C14  H141  107.61  3.000
 RFP  H142  C14  H141  107.26  3.000
 RFP  H143  C14  C7    111.57  3.000
 RFP  H142  C14  C7    111.28  3.000
 RFP  H141  C14  C7    111.40  3.000
 RFP  O11   C15  N1    123.25  3.000
 RFP  O11   C15  C16   121.58  3.000
 RFP  N1    C15  C16   115.15  3.000
 RFP  C30   C16  C17   120.59  3.000
 RFP  C30   C16  C15   114.19  3.000
 RFP  C17   C16  C15   125.21  3.000
 RFP  H17C  C17  C18   113.96  3.000
 RFP  H17C  C17  C16   115.64  3.000
 RFP  C18   C17  C16   130.38  3.000
 RFP  H18C  C18  C19   120.05  3.000
 RFP  H18C  C18  C17   119.07  3.000
 RFP  C19   C18  C17   120.83  3.000
 RFP  H19C  C19  C20   113.99  3.000
 RFP  H19C  C19  C18   117.71  3.000
 RFP  C20   C19  C18   127.92  3.000
 RFP  H20C  C20  C31   107.80  3.000
 RFP  H20C  C20  C21   108.54  3.000
 RFP  C31   C20  C21   112.12  3.000
 RFP  H20C  C20  C19   107.70  3.000
 RFP  C31   C20  C19   106.40  3.000
 RFP  C21   C20  C19   114.03  3.000
 RFP  H211  C21  O10   110.15  3.000
 RFP  H211  C21  C22   106.79  3.000
 RFP  O10   C21  C22   112.54  3.000
 RFP  H211  C21  C20   106.60  3.000
 RFP  O10   C21  C20   107.42  3.000
 RFP  C22   C21  C20   113.17  3.000
 RFP  H22C  C22  C32   107.62  3.000
 RFP  H22C  C22  C23   105.10  3.000
 RFP  C32   C22  C23   109.79  3.000
 RFP  H22C  C22  C21   107.16  3.000
 RFP  C32   C22  C21   112.95  3.000
 RFP  C23   C22  C21   113.70  3.000
 RFP  H23C  C23  O9    109.64  3.000
 RFP  H23C  C23  C24   108.00  3.000
 RFP  O9    C23  C24   111.05  3.000
 RFP  H23C  C23  C22   104.76  3.000
 RFP  O9    C23  C22   107.89  3.000
 RFP  C24   C23  C22   115.24  3.000
 RFP  H24C  C24  C33   108.36  3.000
 RFP  H24C  C24  C25   105.83  3.000
 RFP  C33   C24  C25   112.44  3.000
 RFP  H24C  C24  C23   107.83  3.000
 RFP  C33   C24  C23   111.35  3.000
 RFP  C25   C24  C23   110.74  3.000
 RFP  H25C  C25  O7    108.88  3.000
 RFP  H25C  C25  C26   106.04  3.000
 RFP  O7    C25  C26   109.02  3.000
 RFP  H25C  C25  C24   109.40  3.000
 RFP  O7    C25  C24   108.72  3.000
 RFP  C26   C25  C24   114.64  3.000
 RFP  H26C  C26  C34   108.57  3.000
 RFP  H26C  C26  C27   105.73  3.000
 RFP  C34   C26  C27   112.37  3.000
 RFP  H26C  C26  C25   110.52  3.000
 RFP  C34   C26  C25   108.22  3.000
 RFP  C27   C26  C25   111.40  3.000
 RFP  H27C  C27  O6    110.02  3.000
 RFP  H27C  C27  C28   107.55  3.000
 RFP  O6    C27  C28   111.66  3.000
 RFP  H27C  C27  C26   107.89  3.000
 RFP  O6    C27  C26   107.85  3.000
 RFP  C28   C27  C26   111.80  3.000
 RFP  H28C  C28  C29   121.28  3.000
 RFP  H28C  C28  C27   117.69  3.000
 RFP  C29   C28  C27   121.01  3.000
 RFP  H29C  C29  O5    112.78  3.000
 RFP  H29C  C29  C28   121.61  3.000
 RFP  O5    C29  C28   125.61  3.000
 RFP  H303  C30  H302  106.91  3.000
 RFP  H303  C30  H301  107.74  3.000
 RFP  H302  C30  H301  108.06  3.000
 RFP  H303  C30  C16   111.35  3.000
 RFP  H302  C30  C16   111.78  3.000
 RFP  H301  C30  C16   110.80  3.000
 RFP  H313  C31  H312  107.26  3.000
 RFP  H313  C31  H311  107.02  3.000
 RFP  H312  C31  H311  108.42  3.000
 RFP  H313  C31  C20   110.61  3.000
 RFP  H312  C31  C20   111.15  3.000
 RFP  H311  C31  C20   112.16  3.000
 RFP  H323  C32  H322  107.60  3.000
 RFP  H323  C32  H321  107.55  3.000
 RFP  H322  C32  H321  106.83  3.000
 RFP  H323  C32  C22   112.36  3.000
 RFP  H322  C32  C22   111.66  3.000
 RFP  H321  C32  C22   110.58  3.000
 RFP  H333  C33  H332  107.55  3.000
 RFP  H333  C33  H331  107.54  3.000
 RFP  H332  C33  H331  106.27  3.000
 RFP  H333  C33  C24   111.93  3.000
 RFP  H332  C33  C24   111.14  3.000
 RFP  H331  C33  C24   112.12  3.000
 RFP  H343  C34  H342  107.80  3.000
 RFP  H343  C34  H341  106.49  3.000
 RFP  H342  C34  H341  107.55  3.000
 RFP  H343  C34  C26   111.61  3.000
 RFP  H342  C34  C26   111.50  3.000
 RFP  H341  C34  C26   111.63  3.000
 RFP  H363  C36  H362  107.12  3.000
 RFP  H363  C36  H361  109.04  3.000
 RFP  H362  C36  H361  109.18  3.000
 RFP  H363  C36  C35   110.13  3.000
 RFP  H362  C36  C35   110.63  3.000
 RFP  H361  C36  C35   110.66  3.000
 RFP  H392  C39  H391  106.91  3.000
 RFP  H392  C39  N4    109.49  3.000
 RFP  H391  C39  N4    111.67  3.000
 RFP  H392  C39  C40   108.18  3.000
 RFP  H391  C39  C40   108.98  3.000
 RFP  N4    C39  C40   111.45  3.000
 RFP  H402  C40  H401  107.54  3.000
 RFP  H402  C40  N3    109.59  3.000
 RFP  H401  C40  N3    110.93  3.000
 RFP  H402  C40  C39   107.72  3.000
 RFP  H401  C40  C39   110.68  3.000
 RFP  N3    C40  C39   110.28  3.000
 RFP  H412  C41  H411  107.71  3.000
 RFP  H412  C41  N3    110.41  3.000
 RFP  H411  C41  N3    108.25  3.000
 RFP  H412  C41  C42   109.38  3.000
 RFP  H411  C41  C42   110.21  3.000
 RFP  N3    C41  C42   110.83  3.000
 RFP  H422  C42  H421  107.19  3.000
 RFP  H422  C42  N4    111.53  3.000
 RFP  H421  C42  N4    109.41  3.000
 RFP  H422  C42  C41   109.59  3.000
 RFP  H421  C42  C41   108.52  3.000
 RFP  N4    C42  C41   110.51  3.000
 RFP  HC43  C43  N2    122.26  3.000
 RFP  HC43  C43  C3    115.73  3.000
 RFP  N2    C43  C3    122.01  3.000
 RFP  HN1   N1   C15   115.68  3.000
 RFP  HN1   N1   C2    112.61  3.000
 RFP  C15   N1   C2    126.50  3.000
 RFP  N3    N2   C43   122.68  3.000
 RFP  N2    N3   C41   112.16  3.000
 RFP  N2    N3   C40   120.19  3.000
 RFP  C41   N3   C40   114.81  3.000
 RFP  C42   N4   C39   109.45  3.000
 RFP  C42   N4   C38   111.77  3.000
 RFP  C39   N4   C38   111.62  3.000
 RFP  HO1   O1   C1    111.77  3.000
 RFP  HO2   O2   C8    110.03  3.000
 RFP  C12   O3   C6    109.03  3.000
 RFP  C29   O5   C12   118.64  3.000
 RFP  C37   O6   C27   113.84  3.000
 RFP  C35   O7   C25   120.23  3.000
 RFP  HO9   O9   C23   108.89  3.000
 RFP  H10O  O10  C21   108.43  3.000
 RFP  H12O  O12  C4    114.64  3.000
 RFP  O8    C35  O7    124.24  3.000
 RFP  O8    C35  C36   124.55  3.000
 RFP  O7    C35  C36   111.21  3.000
 RFP  H373  C37  H372  107.68  3.000
 RFP  H373  C37  H371  108.40  3.000
 RFP  H372  C37  H371  108.48  3.000
 RFP  H373  C37  O6    111.83  3.000
 RFP  H372  C37  O6    112.63  3.000
 RFP  H371  C37  O6    107.70  3.000
 RFP  H383  C38  H382  107.79  3.000
 RFP  H383  C38  H381  107.83  3.000
 RFP  H382  C38  H381  107.79  3.000
 RFP  H383  C38  N4    110.04  3.000
 RFP  H382  C38  N4    113.24  3.000
 RFP  H381  C38  N4    109.98  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
 RFP  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 RFP  CONST_02  C7    C8   C9   C1    180.00   0.0  0
 RFP  CONST_03  C4    C10  C9   C1      0.00   0.0  0
 RFP  CONST_04  C5    C10  C9   C1    180.00   0.0  0
 RFP  CONST_05  C8    C9   C1   C2    180.00   0.0  0
 RFP  CONST_06  C10   C9   C1   C2      0.00   0.0  0
 RFP  CONST_07  C10   C4   C3   C2      0.00   0.0  0
 RFP  CONST_08  C9    C1   C2   C3      0.00   0.0  0
 RFP  CONST_09  C5    C10  C4   C3    180.00   0.0  0
 RFP  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 RFP  CONST_11  C6    C5   C10  C4    180.00   0.0  0
 RFP  CONST_12  C8    C9   C10  C4    180.00   0.0  0
 RFP  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 RFP  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 RFP  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 RFP  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 RFP  CONST_17  C10   C5   C6   C7      0.00   0.0  0
 RFP  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 RFP  CONST_19  C16   C15  N1   C2    180.00   0.0  0
 RFP  CONST_22  C43   C3   C2   C1    180.00   0.0  0
 RFP  CONST_23  O2    C8   C9   C1      0.00   0.0  0
 RFP  CONST_24  O12   C4   C3   C2    180.00   0.0  0
 RFP  CONST_25  O1    C1   C2   C3    180.00   0.0  0
 RFP  CONST_26  C14   C7   C6   C5    180.00   0.0  0
 RFP  CONST_27  O12   C4   C10  C5      0.00   0.0  0
 RFP  CONST_28  O2    C8   C7   C6    180.00   0.0  0
 RFP  CONST_29  O1    C1   C9   C8      0.00   0.0  0
 RFP  CONST_30  C14   C7   C8   C9    180.00   0.0  0
 RFP  CONST_31  O12   C4   C10  C9    180.00   0.0  0
 RFP  CONST_32  C43   C3   C4   C10   180.00   0.0  0
 RFP  CONST_33  O1    C1   C9   C10   180.00   0.0  0
 RFP  CONST_34  O2    C8   C9   C10   180.00   0.0  0
 RFP  CONST_35  O3    C6   C7   C14     0.00   0.0  0
 RFP  CONST_36  N1    C2   C3   C43     0.00   0.0  0
 RFP  CONST_37  O1    C1   C2   N1      0.00   0.0  0
 RFP  CONST_38  O11   C15  N1   C2      0.00   0.0  0
 RFP  Var_01    C18   C17  C16  C15    -0.93   0.0  0
 RFP  Var_02    C20   C19  C18  C17  -168.17   0.0  0
 RFP  Var_03    O5    C29  C28  C27  -175.39   0.0  0
 RFP  Var_04    C12   C11  C5   C6     -2.20  30.0  1
 RFP  Var_05    C28   C29  O5   C12    64.83  30.0  1
 RFP  Var_06    C19   C18  C17  C16   157.66  30.0  1
 RFP  Var_07    N1    C15  C16  C17   -23.36  30.0  1
 RFP  Var_08    C41   N3   C40  C39    49.76  30.0  1
 RFP  Var_09    C41   C42  N4   C39   -60.57  30.0  1
 RFP  Var_10    C42   N4   C39  C40    60.59  30.0  1
 RFP  Var_11    C42   C41  N3   C40   -50.55  30.0  1
 RFP  Var_12    N4    C39  C40  N3    -54.29  30.0  1
 RFP  Var_13    N4    C42  C41  N3     55.02  30.0  1
 RFP  Var_14    H18C  C18  C19  C20     9.06   0.0  0
 RFP  Var_15    H28C  C28  C29  O5      3.18   0.0  0
 RFP  Var_16    N2    C43  C3   C2     13.54  30.0  2
 RFP  Var_17    H141  C14  C7   C6    120.59  30.0  2
 RFP  Var_18    H301  C30  C16  C15  -176.93  30.0  3
 RFP  Var_19    H381  C38  N4   C39   177.85  30.0  3
 RFP  Var_20    C36   C35  O7   C25   172.66  30.0  1
 RFP  Var_21    H371  C37  O6   C27   174.60  30.0  3
 RFP  Var_22    H361  C36  C35  O7   -178.54  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
 RFP  chir_01  C12  C11  O3   O5   positiv
 RFP  chir_02  C20  C19  C21  C31  negativ
 RFP  chir_03  C21  O10  C20  C22  negativ
 RFP  chir_04  C22  C21  C23  C32  positiv
 RFP  chir_05  C23  O9   C22  C24  positiv
 RFP  chir_06  C24  C23  C25  C33  positiv
 RFP  chir_07  C25  O7   C24  C26  negativ
 RFP  chir_08  C26  C25  C27  C34  negativ
 RFP  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
 RFP  plan-1  C17   0.020
 RFP  plan-1  C18   0.020
 RFP  plan-1  C19   0.020
 RFP  plan-1  C20   0.020
 RFP  plan-1  H18C  0.020
 RFP  plan-1  H19C  0.020
 RFP  plan-2  C27   0.020
 RFP  plan-2  C28   0.020
 RFP  plan-2  C29   0.020
 RFP  plan-2  O5    0.020
 RFP  plan-2  H28C  0.020
 RFP  plan-2  H29C  0.020
 RFP  plan-3  C36   0.020
 RFP  plan-3  O7    0.020
 RFP  plan-3  O8    0.020
 RFP  plan-3  C35   0.020
 RFP  plan-4  C3    0.020
 RFP  plan-4  C43   0.020
 RFP  plan-4  N2    0.020
 RFP  plan-4  N3    0.020
 RFP  plan-4  HC43  0.020
 RFP  plan-5  C1    0.020
 RFP  plan-5  C2    0.020
 RFP  plan-5  C3    0.020
 RFP  plan-5  C4    0.020
 RFP  plan-5  C5    0.020
 RFP  plan-5  C6    0.020
 RFP  plan-5  C7    0.020
 RFP  plan-5  C8    0.020
 RFP  plan-5  C9    0.020
 RFP  plan-5  C10   0.020
 RFP  plan-5  C11   0.020
 RFP  plan-5  C14   0.020
 RFP  plan-5  C43   0.020
 RFP  plan-5  N1    0.020
 RFP  plan-5  O1    0.020
 RFP  plan-5  O2    0.020
 RFP  plan-5  O3    0.020
 RFP  plan-5  O12   0.020
 RFP  plan-6  C2    0.020
 RFP  plan-6  C15   0.020
 RFP  plan-6  C16   0.020
 RFP  plan-6  N1    0.020
 RFP  plan-6  O11   0.020
 RFP  plan-6  HN1   0.020
 RFP  plan-7  C5    0.020
 RFP  plan-7  C11   0.020
 RFP  plan-7  C12   0.020
 RFP  plan-7  O4    0.020
 RFP  plan-8  C15   0.020
 RFP  plan-8  C16   0.020
 RFP  plan-8  C17   0.020
 RFP  plan-8  C18   0.020
 RFP  plan-8  C30   0.020
 RFP  plan-8  H17C  0.020

