# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 23:20:00 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4cccnc4)C(C)(C)C
#
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
 1T8  1T8  'methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate'  ligand  107  53  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1T8
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
 1T8  CAR   C  C1    0  -0.268  -5.9772  -2.5322  -1.1393
 1T8  CAT   C  C1    0  -0.271  -4.7799  -2.6091  -0.4485
 1T8  CBS   C  C     0   0.102  -3.6292  -1.9828  -0.9253
 1T8  CBF   C  CH2   0  -0.527  -2.3675  -1.9753  -0.1075
 1T8  CAU   C  C1    0  -0.341  -3.7165  -1.3114  -2.1429
 1T8  CAS   C  C1    0  -0.295  -4.9223  -1.2216  -2.8279
 1T8  CBQ   C  C     0   0.102  -6.0757  -1.8184  -2.3313
 1T8  CBB   C  CH2   0  -0.556  -7.3834  -1.7148  -3.0830
 1T8  CAM   C  C1    0  -0.213  -8.6019  -1.6261  -2.1996
 1T8  CAL   C  C1    0  -0.260  -8.8524  -0.6531  -1.3278
 1T8  CAZ   C  CH2   0  -0.317  -7.9670   0.5319  -1.0972
 1T8  NBH   N  NH1   0  -0.625  -7.2404   0.3902   0.1543
 1T8  C     C  C     0   0.573  -6.3013   1.2639   0.5247
 1T8  O     O  O     0  -0.502  -6.0554   2.2861  -0.1036
 1T8  CA    C  CH1   0  -0.172  -5.5018   0.9062   1.7771
 1T8  CB    C  CH1   0  -0.230  -5.5629   2.0300   2.8182
 1T8  CG1   C  CH3   0  -0.669  -7.0082   2.3062   3.2226
 1T8  CG2   C  CH3   0  -0.663  -4.7184   1.6858   4.0388
 1T8  N     N  NH1   0  -0.628  -4.1586   0.6321   1.3198
 1T8  CBP   C  C     0   0.552  -3.4886  -0.5027   1.5616
 1T8  OAJ   O  O     0  -0.493  -3.8594  -1.3638   2.3467
 1T8  CCA   C  CT    0   0.112  -2.2017  -0.6913   0.7400
 1T8  OAK   O  OH1   0  -0.657  -1.9506   0.4277  -0.0819
 1T8  CBD   C  CH2   0  -0.426  -1.0056  -0.8509   1.6761
 1T8  CBA   C  CH2   0  -0.485  -0.7031   0.3743   2.5304
 1T8  CBC   C  CH2   0  -0.280   0.5670   0.2178   3.3507
 1T8  NBY   N  NT    0  -0.266   1.7409  -0.0481   2.5333
 1T8  NBK   N  NH1   0  -0.518   2.0013   0.9732   1.6436
 1T8  CBO   C  C     0   0.617   2.1771   0.7253   0.3289
 1T8  OAI   O  O     0  -0.465   1.9559  -0.3434  -0.2064
 1T8  CBX   C  CH1   0  -0.172   2.7237   1.9080  -0.4715
 1T8  CBZ   C  CT    0  -0.078   1.6389   2.6695  -1.2783
 1T8  CAD   C  CH3   0  -0.677   0.6181   3.2637  -0.3073
 1T8  CAE   C  CH3   0  -0.645   2.3255   3.8090  -2.0336
 1T8  CAF   C  CH3   0  -0.659   0.9153   1.7622  -2.2735
 1T8  NBI   N  NH1   0  -0.654   3.7817   1.3843  -1.3028
 1T8  CBM   C  C     0   0.767   5.0458   1.8477  -1.2545
 1T8  OAG   O  O     0  -0.520   5.4194   2.8199  -0.6307
 1T8  OBL   O  O2    0  -0.476   5.8500   1.1016  -2.0172
 1T8  CAA   C  CH3   0  -0.417   7.2127   1.4985  -2.0889
 1T8  CBE   C  CH2   0  -0.346   2.9305  -0.3481   3.3257
 1T8  CBR   C  CR6   0   0.074   4.0929  -0.6627   2.4283
 1T8  CAW   C  CR16  0  -0.285   5.1463   0.2300   2.2788
 1T8  CAY   C  CR16  0  -0.298   6.1782  -0.0258   1.3870
 1T8  CAV   C  CR16  0  -0.231   4.0942  -1.8256   1.6635
 1T8  CAX   C  CR16  0  -0.304   5.1206  -2.0865   0.7745
 1T8  CBU   C  CR6   0   0.086   6.1769  -1.1865   0.6171
 1T8  CBT   C  CR6   0  -0.009   7.2561  -1.4575  -0.3467
 1T8  CAQ   C  CR16  0  -0.191   7.0002  -2.0202  -1.5948
 1T8  CAO   C  CR16  0  -0.313   8.0499  -2.2393  -2.4698
 1T8  CAN   C  CR16  0  -0.078   9.3301  -1.8800  -2.0743
 1T8  NBG   N  N     0  -0.396   9.5959  -1.3464  -0.8876
 1T8  CAP   C  CR16  0  -0.107   8.5844  -1.1481  -0.0539
 1T8  HAR   H  H     0   0.246  -6.8521  -3.0228  -0.7299
 1T8  HAT   H  H     0   0.246  -4.7401  -3.1610   0.4818
 1T8  HBF1  H  HCH2  0   0.260  -2.3492  -2.8401   0.5566
 1T8  HBF2  H  HCH2  0   0.266  -1.4871  -2.0499  -0.7520
 1T8  HAU   H  H     0   0.250  -2.8323  -0.8599  -2.5818
 1T8  HAS   H  H     0   0.248  -4.9597  -0.6737  -3.7625
 1T8  HBB1  H  HCH2  0   0.264  -7.3393  -0.8482  -3.7484
 1T8  HBB2  H  HCH2  0   0.271  -7.4871  -2.5822  -3.7395
 1T8  HAM   H  H     0   0.253  -9.3231  -2.4313  -2.2817
 1T8  HAL   H  H     0   0.256  -9.7569  -0.7043  -0.7306
 1T8  HAZ1  H  HCH2  0   0.250  -7.2567   0.6551  -1.9177
 1T8  HAZ2  H  HCH2  0   0.258  -8.5742   1.4403  -1.0620
 1T8  HBH   H  HNH1  0   0.405  -7.3322  -0.4741   0.6627
 1T8  HA    H  HCH1  0   0.262  -5.8841  -0.0121   2.2297
 1T8  HB    H  HCH1  0   0.228  -5.1543   2.9357   2.3580
 1T8  H     H  HNH1  0   0.393  -3.7218   1.3100   0.7143
 1T8  HG11  H  HCH3  0   0.222  -7.4816   1.4120   3.6344
 1T8  HG12  H  HCH3  0   0.238  -7.0488   3.0818   3.9880
 1T8  HG13  H  HCH3  0   0.235  -7.6168   2.6506   2.3854
 1T8  HG21  H  HCH3  0   0.236  -3.6723   1.5229   3.7790
 1T8  HG22  H  HCH3  0   0.234  -4.7529   2.4994   4.7641
 1T8  HG23  H  HCH3  0   0.218  -5.0862   0.7838   4.5325
 1T8  HAK   H  HOH1  0   0.451  -2.4721   0.3693  -0.8906
 1T8  HBD1  H  HCH2  0   0.227  -1.1874  -1.7092   2.3276
 1T8  HBD2  H  HCH2  0   0.267  -0.1341  -1.0973   1.0680
 1T8  HBA1  H  HCH2  0   0.248  -0.6324   1.2696   1.9104
 1T8  HBA2  H  HCH2  0   0.240  -1.5171   0.5540   3.2396
 1T8  HBC1  H  HCH2  0   0.217   0.7073   1.1079   3.9844
 1T8  HBC2  H  HCH2  0   0.237   0.4622  -0.6324   4.0298
 1T8  HBK   H  HNH1  0   0.383   2.2866   1.8722   2.0174
 1T8  HBE1  H  HCH2  0   0.224   3.1880   0.4831   4.0004
 1T8  HBE2  H  HCH2  0   0.258   2.6887  -1.2056   3.9581
 1T8  HBX   H  HCH1  0   0.267   3.1824   2.6295   0.2082
 1T8  HBI   H  HNH1  0   0.393   3.6129   0.5017  -1.7602
 1T8  HAD1  H  HCH3  0   0.223   1.0960   3.9021   0.4400
 1T8  HAD2  H  HCH3  0   0.234  -0.1002   3.8804  -0.8509
 1T8  HAD3  H  HCH3  0   0.255   0.0492   2.4935   0.2141
 1T8  HAE1  H  HCH3  0   0.230   3.0203   3.4351  -2.7859
 1T8  HAE2  H  HCH3  0   0.230   1.5806   4.4181  -2.5487
 1T8  HAE3  H  HCH3  0   0.225   2.8794   4.4626  -1.3572
 1T8  HAF1  H  HCH3  0   0.242   0.2952   1.0208  -1.7703
 1T8  HAF2  H  HCH3  0   0.224   0.2589   2.3628  -2.9068
 1T8  HAF3  H  HCH3  0   0.220   1.6109   1.2397  -2.9325
 1T8  HAA1  H  HCH3  0   0.229   7.6840   1.5153  -1.1065
 1T8  HAA2  H  HCH3  0   0.244   7.7081   0.7542  -2.7068
 1T8  HAA3  H  HCH3  0   0.240   7.3219   2.4795  -2.5529
 1T8  HAW   H  HCR6  0   0.250   5.1578   1.1476   2.8549
 1T8  HAV   H  HCR6  0   0.244   3.2774  -2.5296   1.7594
 1T8  HAY   H  HCR6  0   0.251   6.9718   0.7020   1.2726
 1T8  HAX   H  HCR6  0   0.249   5.1052  -3.0053   0.2005
 1T8  HAQ   H  HCR6  0   0.267   5.9872  -2.2653  -1.8871
 1T8  HAP   H  HCR6  0   0.259   8.8387  -0.7287   0.9145
 1T8  HAO   H  HCR6  0   0.272   7.8802  -2.6686  -3.4477
 1T8  HAN   H  HCR6  0   0.265  10.1723  -2.0304  -2.7402

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
 1T8  CAR  CAT   aromatic  1.384  0.020  1.384
 1T8  CAR  CBQ   aromatic  1.393  0.020  1.393
 1T8  CAT  CBS   aromatic  1.394  0.020  1.394
 1T8  CBS  CBF   single    1.504  0.020  1.504
 1T8  CBS  CAU   aromatic  1.393  0.020  1.393
 1T8  CBF  CCA   single    1.547  0.020  1.547
 1T8  CAU  CAS   aromatic  1.390  0.020  1.390
 1T8  CAS  CBQ   aromatic  1.390  0.020  1.390
 1T8  CBQ  CBB   single    1.512  0.020  1.512
 1T8  CBB  CAM   single    1.508  0.020  1.508
 1T8  CAM  CAL   double    1.330  0.020  1.330
 1T8  CAL  CAZ   single    1.497  0.020  1.497
 1T8  CAZ  NBH   single    1.454  0.020  1.454
 1T8  NBH  C     single    1.335  0.020  1.335
 1T8  C    O     double    1.225  0.020  1.225
 1T8  C    CA    single    1.528  0.020  1.528
 1T8  CA   CB    single    1.533  0.020  1.533
 1T8  CA   N     single    1.445  0.020  1.445
 1T8  CB   CG1   single    1.526  0.020  1.526
 1T8  CB   CG2   single    1.524  0.020  1.524
 1T8  N    CBP   single    1.340  0.020  1.340
 1T8  CBP  OAJ   double    1.223  0.020  1.223
 1T8  CBP  CCA   single    1.538  0.020  1.538
 1T8  CCA  OAK   single    1.411  0.020  1.411
 1T8  CCA  CBD   single    1.527  0.020  1.527
 1T8  CBD  CBA   single    1.524  0.020  1.524
 1T8  CBA  CBC   single    1.520  0.020  1.520
 1T8  CBC  NBY   single    1.455  0.020  1.455
 1T8  NBY  NBK   single    1.379  0.020  1.379
 1T8  NBY  CBE   single    1.461  0.020  1.461
 1T8  NBK  CBO   single    1.349  0.020  1.349
 1T8  CBO  OAI   double    1.216  0.020  1.216
 1T8  CBO  CBX   single    1.529  0.020  1.529
 1T8  CBX  CBZ   single    1.552  0.020  1.552
 1T8  CBX  NBI   single    1.444  0.020  1.444
 1T8  CBZ  CAD   single    1.529  0.020  1.529
 1T8  CBZ  CAE   single    1.530  0.020  1.530
 1T8  CBZ  CAF   single    1.529  0.020  1.529
 1T8  NBI  CBM   single    1.347  0.020  1.347
 1T8  CBM  OAG   double    1.214  0.020  1.214
 1T8  CBM  OBL   single    1.336  0.020  1.336
 1T8  OBL  CAA   single    1.421  0.020  1.421
 1T8  CBE  CBR   single    1.502  0.020  1.502
 1T8  CBR  CAW   aromatic  1.389  0.020  1.389
 1T8  CBR  CAV   aromatic  1.392  0.020  1.392
 1T8  CAW  CAY   aromatic  1.388  0.020  1.388
 1T8  CAY  CBU   aromatic  1.393  0.020  1.393
 1T8  CAV  CAX   aromatic  1.383  0.020  1.383
 1T8  CAX  CBU   aromatic  1.397  0.020  1.397
 1T8  CBU  CBT   single    1.472  0.020  1.472
 1T8  CBT  CAQ   aromatic  1.393  0.020  1.393
 1T8  CBT  CAP   aromatic  1.395  0.020  1.395
 1T8  CAQ  CAO   aromatic  1.384  0.020  1.384
 1T8  CAO  CAN   aromatic  1.387  0.020  1.387
 1T8  CAN  NBG   aromatic  1.328  0.020  1.328
 1T8  NBG  CAP   aromatic  1.326  0.020  1.326
 1T8  CAR  HAR   single    0.930  0.020  1.080
 1T8  CAT  HAT   single    0.930  0.020  1.080
 1T8  CBF  HBF1  single    0.970  0.020  1.090
 1T8  CBF  HBF2  single    0.970  0.020  1.090
 1T8  CAU  HAU   single    0.930  0.020  1.080
 1T8  CAS  HAS   single    0.930  0.020  1.080
 1T8  CBB  HBB1  single    0.970  0.020  1.090
 1T8  CBB  HBB2  single    0.970  0.020  1.090
 1T8  CAM  HAM   single    0.930  0.020  1.080
 1T8  CAL  HAL   single    0.930  0.020  1.080
 1T8  CAZ  HAZ1  single    0.970  0.020  1.090
 1T8  CAZ  HAZ2  single    0.970  0.020  1.090
 1T8  NBH  HBH   single    0.860  0.020  1.020
 1T8  CA   HA    single    0.970  0.020  1.090
 1T8  CB   HB    single    0.970  0.020  1.090
 1T8  N    H     single    0.860  0.020  1.020
 1T8  CG1  HG11  single    0.970  0.020  1.090
 1T8  CG1  HG12  single    0.970  0.020  1.090
 1T8  CG1  HG13  single    0.970  0.020  1.090
 1T8  CG2  HG21  single    0.970  0.020  1.090
 1T8  CG2  HG22  single    0.970  0.020  1.090
 1T8  CG2  HG23  single    0.970  0.020  1.090
 1T8  OAK  HAK   single    0.850  0.020  0.980
 1T8  CBD  HBD1  single    0.970  0.020  1.090
 1T8  CBD  HBD2  single    0.970  0.020  1.090
 1T8  CBA  HBA1  single    0.970  0.020  1.090
 1T8  CBA  HBA2  single    0.970  0.020  1.090
 1T8  CBC  HBC1  single    0.970  0.020  1.090
 1T8  CBC  HBC2  single    0.970  0.020  1.090
 1T8  NBK  HBK   single    0.860  0.020  1.020
 1T8  CBE  HBE1  single    0.970  0.020  1.090
 1T8  CBE  HBE2  single    0.970  0.020  1.090
 1T8  CBX  HBX   single    0.970  0.020  1.090
 1T8  NBI  HBI   single    0.860  0.020  1.020
 1T8  CAD  HAD1  single    0.970  0.020  1.090
 1T8  CAD  HAD2  single    0.970  0.020  1.090
 1T8  CAD  HAD3  single    0.970  0.020  1.090
 1T8  CAE  HAE1  single    0.970  0.020  1.090
 1T8  CAE  HAE2  single    0.970  0.020  1.090
 1T8  CAE  HAE3  single    0.970  0.020  1.090
 1T8  CAF  HAF1  single    0.970  0.020  1.090
 1T8  CAF  HAF2  single    0.970  0.020  1.090
 1T8  CAF  HAF3  single    0.970  0.020  1.090
 1T8  CAA  HAA1  single    0.970  0.020  1.090
 1T8  CAA  HAA2  single    0.970  0.020  1.090
 1T8  CAA  HAA3  single    0.970  0.020  1.090
 1T8  CAW  HAW   single    0.930  0.020  1.080
 1T8  CAV  HAV   single    0.930  0.020  1.080
 1T8  CAY  HAY   single    0.930  0.020  1.080
 1T8  CAX  HAX   single    0.930  0.020  1.080
 1T8  CAQ  HAQ   single    0.930  0.020  1.080
 1T8  CAP  HAP   single    0.930  0.020  1.080
 1T8  CAO  HAO   single    0.930  0.020  1.080
 1T8  CAN  HAN   single    0.930  0.020  1.080

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
 1T8  HAR   CAR  CBQ   119.90  3.000
 1T8  HAR   CAR  CAT   118.99  3.000
 1T8  CBQ   CAR  CAT   121.11  3.000
 1T8  HAT   CAT  CBS   119.51  3.000
 1T8  HAT   CAT  CAR   119.27  3.000
 1T8  CBS   CAT  CAR   121.21  3.000
 1T8  CAU   CBS  CBF   121.70  3.000
 1T8  CAU   CBS  CAT   117.62  3.000
 1T8  CBF   CBS  CAT   120.59  3.000
 1T8  HBF2  CBF  HBF1  106.93  3.000
 1T8  HBF2  CBF  CCA   107.05  3.000
 1T8  HBF1  CBF  CCA   108.83  3.000
 1T8  HBF2  CBF  CBS   110.77  3.000
 1T8  HBF1  CBF  CBS   109.96  3.000
 1T8  CCA   CBF  CBS   113.08  3.000
 1T8  HAU   CAU  CAS   118.73  3.000
 1T8  HAU   CAU  CBS   120.18  3.000
 1T8  CAS   CAU  CBS   121.08  3.000
 1T8  HAS   CAS  CBQ   119.75  3.000
 1T8  HAS   CAS  CAU   119.18  3.000
 1T8  CBQ   CAS  CAU   121.07  3.000
 1T8  CBB   CBQ  CAS   120.70  3.000
 1T8  CBB   CBQ  CAR   121.45  3.000
 1T8  CAS   CBQ  CAR   117.84  3.000
 1T8  HBB2  CBB  HBB1  105.51  3.000
 1T8  HBB2  CBB  CAM   108.78  3.000
 1T8  HBB1  CBB  CAM   110.03  3.000
 1T8  HBB2  CBB  CBQ   109.05  3.000
 1T8  HBB1  CBB  CBQ   108.78  3.000
 1T8  CAM   CBB  CBQ   114.32  3.000
 1T8  HAM   CAM  CAL   117.88  3.000
 1T8  HAM   CAM  CBB   116.72  3.000
 1T8  CAL   CAM  CBB   125.40  3.000
 1T8  HAL   CAL  CAZ   116.46  3.000
 1T8  HAL   CAL  CAM   118.90  3.000
 1T8  CAZ   CAL  CAM   124.65  3.000
 1T8  HAZ2  CAZ  HAZ1  106.96  3.000
 1T8  HAZ2  CAZ  NBH   109.32  3.000
 1T8  HAZ1  CAZ  NBH   109.43  3.000
 1T8  HAZ2  CAZ  CAL   109.52  3.000
 1T8  HAZ1  CAZ  CAL   110.99  3.000
 1T8  NBH   CAZ  CAL   110.55  3.000
 1T8  HBH   NBH  C     119.06  3.000
 1T8  HBH   NBH  CAZ   118.21  3.000
 1T8  C     NBH  CAZ   121.77  3.000
 1T8  CA    C    O     120.71  3.000
 1T8  CA    C    NBH   116.24  3.000
 1T8  O     C    NBH   123.03  3.000
 1T8  HA    CA   N     107.27  3.000
 1T8  HA    CA   CB    108.71  3.000
 1T8  N     CA   CB    113.01  3.000
 1T8  HA    CA   C     110.68  3.000
 1T8  N     CA   C     105.75  3.000
 1T8  CB    CA   C     111.35  3.000
 1T8  HB    CB   CG2   108.46  3.000
 1T8  HB    CB   CG1   108.37  3.000
 1T8  CG2   CB   CG1   110.70  3.000
 1T8  HB    CB   CA    107.82  3.000
 1T8  CG2   CB   CA    110.88  3.000
 1T8  CG1   CB   CA    110.51  3.000
 1T8  HG13  CG1  HG12  107.06  3.000
 1T8  HG13  CG1  HG11  107.82  3.000
 1T8  HG12  CG1  HG11  107.55  3.000
 1T8  HG13  CG1  CB    112.46  3.000
 1T8  HG12  CG1  CB    110.49  3.000
 1T8  HG11  CG1  CB    111.24  3.000
 1T8  HG23  CG2  HG22  107.75  3.000
 1T8  HG23  CG2  HG21  107.91  3.000
 1T8  HG22  CG2  HG21  107.49  3.000
 1T8  HG23  CG2  CB    111.22  3.000
 1T8  HG22  CG2  CB    110.29  3.000
 1T8  HG21  CG2  CB    112.00  3.000
 1T8  H     N    CBP   117.46  3.000
 1T8  H     N    CA    117.72  3.000
 1T8  CBP   N    CA    124.64  3.000
 1T8  CCA   CBP  OAJ   120.67  3.000
 1T8  CCA   CBP  N     115.20  3.000
 1T8  OAJ   CBP  N     124.10  3.000
 1T8  CBD   CCA  OAK   107.49  3.000
 1T8  CBD   CCA  CBP   109.92  3.000
 1T8  OAK   CCA  CBP   111.26  3.000
 1T8  CBD   CCA  CBF   109.45  3.000
 1T8  OAK   CCA  CBF   110.98  3.000
 1T8  CBP   CCA  CBF   107.73  3.000
 1T8  HAK   OAK  CCA   110.14  3.000
 1T8  HBD2  CBD  HBD1  106.73  3.000
 1T8  HBD2  CBD  CBA   109.61  3.000
 1T8  HBD1  CBD  CBA   109.29  3.000
 1T8  HBD2  CBD  CCA   107.92  3.000
 1T8  HBD1  CBD  CCA   108.49  3.000
 1T8  CBA   CBD  CCA   114.52  3.000
 1T8  HBA2  CBA  HBA1  106.36  3.000
 1T8  HBA2  CBA  CBC   106.77  3.000
 1T8  HBA1  CBA  CBC   109.69  3.000
 1T8  HBA2  CBA  CBD   110.34  3.000
 1T8  HBA1  CBA  CBD   110.73  3.000
 1T8  CBC   CBA  CBD   112.68  3.000
 1T8  HBC2  CBC  HBC1  106.46  3.000
 1T8  HBC2  CBC  NBY   106.52  3.000
 1T8  HBC1  CBC  NBY   111.60  3.000
 1T8  HBC2  CBC  CBA   109.58  3.000
 1T8  HBC1  CBC  CBA   109.49  3.000
 1T8  NBY   CBC  CBA   112.94  3.000
 1T8  CBE   NBY  NBK   110.38  3.000
 1T8  CBE   NBY  CBC   112.95  3.000
 1T8  NBK   NBY  CBC   112.30  3.000
 1T8  HBK   NBK  CBO   119.02  3.000
 1T8  HBK   NBK  NBY   118.13  3.000
 1T8  CBO   NBK  NBY   121.14  3.000
 1T8  CBX   CBO  OAI   120.97  3.000
 1T8  CBX   CBO  NBK   114.49  3.000
 1T8  OAI   CBO  NBK   124.53  3.000
 1T8  HBX   CBX  NBI   106.87  3.000
 1T8  HBX   CBX  CBZ   107.04  3.000
 1T8  NBI   CBX  CBZ   113.01  3.000
 1T8  HBX   CBX  CBO   109.59  3.000
 1T8  NBI   CBX  CBO   106.42  3.000
 1T8  CBZ   CBX  CBO   113.70  3.000
 1T8  CAF   CBZ  CAE   109.45  3.000
 1T8  CAF   CBZ  CAD   109.15  3.000
 1T8  CAE   CBZ  CAD   108.89  3.000
 1T8  CAF   CBZ  CBX   112.22  3.000
 1T8  CAE   CBZ  CBX   107.97  3.000
 1T8  CAD   CBZ  CBX   109.10  3.000
 1T8  HAD3  CAD  HAD2  107.09  3.000
 1T8  HAD3  CAD  HAD1  108.29  3.000
 1T8  HAD2  CAD  HAD1  107.35  3.000
 1T8  HAD3  CAD  CBZ   112.18  3.000
 1T8  HAD2  CAD  CBZ   110.03  3.000
 1T8  HAD1  CAD  CBZ   111.67  3.000
 1T8  HAE3  CAE  HAE2  107.74  3.000
 1T8  HAE3  CAE  HAE1  108.03  3.000
 1T8  HAE2  CAE  HAE1  107.50  3.000
 1T8  HAE3  CAE  CBZ   111.58  3.000
 1T8  HAE2  CAE  CBZ   110.02  3.000
 1T8  HAE1  CAE  CBZ   111.79  3.000
 1T8  HAF3  CAF  HAF2  107.24  3.000
 1T8  HAF3  CAF  HAF1  108.40  3.000
 1T8  HAF2  CAF  HAF1  107.45  3.000
 1T8  HAF3  CAF  CBZ   112.05  3.000
 1T8  HAF2  CAF  CBZ   109.61  3.000
 1T8  HAF1  CAF  CBZ   111.87  3.000
 1T8  HBI   NBI  CBM   118.32  3.000
 1T8  HBI   NBI  CBX   117.13  3.000
 1T8  CBM   NBI  CBX   122.83  3.000
 1T8  OBL   CBM  OAG   123.73  3.000
 1T8  OBL   CBM  NBI   110.62  3.000
 1T8  OAG   CBM  NBI   125.63  3.000
 1T8  CAA   OBL  CBM   116.74  3.000
 1T8  HAA3  CAA  HAA2  109.18  3.000
 1T8  HAA3  CAA  HAA1  109.04  3.000
 1T8  HAA2  CAA  HAA1  109.02  3.000
 1T8  HAA3  CAA  OBL   111.63  3.000
 1T8  HAA2  CAA  OBL   105.93  3.000
 1T8  HAA1  CAA  OBL   111.93  3.000
 1T8  HBE2  CBE  HBE1  106.84  3.000
 1T8  HBE2  CBE  CBR   110.65  3.000
 1T8  HBE1  CBE  CBR   110.08  3.000
 1T8  HBE2  CBE  NBY   107.16  3.000
 1T8  HBE1  CBE  NBY   111.58  3.000
 1T8  CBR   CBE  NBY   110.44  3.000
 1T8  CAV   CBR  CAW   118.50  3.000
 1T8  CAV   CBR  CBE   120.27  3.000
 1T8  CAW   CBR  CBE   121.11  3.000
 1T8  HAW   CAW  CAY   119.34  3.000
 1T8  HAW   CAW  CBR   119.68  3.000
 1T8  CAY   CAW  CBR   120.98  3.000
 1T8  HAY   CAY  CBU   120.15  3.000
 1T8  HAY   CAY  CAW   119.28  3.000
 1T8  CBU   CAY  CAW   120.54  3.000
 1T8  HAV   CAV  CAX   119.63  3.000
 1T8  HAV   CAV  CBR   119.60  3.000
 1T8  CAX   CAV  CBR   120.77  3.000
 1T8  HAX   CAX  CBU   119.84  3.000
 1T8  HAX   CAX  CAV   119.34  3.000
 1T8  CBU   CAX  CAV   120.82  3.000
 1T8  CBT   CBU  CAX   120.64  3.000
 1T8  CBT   CBU  CAY   120.97  3.000
 1T8  CAX   CBU  CAY   118.39  3.000
 1T8  CAP   CBT  CAQ   116.91  3.000
 1T8  CAP   CBT  CBU   121.32  3.000
 1T8  CAQ   CBT  CBU   121.76  3.000
 1T8  HAQ   CAQ  CAO   120.21  3.000
 1T8  HAQ   CAQ  CBT   120.36  3.000
 1T8  CAO   CAQ  CBT   119.42  3.000
 1T8  HAO   CAO  CAN   120.36  3.000
 1T8  HAO   CAO  CAQ   121.04  3.000
 1T8  CAN   CAO  CAQ   118.59  3.000
 1T8  HAN   CAN  NBG   116.69  3.000
 1T8  HAN   CAN  CAO   120.39  3.000
 1T8  NBG   CAN  CAO   122.93  3.000
 1T8  CAP   NBG  CAN   117.99  3.000
 1T8  HAP   CAP  NBG   116.11  3.000
 1T8  HAP   CAP  CBT   119.74  3.000
 1T8  NBG   CAP  CBT   124.15  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
 1T8  CONST_01  CAU   CBS  CAT  CAR     0.00   0.0  0
 1T8  CONST_02  CAU   CAS  CBQ  CAR     0.00   0.0  0
 1T8  CONST_03  CAS   CBQ  CAR  CAT     0.00   0.0  0
 1T8  CONST_04  CAS   CAU  CBS  CAT     0.00   0.0  0
 1T8  CONST_05  CBQ   CAR  CAT  CBS     0.00   0.0  0
 1T8  CONST_06  CBQ   CAS  CAU  CBS     0.00   0.0  0
 1T8  CONST_07  CBU   CAY  CAW  CBR     0.00   0.0  0
 1T8  CONST_08  CBU   CAX  CAV  CBR     0.00   0.0  0
 1T8  CONST_09  CAX   CAV  CBR  CAW     0.00   0.0  0
 1T8  CONST_10  CAX   CBU  CAY  CAW     0.00   0.0  0
 1T8  CONST_11  CBT   CBU  CAY  CAW   180.00   0.0  0
 1T8  CONST_12  CAV   CBR  CAW  CAY     0.00   0.0  0
 1T8  CONST_13  CAV   CAX  CBU  CAY     0.00   0.0  0
 1T8  CONST_16  CBT   CBU  CAX  CAV   180.00   0.0  0
 1T8  CONST_19  CAO   CAQ  CBT  CBU   180.00   0.0  0
 1T8  CONST_20  NBG   CAP  CBT  CBU   180.00   0.0  0
 1T8  CONST_21  CAN   CAO  CAQ  CBT     0.00   0.0  0
 1T8  CONST_22  CAN   NBG  CAP  CBT     0.00   0.0  0
 1T8  CONST_23  NBG   CAP  CBT  CAQ     0.00   0.0  0
 1T8  CONST_24  NBG   CAN  CAO  CAQ     0.00   0.0  0
 1T8  CONST_25  CAP   CBT  CAQ  CAO     0.00   0.0  0
 1T8  CONST_26  CAP   NBG  CAN  CAO     0.00   0.0  0
 1T8  CONST_27  CA    C    NBH  CAZ   180.00   0.0  0
 1T8  CONST_28  CCA   CBP  N    CA    180.00   0.0  0
 1T8  CONST_29  CAY   CAW  CBR  CBE   180.00   0.0  0
 1T8  CONST_30  CAX   CAV  CBR  CBE   180.00   0.0  0
 1T8  CONST_31  O     C    NBH  CAZ     0.00   0.0  0
 1T8  CONST_32  OAJ   CBP  N    CA      0.00   0.0  0
 1T8  CONST_33  HAS   CAS  CBQ  CAR   180.00   0.0  0
 1T8  CONST_34  HAU   CAU  CBS  CAT   180.00   0.0  0
 1T8  CONST_35  HAR   CAR  CAT  CBS   180.00   0.0  0
 1T8  CONST_36  HAT   CAT  CBS  CBF     0.00   0.0  0
 1T8  CONST_37  HAY   CAY  CAW  CBR   180.00   0.0  0
 1T8  CONST_38  HAX   CAX  CAV  CBR   180.00   0.0  0
 1T8  CONST_39  HAV   CAV  CBR  CAW   180.00   0.0  0
 1T8  CONST_40  HAW   CAW  CBR  CAV   180.00   0.0  0
 1T8  CONST_41  HAQ   CAQ  CBT  CBU     0.00   0.0  0
 1T8  CONST_42  HAP   CAP  CBT  CBU     0.00   0.0  0
 1T8  CONST_43  HAO   CAO  CAQ  CBT   180.00   0.0  0
 1T8  CONST_44  HAN   CAN  CAO  CAQ   180.00   0.0  0
 1T8  CONST_45  HBH   NBH  C    CA      0.00   0.0  0
 1T8  CONST_46  H     N    CBP  CCA     0.00   0.0  0
 1T8  CONST_47  OAI   CBO  NBK  NBY     0.00   0.0  0
 1T8  CONST_48  CBX   CBO  NBK  NBY   180.00   0.0  0
 1T8  CONST_49  HBK   NBK  CBO  OAI   180.00   0.0  0
 1T8  Var_01    CAZ   CAL  CAM  CBB     1.01   0.0  0
 1T8  Var_02    CAM   CBB  CBQ  CAR    35.99  30.0  1
 1T8  Var_03    CCA   CBF  CBS  CAT   -95.39  30.0  1
 1T8  Var_04    CAL   CAM  CBB  CBQ    61.77  30.0  1
 1T8  Var_05    NBH   CAZ  CAL  CAM  -104.98  30.0  1
 1T8  Var_06    C     NBH  CAZ  CAL   174.14  30.0  1
 1T8  Var_07    HAM   CAM  CAL  CAZ  -179.63   0.0  0
 1T8  Var_08    CAW   CBR  CBE  NBY   107.92  30.0  2
 1T8  Var_09    CBC   CBA  CBD  CCA  -174.74  30.0  3
 1T8  Var_10    CBR   CBE  NBY  CBC   177.90  30.0  3
 1T8  Var_11    HG11  CG1  CB   CA     58.69  30.0  3
 1T8  Var_12    HG21  CG2  CB   CA     59.23  30.0  3
 1T8  Var_13    NBY   CBC  CBA  CBD    57.86  30.0  3
 1T8  Var_14    NBK   NBY  CBC  CBA    60.89  30.0  3
 1T8  Var_15    CBO   NBK  NBY  CBC  -128.21  30.0  2
 1T8  Var_16    OAG   CBM  NBI  CBX    -7.77  30.0  2
 1T8  Var_17    HAD1  CAD  CBZ  CBX    55.65  30.0  3
 1T8  Var_18    HAE1  CAE  CBZ  CBX    65.26  30.0  3
 1T8  Var_19    HAF1  CAF  CBZ  CBX    68.34  30.0  3
 1T8  Var_20    HAA1  CAA  OBL  CBM    58.65  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
 1T8  chir_01  CA   C    CB   N    positiv
 1T8  chir_02  CCA  CBF  CBP  CBD  negativ
 1T8  chir_03  CBX  CBO  CBZ  NBI  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
 1T8  plan-1  CAR  0.020
 1T8  plan-1  CAT  0.020
 1T8  plan-1  CBS  0.020
 1T8  plan-1  CBF  0.020
 1T8  plan-1  CAU  0.020
 1T8  plan-1  CAS  0.020
 1T8  plan-1  CBQ  0.020
 1T8  plan-1  CBB  0.020
 1T8  plan-1  HAR  0.020
 1T8  plan-1  HAT  0.020
 1T8  plan-1  HAU  0.020
 1T8  plan-1  HAS  0.020
 1T8  plan-2  CBB  0.020
 1T8  plan-2  CAM  0.020
 1T8  plan-2  CAL  0.020
 1T8  plan-2  CAZ  0.020
 1T8  plan-2  HAM  0.020
 1T8  plan-2  HAL  0.020
 1T8  plan-3  NBI  0.020
 1T8  plan-3  CBM  0.020
 1T8  plan-3  OAG  0.020
 1T8  plan-3  OBL  0.020
 1T8  plan-4  CBE  0.020
 1T8  plan-4  CBR  0.020
 1T8  plan-4  CAW  0.020
 1T8  plan-4  CAY  0.020
 1T8  plan-4  CAV  0.020
 1T8  plan-4  CAX  0.020
 1T8  plan-4  CBU  0.020
 1T8  plan-4  CBT  0.020
 1T8  plan-4  HAW  0.020
 1T8  plan-4  HAV  0.020
 1T8  plan-4  HAY  0.020
 1T8  plan-4  HAX  0.020
 1T8  plan-5  CBU  0.020
 1T8  plan-5  CBT  0.020
 1T8  plan-5  CAQ  0.020
 1T8  plan-5  CAO  0.020
 1T8  plan-5  CAN  0.020
 1T8  plan-5  NBG  0.020
 1T8  plan-5  CAP  0.020
 1T8  plan-5  HAQ  0.020
 1T8  plan-5  HAP  0.020
 1T8  plan-5  HAO  0.020
 1T8  plan-5  HAN  0.020
 1T8  plan-6  CAZ  0.020
 1T8  plan-6  NBH  0.020
 1T8  plan-6  C    0.020
 1T8  plan-6  O    0.020
 1T8  plan-6  CA   0.020
 1T8  plan-6  HBH  0.020
 1T8  plan-7  CA   0.020
 1T8  plan-7  N    0.020
 1T8  plan-7  CBP  0.020
 1T8  plan-7  OAJ  0.020
 1T8  plan-7  CCA  0.020
 1T8  plan-7  H    0.020
 1T8  plan-8  NBY  0.020
 1T8  plan-8  NBK  0.020
 1T8  plan-8  CBO  0.020
 1T8  plan-8  OAI  0.020
 1T8  plan-8  CBX  0.020
 1T8  plan-8  HBK  0.020

