# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 13:15:01 2020
#   Inital geometry file: a 248 line input string
#   Ligand name: "2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[N+](C)(C)C)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=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
 TCG  TCG  "2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acety lamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose"  saccharide  116  57  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TCG
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
 TCG  O73  O  O     0  -0.493    9.2493   0.2348  -3.7113
 TCG  C73  C  C     0   0.524    9.2035   1.3287  -3.1716
 TCG  C83  C  CH3   0  -0.784    9.8467   2.5479  -3.7819
 TCG  N23  N  NH1   0  -0.647    8.5860   1.5453  -1.9888
 TCG  C23  C  CH1   0  -0.174    8.0349   0.5008  -1.1638
 TCG  C33  C  CH1   0   0.036    6.6282   0.8957  -0.7038
 TCG  O33  O  OH1   0  -0.645    5.7567   1.0464  -1.7879
 TCG  C43  C  CH1   0   0.008    6.0512  -0.1431   0.2502
 TCG  C53  C  CH1   0  -0.001    7.0693  -0.4819   1.3506
 TCG  C63  C  CH2   0  -0.164    6.6176  -1.6537   2.1956
 TCG  O63  O  OH1   0  -0.668    7.4802  -1.7754   3.3012
 TCG  O53  O  O2    0  -0.494    8.3151  -0.8255   0.7887
 TCG  C13  C  CH1   0   0.308    8.9087   0.2184   0.0544
 TCG  O13  O  OH1   0  -0.647   10.1553  -0.1840  -0.3606
 TCG  O43  O  O2    0  -0.500    4.8998   0.4057   0.8679
 TCG  C12  C  CH1   0   0.336    3.7147  -0.2885   0.7722
 TCG  O52  O  O2    0  -0.472    3.1135   0.0097  -0.4537
 TCG  C52  C  CH1   0  -0.008    1.9057  -0.6833  -0.6758
 TCG  C62  C  CH2   0  -0.159    1.4695  -0.3816  -2.0928
 TCG  O62  O  OH1   0  -0.664    2.3551  -1.0147  -2.9826
 TCG  C42  C  CH1   0   0.014    0.8604  -0.2591   0.3671
 TCG  C32  C  CH1   0   0.030    1.4196  -0.4826   1.7662
 TCG  O32  O  OH1   0  -0.645    0.5131   0.0268   2.7018
 TCG  C22  C  CH1   0  -0.179    2.8003   0.1628   1.9132
 TCG  N22  N  NH1   0  -0.650    3.3548  -0.1837   3.1978
 TCG  C72  C  C     0   0.521    4.0639   0.6630   3.9814
 TCG  C82  C  CH3   0  -0.793    4.7356   0.0036   5.1599
 TCG  O72  O  O     0  -0.484    4.1676   1.8555   3.7507
 TCG  O42  O  O2    0  -0.498   -0.2921  -1.0664   0.2220
 TCG  C11  C  CH1   0   0.336   -1.4521  -0.4687  -0.2125
 TCG  O51  O  O2    0  -0.474   -2.0803   0.1526   0.8724
 TCG  C51  C  CH1   0  -0.013   -3.2441   0.8644   0.5169
 TCG  C61  C  CH2   0  -0.159   -3.7206   1.5891   1.7590
 TCG  O61  O  OH1   0  -0.659   -2.7750   2.5647   2.1072
 TCG  C41  C  CH1   0   0.009   -4.2976  -0.1139  -0.0229
 TCG  C31  C  CH1   0   0.034   -3.7154  -0.9438  -1.1604
 TCG  O31  O  OH1   0  -0.647   -4.6470  -1.9236  -1.5188
 TCG  C21  C  CH1   0  -0.182   -2.3701  -1.5574  -0.7703
 TCG  N21  N  NH1   0  -0.650   -1.7870  -2.1998  -1.9207
 TCG  C71  C  C     0   0.524   -1.0997  -3.3658  -1.8771
 TCG  C81  C  CH3   0  -0.791   -0.3649  -3.7052  -3.1489
 TCG  O71  O  O     0  -0.484   -1.0622  -4.0808  -0.8906
 TCG  O41  O  O2    0  -0.519   -5.3913   0.6017  -0.5885
 TCG  C1   C  CH1   0   0.346   -6.6092   0.6091   0.0556
 TCG  C2   C  CH1   0  -0.165   -7.6883   1.1975  -0.8936
 TCG  N2   N  NT    1  -0.407   -7.3561   2.6363  -1.3397
 TCG  C9   C  CH3   0  -0.535   -8.5409   3.3865  -1.8732
 TCG  C8   C  CH3   0  -0.575   -6.7948   3.4537  -0.2241
 TCG  C7   C  CH3   0  -0.558   -6.3643   2.6038  -2.4632
 TCG  C3   C  CH1   0   0.011   -9.0597   1.0695  -0.2060
 TCG  O3   O  OH1   0  -0.651  -10.0716   1.2453  -1.1609
 TCG  C4   C  CH1   0   0.022   -9.2696  -0.3065   0.4518
 TCG  O4   O  OH1   0  -0.668  -10.4354  -0.1794   1.2287
 TCG  C5   C  CH1   0  -0.043   -8.0612  -0.7396   1.2658
 TCG  O5   O  O2    0  -0.475   -6.9626  -0.6912   0.3767
 TCG  C6   C  CH2   0  -0.155   -8.1835  -2.1453   1.8050
 TCG  O6   O  OH1   0  -0.662   -7.0443  -2.4289   2.5776
 TCG  H1   H  HCH3  0   0.265    9.6823   2.5535  -4.8576
 TCG  H2   H  HCH3  0   0.251    9.4818   3.4846  -3.3649
 TCG  H3   H  HCH3  0   0.272   10.9240   2.5021  -3.6142
 TCG  H4   H  HNH1  0   0.402    8.6499   2.4691  -1.5876
 TCG  H5   H  HCH1  0   0.273    7.9809  -0.4093  -1.7667
 TCG  H6   H  HCH1  0   0.210    6.7179   1.8385  -0.1362
 TCG  H7   H  HOH1  0   0.449    6.1161   1.7322  -2.3611
 TCG  H8   H  HCH1  0   0.245    5.8014  -1.0532  -0.3126
 TCG  H9   H  HCH1  0   0.226    7.1744   0.4068   1.9956
 TCG  H10  H  HCH2  0   0.194    5.5864  -1.4817   2.5173
 TCG  H11  H  HCH2  0   0.215    6.6145  -2.5596   1.5738
 TCG  H12  H  HOH1  0   0.459    7.1812  -2.5200   3.8305
 TCG  H13  H  HCH1  0   0.188    8.9602   1.1212   0.6890
 TCG  H14  H  HOH1  0   0.466   10.7840  -0.0752   0.3610
 TCG  H15  H  HCH1  0   0.187    3.8817  -1.3806   0.8461
 TCG  H16  H  HCH1  0   0.224    2.0610  -1.7706  -0.5735
 TCG  H17  H  HCH2  0   0.194    0.4459  -0.7402  -2.2348
 TCG  H18  H  HCH2  0   0.211    1.4494   0.7079  -2.2311
 TCG  H19  H  HOH1  0   0.457    2.0762  -0.8084  -3.8791
 TCG  H20  H  HCH1  0   0.246    0.6215   0.8050   0.2337
 TCG  H21  H  HCH1  0   0.213    1.5459  -1.5726   1.8902
 TCG  H22  H  HOH1  0   0.449    0.8495  -0.1720   3.5821
 TCG  H23  H  HCH1  0   0.277    2.6972   1.2495   1.8622
 TCG  H24  H  HNH1  0   0.403    3.3501  -1.1606   3.4512
 TCG  H25  H  HCH3  0   0.254    4.2402  -0.9152   5.4701
 TCG  H26  H  HCH3  0   0.269    5.7627  -0.2497   4.8873
 TCG  H27  H  HCH3  0   0.268    4.7759   0.6891   6.0034
 TCG  H28  H  HCH1  0   0.190   -1.2522   0.2851  -0.9975
 TCG  H29  H  HCH1  0   0.231   -3.0188   1.6024  -0.2708
 TCG  H30  H  HCH2  0   0.190   -4.7002   2.0394   1.5579
 TCG  H31  H  HCH2  0   0.213   -3.8714   0.8516   2.5588
 TCG  H32  H  HOH1  0   0.459   -3.0659   2.9834   2.9222
 TCG  H33  H  HCH1  0   0.263   -4.6299  -0.7765   0.7838
 TCG  H34  H  HCH1  0   0.215   -3.5299  -0.2490  -1.9984
 TCG  H35  H  HOH1  0   0.452   -4.3058  -2.3923  -2.2879
 TCG  H36  H  HCH1  0   0.278   -2.5236  -2.3089   0.0079
 TCG  H37  H  HNH1  0   0.404   -1.7310  -1.6544  -2.7683
 TCG  H38  H  HCH3  0   0.269    0.6784  -3.3989  -3.0468
 TCG  H39  H  HCH3  0   0.268   -0.3787  -4.7802  -3.3153
 TCG  H40  H  HCH3  0   0.254   -0.7719  -3.2044  -4.0256
 TCG  H41  H  HCH1  0   0.206   -6.5791   1.2030   0.9862
 TCG  H42  H  HCH1  0   0.326   -7.6968   0.6036  -1.8112
 TCG  H43  H  HCH3  0   0.295   -9.2626   3.5679  -1.0855
 TCG  H44  H  HCH3  0   0.287   -8.1713   4.3395  -2.2420
 TCG  H45  H  HCH3  0   0.300   -8.9925   2.8321  -2.6872
 TCG  H46  H  HCH3  0   0.290   -5.8069   3.0971   0.0449
 TCG  H47  H  HCH3  0   0.309   -6.7061   4.4816  -0.5645
 TCG  H48  H  HCH3  0   0.303   -7.4607   3.4214   0.6341
 TCG  H49  H  HCH3  0   0.295   -6.8035   2.0734  -3.3033
 TCG  H50  H  HCH3  0   0.290   -6.1470   3.6283  -2.7518
 TCG  H51  H  HCH3  0   0.307   -5.4537   2.1133  -2.1502
 TCG  H52  H  HCH1  0   0.243   -9.1230   1.8228   0.5957
 TCG  H53  H  HOH1  0   0.463  -10.9144   1.2864  -0.6954
 TCG  H54  H  HCH1  0   0.239   -9.4057  -1.0371  -0.3575
 TCG  H55  H  HOH1  0   0.468  -10.9153  -1.0124   1.2218
 TCG  H56  H  HCH1  0   0.240   -7.9069  -0.0446   2.1060
 TCG  H57  H  HCH2  0   0.208   -9.1029  -2.1993   2.4003
 TCG  H58  H  HCH2  0   0.204   -8.2988  -2.8456   0.9664
 TCG  H59  H  HOH1  0   0.458   -7.1459  -3.3121   2.9438

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
 TCG  C9   N2   single  1.500  0.020  1.500
 TCG  C7   N2   single  1.499  0.020  1.499
 TCG  O3   C3   single  1.402  0.020  1.402
 TCG  N2   C2   single  1.543  0.020  1.543
 TCG  N2   C8   single  1.493  0.020  1.493
 TCG  C2   C3   single  1.539  0.020  1.539
 TCG  C2   C1   single  1.553  0.020  1.553
 TCG  C3   C4   single  1.540  0.020  1.540
 TCG  O41  C1   single  1.378  0.020  1.378
 TCG  O41  C41  single  1.424  0.020  1.424
 TCG  C1   O5   single  1.385  0.020  1.385
 TCG  O62  C62  single  1.406  0.020  1.406
 TCG  O61  C61  single  1.403  0.020  1.403
 TCG  C62  C52  single  1.513  0.020  1.513
 TCG  C4   O4   single  1.407  0.020  1.407
 TCG  C4   C5   single  1.520  0.020  1.520
 TCG  C51  C61  single  1.515  0.020  1.515
 TCG  C51  C41  single  1.536  0.020  1.536
 TCG  C51  O51  single  1.410  0.020  1.410
 TCG  C41  C31  single  1.524  0.020  1.524
 TCG  C31  O31  single  1.399  0.020  1.399
 TCG  C31  C21  single  1.529  0.020  1.529
 TCG  O5   C5   single  1.414  0.020  1.414
 TCG  C11  O51  single  1.399  0.020  1.399
 TCG  C11  C21  single  1.529  0.020  1.529
 TCG  C11  O42  single  1.375  0.020  1.375
 TCG  C5   C6   single  1.510  0.020  1.510
 TCG  N21  C21  single  1.441  0.020  1.441
 TCG  N21  C71  single  1.354  0.020  1.354
 TCG  C52  C42  single  1.536  0.020  1.536
 TCG  C52  O52  single  1.410  0.020  1.410
 TCG  C42  O42  single  1.415  0.020  1.415
 TCG  C42  C32  single  1.523  0.020  1.523
 TCG  O63  C63  single  1.408  0.020  1.408
 TCG  O52  C12  single  1.398  0.020  1.398
 TCG  O71  C71  double  1.219  0.020  1.219
 TCG  O32  C32  single  1.399  0.020  1.399
 TCG  C71  C81  single  1.508  0.020  1.508
 TCG  C83  C73  single  1.508  0.020  1.508
 TCG  O43  C12  single  1.377  0.020  1.377
 TCG  O43  C43  single  1.417  0.020  1.417
 TCG  C22  C32  single  1.531  0.020  1.531
 TCG  C22  C12  single  1.530  0.020  1.530
 TCG  C22  N22  single  1.441  0.020  1.441
 TCG  O72  C72  double  1.219  0.020  1.219
 TCG  C6   O6   single  1.405  0.020  1.405
 TCG  C53  C63  single  1.514  0.020  1.514
 TCG  C53  O53  single  1.409  0.020  1.409
 TCG  C53  C43  single  1.537  0.020  1.537
 TCG  N23  C73  single  1.352  0.020  1.352
 TCG  N23  C23  single  1.441  0.020  1.441
 TCG  C13  O53  single  1.408  0.020  1.408
 TCG  C13  O13  single  1.374  0.020  1.374
 TCG  C13  C23  single  1.526  0.020  1.526
 TCG  C43  C33  single  1.524  0.020  1.524
 TCG  C73  O73  double  1.221  0.020  1.221
 TCG  C72  N22  single  1.354  0.020  1.354
 TCG  C72  C82  single  1.508  0.020  1.508
 TCG  C23  C33  single  1.532  0.020  1.532
 TCG  C33  O33  single  1.399  0.020  1.399
 TCG  C83  H1   single  0.970  0.020  1.090
 TCG  C83  H2   single  0.970  0.020  1.090
 TCG  C83  H3   single  0.970  0.020  1.090
 TCG  N23  H4   single  0.860  0.020  1.020
 TCG  C23  H5   single  0.970  0.020  1.090
 TCG  C33  H6   single  0.970  0.020  1.090
 TCG  O33  H7   single  0.850  0.020  0.980
 TCG  C43  H8   single  0.970  0.020  1.090
 TCG  C53  H9   single  0.970  0.020  1.090
 TCG  C63  H10  single  0.970  0.020  1.090
 TCG  C63  H11  single  0.970  0.020  1.090
 TCG  O63  H12  single  0.850  0.020  0.980
 TCG  C13  H13  single  0.970  0.020  1.090
 TCG  O13  H14  single  0.850  0.020  0.980
 TCG  C12  H15  single  0.970  0.020  1.090
 TCG  C52  H16  single  0.970  0.020  1.090
 TCG  C62  H17  single  0.970  0.020  1.090
 TCG  C62  H18  single  0.970  0.020  1.090
 TCG  O62  H19  single  0.850  0.020  0.980
 TCG  C42  H20  single  0.970  0.020  1.090
 TCG  C32  H21  single  0.970  0.020  1.090
 TCG  O32  H22  single  0.850  0.020  0.980
 TCG  C22  H23  single  0.970  0.020  1.090
 TCG  N22  H24  single  0.860  0.020  1.020
 TCG  C82  H25  single  0.970  0.020  1.090
 TCG  C82  H26  single  0.970  0.020  1.090
 TCG  C82  H27  single  0.970  0.020  1.090
 TCG  C11  H28  single  0.970  0.020  1.090
 TCG  C51  H29  single  0.970  0.020  1.090
 TCG  C61  H30  single  0.970  0.020  1.090
 TCG  C61  H31  single  0.970  0.020  1.090
 TCG  O61  H32  single  0.850  0.020  0.980
 TCG  C41  H33  single  0.970  0.020  1.090
 TCG  C31  H34  single  0.970  0.020  1.090
 TCG  O31  H35  single  0.850  0.020  0.980
 TCG  C21  H36  single  0.970  0.020  1.090
 TCG  N21  H37  single  0.860  0.020  1.020
 TCG  C81  H38  single  0.970  0.020  1.090
 TCG  C81  H39  single  0.970  0.020  1.090
 TCG  C81  H40  single  0.970  0.020  1.090
 TCG  C1   H41  single  0.970  0.020  1.090
 TCG  C2   H42  single  0.970  0.020  1.090
 TCG  C9   H43  single  0.970  0.020  1.090
 TCG  C9   H44  single  0.970  0.020  1.090
 TCG  C9   H45  single  0.970  0.020  1.090
 TCG  C8   H46  single  0.970  0.020  1.090
 TCG  C8   H47  single  0.970  0.020  1.090
 TCG  C8   H48  single  0.970  0.020  1.090
 TCG  C7   H49  single  0.970  0.020  1.090
 TCG  C7   H50  single  0.970  0.020  1.090
 TCG  C7   H51  single  0.970  0.020  1.090
 TCG  C3   H52  single  0.970  0.020  1.090
 TCG  O3   H53  single  0.850  0.020  0.980
 TCG  C4   H54  single  0.970  0.020  1.090
 TCG  O4   H55  single  0.850  0.020  0.980
 TCG  C5   H56  single  0.970  0.020  1.090
 TCG  C6   H57  single  0.970  0.020  1.090
 TCG  C6   H58  single  0.970  0.020  1.090
 TCG  O6   H59  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
 TCG  N23  C73  C83  114.81  3.000
 TCG  N23  C73  O73  123.20  3.000
 TCG  C83  C73  O73  121.99  3.000
 TCG  H3   C83  H2   107.96  3.000
 TCG  H3   C83  H1   107.53  3.000
 TCG  H2   C83  H1   108.89  3.000
 TCG  H3   C83  C73  108.97  3.000
 TCG  H2   C83  C73  113.45  3.000
 TCG  H1   C83  C73  109.87  3.000
 TCG  H4   N23  C23  117.40  3.000
 TCG  H4   N23  C73  117.75  3.000
 TCG  C23  N23  C73  124.03  3.000
 TCG  H5   C23  C13  108.34  3.000
 TCG  H5   C23  C33  109.57  3.000
 TCG  C13  C23  C33  109.51  3.000
 TCG  H5   C23  N23  107.86  3.000
 TCG  C33  C23  N23  109.66  3.000
 TCG  C13  C23  N23  111.86  3.000
 TCG  H6   C33  C43  106.91  3.000
 TCG  H6   C33  O33  110.92  3.000
 TCG  C43  C33  O33  108.83  3.000
 TCG  H6   C33  C23  107.45  3.000
 TCG  O33  C33  C23  111.54  3.000
 TCG  C43  C33  C23  111.10  3.000
 TCG  H7   O33  C33  107.78  3.000
 TCG  H8   C43  O43  111.05  3.000
 TCG  H8   C43  C53  109.55  3.000
 TCG  O43  C43  C53  108.15  3.000
 TCG  H8   C43  C33  109.27  3.000
 TCG  C53  C43  C33  110.35  3.000
 TCG  O43  C43  C33  108.45  3.000
 TCG  H9   C53  O53  110.20  3.000
 TCG  H9   C53  C63  109.01  3.000
 TCG  O53  C53  C63  107.32  3.000
 TCG  H9   C53  C43  107.70  3.000
 TCG  O53  C53  C43  110.72  3.000
 TCG  C63  C53  C43  111.88  3.000
 TCG  H11  C63  H10  107.06  3.000
 TCG  H11  C63  O63  112.02  3.000
 TCG  H10  C63  O63  111.12  3.000
 TCG  H11  C63  C53  108.86  3.000
 TCG  H10  C63  C53  108.89  3.000
 TCG  O63  C63  C53  108.81  3.000
 TCG  H12  O63  C63  107.99  3.000
 TCG  C13  O53  C53  113.58  3.000
 TCG  H13  C13  O13  111.75  3.000
 TCG  H13  C13  O53  109.03  3.000
 TCG  O13  C13  O53  108.84  3.000
 TCG  H13  C13  C23  109.52  3.000
 TCG  O13  C13  C23  109.43  3.000
 TCG  O53  C13  C23  108.20  3.000
 TCG  H14  O13  C13  109.43  3.000
 TCG  C12  O43  C43  118.28  3.000
 TCG  H15  C12  C22  109.34  3.000
 TCG  H15  C12  O52  109.50  3.000
 TCG  C22  C12  O52  109.52  3.000
 TCG  H15  C12  O43  111.27  3.000
 TCG  C22  C12  O43  108.29  3.000
 TCG  O52  C12  O43  108.89  3.000
 TCG  C52  O52  C12  113.69  3.000
 TCG  H16  C52  C42  107.76  3.000
 TCG  H16  C52  C62  108.90  3.000
 TCG  C42  C52  C62  112.62  3.000
 TCG  H16  C52  O52  110.44  3.000
 TCG  C42  C52  O52  109.89  3.000
 TCG  C62  C52  O52  107.25  3.000
 TCG  H18  C62  H17  106.96  3.000
 TCG  H18  C62  O62  112.24  3.000
 TCG  H17  C62  O62  111.08  3.000
 TCG  H18  C62  C52  108.72  3.000
 TCG  H17  C62  C52  109.03  3.000
 TCG  O62  C62  C52  108.75  3.000
 TCG  H19  O62  C62  108.11  3.000
 TCG  H20  C42  O42  111.29  3.000
 TCG  H20  C42  C32  109.48  3.000
 TCG  O42  C42  C32  108.03  3.000
 TCG  H20  C42  C52  109.45  3.000
 TCG  C32  C42  C52  109.46  3.000
 TCG  O42  C42  C52  109.09  3.000
 TCG  H21  C32  C22  107.58  3.000
 TCG  H21  C32  O32  111.01  3.000
 TCG  C22  C32  O32  111.51  3.000
 TCG  H21  C32  C42  106.86  3.000
 TCG  C22  C32  C42  110.94  3.000
 TCG  O32  C32  C42  108.84  3.000
 TCG  H22  O32  C32  108.05  3.000
 TCG  H23  C22  N22  108.48  3.000
 TCG  H23  C22  C32  109.24  3.000
 TCG  N22  C22  C32  109.33  3.000
 TCG  H23  C22  C12  108.35  3.000
 TCG  N22  C22  C12  111.33  3.000
 TCG  C32  C22  C12  110.06  3.000
 TCG  H24  N22  C72  117.54  3.000
 TCG  H24  N22  C22  117.04  3.000
 TCG  C72  N22  C22  124.53  3.000
 TCG  O72  C72  C82  122.53  3.000
 TCG  C82  C72  N22  114.33  3.000
 TCG  O72  C72  N22  123.14  3.000
 TCG  H27  C82  H26  107.75  3.000
 TCG  H27  C82  H25  109.13  3.000
 TCG  H26  C82  H25  107.65  3.000
 TCG  H27  C82  C72  110.30  3.000
 TCG  H26  C82  C72  108.97  3.000
 TCG  H25  C82  C72  112.88  3.000
 TCG  C11  O42  C42  118.14  3.000
 TCG  H28  C11  C21  109.55  3.000
 TCG  H28  C11  O51  109.19  3.000
 TCG  C21  C11  O51  109.23  3.000
 TCG  H28  C11  O42  111.58  3.000
 TCG  C21  C11  O42  108.19  3.000
 TCG  O51  C11  O42  109.07  3.000
 TCG  C51  O51  C11  113.53  3.000
 TCG  H29  C51  C41  108.39  3.000
 TCG  H29  C51  C61  109.26  3.000
 TCG  C41  C51  C61  112.15  3.000
 TCG  H29  C51  O51  110.45  3.000
 TCG  C41  C51  O51  109.47  3.000
 TCG  C61  C51  O51  107.12  3.000
 TCG  H31  C61  H30  106.65  3.000
 TCG  H31  C61  O61  112.26  3.000
 TCG  H30  C61  O61  111.23  3.000
 TCG  H31  C61  C51  108.61  3.000
 TCG  H30  C61  C51  109.09  3.000
 TCG  O61  C61  C51  108.92  3.000
 TCG  H32  O61  C61  108.03  3.000
 TCG  H33  C41  O41  111.31  3.000
 TCG  H33  C41  C31  109.65  3.000
 TCG  O41  C41  C31  105.70  3.000
 TCG  H33  C41  C51  109.55  3.000
 TCG  C31  C41  C51  110.31  3.000
 TCG  O41  C41  C51  110.27  3.000
 TCG  H34  C31  C21  107.36  3.000
 TCG  H34  C31  O31  110.99  3.000
 TCG  C21  C31  O31  111.73  3.000
 TCG  H34  C31  C41  106.74  3.000
 TCG  C21  C31  C41  111.36  3.000
 TCG  O31  C31  C41  108.56  3.000
 TCG  H35  O31  C31  108.04  3.000
 TCG  H36  C21  N21  108.59  3.000
 TCG  H36  C21  C31  109.52  3.000
 TCG  N21  C21  C31  109.34  3.000
 TCG  H36  C21  C11  108.31  3.000
 TCG  N21  C21  C11  111.45  3.000
 TCG  C31  C21  C11  109.60  3.000
 TCG  H37  N21  C71  117.65  3.000
 TCG  H37  N21  C21  116.87  3.000
 TCG  C71  N21  C21  124.30  3.000
 TCG  O71  C71  C81  122.39  3.000
 TCG  C81  C71  N21  114.46  3.000
 TCG  O71  C71  N21  123.14  3.000
 TCG  H40  C81  H39  109.07  3.000
 TCG  H40  C81  H38  107.66  3.000
 TCG  H39  C81  H38  107.67  3.000
 TCG  H40  C81  C71  113.18  3.000
 TCG  H39  C81  C71  110.20  3.000
 TCG  H38  C81  C71  108.88  3.000
 TCG  C1   O41  C41  119.73  3.000
 TCG  H41  C1   O5   108.45  3.000
 TCG  H41  C1   C2   109.28  3.000
 TCG  O5   C1   C2   108.67  3.000
 TCG  H41  C1   O41  111.88  3.000
 TCG  O5   C1   O41  109.20  3.000
 TCG  C2   C1   O41  109.30  3.000
 TCG  H42  C2   C3   108.83  3.000
 TCG  H42  C2   N2   105.41  3.000
 TCG  C3   C2   N2   113.49  3.000
 TCG  H42  C2   C1   108.22  3.000
 TCG  C3   C2   C1   108.33  3.000
 TCG  N2   C2   C1   112.37  3.000
 TCG  C7   N2   C8   108.86  3.000
 TCG  C8   N2   C9   106.79  3.000
 TCG  C7   N2   C9   105.47  3.000
 TCG  C8   N2   C2   112.06  3.000
 TCG  C7   N2   C2   109.82  3.000
 TCG  C9   N2   C2   113.52  3.000
 TCG  H45  C9   H44  109.60  3.000
 TCG  H45  C9   H43  110.74  3.000
 TCG  H44  C9   H43  109.05  3.000
 TCG  H45  C9   N2   109.90  3.000
 TCG  H44  C9   N2   106.90  3.000
 TCG  H43  C9   N2   110.56  3.000
 TCG  H48  C8   H47  109.01  3.000
 TCG  H48  C8   H46  110.65  3.000
 TCG  H47  C8   H46  108.33  3.000
 TCG  H48  C8   N2   110.10  3.000
 TCG  H47  C8   N2   108.34  3.000
 TCG  H46  C8   N2   110.36  3.000
 TCG  H51  C7   H50  109.66  3.000
 TCG  H51  C7   H49  110.06  3.000
 TCG  H50  C7   H49  109.63  3.000
 TCG  H51  C7   N2   110.51  3.000
 TCG  H50  C7   N2   108.12  3.000
 TCG  H49  C7   N2   108.83  3.000
 TCG  H52  C3   C4   106.99  3.000
 TCG  H52  C3   O3   111.60  3.000
 TCG  C4   C3   O3   107.73  3.000
 TCG  H52  C3   C2   108.62  3.000
 TCG  C4   C3   C2   112.75  3.000
 TCG  O3   C3   C2   109.16  3.000
 TCG  H53  O3   C3   107.91  3.000
 TCG  H54  C4   C5   107.66  3.000
 TCG  H54  C4   O4   111.36  3.000
 TCG  C5   C4   O4   112.89  3.000
 TCG  H54  C4   C3   107.24  3.000
 TCG  C5   C4   C3   112.03  3.000
 TCG  O4   C4   C3   105.56  3.000
 TCG  H55  O4   C4   109.36  3.000
 TCG  H56  C5   C6   109.04  3.000
 TCG  H56  C5   O5   110.44  3.000
 TCG  C6   C5   O5   108.62  3.000
 TCG  H56  C5   C4   109.88  3.000
 TCG  C6   C5   C4   113.08  3.000
 TCG  O5   C5   C4   105.74  3.000
 TCG  C5   O5   C1   112.09  3.000
 TCG  H58  C6   H57  107.16  3.000
 TCG  H58  C6   O6   112.09  3.000
 TCG  H57  C6   O6   111.79  3.000
 TCG  H58  C6   C5   109.22  3.000
 TCG  H57  C6   C5   107.91  3.000
 TCG  O6   C6   C5   108.57  3.000
 TCG  H59  O6   C6   108.01  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
 TCG  CONST_01  C23  N23  C73  O73    0.00   0.0  0
 TCG  CONST_02  C23  N23  C73  C83  180.00   0.0  0
 TCG  CONST_03  O72  C72  N22  C22    0.00   0.0  0
 TCG  CONST_04  C82  C72  N22  C22  180.00   0.0  0
 TCG  CONST_05  O71  C71  N21  C21    0.00   0.0  0
 TCG  CONST_06  C81  C71  N21  C21  180.00   0.0  0
 TCG  CONST_07  H4   N23  C73  O73  180.00   0.0  0
 TCG  CONST_08  H24  N22  C72  C82    0.00   0.0  0
 TCG  CONST_09  H37  N21  C71  C81    0.00   0.0  0
 TCG  Var_01    H43  C9   N2   C2    66.84  30.0  3
 TCG  Var_02    H49  C7   N2   C2    61.25  30.0  3
 TCG  Var_03    H46  C8   N2   C2    68.89  30.0  3
 TCG  Var_04    H1   C83  C73  O73   40.47  30.0  3
 TCG  Var_05    H25  C82  C72  N22  -24.95  30.0  3
 TCG  Var_06    H38  C81  C71  N21   97.50  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
 TCG  chir_01  C23  N23  C13  C33  negativ
 TCG  chir_02  C33  O33  C23  C43  positiv
 TCG  chir_03  C43  O43  C53  C33  positiv
 TCG  chir_04  C53  O53  C43  C63  negativ
 TCG  chir_05  C13  O13  O53  C23  positiv
 TCG  chir_06  C12  O52  O43  C22  negativ
 TCG  chir_07  C52  O52  C62  C42  positiv
 TCG  chir_08  C42  O42  C32  C52  negativ
 TCG  chir_09  C32  O32  C22  C42  positiv
 TCG  chir_10  C22  N22  C12  C32  negativ
 TCG  chir_11  C11  O42  O51  C21  positiv
 TCG  chir_12  C51  O51  C61  C41  positiv
 TCG  chir_13  C41  O41  C31  C51  negativ
 TCG  chir_14  C31  O31  C21  C41  positiv
 TCG  chir_15  C21  N21  C11  C31  negativ
 TCG  chir_16  C1   O5   O41  C2   negativ
 TCG  chir_17  C2   N2   C3   C1   positiv
 TCG  chir_18  C3   O3   C2   C4   positiv
 TCG  chir_19  C4   O4   C3   C5   negativ
 TCG  chir_20  C5   O5   C4   C6   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
 TCG  plan-1  O73  0.020
 TCG  plan-1  C73  0.020
 TCG  plan-1  C83  0.020
 TCG  plan-1  N23  0.020
 TCG  plan-1  C23  0.020
 TCG  plan-1  H4   0.020
 TCG  plan-2  C22  0.020
 TCG  plan-2  N22  0.020
 TCG  plan-2  C72  0.020
 TCG  plan-2  C82  0.020
 TCG  plan-2  O72  0.020
 TCG  plan-2  H24  0.020
 TCG  plan-3  C21  0.020
 TCG  plan-3  N21  0.020
 TCG  plan-3  C71  0.020
 TCG  plan-3  C81  0.020
 TCG  plan-3  O71  0.020
 TCG  plan-3  H37  0.020

