# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 16:48:37 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@H]4N)[C@H](N)[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
 3TS  3TS  '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranoside'  ligand  100  50  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3TS
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
 3TS  C1    C   CH1   0   0.265   1.0600  -2.2958   2.1472
 3TS  O1    O   O2    0  -0.497   0.6493  -2.6559   0.8634
 3TS  C2    C   CH1   0  -0.119   0.3423  -1.0457   2.6599
 3TS  N2    N   NH2   0  -0.792  -1.0929  -1.2495   2.6136
 3TS  C3    C   CH1   0   0.025   0.7485   0.1972   1.8718
 3TS  O3    O   OH1   0  -0.711   0.3433   1.3807   2.5072
 3TS  C4    C   CH1   0   0.038   2.2658   0.2887   1.7246
 3TS  O4    O   O2    0  -0.504   2.6011   1.2315   0.7300
 3TS  C5    C   CH1   0  -0.013   2.8843  -1.0453   1.3028
 3TS  O5    O   O2    0  -0.508   2.4460  -2.0805   2.1668
 3TS  C6    C   CH2   0  -0.180   4.3975  -1.0360   1.3183
 3TS  O6    O   OH1   0  -0.672   4.8660  -0.7330   2.6106
 3TS  CAN   C   CR16  0  -0.210   0.3330   4.4057  -0.9058
 3TS  CAO   C   CR16  0  -0.198   2.4513   5.5389  -1.1296
 3TS  CAP   C   CR16  0  -0.310   0.9268   3.4662  -0.0802
 3TS  CAQ   C   CR16  0  -0.320   3.0311   4.5842  -0.3027
 3TS  CAU   C   CH2   0  -0.200   2.9212   2.5370   1.1527
 3TS  CBD   C   CR6   0  -0.063   1.1031   5.4363  -1.4238
 3TS  CBE   C   CR6   0   0.081   2.2828   3.5443   0.2351
 3TS  CBF   C   CH1   0  -0.139  -0.1253  -6.4186  -0.9337
 3TS  CAV   C   CH2   0  -0.469   0.6549  -6.3992   0.3670
 3TS  CBG   C   CH1   0  -0.093   1.2816  -5.0316   0.6176
 3TS  CBV   C   CH1   0   0.073   0.1728  -3.9664   0.6581
 3TS  CBX   C   CH1   0   0.014  -0.5891  -3.9609  -0.6776
 3TS  CBK   C   CH1   0   0.081  -1.2029  -5.3384  -0.9187
 3TS  NAB   N   NH2   0  -0.808  -0.7670  -7.6790  -1.2770
 3TS  NAC   N   NH2   0  -0.821   2.0272  -5.0928   1.8673
 3TS  O1'   O   O2    0  -0.508  -1.5682  -2.9480  -0.6061
 3TS  OAI   O   OH1   0  -0.683  -1.9003  -5.3727  -2.1405
 3TS  C4'   C   CH1   0   0.020  -0.8325  -0.5685  -2.3946
 3TS  O4'   O   O2    0  -0.504  -1.0913  -1.9424  -2.6575
 3TS  C1'   C   CH1   0   0.266  -2.0833  -2.4312  -1.8003
 3TS  C2'   C   CH1   0  -0.059  -2.9267  -1.2123  -1.4303
 3TS  O2'   O   OH1   0  -0.667  -3.7822  -0.8504  -2.4816
 3TS  C3'   C   CH1   0  -0.048  -1.8336  -0.1468  -1.3126
 3TS  O3'   O   O2    0  -0.509  -2.2448   1.1666  -1.5910
 3TS  C5'   C   CH2   0  -0.187   0.6006  -0.3417  -1.9819
 3TS  O5'   O   OH1   0  -0.671   1.4430  -0.6193  -3.0776
 3TS  CBO   C   CH1   0   0.026  -3.4946   2.8043   1.2842
 3TS  OAX   O   O2    0  -0.484  -2.5757   2.2397   0.3679
 3TS  CBR   C   CH1   0   0.348  -3.2108   1.7136  -0.7660
 3TS  CBH   C   CH1   0  -0.174  -3.9483   2.7939  -1.5575
 3TS  NAD   N   NH2   0  -0.825  -3.0100   3.7913  -2.0611
 3TS  CBJ   C   CH1   0  -0.009  -4.9467   3.5034  -0.6363
 3TS  OAH   O   OH1   0  -0.666  -5.9755   2.5874  -0.3456
 3TS  CBL   C   CH1   0  -0.030  -4.2286   3.9821   0.6400
 3TS  OAJ   O   OH1   0  -0.693  -3.3693   5.0578   0.3540
 3TS  CAR   C   CH2   0  -0.275  -2.7556   3.2068   2.5425
 3TS  NAA   N   NH2   0  -0.822  -2.2401   2.0430   3.2556
 3TS  H1    H   HCH1  0   0.237   0.8799  -3.1133   2.8535
 3TS  H2    H   HCH1  0   0.201   0.7189  -0.9043   3.6872
 3TS  HN2   H   HNH2  0   0.341  -1.3606  -1.9255   3.3188
 3TS  HN2A  H   HNH2  0   0.337  -1.5748  -0.3944   2.8608
 3TS  H3    H   HCH1  0   0.210   0.3188   0.1129   0.8646
 3TS  HO3   H   HOH1  0   0.475  -0.6351   1.4807   2.5469
 3TS  H4    H   HCH1  0   0.219   2.6888   0.5761   2.6962
 3TS  H5    H   HCH1  0   0.229   2.5882  -1.2585   0.2669
 3TS  H6    H   HCH2  0   0.210   4.7501  -2.0201   0.9808
 3TS  H6A   H   HCH2  0   0.210   4.7366  -0.3060   0.5751
 3TS  HO6   H   HOH1  0   0.457   5.8149  -0.5903   2.5594
 3TS  HAN   H   HCR6  0   0.285  -0.7204   4.3268  -1.1366
 3TS  HAO   H   HCR6  0   0.276   3.0482   6.3408  -1.5424
 3TS  HAP   H   HCR6  0   0.282   0.3103   2.6792   0.3306
 3TS  HAQ   H   HCR6  0   0.260   4.0886   4.6600  -0.0789
 3TS  HAU   H   HCH2  0   0.230   2.5788   2.7156   2.1757
 3TS  HAUA  H   HCH2  0   0.221   4.0088   2.6791   1.1530
 3TS  HBF   H   HCH1  0   0.235   0.5652  -6.1856  -1.7534
 3TS  HAVA  H   HCH2  0   0.245   1.4421  -7.1584   0.3342
 3TS  HBG   H   HCH1  0   0.204   1.9342  -4.7982  -0.2402
 3TS  HBV   H   HCH1  0   0.205  -0.5271  -4.2329   1.4648
 3TS  HBX   H   HCH1  0   0.219   0.1295  -3.7478  -1.4817
 3TS  HBK   H   HCH1  0   0.186  -1.8900  -5.5493  -0.0799
 3TS  HNAC  H   HNH2  0   0.362  -0.0730  -8.3614  -1.5530
 3TS  HNAD  H   HNH2  0   0.349  -1.2407  -8.0644  -0.4676
 3TS  HNAE  H   HNH2  0   0.347   2.6169  -5.9162   1.8476
 3TS  HNAF  H   HNH2  0   0.355   2.6651  -4.3095   1.9336
 3TS  HOAI  H   HOH1  0   0.442  -1.9412  -6.3183  -2.3601
 3TS  H4'   H   HCH1  0   0.230  -1.0398  -0.0016  -3.3110
 3TS  H1'   H   HCH1  0   0.235  -2.6535  -3.1830  -2.3510
 3TS  H2'   H   HCH1  0   0.247  -3.4704  -1.3710  -0.4927
 3TS  HO2'  H   HOH1  0   0.457  -4.5175  -1.4706  -2.5029
 3TS  H3'   H   HCH1  0   0.278  -1.3869  -0.2265  -0.3142
 3TS  H5'   H   HCH2  0   0.203   0.7020   0.7003  -1.6477
 3TS  H5'A  H   HCH2  0   0.217   0.8229  -0.9850  -1.1233
 3TS  HO5'  H   HOH1  0   0.452   2.3532  -0.4922  -2.7959
 3TS  HBO   H   HCH1  0   0.205  -4.2558   2.0554   1.5599
 3TS  HBR   H   HCH1  0   0.208  -3.9473   0.9549  -0.4577
 3TS  HBH   H   HCH1  0   0.245  -4.5021   2.2902  -2.3615
 3TS  HNAG  H   HNH2  0   0.372  -2.2787   3.3440  -2.5997
 3TS  HNAH  H   HNH2  0   0.372  -3.4888   4.4133  -2.7020
 3TS  HBJ   H   HCH1  0   0.235  -5.3436   4.3850  -1.1619
 3TS  HOAH  H   HOH1  0   0.456  -6.5992   3.0086   0.2548
 3TS  HBL   H   HCH1  0   0.236  -4.9843   4.3434   1.3497
 3TS  HOAJ  H   HOH1  0   0.456  -2.9153   4.8120  -0.4782
 3TS  HAR   H   HCH2  0   0.234  -1.9194   3.8591   2.2859
 3TS  HARA  H   HCH2  0   0.217  -3.4463   3.7955   3.1582
 3TS  HNAA  H   HNH2  0   0.371  -1.8439   2.3425   4.1389
 3TS  HNAB  H   HNH2  0   0.362  -3.0080   1.4282   3.5018
 3TS  CLA   CL  CL    0  -0.141   0.3599   6.6157  -2.4603
 3TS  HAV   H   HCH2  0   0.226  -0.0024  -6.6575   1.2057

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
 3TS  C1   O1    single    1.395  0.020  1.395
 3TS  C1   C2    single    1.530  0.020  1.530
 3TS  C1   O5    single    1.403  0.020  1.403
 3TS  O1   CBV   single    1.409  0.020  1.409
 3TS  C2   N2    single    1.450  0.020  1.450
 3TS  C2   C3    single    1.527  0.020  1.527
 3TS  C3   O3    single    1.403  0.020  1.403
 3TS  C3   C4    single    1.527  0.020  1.527
 3TS  C4   O4    single    1.411  0.020  1.411
 3TS  C4   C5    single    1.530  0.020  1.530
 3TS  O4   CAU   single    1.409  0.020  1.409
 3TS  C5   O5    single    1.418  0.020  1.418
 3TS  C5   C6    single    1.513  0.020  1.513
 3TS  C6   O6    single    1.408  0.020  1.408
 3TS  C1'  O1'   single    1.399  0.020  1.399
 3TS  C1'  C2'   single    1.528  0.020  1.528
 3TS  C1'  O4'   single    1.399  0.020  1.399
 3TS  O1'  CBX   single    1.411  0.020  1.411
 3TS  C2'  O2'   single    1.403  0.020  1.403
 3TS  C2'  C3'   single    1.531  0.020  1.531
 3TS  C3'  O3'   single    1.404  0.020  1.404
 3TS  C3'  C4'   single    1.533  0.020  1.533
 3TS  O3'  CBR   single    1.383  0.020  1.383
 3TS  C4'  O4'   single    1.423  0.020  1.423
 3TS  C4'  C5'   single    1.508  0.020  1.508
 3TS  C5'  O5'   single    1.410  0.020  1.410
 3TS  NAA  CAR   single    1.459  0.020  1.459
 3TS  NAB  CBF   single    1.455  0.020  1.455
 3TS  NAC  CBG   single    1.456  0.020  1.456
 3TS  NAD  CBH   single    1.459  0.020  1.459
 3TS  OAH  CBJ   single    1.408  0.020  1.408
 3TS  OAI  CBK   single    1.407  0.020  1.407
 3TS  OAJ  CBL   single    1.406  0.020  1.406
 3TS  CAN  CAP   aromatic  1.384  0.020  1.384
 3TS  CAN  CBD   aromatic  1.387  0.020  1.387
 3TS  CAO  CAQ   aromatic  1.390  0.020  1.390
 3TS  CAO  CBD   aromatic  1.384  0.020  1.384
 3TS  CAP  CBE   aromatic  1.394  0.020  1.394
 3TS  CAQ  CBE   aromatic  1.389  0.020  1.389
 3TS  CAR  CBO   single    1.514  0.020  1.514
 3TS  CAU  CBE   single    1.505  0.020  1.505
 3TS  CAV  CBF   single    1.517  0.020  1.517
 3TS  CAV  CBG   single    1.525  0.020  1.525
 3TS  OAX  CBO   single    1.415  0.020  1.415
 3TS  OAX  CBR   single    1.402  0.020  1.402
 3TS  CBD  CLA   single    1.737  0.020  1.737
 3TS  CBF  CBK   single    1.526  0.020  1.526
 3TS  CBG  CBV   single    1.538  0.020  1.538
 3TS  CBH  CBJ   single    1.533  0.020  1.533
 3TS  CBH  CBR   single    1.529  0.020  1.529
 3TS  CBJ  CBL   single    1.541  0.020  1.541
 3TS  CBK  CBX   single    1.527  0.020  1.527
 3TS  CBL  CBO   single    1.530  0.020  1.530
 3TS  CBV  CBX   single    1.538  0.020  1.538
 3TS  C1   H1    single    0.970  0.020  1.090
 3TS  C2   H2    single    0.970  0.020  1.090
 3TS  N2   HN2   single    0.890  0.020  1.040
 3TS  N2   HN2A  single    0.890  0.020  1.040
 3TS  C3   H3    single    0.970  0.020  1.090
 3TS  O3   HO3   single    0.850  0.020  0.980
 3TS  C4   H4    single    0.970  0.020  1.090
 3TS  C5   H5    single    0.970  0.020  1.090
 3TS  C6   H6    single    0.970  0.020  1.090
 3TS  C6   H6A   single    0.970  0.020  1.090
 3TS  O6   HO6   single    0.850  0.020  0.980
 3TS  C1'  H1'   single    0.970  0.020  1.090
 3TS  C2'  H2'   single    0.970  0.020  1.090
 3TS  O2'  HO2'  single    0.850  0.020  0.980
 3TS  C3'  H3'   single    0.970  0.020  1.090
 3TS  C4'  H4'   single    0.970  0.020  1.090
 3TS  C5'  H5'   single    0.970  0.020  1.090
 3TS  C5'  H5'A  single    0.970  0.020  1.090
 3TS  O5'  HO5'  single    0.850  0.020  0.980
 3TS  NAA  HNAA  single    0.890  0.020  1.040
 3TS  NAA  HNAB  single    0.890  0.020  1.040
 3TS  NAB  HNAC  single    0.890  0.020  1.040
 3TS  NAB  HNAD  single    0.890  0.020  1.040
 3TS  NAC  HNAE  single    0.890  0.020  1.040
 3TS  NAC  HNAF  single    0.890  0.020  1.040
 3TS  NAD  HNAG  single    0.890  0.020  1.040
 3TS  NAD  HNAH  single    0.890  0.020  1.040
 3TS  OAH  HOAH  single    0.850  0.020  0.980
 3TS  OAI  HOAI  single    0.850  0.020  0.980
 3TS  OAJ  HOAJ  single    0.850  0.020  0.980
 3TS  CAN  HAN   single    0.930  0.020  1.080
 3TS  CAO  HAO   single    0.930  0.020  1.080
 3TS  CAP  HAP   single    0.930  0.020  1.080
 3TS  CAQ  HAQ   single    0.930  0.020  1.080
 3TS  CAR  HAR   single    0.970  0.020  1.090
 3TS  CAR  HARA  single    0.970  0.020  1.090
 3TS  CAU  HAU   single    0.970  0.020  1.090
 3TS  CAU  HAUA  single    0.970  0.020  1.090
 3TS  CAV  HAV   single    0.970  0.020  1.090
 3TS  CAV  HAVA  single    0.970  0.020  1.090
 3TS  CBF  HBF   single    0.970  0.020  1.090
 3TS  CBG  HBG   single    0.970  0.020  1.090
 3TS  CBH  HBH   single    0.970  0.020  1.090
 3TS  CBJ  HBJ   single    0.970  0.020  1.090
 3TS  CBK  HBK   single    0.970  0.020  1.090
 3TS  CBL  HBL   single    0.970  0.020  1.090
 3TS  CBO  HBO   single    0.970  0.020  1.090
 3TS  CBR  HBR   single    0.970  0.020  1.090
 3TS  CBV  HBV   single    0.970  0.020  1.090
 3TS  CBX  HBX   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
 3TS  H1    C1   O5    105.55  3.000
 3TS  H1    C1   C2    108.46  3.000
 3TS  O5    C1   C2    109.48  3.000
 3TS  H1    C1   O1    110.63  3.000
 3TS  O5    C1   O1    110.08  3.000
 3TS  C2    C1   O1    112.41  3.000
 3TS  CBV   O1   C1    118.27  3.000
 3TS  H2    C2   C3    106.59  3.000
 3TS  H2    C2   N2    112.68  3.000
 3TS  C3    C2   N2    111.18  3.000
 3TS  H2    C2   C1    104.87  3.000
 3TS  C3    C2   C1    111.55  3.000
 3TS  N2    C2   C1    109.80  3.000
 3TS  HN2A  N2   HN2   105.54  3.000
 3TS  HN2A  N2   C2    110.16  3.000
 3TS  HN2   N2   C2    109.46  3.000
 3TS  H3    C3   C4    107.75  3.000
 3TS  H3    C3   O3    111.53  3.000
 3TS  C4    C3   O3    106.26  3.000
 3TS  H3    C3   C2    107.87  3.000
 3TS  C4    C3   C2    111.28  3.000
 3TS  O3    C3   C2    112.10  3.000
 3TS  HO3   O3   C3    113.01  3.000
 3TS  H4    C4   C5    108.45  3.000
 3TS  H4    C4   O4    110.94  3.000
 3TS  C5    C4   O4    106.99  3.000
 3TS  H4    C4   C3    108.25  3.000
 3TS  C5    C4   C3    112.09  3.000
 3TS  O4    C4   C3    110.13  3.000
 3TS  CAU   O4   C4    117.49  3.000
 3TS  H5    C5   C6    106.29  3.000
 3TS  H5    C5   O5    110.47  3.000
 3TS  C6    C5   O5    107.90  3.000
 3TS  H5    C5   C4    108.68  3.000
 3TS  C6    C5   C4    113.34  3.000
 3TS  O5    C5   C4    110.10  3.000
 3TS  C5    O5   C1    114.14  3.000
 3TS  H6A   C6   H6    106.81  3.000
 3TS  H6A   C6   O6    112.11  3.000
 3TS  H6    C6   O6    111.60  3.000
 3TS  H6A   C6   C5    107.85  3.000
 3TS  H6    C6   C5    108.20  3.000
 3TS  O6    C6   C5    110.09  3.000
 3TS  HO6   O6   C6    108.16  3.000
 3TS  HAN   CAN  CBD   121.02  3.000
 3TS  HAN   CAN  CAP   119.71  3.000
 3TS  CBD   CAN  CAP   119.26  3.000
 3TS  HAO   CAO  CBD   120.77  3.000
 3TS  HAO   CAO  CAQ   120.41  3.000
 3TS  CBD   CAO  CAQ   118.82  3.000
 3TS  HAP   CAP  CBE   120.63  3.000
 3TS  HAP   CAP  CAN   118.43  3.000
 3TS  CBE   CAP  CAN   120.93  3.000
 3TS  HAQ   CAQ  CBE   119.87  3.000
 3TS  HAQ   CAQ  CAO   118.81  3.000
 3TS  CBE   CAQ  CAO   121.31  3.000
 3TS  HAUA  CAU  HAU   106.80  3.000
 3TS  HAUA  CAU  CBE   109.52  3.000
 3TS  HAU   CAU  CBE   109.17  3.000
 3TS  HAUA  CAU  O4    110.20  3.000
 3TS  HAU   CAU  O4    111.15  3.000
 3TS  CBE   CAU  O4    109.93  3.000
 3TS  CLA   CBD  CAO   119.56  3.000
 3TS  CLA   CBD  CAN   119.33  3.000
 3TS  CAO   CBD  CAN   121.11  3.000
 3TS  CAU   CBE  CAQ   120.57  3.000
 3TS  CAU   CBE  CAP   120.86  3.000
 3TS  CAQ   CBE  CAP   118.56  3.000
 3TS  HBF   CBF  NAB   106.57  3.000
 3TS  HBF   CBF  CBK   107.55  3.000
 3TS  NAB   CBF  CBK   107.70  3.000
 3TS  HBF   CBF  CAV   108.32  3.000
 3TS  CBK   CBF  CAV   110.23  3.000
 3TS  NAB   CBF  CAV   116.11  3.000
 3TS  HAVA  CAV  HAV   106.90  3.000
 3TS  HAVA  CAV  CBG   109.36  3.000
 3TS  HAV   CAV  CBG   109.39  3.000
 3TS  HAVA  CAV  CBF   109.60  3.000
 3TS  HAV   CAV  CBF   110.15  3.000
 3TS  CBG   CAV  CBF   111.33  3.000
 3TS  HBG   CBG  NAC   111.93  3.000
 3TS  HBG   CBG  CBV   107.49  3.000
 3TS  NAC   CBG  CBV   112.05  3.000
 3TS  HBG   CBG  CAV   107.77  3.000
 3TS  CBV   CBG  CAV   109.21  3.000
 3TS  NAC   CBG  CAV   108.28  3.000
 3TS  HBV   CBV  CBX   108.80  3.000
 3TS  HBV   CBV  CBG   108.06  3.000
 3TS  CBX   CBV  CBG   109.68  3.000
 3TS  HBV   CBV  O1    109.47  3.000
 3TS  CBX   CBV  O1    106.90  3.000
 3TS  CBG   CBV  O1    113.83  3.000
 3TS  HBX   CBX  O1'   110.58  3.000
 3TS  HBX   CBX  CBK   108.79  3.000
 3TS  O1'   CBX  CBK   112.13  3.000
 3TS  HBX   CBX  CBV   108.19  3.000
 3TS  CBK   CBX  CBV   109.46  3.000
 3TS  O1'   CBX  CBV   107.61  3.000
 3TS  HBK   CBK  OAI   110.27  3.000
 3TS  HBK   CBK  CBX   107.59  3.000
 3TS  OAI   CBK  CBX   110.99  3.000
 3TS  HBK   CBK  CBF   108.15  3.000
 3TS  CBX   CBK  CBF   110.87  3.000
 3TS  OAI   CBK  CBF   108.92  3.000
 3TS  HNAD  NAB  HNAC  106.37  3.000
 3TS  HNAD  NAB  CBF   110.29  3.000
 3TS  HNAC  NAB  CBF   110.25  3.000
 3TS  HNAF  NAC  HNAE  105.27  3.000
 3TS  HNAF  NAC  CBG   110.26  3.000
 3TS  HNAE  NAC  CBG   108.39  3.000
 3TS  C1'   O1'  CBX   118.52  3.000
 3TS  HOAI  OAI  CBK   103.94  3.000
 3TS  H4'   C4'  C5'   109.28  3.000
 3TS  H4'   C4'  C3'   108.90  3.000
 3TS  C5'   C4'  C3'   112.70  3.000
 3TS  H4'   C4'  O4'   108.08  3.000
 3TS  C5'   C4'  O4'   111.63  3.000
 3TS  C3'   C4'  O4'   106.10  3.000
 3TS  C1'   O4'  C4'   110.68  3.000
 3TS  H1'   C1'  C2'   112.52  3.000
 3TS  H1'   C1'  O4'   107.55  3.000
 3TS  C2'   C1'  O4'   105.14  3.000
 3TS  H1'   C1'  O1'   111.60  3.000
 3TS  O4'   C1'  O1'   113.00  3.000
 3TS  C2'   C1'  O1'   106.93  3.000
 3TS  H2'   C2'  C3'   112.92  3.000
 3TS  H2'   C2'  O2'   112.10  3.000
 3TS  C3'   C2'  O2'   108.26  3.000
 3TS  H2'   C2'  C1'   111.45  3.000
 3TS  C3'   C2'  C1'   100.35  3.000
 3TS  O2'   C2'  C1'   111.16  3.000
 3TS  HO2'  O2'  C2'   108.44  3.000
 3TS  H3'   C3'  O3'   111.58  3.000
 3TS  H3'   C3'  C2'   108.07  3.000
 3TS  O3'   C3'  C2'   115.26  3.000
 3TS  H3'   C3'  C4'   110.88  3.000
 3TS  O3'   C3'  C4'   107.97  3.000
 3TS  C2'   C3'  C4'   102.74  3.000
 3TS  CBR   O3'  C3'   117.14  3.000
 3TS  H5'A  C5'  H5'   107.43  3.000
 3TS  H5'A  C5'  O5'   111.85  3.000
 3TS  H5'   C5'  O5'   111.59  3.000
 3TS  H5'A  C5'  C4'   108.59  3.000
 3TS  H5'   C5'  C4'   108.27  3.000
 3TS  O5'   C5'  C4'   108.99  3.000
 3TS  HO5'  O5'  C5'   108.18  3.000
 3TS  HBO   CBO  CAR   108.04  3.000
 3TS  HBO   CBO  CBL   107.27  3.000
 3TS  CAR   CBO  CBL   112.30  3.000
 3TS  HBO   CBO  OAX   109.82  3.000
 3TS  CBL   CBO  OAX   110.24  3.000
 3TS  CAR   CBO  OAX   109.10  3.000
 3TS  CBR   OAX  CBO   112.28  3.000
 3TS  HBR   CBR  CBH   108.01  3.000
 3TS  HBR   CBR  OAX   109.57  3.000
 3TS  CBH   CBR  OAX   111.84  3.000
 3TS  HBR   CBR  O3'   111.20  3.000
 3TS  CBH   CBR  O3'   107.91  3.000
 3TS  OAX   CBR  O3'   108.32  3.000
 3TS  HBH   CBH  CBJ   108.89  3.000
 3TS  HBH   CBH  NAD   112.65  3.000
 3TS  CBJ   CBH  NAD   108.06  3.000
 3TS  HBH   CBH  CBR   107.34  3.000
 3TS  CBJ   CBH  CBR   109.28  3.000
 3TS  NAD   CBH  CBR   110.57  3.000
 3TS  HNAH  NAD  HNAG  106.03  3.000
 3TS  HNAH  NAD  CBH   109.51  3.000
 3TS  HNAG  NAD  CBH   110.25  3.000
 3TS  HBJ   CBJ  CBL   108.35  3.000
 3TS  HBJ   CBJ  OAH   110.87  3.000
 3TS  CBL   CBJ  OAH   111.82  3.000
 3TS  HBJ   CBJ  CBH   108.58  3.000
 3TS  CBL   CBJ  CBH   109.76  3.000
 3TS  OAH   CBJ  CBH   107.40  3.000
 3TS  HOAH  OAH  CBJ   108.51  3.000
 3TS  HBL   CBL  OAJ   107.48  3.000
 3TS  HBL   CBL  CBJ   108.48  3.000
 3TS  OAJ   CBL  CBJ   110.73  3.000
 3TS  HBL   CBL  CBO   108.14  3.000
 3TS  CBJ   CBL  CBO   109.46  3.000
 3TS  OAJ   CBL  CBO   112.42  3.000
 3TS  HOAJ  OAJ  CBL   105.32  3.000
 3TS  HARA  CAR  HAR   107.08  3.000
 3TS  HARA  CAR  NAA   112.11  3.000
 3TS  HAR   CAR  NAA   108.73  3.000
 3TS  HARA  CAR  CBO   107.57  3.000
 3TS  HAR   CAR  CBO   109.73  3.000
 3TS  NAA   CAR  CBO   111.51  3.000
 3TS  HNAB  NAA  HNAA  105.29  3.000
 3TS  HNAB  NAA  CAR   109.56  3.000
 3TS  HNAA  NAA  CAR   109.18  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
 3TS  CONST_01  CAQ   CBE  CAP  CAN     0.00   0.0  0
 3TS  CONST_02  CAQ   CAO  CBD  CAN     0.00   0.0  0
 3TS  CONST_03  CAP   CBE  CAQ  CAO     0.00   0.0  0
 3TS  CONST_04  CAP   CAN  CBD  CAO     0.00   0.0  0
 3TS  CONST_05  CBE   CAP  CAN  CBD     0.00   0.0  0
 3TS  CONST_06  CBE   CAQ  CAO  CBD     0.00   0.0  0
 3TS  CONST_07  CAU   CBE  CAP  CAN   180.00   0.0  0
 3TS  CONST_08  CAU   CBE  CAQ  CAO   180.00   0.0  0
 3TS  CONST_09  CLA   CBD  CAN  CAP   180.00   0.0  0
 3TS  CONST_10  CLA   CBD  CAO  CAQ   180.00   0.0  0
 3TS  CONST_11  HAO   CAO  CBD  CAN   180.00   0.0  0
 3TS  CONST_12  HAN   CAN  CBD  CAO   180.00   0.0  0
 3TS  CONST_13  HAQ   CAQ  CBE  CAP   180.00   0.0  0
 3TS  CONST_14  HAP   CAP  CBE  CAQ   180.00   0.0  0
 3TS  Var_01    CBE   CAU  O4   C4   -137.93  30.0  3
 3TS  Var_02    CAP   CBE  CAU  O4     50.30  30.0  2
 3TS  Var_03    HNAA  NAA  CAR  CBO  -173.80  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
 3TS  chir_01  C1   O1   C2   O5   positiv
 3TS  chir_02  C2   N2   C1   C3   negativ
 3TS  chir_03  C3   O3   C2   C4   positiv
 3TS  chir_04  C4   O4   C5   C3   positiv
 3TS  chir_05  C5   O5   C4   C6   negativ
 3TS  chir_06  CBF  NAB  CAV  CBK  positiv
 3TS  chir_07  CBG  NAC  CBV  CAV  positiv
 3TS  chir_08  CBV  O1   CBX  CBG  negativ
 3TS  chir_09  CBX  O1'  CBK  CBV  positiv
 3TS  chir_10  CBK  OAI  CBX  CBF  positiv
 3TS  chir_11  C4'  O4'  C3'  C5'  negativ
 3TS  chir_12  C1'  O1'  O4'  C2'  positiv
 3TS  chir_13  C2'  O2'  C3'  C1'  positiv
 3TS  chir_14  C3'  O3'  C2'  C4'  negativ
 3TS  chir_15  CBO  OAX  CAR  CBL  negativ
 3TS  chir_16  CBR  O3'  OAX  CBH  negativ
 3TS  chir_17  CBH  NAD  CBJ  CBR  positiv
 3TS  chir_18  CBJ  OAH  CBH  CBL  positiv
 3TS  chir_19  CBL  OAJ  CBJ  CBO  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
 3TS  plan-1  CAN  0.020
 3TS  plan-1  CAO  0.020
 3TS  plan-1  CAP  0.020
 3TS  plan-1  CAQ  0.020
 3TS  plan-1  CAU  0.020
 3TS  plan-1  CBD  0.020
 3TS  plan-1  CBE  0.020
 3TS  plan-1  HAN  0.020
 3TS  plan-1  HAO  0.020
 3TS  plan-1  HAP  0.020
 3TS  plan-1  HAQ  0.020
 3TS  plan-1  CLA  0.020

