# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 15:25:57 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: (2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (15-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-15-oxo-4,7,10-trioxa-14-azapentadec-1-yl)carbamate (non-preferred name)
#   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]1OC(=O)NCCCOCCOCCOCCCNC(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O
#
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
 GYT  GYT  '(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (15-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-15-oxo-4,7,10-trioxa-14-azapentadec-1-yl)carbamate (non-preferred name)'  ligand  99  49  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GYT
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
 GYT  CBV   C  CH3   0  -0.778  -0.1329  -3.8669  -11.5973
 GYT  CBU   C  C     0   0.526  -0.5015  -2.5436  -10.9781
 GYT  OBW   O  O     0  -0.490  -1.5338  -1.9549  -11.2666
 GYT  NBT   N  NH1   0  -0.632   0.3778  -2.0681  -10.0716
 GYT  CBS   C  CH1   0  -0.190   0.1706  -0.8304   -9.3752
 GYT  CBQ   C  CH1   0  -0.011   1.4803  -0.0796   -9.1241
 GYT  OBR   O  OH1   0  -0.682   2.2055   0.1535  -10.3041
 GYT  CBO   C  CH1   0   0.033   1.1764   1.2308   -8.3885
 GYT  OBP   O  OH1   0  -0.658   2.3534   1.8914   -8.0096
 GYT  CBL   C  CH1   0  -0.028   0.3483   0.9790   -7.1350
 GYT  CBM   C  CH2   0  -0.184  -0.1540   2.2606   -6.4880
 GYT  OBN   O  OH1   0  -0.649  -1.0151   1.9995   -5.4121
 GYT  OBK   O  O2    0  -0.493  -0.8101   0.2221   -7.4668
 GYT  CBJ   C  CH1   0   0.283  -0.5931  -1.0091   -8.0647
 GYT  OBI   O  O2    0  -0.517   0.1938  -1.8537   -7.2423
 GYT  CAA   C  C     0   0.738  -0.2282  -2.0221   -5.9649
 GYT  OAB   O  O     0  -0.486  -1.3871  -1.9582   -5.6280
 GYT  NAC   N  NH1   0  -0.643   0.8162  -2.2757   -5.1558
 GYT  CAD   C  CH2   0  -0.322   0.7181  -2.0858   -3.7201
 GYT  CAE   C  CH2   0  -0.494   0.7703  -0.6123   -3.3166
 GYT  CAF   C  CH2   0  -0.122   2.0985   0.0318   -3.6699
 GYT  OAG   O  O2    0  -0.483   2.0515   1.4088   -3.3935
 GYT  CAH   C  CH2   0  -0.165   3.2025   2.0800   -3.8408
 GYT  CAI   C  CH2   0  -0.169   3.0649   3.5680   -3.6383
 GYT  OAJ   O  O2    0  -0.467   2.0803   4.0768   -4.4994
 GYT  CAK   C  CH2   0  -0.170   2.0006   5.4781   -4.4952
 GYT  CAL   C  CH2   0  -0.164   0.9830   5.9315   -5.5127
 GYT  OAM   O  O2    0  -0.486  -0.3011   5.5398   -5.1057
 GYT  CAN   C  CH2   0  -0.116  -1.2999   5.7919   -6.0626
 GYT  CAO   C  CH2   0  -0.495  -2.6057   5.2130   -5.5533
 GYT  CAP   C  CH2   0  -0.309  -3.7665   5.3743   -6.5280
 GYT  NAQ   N  NH1   0  -0.659  -3.5421   4.8019   -7.8414
 GYT  CAR   C  C     0   0.771  -3.5140   3.4843   -8.0655
 GYT  OAS   O  O     0  -0.503  -3.6497   2.6150   -7.2317
 GYT  O1    O  O2    0  -0.521  -3.3084   3.2336   -9.3808
 GYT  C1    C  CH1   0   0.282  -3.0909   1.8907   -9.7734
 GYT  O5    O  O2    0  -0.490  -4.2622   1.1626   -9.8197
 GYT  C5    C  CH1   0  -0.040  -5.2409   1.5836  -10.7637
 GYT  C6    C  CH2   0  -0.169  -6.4344   0.6658  -10.5613
 GYT  O6    O  OH1   0  -0.664  -6.9919   0.7916   -9.2769
 GYT  C4    C  CH1   0   0.026  -4.6585   1.5077  -12.1701
 GYT  O4    O  OH1   0  -0.667  -5.6392   1.9569  -13.0676
 GYT  C3    C  CH1   0   0.017  -3.3963   2.3663  -12.2416
 GYT  O3    O  OH1   0  -0.649  -2.8036   2.3323  -13.5147
 GYT  C2    C  CH1   0  -0.223  -2.4127   1.9417  -11.1465
 GYT  N2    N  NH1   0  -0.613  -1.2597   2.8053  -11.1154
 GYT  CAX   C  C     0   0.534  -0.0465   2.4730  -11.5820
 GYT  CAZ   C  CH3   0  -0.772   0.9895   3.5620  -11.5333
 GYT  OAY   O  O     0  -0.512   0.2240   1.3465  -11.9957
 GYT  HBV1  H  HCH3  0   0.271  -0.7828  -4.6444  -11.1932
 GYT  HBV2  H  HCH3  0   0.266  -0.3018  -3.8273  -12.6721
 GYT  HBV3  H  HCH3  0   0.251   0.9000  -4.1582  -11.4158
 GYT  HBT   H  HNH1  0   0.404   1.1907  -2.6182   -9.8457
 GYT  HBS   H  HCH1  0   0.284  -0.4661  -0.2067  -10.0068
 GYT  HBQ   H  HCH1  0   0.247   2.1354  -0.6810   -8.4837
 GYT  HBJ   H  HCH1  0   0.270  -1.5780  -1.4480   -8.2433
 GYT  HBR   H  HOH1  0   0.454   1.6082   0.5148  -10.9816
 GYT  HBO   H  HCH1  0   0.184   0.5680   1.8650   -9.0579
 GYT  HBP   H  HOH1  0   0.450   2.9261   1.9410   -8.7832
 GYT  HBL   H  HCH1  0   0.234   0.9641   0.4413   -6.4006
 GYT  HBM1  H  HCH2  0   0.174  -0.6383   2.8842   -7.2546
 GYT  HBM2  H  HCH2  0   0.271   0.6939   2.8207   -6.1007
 GYT  HBN   H  HOH1  0   0.444  -1.8410   1.6589   -5.7700
 GYT  HAC   H  HNH1  0   0.402   1.7371  -2.2342   -5.5638
 GYT  HAD1  H  HCH2  0   0.257   1.5388  -2.6382   -3.2611
 GYT  HAD2  H  HCH2  0   0.265  -0.2050  -2.5393   -3.3626
 GYT  HAE1  H  HCH2  0   0.245  -0.0380  -0.0656   -3.8099
 GYT  HAE2  H  HCH2  0   0.241   0.5983  -0.5414   -2.2393
 GYT  HAF1  H  HCH2  0   0.204   2.9141  -0.4540   -3.1124
 GYT  HAF2  H  HCH2  0   0.180   2.3217  -0.1216   -4.7360
 GYT  HAH1  H  HCH2  0   0.203   4.0939   1.7403   -3.2941
 GYT  HAH2  H  HCH2  0   0.202   3.3830   1.8738   -4.9059
 GYT  HAI1  H  HCH2  0   0.203   4.0435   4.0231   -3.8483
 GYT  HAI2  H  HCH2  0   0.204   2.8310   3.7915   -2.5873
 GYT  HAK1  H  HCH2  0   0.203   1.7339   5.8602   -3.4989
 GYT  HAK2  H  HCH2  0   0.203   2.9686   5.9282   -4.7581
 GYT  HAL1  H  HCH2  0   0.199   1.2327   5.5056   -6.4955
 GYT  HAL2  H  HCH2  0   0.207   1.0561   7.0243   -5.6101
 GYT  HAN1  H  HCH2  0   0.187  -1.0305   5.3317   -7.0235
 GYT  HAN2  H  HCH2  0   0.199  -1.4046   6.8720   -6.2484
 GYT  HAO1  H  HCH2  0   0.237  -2.8910   5.7126   -4.6234
 GYT  HAO2  H  HCH2  0   0.248  -2.4587   4.1588   -5.3174
 GYT  HAP1  H  HCH2  0   0.258  -4.6669   4.9416   -6.0882
 GYT  HAP2  H  HCH2  0   0.256  -3.9764   6.4313   -6.6895
 GYT  HAQ   H  HNH1  0   0.409  -3.4014   5.4271   -8.6180
 GYT  H1    H  HCH1  0   0.265  -2.4441   1.3905   -9.0489
 GYT  H2    H  HCH1  0   0.293  -2.0657   0.9253  -11.3583
 GYT  H5    H  HCH1  0   0.240  -5.5507   2.6178  -10.5587
 GYT  H6C1  H  HCH2  0   0.202  -6.1315  -0.3682  -10.7782
 GYT  H6C2  H  HCH2  0   0.237  -7.2129   0.9327  -11.2755
 GYT  H4    H  HCH1  0   0.210  -4.3819   0.4586  -12.3748
 GYT  H6    H  HOH1  0   0.448  -6.3154   0.5610   -8.6320
 GYT  HA    H  HOH1  0   0.456  -5.2647   1.9465  -13.9550
 GYT  H3    H  HCH1  0   0.251  -3.6876   3.4109  -12.0819
 GYT  HB    H  HOH1  0   0.448  -2.4986   1.4366  -13.7007
 GYT  HC    H  HNH1  0   0.409  -1.4173   3.7712  -10.8713
 GYT  HAZ1  H  HCH3  0   0.261   1.8754   3.1976  -11.0132
 GYT  HAZ2  H  HCH3  0   0.284   1.2950   3.8128  -12.5493
 GYT  HAZ3  H  HCH3  0   0.258   0.6463   4.4698  -11.0421

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
 GYT  CBV  CBU   single  1.507  0.020  1.507
 GYT  CBU  OBW   double  1.223  0.020  1.223
 GYT  CBU  NBT   single  1.349  0.020  1.349
 GYT  NBT  CBS   single  1.435  0.020  1.435
 GYT  CBS  CBQ   single  1.530  0.020  1.530
 GYT  CBQ  OBR   single  1.405  0.020  1.405
 GYT  CBQ  CBO   single  1.533  0.020  1.533
 GYT  CBO  OBP   single  1.402  0.020  1.402
 GYT  CBO  CBL   single  1.523  0.020  1.523
 GYT  CBL  CBM   single  1.521  0.020  1.521
 GYT  CBM  OBN   single  1.403  0.020  1.403
 GYT  CBL  OBK   single  1.423  0.020  1.423
 GYT  CBS  CBJ   single  1.527  0.020  1.527
 GYT  OBK  CBJ   single  1.386  0.020  1.386
 GYT  CBJ  OBI   single  1.417  0.020  1.417
 GYT  OBI  CAA   single  1.356  0.020  1.356
 GYT  CAA  OAB   double  1.209  0.020  1.209
 GYT  CAA  NAC   single  1.345  0.020  1.345
 GYT  NAC  CAD   single  1.451  0.020  1.451
 GYT  CAD  CAE   single  1.529  0.020  1.529
 GYT  CAE  CAF   single  1.518  0.020  1.518
 GYT  CAF  OAG   single  1.405  0.020  1.405
 GYT  OAG  CAH   single  1.405  0.020  1.405
 GYT  CAH  CAI   single  1.508  0.020  1.508
 GYT  CAI  OAJ   single  1.403  0.020  1.403
 GYT  OAJ  CAK   single  1.404  0.020  1.404
 GYT  CAK  CAL   single  1.509  0.020  1.509
 GYT  CAL  OAM   single  1.403  0.020  1.403
 GYT  OAM  CAN   single  1.406  0.020  1.406
 GYT  CAN  CAO   single  1.517  0.020  1.517
 GYT  CAO  CAP   single  1.524  0.020  1.524
 GYT  CAP  NAQ   single  1.450  0.020  1.450
 GYT  NAQ  CAR   single  1.337  0.020  1.337
 GYT  CAR  OAS   double  1.212  0.020  1.212
 GYT  CAR  O1    single  1.355  0.020  1.355
 GYT  O1   C1    single  1.416  0.020  1.416
 GYT  C1   O5    single  1.380  0.020  1.380
 GYT  O5   C5    single  1.423  0.020  1.423
 GYT  C5   C6    single  1.519  0.020  1.519
 GYT  C6   O6    single  1.406  0.020  1.406
 GYT  C5   C4    single  1.524  0.020  1.524
 GYT  C4   O4    single  1.403  0.020  1.403
 GYT  C4   C3    single  1.528  0.020  1.528
 GYT  C3   O3    single  1.405  0.020  1.405
 GYT  C1   C2    single  1.532  0.020  1.532
 GYT  C3   C2    single  1.532  0.020  1.532
 GYT  C2   N2    single  1.441  0.020  1.441
 GYT  N2   CAX   single  1.342  0.020  1.342
 GYT  CAX  CAZ   single  1.504  0.020  1.504
 GYT  CAX  OAY   double  1.230  0.020  1.230
 GYT  CBV  HBV1  single  0.970  0.020  1.090
 GYT  CBV  HBV2  single  0.970  0.020  1.090
 GYT  CBV  HBV3  single  0.970  0.020  1.090
 GYT  NBT  HBT   single  0.860  0.020  1.020
 GYT  CBS  HBS   single  0.970  0.020  1.090
 GYT  CBQ  HBQ   single  0.970  0.020  1.090
 GYT  CBJ  HBJ   single  0.970  0.020  1.090
 GYT  OBR  HBR   single  0.850  0.020  0.980
 GYT  CBO  HBO   single  0.970  0.020  1.090
 GYT  OBP  HBP   single  0.850  0.020  0.980
 GYT  CBL  HBL   single  0.970  0.020  1.090
 GYT  CBM  HBM1  single  0.970  0.020  1.090
 GYT  CBM  HBM2  single  0.970  0.020  1.090
 GYT  OBN  HBN   single  0.850  0.020  0.980
 GYT  NAC  HAC   single  0.890  0.020  1.040
 GYT  CAD  HAD1  single  0.970  0.020  1.090
 GYT  CAD  HAD2  single  0.970  0.020  1.090
 GYT  CAE  HAE1  single  0.970  0.020  1.090
 GYT  CAE  HAE2  single  0.970  0.020  1.090
 GYT  CAF  HAF1  single  0.970  0.020  1.090
 GYT  CAF  HAF2  single  0.970  0.020  1.090
 GYT  CAH  HAH1  single  0.970  0.020  1.090
 GYT  CAH  HAH2  single  0.970  0.020  1.090
 GYT  CAI  HAI1  single  0.970  0.020  1.090
 GYT  CAI  HAI2  single  0.970  0.020  1.090
 GYT  CAK  HAK1  single  0.970  0.020  1.090
 GYT  CAK  HAK2  single  0.970  0.020  1.090
 GYT  CAL  HAL1  single  0.970  0.020  1.090
 GYT  CAL  HAL2  single  0.970  0.020  1.090
 GYT  CAN  HAN1  single  0.970  0.020  1.090
 GYT  CAN  HAN2  single  0.970  0.020  1.090
 GYT  CAO  HAO1  single  0.970  0.020  1.090
 GYT  CAO  HAO2  single  0.970  0.020  1.090
 GYT  CAP  HAP1  single  0.970  0.020  1.090
 GYT  CAP  HAP2  single  0.970  0.020  1.090
 GYT  NAQ  HAQ   single  0.860  0.020  1.020
 GYT  C1   H1    single  0.970  0.020  1.090
 GYT  C2   H2    single  0.970  0.020  1.090
 GYT  C5   H5    single  0.970  0.020  1.090
 GYT  C6   H6C1  single  0.970  0.020  1.090
 GYT  C6   H6C2  single  0.970  0.020  1.090
 GYT  C4   H4    single  0.970  0.020  1.090
 GYT  O6   H6    single  0.850  0.020  0.980
 GYT  O4   HA    single  0.850  0.020  0.980
 GYT  C3   H3    single  0.970  0.020  1.090
 GYT  O3   HB    single  0.850  0.020  0.980
 GYT  N2   HC    single  0.860  0.020  1.020
 GYT  CAZ  HAZ1  single  0.970  0.020  1.090
 GYT  CAZ  HAZ2  single  0.970  0.020  1.090
 GYT  CAZ  HAZ3  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
 GYT  HBV3  CBV  HBV2  108.75  3.000
 GYT  HBV3  CBV  HBV1  108.23  3.000
 GYT  HBV2  CBV  HBV1  107.41  3.000
 GYT  HBV3  CBV  CBU   113.49  3.000
 GYT  HBV2  CBV  CBU   109.62  3.000
 GYT  HBV1  CBV  CBU   109.15  3.000
 GYT  NBT   CBU  OBW   122.61  3.000
 GYT  NBT   CBU  CBV   115.23  3.000
 GYT  OBW   CBU  CBV   122.16  3.000
 GYT  HBT   NBT  CBS   118.60  3.000
 GYT  HBT   NBT  CBU   118.95  3.000
 GYT  CBS   NBT  CBU   122.40  3.000
 GYT  HBS   CBS  CBJ   105.75  3.000
 GYT  HBS   CBS  CBQ   108.27  3.000
 GYT  CBJ   CBS  CBQ   110.16  3.000
 GYT  HBS   CBS  NBT   107.22  3.000
 GYT  CBJ   CBS  NBT   112.81  3.000
 GYT  CBQ   CBS  NBT   112.28  3.000
 GYT  HBQ   CBQ  CBO   107.88  3.000
 GYT  HBQ   CBQ  OBR   105.87  3.000
 GYT  CBO   CBQ  OBR   111.32  3.000
 GYT  HBQ   CBQ  CBS   109.77  3.000
 GYT  CBO   CBQ  CBS   109.17  3.000
 GYT  OBR   CBQ  CBS   112.67  3.000
 GYT  HBR   OBR  CBQ   109.25  3.000
 GYT  HBO   CBO  CBL   107.10  3.000
 GYT  HBO   CBO  OBP   110.83  3.000
 GYT  CBL   CBO  OBP   108.18  3.000
 GYT  HBO   CBO  CBQ   108.00  3.000
 GYT  CBL   CBO  CBQ   111.18  3.000
 GYT  OBP   CBO  CBQ   111.47  3.000
 GYT  HBP   OBP  CBO   107.83  3.000
 GYT  HBL   CBL  OBK   110.59  3.000
 GYT  HBL   CBL  CBM   108.24  3.000
 GYT  OBK   CBL  CBM   106.18  3.000
 GYT  HBL   CBL  CBO   109.04  3.000
 GYT  OBK   CBL  CBO   109.80  3.000
 GYT  CBM   CBL  CBO   112.97  3.000
 GYT  HBM2  CBM  HBM1  107.42  3.000
 GYT  HBM2  CBM  OBN   107.54  3.000
 GYT  HBM1  CBM  OBN   111.69  3.000
 GYT  HBM2  CBM  CBL   109.15  3.000
 GYT  HBM1  CBM  CBL   109.05  3.000
 GYT  OBN   CBM  CBL   111.85  3.000
 GYT  HBN   OBN  CBM   107.91  3.000
 GYT  CBJ   OBK  CBL   116.47  3.000
 GYT  HBJ   CBJ  OBI   110.84  3.000
 GYT  HBJ   CBJ  OBK   106.63  3.000
 GYT  OBI   CBJ  OBK   111.47  3.000
 GYT  HBJ   CBJ  CBS   110.94  3.000
 GYT  OBI   CBJ  CBS   106.86  3.000
 GYT  OBK   CBJ  CBS   110.16  3.000
 GYT  CAA   OBI  CBJ   116.61  3.000
 GYT  NAC   CAA  OAB   125.93  3.000
 GYT  NAC   CAA  OBI   110.39  3.000
 GYT  OAB   CAA  OBI   123.68  3.000
 GYT  HAC   NAC  CAD   117.18  3.000
 GYT  HAC   NAC  CAA   117.26  3.000
 GYT  CAD   NAC  CAA   121.18  3.000
 GYT  HAD2  CAD  HAD1  106.79  3.000
 GYT  HAD2  CAD  CAE   110.10  3.000
 GYT  HAD1  CAD  CAE   110.57  3.000
 GYT  HAD2  CAD  NAC   109.12  3.000
 GYT  HAD1  CAD  NAC   107.41  3.000
 GYT  CAE   CAD  NAC   112.64  3.000
 GYT  HAE2  CAE  HAE1  107.21  3.000
 GYT  HAE2  CAE  CAF   109.85  3.000
 GYT  HAE1  CAE  CAF   109.25  3.000
 GYT  HAE2  CAE  CAD   108.50  3.000
 GYT  HAE1  CAE  CAD   109.73  3.000
 GYT  CAF   CAE  CAD   112.18  3.000
 GYT  HAF2  CAF  HAF1  106.20  3.000
 GYT  HAF2  CAF  OAG   109.51  3.000
 GYT  HAF1  CAF  OAG   110.95  3.000
 GYT  HAF2  CAF  CAE   110.12  3.000
 GYT  HAF1  CAF  CAE   110.07  3.000
 GYT  OAG   CAF  CAE   109.93  3.000
 GYT  CAH   OAG  CAF   112.21  3.000
 GYT  HAH2  CAH  HAH1  106.89  3.000
 GYT  HAH2  CAH  CAI   109.27  3.000
 GYT  HAH1  CAH  CAI   108.18  3.000
 GYT  HAH2  CAH  OAG   110.68  3.000
 GYT  HAH1  CAH  OAG   110.99  3.000
 GYT  CAI   CAH  OAG   110.72  3.000
 GYT  HAI2  CAI  HAI1  106.72  3.000
 GYT  HAI2  CAI  OAJ   111.32  3.000
 GYT  HAI1  CAI  OAJ   110.93  3.000
 GYT  HAI2  CAI  CAH   110.38  3.000
 GYT  HAI1  CAI  CAH   107.55  3.000
 GYT  OAJ   CAI  CAH   109.84  3.000
 GYT  CAK   OAJ  CAI   113.57  3.000
 GYT  HAK2  CAK  HAK1  106.73  3.000
 GYT  HAK2  CAK  CAL   108.03  3.000
 GYT  HAK1  CAK  CAL   110.06  3.000
 GYT  HAK2  CAK  OAJ   110.98  3.000
 GYT  HAK1  CAK  OAJ   111.31  3.000
 GYT  CAL   CAK  OAJ   109.65  3.000
 GYT  HAL2  CAL  HAL1  106.89  3.000
 GYT  HAL2  CAL  OAM   111.35  3.000
 GYT  HAL1  CAL  OAM   111.03  3.000
 GYT  HAL2  CAL  CAK   108.27  3.000
 GYT  HAL1  CAL  CAK   109.46  3.000
 GYT  OAM   CAL  CAK   109.74  3.000
 GYT  CAN   OAM  CAL   113.75  3.000
 GYT  HAN2  CAN  HAN1  106.65  3.000
 GYT  HAN2  CAN  CAO   110.44  3.000
 GYT  HAN1  CAN  CAO   110.18  3.000
 GYT  HAN2  CAN  OAM   111.00  3.000
 GYT  HAN1  CAN  OAM   110.24  3.000
 GYT  CAO   CAN  OAM   108.34  3.000
 GYT  HAO2  CAO  HAO1  107.04  3.000
 GYT  HAO2  CAO  CAP   110.09  3.000
 GYT  HAO1  CAO  CAP   107.26  3.000
 GYT  HAO2  CAO  CAN   109.01  3.000
 GYT  HAO1  CAO  CAN   109.62  3.000
 GYT  CAP   CAO  CAN   113.61  3.000
 GYT  HAP2  CAP  HAP1  106.58  3.000
 GYT  HAP2  CAP  NAQ   106.17  3.000
 GYT  HAP1  CAP  NAQ   109.64  3.000
 GYT  HAP2  CAP  CAO   110.13  3.000
 GYT  HAP1  CAP  CAO   109.18  3.000
 GYT  NAQ   CAP  CAO   114.80  3.000
 GYT  HAQ   NAQ  CAR   118.66  3.000
 GYT  HAQ   NAQ  CAP   118.37  3.000
 GYT  CAR   NAQ  CAP   122.97  3.000
 GYT  O1    CAR  OAS   123.51  3.000
 GYT  O1    CAR  NAQ   110.39  3.000
 GYT  OAS   CAR  NAQ   126.10  3.000
 GYT  C1    O1   CAR   117.91  3.000
 GYT  H1    C1   C2    110.33  3.000
 GYT  H1    C1   O5    106.45  3.000
 GYT  C2    C1   O5    111.30  3.000
 GYT  H1    C1   O1    109.95  3.000
 GYT  C2    C1   O1    106.55  3.000
 GYT  O5    C1   O1    112.29  3.000
 GYT  C5    O5   C1    116.73  3.000
 GYT  H5    C5   C4    109.07  3.000
 GYT  H5    C5   C6    108.80  3.000
 GYT  C4    C5   C6    113.15  3.000
 GYT  H5    C5   O5    110.39  3.000
 GYT  C4    C5   O5    109.54  3.000
 GYT  C6    C5   O5    105.85  3.000
 GYT  H6C2  C6   H6C1  107.34  3.000
 GYT  H6C2  C6   O6    107.08  3.000
 GYT  H6C1  C6   O6    111.95  3.000
 GYT  H6C2  C6   C5    109.02  3.000
 GYT  H6C1  C6   C5    109.00  3.000
 GYT  O6    C6   C5    112.29  3.000
 GYT  H6    O6   C6    108.18  3.000
 GYT  H4    C4   C3    108.56  3.000
 GYT  H4    C4   O4    111.14  3.000
 GYT  C3    C4   O4    111.56  3.000
 GYT  H4    C4   C5    108.31  3.000
 GYT  C3    C4   C5    109.32  3.000
 GYT  O4    C4   C5    107.89  3.000
 GYT  HA    O4   C4    108.31  3.000
 GYT  H3    C3   C2    109.30  3.000
 GYT  H3    C3   O3    105.50  3.000
 GYT  C2    C3   O3    111.73  3.000
 GYT  H3    C3   C4    108.01  3.000
 GYT  C2    C3   C4    109.94  3.000
 GYT  O3    C3   C4    112.17  3.000
 GYT  HB    O3   C3    109.32  3.000
 GYT  H2    C2   N2    107.88  3.000
 GYT  H2    C2   C3    108.82  3.000
 GYT  N2    C2   C3    111.29  3.000
 GYT  H2    C2   C1    106.42  3.000
 GYT  N2    C2   C1    110.78  3.000
 GYT  C3    C2   C1    111.45  3.000
 GYT  HC    N2   CAX   117.55  3.000
 GYT  HC    N2   C2    117.01  3.000
 GYT  CAX   N2   C2    124.59  3.000
 GYT  OAY   CAX  CAZ   121.50  3.000
 GYT  OAY   CAX  N2    122.86  3.000
 GYT  CAZ   CAX  N2    115.62  3.000
 GYT  HAZ3  CAZ  HAZ2  108.50  3.000
 GYT  HAZ3  CAZ  HAZ1  108.66  3.000
 GYT  HAZ2  CAZ  HAZ1  107.08  3.000
 GYT  HAZ3  CAZ  CAX   113.68  3.000
 GYT  HAZ2  CAZ  CAX   109.24  3.000
 GYT  HAZ1  CAZ  CAX   109.47  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
 GYT  CONST_01  CBS   NBT  CBU  CBV   180.00   0.0  0
 GYT  CONST_02  CBS   NBT  CBU  OBW     0.00   0.0  0
 GYT  CONST_03  CAZ   CAX  N2   C2    180.00   0.0  0
 GYT  CONST_04  OAY   CAX  N2   C2      0.00   0.0  0
 GYT  CONST_05  HBT   NBT  CBU  CBV     0.00   0.0  0
 GYT  CONST_06  HC    N2   CAX  CAZ     0.00   0.0  0
 GYT  Var_01    OAB   CAA  OBI  CBJ    29.04  30.0  3
 GYT  Var_02    CAD   NAC  CAA  OBI   160.58  30.0  2
 GYT  Var_03    CAE   CAD  NAC  CAA   -75.65  30.0  3
 GYT  Var_04    CAF   CAE  CAD  NAC   -63.67  30.0  3
 GYT  Var_05    OAG   CAF  CAE  CAD   174.57  30.0  3
 GYT  Var_06    CAI   CAH  OAG  CAF   174.99  30.0  3
 GYT  Var_07    OAJ   CAI  CAH  OAG   -68.24  30.0  3
 GYT  Var_08    CAL   CAK  OAJ  CAI   176.30  30.0  3
 GYT  Var_09    OAM   CAL  CAK  OAJ    67.48  30.0  3
 GYT  Var_10    CAO   CAN  OAM  CAL   174.99  30.0  3
 GYT  Var_11    CAP   CAO  CAN  OAM  -177.83  30.0  3
 GYT  Var_12    NAQ   CAP  CAO  CAN    56.85  30.0  3
 GYT  Var_13    CAR   NAQ  CAP  CAO    71.52  30.0  3
 GYT  Var_14    OAS   CAR  NAQ  CAP    -0.98  30.0  2
 GYT  Var_15    HBV1  CBV  CBU  OBW   -72.01  30.0  3
 GYT  Var_16    HAZ1  CAZ  CAX  N2    126.67  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
 GYT  chir_01  CBS  NBT  CBQ  CBJ  positiv
 GYT  chir_02  CBQ  OBR  CBS  CBO  positiv
 GYT  chir_03  CBO  OBP  CBQ  CBL  negativ
 GYT  chir_04  CBL  OBK  CBO  CBM  negativ
 GYT  chir_05  CBJ  OBK  OBI  CBS  positiv
 GYT  chir_06  C1   O1   O5   C2   negativ
 GYT  chir_07  C5   O5   C4   C6   negativ
 GYT  chir_08  C4   O4   C5   C3   positiv
 GYT  chir_09  C3   O3   C4   C2   negativ
 GYT  chir_10  C2   N2   C3   C1   positiv

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
 GYT  plan-1  CBV  0.020
 GYT  plan-1  CBU  0.020
 GYT  plan-1  OBW  0.020
 GYT  plan-1  NBT  0.020
 GYT  plan-1  CBS  0.020
 GYT  plan-1  HBT  0.020
 GYT  plan-2  C2   0.020
 GYT  plan-2  N2   0.020
 GYT  plan-2  CAX  0.020
 GYT  plan-2  CAZ  0.020
 GYT  plan-2  OAY  0.020
 GYT  plan-2  HC   0.020
 GYT  plan-3  OBI  0.020
 GYT  plan-3  CAA  0.020
 GYT  plan-3  OAB  0.020
 GYT  plan-3  NAC  0.020
 GYT  plan-4  NAQ  0.020
 GYT  plan-4  CAR  0.020
 GYT  plan-4  OAS  0.020
 GYT  plan-4  O1   0.020

