# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Nov  5 22:15:00 2022
#   Inital geometry file: a 378 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCCc2cn(CCN(CCn3cc(CCO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)nn3)CCn5cc(CCO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)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
 425  425  "2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid"  ligand  172  91  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_425
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
 425  OCH  O  OH1   0  -0.671  -28.3976   7.8470  -34.6798
 425  CCG  C  CH2   0  -0.217  -29.2094   8.8269  -34.0821
 425  CCE  C  CH1   0   0.063  -28.4993   9.5034  -32.9120
 425  OCF  O  OH1   0  -0.674  -29.4024  10.5014  -32.4931
 425  CCC  C  CH1   0   0.010  -28.1548   8.5299  -31.7669
 425  OCD  O  OH1   0  -0.690  -27.0393   7.7703  -32.1497
 425  CBW  C  CH1   0  -0.084  -27.8981   9.2692  -30.4490
 425  OBX  O  O2    0  -0.519  -26.8890  10.2355  -30.7002
 425  CBS  C  CH1   0  -0.091  -27.4711   8.3364  -29.3039
 425  NBR  N  NH1   0  -0.665  -28.5092   7.3815  -28.9853
 425  CBP  C  C     0   0.450  -28.5648   6.1324  -29.4692
 425  OBO  O  O     0  -0.285  -27.7727   5.7019  -30.3067
 425  CBQ  C  CH3   0  -0.811  -29.6536   5.2571  -28.9082
 425  CBT  C  CH1   0   0.046  -27.1420   9.1683  -28.0696
 425  OBU  O  OH1   0  -0.687  -26.6616   8.3037  -27.0761
 425  CBV  C  CH2   0  -0.593  -26.1089  10.2259  -28.4317
 425  CBY  C  CT    0   0.509  -26.5340  11.0617  -29.6316
 425  CBZ  C  C     0   0.462  -27.6974  12.0442  -29.3298
 425  OCB  O  OH1   0  -0.497  -27.6186  12.5816  -28.1391
 425  OCA  O  O     0  -0.448  -28.5393  12.3328  -30.1497
 425  OCI  O  O2    0  -0.436  -25.4227  11.8031  -29.9994
 425  CCJ  C  CH2   0  -0.154  -25.5637  12.8317  -30.9739
 425  CCK  C  CH2   0  -0.560  -25.4693  14.2034  -30.3037
 425  CDF  C  CR5   0   0.115  -25.9732  15.2840  -31.1933
 425  CDB  C  CR15  0  -0.175  -27.2733  15.6876  -31.3800
 425  NDE  N  N     0  -0.282  -25.1978  16.0218  -32.0153
 425  NDD  N  N     0   0.001  -25.9413  16.8340  -32.6903
 425  NDC  N  NR5   0  -0.205  -27.1956  16.6394  -32.3217
 425  CDG  C  CH2   0  -0.352  -28.2734  17.4050  -32.9141
 425  CDJ  C  CH2   0  -0.337  -28.5598  18.7195  -32.2048
 425  NDK  N  NT    0  -0.273  -28.9242  18.6025  -30.8018
 425  CDM  C  CH2   0  -0.310  -28.8934  19.9049  -30.1512
 425  CDI  C  CH2   0  -0.339  -27.5041  20.5099  -30.0019
 425  NCX  N  NR5   0  -0.260  -26.5878  19.6577  -29.2755
 425  CCW  C  CR15  0  -0.055  -25.7054  18.7753  -29.7681
 425  NCY  N  N     0  -0.166  -26.5593  19.6654  -27.9553
 425  NCZ  N  N     0  -0.264  -25.6738  18.8088  -27.5731
 425  CDA  C  CR5   0   0.142  -25.1096  18.2330  -28.6584
 425  CCQ  C  CH2   0  -0.548  -24.0106  17.2340  -28.5622
 425  CCP  C  CH2   0  -0.225  -22.8092  17.8213  -27.8398
 425  OCO  O  O2    0  -0.346  -21.8048  16.8157  -27.8084
 425  CAK  C  CT    0   0.396  -20.7549  16.9546  -26.9148
 425  CAL  C  C     0   0.446  -20.0312  18.2944  -27.2163
 425  OAN  O  O     0  -0.321  -19.2027  18.4039  -28.0813
 425  OAM  O  OH1   0  -0.575  -20.4812  19.3008  -26.4879
 425  OAJ  O  O2    0  -0.553  -21.2835  16.9314  -25.6246
 425  CAH  C  CH2   0  -0.473  -19.8233  15.7716  -27.1464
 425  CAF  C  CH1   0  -0.016  -18.7714  15.6757  -26.0558
 425  OAG  O  OH1   0  -0.676  -18.0122  14.5201  -26.2959
 425  CAE  C  CH1   0  -0.130  -19.4635  15.6377  -24.6918
 425  NAD  N  NH1   0  -0.625  -18.4831  15.5932  -23.6347
 425  CAB  C  C     0   0.520  -18.4213  14.6318  -22.6874
 425  CAC  C  CH3   0  -0.776  -17.3346  14.8147  -21.6575
 425  OAA  O  O     0  -0.551  -19.1732  13.6702  -22.6590
 425  CAI  C  CH1   0   0.004  -20.3670  16.8700  -24.5457
 425  CAO  C  CH1   0  -0.034  -21.1799  16.8574  -23.2573
 425  OAP  O  OH1   0  -0.666  -22.0040  15.7168  -23.2627
 425  CAQ  C  CH1   0  -0.010  -22.0044  18.1421  -23.0795
 425  OAR  O  OH1   0  -0.601  -21.0712  19.1859  -22.8890
 425  CAS  C  CH2   0  -0.227  -22.9939  18.0386  -21.9291
 425  OAT  O  OH1   0  -0.697  -22.3314  17.6156  -20.7591
 425  CDL  C  CH2   0  -0.350  -30.2223  17.9592  -30.6675
 425  CDH  C  CH2   0  -0.290  -30.6472  17.6171  -29.2476
 425  NCS  N  NR5   0  -0.287  -29.7029  16.7667  -28.5498
 425  CCR  C  CR15  0  -0.142  -28.7005  17.1413  -27.7392
 425  NCT  N  N     0  -0.123  -29.7430  15.4588  -28.6843
 425  NCU  N  N     0  -0.237  -28.7901  14.9679  -27.9649
 425  CCV  C  CR5   0   0.155  -28.1082  15.9655  -27.3581
 425  CCN  C  CH2   0  -0.534  -26.9452  15.7204  -26.4642
 425  CCM  C  CH2   0  -0.164  -27.3701  15.0732  -25.1548
 425  OCL  O  O2    0  -0.513  -26.1747  14.8002  -24.4360
 425  CBE  C  CT    0   0.453  -26.2212  13.9503  -23.3440
 425  CBF  C  C     0   0.454  -27.1484  14.5865  -22.2741
 425  OBH  O  OH1   0  -0.617  -28.4078  14.1883  -22.3733
 425  OBG  O  O     0  -0.353  -26.7679  15.4125  -21.4898
 425  OBD  O  O2    0  -0.470  -26.7036  12.7145  -23.7786
 425  CBB  C  CH2   0  -0.497  -24.7954  13.8324  -22.8259
 425  CAZ  C  CH1   0   0.086  -24.6508  12.7233  -21.8003
 425  OBA  O  OH1   0  -0.635  -23.2838  12.6158  -21.4968
 425  CAY  C  CH1   0  -0.176  -25.2129  11.4238  -22.3830
 425  NAX  N  NH1   0  -0.587  -25.1241  10.3691  -21.3984
 425  CAV  C  C     0   0.488  -24.8280   9.0911  -21.6829
 425  OAU  O  O     0  -0.559  -24.6654   8.6852  -22.8336
 425  CAW  C  CH3   0  -0.757  -24.6804   8.1684  -20.5054
 425  CBC  C  CH1   0   0.009  -26.6590  11.6439  -22.8509
 425  CBI  C  CH1   0   0.024  -27.2630  10.4117  -23.5322
 425  OBJ  O  OH1   0  -0.662  -26.4017   9.8981  -24.5245
 425  CBK  C  CH1   0   0.001  -28.6192  10.7096  -24.2002
 425  OBL  O  OH1   0  -0.666  -29.4872  11.3917  -23.3253
 425  CBM  C  CH2   0  -0.163  -29.3274   9.4467  -24.6594
 425  OBN  O  OH1   0  -0.616  -29.5692   8.6031  -23.5577
 425  H1   H  HOH1  0   0.421  -28.8805   7.4906  -35.4303
 425  H2   H  HCH2  0   0.249  -29.4766   9.6137  -34.8003
 425  H3   H  HCH2  0   0.209  -30.1531   8.4001  -33.7119
 425  H4   H  HCH1  0   0.169  -27.5612   9.9433  -33.2779
 425  H5   H  HOH1  0   0.466  -28.9506  11.1192  -31.9053
 425  H6   H  HCH1  0   0.226  -29.0378   7.8956  -31.5977
 425  H7   H  HOH1  0   0.438  -27.0517   6.9571  -31.6189
 425  H8   H  HCH1  0   0.257  -28.8382   9.7478  -30.1399
 425  H9   H  HCH1  0   0.261  -26.5689   7.7902  -29.5921
 425  H10  H  HNH1  0   0.403  -29.2204   7.6701  -28.3297
 425  H11  H  HCH3  0   0.233  -30.2483   4.8489  -29.7245
 425  H12  H  HCH3  0   0.257  -29.1997   4.4157  -28.3842
 425  H13  H  HCH3  0   0.238  -30.3154   5.7746  -28.2171
 425  H14  H  HCH1  0   0.284  -28.0692   9.6647  -27.7371
 425  H15  H  HOH1  0   0.444  -26.6212   8.7926  -26.2399
 425  H16  H  HCH2  0   0.260  -25.1759   9.7238  -28.7038
 425  H17  H  HCH2  0   0.263  -25.8983  10.8610  -27.5696
 425  H18  H  HOH1  0   0.493  -28.1737  13.4165  -28.0893
 425  H19  H  HCH2  0   0.248  -26.4971  12.7463  -31.5327
 425  H20  H  HCH2  0   0.226  -24.7523  12.7114  -31.6946
 425  H21  H  HCH2  0   0.233  -24.4381  14.4045  -30.0101
 425  H22  H  HCH2  0   0.246  -26.0603  14.2079  -29.3861
 425  H23  H  HCR5  0   0.293  -28.2033  15.3599  -30.9458
 425  H24  H  HCH2  0   0.283  -29.1485  16.7593  -32.9617
 425  H25  H  HCH2  0   0.279  -27.9910  17.6290  -33.9415
 425  H26  H  HCH2  0   0.235  -27.6651  19.3353  -32.2925
 425  H27  H  HCH2  0   0.173  -29.3420  19.2323  -32.7869
 425  H29  H  HCH2  0   0.260  -29.3109  19.8161  -29.1490
 425  H30  H  HCH2  0   0.266  -29.5142  20.6460  -30.6786
 425  H31  H  HCH2  0   0.283  -27.0431  20.7472  -30.9586
 425  H32  H  HCH2  0   0.294  -27.5922  21.4468  -29.4537
 425  H33  H  HCR5  0   0.266  -25.5516  18.6224  -30.8229
 425  H34  H  HCH2  0   0.283  -24.3503  16.3444  -28.0245
 425  H35  H  HCH2  0   0.261  -23.7262  16.9163  -29.5665
 425  H36  H  HCH2  0   0.213  -22.4564  18.7089  -28.3777
 425  H37  H  HCH2  0   0.142  -23.1009  18.1303  -26.8340
 425  H38  H  HOH1  0   0.481  -20.0406  20.1247  -26.7514
 425  H39  H  HCH2  0   0.280  -20.4340  14.8642  -27.1317
 425  H40  H  HCH2  0   0.272  -19.3541  15.8408  -28.1280
 425  H41  H  HCH1  0   0.281  -18.1300  16.5714  -26.0871
 425  H42  H  HOH1  0   0.441  -17.2921  14.4912  -25.6570
 425  H43  H  HCH1  0   0.292  -20.0672  14.7309  -24.6299
 425  H44  H  HNH1  0   0.416  -17.8317  16.3620  -23.5784
 425  H45  H  HCH3  0   0.256  -17.7921  14.9459  -20.6765
 425  H46  H  HCH3  0   0.293  -16.7256  13.9125  -21.6114
 425  H47  H  HCH3  0   0.240  -16.6803  15.6634  -21.8473
 425  H48  H  HCH1  0   0.288  -19.7287  17.7640  -24.5227
 425  H49  H  HCH1  0   0.252  -20.4557  16.8164  -22.4352
 425  H50  H  HOH1  0   0.459  -22.1236  15.4260  -22.3540
 425  H51  H  HCH1  0   0.238  -22.6072  18.3135  -23.9818
 425  H52  H  HOH1  0   0.465  -21.5226  20.0258  -23.0155
 425  H53  H  HCH2  0   0.263  -23.4670  19.0219  -21.7946
 425  H54  H  HCH2  0   0.148  -23.7975  17.3493  -22.2160
 425  H55  H  HOH1  0   0.446  -22.9884  17.4842  -20.0698
 425  H56  H  HCH2  0   0.269  -31.0308  18.5741  -31.0939
 425  H57  H  HCH2  0   0.245  -30.2160  17.0297  -31.2380
 425  H58  H  HCH2  0   0.274  -30.8059  18.5001  -28.6325
 425  H59  H  HCH2  0   0.318  -31.5975  17.0878  -29.2932
 425  H60  H  HCR5  0   0.300  -28.4981  18.1690  -27.4918
 425  H61  H  HCH2  0   0.275  -26.2246  15.0719  -26.9703
 425  H62  H  HCH2  0   0.252  -26.4438  16.6677  -26.2634
 425  H63  H  HCH2  0   0.226  -28.0213  15.7616  -24.6047
 425  H64  H  HCH2  0   0.238  -27.9360  14.1596  -25.3501
 425  H65  H  HOH1  0   0.462  -28.9619  14.6498  -21.7223
 425  H66  H  HCH2  0   0.269  -24.1541  13.6051  -23.6818
 425  H67  H  HCH2  0   0.307  -24.4678  14.7822  -22.4056
 425  H68  H  HCH1  0   0.195  -25.2286  12.9768  -20.8973
 425  H69  H  HOH1  0   0.462  -23.1744  12.0135  -20.7539
 425  H70  H  HCH1  0   0.223  -24.5880  11.1533  -23.2374
 425  H71  H  HNH1  0   0.424  -25.3363  10.6050  -20.4399
 425  H72  H  HCH3  0   0.221  -25.3844   7.3424  -20.6035
 425  H73  H  HCH3  0   0.289  -23.6775   7.7417  -20.5104
 425  H74  H  HCH3  0   0.268  -24.8438   8.6553  -19.5465
 425  H75  H  HCH1  0   0.256  -27.2673  11.8674  -21.9626
 425  H76  H  HCH1  0   0.195  -27.4290   9.6699  -22.7413
 425  H77  H  HOH1  0   0.450  -25.6900   9.4104  -24.0665
 425  H78  H  HCH1  0   0.205  -28.4264  11.2966  -25.1091
 425  H79  H  HOH1  0   0.437  -29.2293  12.3180  -23.2901
 425  H80  H  HCH2  0   0.216  -30.2624   9.7498  -25.1503
 425  H81  H  HCH2  0   0.126  -28.7179   8.9527  -25.4240
 425  H82  H  HOH1  0   0.456  -29.9248   7.7737  -23.8880

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
 425  CCG  OCH  single    1.406  0.020  1.406
 425  CCG  CCE  single    1.527  0.020  1.527
 425  OCF  CCE  single    1.410  0.020  1.410
 425  CCE  CCC  single    1.542  0.020  1.542
 425  CCC  OCD  single    1.403  0.020  1.403
 425  CCC  CBW  single    1.533  0.020  1.533
 425  NDD  NDE  aromatic  1.291  0.020  1.291
 425  NDD  NDC  aromatic  1.322  0.020  1.322
 425  CDJ  CDG  single    1.521  0.020  1.521
 425  CDJ  NDK  single    1.454  0.020  1.454
 425  NDE  CDF  aromatic  1.350  0.020  1.350
 425  CDG  NDC  single    1.449  0.020  1.449
 425  CDI  CDM  single    1.523  0.020  1.523
 425  CDI  NCX  single    1.447  0.020  1.447
 425  NDC  CDB  aromatic  1.341  0.020  1.341
 425  OCA  CBZ  double    1.210  0.020  1.210
 425  CBW  OBX  single    1.420  0.020  1.420
 425  CBW  CBS  single    1.537  0.020  1.537
 425  CDM  NDK  single    1.456  0.020  1.456
 425  OBX  CBY  single    1.397  0.020  1.397
 425  CBQ  CBP  single    1.505  0.020  1.505
 425  CCW  NCX  aromatic  1.342  0.020  1.342
 425  CCW  CDA  aromatic  1.371  0.020  1.371
 425  OAN  CAL  double    1.203  0.020  1.203
 425  NDK  CDL  single    1.455  0.020  1.455
 425  CDF  CDB  aromatic  1.374  0.020  1.374
 425  CDF  CCK  single    1.488  0.020  1.488
 425  NCX  NCY  aromatic  1.321  0.020  1.321
 425  NBR  CBP  single    1.341  0.020  1.341
 425  NBR  CBS  single    1.446  0.020  1.446
 425  CCJ  CCK  single    1.530  0.020  1.530
 425  CCJ  OCI  single    1.424  0.020  1.424
 425  CBZ  CBY  single    1.552  0.020  1.552
 425  CBZ  OCB  single    1.309  0.020  1.309
 425  CBP  OBO  double    1.230  0.020  1.230
 425  CBS  CBT  single    1.524  0.020  1.524
 425  CDL  CDH  single    1.521  0.020  1.521
 425  CBY  OCI  single    1.386  0.020  1.386
 425  CBY  CBV  single    1.523  0.020  1.523
 425  CAL  OAM  single    1.321  0.020  1.321
 425  CAL  CAK  single    1.552  0.020  1.552
 425  CDA  CCQ  single    1.488  0.020  1.488
 425  CDA  NCZ  aromatic  1.352  0.020  1.352
 425  NCY  NCZ  aromatic  1.290  0.020  1.290
 425  CCQ  CCP  single    1.520  0.020  1.520
 425  CCP  OCO  single    1.422  0.020  1.422
 425  CBT  CBV  single    1.522  0.020  1.522
 425  CBT  OBU  single    1.402  0.020  1.402
 425  OCO  CAK  single    1.386  0.020  1.386
 425  CDH  NCS  single    1.450  0.020  1.450
 425  CAK  CAH  single    1.523  0.020  1.523
 425  CAK  OAJ  single    1.395  0.020  1.395
 425  CAH  CAF  single    1.518  0.020  1.518
 425  NCS  NCT  aromatic  1.315  0.020  1.315
 425  NCS  CCR  aromatic  1.342  0.020  1.342
 425  CAF  OAG  single    1.403  0.020  1.403
 425  CAF  CAE  single    1.530  0.020  1.530
 425  NCT  NCU  aromatic  1.291  0.020  1.291
 425  OAJ  CAI  single    1.417  0.020  1.417
 425  CCR  CCV  aromatic  1.371  0.020  1.371
 425  NCU  CCV  aromatic  1.352  0.020  1.352
 425  OAR  CAQ  single    1.413  0.020  1.413
 425  CAI  CAE  single    1.535  0.020  1.535
 425  CAI  CAO  single    1.523  0.020  1.523
 425  CCV  CCN  single    1.487  0.020  1.487
 425  CAE  NAD  single    1.442  0.020  1.442
 425  CAQ  CAO  single    1.537  0.020  1.537
 425  CAQ  CAS  single    1.521  0.020  1.521
 425  CCN  CCM  single    1.521  0.020  1.521
 425  NAD  CAB  single    1.351  0.020  1.351
 425  CAO  OAP  single    1.407  0.020  1.407
 425  CAB  CAC  single    1.508  0.020  1.508
 425  CAB  OAA  double    1.221  0.020  1.221
 425  CAS  OAT  single    1.409  0.020  1.409
 425  CCM  OCL  single    1.421  0.020  1.421
 425  OCL  CBE  single    1.384  0.020  1.384
 425  OBJ  CBI  single    1.411  0.020  1.411
 425  OBD  CBE  single    1.396  0.020  1.396
 425  OBD  CBC  single    1.417  0.020  1.417
 425  CBM  CBK  single    1.519  0.020  1.519
 425  CBM  OBN  single    1.408  0.020  1.408
 425  CBE  CBB  single    1.522  0.020  1.522
 425  CBE  CBF  single    1.552  0.020  1.552
 425  CBK  CBI  single    1.541  0.020  1.541
 425  CBK  OBL  single    1.409  0.020  1.409
 425  CBB  CAZ  single    1.518  0.020  1.518
 425  CBI  CBC  single    1.532  0.020  1.532
 425  CBF  OBG  double    1.201  0.020  1.201
 425  CBF  OBH  single    1.325  0.020  1.325
 425  CBC  CAY  single    1.536  0.020  1.536
 425  CAY  CAZ  single    1.531  0.020  1.531
 425  CAY  NAX  single    1.446  0.020  1.446
 425  CAZ  OBA  single    1.404  0.020  1.404
 425  OAU  CAV  double    1.231  0.020  1.231
 425  NAX  CAV  single    1.342  0.020  1.342
 425  CAV  CAW  single    1.503  0.020  1.503
 425  OCH  H1   single    0.850  0.020  0.980
 425  CCG  H2   single    0.970  0.020  1.090
 425  CCG  H3   single    0.970  0.020  1.090
 425  CCE  H4   single    0.970  0.020  1.090
 425  OCF  H5   single    0.850  0.020  0.980
 425  CCC  H6   single    0.970  0.020  1.090
 425  OCD  H7   single    0.850  0.020  0.980
 425  CBW  H8   single    0.970  0.020  1.090
 425  CBS  H9   single    0.970  0.020  1.090
 425  NBR  H10  single    0.860  0.020  1.020
 425  CBQ  H11  single    0.970  0.020  1.090
 425  CBQ  H12  single    0.970  0.020  1.090
 425  CBQ  H13  single    0.970  0.020  1.090
 425  CBT  H14  single    0.970  0.020  1.090
 425  OBU  H15  single    0.850  0.020  0.980
 425  CBV  H16  single    0.970  0.020  1.090
 425  CBV  H17  single    0.970  0.020  1.090
 425  OCB  H18  single    0.850  0.020  0.980
 425  CCJ  H19  single    0.970  0.020  1.090
 425  CCJ  H20  single    0.970  0.020  1.090
 425  CCK  H21  single    0.970  0.020  1.090
 425  CCK  H22  single    0.970  0.020  1.090
 425  CDB  H23  single    0.930  0.020  1.080
 425  CDG  H24  single    0.970  0.020  1.090
 425  CDG  H25  single    0.970  0.020  1.090
 425  CDJ  H26  single    0.970  0.020  1.090
 425  CDJ  H27  single    0.970  0.020  1.090
 425  CDM  H29  single    0.970  0.020  1.090
 425  CDM  H30  single    0.970  0.020  1.090
 425  CDI  H31  single    0.970  0.020  1.090
 425  CDI  H32  single    0.970  0.020  1.090
 425  CCW  H33  single    0.930  0.020  1.080
 425  CCQ  H34  single    0.970  0.020  1.090
 425  CCQ  H35  single    0.970  0.020  1.090
 425  CCP  H36  single    0.970  0.020  1.090
 425  CCP  H37  single    0.970  0.020  1.090
 425  OAM  H38  single    0.850  0.020  0.980
 425  CAH  H39  single    0.970  0.020  1.090
 425  CAH  H40  single    0.970  0.020  1.090
 425  CAF  H41  single    0.970  0.020  1.090
 425  OAG  H42  single    0.850  0.020  0.980
 425  CAE  H43  single    0.970  0.020  1.090
 425  NAD  H44  single    0.860  0.020  1.020
 425  CAC  H45  single    0.970  0.020  1.090
 425  CAC  H46  single    0.970  0.020  1.090
 425  CAC  H47  single    0.970  0.020  1.090
 425  CAI  H48  single    0.970  0.020  1.090
 425  CAO  H49  single    0.970  0.020  1.090
 425  OAP  H50  single    0.850  0.020  0.980
 425  CAQ  H51  single    0.970  0.020  1.090
 425  OAR  H52  single    0.850  0.020  0.980
 425  CAS  H53  single    0.970  0.020  1.090
 425  CAS  H54  single    0.970  0.020  1.090
 425  OAT  H55  single    0.850  0.020  0.980
 425  CDL  H56  single    0.970  0.020  1.090
 425  CDL  H57  single    0.970  0.020  1.090
 425  CDH  H58  single    0.970  0.020  1.090
 425  CDH  H59  single    0.970  0.020  1.090
 425  CCR  H60  single    0.930  0.020  1.080
 425  CCN  H61  single    0.970  0.020  1.090
 425  CCN  H62  single    0.970  0.020  1.090
 425  CCM  H63  single    0.970  0.020  1.090
 425  CCM  H64  single    0.970  0.020  1.090
 425  OBH  H65  single    0.850  0.020  0.980
 425  CBB  H66  single    0.970  0.020  1.090
 425  CBB  H67  single    0.970  0.020  1.090
 425  CAZ  H68  single    0.970  0.020  1.090
 425  OBA  H69  single    0.850  0.020  0.980
 425  CAY  H70  single    0.970  0.020  1.090
 425  NAX  H71  single    0.860  0.020  1.020
 425  CAW  H72  single    0.970  0.020  1.090
 425  CAW  H73  single    0.970  0.020  1.090
 425  CAW  H74  single    0.970  0.020  1.090
 425  CBC  H75  single    0.970  0.020  1.090
 425  CBI  H76  single    0.970  0.020  1.090
 425  OBJ  H77  single    0.850  0.020  0.980
 425  CBK  H78  single    0.970  0.020  1.090
 425  OBL  H79  single    0.850  0.020  0.980
 425  CBM  H80  single    0.970  0.020  1.090
 425  CBM  H81  single    0.970  0.020  1.090
 425  OBN  H82  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
 425  H1   OCH  CCG  107.49  3.000
 425  H3   CCG  H2   106.82  3.000
 425  H3   CCG  CCE  108.25  3.000
 425  H2   CCG  CCE  107.27  3.000
 425  H3   CCG  OCH  111.59  3.000
 425  H2   CCG  OCH  111.21  3.000
 425  CCE  CCG  OCH  111.48  3.000
 425  H4   CCE  CCC  108.02  3.000
 425  H4   CCE  OCF  111.25  3.000
 425  CCC  CCE  OCF  111.68  3.000
 425  H4   CCE  CCG  108.62  3.000
 425  CCC  CCE  CCG  113.16  3.000
 425  OCF  CCE  CCG  104.09  3.000
 425  H5   OCF  CCE  109.53  3.000
 425  H6   CCC  CBW  106.28  3.000
 425  H6   CCC  OCD  111.59  3.000
 425  CBW  CCC  OCD  111.26  3.000
 425  H6   CCC  CCE  107.39  3.000
 425  CBW  CCC  CCE  111.80  3.000
 425  OCD  CCC  CCE  108.47  3.000
 425  H7   OCD  CCC  107.10  3.000
 425  H8   CBW  CBS  107.00  3.000
 425  H8   CBW  OBX  111.18  3.000
 425  CBS  CBW  OBX  110.33  3.000
 425  H8   CBW  CCC  107.97  3.000
 425  CBS  CBW  CCC  113.22  3.000
 425  OBX  CBW  CCC  107.17  3.000
 425  CBY  OBX  CBW  116.61  3.000
 425  H9   CBS  CBT  107.93  3.000
 425  H9   CBS  NBR  108.70  3.000
 425  CBT  CBS  NBR  109.69  3.000
 425  H9   CBS  CBW  109.63  3.000
 425  CBT  CBS  CBW  109.38  3.000
 425  NBR  CBS  CBW  111.43  3.000
 425  H10  NBR  CBP  118.13  3.000
 425  H10  NBR  CBS  117.40  3.000
 425  CBP  NBR  CBS  124.43  3.000
 425  CBQ  CBP  OBO  121.05  3.000
 425  OBO  CBP  NBR  123.01  3.000
 425  CBQ  CBP  NBR  115.93  3.000
 425  H13  CBQ  H12  108.36  3.000
 425  H13  CBQ  H11  108.80  3.000
 425  H12  CBQ  H11  107.36  3.000
 425  H13  CBQ  CBP  113.59  3.000
 425  H12  CBQ  CBP  109.07  3.000
 425  H11  CBQ  CBP  109.48  3.000
 425  H14  CBT  CBV  109.24  3.000
 425  H14  CBT  OBU  110.61  3.000
 425  CBV  CBT  OBU  111.38  3.000
 425  H14  CBT  CBS  107.95  3.000
 425  OBU  CBT  CBS  108.13  3.000
 425  CBV  CBT  CBS  109.45  3.000
 425  H15  OBU  CBT  108.33  3.000
 425  H17  CBV  H16  107.39  3.000
 425  H17  CBV  CBY  110.91  3.000
 425  H16  CBV  CBY  107.10  3.000
 425  H17  CBV  CBT  110.33  3.000
 425  H16  CBV  CBT  108.61  3.000
 425  CBY  CBV  CBT  112.29  3.000
 425  OCI  CBY  CBZ  108.30  3.000
 425  OCI  CBY  CBV  106.19  3.000
 425  CBZ  CBY  CBV  113.79  3.000
 425  CBV  CBY  OBX  110.44  3.000
 425  OCI  CBY  OBX  108.50  3.000
 425  CBZ  CBY  OBX  109.43  3.000
 425  OCA  CBZ  OCB  124.09  3.000
 425  OCB  CBZ  CBY  113.06  3.000
 425  OCA  CBZ  CBY  122.72  3.000
 425  H18  OCB  CBZ  110.69  3.000
 425  CCJ  OCI  CBY  119.26  3.000
 425  H20  CCJ  H19  106.79  3.000
 425  H20  CCJ  CCK  110.01  3.000
 425  H19  CCJ  CCK  110.33  3.000
 425  H20  CCJ  OCI  107.37  3.000
 425  H19  CCJ  OCI  112.25  3.000
 425  CCK  CCJ  OCI  109.99  3.000
 425  H22  CCK  H21  106.55  3.000
 425  H22  CCK  CDF  108.44  3.000
 425  H21  CCK  CDF  110.32  3.000
 425  H22  CCK  CCJ  109.79  3.000
 425  H21  CCK  CCJ  109.97  3.000
 425  CDF  CCK  CCJ  111.62  3.000
 425  NDE  CDF  CDB  107.47  3.000
 425  CDB  CDF  CCK  127.97  3.000
 425  NDE  CDF  CCK  124.52  3.000
 425  H23  CDB  NDC  123.29  3.000
 425  H23  CDB  CDF  132.26  3.000
 425  NDC  CDB  CDF  104.42  3.000
 425  NDD  NDE  CDF  109.35  3.000
 425  NDC  NDD  NDE  107.94  3.000
 425  CDG  NDC  NDD  120.94  3.000
 425  CDG  NDC  CDB  128.25  3.000
 425  NDD  NDC  CDB  110.81  3.000
 425  H25  CDG  H24  106.81  3.000
 425  H25  CDG  CDJ  108.13  3.000
 425  H24  CDG  CDJ  112.44  3.000
 425  H25  CDG  NDC  107.55  3.000
 425  H24  CDG  NDC  107.60  3.000
 425  CDJ  CDG  NDC  113.97  3.000
 425  H27  CDJ  H26  106.10  3.000
 425  H27  CDJ  NDK  111.67  3.000
 425  H26  CDJ  NDK  109.20  3.000
 425  H27  CDJ  CDG  106.84  3.000
 425  H26  CDJ  CDG  107.23  3.000
 425  NDK  CDJ  CDG  115.31  3.000
 425  CDL  NDK  CDM  111.90  3.000
 425  CDL  NDK  CDJ  110.38  3.000
 425  CDM  NDK  CDJ  110.72  3.000
 425  H30  CDM  H29  106.23  3.000
 425  H30  CDM  CDI  107.09  3.000
 425  H29  CDM  CDI  106.97  3.000
 425  H30  CDM  NDK  112.09  3.000
 425  H29  CDM  NDK  109.27  3.000
 425  CDI  CDM  NDK  114.74  3.000
 425  H32  CDI  H31  106.82  3.000
 425  H32  CDI  NCX  107.77  3.000
 425  H31  CDI  NCX  107.55  3.000
 425  H32  CDI  CDM  108.50  3.000
 425  H31  CDI  CDM  112.76  3.000
 425  NCX  CDI  CDM  113.14  3.000
 425  NCY  NCX  CCW  110.90  3.000
 425  NCY  NCX  CDI  120.81  3.000
 425  CCW  NCX  CDI  128.29  3.000
 425  H33  CCW  CDA  132.41  3.000
 425  H33  CCW  NCX  123.16  3.000
 425  CDA  CCW  NCX  104.41  3.000
 425  NCZ  NCY  NCX  107.88  3.000
 425  CDA  NCZ  NCY  109.36  3.000
 425  CCQ  CDA  NCZ  122.83  3.000
 425  NCZ  CDA  CCW  107.45  3.000
 425  CCQ  CDA  CCW  129.69  3.000
 425  H35  CCQ  H34  107.26  3.000
 425  H35  CCQ  CCP  110.12  3.000
 425  H34  CCQ  CCP  109.04  3.000
 425  H35  CCQ  CDA  109.18  3.000
 425  H34  CCQ  CDA  110.39  3.000
 425  CCP  CCQ  CDA  110.80  3.000
 425  H37  CCP  H36  107.99  3.000
 425  H37  CCP  OCO  111.63  3.000
 425  H36  CCP  OCO  110.87  3.000
 425  H37  CCP  CCQ  109.63  3.000
 425  H36  CCP  CCQ  109.52  3.000
 425  OCO  CCP  CCQ  107.19  3.000
 425  CAK  OCO  CCP  118.60  3.000
 425  CAH  CAK  OAJ  111.08  3.000
 425  OAJ  CAK  CAL  111.76  3.000
 425  CAH  CAK  CAL  110.83  3.000
 425  OAJ  CAK  OCO  107.92  3.000
 425  CAH  CAK  OCO  106.71  3.000
 425  CAL  CAK  OCO  108.33  3.000
 425  OAM  CAL  OAN  124.17  3.000
 425  OAM  CAL  CAK  113.05  3.000
 425  OAN  CAL  CAK  122.64  3.000
 425  H38  OAM  CAL  110.01  3.000
 425  CAI  OAJ  CAK  117.39  3.000
 425  H40  CAH  H39  107.76  3.000
 425  H40  CAH  CAF  110.65  3.000
 425  H39  CAH  CAF  108.95  3.000
 425  H40  CAH  CAK  110.54  3.000
 425  H39  CAH  CAK  107.50  3.000
 425  CAF  CAH  CAK  111.32  3.000
 425  H41  CAF  CAE  107.99  3.000
 425  H41  CAF  OAG  110.46  3.000
 425  CAE  CAF  OAG  112.13  3.000
 425  H41  CAF  CAH  109.36  3.000
 425  CAE  CAF  CAH  109.18  3.000
 425  OAG  CAF  CAH  107.69  3.000
 425  H42  OAG  CAF  108.40  3.000
 425  H43  CAE  CAI  109.64  3.000
 425  H43  CAE  NAD  107.99  3.000
 425  CAI  CAE  NAD  110.80  3.000
 425  H43  CAE  CAF  108.75  3.000
 425  NAD  CAE  CAF  110.28  3.000
 425  CAI  CAE  CAF  109.34  3.000
 425  H44  NAD  CAB  118.26  3.000
 425  H44  NAD  CAE  117.14  3.000
 425  CAB  NAD  CAE  124.53  3.000
 425  OAA  CAB  CAC  121.55  3.000
 425  OAA  CAB  NAD  123.27  3.000
 425  CAC  CAB  NAD  115.17  3.000
 425  H47  CAC  H46  108.49  3.000
 425  H47  CAC  H45  108.38  3.000
 425  H46  CAC  H45  107.22  3.000
 425  H47  CAC  CAB  114.12  3.000
 425  H46  CAC  CAB  109.34  3.000
 425  H45  CAC  CAB  109.07  3.000
 425  H48  CAI  CAO  107.39  3.000
 425  H48  CAI  CAE  108.26  3.000
 425  CAO  CAI  CAE  112.83  3.000
 425  H48  CAI  OAJ  110.88  3.000
 425  CAO  CAI  OAJ  107.41  3.000
 425  CAE  CAI  OAJ  110.07  3.000
 425  H49  CAO  CAQ  107.39  3.000
 425  H49  CAO  OAP  111.06  3.000
 425  CAQ  CAO  OAP  111.33  3.000
 425  H49  CAO  CAI  106.38  3.000
 425  OAP  CAO  CAI  108.42  3.000
 425  CAQ  CAO  CAI  112.16  3.000
 425  H50  OAP  CAO  108.32  3.000
 425  H51  CAQ  CAS  105.96  3.000
 425  H51  CAQ  OAR  110.97  3.000
 425  CAS  CAQ  OAR  112.20  3.000
 425  H51  CAQ  CAO  109.26  3.000
 425  CAS  CAQ  CAO  112.31  3.000
 425  OAR  CAQ  CAO  106.18  3.000
 425  H52  OAR  CAQ  108.50  3.000
 425  H54  CAS  H53  106.18  3.000
 425  H54  CAS  OAT  111.89  3.000
 425  H53  CAS  OAT  111.66  3.000
 425  H54  CAS  CAQ  108.75  3.000
 425  H53  CAS  CAQ  108.16  3.000
 425  OAT  CAS  CAQ  110.03  3.000
 425  H55  OAT  CAS  108.36  3.000
 425  H57  CDL  H56  106.10  3.000
 425  H57  CDL  CDH  107.35  3.000
 425  H56  CDL  CDH  106.37  3.000
 425  H57  CDL  NDK  108.87  3.000
 425  H56  CDL  NDK  111.86  3.000
 425  CDH  CDL  NDK  115.78  3.000
 425  H59  CDH  H58  106.91  3.000
 425  H59  CDH  NCS  107.67  3.000
 425  H58  CDH  NCS  107.40  3.000
 425  H59  CDH  CDL  108.30  3.000
 425  H58  CDH  CDL  112.71  3.000
 425  NCS  CDH  CDL  113.53  3.000
 425  NCT  NCS  CCR  111.22  3.000
 425  CCR  NCS  CDH  127.83  3.000
 425  NCT  NCS  CDH  120.94  3.000
 425  H60  CCR  CCV  132.38  3.000
 425  H60  CCR  NCS  123.07  3.000
 425  CCV  CCR  NCS  104.55  3.000
 425  NCU  NCT  NCS  107.37  3.000
 425  CCV  NCU  NCT  109.98  3.000
 425  CCN  CCV  NCU  122.85  3.000
 425  CCN  CCV  CCR  130.27  3.000
 425  NCU  CCV  CCR  106.87  3.000
 425  H62  CCN  H61  107.30  3.000
 425  H62  CCN  CCM  109.85  3.000
 425  H61  CCN  CCM  109.27  3.000
 425  H62  CCN  CCV  109.09  3.000
 425  H61  CCN  CCV  109.57  3.000
 425  CCM  CCN  CCV  111.66  3.000
 425  H64  CCM  H63  107.89  3.000
 425  H64  CCM  OCL  111.44  3.000
 425  H63  CCM  OCL  111.50  3.000
 425  H64  CCM  CCN  110.28  3.000
 425  H63  CCM  CCN  109.32  3.000
 425  OCL  CCM  CCN  106.39  3.000
 425  CBE  OCL  CCM  119.24  3.000
 425  CBB  CBE  OBD  111.17  3.000
 425  CBB  CBE  CBF  110.90  3.000
 425  OBD  CBE  CBF  111.78  3.000
 425  CBF  CBE  OCL  108.19  3.000
 425  CBB  CBE  OCL  106.54  3.000
 425  OBD  CBE  OCL  108.03  3.000
 425  OBG  CBF  OBH  123.84  3.000
 425  OBH  CBF  CBE  113.15  3.000
 425  OBG  CBF  CBE  122.88  3.000
 425  H65  OBH  CBF  110.45  3.000
 425  CBC  OBD  CBE  117.01  3.000
 425  H67  CBB  H66  107.88  3.000
 425  H67  CBB  CAZ  110.36  3.000
 425  H66  CBB  CAZ  108.73  3.000
 425  H67  CBB  CBE  110.23  3.000
 425  H66  CBB  CBE  107.41  3.000
 425  CAZ  CBB  CBE  112.09  3.000
 425  H68  CAZ  CAY  108.35  3.000
 425  H68  CAZ  OBA  110.55  3.000
 425  CAY  CAZ  OBA  112.00  3.000
 425  H68  CAZ  CBB  109.62  3.000
 425  OBA  CAZ  CBB  107.14  3.000
 425  CAY  CAZ  CBB  109.15  3.000
 425  H69  OBA  CAZ  108.98  3.000
 425  H70  CAY  CBC  109.62  3.000
 425  H70  CAY  NAX  108.47  3.000
 425  CBC  CAY  NAX  111.71  3.000
 425  H70  CAY  CAZ  107.32  3.000
 425  NAX  CAY  CAZ  109.72  3.000
 425  CBC  CAY  CAZ  109.88  3.000
 425  H71  NAX  CAV  118.04  3.000
 425  H71  NAX  CAY  117.59  3.000
 425  CAV  NAX  CAY  124.32  3.000
 425  CAW  CAV  OAU  121.12  3.000
 425  CAW  CAV  NAX  116.10  3.000
 425  OAU  CAV  NAX  122.76  3.000
 425  H74  CAW  H73  108.52  3.000
 425  H74  CAW  H72  108.76  3.000
 425  H73  CAW  H72  107.30  3.000
 425  H74  CAW  CAV  113.64  3.000
 425  H73  CAW  CAV  109.09  3.000
 425  H72  CAW  CAV  109.34  3.000
 425  H75  CBC  CBI  107.73  3.000
 425  H75  CBC  CAY  107.69  3.000
 425  CBI  CBC  CAY  113.05  3.000
 425  H75  CBC  OBD  110.97  3.000
 425  CAY  CBC  OBD  109.71  3.000
 425  CBI  CBC  OBD  107.70  3.000
 425  H76  CBI  CBK  108.07  3.000
 425  H76  CBI  OBJ  110.69  3.000
 425  CBK  CBI  OBJ  107.63  3.000
 425  H76  CBI  CBC  106.43  3.000
 425  CBK  CBI  CBC  112.60  3.000
 425  OBJ  CBI  CBC  111.40  3.000
 425  H77  OBJ  CBI  107.26  3.000
 425  H78  CBK  CBM  106.01  3.000
 425  H78  CBK  OBL  111.29  3.000
 425  CBM  CBK  OBL  107.64  3.000
 425  H78  CBK  CBI  107.91  3.000
 425  OBL  CBK  CBI  111.52  3.000
 425  CBM  CBK  CBI  112.37  3.000
 425  H79  OBL  CBK  108.89  3.000
 425  H81  CBM  H80  106.62  3.000
 425  H81  CBM  OBN  111.81  3.000
 425  H80  CBM  OBN  111.63  3.000
 425  H81  CBM  CBK  109.06  3.000
 425  H80  CBM  CBK  107.60  3.000
 425  OBN  CBM  CBK  109.97  3.000
 425  H82  OBN  CBM  108.16  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
 425  CONST_01  NDC  NDD  NDE  CDF     0.00   0.0  0
 425  CONST_02  NDD  NDC  CDB  CDF     0.00   0.0  0
 425  CONST_03  NDE  NDD  NDC  CDB     0.00   0.0  0
 425  CONST_04  NDD  NDE  CDF  CDB     0.00   0.0  0
 425  CONST_05  NDC  CDB  CDF  NDE     0.00   0.0  0
 425  CONST_06  NCZ  CDA  CCW  NCX     0.00   0.0  0
 425  CONST_07  CDA  NCZ  NCY  NCX     0.00   0.0  0
 425  CONST_08  NCZ  NCY  NCX  CCW     0.00   0.0  0
 425  CONST_09  NCY  NCZ  CDA  CCW     0.00   0.0  0
 425  CONST_10  CDA  CCW  NCX  NCY     0.00   0.0  0
 425  CONST_11  CCV  NCU  NCT  NCS     0.00   0.0  0
 425  CONST_12  NCU  CCV  CCR  NCS     0.00   0.0  0
 425  CONST_13  NCU  NCT  NCS  CCR     0.00   0.0  0
 425  CONST_14  NCT  NCU  CCV  CCR     0.00   0.0  0
 425  CONST_15  CCV  CCR  NCS  NCT     0.00   0.0  0
 425  CONST_16  NDD  NDE  CDF  CCK   180.00   0.0  0
 425  CONST_17  NDC  CDB  CDF  CCK   180.00   0.0  0
 425  CONST_18  CDG  NDC  CDB  CDF   180.00   0.0  0
 425  CONST_19  CDG  NDC  NDD  NDE   180.00   0.0  0
 425  CONST_20  CDA  CCW  NCX  CDI   180.00   0.0  0
 425  CONST_21  NCZ  NCY  NCX  CDI   180.00   0.0  0
 425  CONST_22  CCQ  CDA  CCW  NCX   180.00   0.0  0
 425  CONST_23  CCQ  CDA  NCZ  NCY   180.00   0.0  0
 425  CONST_24  NCU  NCT  NCS  CDH   180.00   0.0  0
 425  CONST_25  CCV  CCR  NCS  CDH   180.00   0.0  0
 425  CONST_26  CCN  CCV  CCR  NCS   180.00   0.0  0
 425  CONST_27  CCN  CCV  NCU  NCT   180.00   0.0  0
 425  CONST_28  H23  CDB  CDF  NDE   180.00   0.0  0
 425  CONST_29  H23  CDB  NDC  NDD   180.00   0.0  0
 425  CONST_30  H33  CCW  NCX  NCY   180.00   0.0  0
 425  CONST_31  H33  CCW  CDA  NCZ   180.00   0.0  0
 425  CONST_32  H60  CCR  NCS  NCT   180.00   0.0  0
 425  CONST_33  H60  CCR  CCV  NCU   180.00   0.0  0
 425  CONST_34  CBQ  CBP  NBR  CBS   180.00   0.0  0
 425  CONST_35  OBO  CBP  NBR  CBS     0.00   0.0  0
 425  CONST_36  CAC  CAB  NAD  CAE   180.00   0.0  0
 425  CONST_37  OAA  CAB  NAD  CAE     0.00   0.0  0
 425  CONST_38  OAU  CAV  NAX  CAY     0.00   0.0  0
 425  CONST_39  CAW  CAV  NAX  CAY   180.00   0.0  0
 425  CONST_41  H38  OAM  CAL  CAK   180.00   0.0  0
 425  CONST_42  H65  OBH  CBF  CBE   180.00   0.0  0
 425  CONST_43  H10  NBR  CBP  OBO   180.00   0.0  0
 425  CONST_44  H10  NBR  CBP  CBQ     0.00   0.0  0
 425  CONST_45  H44  NAD  CAB  CAC     0.00   0.0  0
 425  CONST_46  H44  NAD  CAB  OAA   180.00   0.0  0
 425  CONST_47  H71  NAX  CAV  OAU   180.00   0.0  0
 425  CONST_48  H71  NAX  CAV  CAW     0.00   0.0  0
 425  CONST_50  H38  OAM  CAL  OAN     0.00   0.0  0
 425  CONST_51  H65  OBH  CBF  OBG     0.00   0.0  0
 425  Var_01    NDE  CDF  CCK  CCJ   -93.74  30.0  2
 425  Var_02    CDB  CDF  CCK  CCJ    83.64  30.0  2
 425  Var_03    CDJ  CDG  NDC  CDB    91.88  30.0  1
 425  Var_04    CDJ  CDG  NDC  NDD   -88.01  30.0  1
 425  Var_05    CCW  NCX  CDI  CDM    94.71  30.0  2
 425  Var_06    NCY  NCX  CDI  CDM   -84.10  30.0  2
 425  Var_07    CCP  CCQ  CDA  CCW   118.98  30.0  2
 425  Var_08    CCP  CCQ  CDA  NCZ   -58.65  30.0  2
 425  Var_09    NCT  NCS  CDH  CDL   -85.00  30.0  2
 425  Var_10    CCR  NCS  CDH  CDL    93.76  30.0  2
 425  Var_11    CCM  CCN  CCV  CCR   110.22  30.0  2
 425  Var_12    CCM  CCN  CCV  NCU   -69.87  30.0  2
 425  Var_13    H24  CDG  NDC  CDB   -33.52  30.0  1
 425  Var_14    H25  CDG  NDC  CDB  -148.26  30.0  1
 425  Var_15    H21  CCK  CDF  CDB  -153.77  30.0  2
 425  Var_16    H22  CCK  CDF  CDB   -37.43  30.0  2
 425  Var_17    H21  CCK  CDF  NDE    28.84  30.0  2
 425  Var_18    H22  CCK  CDF  NDE   145.18  30.0  2
 425  Var_19    H24  CDG  NDC  NDD   146.59  30.0  1
 425  Var_20    H25  CDG  NDC  NDD    31.85  30.0  1
 425  Var_21    H31  CDI  NCX  CCW   -30.49  30.0  1
 425  Var_22    H32  CDI  NCX  CCW  -145.33  30.0  1
 425  Var_23    H34  CCQ  CDA  CCW  -120.13  30.0  2
 425  Var_24    H35  CCQ  CDA  CCW    -2.46  30.0  2
 425  Var_25    H31  CDI  NCX  NCY   150.70  30.0  1
 425  Var_26    H32  CDI  NCX  NCY    35.86  30.0  1
 425  Var_27    H34  CCQ  CDA  NCZ    62.24  30.0  2
 425  Var_28    H35  CCQ  CDA  NCZ   179.91  30.0  2
 425  Var_29    H58  CDH  NCS  CCR   -31.53  30.0  1
 425  Var_30    H59  CDH  NCS  CCR  -146.36  30.0  1
 425  Var_31    H61  CCN  CCV  CCR  -128.58  30.0  2
 425  Var_32    H62  CCN  CCV  CCR   -11.39  30.0  2
 425  Var_33    H58  CDH  NCS  NCT   149.71  30.0  1
 425  Var_34    H59  CDH  NCS  NCT    34.89  30.0  1
 425  Var_35    H61  CCN  CCV  NCU    51.33  30.0  2
 425  Var_36    H62  CCN  CCV  NCU   168.53  30.0  2
 425  Var_37    CCK  CCJ  OCI  CBY   107.46  30.0  2
 425  Var_38    CDF  CCK  CCJ  OCI  -164.43  30.0  3
 425  Var_39    NDK  CDJ  CDG  NDC   -59.09  30.0  2
 425  Var_40    NCX  CDI  CDM  NDK   -57.10  30.0  1
 425  Var_41    NCS  CDH  CDL  NDK   -56.89  30.0  3
 425  Var_42    OCO  CCP  CCQ  CDA  -179.17  30.0  3
 425  Var_43    CAK  OCO  CCP  CCQ  -163.12  30.0  3
 425  Var_44    OCL  CCM  CCN  CCV   175.77  30.0  3
 425  Var_45    CBE  OCL  CCM  CCN  -165.83  30.0  3
 425  Var_46    H19  CCJ  OCI  CBY   -15.79  30.0  2
 425  Var_47    H20  CCJ  OCI  CBY  -132.86  30.0  2
 425  Var_48    H19  CCJ  CCK  CDF   -40.06  30.0  1
 425  Var_49    H20  CCJ  CCK  CDF    77.50  30.0  1
 425  Var_50    H26  CDJ  CDG  NDC    62.75  30.0  2
 425  Var_51    H27  CDJ  CDG  NDC   176.16  30.0  2
 425  Var_52    H29  CDM  CDI  NCX    64.26  30.0  3
 425  Var_53    H30  CDM  CDI  NCX   177.81  30.0  3
 425  Var_54    H36  CCP  CCQ  CDA   -58.82  30.0  3
 425  Var_55    H37  CCP  CCQ  CDA    59.49  30.0  3
 425  Var_56    H36  CCP  OCO  CAK    77.39  30.0  2
 425  Var_57    H37  CCP  OCO  CAK   -43.06  30.0  2
 425  Var_58    H56  CDL  CDH  NCS   178.17  30.0  2
 425  Var_59    H57  CDL  CDH  NCS    64.92  30.0  2
 425  Var_60    H63  CCM  CCN  CCV   -63.70  30.0  3
 425  Var_61    H64  CCM  CCN  CCV    54.77  30.0  3
 425  Var_62    H63  CCM  OCL  CBE    75.05  30.0  2
 425  Var_63    H64  CCM  OCL  CBE   -45.58  30.0  2
 425  Var_64    CDM  NDK  CDJ  CDG   167.71  30.0  3
 425  Var_65    CDL  NDK  CDJ  CDG   -67.82  30.0  3
 425  Var_66    CDI  CDM  NDK  CDJ   -68.31  30.0  3
 425  Var_67    CDH  CDL  NDK  CDJ   172.67  30.0  3
 425  Var_68    CDH  CDL  NDK  CDM   -63.55  30.0  3
 425  Var_69    CDL  NDK  CDM  CDI   168.10  30.0  3
 425  Var_70    H11  CBQ  CBP  NBR   125.84  30.0  3
 425  Var_71    H12  CBQ  CBP  NBR  -116.96  30.0  3
 425  Var_72    H13  CBQ  CBP  NBR     4.01  30.0  3
 425  Var_73    H11  CBQ  CBP  OBO   -55.14  30.0  3
 425  Var_74    H12  CBQ  CBP  OBO    62.06  30.0  3
 425  Var_75    H13  CBQ  CBP  OBO  -176.97  30.0  3
 425  Var_76    H21  CCK  CCJ  OCI    72.79  30.0  3
 425  Var_77    H22  CCK  CCJ  OCI   -44.15  30.0  3
 425  Var_78    H29  CDM  NDK  CDJ   171.59  30.0  3
 425  Var_79    H30  CDM  NDK  CDJ    54.12  30.0  3
 425  Var_80    H56  CDL  NDK  CDJ   -65.26  30.0  3
 425  Var_81    H57  CDL  NDK  CDJ    51.67  30.0  3
 425  Var_82    H24  CDG  CDJ  NDK    63.70  30.0  3
 425  Var_83    H25  CDG  CDJ  NDK  -178.62  30.0  3
 425  Var_84    H31  CDI  CDM  NDK    65.24  30.0  1
 425  Var_85    H32  CDI  CDM  NDK  -176.65  30.0  1
 425  Var_86    H58  CDH  CDL  NDK    65.51  30.0  3
 425  Var_87    H59  CDH  CDL  NDK  -176.42  30.0  3
 425  Var_88    H26  CDJ  NDK  CDM    46.93  30.0  2
 425  Var_89    H27  CDJ  NDK  CDM   -70.10  30.0  2
 425  Var_90    H56  CDL  NDK  CDM    58.53  30.0  3
 425  Var_91    H57  CDL  NDK  CDM   175.46  30.0  3
 425  Var_92    H34  CCQ  CCP  OCO    59.14  30.0  1
 425  Var_93    H35  CCQ  CCP  OCO   -58.29  30.0  1
 425  Var_94    H45  CAC  CAB  NAD   116.90  30.0  3
 425  Var_95    H46  CAC  CAB  NAD  -126.14  30.0  3
 425  Var_96    H47  CAC  CAB  NAD    -4.45  30.0  3
 425  Var_97    H45  CAC  CAB  OAA   -63.81  30.0  3
 425  Var_98    H46  CAC  CAB  OAA    53.15  30.0  3
 425  Var_99    H47  CAC  CAB  OAA   174.84  30.0  3
 425  Var_100   H26  CDJ  NDK  CDL   171.40  30.0  2
 425  Var_101   H27  CDJ  NDK  CDL    54.37  30.0  2
 425  Var_102   H29  CDM  NDK  CDL    48.00  30.0  3
 425  Var_103   H30  CDM  NDK  CDL   -69.47  30.0  3
 425  Var_104   H61  CCN  CCM  OCL    54.40  30.0  1
 425  Var_105   H62  CCN  CCM  OCL   -63.06  30.0  1
 425  Var_106   H72  CAW  CAV  NAX   122.28  30.0  3
 425  Var_107   H73  CAW  CAV  NAX  -120.66  30.0  3
 425  Var_108   H74  CAW  CAV  NAX     0.56  30.0  3
 425  Var_109   H72  CAW  CAV  OAU   -58.67  30.0  3
 425  Var_110   H73  CAW  CAV  OAU    58.39  30.0  3
 425  Var_111   H74  CAW  CAV  OAU   179.61  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
 425  chir_01  CCE  CCG  OCF  CCC  negativ
 425  chir_02  CCC  OCD  CCE  CBW  positiv
 425  chir_03  CBW  OBX  CBS  CCC  positiv
 425  chir_04  CBS  NBR  CBT  CBW  positiv
 425  chir_05  CBT  OBU  CBS  CBV  positiv
 425  chir_06  CBY  OBX  CBZ  CBV  negativ
 425  chir_07  CAK  OCO  CAH  OAJ  positiv
 425  chir_08  CAF  OAG  CAE  CAH  positiv
 425  chir_09  CAE  NAD  CAI  CAF  negativ
 425  chir_10  CAI  OAJ  CAO  CAE  negativ
 425  chir_11  CAO  OAP  CAI  CAQ  negativ
 425  chir_12  CAQ  OAR  CAO  CAS  negativ
 425  chir_13  CBE  OBD  CBB  CBF  positiv
 425  chir_14  CAZ  OBA  CAY  CBB  positiv
 425  chir_15  CAY  NAX  CBC  CAZ  negativ
 425  chir_16  CBC  OBD  CBI  CAY  negativ
 425  chir_17  CBI  OBJ  CBC  CBK  negativ
 425  chir_18  CBK  OBL  CBI  CBM  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
 425  plan-1  CCK  0.020
 425  plan-1  CDF  0.020
 425  plan-1  CDB  0.020
 425  plan-1  NDE  0.020
 425  plan-1  NDD  0.020
 425  plan-1  NDC  0.020
 425  plan-1  CDG  0.020
 425  plan-1  H23  0.020
 425  plan-2  CBY  0.020
 425  plan-2  CBZ  0.020
 425  plan-2  OCB  0.020
 425  plan-2  OCA  0.020
 425  plan-2  H18  0.020
 425  plan-3  CAK  0.020
 425  plan-3  CAL  0.020
 425  plan-3  OAN  0.020
 425  plan-3  OAM  0.020
 425  plan-3  H38  0.020
 425  plan-4  CBE  0.020
 425  plan-4  CBF  0.020
 425  plan-4  OBH  0.020
 425  plan-4  OBG  0.020
 425  plan-4  H65  0.020
 425  plan-5  CDI  0.020
 425  plan-5  NCX  0.020
 425  plan-5  CCW  0.020
 425  plan-5  NCY  0.020
 425  plan-5  NCZ  0.020
 425  plan-5  CDA  0.020
 425  plan-5  CCQ  0.020
 425  plan-5  H33  0.020
 425  plan-6  CDH  0.020
 425  plan-6  NCS  0.020
 425  plan-6  CCR  0.020
 425  plan-6  NCT  0.020
 425  plan-6  NCU  0.020
 425  plan-6  CCV  0.020
 425  plan-6  CCN  0.020
 425  plan-6  H60  0.020
 425  plan-7  CBS  0.020
 425  plan-7  NBR  0.020
 425  plan-7  CBP  0.020
 425  plan-7  OBO  0.020
 425  plan-7  CBQ  0.020
 425  plan-7  H10  0.020
 425  plan-8  CAE  0.020
 425  plan-8  NAD  0.020
 425  plan-8  CAB  0.020
 425  plan-8  CAC  0.020
 425  plan-8  OAA  0.020
 425  plan-8  H44  0.020
 425  plan-9  CAY  0.020
 425  plan-9  NAX  0.020
 425  plan-9  CAV  0.020
 425  plan-9  OAU  0.020
 425  plan-9  CAW  0.020
 425  plan-9  H71  0.020

