# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 07:37:31 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: 4-methyl-2-oxo-2H-chromen-7-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 UMG  UMG  '4-methyl-2-oxo-2H-chromen-7-yl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside'  ligand  102  55  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UMG
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
 UMG  O1    O  O     0  -0.469   1.2049   1.5071    8.2561
 UMG  C2    C  CR16  0  -0.315   1.2950  -2.0353    7.4232
 UMG  O2    O  OC    0  -0.440   1.9994   2.7277    9.8925
 UMG  C3    C  CR16  0  -0.336   0.5750  -2.0216    6.2533
 UMG  C4    C  CR6   0   0.397   0.0660  -0.8135    5.7589
 UMG  C5    C  CR16  0  -0.444   0.2930   0.3735    6.4395
 UMG  C6    C  CR66  0   0.411   1.0149   0.3274    7.6248
 UMG  C7    C  CR16  0  -0.554   2.4397   0.4057    9.9765
 UMG  C8    C  CR6   0   0.272   2.2769  -0.7956    9.3794
 UMG  C1    C  CR66  0  -0.057   1.5326  -0.8577    8.1444
 UMG  C9    C  CR6   0   0.548   1.8973   1.6211    9.4216
 UMG  C10   C  CH3   0  -0.748   2.8494  -2.0410    9.9669
 UMG  O3    O  O2    0  -0.502  -0.6280  -0.9048    4.6078
 UMG  C11   C  CH1   0   0.257  -1.4430   0.1642    4.1749
 UMG  C12   C  CH1   0  -0.173  -2.3729  -0.3985    3.1065
 UMG  C13   C  CH1   0   0.039  -1.5912  -0.7837    1.8456
 UMG  C14   C  CH1   0   0.006  -0.7310   0.3838    1.3765
 UMG  C15   C  CH1   0  -0.002   0.1001   0.9510    2.5370
 UMG  O4    O  O2    0  -0.489  -0.7075   1.2220    3.6736
 UMG  N1    N  NH1   0  -0.641  -3.1335  -1.5156    3.6009
 UMG  C16   C  CH2   0  -0.170   0.7650   2.2602    2.1688
 UMG  O5    O  OH1   0  -0.664   1.6669   2.6117    3.1896
 UMG  C17   C  C     0   0.521  -4.4778  -1.5192    3.7414
 UMG  O6    O  O     0  -0.492  -5.1812  -0.5607    3.4631
 UMG  C18   C  CH3   0  -0.781  -5.0553  -2.8171    4.2453
 UMG  O7    O  O2    0  -0.500   0.1757  -0.0864    0.3961
 UMG  O8    O  OH1   0  -0.645  -2.4618  -1.1427    0.8104
 UMG  C19   C  CH1   0   0.335   0.1596   0.4980   -0.8525
 UMG  C20   C  CH1   0  -0.182   1.5127   0.2242   -1.5121
 UMG  C21   C  CH1   0   0.030   1.5070   0.6734   -2.9753
 UMG  C22   C  CH1   0   0.021   0.3065   0.0880   -3.7072
 UMG  C23   C  CH1   0  -0.010  -0.9691   0.4232   -2.9188
 UMG  O9    O  O2    0  -0.474  -0.8625  -0.0839   -1.6061
 UMG  N2    N  NH1   0  -0.649   2.5805   0.8813   -0.8014
 UMG  O10   O  O2    0  -0.499   0.2442   0.6809   -4.9888
 UMG  C24   C  CH2   0  -0.160  -2.2196  -0.1701   -3.5303
 UMG  O11   O  OH1   0  -0.665  -3.3419   0.3963   -2.8982
 UMG  C25   C  C     0   0.520   3.3879   0.2668    0.0955
 UMG  O12   O  O     0  -0.485   3.3951  -0.9401    0.2682
 UMG  C26   C  CH3   0  -0.795   4.2672   1.2007    0.8878
 UMG  O13   O  OH1   0  -0.645   2.6799   0.2801   -3.6287
 UMG  C27   C  CH1   0   0.332   0.1259  -0.1582   -6.0755
 UMG  C28   C  CH1   0  -0.160  -0.4021   0.6710   -7.2537
 UMG  C29   C  CH1   0   0.035  -0.4064  -0.1825   -8.5163
 UMG  C30   C  CH1   0   0.002   0.9515  -0.8472   -8.7235
 UMG  C31   C  CH1   0  -0.030   1.3538  -1.6034   -7.4518
 UMG  O14   O  O2    0  -0.475   1.3823  -0.6926   -6.3720
 UMG  N3    N  NH1   0  -0.630  -1.7242   1.1661   -6.9725
 UMG  O15   O  OH1   0  -0.673   0.8172  -1.7059   -9.8337
 UMG  C32   C  CH2   0  -0.155   2.7221  -2.2365   -7.5718
 UMG  O16   O  OH1   0  -0.665   2.9736  -3.0084   -6.4239
 UMG  O17   O  OH1   0  -0.662  -0.7586   0.6400   -9.5955
 UMG  C33   C  C     0   0.518  -1.9926   2.4030   -6.5023
 UMG  O18   O  O     0  -0.491  -1.1533   3.2854   -6.4201
 UMG  C34   C  CH3   0  -0.790  -3.4202   2.6030   -6.0572
 UMG  H2    H  HCR6  0   0.276   1.6756  -2.9780    7.7925
 UMG  H3    H  HCR6  0   0.278   0.3905  -2.9396    5.7112
 UMG  H5    H  HCR6  0   0.308  -0.0487   1.3308    6.0725
 UMG  H7    H  HCR6  0   0.280   2.9916   0.5025   10.9014
 UMG  H101  H  HCH3  0   0.269   3.3696  -1.8341   10.8993
 UMG  H102  H  HCH3  0   0.265   2.0651  -2.7732   10.1652
 UMG  H103  H  HCH3  0   0.266   3.5554  -2.5057    9.2767
 UMG  H11   H  HCH1  0   0.281  -2.0204   0.5580    5.0182
 UMG  H12   H  HCH1  0   0.290  -3.0796   0.3958    2.8580
 UMG  H13   H  HCH1  0   0.223  -0.9120  -1.6137    2.0932
 UMG  H14   H  HCH1  0   0.248  -1.3808   1.1689    0.9658
 UMG  H15   H  HCH1  0   0.241   0.8771   0.2152    2.7865
 UMG  HN1   H  HNH1  0   0.404  -2.6250  -2.3379    3.8868
 UMG  H161  H  HCH2  0   0.197   1.2792   2.1380    1.2106
 UMG  H162  H  HCH2  0   0.217  -0.0110   3.0238    2.0228
 UMG  HO5   H  HOH1  0   0.459   2.0758   3.4480    2.9488
 UMG  H181  H  HCH3  0   0.266  -5.8185  -2.6145    4.9943
 UMG  H182  H  HCH3  0   0.273  -5.5387  -3.3377    3.4176
 UMG  H183  H  HCH3  0   0.252  -4.3104  -3.4843    4.6748
 UMG  HO8   H  HOH1  0   0.452  -2.8709  -1.9829    1.0409
 UMG  H19   H  HCH1  0   0.190  -0.0066   1.5895   -0.7792
 UMG  H20   H  HCH1  0   0.276   1.6936  -0.8533   -1.4767
 UMG  H21   H  HCH1  0   0.213   1.3944   1.7710   -2.9989
 UMG  H22   H  HCH1  0   0.246   0.4188  -1.0024   -3.7763
 UMG  H23   H  HCH1  0   0.224  -1.0765   1.5208   -2.9014
 UMG  HN2   H  HNH1  0   0.403   2.6194   1.8884   -0.8535
 UMG  H241  H  HCH2  0   0.195  -2.2260   0.0446   -4.6026
 UMG  H242  H  HCH2  0   0.211  -2.1892  -1.2622   -3.4184
 UMG  HOB   H  HOH1  0   0.457  -4.1294  -0.0079   -3.2731
 UMG  H261  H  HCH3  0   0.268   5.2138   0.7190    1.1217
 UMG  H262  H  HCH3  0   0.255   4.4632   2.1416    0.3756
 UMG  H263  H  HCH3  0   0.269   3.7713   1.4362    1.8322
 UMG  HOD   H  HOH1  0   0.450   3.4199   0.7197   -3.1962
 UMG  H27   H  HCH1  0   0.185  -0.5836  -0.9827   -5.8702
 UMG  H28   H  HCH1  0   0.273   0.2667   1.5237   -7.3973
 UMG  H29   H  HCH1  0   0.211  -1.1464  -0.9915   -8.3825
 UMG  H30   H  HCH1  0   0.228   1.6993  -0.0639   -8.9137
 UMG  H31   H  HCH1  0   0.222   0.6080  -2.3947   -7.2657
 UMG  HN3   H  HNH1  0   0.400  -2.4821   0.5022   -7.0131
 UMG  HOF   H  HOH1  0   0.464   1.6574  -1.7597  -10.2970
 UMG  H321  H  HCH2  0   0.202   2.7367  -2.8517   -8.4792
 UMG  H322  H  HCH2  0   0.199   3.4710  -1.4436   -7.7063
 UMG  HOG   H  HOH1  0   0.456   3.8382  -3.4159   -6.5248
 UMG  HOH   H  HOH1  0   0.452  -0.7666   0.0966  -10.3907
 UMG  H341  H  HCH3  0   0.264  -3.7160   3.6410   -6.1927
 UMG  H342  H  HCH3  0   0.254  -4.1244   1.9611   -6.5849
 UMG  H343  H  HCH3  0   0.266  -3.4971   2.3700   -4.9922

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
 UMG  O1   C6    aromatic  1.351  0.020  1.351
 UMG  O1   C9    aromatic  1.360  0.020  1.360
 UMG  C2   C3    aromatic  1.374  0.020  1.374
 UMG  C2   C1    aromatic  1.401  0.020  1.401
 UMG  C2   H2    single    0.930  0.020  1.080
 UMG  O2   C9    double    1.207  0.020  1.207
 UMG  C3   C4    aromatic  1.401  0.020  1.401
 UMG  C3   H3    single    0.930  0.020  1.080
 UMG  C4   C5    aromatic  1.387  0.020  1.387
 UMG  C4   O3    single    1.347  0.020  1.347
 UMG  C5   C6    aromatic  1.389  0.020  1.389
 UMG  C5   H5    single    0.930  0.020  1.080
 UMG  C6   C1    aromatic  1.394  0.020  1.394
 UMG  C7   C8    aromatic  1.351  0.020  1.351
 UMG  C7   C9    aromatic  1.442  0.020  1.442
 UMG  C7   H7    single    0.930  0.020  1.080
 UMG  C8   C1    aromatic  1.443  0.020  1.443
 UMG  C8   C10   single    1.491  0.020  1.491
 UMG  C10  H101  single    0.970  0.020  1.090
 UMG  C10  H102  single    0.970  0.020  1.090
 UMG  C10  H103  single    0.970  0.020  1.090
 UMG  O3   C11   single    1.412  0.020  1.412
 UMG  C11  C12   single    1.524  0.020  1.524
 UMG  C11  O4    single    1.382  0.020  1.382
 UMG  C11  H11   single    0.970  0.020  1.090
 UMG  C12  C13   single    1.533  0.020  1.533
 UMG  C12  N1    single    1.439  0.020  1.439
 UMG  C12  H12   single    0.970  0.020  1.090
 UMG  C13  C14   single    1.524  0.020  1.524
 UMG  C13  O8    single    1.400  0.020  1.400
 UMG  C13  H13   single    0.970  0.020  1.090
 UMG  C14  C15   single    1.536  0.020  1.536
 UMG  C14  O7    single    1.416  0.020  1.416
 UMG  C14  H14   single    0.970  0.020  1.090
 UMG  C15  O4    single    1.420  0.020  1.420
 UMG  C15  C16   single    1.514  0.020  1.514
 UMG  C15  H15   single    0.970  0.020  1.090
 UMG  N1   C17   single    1.352  0.020  1.352
 UMG  N1   HN1   single    0.860  0.020  1.020
 UMG  C16  O5    single    1.407  0.020  1.407
 UMG  C16  H161  single    0.970  0.020  1.090
 UMG  C16  H162  single    0.970  0.020  1.090
 UMG  O5   HO5   single    0.850  0.020  0.980
 UMG  C17  O6    double    1.221  0.020  1.221
 UMG  C17  C18   single    1.507  0.020  1.507
 UMG  C18  H181  single    0.970  0.020  1.090
 UMG  C18  H182  single    0.970  0.020  1.090
 UMG  C18  H183  single    0.970  0.020  1.090
 UMG  O7   C19   single    1.379  0.020  1.379
 UMG  O8   HO8   single    0.850  0.020  0.980
 UMG  C19  C20   single    1.530  0.020  1.530
 UMG  C19  O9    single    1.397  0.020  1.397
 UMG  C19  H19   single    0.970  0.020  1.090
 UMG  C20  C21   single    1.531  0.020  1.531
 UMG  C20  N2    single    1.441  0.020  1.441
 UMG  C20  H20   single    0.970  0.020  1.090
 UMG  C21  C22   single    1.523  0.020  1.523
 UMG  C21  O13   single    1.399  0.020  1.399
 UMG  C21  H21   single    0.970  0.020  1.090
 UMG  C22  C23   single    1.537  0.020  1.537
 UMG  C22  O10   single    1.413  0.020  1.413
 UMG  C22  H22   single    0.970  0.020  1.090
 UMG  C23  O9    single    1.411  0.020  1.411
 UMG  C23  C24   single    1.513  0.020  1.513
 UMG  C23  H23   single    0.970  0.020  1.090
 UMG  N2   C25   single    1.354  0.020  1.354
 UMG  N2   HN2   single    0.860  0.020  1.020
 UMG  O10  C27   single    1.378  0.020  1.378
 UMG  C24  O11   single    1.407  0.020  1.407
 UMG  C24  H241  single    0.970  0.020  1.090
 UMG  C24  H242  single    0.970  0.020  1.090
 UMG  O11  HOB   single    0.850  0.020  0.980
 UMG  C25  O12   double    1.219  0.020  1.219
 UMG  C25  C26   single    1.508  0.020  1.508
 UMG  C26  H261  single    0.970  0.020  1.090
 UMG  C26  H262  single    0.970  0.020  1.090
 UMG  C26  H263  single    0.970  0.020  1.090
 UMG  O13  HOD   single    0.850  0.020  0.980
 UMG  C27  C28   single    1.534  0.020  1.534
 UMG  C27  O14   single    1.397  0.020  1.397
 UMG  C27  H27   single    0.970  0.020  1.090
 UMG  C28  C29   single    1.524  0.020  1.524
 UMG  C28  N3    single    1.440  0.020  1.440
 UMG  C28  H28   single    0.970  0.020  1.090
 UMG  C29  C30   single    1.526  0.020  1.526
 UMG  C29  O17   single    1.402  0.020  1.402
 UMG  C29  H29   single    0.970  0.020  1.090
 UMG  C30  C31   single    1.533  0.020  1.533
 UMG  C30  O15   single    1.410  0.020  1.410
 UMG  C30  H30   single    0.970  0.020  1.090
 UMG  C31  O14   single    1.413  0.020  1.413
 UMG  C31  C32   single    1.512  0.020  1.512
 UMG  C31  H31   single    0.970  0.020  1.090
 UMG  N3   C33   single    1.350  0.020  1.350
 UMG  N3   HN3   single    0.860  0.020  1.020
 UMG  O15  HOF   single    0.850  0.020  0.980
 UMG  C32  O16   single    1.406  0.020  1.406
 UMG  C32  H321  single    0.970  0.020  1.090
 UMG  C32  H322  single    0.970  0.020  1.090
 UMG  O16  HOG   single    0.850  0.020  0.980
 UMG  O17  HOH   single    0.850  0.020  0.980
 UMG  C33  O18   double    1.221  0.020  1.221
 UMG  C33  C34   single    1.509  0.020  1.509
 UMG  C34  H341  single    0.970  0.020  1.090
 UMG  C34  H342  single    0.970  0.020  1.090
 UMG  C34  H343  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
 UMG  C9    O1   C6    123.02  3.000
 UMG  H2    C2   C1    119.80  3.000
 UMG  H2    C2   C3    118.94  3.000
 UMG  C1    C2   C3    121.26  3.000
 UMG  H3    C3   C4    119.53  3.000
 UMG  H3    C3   C2    120.51  3.000
 UMG  C4    C3   C2    119.96  3.000
 UMG  O3    C4   C5    124.17  3.000
 UMG  O3    C4   C3    115.48  3.000
 UMG  C5    C4   C3    120.36  3.000
 UMG  H5    C5   C6    118.93  3.000
 UMG  H5    C5   C4    122.66  3.000
 UMG  C6    C5   C4    118.40  3.000
 UMG  C1    C6   C5    122.65  3.000
 UMG  C1    C6   O1    121.06  3.000
 UMG  C5    C6   O1    116.28  3.000
 UMG  H7    C7   C9    116.47  3.000
 UMG  H7    C7   C8    121.26  3.000
 UMG  C9    C7   C8    122.27  3.000
 UMG  C10   C8   C1    119.95  3.000
 UMG  C10   C8   C7    121.47  3.000
 UMG  C1    C8   C7    118.58  3.000
 UMG  C8    C1   C6    118.29  3.000
 UMG  C8    C1   C2    124.34  3.000
 UMG  C6    C1   C2    117.37  3.000
 UMG  C7    C9   O2    126.21  3.000
 UMG  C7    C9   O1    116.78  3.000
 UMG  O2    C9   O1    117.01  3.000
 UMG  H103  C10  H102  107.11  3.000
 UMG  H103  C10  H101  108.30  3.000
 UMG  H102  C10  H101  108.40  3.000
 UMG  H103  C10  C8    110.78  3.000
 UMG  H102  C10  C8    110.86  3.000
 UMG  H101  C10  C8    111.26  3.000
 UMG  C11   O3   C4    120.52  3.000
 UMG  H11   C11  O4    106.53  3.000
 UMG  H11   C11  C12   110.54  3.000
 UMG  O4    C11  C12   110.66  3.000
 UMG  H11   C11  O3    109.90  3.000
 UMG  O4    C11  O3    112.54  3.000
 UMG  C12   C11  O3    106.71  3.000
 UMG  H12   C12  N1    107.50  3.000
 UMG  H12   C12  C13   109.01  3.000
 UMG  N1    C12  C13   110.92  3.000
 UMG  H12   C12  C11   106.61  3.000
 UMG  N1    C12  C11   111.61  3.000
 UMG  C13   C12  C11   111.00  3.000
 UMG  H13   C13  O8    110.90  3.000
 UMG  H13   C13  C14   107.38  3.000
 UMG  O8    C13  C14   108.66  3.000
 UMG  H13   C13  C12   108.62  3.000
 UMG  O8    C13  C12   110.83  3.000
 UMG  C14   C13  C12   110.40  3.000
 UMG  H14   C14  O7    110.92  3.000
 UMG  H14   C14  C15   109.79  3.000
 UMG  O7    C14  C15   107.42  3.000
 UMG  H14   C14  C13   109.18  3.000
 UMG  O7    C14  C13   108.68  3.000
 UMG  C15   C14  C13   110.84  3.000
 UMG  H15   C15  C16   108.89  3.000
 UMG  H15   C15  O4    110.38  3.000
 UMG  C16   C15  O4    106.22  3.000
 UMG  H15   C15  C14   107.87  3.000
 UMG  C16   C15  C14   111.92  3.000
 UMG  O4    C15  C14   111.55  3.000
 UMG  C15   O4   C11   116.53  3.000
 UMG  HN1   N1   C17   118.03  3.000
 UMG  HN1   N1   C12   117.64  3.000
 UMG  C17   N1   C12   124.30  3.000
 UMG  H162  C16  H161  107.05  3.000
 UMG  H162  C16  O5    112.06  3.000
 UMG  H161  C16  O5    111.22  3.000
 UMG  H162  C16  C15   108.86  3.000
 UMG  H161  C16  C15   108.83  3.000
 UMG  O5    C16  C15   108.73  3.000
 UMG  HO5   O5   C16   107.95  3.000
 UMG  C18   C17  O6    122.10  3.000
 UMG  C18   C17  N1    114.72  3.000
 UMG  O6    C17  N1    123.17  3.000
 UMG  H183  C18  H182  108.07  3.000
 UMG  H183  C18  H181  108.82  3.000
 UMG  H182  C18  H181  107.47  3.000
 UMG  H183  C18  C17   113.43  3.000
 UMG  H182  C18  C17   109.09  3.000
 UMG  H181  C18  C17   109.78  3.000
 UMG  C19   O7   C14   118.61  3.000
 UMG  HO8   O8   C13   108.13  3.000
 UMG  H19   C19  O9    109.68  3.000
 UMG  H19   C19  C20   109.75  3.000
 UMG  O9    C19  C20   109.87  3.000
 UMG  H19   C19  O7    111.10  3.000
 UMG  O9    C19  O7    108.70  3.000
 UMG  C20   C19  O7    107.71  3.000
 UMG  H20   C20  N2    108.11  3.000
 UMG  H20   C20  C21   108.71  3.000
 UMG  N2    C20  C21   109.90  3.000
 UMG  H20   C20  C19   107.99  3.000
 UMG  N2    C20  C19   111.16  3.000
 UMG  C21   C20  C19   110.87  3.000
 UMG  H21   C21  O13   110.80  3.000
 UMG  H21   C21  C22   106.95  3.000
 UMG  O13   C21  C22   109.17  3.000
 UMG  H21   C21  C20   108.22  3.000
 UMG  O13   C21  C20   111.15  3.000
 UMG  C22   C21  C20   110.46  3.000
 UMG  H22   C22  O10   111.34  3.000
 UMG  H22   C22  C23   109.50  3.000
 UMG  O10   C22  C23   109.70  3.000
 UMG  H22   C22  C21   109.34  3.000
 UMG  O10   C22  C21   108.01  3.000
 UMG  C23   C22  C21   108.90  3.000
 UMG  H23   C23  C24   108.43  3.000
 UMG  H23   C23  O9    110.50  3.000
 UMG  C24   C23  O9    107.30  3.000
 UMG  H23   C23  C22   107.82  3.000
 UMG  C24   C23  C22   113.15  3.000
 UMG  O9    C23  C22   109.65  3.000
 UMG  C23   O9   C19   114.04  3.000
 UMG  HN2   N2   C25   117.65  3.000
 UMG  HN2   N2   C20   117.27  3.000
 UMG  C25   N2   C20   124.15  3.000
 UMG  C27   O10  C22   117.60  3.000
 UMG  H242  C24  H241  107.17  3.000
 UMG  H242  C24  O11   112.13  3.000
 UMG  H241  C24  O11   110.90  3.000
 UMG  H242  C24  C23   109.02  3.000
 UMG  H241  C24  C23   108.91  3.000
 UMG  O11   C24  C23   108.65  3.000
 UMG  HOB   O11  C24   107.99  3.000
 UMG  C26   C25  O12   122.36  3.000
 UMG  C26   C25  N2    114.50  3.000
 UMG  O12   C25  N2    123.13  3.000
 UMG  H263  C26  H262  107.58  3.000
 UMG  H263  C26  H261  107.74  3.000
 UMG  H262  C26  H261  109.10  3.000
 UMG  H263  C26  C25   108.85  3.000
 UMG  H262  C26  C25   113.14  3.000
 UMG  H261  C26  C25   110.26  3.000
 UMG  HOD   O13  C21   107.82  3.000
 UMG  H27   C27  O14   109.32  3.000
 UMG  H27   C27  C28   108.93  3.000
 UMG  O14   C27  C28   110.68  3.000
 UMG  H27   C27  O10   111.24  3.000
 UMG  O14   C27  O10   108.85  3.000
 UMG  C28   C27  O10   107.82  3.000
 UMG  H28   C28  N3    108.62  3.000
 UMG  H28   C28  C29   109.26  3.000
 UMG  N3    C28  C29   110.60  3.000
 UMG  H28   C28  C27   108.17  3.000
 UMG  N3    C28  C27   110.60  3.000
 UMG  C29   C28  C27   109.54  3.000
 UMG  H29   C29  O17   110.77  3.000
 UMG  H29   C29  C30   107.07  3.000
 UMG  O17   C29  C30   112.00  3.000
 UMG  H29   C29  C28   108.17  3.000
 UMG  O17   C29  C28   108.05  3.000
 UMG  C30   C29  C28   110.72  3.000
 UMG  H30   C30  O15   111.25  3.000
 UMG  H30   C30  C31   108.45  3.000
 UMG  O15   C30  C31   112.19  3.000
 UMG  H30   C30  C29   108.57  3.000
 UMG  O15   C30  C29   106.70  3.000
 UMG  C31   C30  C29   109.62  3.000
 UMG  H31   C31  C32   108.96  3.000
 UMG  H31   C31  O14   110.31  3.000
 UMG  C32   C31  O14   108.19  3.000
 UMG  H31   C31  C30   108.44  3.000
 UMG  C32   C31  C30   112.21  3.000
 UMG  O14   C31  C30   108.74  3.000
 UMG  C31   O14  C27   112.99  3.000
 UMG  HN3   N3   C33   117.89  3.000
 UMG  HN3   N3   C28   117.13  3.000
 UMG  C33   N3   C28   124.45  3.000
 UMG  HOF   O15  C30   109.30  3.000
 UMG  H322  C32  H321  107.12  3.000
 UMG  H322  C32  O16   111.97  3.000
 UMG  H321  C32  O16   111.42  3.000
 UMG  H322  C32  C31   108.92  3.000
 UMG  H321  C32  C31   108.21  3.000
 UMG  O16   C32  C31   109.08  3.000
 UMG  HOG   O16  C32   107.94  3.000
 UMG  HOH   O17  C29   107.85  3.000
 UMG  C34   C33  O18   122.34  3.000
 UMG  C34   C33  N3    114.35  3.000
 UMG  O18   C33  N3    123.30  3.000
 UMG  H343  C34  H342  107.52  3.000
 UMG  H343  C34  H341  107.80  3.000
 UMG  H342  C34  H341  109.04  3.000
 UMG  H343  C34  C33   109.01  3.000
 UMG  H342  C34  C33   113.00  3.000
 UMG  H341  C34  C33   110.30  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
 UMG  CONST_01  C4    C5   C6   O1    180.00   0.0  0
 UMG  CONST_02  C2    C1   C6   O1    180.00   0.0  0
 UMG  CONST_03  C8    C1   C6   O1      0.00   0.0  0
 UMG  CONST_04  C8    C7   C9   O1      0.00   0.0  0
 UMG  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 UMG  CONST_06  C5    C6   C1   C2      0.00   0.0  0
 UMG  CONST_07  C7    C8   C1   C2    180.00   0.0  0
 UMG  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 UMG  CONST_09  C8    C1   C2   C3    180.00   0.0  0
 UMG  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 UMG  CONST_11  C1    C2   C3   C4      0.00   0.0  0
 UMG  CONST_12  C1    C6   C5   C4      0.00   0.0  0
 UMG  CONST_13  C9    O1   C6   C5    180.00   0.0  0
 UMG  CONST_14  C8    C1   C6   C5    180.00   0.0  0
 UMG  CONST_15  C7    C9   O1   C6      0.00   0.0  0
 UMG  CONST_16  C7    C8   C1   C6      0.00   0.0  0
 UMG  CONST_17  C9    O1   C6   C1      0.00   0.0  0
 UMG  CONST_18  C9    C7   C8   C1      0.00   0.0  0
 UMG  CONST_19  O3    C4   C3   C2    180.00   0.0  0
 UMG  CONST_20  C10   C8   C1   C2      0.00   0.0  0
 UMG  CONST_21  C6    O1   C9   O2    180.00   0.0  0
 UMG  CONST_22  C8    C7   C9   O2    180.00   0.0  0
 UMG  CONST_23  O3    C4   C5   C6    180.00   0.0  0
 UMG  CONST_24  C10   C8   C1   C6    180.00   0.0  0
 UMG  CONST_25  C10   C8   C7   C9    180.00   0.0  0
 UMG  CONST_26  H5    C5   C6   O1      0.00   0.0  0
 UMG  CONST_27  H7    C7   C9   O1    180.00   0.0  0
 UMG  CONST_28  H2    C2   C3   C4    180.00   0.0  0
 UMG  CONST_29  H3    C3   C4   C5    180.00   0.0  0
 UMG  CONST_30  O6    C17  N1   C12     0.00   0.0  0
 UMG  CONST_31  C18   C17  N1   C12   180.00   0.0  0
 UMG  CONST_32  O12   C25  N2   C20     0.00   0.0  0
 UMG  CONST_33  C26   C25  N2   C20   180.00   0.0  0
 UMG  CONST_34  O18   C33  N3   C28     0.00   0.0  0
 UMG  CONST_35  C34   C33  N3   C28   180.00   0.0  0
 UMG  CONST_36  HN1   N1   C17  O6    180.00   0.0  0
 UMG  CONST_37  HN2   N2   C25  O12   180.00   0.0  0
 UMG  CONST_38  HN3   N3   C33  O18   180.00   0.0  0
 UMG  Var_01    H101  C10  C8   C7      0.84  30.0  2
 UMG  Var_02    H181  C18  C17  N1    137.18  30.0  3
 UMG  Var_03    H261  C26  C25  N2   -147.35  30.0  3
 UMG  Var_04    H341  C34  C33  N3   -150.24  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
 UMG  chir_01  C11  O3   C12  O4   positiv
 UMG  chir_02  C12  N1   C13  C11  positiv
 UMG  chir_03  C13  O8   C12  C14  positiv
 UMG  chir_04  C14  O7   C15  C13  positiv
 UMG  chir_05  C15  O4   C14  C16  negativ
 UMG  chir_06  C19  O7   O9   C20  positiv
 UMG  chir_07  C20  N2   C21  C19  positiv
 UMG  chir_08  C21  O13  C20  C22  positiv
 UMG  chir_09  C22  O10  C23  C21  positiv
 UMG  chir_10  C23  O9   C22  C24  negativ
 UMG  chir_11  C27  O14  O10  C28  negativ
 UMG  chir_12  C28  N3   C29  C27  positiv
 UMG  chir_13  C29  O17  C28  C30  positiv
 UMG  chir_14  C30  O15  C31  C29  positiv
 UMG  chir_15  C31  O14  C30  C32  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
 UMG  plan-1  C12  0.020
 UMG  plan-1  N1   0.020
 UMG  plan-1  C17  0.020
 UMG  plan-1  O6   0.020
 UMG  plan-1  C18  0.020
 UMG  plan-1  HN1  0.020
 UMG  plan-2  O1   0.020
 UMG  plan-2  C2   0.020
 UMG  plan-2  C3   0.020
 UMG  plan-2  C4   0.020
 UMG  plan-2  C5   0.020
 UMG  plan-2  C6   0.020
 UMG  plan-2  C8   0.020
 UMG  plan-2  C1   0.020
 UMG  plan-2  O3   0.020
 UMG  plan-2  H2   0.020
 UMG  plan-2  H3   0.020
 UMG  plan-2  H5   0.020
 UMG  plan-3  C20  0.020
 UMG  plan-3  N2   0.020
 UMG  plan-3  C25  0.020
 UMG  plan-3  O12  0.020
 UMG  plan-3  C26  0.020
 UMG  plan-3  HN2  0.020
 UMG  plan-4  C28  0.020
 UMG  plan-4  N3   0.020
 UMG  plan-4  C33  0.020
 UMG  plan-4  O18  0.020
 UMG  plan-4  C34  0.020
 UMG  plan-4  HN3  0.020
 UMG  plan-5  O1   0.020
 UMG  plan-5  O2   0.020
 UMG  plan-5  C7   0.020
 UMG  plan-5  C9   0.020

