# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 12:52:52 2020
#   Inital geometry file: a 209 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-2-deoxy-4,6-O-(phenylmethylidene)-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](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4N)c6ccccc6)[C@@H]2O)[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
 ON0  ON0  '(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-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranoside'  ligand  98  49  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ON0
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
 ON0  C1    C  CH1   0   0.260   2.1282   0.5531   0.2385
 ON0  O1    O  O2    0  -0.515   1.9388  -0.6910  -0.3687
 ON0  C2    C  CH1   0  -0.150   2.3071   1.6075  -0.8587
 ON0  N2    N  NH2   0  -0.838   1.2235   1.5494  -1.8234
 ON0  C3    C  CH1   0   0.026   3.6546   1.4495  -1.5743
 ON0  O3    O  OH1   0  -0.673   3.8718   2.4898  -2.4980
 ON0  C4    C  CH1   0   0.010   4.7336   1.4937  -0.5194
 ON0  O4    O  O2    0  -0.498   6.0174   1.2964  -1.0743
 ON0  C5    C  CH1   0   0.006   4.4760   0.3970   0.5069
 ON0  O5    O  O2    0  -0.502   3.2220   0.5589   1.1245
 ON0  C6    C  CH2   0  -0.226   5.5794   0.4553   1.5479
 ON0  O6    O  O2    0  -0.490   6.8249   0.3513   0.8811
 ON0  CAL   C  CR16  0  -0.260  10.8301   0.6900  -1.9096
 ON0  CAM   C  CR16  0  -0.241  10.6101   1.8294  -1.1496
 ON0  CAN   C  CR16  0  -0.244   9.8058  -0.2349  -2.0821
 ON0  CAO   C  CR16  0  -0.318   9.3674   2.0441  -0.5648
 ON0  CAP   C  CR16  0  -0.280   8.5672  -0.0211  -1.4973
 ON0  CBC   C  CR6   0   0.073   8.3427   1.1233  -0.7353
 ON0  CBP   C  CH1   0   0.245   7.0092   1.3489  -0.0864
 ON0  CBD   C  CH1   0  -0.140   0.1762  -4.3617   0.8305
 ON0  CAT   C  CH2   0  -0.472   1.6928  -4.2259   0.8016
 ON0  CBE   C  CH1   0  -0.104   2.1254  -3.0542  -0.0741
 ON0  CBT   C  CH1   0   0.063   1.5068  -1.7570   0.4557
 ON0  CBW   C  CH1   0   0.010  -0.0204  -1.8841   0.4410
 ON0  CBI   C  CH1   0   0.098  -0.4428  -3.0558   1.3178
 ON0  NAB   N  NH2   0  -0.807  -0.3572  -5.4335   1.6557
 ON0  NAC   N  NH2   0  -0.797   3.5748  -2.9572  -0.0850
 ON0  O1'   O  O2    0  -0.512  -0.5959  -0.6925   0.9310
 ON0  OAH   O  OH1   0  -0.693  -1.8489  -3.1681   1.3244
 ON0  C4'   C  CH1   0  -0.037  -2.4766   1.9516   0.0768
 ON0  O4'   O  O2    0  -0.500  -1.5782   0.9317  -0.3486
 ON0  C1'   C  CH1   0   0.310  -1.7896  -0.2618   0.3631
 ON0  C2'   C  CH1   0  -0.017  -2.8154   0.0760   1.4492
 ON0  O2'   O  OH1   0  -0.680  -3.6112  -0.9947   1.8479
 ON0  C3'   C  CH1   0  -0.053  -3.6006   1.2080   0.7936
 ON0  O3'   O  O2    0  -0.513  -4.4737   0.6981  -0.1884
 ON0  C5'   C  CH2   0  -0.141  -1.7743   2.9731   0.9536
 ON0  O5'   O  OH1   0  -0.659  -0.7409   3.5585   0.2014
 ON0  CBM   C  CH1   0   0.024  -7.9051   1.3717   0.2375
 ON0  OAV   O  O2    0  -0.491  -6.5621   1.5034  -0.1740
 ON0  CBQ   C  CH1   0   0.340  -5.7703   0.4106   0.2089
 ON0  CBF   C  CH1   0  -0.146  -6.2276  -0.8846  -0.4585
 ON0  NAD   N  NH2   0  -0.802  -5.9977  -0.8348  -1.8910
 ON0  CBH   C  CH1   0  -0.039  -7.7152  -1.0982  -0.1659
 ON0  OAG   O  OH1   0  -0.668  -7.8070  -1.4827   1.1883
 ON0  CBJ   C  CH1   0   0.027  -8.5597   0.1624  -0.4200
 ON0  OAI   O  OH1   0  -0.665  -8.7413   0.4270  -1.7862
 ON0  CAQ   C  CH2   0  -0.295  -8.6426   2.6673  -0.0525
 ON0  NAA   N  NH2   0  -0.797  -8.1237   3.7588   0.7547
 ON0  H1    H  HCH1  0   0.247   1.2719   0.8202   0.8621
 ON0  H2    H  HCH1  0   0.224   2.3348   2.5700  -0.3234
 ON0  HN2   H  HNH2  0   0.369   0.3417   1.4515  -1.3327
 ON0  HN2A  H  HNH2  0   0.341   1.1603   2.4469  -2.2875
 ON0  H3    H  HCH1  0   0.213   3.6790   0.4729  -2.0791
 ON0  HO3   H  HOH1  0   0.454   3.3260   2.3225  -3.2726
 ON0  H4    H  HCH1  0   0.221   4.6979   2.4732  -0.0117
 ON0  H5    H  HCH1  0   0.230   4.5434  -0.5744   0.0063
 ON0  H6    H  HCH2  0   0.218   5.5186   1.3907   2.1221
 ON0  H6A   H  HCH2  0   0.257   5.5152  -0.3790   2.2471
 ON0  HAM   H  HCR6  0   0.259  11.4037   2.5517  -1.0096
 ON0  HAN   H  HCR6  0   0.258   9.9749  -1.1249  -2.6744
 ON0  HAO   H  HCR6  0   0.257   9.1984   2.9344   0.0294
 ON0  HAP   H  HCR6  0   0.254   7.7763  -0.7469  -1.6392
 ON0  HBP   H  HCH1  0   0.217   6.9784   2.3389   0.4037
 ON0  HBD   H  HCH1  0   0.242  -0.1772  -4.5413  -0.1916
 ON0  HAT   H  HCH2  0   0.228   2.0751  -4.0842   1.8193
 ON0  HATA  H  HCH2  0   0.252   2.1368  -5.1497   0.4208
 ON0  HBE   H  HCH1  0   0.210   1.7142  -3.2253  -1.0831
 ON0  HBT   H  HCH1  0   0.225   1.8521  -1.6090   1.4882
 ON0  HBW   H  HCH1  0   0.232  -0.3501  -2.0632  -0.5929
 ON0  HBI   H  HCH1  0   0.205  -0.0743  -2.8638   2.3399
 ON0  HNAC  H  HNH2  0   0.363  -0.1870  -6.3328   1.2250
 ON0  HNAD  H  HNH2  0   0.350   0.1129  -5.4509   2.5538
 ON0  HNAE  H  HNH2  0   0.349   3.9619  -3.8608  -0.3311
 ON0  HNAF  H  HNH2  0   0.352   3.8632  -2.3342  -0.8277
 ON0  HOAH  H  HOH1  0   0.455  -2.0260  -4.0754   1.6232
 ON0  H4'   H  HCH1  0   0.255  -2.8624   2.4607  -0.8119
 ON0  H1'   H  HCH1  0   0.214  -2.1845  -1.0233  -0.3231
 ON0  H2'   H  HCH1  0   0.215  -2.2655   0.4992   2.3044
 ON0  HO2'  H  HOH1  0   0.459  -3.0751  -1.8050   1.8122
 ON0  H3'   H  HCH1  0   0.268  -4.1311   1.8435   1.5120
 ON0  H5'   H  HCH2  0   0.202  -2.5184   3.7163   1.2710
 ON0  H5'A  H  HCH2  0   0.201  -1.3910   2.4946   1.8631
 ON0  HO5'  H  HOH1  0   0.457  -0.1920   4.0785   0.7944
 ON0  HBM   H  HCH1  0   0.206  -7.9455   1.1946   1.3257
 ON0  HBQ   H  HCH1  0   0.193  -5.8335   0.2802   1.3000
 ON0  HBF   H  HCH1  0   0.228  -5.6794  -1.7015   0.0332
 ON0  HNAG  H  HNH2  0   0.345  -5.0007  -0.8136  -2.0625
 ON0  HNAH  H  HNH2  0   0.343  -6.3242  -1.6981  -2.3079
 ON0  HBH   H  HCH1  0   0.227  -8.0887  -1.9071  -0.8161
 ON0  HOAG  H  HOH1  0   0.452  -8.7354  -1.6043   1.4120
 ON0  HBJ   H  HCH1  0   0.207  -9.5349   0.0090   0.0738
 ON0  HOAI  H  HOH1  0   0.446  -8.9417  -0.3982  -2.2381
 ON0  HAQ   H  HCH2  0   0.227  -8.5203   2.9269  -1.1060
 ON0  HAQA  H  HCH2  0   0.201  -9.7150   2.4780   0.1001
 ON0  HNAA  H  HNH2  0   0.348  -8.5879   4.6171   0.4874
 ON0  HNAB  H  HNH2  0   0.337  -8.3715   3.6077   1.7249
 ON0  HAL   H  HCR6  0   0.259  11.7961   0.5206  -2.3677

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
 ON0  C1   O1    single    1.397  0.020  1.397
 ON0  C1   C2    single    1.532  0.020  1.532
 ON0  C1   O5    single    1.408  0.020  1.408
 ON0  O1   CBT   single    1.415  0.020  1.415
 ON0  C2   N2    single    1.452  0.020  1.452
 ON0  C2   C3    single    1.534  0.020  1.534
 ON0  C3   O3    single    1.408  0.020  1.408
 ON0  C3   C4    single    1.510  0.020  1.510
 ON0  C4   O4    single    1.412  0.020  1.412
 ON0  C4   C5    single    1.524  0.020  1.524
 ON0  O4   CBP   single    1.401  0.020  1.401
 ON0  C5   O5    single    1.407  0.020  1.407
 ON0  C5   C6    single    1.518  0.020  1.518
 ON0  C6   O6    single    1.417  0.020  1.417
 ON0  O6   CBP   single    1.402  0.020  1.402
 ON0  C1'  O1'   single    1.390  0.020  1.390
 ON0  C1'  C2'   single    1.532  0.020  1.532
 ON0  C1'  O4'   single    1.406  0.020  1.406
 ON0  O1'  CBW   single    1.411  0.020  1.411
 ON0  C2'  O2'   single    1.392  0.020  1.392
 ON0  C2'  C3'   single    1.526  0.020  1.526
 ON0  C3'  O3'   single    1.409  0.020  1.409
 ON0  C3'  C4'   single    1.526  0.020  1.526
 ON0  O3'  CBQ   single    1.386  0.020  1.386
 ON0  C4'  O4'   single    1.424  0.020  1.424
 ON0  C4'  C5'   single    1.518  0.020  1.518
 ON0  C5'  O5'   single    1.406  0.020  1.406
 ON0  NAA  CAQ   single    1.453  0.020  1.453
 ON0  NAB  CBD   single    1.454  0.020  1.454
 ON0  NAC  CBE   single    1.453  0.020  1.453
 ON0  NAD  CBF   single    1.452  0.020  1.452
 ON0  OAG  CBH   single    1.411  0.020  1.411
 ON0  OAH  CBI   single    1.411  0.020  1.411
 ON0  OAI  CBJ   single    1.403  0.020  1.403
 ON0  CAL  CAM   aromatic  1.387  0.020  1.387
 ON0  CAL  CAN   aromatic  1.391  0.020  1.391
 ON0  CAM  CAO   aromatic  1.390  0.020  1.390
 ON0  CAN  CAP   aromatic  1.386  0.020  1.386
 ON0  CAO  CBC   aromatic  1.388  0.020  1.388
 ON0  CAP  CBC   aromatic  1.393  0.020  1.393
 ON0  CAQ  CBM   single    1.519  0.020  1.519
 ON0  CAT  CBD   single    1.523  0.020  1.523
 ON0  CAT  CBE   single    1.525  0.020  1.525
 ON0  OAV  CBM   single    1.411  0.020  1.411
 ON0  OAV  CBQ   single    1.403  0.020  1.403
 ON0  CBC  CBP   single    1.500  0.020  1.500
 ON0  CBD  CBI   single    1.525  0.020  1.525
 ON0  CBE  CBT   single    1.532  0.020  1.532
 ON0  CBF  CBH   single    1.531  0.020  1.531
 ON0  CBF  CBQ   single    1.527  0.020  1.527
 ON0  CBH  CBJ   single    1.538  0.020  1.538
 ON0  CBI  CBW   single    1.523  0.020  1.523
 ON0  CBJ  CBM   single    1.524  0.020  1.524
 ON0  CBT  CBW   single    1.533  0.020  1.533
 ON0  C1   H1    single    0.970  0.020  1.090
 ON0  C2   H2    single    0.970  0.020  1.090
 ON0  N2   HN2   single    0.890  0.020  1.040
 ON0  N2   HN2A  single    0.890  0.020  1.040
 ON0  C3   H3    single    0.970  0.020  1.090
 ON0  O3   HO3   single    0.850  0.020  0.980
 ON0  C4   H4    single    0.970  0.020  1.090
 ON0  C5   H5    single    0.970  0.020  1.090
 ON0  C6   H6    single    0.970  0.020  1.090
 ON0  C6   H6A   single    0.970  0.020  1.090
 ON0  C1'  H1'   single    0.970  0.020  1.090
 ON0  C2'  H2'   single    0.970  0.020  1.090
 ON0  O2'  HO2'  single    0.850  0.020  0.980
 ON0  C3'  H3'   single    0.970  0.020  1.090
 ON0  C4'  H4'   single    0.970  0.020  1.090
 ON0  C5'  H5'   single    0.970  0.020  1.090
 ON0  C5'  H5'A  single    0.970  0.020  1.090
 ON0  O5'  HO5'  single    0.850  0.020  0.980
 ON0  NAA  HNAA  single    0.890  0.020  1.040
 ON0  NAA  HNAB  single    0.890  0.020  1.040
 ON0  NAB  HNAC  single    0.890  0.020  1.040
 ON0  NAB  HNAD  single    0.890  0.020  1.040
 ON0  NAC  HNAE  single    0.890  0.020  1.040
 ON0  NAC  HNAF  single    0.890  0.020  1.040
 ON0  NAD  HNAG  single    0.890  0.020  1.040
 ON0  NAD  HNAH  single    0.890  0.020  1.040
 ON0  OAG  HOAG  single    0.850  0.020  0.980
 ON0  OAH  HOAH  single    0.850  0.020  0.980
 ON0  OAI  HOAI  single    0.850  0.020  0.980
 ON0  CAL  HAL   single    0.930  0.020  1.080
 ON0  CAM  HAM   single    0.930  0.020  1.080
 ON0  CAN  HAN   single    0.930  0.020  1.080
 ON0  CAO  HAO   single    0.930  0.020  1.080
 ON0  CAP  HAP   single    0.930  0.020  1.080
 ON0  CAQ  HAQ   single    0.970  0.020  1.090
 ON0  CAQ  HAQA  single    0.970  0.020  1.090
 ON0  CAT  HAT   single    0.970  0.020  1.090
 ON0  CAT  HATA  single    0.970  0.020  1.090
 ON0  CBD  HBD   single    0.970  0.020  1.090
 ON0  CBE  HBE   single    0.970  0.020  1.090
 ON0  CBF  HBF   single    0.970  0.020  1.090
 ON0  CBH  HBH   single    0.970  0.020  1.090
 ON0  CBI  HBI   single    0.970  0.020  1.090
 ON0  CBJ  HBJ   single    0.970  0.020  1.090
 ON0  CBM  HBM   single    0.970  0.020  1.090
 ON0  CBP  HBP   single    0.970  0.020  1.090
 ON0  CBQ  HBQ   single    0.970  0.020  1.090
 ON0  CBT  HBT   single    0.970  0.020  1.090
 ON0  CBW  HBW   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
 ON0  H1    C1   O5    104.41  3.000
 ON0  H1    C1   C2    109.40  3.000
 ON0  O5    C1   C2    110.93  3.000
 ON0  H1    C1   O1    111.07  3.000
 ON0  O5    C1   O1    112.49  3.000
 ON0  C2    C1   O1    108.50  3.000
 ON0  CBT   O1   C1    117.32  3.000
 ON0  H2    C2   C3    107.14  3.000
 ON0  H2    C2   N2    112.12  3.000
 ON0  C3    C2   N2    109.97  3.000
 ON0  H2    C2   C1    104.84  3.000
 ON0  C3    C2   C1    111.45  3.000
 ON0  N2    C2   C1    111.17  3.000
 ON0  HN2A  N2   HN2   104.67  3.000
 ON0  HN2A  N2   C2    108.40  3.000
 ON0  HN2   N2   C2    109.36  3.000
 ON0  H3    C3   C4    109.32  3.000
 ON0  H3    C3   O3    110.59  3.000
 ON0  C4    C3   O3    109.05  3.000
 ON0  H3    C3   C2    108.98  3.000
 ON0  C4    C3   C2    107.39  3.000
 ON0  O3    C3   C2    111.44  3.000
 ON0  HO3   O3   C3    108.19  3.000
 ON0  H4    C4   C5    108.87  3.000
 ON0  H4    C4   O4    109.52  3.000
 ON0  C5    C4   O4    108.53  3.000
 ON0  H4    C4   C3    108.92  3.000
 ON0  C5    C4   C3    109.19  3.000
 ON0  O4    C4   C3    111.78  3.000
 ON0  CBP   O4   C4    111.18  3.000
 ON0  H5    C5   C6    107.63  3.000
 ON0  H5    C5   O5    110.95  3.000
 ON0  C6    C5   O5    110.02  3.000
 ON0  H5    C5   C4    108.67  3.000
 ON0  C6    C5   C4    108.14  3.000
 ON0  O5    C5   C4    111.31  3.000
 ON0  C5    O5   C1    114.57  3.000
 ON0  H6A   C6   H6    108.23  3.000
 ON0  H6A   C6   O6    107.30  3.000
 ON0  H6    C6   O6    110.91  3.000
 ON0  H6A   C6   C5    111.56  3.000
 ON0  H6    C6   C5    110.53  3.000
 ON0  O6    C6   C5    108.27  3.000
 ON0  CBP   O6   C6    112.84  3.000
 ON0  HAL   CAL  CAN   120.05  3.000
 ON0  HAL   CAL  CAM   120.12  3.000
 ON0  CAN   CAL  CAM   119.83  3.000
 ON0  HAM   CAM  CAO   119.87  3.000
 ON0  HAM   CAM  CAL   120.19  3.000
 ON0  CAO   CAM  CAL   119.94  3.000
 ON0  HAN   CAN  CAP   119.82  3.000
 ON0  HAN   CAN  CAL   119.98  3.000
 ON0  CAP   CAN  CAL   120.21  3.000
 ON0  HAO   CAO  CBC   119.81  3.000
 ON0  HAO   CAO  CAM   119.81  3.000
 ON0  CBC   CAO  CAM   120.39  3.000
 ON0  HAP   CAP  CBC   120.31  3.000
 ON0  HAP   CAP  CAN   119.60  3.000
 ON0  CBC   CAP  CAN   120.10  3.000
 ON0  CBP   CBC  CAP   120.23  3.000
 ON0  CBP   CBC  CAO   120.22  3.000
 ON0  CAP   CBC  CAO   119.54  3.000
 ON0  HBP   CBP  CBC   110.57  3.000
 ON0  HBP   CBP  O6    109.14  3.000
 ON0  CBC   CBP  O6    107.96  3.000
 ON0  HBP   CBP  O4    109.06  3.000
 ON0  CBC   CBP  O4    108.58  3.000
 ON0  O6    CBP  O4    111.53  3.000
 ON0  HBD   CBD  NAB   106.86  3.000
 ON0  HBD   CBD  CBI   107.90  3.000
 ON0  NAB   CBD  CBI   107.52  3.000
 ON0  HBD   CBD  CAT   108.54  3.000
 ON0  CBI   CBD  CAT   109.50  3.000
 ON0  NAB   CBD  CAT   116.22  3.000
 ON0  HATA  CAT  HAT   106.91  3.000
 ON0  HATA  CAT  CBE   109.51  3.000
 ON0  HAT   CAT  CBE   109.56  3.000
 ON0  HATA  CAT  CBD   109.61  3.000
 ON0  HAT   CAT  CBD   109.95  3.000
 ON0  CBE   CAT  CBD   111.21  3.000
 ON0  HBE   CBE  NAC   112.05  3.000
 ON0  HBE   CBE  CBT   107.29  3.000
 ON0  NAC   CBE  CBT   110.43  3.000
 ON0  HBE   CBE  CAT   107.48  3.000
 ON0  CBT   CBE  CAT   109.72  3.000
 ON0  NAC   CBE  CAT   109.79  3.000
 ON0  HBT   CBT  CBW   109.47  3.000
 ON0  HBT   CBT  CBE   108.19  3.000
 ON0  CBW   CBT  CBE   109.20  3.000
 ON0  HBT   CBT  O1    110.49  3.000
 ON0  CBW   CBT  O1    111.17  3.000
 ON0  CBE   CBT  O1    108.25  3.000
 ON0  HBW   CBW  O1'   109.98  3.000
 ON0  HBW   CBW  CBI   109.43  3.000
 ON0  O1'   CBW  CBI   109.67  3.000
 ON0  HBW   CBW  CBT   108.74  3.000
 ON0  CBI   CBW  CBT   109.55  3.000
 ON0  O1'   CBW  CBT   109.45  3.000
 ON0  HBI   CBI  OAH   110.03  3.000
 ON0  HBI   CBI  CBW   107.86  3.000
 ON0  OAH   CBI  CBW   109.90  3.000
 ON0  HBI   CBI  CBD   108.02  3.000
 ON0  CBW   CBI  CBD   111.24  3.000
 ON0  OAH   CBI  CBD   109.75  3.000
 ON0  HNAD  NAB  HNAC  106.50  3.000
 ON0  HNAD  NAB  CBD   110.20  3.000
 ON0  HNAC  NAB  CBD   110.61  3.000
 ON0  HNAF  NAC  HNAE  105.19  3.000
 ON0  HNAF  NAC  CBE   109.34  3.000
 ON0  HNAE  NAC  CBE   108.87  3.000
 ON0  C1'   O1'  CBW   118.03  3.000
 ON0  HOAH  OAH  CBI   104.93  3.000
 ON0  H4'   C4'  C5'   108.60  3.000
 ON0  H4'   C4'  C3'   110.38  3.000
 ON0  C5'   C4'  C3'   113.40  3.000
 ON0  H4'   C4'  O4'   108.23  3.000
 ON0  C5'   C4'  O4'   111.25  3.000
 ON0  C3'   C4'  O4'   104.83  3.000
 ON0  C1'   O4'  C4'   111.22  3.000
 ON0  H1'   C1'  C2'   110.80  3.000
 ON0  H1'   C1'  O4'   109.05  3.000
 ON0  C2'   C1'  O4'   105.81  3.000
 ON0  H1'   C1'  O1'   110.43  3.000
 ON0  O4'   C1'  O1'   109.93  3.000
 ON0  C2'   C1'  O1'   110.71  3.000
 ON0  H2'   C2'  C3'   107.79  3.000
 ON0  H2'   C2'  O2'   111.01  3.000
 ON0  C3'   C2'  O2'   113.54  3.000
 ON0  H2'   C2'  C1'   107.52  3.000
 ON0  C3'   C2'  C1'   101.75  3.000
 ON0  O2'   C2'  C1'   114.60  3.000
 ON0  HO2'  O2'  C2'   108.37  3.000
 ON0  H3'   C3'  O3'   111.51  3.000
 ON0  H3'   C3'  C2'   113.43  3.000
 ON0  O3'   C3'  C2'   110.47  3.000
 ON0  H3'   C3'  C4'   112.44  3.000
 ON0  O3'   C3'  C4'   107.77  3.000
 ON0  C2'   C3'  C4'   100.62  3.000
 ON0  CBQ   O3'  C3'   117.05  3.000
 ON0  H5'A  C5'  H5'   107.00  3.000
 ON0  H5'A  C5'  O5'   111.62  3.000
 ON0  H5'   C5'  O5'   111.76  3.000
 ON0  H5'A  C5'  C4'   110.30  3.000
 ON0  H5'   C5'  C4'   107.98  3.000
 ON0  O5'   C5'  C4'   108.13  3.000
 ON0  HO5'  O5'  C5'   108.36  3.000
 ON0  HBM   CBM  CAQ   107.91  3.000
 ON0  HBM   CBM  CBJ   106.41  3.000
 ON0  CAQ   CBM  CBJ   112.70  3.000
 ON0  HBM   CBM  OAV   109.73  3.000
 ON0  CBJ   CBM  OAV   110.92  3.000
 ON0  CAQ   CBM  OAV   109.08  3.000
 ON0  CBQ   OAV  CBM   112.64  3.000
 ON0  HBQ   CBQ  CBF   108.39  3.000
 ON0  HBQ   CBQ  OAV   109.30  3.000
 ON0  CBF   CBQ  OAV   111.86  3.000
 ON0  HBQ   CBQ  O3'   111.25  3.000
 ON0  CBF   CBQ  O3'   109.31  3.000
 ON0  OAV   CBQ  O3'   106.75  3.000
 ON0  HBF   CBF  CBH   107.17  3.000
 ON0  HBF   CBF  NAD   112.81  3.000
 ON0  CBH   CBF  NAD   110.32  3.000
 ON0  HBF   CBF  CBQ   106.58  3.000
 ON0  CBH   CBF  CBQ   109.01  3.000
 ON0  NAD   CBF  CBQ   110.78  3.000
 ON0  HNAH  NAD  HNAG  105.41  3.000
 ON0  HNAH  NAD  CBF   109.02  3.000
 ON0  HNAG  NAD  CBF   108.91  3.000
 ON0  HBH   CBH  CBJ   108.52  3.000
 ON0  HBH   CBH  OAG   110.12  3.000
 ON0  CBJ   CBH  OAG   110.26  3.000
 ON0  HBH   CBH  CBF   108.58  3.000
 ON0  CBJ   CBH  CBF   112.79  3.000
 ON0  OAG   CBH  CBF   106.54  3.000
 ON0  HOAG  OAG  CBH   108.68  3.000
 ON0  HBJ   CBJ  OAI   110.33  3.000
 ON0  HBJ   CBJ  CBH   107.29  3.000
 ON0  OAI   CBJ  CBH   112.73  3.000
 ON0  HBJ   CBJ  CBM   107.26  3.000
 ON0  CBH   CBJ  CBM   110.06  3.000
 ON0  OAI   CBJ  CBM   109.02  3.000
 ON0  HOAI  OAI  CBJ   108.81  3.000
 ON0  HAQA  CAQ  HAQ   106.50  3.000
 ON0  HAQA  CAQ  NAA   113.61  3.000
 ON0  HAQ   CAQ  NAA   108.50  3.000
 ON0  HAQA  CAQ  CBM   107.47  3.000
 ON0  HAQ   CAQ  CBM   109.43  3.000
 ON0  NAA   CAQ  CBM   111.18  3.000
 ON0  HNAB  NAA  HNAA  105.50  3.000
 ON0  HNAB  NAA  CAQ   109.43  3.000
 ON0  HNAA  NAA  CAQ   109.06  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
 ON0  CONST_01  CBC   CAO  CAM  CAL    0.00   0.0  0
 ON0  CONST_02  CBC   CAP  CAN  CAL    0.00   0.0  0
 ON0  CONST_03  CAP   CAN  CAL  CAM    0.00   0.0  0
 ON0  CONST_04  CAP   CBC  CAO  CAM    0.00   0.0  0
 ON0  CONST_05  CAO   CAM  CAL  CAN    0.00   0.0  0
 ON0  CONST_06  CAO   CBC  CAP  CAN    0.00   0.0  0
 ON0  CONST_07  CBP   CBC  CAO  CAM  180.00   0.0  0
 ON0  CONST_08  CBP   CBC  CAP  CAN  180.00   0.0  0
 ON0  CONST_09  HAO   CAO  CAM  CAL  180.00   0.0  0
 ON0  CONST_10  HAP   CAP  CAN  CAL  180.00   0.0  0
 ON0  CONST_11  HAN   CAN  CAL  CAM  180.00   0.0  0
 ON0  CONST_12  HAM   CAM  CAL  CAN  180.00   0.0  0
 ON0  CONST_13  HAL   CAL  CAM  CAO  180.00   0.0  0
 ON0  Var_01    H6    C6   O6   CBP  -64.07  30.0  1
 ON0  Var_02    HNAA  NAA  CAQ  CBM  175.80  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
 ON0  chir_01  C1   O1   C2   O5   positiv
 ON0  chir_02  C2   N2   C1   C3   negativ
 ON0  chir_03  C3   O3   C2   C4   positiv
 ON0  chir_04  C4   O4   C5   C3   positiv
 ON0  chir_05  C5   O5   C4   C6   negativ
 ON0  chir_06  CBP  O4   O6   CBC  negativ
 ON0  chir_07  CBD  NAB  CAT  CBI  positiv
 ON0  chir_08  CBE  NAC  CBT  CAT  positiv
 ON0  chir_09  CBT  O1   CBW  CBE  negativ
 ON0  chir_10  CBW  O1'  CBI  CBT  positiv
 ON0  chir_11  CBI  OAH  CBW  CBD  positiv
 ON0  chir_12  C4'  O4'  C3'  C5'  negativ
 ON0  chir_13  C1'  O1'  O4'  C2'  positiv
 ON0  chir_14  C2'  O2'  C3'  C1'  positiv
 ON0  chir_15  C3'  O3'  C2'  C4'  negativ
 ON0  chir_16  CBM  OAV  CAQ  CBJ  negativ
 ON0  chir_17  CBQ  O3'  OAV  CBF  negativ
 ON0  chir_18  CBF  NAD  CBH  CBQ  positiv
 ON0  chir_19  CBH  OAG  CBF  CBJ  positiv
 ON0  chir_20  CBJ  OAI  CBH  CBM  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
 ON0  plan-1  CAL  0.020
 ON0  plan-1  CAM  0.020
 ON0  plan-1  CAN  0.020
 ON0  plan-1  CAO  0.020
 ON0  plan-1  CAP  0.020
 ON0  plan-1  CBC  0.020
 ON0  plan-1  CBP  0.020
 ON0  plan-1  HAM  0.020
 ON0  plan-1  HAN  0.020
 ON0  plan-1  HAO  0.020
 ON0  plan-1  HAP  0.020
 ON0  plan-1  HAL  0.020

