# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 19:34:54 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O"
#
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
 M2J  M2J  6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose  saccharide  113  58  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M2J
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
 M2J  C4   C  CH1   0  -0.024    6.1797   3.3504   1.1157
 M2J  C5   C  CH1   0  -0.010    4.8951   3.8091   0.4228
 M2J  C6   C  CH2   0  -0.163    5.0570   5.1419  -0.2733
 M2J  C3   C  CH1   0   0.017    5.9202   1.9806   1.7437
 M2J  OAI  O  OH1   0  -0.672    5.9563  -1.6127   3.5130
 M2J  CAB  C  CH1   0  -0.034    5.6570  -2.2629   2.3005
 M2J  CAC  C  CH1   0   0.011    4.2605  -2.8828   2.3176
 M2J  OAJ  O  OH1   0  -0.674    4.1235  -3.8219   3.3557
 M2J  CAD  C  CH1   0   0.006    3.9717  -3.5558   0.9840
 M2J  OAK  O  OH1   0  -0.676    4.8280  -4.6658   0.8431
 M2J  CAE  C  CH1   0  -0.009    4.1557  -2.5170  -0.1228
 M2J  CAF  C  CH3   0  -0.720    3.9331  -3.0721  -1.5135
 M2J  OAG  O  O2    0  -0.494    5.4689  -1.9662  -0.0880
 M2J  CAA  C  CH1   0   0.236    5.8115  -1.3259   1.0990
 M2J  O2   O  O2    0  -0.516    5.0188  -0.2003   1.3523
 M2J  C2   C  CH1   0   0.000    5.3843   0.9963   0.7052
 M2J  O3   O  OH1   0  -0.661    7.0663   1.4197   2.3229
 M2J  O4   O  OH1   0  -0.671    7.2560   3.2345   0.2171
 M2J  O6   O  OH1   0  -0.667    3.7952   5.5887  -0.7062
 M2J  O5   O  O2    0  -0.481    4.4969   2.8492  -0.5323
 M2J  C1   C  CH1   0   0.310    4.1560   1.6151   0.0365
 M2J  O1   O  O2    0  -0.497    3.7237   0.7761  -0.9698
 M2J  CAY  C  CH1   0   0.022    2.4820   1.0855  -1.5666
 M2J  CAX  C  CH1   0  -0.162    1.3751   0.1881  -1.0090
 M2J  NBJ  N  NH1   0  -0.640    1.1360   0.4554   0.3837
 M2J  CBC  C  C     0   0.560    0.8936  -0.5014   1.3060
 M2J  OBI  O  O     0  -0.495    0.9975  -1.6962   1.0794
 M2J  CBD  C  CH3   0  -0.779    0.5559   0.0188   2.6802
 M2J  CAZ  C  CH1   0   0.013    2.6165   0.8891  -3.0741
 M2J  OBF  O  OH1   0  -0.656    3.5358   1.8339  -3.5533
 M2J  CBA  C  CH1   0  -0.026    1.2423   1.0542  -3.7424
 M2J  CBB  C  CH2   0  -0.162    1.2933   0.7775  -5.2288
 M2J  OBH  O  OH1   0  -0.665    0.0235   1.0274  -5.7793
 M2J  OBG  O  O2    0  -0.488    0.3190   0.1520  -3.1710
 M2J  CAW  C  CH1   0   0.351    0.0887   0.3973  -1.8120
 M2J  OBE  O  O2    0  -0.497   -0.8543  -0.4936  -1.3601
 M2J  CBM  C  CH1   0  -0.025   -2.2119  -0.1158  -1.4481
 M2J  CBL  C  CH1   0   0.004   -2.9082  -0.6126  -0.1917
 M2J  OBR  O  OH1   0  -0.651   -2.3736   0.0815   0.9053
 M2J  CBN  C  CH1   0   0.005   -2.8554  -0.6886  -2.7140
 M2J  OBU  O  OH1   0  -0.670   -2.6114  -2.0678  -2.8336
 M2J  CBO  C  CH1   0  -0.019   -4.3605  -0.4535  -2.6606
 M2J  CBP  C  CH2   0  -0.154   -5.0761  -1.0557  -3.8507
 M2J  OBT  O  OH1   0  -0.668   -6.4052  -0.5929  -3.8600
 M2J  OBS  O  O2    0  -0.476   -4.9117  -0.9923  -1.4767
 M2J  CBK  C  CH1   0   0.288   -4.4117  -0.3625  -0.3322
 M2J  OBQ  O  O2    0  -0.513   -5.0310  -0.8947   0.7807
 M2J  CBY  C  CH1   0   0.016   -6.3212  -0.4107   1.1049
 M2J  CBX  C  CH1   0   0.008   -7.2207  -1.6101   1.3721
 M2J  OCD  O  OH1   0  -0.656   -7.3701  -2.3342   0.1811
 M2J  CBW  C  CH1   0  -0.031   -8.5670  -1.1545   1.9230
 M2J  OCC  O  OH1   0  -0.671   -9.2961  -2.3123   2.2475
 M2J  CBV  C  CH1   0   0.266   -8.3483  -0.2636   3.1389
 M2J  OCB  O  OH1   0  -0.660   -9.5710   0.2108   3.5649
 M2J  OCE  O  O2    0  -0.497   -7.5467   0.8327   2.7684
 M2J  CBZ  C  CH1   0  -0.005   -6.2453   0.4682   2.3632
 M2J  CCA  C  CH2   0  -0.167   -5.4653   1.7470   2.1396
 M2J  OCF  O  OH1   0  -0.669   -5.4070   2.4525   3.3564
 M2J  H1   H  HCH1  0   0.238    6.4081   4.0617   1.9220
 M2J  H2   H  HCH1  0   0.218    4.1192   3.9211   1.1995
 M2J  H3   H  HCH2  0   0.203    5.5116   5.8407   0.4421
 M2J  H4   H  HCH2  0   0.201    5.7571   5.0363  -1.1111
 M2J  H5   H  HCH1  0   0.222    5.1304   2.1232   2.4971
 M2J  H6   H  HOH1  0   0.443    5.5478  -0.7394   3.4878
 M2J  H8   H  HCH1  0   0.217    3.5174  -2.0794   2.4268
 M2J  H9   H  HOH1  0   0.446    4.2922  -3.3630   4.1851
 M2J  H10  H  HCH1  0   0.225    2.9174  -3.8660   0.9719
 M2J  H11  H  HOH1  0   0.455    4.5155  -5.1987   0.1065
 M2J  H12  H  HCH1  0   0.251    3.4174  -1.7311   0.0542
 M2J  H13  H  HCH3  0   0.234    2.9338  -3.5026  -1.5879
 M2J  H14  H  HCH3  0   0.247    4.0080  -2.2802  -2.2596
 M2J  H15  H  HCH3  0   0.230    4.6582  -3.8445  -1.7749
 M2J  H16  H  HCH1  0   0.239    6.8621  -1.0361   0.9852
 M2J  H17  H  HCH1  0   0.241    6.1451   0.8163  -0.0656
 M2J  H18  H  HOH1  0   0.455    7.2317   1.8541   3.1648
 M2J  H19  H  HOH1  0   0.458    7.6784   4.0923   0.1223
 M2J  H20  H  HOH1  0   0.456    3.9217   6.4050  -1.1976
 M2J  H21  H  HCH1  0   0.180    3.3725   1.7667   0.8008
 M2J  H22  H  HCH1  0   0.241    2.2146   2.1371  -1.3895
 M2J  H23  H  HCH1  0   0.276    1.6761  -0.8574  -1.1107
 M2J  H24  H  HNH1  0   0.395    0.9097   1.4057   0.6326
 M2J  H25  H  HCH3  0   0.259   -0.2380  -0.5845   3.1154
 M2J  H26  H  HCH3  0   0.265    1.4325  -0.0791   3.3227
 M2J  H27  H  HCH3  0   0.247    0.2471   1.0622   2.6868
 M2J  H28  H  HCH1  0   0.226    2.9654  -0.1392  -3.2557
 M2J  H29  H  HOH1  0   0.459    3.9592   1.4860  -4.3429
 M2J  H30  H  HCH1  0   0.223    0.9048   2.0929  -3.5877
 M2J  H31  H  HCH2  0   0.205    2.0592   1.4220  -5.6749
 M2J  H32  H  HCH2  0   0.201    1.6129  -0.2620  -5.3872
 M2J  H33  H  HOH1  0   0.457    0.0851   0.9116  -6.7316
 M2J  H34  H  HCH1  0   0.192   -0.2585   1.4391  -1.6777
 M2J  H35  H  HCH1  0   0.239   -2.3026   0.9800  -1.4868
 M2J  H36  H  HCH1  0   0.230   -2.7513  -1.6961  -0.0989
 M2J  H37  H  HOH1  0   0.456   -2.6128  -0.3891   1.7090
 M2J  H38  H  HCH1  0   0.234   -2.4599  -0.1392  -3.5807
 M2J  H39  H  HOH1  0   0.450   -1.6575  -2.2009  -2.8104
 M2J  H40  H  HCH1  0   0.228   -4.5138   0.6386  -2.6853
 M2J  H41  H  HCH2  0   0.201   -4.5351  -0.7501  -4.7562
 M2J  H42  H  HCH2  0   0.207   -5.0254  -2.1490  -3.7981
 M2J  H43  H  HOH1  0   0.455   -6.8670  -1.0326  -4.5791
 M2J  H44  H  HCH1  0   0.185   -4.5900   0.7273  -0.4085
 M2J  H45  H  HCH1  0   0.242   -6.7432   0.1747   0.2771
 M2J  H46  H  HCH1  0   0.211   -6.7312  -2.2238   2.1478
 M2J  H47  H  HOH1  0   0.449   -7.9334  -3.0922   0.3695
 M2J  H48  H  HCH1  0   0.223   -9.0809  -0.5589   1.1526
 M2J  H49  H  HOH1  0   0.458  -10.2092  -2.0621   2.4193
 M2J  H50  H  HCH1  0   0.192   -7.8401  -0.8416   3.9308
 M2J  H51  H  HOH1  0   0.467   -9.5050   0.4963   4.4821
 M2J  H52  H  HCH1  0   0.223   -5.7479  -0.1169   3.1545
 M2J  H53  H  HCH2  0   0.207   -4.4626   1.4944   1.7812
 M2J  H54  H  HCH2  0   0.198   -5.9557   2.3348   1.3503
 M2J  H55  H  HOH1  0   0.457   -4.8389   3.2170   3.2267
 M2J  H7   H  HCH1  0   0.244    6.3948  -3.0629   2.1884

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
 M2J  O4   C4   single  1.407  0.020  1.407
 M2J  O6   C6   single  1.407  0.020  1.407
 M2J  C4   C5   single  1.530  0.020  1.530
 M2J  C4   C3   single  1.529  0.020  1.529
 M2J  C6   C5   single  1.512  0.020  1.512
 M2J  O3   C3   single  1.401  0.020  1.401
 M2J  C5   O5   single  1.411  0.020  1.411
 M2J  C3   C2   single  1.528  0.020  1.528
 M2J  C2   O2   single  1.409  0.020  1.409
 M2J  C2   C1   single  1.529  0.020  1.529
 M2J  O5   C1   single  1.401  0.020  1.401
 M2J  CAA  O2   single  1.400  0.020  1.400
 M2J  CAA  CAB  single  1.531  0.020  1.531
 M2J  CAA  OAG  single  1.392  0.020  1.392
 M2J  OAI  CAB  single  1.408  0.020  1.408
 M2J  C1   O1   single  1.380  0.020  1.380
 M2J  CAB  CAC  single  1.528  0.020  1.528
 M2J  OAG  CAE  single  1.424  0.020  1.424
 M2J  OBF  CAZ  single  1.403  0.020  1.403
 M2J  O1   CAY  single  1.412  0.020  1.412
 M2J  CAY  CAZ  single  1.526  0.020  1.526
 M2J  CAY  CAX  single  1.530  0.020  1.530
 M2J  CAZ  CBA  single  1.537  0.020  1.537
 M2J  CAC  OAJ  single  1.407  0.020  1.407
 M2J  CAC  CAD  single  1.521  0.020  1.521
 M2J  CAE  CAF  single  1.514  0.020  1.514
 M2J  CAE  CAD  single  1.529  0.020  1.529
 M2J  OAK  CAD  single  1.409  0.020  1.409
 M2J  CBA  CBB  single  1.513  0.020  1.513
 M2J  CBA  OBG  single  1.412  0.020  1.412
 M2J  CAX  NBJ  single  1.438  0.020  1.438
 M2J  CAX  CAW  single  1.531  0.020  1.531
 M2J  NBJ  CBC  single  1.351  0.020  1.351
 M2J  OBH  CBB  single  1.406  0.020  1.406
 M2J  CBD  CBC  single  1.508  0.020  1.508
 M2J  CBC  OBI  double  1.221  0.020  1.221
 M2J  OBG  CAW  single  1.400  0.020  1.400
 M2J  CAW  OBE  single  1.374  0.020  1.374
 M2J  OBE  CBM  single  1.412  0.020  1.412
 M2J  OBR  CBL  single  1.404  0.020  1.404
 M2J  CBM  CBL  single  1.520  0.020  1.520
 M2J  CBM  CBN  single  1.531  0.020  1.531
 M2J  CBL  CBK  single  1.531  0.020  1.531
 M2J  OBU  CBN  single  1.406  0.020  1.406
 M2J  CBN  CBO  single  1.524  0.020  1.524
 M2J  CBK  OBQ  single  1.380  0.020  1.380
 M2J  CBK  OBS  single  1.399  0.020  1.399
 M2J  OCD  CBX  single  1.402  0.020  1.402
 M2J  OBQ  CBY  single  1.416  0.020  1.416
 M2J  CBY  CBX  single  1.523  0.020  1.523
 M2J  CBY  CBZ  single  1.537  0.020  1.537
 M2J  CBO  OBS  single  1.413  0.020  1.413
 M2J  CBO  CBP  single  1.514  0.020  1.514
 M2J  CBX  CBW  single  1.524  0.020  1.524
 M2J  CBW  OCC  single  1.406  0.020  1.406
 M2J  CBW  CBV  single  1.523  0.020  1.523
 M2J  OBT  CBP  single  1.407  0.020  1.407
 M2J  CCA  CBZ  single  1.514  0.020  1.514
 M2J  CCA  OCF  single  1.408  0.020  1.408
 M2J  CBZ  OCE  single  1.411  0.020  1.411
 M2J  OCE  CBV  single  1.408  0.020  1.408
 M2J  CBV  OCB  single  1.379  0.020  1.379
 M2J  C4   H1   single  0.970  0.020  1.090
 M2J  C5   H2   single  0.970  0.020  1.090
 M2J  C6   H3   single  0.970  0.020  1.090
 M2J  C6   H4   single  0.970  0.020  1.090
 M2J  C3   H5   single  0.970  0.020  1.090
 M2J  OAI  H6   single  0.850  0.020  0.980
 M2J  CAB  H7   single  0.970  0.020  1.090
 M2J  CAC  H8   single  0.970  0.020  1.090
 M2J  OAJ  H9   single  0.850  0.020  0.980
 M2J  CAD  H10  single  0.970  0.020  1.090
 M2J  OAK  H11  single  0.850  0.020  0.980
 M2J  CAE  H12  single  0.970  0.020  1.090
 M2J  CAF  H13  single  0.970  0.020  1.090
 M2J  CAF  H14  single  0.970  0.020  1.090
 M2J  CAF  H15  single  0.970  0.020  1.090
 M2J  CAA  H16  single  0.970  0.020  1.090
 M2J  C2   H17  single  0.970  0.020  1.090
 M2J  O3   H18  single  0.850  0.020  0.980
 M2J  O4   H19  single  0.850  0.020  0.980
 M2J  O6   H20  single  0.850  0.020  0.980
 M2J  C1   H21  single  0.970  0.020  1.090
 M2J  CAY  H22  single  0.970  0.020  1.090
 M2J  CAX  H23  single  0.970  0.020  1.090
 M2J  NBJ  H24  single  0.860  0.020  1.020
 M2J  CBD  H25  single  0.970  0.020  1.090
 M2J  CBD  H26  single  0.970  0.020  1.090
 M2J  CBD  H27  single  0.970  0.020  1.090
 M2J  CAZ  H28  single  0.970  0.020  1.090
 M2J  OBF  H29  single  0.850  0.020  0.980
 M2J  CBA  H30  single  0.970  0.020  1.090
 M2J  CBB  H31  single  0.970  0.020  1.090
 M2J  CBB  H32  single  0.970  0.020  1.090
 M2J  OBH  H33  single  0.850  0.020  0.980
 M2J  CAW  H34  single  0.970  0.020  1.090
 M2J  CBM  H35  single  0.970  0.020  1.090
 M2J  CBL  H36  single  0.970  0.020  1.090
 M2J  OBR  H37  single  0.850  0.020  0.980
 M2J  CBN  H38  single  0.970  0.020  1.090
 M2J  OBU  H39  single  0.850  0.020  0.980
 M2J  CBO  H40  single  0.970  0.020  1.090
 M2J  CBP  H41  single  0.970  0.020  1.090
 M2J  CBP  H42  single  0.970  0.020  1.090
 M2J  OBT  H43  single  0.850  0.020  0.980
 M2J  CBK  H44  single  0.970  0.020  1.090
 M2J  CBY  H45  single  0.970  0.020  1.090
 M2J  CBX  H46  single  0.970  0.020  1.090
 M2J  OCD  H47  single  0.850  0.020  0.980
 M2J  CBW  H48  single  0.970  0.020  1.090
 M2J  OCC  H49  single  0.850  0.020  0.980
 M2J  CBV  H50  single  0.970  0.020  1.090
 M2J  OCB  H51  single  0.850  0.020  0.980
 M2J  CBZ  H52  single  0.970  0.020  1.090
 M2J  CCA  H53  single  0.970  0.020  1.090
 M2J  CCA  H54  single  0.970  0.020  1.090
 M2J  OCF  H55  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
 M2J  H1   C4   O4   111.28  3.000
 M2J  H1   C4   C3   108.28  3.000
 M2J  O4   C4   C3   108.56  3.000
 M2J  H1   C4   C5   108.21  3.000
 M2J  C3   C4   C5   108.19  3.000
 M2J  O4   C4   C5   112.20  3.000
 M2J  H2   C5   O5   110.30  3.000
 M2J  H2   C5   C6   108.05  3.000
 M2J  O5   C5   C6   108.55  3.000
 M2J  H2   C5   C4   107.58  3.000
 M2J  O5   C5   C4   109.84  3.000
 M2J  C6   C5   C4   112.51  3.000
 M2J  H4   C6   H3   107.13  3.000
 M2J  H4   C6   O6   111.60  3.000
 M2J  H3   C6   O6   111.69  3.000
 M2J  H4   C6   C5   109.58  3.000
 M2J  H3   C6   C5   107.76  3.000
 M2J  O6   C6   C5   109.00  3.000
 M2J  H5   C3   O3   110.84  3.000
 M2J  H5   C3   C2   107.28  3.000
 M2J  O3   C3   C2   108.06  3.000
 M2J  H5   C3   C4   106.67  3.000
 M2J  C2   C3   C4   110.94  3.000
 M2J  O3   C3   C4   112.93  3.000
 M2J  H6   OAI  CAB  107.79  3.000
 M2J  H7   CAB  CAA  107.40  3.000
 M2J  H7   CAB  CAC  108.71  3.000
 M2J  CAA  CAB  CAC  110.44  3.000
 M2J  H7   CAB  OAI  106.41  3.000
 M2J  CAC  CAB  OAI  111.84  3.000
 M2J  CAA  CAB  OAI  111.81  3.000
 M2J  H8   CAC  CAD  106.37  3.000
 M2J  H8   CAC  OAJ  110.40  3.000
 M2J  CAD  CAC  OAJ  109.46  3.000
 M2J  H8   CAC  CAB  108.80  3.000
 M2J  CAD  CAC  CAB  110.07  3.000
 M2J  OAJ  CAC  CAB  111.60  3.000
 M2J  H9   OAJ  CAC  107.50  3.000
 M2J  H10  CAD  CAE  107.41  3.000
 M2J  H10  CAD  OAK  111.08  3.000
 M2J  CAE  CAD  OAK  112.94  3.000
 M2J  H10  CAD  CAC  108.46  3.000
 M2J  OAK  CAD  CAC  108.71  3.000
 M2J  CAE  CAD  CAC  108.12  3.000
 M2J  H11  OAK  CAD  108.41  3.000
 M2J  H12  CAE  OAG  109.93  3.000
 M2J  H12  CAE  CAF  108.25  3.000
 M2J  OAG  CAE  CAF  107.45  3.000
 M2J  H12  CAE  CAD  106.86  3.000
 M2J  CAF  CAE  CAD  113.46  3.000
 M2J  OAG  CAE  CAD  110.85  3.000
 M2J  H15  CAF  H14  107.73  3.000
 M2J  H15  CAF  H13  108.24  3.000
 M2J  H14  CAF  H13  107.63  3.000
 M2J  H15  CAF  CAE  112.45  3.000
 M2J  H14  CAF  CAE  110.62  3.000
 M2J  H13  CAF  CAE  110.01  3.000
 M2J  CAA  OAG  CAE  115.20  3.000
 M2J  H16  CAA  O2   110.43  3.000
 M2J  H16  CAA  OAG  105.61  3.000
 M2J  O2   CAA  OAG  112.64  3.000
 M2J  H16  CAA  CAB  109.88  3.000
 M2J  OAG  CAA  CAB  111.27  3.000
 M2J  O2   CAA  CAB  107.03  3.000
 M2J  C2   O2   CAA  116.94  3.000
 M2J  H17  C2   C1   108.42  3.000
 M2J  H17  C2   O2   111.28  3.000
 M2J  C1   C2   O2   109.65  3.000
 M2J  H17  C2   C3   109.86  3.000
 M2J  C1   C2   C3   108.56  3.000
 M2J  O2   C2   C3   109.03  3.000
 M2J  H18  O3   C3   108.76  3.000
 M2J  H19  O4   C4   109.01  3.000
 M2J  H20  O6   C6   108.00  3.000
 M2J  C1   O5   C5   113.14  3.000
 M2J  H21  C1   O1   111.45  3.000
 M2J  H21  C1   O5   109.43  3.000
 M2J  O1   C1   O5   108.41  3.000
 M2J  H21  C1   C2   108.81  3.000
 M2J  O1   C1   C2   108.94  3.000
 M2J  O5   C1   C2   109.79  3.000
 M2J  CAY  O1   C1   116.78  3.000
 M2J  H22  CAY  CAZ  107.67  3.000
 M2J  H22  CAY  CAX  109.04  3.000
 M2J  CAZ  CAY  CAX  110.38  3.000
 M2J  H22  CAY  O1   110.82  3.000
 M2J  CAX  CAY  O1   110.71  3.000
 M2J  CAZ  CAY  O1   108.17  3.000
 M2J  H23  CAX  CAW  108.27  3.000
 M2J  H23  CAX  NBJ  108.29  3.000
 M2J  CAW  CAX  NBJ  110.05  3.000
 M2J  H23  CAX  CAY  109.14  3.000
 M2J  CAW  CAX  CAY  109.67  3.000
 M2J  NBJ  CAX  CAY  111.36  3.000
 M2J  H24  NBJ  CBC  117.32  3.000
 M2J  H24  NBJ  CAX  116.85  3.000
 M2J  CBC  NBJ  CAX  124.01  3.000
 M2J  CBD  CBC  OBI  121.74  3.000
 M2J  OBI  CBC  NBJ  123.46  3.000
 M2J  CBD  CBC  NBJ  114.71  3.000
 M2J  H27  CBD  H26  108.08  3.000
 M2J  H27  CBD  H25  108.79  3.000
 M2J  H26  CBD  H25  107.51  3.000
 M2J  H27  CBD  CBC  113.58  3.000
 M2J  H26  CBD  CBC  109.01  3.000
 M2J  H25  CBD  CBC  109.68  3.000
 M2J  H28  CAZ  CBA  108.18  3.000
 M2J  H28  CAZ  OBF  111.41  3.000
 M2J  CBA  CAZ  OBF  111.41  3.000
 M2J  H28  CAZ  CAY  108.12  3.000
 M2J  CBA  CAZ  CAY  109.69  3.000
 M2J  OBF  CAZ  CAY  107.97  3.000
 M2J  H29  OBF  CAZ  109.00  3.000
 M2J  H30  CBA  OBG  110.18  3.000
 M2J  H30  CBA  CBB  108.68  3.000
 M2J  OBG  CBA  CBB  107.63  3.000
 M2J  H30  CBA  CAZ  108.29  3.000
 M2J  OBG  CBA  CAZ  109.88  3.000
 M2J  CBB  CBA  CAZ  112.17  3.000
 M2J  H32  CBB  H31  107.12  3.000
 M2J  H32  CBB  OBH  111.98  3.000
 M2J  H31  CBB  OBH  111.54  3.000
 M2J  H32  CBB  CBA  108.93  3.000
 M2J  H31  CBB  CBA  108.42  3.000
 M2J  OBH  CBB  CBA  108.76  3.000
 M2J  H33  OBH  CBB  107.97  3.000
 M2J  CAW  OBG  CBA  112.86  3.000
 M2J  H34  CAW  OBE  110.81  3.000
 M2J  H34  CAW  OBG  109.54  3.000
 M2J  OBE  CAW  OBG  108.58  3.000
 M2J  H34  CAW  CAX  109.19  3.000
 M2J  OBE  CAW  CAX  108.40  3.000
 M2J  OBG  CAW  CAX  110.31  3.000
 M2J  CBM  OBE  CAW  117.77  3.000
 M2J  H35  CBM  CBN  107.99  3.000
 M2J  H35  CBM  CBL  108.48  3.000
 M2J  CBN  CBM  CBL  111.62  3.000
 M2J  H35  CBM  OBE  110.37  3.000
 M2J  CBN  CBM  OBE  110.82  3.000
 M2J  CBL  CBM  OBE  107.55  3.000
 M2J  H36  CBL  CBK  108.01  3.000
 M2J  H36  CBL  OBR  111.55  3.000
 M2J  CBK  CBL  OBR  111.41  3.000
 M2J  H36  CBL  CBM  109.07  3.000
 M2J  CBK  CBL  CBM  108.70  3.000
 M2J  OBR  CBL  CBM  108.05  3.000
 M2J  H37  OBR  CBL  108.44  3.000
 M2J  H38  CBN  CBO  107.80  3.000
 M2J  H38  CBN  OBU  111.14  3.000
 M2J  CBO  CBN  OBU  109.01  3.000
 M2J  H38  CBN  CBM  108.27  3.000
 M2J  CBO  CBN  CBM  109.17  3.000
 M2J  OBU  CBN  CBM  111.37  3.000
 M2J  H39  OBU  CBN  107.78  3.000
 M2J  H40  CBO  OBS  110.01  3.000
 M2J  H40  CBO  CBP  108.09  3.000
 M2J  OBS  CBO  CBP  108.83  3.000
 M2J  H40  CBO  CBN  106.81  3.000
 M2J  CBP  CBO  CBN  112.21  3.000
 M2J  OBS  CBO  CBN  110.84  3.000
 M2J  H42  CBP  H41  107.12  3.000
 M2J  H42  CBP  OBT  111.85  3.000
 M2J  H41  CBP  OBT  111.61  3.000
 M2J  H42  CBP  CBO  109.71  3.000
 M2J  H41  CBP  CBO  107.74  3.000
 M2J  OBT  CBP  CBO  108.72  3.000
 M2J  H43  OBT  CBP  107.96  3.000
 M2J  CBK  OBS  CBO  111.99  3.000
 M2J  H44  CBK  OBQ  111.28  3.000
 M2J  H44  CBK  OBS  109.23  3.000
 M2J  OBQ  CBK  OBS  109.01  3.000
 M2J  H44  CBK  CBL  108.99  3.000
 M2J  OBS  CBK  CBL  110.65  3.000
 M2J  OBQ  CBK  CBL  107.68  3.000
 M2J  CBY  OBQ  CBK  117.50  3.000
 M2J  H45  CBY  CBZ  109.35  3.000
 M2J  H45  CBY  CBX  108.97  3.000
 M2J  CBZ  CBY  CBX  109.63  3.000
 M2J  H45  CBY  OBQ  111.09  3.000
 M2J  CBZ  CBY  OBQ  109.75  3.000
 M2J  CBX  CBY  OBQ  108.01  3.000
 M2J  H46  CBX  CBW  107.69  3.000
 M2J  H46  CBX  OCD  110.93  3.000
 M2J  CBW  CBX  OCD  111.55  3.000
 M2J  H46  CBX  CBY  107.42  3.000
 M2J  CBW  CBX  CBY  110.47  3.000
 M2J  OCD  CBX  CBY  108.71  3.000
 M2J  H47  OCD  CBX  107.62  3.000
 M2J  H48  CBW  CBV  108.01  3.000
 M2J  H48  CBW  OCC  111.40  3.000
 M2J  CBV  CBW  OCC  111.83  3.000
 M2J  H48  CBW  CBX  108.72  3.000
 M2J  CBV  CBW  CBX  109.66  3.000
 M2J  OCC  CBW  CBX  107.17  3.000
 M2J  H49  OCC  CBW  108.61  3.000
 M2J  H50  CBV  OCE  109.53  3.000
 M2J  H50  CBV  OCB  111.50  3.000
 M2J  OCE  CBV  OCB  108.56  3.000
 M2J  H50  CBV  CBW  109.42  3.000
 M2J  OCB  CBV  CBW  108.69  3.000
 M2J  OCE  CBV  CBW  109.10  3.000
 M2J  H51  OCB  CBV  109.60  3.000
 M2J  CBZ  OCE  CBV  113.55  3.000
 M2J  H52  CBZ  CCA  108.76  3.000
 M2J  H52  CBZ  OCE  110.30  3.000
 M2J  CCA  CBZ  OCE  107.41  3.000
 M2J  H52  CBZ  CBY  107.85  3.000
 M2J  OCE  CBZ  CBY  109.72  3.000
 M2J  CCA  CBZ  CBY  112.80  3.000
 M2J  H54  CCA  H53  107.27  3.000
 M2J  H54  CCA  OCF  111.78  3.000
 M2J  H53  CCA  OCF  111.15  3.000
 M2J  H54  CCA  CBZ  109.13  3.000
 M2J  H53  CCA  CBZ  108.99  3.000
 M2J  OCF  CCA  CBZ  108.48  3.000
 M2J  H55  OCF  CCA  107.84  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
 M2J  CONST_01  CBD  CBC  NBJ  CAX  180.00   0.0  0
 M2J  CONST_02  OBI  CBC  NBJ  CAX    0.00   0.0  0
 M2J  CONST_03  H24  NBJ  CBC  OBI  180.00   0.0  0
 M2J  Var_01    H25  CBD  CBC  NBJ  140.08  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
 M2J  chir_01  C4   O4   C5   C3   negativ
 M2J  chir_02  C5   O5   C4   C6   negativ
 M2J  chir_03  C3   O3   C4   C2   negativ
 M2J  chir_04  CAB  OAI  CAC  CAA  negativ
 M2J  chir_05  CAC  OAJ  CAB  CAD  negativ
 M2J  chir_06  CAD  OAK  CAC  CAE  negativ
 M2J  chir_07  CAE  OAG  CAD  CAF  positiv
 M2J  chir_08  CAA  O2   OAG  CAB  positiv
 M2J  chir_09  C2   O2   C1   C3   negativ
 M2J  chir_10  C1   O5   O1   C2   negativ
 M2J  chir_11  CAY  O1   CAZ  CAX  negativ
 M2J  chir_12  CAX  NBJ  CAY  CAW  positiv
 M2J  chir_13  CAZ  OBF  CBA  CAY  positiv
 M2J  chir_14  CBA  OBG  CAZ  CBB  negativ
 M2J  chir_15  CAW  OBE  OBG  CAX  positiv
 M2J  chir_16  CBM  OBE  CBL  CBN  positiv
 M2J  chir_17  CBL  OBR  CBK  CBM  negativ
 M2J  chir_18  CBN  OBU  CBM  CBO  positiv
 M2J  chir_19  CBO  OBS  CBN  CBP  negativ
 M2J  chir_20  CBK  OBQ  OBS  CBL  positiv
 M2J  chir_21  CBY  OBQ  CBX  CBZ  negativ
 M2J  chir_22  CBX  OCD  CBW  CBY  positiv
 M2J  chir_23  CBW  OCC  CBV  CBX  negativ
 M2J  chir_24  CBV  OCB  OCE  CBW  positiv
 M2J  chir_25  CBZ  OCE  CCA  CBY  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 M2J  plan-1  CAX  0.020
 M2J  plan-1  NBJ  0.020
 M2J  plan-1  CBC  0.020
 M2J  plan-1  OBI  0.020
 M2J  plan-1  CBD  0.020
 M2J  plan-1  H24  0.020

