# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 18:28:05 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]2O)[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
 M5S  M5S  alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranose  ligand  108  56  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M5S
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
 M5S  O25   O  OH1   0  -0.668   7.6699   1.8898  -2.3083
 M5S  C25   C  CH1   0  -0.027   6.6854   0.9589  -1.9373
 M5S  C35   C  CH1   0   0.002   7.3453  -0.1395  -1.1090
 M5S  O35   O  OH1   0  -0.673   8.4372  -0.7342  -1.7708
 M5S  C45   C  CH1   0   0.037   7.8525   0.4166   0.2167
 M5S  O45   O  OH1   0  -0.677   8.3316  -0.6136   1.0484
 M5S  C55   C  CH1   0  -0.017   6.6999   1.1072   0.9480
 M5S  C65   C  CH2   0  -0.160   7.1639   1.7996   2.2111
 M5S  O65   O  OH1   0  -0.664   6.0438   2.3352   2.8756
 M5S  O05   O  O2    0  -0.498   6.1150   2.0988   0.1172
 M5S  C15   C  CH1   0   0.226   5.5999   1.6393  -1.0962
 M5S  O15   O  O2    0  -0.499   4.5634   0.7254  -0.9343
 M5S  C34   C  CH1   0   0.011   3.3090   1.2368  -0.5587
 M5S  C44   C  CH1   0   0.003   2.2497   0.5101  -1.3818
 M5S  O44   O  OH1   0  -0.664   2.4346   0.8806  -2.7280
 M5S  C24   C  CH1   0  -0.013   3.0618   1.1259   0.9432
 M5S  O24   O  OH1   0  -0.677   3.3306  -0.1923   1.3654
 M5S  C14   C  CH1   0   0.284   1.6139   1.5197   1.2231
 M5S  O14   O  OH1   0  -0.661   1.3715   1.3377   2.5677
 M5S  O04   O  O2    0  -0.478   0.7313   0.7119   0.4911
 M5S  C54   C  CH1   0  -0.032   0.8444   0.9048  -0.8982
 M5S  C64   C  CH2   0  -0.169  -0.2149   0.0592  -1.5715
 M5S  O12   O  O2    0  -0.504  -1.4974   0.4942  -1.1667
 M5S  C12   C  CH1   0   0.255  -2.4979  -0.4663  -1.3121
 M5S  O02   O  O2    0  -0.489  -2.3281  -1.5487  -0.4492
 M5S  C22   C  CH1   0  -0.022  -3.8540   0.2113  -1.0854
 M5S  O22   O  OH1   0  -0.671  -4.8891  -0.6650  -1.4572
 M5S  C32   C  CH1   0   0.019  -4.0346   0.5448   0.3934
 M5S  O13   O  O2    0  -0.504  -5.3413   1.0052   0.6530
 M5S  C13   C  CH1   0   0.225  -5.4810   2.3510   0.9644
 M5S  O03   O  O2    0  -0.499  -5.3702   3.1752  -0.1591
 M5S  C53   C  CH1   0  -0.014  -6.3530   2.9733  -1.1613
 M5S  C63   C  CH2   0  -0.161  -6.0429   3.9311  -2.2914
 M5S  C43   C  CH1   0   0.035  -7.7544   3.1952  -0.5900
 M5S  O43   O  OH1   0  -0.677  -8.6823   2.8788  -1.6016
 M5S  C33   C  CH1   0   0.002  -7.9491   2.2993   0.6285
 M5S  O33   O  OH1   0  -0.673  -9.2301   2.5640   1.1499
 M5S  C23   C  CH1   0  -0.030  -6.8394   2.5291   1.6498
 M5S  O23   O  OH1   0  -0.669  -6.9642   3.8338   2.1563
 M5S  C42   C  CH1   0   0.018  -3.7682  -0.6683   1.2790
 M5S  O42   O  OH1   0  -0.668  -3.8061  -0.2323   2.6179
 M5S  C52   C  CH1   0  -0.036  -2.3845  -1.2243   0.9315
 M5S  C62   C  CH2   0  -0.160  -2.0130  -2.4768   1.6979
 M5S  O11   O  O2    0  -0.494  -0.6101  -2.5993   1.6125
 M5S  C11   C  CH1   0   0.239  -0.0431  -3.8601   1.7399
 M5S  O01   O  O2    0  -0.499  -0.3736  -4.7190   0.6901
 M5S  C51   C  CH1   0  -0.013   0.0018  -4.2858  -0.6081
 M5S  C61   C  CH2   0  -0.163  -0.3471  -5.4031  -1.5686
 M5S  O61   O  OH1   0  -0.669  -1.7432  -5.5853  -1.5826
 M5S  C41   C  CH1   0   0.017   1.4946  -3.9516  -0.6787
 M5S  O41   O  OH1   0  -0.675   1.7264  -3.3274  -1.9235
 M5S  C31   C  CH1   0  -0.029   1.9001  -3.0302   0.4648
 M5S  O31   O  OH1   0  -0.710   3.2880  -2.8065   0.3804
 M5S  C21   C  CH1   0  -0.010   1.4700  -3.6199   1.8028
 M5S  O21   O  OH1   0  -0.671   2.1666  -4.8198   2.0205
 M5S  O63   O  OH1   0  -0.667  -4.7894   3.5951  -2.8394
 M5S  HO25  H  HOH1  0   0.455   7.2818   2.5130  -2.9303
 M5S  H25   H  HCH1  0   0.230   6.2063   0.5126  -2.8201
 M5S  H35   H  HCH1  0   0.227   6.5746  -0.8889  -0.8837
 M5S  HO35  H  HOH1  0   0.457   8.0986  -1.3589  -2.4190
 M5S  H45   H  HCH1  0   0.210   8.6408   1.1584   0.0201
 M5S  HO45  H  HOH1  0   0.452   9.0216  -1.0830   0.5679
 M5S  H55   H  HCH1  0   0.232   5.9545   0.3464   1.2144
 M5S  H65   H  HCH2  0   0.210   7.6903   1.0682   2.8331
 M5S  H65A  H  HCH2  0   0.192   7.8921   2.5793   1.9461
 M5S  HO65  H  HOH1  0   0.455   6.3452   2.7216   3.7026
 M5S  H15   H  HCH1  0   0.240   5.2393   2.5404  -1.6122
 M5S  H34   H  HCH1  0   0.238   3.2406   2.3074  -0.8087
 M5S  H44   H  HCH1  0   0.225   2.3790  -0.5725  -1.2543
 M5S  HO44  H  HOH1  0   0.457   2.2250   0.1338  -3.2941
 M5S  H24   H  HCH1  0   0.252   3.7194   1.8323   1.4638
 M5S  HO24  H  HOH1  0   0.465   3.1507  -0.2575   2.3099
 M5S  H54   H  HCH1  0   0.227   0.6820   1.9665  -1.1513
 M5S  H64   H  HCH2  0   0.222  -0.1172   0.1490  -2.6599
 M5S  H64A  H  HCH2  0   0.233  -0.0469  -0.9905  -1.3090
 M5S  H12   H  HCH1  0   0.232  -2.4729  -0.8997  -2.3224
 M5S  H22   H  HCH1  0   0.240  -3.8818   1.1350  -1.6766
 M5S  HO22  H  HOH1  0   0.456  -4.9229  -0.7080  -2.4174
 M5S  H32   H  HCH1  0   0.237  -3.2975   1.3173   0.6543
 M5S  H13   H  HCH1  0   0.239  -4.6770   2.6793   1.6376
 M5S  H53   H  HCH1  0   0.228  -6.3026   1.9447  -1.5454
 M5S  H63   H  HCH2  0   0.211  -6.8418   3.8583  -3.0364
 M5S  H63A  H  HCH2  0   0.195  -6.0566   4.9591  -1.9023
 M5S  H43   H  HCH1  0   0.211  -7.8531   4.2477  -0.2842
 M5S  HO43  H  HOH1  0   0.452  -9.5646   2.9366  -1.2198
 M5S  H33   H  HCH1  0   0.227  -7.8764   1.2573   0.2877
 M5S  HO33  H  HOH1  0   0.457  -9.4924   1.8294   1.7128
 M5S  H23   H  HCH1  0   0.231  -6.9191   1.7806   2.4504
 M5S  HO23  H  HOH1  0   0.455  -6.3677   3.9297   2.9050
 M5S  H42   H  HCH1  0   0.229  -4.5313  -1.4342   1.0875
 M5S  HO42  H  HOH1  0   0.458  -4.1691  -0.9324   3.1659
 M5S  H52   H  HCH1  0   0.242  -1.6376  -0.4564   1.1738
 M5S  H62   H  HCH2  0   0.217  -2.3161  -2.3865   2.7473
 M5S  H62A  H  HCH2  0   0.222  -2.5315  -3.3440   1.2745
 M5S  H11   H  HCH1  0   0.230  -0.3981  -4.3713   2.6468
 M5S  H51   H  HCH1  0   0.244  -0.5660  -3.3887  -0.8864
 M5S  H61   H  HCH2  0   0.206   0.0341  -5.1349  -2.5603
 M5S  H61A  H  HCH2  0   0.192   0.1797  -6.3169  -1.2581
 M5S  HO61  H  HOH1  0   0.453  -1.9420  -6.2828  -2.2134
 M5S  H41   H  HCH1  0   0.207   2.0730  -4.8852  -0.6054
 M5S  HO41  H  HOH1  0   0.449   2.6620  -3.1025  -1.9596
 M5S  H31   H  HCH1  0   0.246   1.3544  -2.0866   0.3465
 M5S  HO31  H  HOH1  0   0.461   3.4503  -1.8871   0.6461
 M5S  H21   H  HCH1  0   0.220   1.6703  -2.8910   2.6007
 M5S  HO21  H  HOH1  0   0.453   1.9790  -5.1268   2.9128
 M5S  HO63  H  HOH1  0   0.456  -4.6213   4.1851  -3.5794
 M5S  H511  H  HCH1  0   0.188   1.4767   2.5738   0.9200
 M5S  H521  H  HOH1  0   0.465   0.5007   1.6857   2.7885

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
 M5S  O25  C25   single  1.405  0.020  1.405
 M5S  O25  HO25  single  0.850  0.020  0.980
 M5S  C25  C35   single  1.526  0.020  1.526
 M5S  C25  C15   single  1.533  0.020  1.533
 M5S  C25  H25   single  0.970  0.020  1.090
 M5S  C35  O35   single  1.409  0.020  1.409
 M5S  C35  C45   single  1.524  0.020  1.524
 M5S  C35  H35   single  0.970  0.020  1.090
 M5S  O35  HO35  single  0.850  0.020  0.980
 M5S  C45  O45   single  1.408  0.020  1.408
 M5S  C45  C55   single  1.530  0.020  1.530
 M5S  C45  H45   single  0.970  0.020  1.090
 M5S  O45  HO45  single  0.850  0.020  0.980
 M5S  C55  C65   single  1.513  0.020  1.513
 M5S  C55  O05   single  1.420  0.020  1.420
 M5S  C55  H55   single  0.970  0.020  1.090
 M5S  C65  O65   single  1.408  0.020  1.408
 M5S  C65  H65   single  0.970  0.020  1.090
 M5S  C65  H65A  single  0.970  0.020  1.090
 M5S  O65  HO65  single  0.850  0.020  0.980
 M5S  O05  C15   single  1.396  0.020  1.396
 M5S  C15  O15   single  1.391  0.020  1.391
 M5S  C15  H15   single  0.970  0.020  1.090
 M5S  O15  C34   single  1.406  0.020  1.406
 M5S  C34  C44   single  1.526  0.020  1.526
 M5S  C34  C24   single  1.526  0.020  1.526
 M5S  C34  H34   single  0.970  0.020  1.090
 M5S  C44  O44   single  1.408  0.020  1.408
 M5S  C44  C54   single  1.538  0.020  1.538
 M5S  C44  H44   single  0.970  0.020  1.090
 M5S  O44  HO44  single  0.850  0.020  0.980
 M5S  C24  O24   single  1.410  0.020  1.410
 M5S  C24  C14   single  1.526  0.020  1.526
 M5S  C24  H24   single  0.970  0.020  1.090
 M5S  O24  HO24  single  0.850  0.020  0.980
 M5S  C14  O14   single  1.378  0.020  1.378
 M5S  C14  O04   single  1.403  0.020  1.403
 M5S  O04  C54   single  1.407  0.020  1.407
 M5S  C54  C64   single  1.513  0.020  1.513
 M5S  C54  H54   single  0.970  0.020  1.090
 M5S  C64  O12   single  1.414  0.020  1.414
 M5S  C64  H64   single  0.970  0.020  1.090
 M5S  C64  H64A  single  0.970  0.020  1.090
 M5S  O12  C12   single  1.394  0.020  1.394
 M5S  C12  O02   single  1.395  0.020  1.395
 M5S  C12  C22   single  1.533  0.020  1.533
 M5S  C12  H12   single  0.970  0.020  1.090
 M5S  O02  C52   single  1.419  0.020  1.419
 M5S  C22  O22   single  1.406  0.020  1.406
 M5S  C22  C32   single  1.527  0.020  1.527
 M5S  C22  H22   single  0.970  0.020  1.090
 M5S  O22  HO22  single  0.850  0.020  0.980
 M5S  C32  O13   single  1.409  0.020  1.409
 M5S  C32  C42   single  1.525  0.020  1.525
 M5S  C32  H32   single  0.970  0.020  1.090
 M5S  O13  C13   single  1.388  0.020  1.388
 M5S  C13  O03   single  1.398  0.020  1.398
 M5S  C13  C23   single  1.532  0.020  1.532
 M5S  C13  H13   single  0.970  0.020  1.090
 M5S  O03  C53   single  1.418  0.020  1.418
 M5S  C53  C63   single  1.513  0.020  1.513
 M5S  C53  C43   single  1.530  0.020  1.530
 M5S  C53  H53   single  0.970  0.020  1.090
 M5S  C63  O63   single  1.409  0.020  1.409
 M5S  C63  H63   single  0.970  0.020  1.090
 M5S  C63  H63A  single  0.970  0.020  1.090
 M5S  C43  O43   single  1.409  0.020  1.409
 M5S  C43  C33   single  1.525  0.020  1.525
 M5S  C43  H43   single  0.970  0.020  1.090
 M5S  O43  HO43  single  0.850  0.020  0.980
 M5S  C33  O33   single  1.408  0.020  1.408
 M5S  C33  C23   single  1.526  0.020  1.526
 M5S  C33  H33   single  0.970  0.020  1.090
 M5S  O33  HO33  single  0.850  0.020  0.980
 M5S  C23  O23   single  1.405  0.020  1.405
 M5S  C23  H23   single  0.970  0.020  1.090
 M5S  O23  HO23  single  0.850  0.020  0.980
 M5S  C42  O42   single  1.409  0.020  1.409
 M5S  C42  C52   single  1.531  0.020  1.531
 M5S  C42  H42   single  0.970  0.020  1.090
 M5S  O42  HO42  single  0.850  0.020  0.980
 M5S  C52  C62   single  1.515  0.020  1.515
 M5S  C52  H52   single  0.970  0.020  1.090
 M5S  C62  O11   single  1.411  0.020  1.411
 M5S  C62  H62   single  0.970  0.020  1.090
 M5S  C62  H62A  single  0.970  0.020  1.090
 M5S  O11  C11   single  1.388  0.020  1.388
 M5S  C11  O01   single  1.396  0.020  1.396
 M5S  C11  C21   single  1.533  0.020  1.533
 M5S  C11  H11   single  0.970  0.020  1.090
 M5S  O01  C51   single  1.419  0.020  1.419
 M5S  C51  C61   single  1.514  0.020  1.514
 M5S  C51  C41   single  1.531  0.020  1.531
 M5S  C51  H51   single  0.970  0.020  1.090
 M5S  C61  O61   single  1.408  0.020  1.408
 M5S  C61  H61   single  0.970  0.020  1.090
 M5S  C61  H61A  single  0.970  0.020  1.090
 M5S  O61  HO61  single  0.850  0.020  0.980
 M5S  C41  O41   single  1.412  0.020  1.412
 M5S  C41  C31   single  1.523  0.020  1.523
 M5S  C41  H41   single  0.970  0.020  1.090
 M5S  O41  HO41  single  0.850  0.020  0.980
 M5S  C31  O31   single  1.408  0.020  1.408
 M5S  C31  C21   single  1.524  0.020  1.524
 M5S  C31  H31   single  0.970  0.020  1.090
 M5S  O31  HO31  single  0.850  0.020  0.980
 M5S  C21  O21   single  1.404  0.020  1.404
 M5S  C21  H21   single  0.970  0.020  1.090
 M5S  O21  HO21  single  0.850  0.020  0.980
 M5S  O63  HO63  single  0.850  0.020  0.980
 M5S  C14  H511  single  0.970  0.020  1.090
 M5S  O14  H521  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
 M5S  HO25  O25  C25  108.50  3.000
 M5S  H25   C25  C15  108.20  3.000
 M5S  H25   C25  C35  109.41  3.000
 M5S  C15   C25  C35  109.15  3.000
 M5S  H25   C25  O25  111.25  3.000
 M5S  C15   C25  O25  110.31  3.000
 M5S  C35   C25  O25  108.50  3.000
 M5S  H35   C35  C45  107.70  3.000
 M5S  H35   C35  O35  110.62  3.000
 M5S  C45   C35  O35  107.74  3.000
 M5S  H35   C35  C25  107.40  3.000
 M5S  C45   C35  C25  110.70  3.000
 M5S  O35   C35  C25  112.59  3.000
 M5S  HO35  O35  C35  108.55  3.000
 M5S  H45   C45  C55  108.72  3.000
 M5S  H45   C45  O45  110.80  3.000
 M5S  C55   C45  O45  107.71  3.000
 M5S  H45   C45  C35  109.20  3.000
 M5S  C55   C45  C35  109.25  3.000
 M5S  O45   C45  C35  111.10  3.000
 M5S  HO45  O45  C45  107.80  3.000
 M5S  H55   C55  O05  110.26  3.000
 M5S  H55   C55  C65  108.82  3.000
 M5S  O05   C55  C65  107.17  3.000
 M5S  H55   C55  C45  108.34  3.000
 M5S  O05   C55  C45  110.24  3.000
 M5S  C65   C55  C45  112.00  3.000
 M5S  H65A  C65  H65  107.00  3.000
 M5S  H65A  C65  O65  111.77  3.000
 M5S  H65   C65  O65  111.62  3.000
 M5S  H65A  C65  C55  109.05  3.000
 M5S  H65   C65  C55  108.42  3.000
 M5S  O65   C65  C55  108.90  3.000
 M5S  HO65  O65  C65  108.02  3.000
 M5S  C15   O05  C55  115.52  3.000
 M5S  H15   C15  O15  110.41  3.000
 M5S  H15   C15  O05  105.03  3.000
 M5S  O15   C15  O05  112.95  3.000
 M5S  H15   C15  C25  109.80  3.000
 M5S  O15   C15  C25  107.45  3.000
 M5S  O05   C15  C25  111.21  3.000
 M5S  C34   O15  C15  117.18  3.000
 M5S  H34   C34  C24  106.50  3.000
 M5S  H34   C34  C44  107.30  3.000
 M5S  C24   C34  C44  112.57  3.000
 M5S  H34   C34  O15  110.38  3.000
 M5S  C24   C34  O15  112.39  3.000
 M5S  C44   C34  O15  107.59  3.000
 M5S  H44   C44  C54  108.92  3.000
 M5S  H44   C44  O44  110.79  3.000
 M5S  C54   C44  O44  110.68  3.000
 M5S  H44   C44  C34  108.98  3.000
 M5S  C54   C44  C34  110.04  3.000
 M5S  O44   C44  C34  107.41  3.000
 M5S  HO44  O44  C44  109.29  3.000
 M5S  H24   C24  C14  108.40  3.000
 M5S  H24   C24  O24  110.23  3.000
 M5S  C14   C24  O24  111.54  3.000
 M5S  H24   C24  C34  108.86  3.000
 M5S  C14   C24  C34  108.38  3.000
 M5S  O24   C24  C34  109.38  3.000
 M5S  HO24  O24  C24  108.73  3.000
 M5S  H511  C14  O04  109.14  3.000
 M5S  H511  C14  O14  111.81  3.000
 M5S  O04   C14  O14  108.81  3.000
 M5S  H511  C14  C24  108.27  3.000
 M5S  O04   C14  C24  110.65  3.000
 M5S  O14   C14  C24  108.16  3.000
 M5S  H521  O14  C14  109.57  3.000
 M5S  C54   O04  C14  112.69  3.000
 M5S  H54   C54  C64  109.42  3.000
 M5S  H54   C54  O04  110.27  3.000
 M5S  C64   C54  O04  107.84  3.000
 M5S  H54   C54  C44  108.02  3.000
 M5S  C64   C54  C44  110.88  3.000
 M5S  O04   C54  C44  110.41  3.000
 M5S  H64A  C64  H64  107.62  3.000
 M5S  H64A  C64  O12  111.44  3.000
 M5S  H64   C64  O12  109.87  3.000
 M5S  H64A  C64  C54  108.76  3.000
 M5S  H64   C64  C54  109.48  3.000
 M5S  O12   C64  C54  109.62  3.000
 M5S  C12   O12  C64  114.15  3.000
 M5S  H12   C12  C22  109.28  3.000
 M5S  H12   C12  O02  105.05  3.000
 M5S  C22   C12  O02  111.06  3.000
 M5S  H12   C12  O12  110.55  3.000
 M5S  C22   C12  O12  108.35  3.000
 M5S  O02   C12  O12  112.50  3.000
 M5S  C52   O02  C12  114.81  3.000
 M5S  H22   C22  C32  109.57  3.000
 M5S  H22   C22  O22  111.32  3.000
 M5S  C32   C22  O22  107.76  3.000
 M5S  H22   C22  C12  108.36  3.000
 M5S  C32   C22  C12  110.15  3.000
 M5S  O22   C22  C12  109.68  3.000
 M5S  HO22  O22  C22  108.52  3.000
 M5S  H32   C32  C42  107.69  3.000
 M5S  H32   C32  O13  110.39  3.000
 M5S  C42   C32  O13  108.34  3.000
 M5S  H32   C32  C22  107.71  3.000
 M5S  C42   C32  C22  111.59  3.000
 M5S  O13   C32  C22  111.07  3.000
 M5S  C13   O13  C32  116.82  3.000
 M5S  H13   C13  C23  109.87  3.000
 M5S  H13   C13  O03  104.97  3.000
 M5S  C23   C13  O03  111.18  3.000
 M5S  H13   C13  O13  110.69  3.000
 M5S  C23   C13  O13  107.60  3.000
 M5S  O03   C13  O13  112.54  3.000
 M5S  C53   O03  C13  115.41  3.000
 M5S  H53   C53  C43  107.96  3.000
 M5S  H53   C53  C63  108.78  3.000
 M5S  C43   C53  C63  112.01  3.000
 M5S  H53   C53  O03  110.39  3.000
 M5S  C43   C53  O03  110.51  3.000
 M5S  C63   C53  O03  107.20  3.000
 M5S  H63A  C63  H63  107.10  3.000
 M5S  H63A  C63  O63  111.82  3.000
 M5S  H63   C63  O63  111.64  3.000
 M5S  H63A  C63  C53  108.96  3.000
 M5S  H63   C63  C53  108.45  3.000
 M5S  O63   C63  C53  108.77  3.000
 M5S  H43   C43  C33  109.17  3.000
 M5S  H43   C43  O43  110.81  3.000
 M5S  C33   C43  O43  110.96  3.000
 M5S  H43   C43  C53  108.95  3.000
 M5S  C33   C43  C53  109.28  3.000
 M5S  O43   C43  C53  107.62  3.000
 M5S  HO43  O43  C43  107.77  3.000
 M5S  H33   C33  C23  107.60  3.000
 M5S  H33   C33  O33  110.69  3.000
 M5S  C23   C33  O33  112.67  3.000
 M5S  H33   C33  C43  107.51  3.000
 M5S  C23   C33  C43  110.71  3.000
 M5S  O33   C33  C43  107.55  3.000
 M5S  HO33  O33  C33  108.74  3.000
 M5S  H23   C23  O23  111.31  3.000
 M5S  H23   C23  C33  109.41  3.000
 M5S  O23   C23  C33  108.46  3.000
 M5S  H23   C23  C13  108.12  3.000
 M5S  O23   C23  C13  110.36  3.000
 M5S  C33   C23  C13  109.15  3.000
 M5S  HO23  O23  C23  108.54  3.000
 M5S  H42   C42  C52  109.58  3.000
 M5S  H42   C42  O42  111.28  3.000
 M5S  C52   C42  O42  110.63  3.000
 M5S  H42   C42  C32  109.40  3.000
 M5S  C52   C42  C32  108.35  3.000
 M5S  O42   C42  C32  107.51  3.000
 M5S  HO42  O42  C42  109.08  3.000
 M5S  H52   C52  C62  107.44  3.000
 M5S  H52   C52  C42  108.10  3.000
 M5S  C62   C52  C42  114.03  3.000
 M5S  H52   C52  O02  110.32  3.000
 M5S  C62   C52  O02  107.06  3.000
 M5S  C42   C52  O02  109.86  3.000
 M5S  H62A  C62  H62  107.72  3.000
 M5S  H62A  C62  O11  112.25  3.000
 M5S  H62   C62  O11  109.88  3.000
 M5S  H62A  C62  C52  110.05  3.000
 M5S  H62   C62  C52  110.39  3.000
 M5S  O11   C62  C52  106.57  3.000
 M5S  C11   O11  C62  118.65  3.000
 M5S  H11   C11  C21  110.94  3.000
 M5S  H11   C11  O01  104.93  3.000
 M5S  C21   C11  O01  111.15  3.000
 M5S  H11   C11  O11  111.46  3.000
 M5S  C21   C11  O11  105.34  3.000
 M5S  O01   C11  O11  113.14  3.000
 M5S  C51   O01  C11  115.94  3.000
 M5S  H51   C51  C41  108.32  3.000
 M5S  H51   C51  C61  108.85  3.000
 M5S  C41   C51  C61  110.88  3.000
 M5S  H51   C51  O01  110.16  3.000
 M5S  C41   C51  O01  111.51  3.000
 M5S  C61   C51  O01  107.10  3.000
 M5S  H61A  C61  H61  107.00  3.000
 M5S  H61A  C61  O61  111.74  3.000
 M5S  H61   C61  O61  111.57  3.000
 M5S  H61A  C61  C51  108.89  3.000
 M5S  H61   C61  C51  108.26  3.000
 M5S  O61   C61  C51  109.29  3.000
 M5S  HO61  O61  C61  107.79  3.000
 M5S  H41   C41  C31  108.84  3.000
 M5S  H41   C41  O41  110.33  3.000
 M5S  C31   C41  O41  110.53  3.000
 M5S  H41   C41  C51  108.91  3.000
 M5S  C31   C41  C51  110.91  3.000
 M5S  O41   C41  C51  107.29  3.000
 M5S  HO41  O41  C41  107.21  3.000
 M5S  H31   C31  C21  106.69  3.000
 M5S  H31   C31  O31  110.32  3.000
 M5S  C21   C31  O31  113.10  3.000
 M5S  H31   C31  C41  107.88  3.000
 M5S  C21   C31  C41  110.48  3.000
 M5S  O31   C31  C41  108.26  3.000
 M5S  HO31  O31  C31  107.39  3.000
 M5S  H21   C21  O21  111.33  3.000
 M5S  H21   C21  C31  109.22  3.000
 M5S  O21   C21  C31  109.06  3.000
 M5S  H21   C21  C11  108.27  3.000
 M5S  O21   C21  C11  111.22  3.000
 M5S  C31   C21  C11  107.64  3.000
 M5S  HO21  O21  C21  108.64  3.000
 M5S  HO63  O63  C63  107.98  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 M5S  Var_01  H64  C64  O12  C12  81.81  30.0  1

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
 M5S  chir_01  C25  O25  C35  C15  negativ
 M5S  chir_02  C35  O35  C25  C45  positiv
 M5S  chir_03  C45  O45  C55  C35  positiv
 M5S  chir_04  C55  O05  C45  C65  negativ
 M5S  chir_05  C15  O05  O15  C25  positiv
 M5S  chir_06  C34  O15  C24  C44  positiv
 M5S  chir_07  C44  O44  C34  C54  negativ
 M5S  chir_08  C24  O24  C34  C14  negativ
 M5S  chir_09  C14  O04  O14  C24  negativ
 M5S  chir_10  C54  O04  C44  C64  negativ
 M5S  chir_11  C12  O12  O02  C22  negativ
 M5S  chir_12  C22  O22  C12  C32  positiv
 M5S  chir_13  C32  O13  C42  C22  negativ
 M5S  chir_14  C13  O03  O13  C23  positiv
 M5S  chir_15  C53  O03  C63  C43  positiv
 M5S  chir_16  C43  O43  C53  C33  positiv
 M5S  chir_17  C33  O33  C23  C43  positiv
 M5S  chir_18  C23  O23  C33  C13  negativ
 M5S  chir_19  C42  O42  C32  C52  negativ
 M5S  chir_20  C52  O02  C42  C62  negativ
 M5S  chir_21  C11  O11  O01  C21  negativ
 M5S  chir_22  C51  O01  C61  C41  positiv
 M5S  chir_23  C41  O41  C51  C31  positiv
 M5S  chir_24  C31  O31  C21  C41  positiv
 M5S  chir_25  C21  O21  C31  C11  negativ

