# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:46:06 2022
#   Inital geometry file: a 242 line input string
#   Ligand name: 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](C)O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC
#
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
 4M2  4M2  3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine  ligand  107  57  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4M2
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
 4M2  C4   C  CR56  0   0.514   10.4912   0.1764   0.3816
 4M2  C2   C  CR16  0   0.066   11.2875   1.1375   2.1865
 4M2  C6   C  CR6   0   0.525   12.8446   0.3954   0.6335
 4M2  C8   C  CR15  0   0.120   10.3432  -0.8095  -1.5584
 4M2  C5   C  CR56  0   0.008   11.7520  -0.0484  -0.1579
 4M2  N1   N  N     0  -0.498   12.5448   0.9877   1.8030
 4M2  CAC  C  CH3   0  -0.409   -9.4798   3.2526  -3.2663
 4M2  OBC  O  O2    0  -0.489  -10.5013   2.9613  -2.3454
 4M2  CCB  C  CH1   0   0.035  -10.2263   1.8752  -1.5010
 4M2  CBU  C  CH1   0  -0.034  -10.3780   0.5266  -2.2052
 4M2  OAL  O  OH1   0  -0.671  -11.6633   0.4744  -2.7711
 4M2  CCA  C  CH1   0   0.044  -11.1682   1.9580  -0.3043
 4M2  OBB  O  O2    0  -0.499  -10.8924   3.1233   0.4370
 4M2  CAB  C  CH3   0  -0.407  -11.9049   4.0998   0.4086
 4M2  CBR  C  CH1   0   0.020  -10.9729   0.7489   0.6188
 4M2  CAE  C  CH3   0  -0.691  -12.0105   0.6984   1.7205
 4M2  OBG  O  O2    0  -0.503  -11.0785  -0.4658  -0.1126
 4M2  CBY  C  CH1   0   0.262  -10.1931  -0.5992  -1.1845
 4M2  OBD  O  O2    0  -0.501   -8.8604  -0.5798  -0.7915
 4M2  CAV  C  CH2   0  -0.244   -8.4438  -1.6901  -0.0115
 4M2  CBK  C  C     0   0.139   -6.9529  -1.7133  -0.0332
 4M2  OBA  O  O2    0  -0.491   -6.4019  -1.9026  -1.2718
 4M2  CAA  C  CH3   0  -0.409   -5.8401  -0.7505  -1.8844
 4M2  CBL  C  CR5   0   0.345   -6.1786  -1.5989   1.0462
 4M2  OBE  O  O     0  -0.484   -4.8195  -1.6151   0.9153
 4M2  CBS  C  CR15  0  -0.078   -6.5529  -1.4081   2.4977
 4M2  OAJ  O  OH1   0  -0.651   -7.5849  -2.2664   2.8941
 4M2  CBT  C  CR15  0  -0.021   -5.2226  -1.6877   3.1962
 4M2  OAK  O  OH1   0  -0.657   -5.1325  -1.0094   4.4104
 4M2  CBX  C  CR15  0   0.237   -4.2213  -1.2403   2.1413
 4M2  OBF  O  O2    0  -0.483   -3.0155  -1.9036   2.2884
 4M2  CBN  C  CR6   0   0.367   -1.9098  -1.4252   1.6586
 4M2  CAS  C  CR16  0  -0.329   -0.6935  -1.9663   2.0655
 4M2  CAQ  C  CR16  0  -0.297    0.4866  -1.5386   1.4862
 4M2  CAR  C  CR16  0  -0.348   -1.9364  -0.4721   0.6451
 4M2  CAP  C  CR16  0  -0.287   -0.7448  -0.0569   0.0734
 4M2  CBM  C  CR6   0   0.099    0.4900  -0.5554   0.4913
 4M2  CAN  C  C1    0  -0.278    1.6991  -0.0646  -0.1683
 4M2  CBI  C  C     0  -0.043    2.9194   0.1334   0.3522
 4M2  CAD  C  CH3   0  -0.801    3.2830  -0.0487   1.7964
 4M2  CBJ  C  C     0   0.559    3.9718   0.6024  -0.6063
 4M2  OAH  O  O     0  -0.497    3.7202   0.9612  -1.7509
 4M2  NAZ  N  NH1   0  -0.681    5.2370   0.5849  -0.1421
 4M2  CBZ  C  CR15  0  -0.129    6.3347   1.0949  -0.9270
 4M2  CBV  C  CR15  0  -0.048    7.6174   1.0995  -0.0922
 4M2  OAM  O  OH1   0  -0.671    7.3901   1.4065   1.2460
 4M2  CBW  C  CR15  0  -0.045    6.7303   0.1498  -2.0649
 4M2  CAU  C  CH2   0  -0.150    7.4841   0.8590  -3.1746
 4M2  OAI  O  OH1   0  -0.664    7.9003  -0.1056  -4.1078
 4M2  OBH  O  O     0  -0.480    7.5306  -0.8523  -1.4359
 4M2  CCC  C  CR15  0   0.205    8.1618  -0.3319  -0.3184
 4M2  N9   N  NR5   0  -0.547    9.6057  -0.3156  -0.5235
 4M2  N7   N  N     0  -0.469   11.6247  -0.6671  -1.3787
 4M2  N3   N  N     0  -0.515   10.1940   0.7654   1.5425
 4M2  N6   N  NT    0  -0.461   14.1407   0.2710   0.3277
 4M2  CAG  C  CH3   0  -0.549   14.6223  -0.1997  -0.9545
 4M2  CAF  C  CH3   0  -0.518   15.1452   0.8135   1.2229
 4M2  H1   H  HCR6  0   0.257   11.1387   1.6302   3.1411
 4M2  H2   H  HCR5  0   0.294    9.8807  -1.2459  -2.4294
 4M2  H3   H  HCH3  0   0.237   -9.7357   4.1900  -3.7589
 4M2  H4   H  HCH3  0   0.205   -8.5088   3.3765  -2.7721
 4M2  H5   H  HCH3  0   0.210   -9.3687   2.4845  -4.0393
 4M2  H6   H  HCH1  0   0.220   -9.1931   1.9448  -1.1270
 4M2  H7   H  HCH1  0   0.236   -9.6021   0.4149  -2.9746
 4M2  H8   H  HOH1  0   0.456  -11.7189  -0.3039  -3.3345
 4M2  H9   H  HCH1  0   0.222  -12.2070   1.9603  -0.6632
 4M2  H10  H  HCH3  0   0.205  -12.8380   3.7418   0.8578
 4M2  H11  H  HCH3  0   0.230  -11.5557   4.9520   0.9913
 4M2  H12  H  HCH3  0   0.212  -12.1230   4.4435  -0.6064
 4M2  H13  H  HCH1  0   0.216   -9.9764   0.8264   1.0758
 4M2  H14  H  HCH3  0   0.227  -13.0202   0.6405   1.3101
 4M2  H15  H  HCH3  0   0.242  -11.8511  -0.1673   2.3643
 4M2  H16  H  HCH3  0   0.239  -11.9462   1.5878   2.3454
 4M2  H17  H  HCH1  0   0.236  -10.4463  -1.5685  -1.6400
 4M2  H18  H  HCH2  0   0.237   -8.8210  -1.6264   1.0098
 4M2  H19  H  HCH2  0   0.223   -8.8392  -2.6176  -0.4496
 4M2  H20  H  HCH3  0   0.233   -5.5669  -1.0325  -2.9001
 4M2  H21  H  HCH3  0   0.218   -6.5541   0.0736  -1.9304
 4M2  H22  H  HCH3  0   0.221   -4.9405  -0.4082  -1.3691
 4M2  H23  H  HCR5  0   0.261   -6.8238  -0.3559   2.6673
 4M2  H24  H  HOH1  0   0.464   -7.9847  -1.9125   3.6948
 4M2  H25  H  HCR5  0   0.254   -5.1245  -2.7759   3.3173
 4M2  H26  H  HOH1  0   0.464   -4.4462  -1.4175   4.9467
 4M2  H27  H  HCR5  0   0.242   -4.0735  -0.1513   2.1710
 4M2  H28  H  HCR6  0   0.272   -0.6778  -2.7294   2.8330
 4M2  H29  H  HCR6  0   0.274    1.4126  -2.0015   1.7994
 4M2  H30  H  HCR6  0   0.293   -2.8626  -0.0565   0.2727
 4M2  H31  H  HCR6  0   0.264   -0.7810   0.6801  -0.7195
 4M2  H32  H  H     0   0.261    1.5694   0.1912  -1.2150
 4M2  H33  H  HCH3  0   0.259    3.8687  -0.9559   1.9666
 4M2  H34  H  HCH3  0   0.256    3.8701   0.7958   2.1639
 4M2  H35  H  HCH3  0   0.273    2.3997  -0.1096   2.4275
 4M2  H36  H  HNH1  0   0.412    5.4138   0.3804   0.8282
 4M2  H37  H  HCR5  0   0.291    6.0991   2.0952  -1.3003
 4M2  H38  H  HCR5  0   0.262    8.3058   1.8186  -0.5546
 4M2  H39  H  HOH1  0   0.464    8.2516   1.3124   1.6930
 4M2  H40  H  HCR5  0   0.277    5.8654  -0.3575  -2.4937
 4M2  H41  H  HCH2  0   0.220    6.8033   1.5968  -3.6192
 4M2  H42  H  HCH2  0   0.201    8.3372   1.4197  -2.7686
 4M2  H43  H  HOH1  0   0.461    8.4347   0.3342  -4.7751
 4M2  H44  H  HCR5  0   0.278    7.9628  -0.9661   0.5527
 4M2  H45  H  HCH3  0   0.242   15.0386   0.6255  -1.5372
 4M2  H46  H  HCH3  0   0.247   15.4103  -0.9369  -0.8007
 4M2  H47  H  HCH3  0   0.279   13.8273  -0.6594  -1.5295
 4M2  H48  H  HCH3  0   0.252   14.9716   0.5051   2.2508
 4M2  H49  H  HCH3  0   0.247   16.1170   0.4393   0.9102
 4M2  H50  H  HCH3  0   0.241   15.1718   1.9048   1.1923

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
 4M2  CAC  OBC  single    1.406  0.020  1.406
 4M2  OBC  CCB  single    1.403  0.020  1.403
 4M2  CCB  CBU  single    1.529  0.020  1.529
 4M2  CCB  CCA  single    1.525  0.020  1.525
 4M2  CBU  OAL  single    1.405  0.020  1.405
 4M2  CBU  CBY  single    1.531  0.020  1.531
 4M2  CAB  OBB  single    1.407  0.020  1.407
 4M2  OAJ  CBS  single    1.400  0.020  1.400
 4M2  OBD  CBY  single    1.390  0.020  1.390
 4M2  OBD  CAV  single    1.419  0.020  1.419
 4M2  OBB  CCA  single    1.408  0.020  1.408
 4M2  OBE  CBL  single    1.365  0.020  1.365
 4M2  OBE  CBX  single    1.415  0.020  1.415
 4M2  CCA  CBR  single    1.534  0.020  1.534
 4M2  CBY  OBG  single    1.397  0.020  1.397
 4M2  OBA  CBK  single    1.369  0.020  1.369
 4M2  OBA  CAA  single    1.421  0.020  1.421
 4M2  CBL  CBK  double    1.333  0.020  1.333
 4M2  CBL  CBS  single    1.511  0.020  1.511
 4M2  CBK  CAV  single    1.491  0.020  1.491
 4M2  CBT  CBS  single    1.528  0.020  1.528
 4M2  CBT  CBX  single    1.522  0.020  1.522
 4M2  CBT  OAK  single    1.394  0.020  1.394
 4M2  CBX  OBF  single    1.384  0.020  1.384
 4M2  OBF  CBN  single    1.359  0.020  1.359
 4M2  CBR  OBG  single    1.422  0.020  1.422
 4M2  CBR  CAE  single    1.514  0.020  1.514
 4M2  CAR  CBN  aromatic  1.392  0.020  1.392
 4M2  CAR  CAP  aromatic  1.385  0.020  1.385
 4M2  CAD  CBI  single    1.500  0.020  1.500
 4M2  CBN  CAS  aromatic  1.392  0.020  1.392
 4M2  CAP  CBM  aromatic  1.396  0.020  1.396
 4M2  CAS  CAQ  aromatic  1.382  0.020  1.382
 4M2  CBM  CAQ  aromatic  1.399  0.020  1.399
 4M2  CBM  CAN  single    1.462  0.020  1.462
 4M2  CBI  CAN  double    1.341  0.020  1.341
 4M2  CBI  CBJ  single    1.499  0.020  1.499
 4M2  OAH  CBJ  double    1.226  0.020  1.226
 4M2  CBJ  NAZ  single    1.348  0.020  1.348
 4M2  NAZ  CBZ  single    1.443  0.020  1.443
 4M2  CBZ  CBV  single    1.530  0.020  1.530
 4M2  CBZ  CBW  single    1.531  0.020  1.531
 4M2  CBV  OAM  single    1.392  0.020  1.392
 4M2  CBV  CCC  single    1.548  0.020  1.548
 4M2  OAI  CAU  single    1.405  0.020  1.405
 4M2  CAU  CBW  single    1.517  0.020  1.517
 4M2  CBW  OBH  single    1.428  0.020  1.428
 4M2  C8   N7   aromatic  1.302  0.020  1.302
 4M2  C8   N9   aromatic  1.363  0.020  1.363
 4M2  N7   C5   aromatic  1.375  0.020  1.375
 4M2  CAG  N6   single    1.448  0.020  1.448
 4M2  CCC  OBH  single    1.385  0.020  1.385
 4M2  CCC  N9   single    1.459  0.020  1.459
 4M2  N9   C4   aromatic  1.358  0.020  1.358
 4M2  C5   C4   aromatic  1.390  0.020  1.390
 4M2  C5   C6   aromatic  1.420  0.020  1.420
 4M2  C4   N3   aromatic  1.335  0.020  1.335
 4M2  N6   C6   single    1.337  0.020  1.337
 4M2  N6   CAF  single    1.451  0.020  1.451
 4M2  C6   N1   aromatic  1.345  0.020  1.345
 4M2  N3   C2   aromatic  1.322  0.020  1.322
 4M2  N1   C2   aromatic  1.323  0.020  1.323
 4M2  C2   H1   single    0.930  0.020  1.080
 4M2  C8   H2   single    0.930  0.020  1.080
 4M2  CAC  H3   single    0.970  0.020  1.090
 4M2  CAC  H4   single    0.970  0.020  1.090
 4M2  CAC  H5   single    0.970  0.020  1.090
 4M2  CCB  H6   single    0.970  0.020  1.090
 4M2  CBU  H7   single    0.970  0.020  1.090
 4M2  OAL  H8   single    0.850  0.020  0.980
 4M2  CCA  H9   single    0.970  0.020  1.090
 4M2  CAB  H10  single    0.970  0.020  1.090
 4M2  CAB  H11  single    0.970  0.020  1.090
 4M2  CAB  H12  single    0.970  0.020  1.090
 4M2  CBR  H13  single    0.970  0.020  1.090
 4M2  CAE  H14  single    0.970  0.020  1.090
 4M2  CAE  H15  single    0.970  0.020  1.090
 4M2  CAE  H16  single    0.970  0.020  1.090
 4M2  CBY  H17  single    0.970  0.020  1.090
 4M2  CAV  H18  single    0.970  0.020  1.090
 4M2  CAV  H19  single    0.970  0.020  1.090
 4M2  CAA  H20  single    0.970  0.020  1.090
 4M2  CAA  H21  single    0.970  0.020  1.090
 4M2  CAA  H22  single    0.970  0.020  1.090
 4M2  CBS  H23  single    0.970  0.020  1.090
 4M2  OAJ  H24  single    0.850  0.020  0.980
 4M2  CBT  H25  single    0.970  0.020  1.090
 4M2  OAK  H26  single    0.850  0.020  0.980
 4M2  CBX  H27  single    0.970  0.020  1.090
 4M2  CAS  H28  single    0.930  0.020  1.080
 4M2  CAQ  H29  single    0.930  0.020  1.080
 4M2  CAR  H30  single    0.930  0.020  1.080
 4M2  CAP  H31  single    0.930  0.020  1.080
 4M2  CAN  H32  single    0.930  0.020  1.080
 4M2  CAD  H33  single    0.970  0.020  1.090
 4M2  CAD  H34  single    0.970  0.020  1.090
 4M2  CAD  H35  single    0.970  0.020  1.090
 4M2  NAZ  H36  single    0.860  0.020  1.020
 4M2  CBZ  H37  single    0.970  0.020  1.090
 4M2  CBV  H38  single    0.970  0.020  1.090
 4M2  OAM  H39  single    0.850  0.020  0.980
 4M2  CBW  H40  single    0.970  0.020  1.090
 4M2  CAU  H41  single    0.970  0.020  1.090
 4M2  CAU  H42  single    0.970  0.020  1.090
 4M2  OAI  H43  single    0.850  0.020  0.980
 4M2  CCC  H44  single    0.970  0.020  1.090
 4M2  CAG  H45  single    0.970  0.020  1.090
 4M2  CAG  H46  single    0.970  0.020  1.090
 4M2  CAG  H47  single    0.970  0.020  1.090
 4M2  CAF  H48  single    0.970  0.020  1.090
 4M2  CAF  H49  single    0.970  0.020  1.090
 4M2  CAF  H50  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
 4M2  N3   C4   N9   126.44  3.000
 4M2  N3   C4   C5   127.65  3.000
 4M2  N9   C4   C5   105.91  3.000
 4M2  H1   C2   N3   116.29  3.000
 4M2  H1   C2   N1   115.91  3.000
 4M2  N3   C2   N1   127.79  3.000
 4M2  N6   C6   N1   117.12  3.000
 4M2  N1   C6   C5   116.79  3.000
 4M2  N6   C6   C5   126.09  3.000
 4M2  H2   C8   N7   125.30  3.000
 4M2  H2   C8   N9   121.85  3.000
 4M2  N7   C8   N9   112.83  3.000
 4M2  N7   C5   C6   134.97  3.000
 4M2  C6   C5   C4   115.54  3.000
 4M2  N7   C5   C4   109.49  3.000
 4M2  C6   N1   C2   120.92  3.000
 4M2  H5   CAC  H4   107.91  3.000
 4M2  H5   CAC  H3   107.94  3.000
 4M2  H4   CAC  H3   108.33  3.000
 4M2  H5   CAC  OBC  113.00  3.000
 4M2  H4   CAC  OBC  111.82  3.000
 4M2  H3   CAC  OBC  107.69  3.000
 4M2  CCB  OBC  CAC  114.34  3.000
 4M2  H6   CCB  CCA  108.03  3.000
 4M2  H6   CCB  CBU  107.78  3.000
 4M2  CCA  CCB  CBU  110.36  3.000
 4M2  H6   CCB  OBC  109.85  3.000
 4M2  CCA  CCB  OBC  108.01  3.000
 4M2  CBU  CCB  OBC  112.72  3.000
 4M2  H7   CBU  CBY  107.88  3.000
 4M2  H7   CBU  OAL  111.12  3.000
 4M2  CBY  CBU  OAL  110.59  3.000
 4M2  H7   CBU  CCB  110.01  3.000
 4M2  CBY  CBU  CCB  109.24  3.000
 4M2  OAL  CBU  CCB  108.00  3.000
 4M2  H8   OAL  CBU  108.58  3.000
 4M2  H9   CCA  CBR  108.58  3.000
 4M2  H9   CCA  OBB  110.80  3.000
 4M2  CBR  CCA  OBB  108.09  3.000
 4M2  H9   CCA  CCB  109.13  3.000
 4M2  CBR  CCA  CCB  110.54  3.000
 4M2  OBB  CCA  CCB  109.69  3.000
 4M2  CAB  OBB  CCA  115.01  3.000
 4M2  H12  CAB  H11  108.32  3.000
 4M2  H12  CAB  H10  108.27  3.000
 4M2  H11  CAB  H10  108.01  3.000
 4M2  H12  CAB  OBB  112.36  3.000
 4M2  H11  CAB  OBB  107.54  3.000
 4M2  H10  CAB  OBB  112.20  3.000
 4M2  H13  CBR  OBG  109.96  3.000
 4M2  H13  CBR  CAE  108.73  3.000
 4M2  OBG  CBR  CAE  107.15  3.000
 4M2  H13  CBR  CCA  108.07  3.000
 4M2  CAE  CBR  CCA  112.14  3.000
 4M2  OBG  CBR  CCA  110.76  3.000
 4M2  H16  CAE  H15  107.52  3.000
 4M2  H16  CAE  H14  108.29  3.000
 4M2  H15  CAE  H14  108.36  3.000
 4M2  H16  CAE  CBR  110.48  3.000
 4M2  H15  CAE  CBR  110.84  3.000
 4M2  H14  CAE  CBR  111.22  3.000
 4M2  CBY  OBG  CBR  115.43  3.000
 4M2  H17  CBY  OBD  110.49  3.000
 4M2  H17  CBY  OBG  104.83  3.000
 4M2  OBD  CBY  OBG  112.93  3.000
 4M2  H17  CBY  CBU  110.12  3.000
 4M2  OBG  CBY  CBU  111.40  3.000
 4M2  OBD  CBY  CBU  107.11  3.000
 4M2  CAV  OBD  CBY  115.21  3.000
 4M2  H19  CAV  H18  107.34  3.000
 4M2  H19  CAV  CBK  109.92  3.000
 4M2  H18  CAV  CBK  111.12  3.000
 4M2  H19  CAV  OBD  109.59  3.000
 4M2  H18  CAV  OBD  111.56  3.000
 4M2  CBK  CAV  OBD  107.31  3.000
 4M2  CBL  CBK  OBA  120.71  3.000
 4M2  CBL  CBK  CAV  124.57  3.000
 4M2  OBA  CBK  CAV  114.70  3.000
 4M2  CAA  OBA  CBK  115.93  3.000
 4M2  H22  CAA  H21  108.80  3.000
 4M2  H22  CAA  H20  108.34  3.000
 4M2  H21  CAA  H20  108.68  3.000
 4M2  H22  CAA  OBA  112.12  3.000
 4M2  H21  CAA  OBA  111.83  3.000
 4M2  H20  CAA  OBA  106.94  3.000
 4M2  CBS  CBL  OBE  109.88  3.000
 4M2  CBS  CBL  CBK  130.14  3.000
 4M2  OBE  CBL  CBK  119.96  3.000
 4M2  CBX  OBE  CBL  109.55  3.000
 4M2  H23  CBS  CBT  108.60  3.000
 4M2  H23  CBS  OAJ  111.20  3.000
 4M2  CBT  CBS  OAJ  113.59  3.000
 4M2  H23  CBS  CBL  109.26  3.000
 4M2  CBT  CBS  CBL  101.55  3.000
 4M2  OAJ  CBS  CBL  112.16  3.000
 4M2  H24  OAJ  CBS  108.44  3.000
 4M2  H25  CBT  CBX  107.98  3.000
 4M2  H25  CBT  OAK  112.33  3.000
 4M2  CBX  CBT  OAK  114.73  3.000
 4M2  H25  CBT  CBS  108.01  3.000
 4M2  OAK  CBT  CBS  111.43  3.000
 4M2  CBX  CBT  CBS  101.67  3.000
 4M2  H26  OAK  CBT  108.99  3.000
 4M2  H27  CBX  OBF  110.78  3.000
 4M2  H27  CBX  CBT  111.16  3.000
 4M2  OBF  CBX  CBT  111.02  3.000
 4M2  H27  CBX  OBE  110.04  3.000
 4M2  OBF  CBX  OBE  109.48  3.000
 4M2  CBT  CBX  OBE  104.16  3.000
 4M2  CBN  OBF  CBX  119.38  3.000
 4M2  CAR  CBN  CAS  119.72  3.000
 4M2  CAS  CBN  OBF  116.01  3.000
 4M2  CAR  CBN  OBF  124.26  3.000
 4M2  H28  CAS  CAQ  120.19  3.000
 4M2  H28  CAS  CBN  119.60  3.000
 4M2  CAQ  CAS  CBN  120.21  3.000
 4M2  H29  CAQ  CBM  120.31  3.000
 4M2  H29  CAQ  CAS  118.50  3.000
 4M2  CBM  CAQ  CAS  121.17  3.000
 4M2  H30  CAR  CAP  118.65  3.000
 4M2  H30  CAR  CBN  122.04  3.000
 4M2  CAP  CAR  CBN  119.30  3.000
 4M2  H31  CAP  CBM  119.46  3.000
 4M2  H31  CAP  CAR  118.51  3.000
 4M2  CBM  CAP  CAR  122.03  3.000
 4M2  CAN  CBM  CAP  118.47  3.000
 4M2  CAN  CBM  CAQ  123.97  3.000
 4M2  CAP  CBM  CAQ  117.51  3.000
 4M2  H32  CAN  CBI  116.63  3.000
 4M2  H32  CAN  CBM  114.54  3.000
 4M2  CBI  CAN  CBM  128.82  3.000
 4M2  CBJ  CBI  CAD  118.91  3.000
 4M2  CBJ  CBI  CAN  115.90  3.000
 4M2  CAD  CBI  CAN  125.17  3.000
 4M2  H35  CAD  H34  106.54  3.000
 4M2  H35  CAD  H33  107.37  3.000
 4M2  H34  CAD  H33  107.53  3.000
 4M2  H35  CAD  CBI  111.63  3.000
 4M2  H34  CAD  CBI  111.12  3.000
 4M2  H33  CAD  CBI  112.36  3.000
 4M2  NAZ  CBJ  OAH  121.21  3.000
 4M2  NAZ  CBJ  CBI  115.78  3.000
 4M2  OAH  CBJ  CBI  123.00  3.000
 4M2  H36  NAZ  CBZ  117.53  3.000
 4M2  H36  NAZ  CBJ  119.95  3.000
 4M2  CBZ  NAZ  CBJ  121.49  3.000
 4M2  H37  CBZ  CBW  111.51  3.000
 4M2  H37  CBZ  CBV  111.35  3.000
 4M2  CBW  CBZ  CBV  100.99  3.000
 4M2  H37  CBZ  NAZ  110.20  3.000
 4M2  CBW  CBZ  NAZ  112.50  3.000
 4M2  CBV  CBZ  NAZ  110.01  3.000
 4M2  H38  CBV  CCC  108.89  3.000
 4M2  H38  CBV  OAM  111.28  3.000
 4M2  CCC  CBV  OAM  113.70  3.000
 4M2  H38  CBV  CBZ  107.33  3.000
 4M2  CCC  CBV  CBZ  102.25  3.000
 4M2  OAM  CBV  CBZ  112.85  3.000
 4M2  H39  OAM  CBV  105.97  3.000
 4M2  H40  CBW  OBH  106.93  3.000
 4M2  H40  CBW  CAU  108.90  3.000
 4M2  OBH  CBW  CAU  111.81  3.000
 4M2  H40  CBW  CBZ  111.99  3.000
 4M2  OBH  CBW  CBZ  104.51  3.000
 4M2  CAU  CBW  CBZ  112.54  3.000
 4M2  H42  CAU  H41  106.75  3.000
 4M2  H42  CAU  OAI  111.45  3.000
 4M2  H41  CAU  OAI  112.09  3.000
 4M2  H42  CAU  CBW  110.74  3.000
 4M2  H41  CAU  CBW  107.59  3.000
 4M2  OAI  CAU  CBW  108.17  3.000
 4M2  H43  OAI  CAU  108.15  3.000
 4M2  CCC  OBH  CBW  110.31  3.000
 4M2  H44  CCC  N9   107.34  3.000
 4M2  H44  CCC  OBH  109.95  3.000
 4M2  N9   CCC  OBH  109.99  3.000
 4M2  H44  CCC  CBV  110.80  3.000
 4M2  N9   CCC  CBV  111.00  3.000
 4M2  OBH  CCC  CBV  107.76  3.000
 4M2  CCC  N9   C8   129.66  3.000
 4M2  CCC  N9   C4   123.76  3.000
 4M2  C8   N9   C4   106.52  3.000
 4M2  C5   N7   C8   105.25  3.000
 4M2  C2   N3   C4   111.31  3.000
 4M2  CAF  N6   CAG  115.95  3.000
 4M2  CAF  N6   C6   119.68  3.000
 4M2  CAG  N6   C6   123.70  3.000
 4M2  H47  CAG  H46  108.57  3.000
 4M2  H47  CAG  H45  108.47  3.000
 4M2  H46  CAG  H45  108.09  3.000
 4M2  H47  CAG  N6   111.33  3.000
 4M2  H46  CAG  N6   109.59  3.000
 4M2  H45  CAG  N6   110.69  3.000
 4M2  H50  CAF  H49  108.31  3.000
 4M2  H50  CAF  H48  108.29  3.000
 4M2  H49  CAF  H48  108.48  3.000
 4M2  H50  CAF  N6   111.92  3.000
 4M2  H49  CAF  N6   108.23  3.000
 4M2  H48  CAF  N6   111.52  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
 4M2  CONST_01  N7   C8   N9   C4      0.00   0.0  0
 4M2  CONST_02  C8   N7   C5   C4      0.00   0.0  0
 4M2  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 4M2  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 4M2  CONST_05  N9   C4   N3   C2    180.00   0.0  0
 4M2  CONST_06  C5   C4   N3   C2      0.00   0.0  0
 4M2  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 4M2  CONST_08  C8   N7   C5   C6    180.00   0.0  0
 4M2  CONST_09  N9   C4   C5   C6    180.00   0.0  0
 4M2  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 4M2  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 4M2  CONST_12  C5   C4   N9   C8      0.00   0.0  0
 4M2  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 4M2  CONST_14  N9   C8   N7   C5      0.00   0.0  0
 4M2  CONST_15  N7   C5   C6   N1    180.00   0.0  0
 4M2  CONST_16  CBM  CAP  CAR  CBN     0.00   0.0  0
 4M2  CONST_17  CBM  CAQ  CAS  CBN     0.00   0.0  0
 4M2  CONST_18  CAP  CAR  CBN  CAS     0.00   0.0  0
 4M2  CONST_19  CAP  CBM  CAQ  CAS     0.00   0.0  0
 4M2  CONST_20  CAR  CBN  CAS  CAQ     0.00   0.0  0
 4M2  CONST_21  CAR  CAP  CBM  CAQ     0.00   0.0  0
 4M2  CONST_22  N7   C5   C4   N9      0.00   0.0  0
 4M2  CONST_23  N3   C4   C5   N7    180.00   0.0  0
 4M2  CONST_24  CCC  N9   C4   C5    180.00   0.0  0
 4M2  CONST_25  N7   C8   N9   CCC   180.00   0.0  0
 4M2  CONST_26  N3   C4   N9   CCC     0.00   0.0  0
 4M2  CONST_27  N6   C6   C5   C4    180.00   0.0  0
 4M2  CONST_28  N6   C6   N1   C2    180.00   0.0  0
 4M2  CONST_29  CAP  CAR  CBN  OBF   180.00   0.0  0
 4M2  CONST_30  CAQ  CAS  CBN  OBF   180.00   0.0  0
 4M2  CONST_31  CAN  CBM  CAQ  CAS   180.00   0.0  0
 4M2  CONST_32  CAN  CBM  CAP  CAR   180.00   0.0  0
 4M2  CONST_33  N6   C6   C5   N7      0.00   0.0  0
 4M2  CONST_34  H2   C8   N9   C4    180.00   0.0  0
 4M2  CONST_35  H1   C2   N3   C4    180.00   0.0  0
 4M2  CONST_36  H31  CAP  CAR  CBN   180.00   0.0  0
 4M2  CONST_37  H29  CAQ  CAS  CBN   180.00   0.0  0
 4M2  CONST_38  H30  CAR  CBN  CAS   180.00   0.0  0
 4M2  CONST_39  H28  CAS  CBN  CAR   180.00   0.0  0
 4M2  CONST_40  CAG  N6   C6   C5      0.00   0.0  0
 4M2  CONST_41  CAF  N6   C6   C5    180.00   0.0  0
 4M2  CONST_42  CAG  N6   C6   N1    180.00   0.0  0
 4M2  CONST_43  CAF  N6   C6   N1      0.00   0.0  0
 4M2  CONST_44  CBZ  NAZ  CBJ  CBI   180.00   0.0  0
 4M2  CONST_45  CBZ  NAZ  CBJ  OAH     0.00   0.0  0
 4M2  CONST_46  H36  NAZ  CBJ  CBI     0.00   0.0  0
 4M2  Var_01    CAR  CBN  OBF  CBX   -14.07  30.0  2
 4M2  Var_02    OBE  CBL  CBK  CAV  -179.14  30.0  2
 4M2  Var_03    CBI  CAN  CBM  CAQ   -36.37  30.0  2
 4M2  Var_04    CAD  CBI  CAN  CBM    -3.59   0.0  2
 4M2  Var_05    CBK  CAV  OBD  CBY   163.40  30.0  3
 4M2  Var_06    CBL  CBK  CAV  OBD   118.85  30.0  1
 4M2  Var_07    H45  CAG  N6   C6    106.79  30.0  3
 4M2  Var_08    H48  CAF  N6   C6     49.38  30.0  3
 4M2  Var_09    H3   CAC  OBC  CCB  -171.77  30.0  3
 4M2  Var_10    H10  CAB  OBB  CCA    63.00  30.0  3
 4M2  Var_11    OAH  CBJ  CBI  CAN     9.57  30.0  2
 4M2  Var_12    H20  CAA  OBA  CBK  -172.74  30.0  3
 4M2  Var_13    H33  CAD  CBI  CAN   105.83  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
 4M2  chir_01  CCB  OBC  CBU  CCA  positiv
 4M2  chir_02  CBU  OAL  CCB  CBY  negativ
 4M2  chir_03  CCA  OBB  CBR  CCB  positiv
 4M2  chir_04  CBR  OBG  CCA  CAE  negativ
 4M2  chir_05  CBY  OBD  OBG  CBU  negativ
 4M2  chir_06  CBS  OAJ  CBL  CBT  positiv
 4M2  chir_07  CBT  OAK  CBS  CBX  negativ
 4M2  chir_08  CBX  OBF  OBE  CBT  negativ
 4M2  chir_09  CBZ  NAZ  CBV  CBW  negativ
 4M2  chir_10  CBV  OAM  CCC  CBZ  negativ
 4M2  chir_11  CBW  OBH  CAU  CBZ  positiv
 4M2  chir_12  CCC  OBH  N9   CBV  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
 4M2  plan-1  C6   0.020
 4M2  plan-1  N6   0.020
 4M2  plan-1  CAG  0.020
 4M2  plan-1  CAF  0.020
 4M2  plan-2  CBI  0.020
 4M2  plan-2  CBJ  0.020
 4M2  plan-2  OAH  0.020
 4M2  plan-2  NAZ  0.020
 4M2  plan-2  CBZ  0.020
 4M2  plan-2  H36  0.020
 4M2  plan-3  OBF  0.020
 4M2  plan-3  CBN  0.020
 4M2  plan-3  CAS  0.020
 4M2  plan-3  CAQ  0.020
 4M2  plan-3  CAR  0.020
 4M2  plan-3  CAP  0.020
 4M2  plan-3  CBM  0.020
 4M2  plan-3  CAN  0.020
 4M2  plan-3  H28  0.020
 4M2  plan-3  H29  0.020
 4M2  plan-3  H30  0.020
 4M2  plan-3  H31  0.020
 4M2  plan-4  C4   0.020
 4M2  plan-4  C2   0.020
 4M2  plan-4  C6   0.020
 4M2  plan-4  C8   0.020
 4M2  plan-4  C5   0.020
 4M2  plan-4  N1   0.020
 4M2  plan-4  CCC  0.020
 4M2  plan-4  N9   0.020
 4M2  plan-4  N7   0.020
 4M2  plan-4  N3   0.020
 4M2  plan-4  N6   0.020
 4M2  plan-4  H1   0.020
 4M2  plan-4  H2   0.020
 4M2  plan-5  CBM  0.020
 4M2  plan-5  CAN  0.020
 4M2  plan-5  CBI  0.020
 4M2  plan-5  CAD  0.020
 4M2  plan-5  CBJ  0.020
 4M2  plan-5  H32  0.020

