# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 10:40:33 2020
#   Inital geometry file: a 282 line input string
#   Ligand name: "3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN\1c2ccccc2C(C)(C)C\1=C/CC3=C(NCCCCCCNC(=O)CCc4ccc(cc4)[S](N)(=O)=O)C(\CCC3)=C/C=C\5N(C)c6ccccc6C\5(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
 TE2  TE2  "3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide"
  ligand  117  56  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TE2
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
 TE2  CAA   C  CH3   0  -0.558    3.6985  -2.4088   2.4311
 TE2  CAB   C  CH3   0  -0.561    3.3123   3.9467  -1.8129
 TE2  CAC   C  CH3   0  -0.632    5.7408  -5.8121  -0.1088
 TE2  CAD   C  CH3   0  -0.625    3.4985  -5.4521  -1.2212
 TE2  CAE   C  CH3   0  -0.621    6.9266   4.7817   0.8970
 TE2  CAF   C  CH3   0  -0.622    6.4775   2.3983   1.5521
 TE2  NAG   N  NC2   0  -0.887  -13.6203   1.1066   0.0052
 TE2  OAH   O  O     0  -0.506   -4.2934   2.5676  -0.0361
 TE2  OAI   O  OS    0  -0.669  -12.8405  -1.2385   0.2208
 TE2  OAJ   O  OS    0  -0.654  -12.8593  -0.2491  -2.0728
 TE2  CAK   C  C1    0  -0.335    5.4003  -2.7042  -1.5453
 TE2  CAL   C  CH2   0  -0.604    5.7727   2.1561  -2.7811
 TE2  CAM   C  C1    0  -0.470    4.7899  -2.6726  -0.2389
 TE2  CAN   C  C1    0  -0.330    6.1660   2.7655  -1.4616
 TE2  CAO   C  CR16  0  -0.259    2.3991  -6.5178   3.6074
 TE2  CAP   C  CR16  0  -0.263    2.0520   4.7700   2.3321
 TE2  CAQ   C  CR16  0  -0.280    2.6704  -7.5045   2.6699
 TE2  CAR   C  CR16  0  -0.278    3.0780   4.7823   3.2664
 TE2  CAS   C  CR16  0  -0.355    2.7436  -5.1862   3.3825
 TE2  CAT   C  CR16  0  -0.296   -9.2935   1.2226   1.1069
 TE2  CAU   C  CR16  0  -0.296   -9.0307   1.5373  -1.2551
 TE2  CAV   C  CR16  0  -0.346    2.2841   4.4157   1.0036
 TE2  CAW   C  CR16  0  -0.198  -10.5604   0.7050   0.9082
 TE2  CAX   C  CR16  0  -0.219  -10.2991   1.0203  -1.4743
 TE2  CAY   C  CR16  0  -0.335    3.3025  -7.1684   1.4701
 TE2  CAZ   C  CR16  0  -0.344    4.3748   4.4305   2.8819
 TE2  CBA   C  CH2   0  -0.419   -0.1329   0.6299   0.4735
 TE2  CBB   C  CH2   0  -0.415    0.7504   0.1110  -0.6540
 TE2  CBC   C  CH2   0  -0.427   -1.6161   0.3931   0.2245
 TE2  CBD   C  CH2   0  -0.464    2.2305   0.3468  -0.3931
 TE2  CBE   C  CH2   0  -0.443    7.7077  -1.0963  -3.7459
 TE2  CBF   C  CH2   0  -0.282   -2.4792   0.9266   1.3622
 TE2  CBG   C  CH2   0  -0.273    3.1241  -0.1563  -1.5139
 TE2  CBH   C  CH2   0  -0.506    6.4736  -1.9845  -3.6473
 TE2  CBI   C  CH2   0  -0.497    7.2921   0.3668  -3.7794
 TE2  CBJ   C  CH2   0  -0.574   -6.1069   1.0234   0.2632
 TE2  CBK   C  CH2   0  -0.509   -7.1217   2.1656   0.2569
 TE2  NBL   N  NH1   0  -0.636   -3.8946   0.7007   1.1666
 TE2  NBM   N  NH1   0  -0.678    4.5171   0.1084  -1.1981
 TE2  CBO   C  C     0   0.561   -4.6846   1.5132   0.4480
 TE2  CBP   C  C     0   0.088    5.7386  -1.6828  -2.3680
 TE2  CBQ   C  C     0   0.004    6.1470   0.6900  -2.8643
 TE2  CBR   C  CR5   0   0.500    4.3602  -3.7525   0.4537
 TE2  CBS   C  C     0   0.247    5.4832  -0.2523  -2.1545
 TE2  CBT   C  CR5   0   0.372    5.4040   3.3487  -0.5262
 TE2  CBU   C  CR6   0   0.140   -8.5117   1.6457   0.0315
 TE2  CBV   C  CR6   0  -0.226  -11.0548   0.6092  -0.3875
 TE2  CBW   C  CR56  0   0.405    3.3738  -4.8731   2.1860
 TE2  CBX   C  CR56  0   0.391    3.5804   4.0785   0.6406
 TE2  CBY   C  CR56  0   0.088    3.6478  -5.8559   1.2365
 TE2  CBZ   C  CR56  0   0.097    4.6157   4.0753   1.5734
 TE2  NCA   N  NR5   0  -0.601    4.0575   3.7076  -0.6035
 TE2  CCB   C  CR5   0  -0.270    4.3312  -5.2260   0.0453
 TE2  CCC   C  CR5   0  -0.245    5.8939   3.6507   0.8952
 TE2  SCD   S  S     0   1.359  -12.6635  -0.0766  -0.6389
 TE2  NOP   N  NR5   0  -0.599    3.8177  -3.6509   1.7230
 TE2  HAA   H  HCH3  0   0.271    3.3388  -2.5852   3.4406
 TE2  HAAA  H  HCH3  0   0.246    4.6667  -1.9098   2.5039
 TE2  HAAB  H  HCH3  0   0.245    3.0008  -1.7277   1.9359
 TE2  HAB   H  HCH3  0   0.235    2.7768   3.0646  -2.1729
 TE2  HABA  H  HCH3  0   0.261    2.5785   4.7329  -1.6391
 TE2  HABB  H  HCH3  0   0.265    3.9791   4.2929  -2.6012
 TE2  HAC   H  HCH3  0   0.237    5.6777  -6.8864  -0.2901
 TE2  HACA  H  HCH3  0   0.239    6.2810  -5.3720  -0.9469
 TE2  HACB  H  HCH3  0   0.236    6.3342  -5.6574   0.7927
 TE2  HAD   H  HCH3  0   0.235    3.4104  -6.5204  -1.4262
 TE2  HADA  H  HCH3  0   0.235    2.4929  -5.0474  -1.1055
 TE2  HADB  H  HCH3  0   0.236    3.9522  -4.9828  -2.0927
 TE2  HAE   H  HCH3  0   0.232    7.8329   4.4735   0.3728
 TE2  HAEA  H  HCH3  0   0.234    6.5394   5.6767   0.4091
 TE2  HAEB  H  HCH3  0   0.232    7.2053   5.0466   1.9186
 TE2  HAF   H  HCH3  0   0.233    6.7515   2.5985   2.5893
 TE2  HAFA  H  HCH3  0   0.228    5.7619   1.5752   1.5419
 TE2  HAFB  H  HCH3  0   0.233    7.3752   2.0690   1.0278
 TE2  HNAG  H  HNC2  0   0.419  -14.5522   0.7584   0.2108
 TE2  HNAA  H  HNC2  0   0.415  -13.6771   1.9304  -0.5849
 TE2  HAK   H  H     0   0.213    5.6565  -3.6864  -1.9261
 TE2  HAL   H  HCH2  0   0.264    4.7039   2.2595  -2.9680
 TE2  HALA  H  HCH2  0   0.253    6.2679   2.6836  -3.6025
 TE2  HAM   H  H     0   0.266    4.6717  -1.6959   0.2107
 TE2  HAN   H  H     0   0.230    7.2039   2.6069  -1.1864
 TE2  HAO   H  HCR6  0   0.252    1.9062  -6.7815   4.5345
 TE2  HAP   H  HCR6  0   0.252    1.0470   5.0327   2.6368
 TE2  HAQ   H  HCR6  0   0.247    2.3921  -8.5311   2.8671
 TE2  HAR   H  HCR6  0   0.246    2.8725   5.0568   4.2925
 TE2  HAS   H  HCR6  0   0.261    2.5166  -4.4345   4.1267
 TE2  HAT   H  HCR6  0   0.264   -8.9066   1.3039   2.1152
 TE2  HAU   H  HCR6  0   0.264   -8.4410   1.8630  -2.1032
 TE2  HAV   H  HCR6  0   0.257    1.4682   4.3956   0.2932
 TE2  HAW   H  HCR6  0   0.283  -11.1527   0.3876   1.7563
 TE2  HAX   H  HCR6  0   0.282  -10.6831   0.9441  -2.4821
 TE2  HAY   H  HCR6  0   0.246    3.5127  -7.9350   0.7330
 TE2  HAZ   H  HCR6  0   0.244    5.1780   4.4358   3.6094
 TE2  HBA   H  HCH2  0   0.213    0.1621   0.1500   1.4133
 TE2  HBAA  H  HCH2  0   0.212    0.0484   1.7019   0.6127
 TE2  HBB   H  HCH2  0   0.213    0.5711  -0.9601  -0.7963
 TE2  HBBA  H  HCH2  0   0.213    0.4608   0.5962  -1.5923
 TE2  HBC   H  HCH2  0   0.223   -1.9155   0.8743  -0.7112
 TE2  HBCA  H  HCH2  0   0.219   -1.8016  -0.6781   0.0993
 TE2  HBD   H  HCH2  0   0.217    2.4042   1.4189  -0.2404
 TE2  HBDA  H  HCH2  0   0.226    2.5246  -0.1417   0.5414
 TE2  HBE   H  HCH2  0   0.221    8.3505  -1.2827  -2.8807
 TE2  HBEA  H  HCH2  0   0.231    8.2943  -1.3411  -4.6339
 TE2  HBF   H  HCH2  0   0.244   -2.1963   0.4457   2.3001
 TE2  HBFA  H  HCH2  0   0.237   -2.3065   1.9961   1.4927
 TE2  HBG   H  HCH2  0   0.230    2.9847  -1.2333  -1.6396
 TE2  HBGA  H  HCH2  0   0.200    2.8214   0.3154  -2.4618
 TE2  HBH   H  HCH2  0   0.224    5.8258  -1.7931  -4.5117
 TE2  HBHA  H  HCH2  0   0.234    6.7529  -3.0389  -3.6899
 TE2  HBI   H  HCH2  0   0.237    8.1466   1.0098  -3.5372
 TE2  HBIA  H  HCH2  0   0.231    7.0051   0.6487  -4.8009
 TE2  HBJ   H  HCH2  0   0.263   -6.3646   0.2921   1.0328
 TE2  HBJA  H  HCH2  0   0.279   -6.1490   0.4898  -0.6920
 TE2  HBK   H  HCH2  0   0.259   -7.0785   2.6997   1.2088
 TE2  HBKA  H  HCH2  0   0.259   -6.8647   2.8813  -0.5244
 TE2  HNBL  H  HNH1  0   0.399   -4.2788  -0.1666   1.5033
 TE2  HNBM  H  HNH1  0   0.380    4.6379   1.0650  -0.9019

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
 TE2  NOP  CAA   single    1.435  0.020  1.435
 TE2  CAA  HAA   single    0.970  0.020  1.090
 TE2  CAA  HAAA  single    0.970  0.020  1.090
 TE2  CAA  HAAB  single    0.970  0.020  1.090
 TE2  CAB  NCA   single    1.441  0.020  1.441
 TE2  CAB  HAB   single    0.970  0.020  1.090
 TE2  CAB  HABA  single    0.970  0.020  1.090
 TE2  CAB  HABB  single    0.970  0.020  1.090
 TE2  CAC  CCB   single    1.534  0.020  1.534
 TE2  CAC  HAC   single    0.970  0.020  1.090
 TE2  CAC  HACA  single    0.970  0.020  1.090
 TE2  CAC  HACB  single    0.970  0.020  1.090
 TE2  CCB  CAD   single    1.532  0.020  1.532
 TE2  CAD  HAD   single    0.970  0.020  1.090
 TE2  CAD  HADA  single    0.970  0.020  1.090
 TE2  CAD  HADB  single    0.970  0.020  1.090
 TE2  CAE  CCC   single    1.532  0.020  1.532
 TE2  CAE  HAE   single    0.970  0.020  1.090
 TE2  CAE  HAEA  single    0.970  0.020  1.090
 TE2  CAE  HAEB  single    0.970  0.020  1.090
 TE2  CAF  CCC   single    1.530  0.020  1.530
 TE2  CAF  HAF   single    0.970  0.020  1.090
 TE2  CAF  HAFA  single    0.970  0.020  1.090
 TE2  CAF  HAFB  single    0.970  0.020  1.090
 TE2  NAG  SCD   single    1.652  0.020  1.652
 TE2  NAG  HNAG  single    0.890  0.020  1.040
 TE2  NAG  HNAA  single    0.890  0.020  1.040
 TE2  OAH  CBO   double    1.224  0.020  1.224
 TE2  SCD  OAI   double    1.456  0.020  1.456
 TE2  OAJ  SCD   double    1.457  0.020  1.457
 TE2  CAM  CAK   single    1.442  0.020  1.442
 TE2  CAK  CBP   double    1.354  0.020  1.354
 TE2  CAK  HAK   single    0.930  0.020  1.080
 TE2  CBQ  CAL   single    1.515  0.020  1.515
 TE2  CAL  CAN   single    1.506  0.020  1.506
 TE2  CAL  HAL   single    0.970  0.020  1.090
 TE2  CAL  HALA  single    0.970  0.020  1.090
 TE2  CBR  CAM   double    1.353  0.020  1.353
 TE2  CAM  HAM   single    0.930  0.020  1.080
 TE2  CAN  CBT   double    1.340  0.020  1.340
 TE2  CAN  HAN   single    0.930  0.020  1.080
 TE2  CAQ  CAO   aromatic  1.388  0.020  1.388
 TE2  CAO  CAS   aromatic  1.394  0.020  1.394
 TE2  CAO  HAO   single    0.930  0.020  1.080
 TE2  CAV  CAP   aromatic  1.394  0.020  1.394
 TE2  CAR  CAP   aromatic  1.388  0.020  1.388
 TE2  CAP  HAP   single    0.930  0.020  1.080
 TE2  CAQ  CAY   aromatic  1.397  0.020  1.397
 TE2  CAQ  HAQ   single    0.930  0.020  1.080
 TE2  CAZ  CAR   aromatic  1.398  0.020  1.398
 TE2  CAR  HAR   single    0.930  0.020  1.080
 TE2  CAS  CBW   aromatic  1.388  0.020  1.388
 TE2  CAS  HAS   single    0.930  0.020  1.080
 TE2  CAT  CBU   aromatic  1.395  0.020  1.395
 TE2  CAT  CAW   aromatic  1.383  0.020  1.383
 TE2  CAT  HAT   single    0.930  0.020  1.080
 TE2  CBU  CAU   aromatic  1.392  0.020  1.392
 TE2  CAU  CAX   aromatic  1.387  0.020  1.387
 TE2  CAU  HAU   single    0.930  0.020  1.080
 TE2  CBX  CAV   aromatic  1.388  0.020  1.388
 TE2  CAV  HAV   single    0.930  0.020  1.080
 TE2  CAW  CBV   aromatic  1.390  0.020  1.390
 TE2  CAW  HAW   single    0.930  0.020  1.080
 TE2  CBV  CAX   aromatic  1.386  0.020  1.386
 TE2  CAX  HAX   single    0.930  0.020  1.080
 TE2  CAY  CBY   aromatic  1.377  0.020  1.377
 TE2  CAY  HAY   single    0.930  0.020  1.080
 TE2  CBZ  CAZ   aromatic  1.377  0.020  1.377
 TE2  CAZ  HAZ   single    0.930  0.020  1.080
 TE2  CBC  CBA   single    1.523  0.020  1.523
 TE2  CBA  CBB   single    1.523  0.020  1.523
 TE2  CBA  HBA   single    0.970  0.020  1.090
 TE2  CBA  HBAA  single    0.970  0.020  1.090
 TE2  CBB  CBD   single    1.521  0.020  1.521
 TE2  CBB  HBB   single    0.970  0.020  1.090
 TE2  CBB  HBBA  single    0.970  0.020  1.090
 TE2  CBC  CBF   single    1.524  0.020  1.524
 TE2  CBC  HBC   single    0.970  0.020  1.090
 TE2  CBC  HBCA  single    0.970  0.020  1.090
 TE2  CBG  CBD   single    1.519  0.020  1.519
 TE2  CBD  HBD   single    0.970  0.020  1.090
 TE2  CBD  HBDA  single    0.970  0.020  1.090
 TE2  CBH  CBE   single    1.524  0.020  1.524
 TE2  CBE  CBI   single    1.521  0.020  1.521
 TE2  CBE  HBE   single    0.970  0.020  1.090
 TE2  CBE  HBEA  single    0.970  0.020  1.090
 TE2  NBL  CBF   single    1.447  0.020  1.447
 TE2  CBF  HBF   single    0.970  0.020  1.090
 TE2  CBF  HBFA  single    0.970  0.020  1.090
 TE2  CBG  NBM   single    1.453  0.020  1.453
 TE2  CBG  HBG   single    0.970  0.020  1.090
 TE2  CBG  HBGA  single    0.970  0.020  1.090
 TE2  CBH  CBP   single    1.506  0.020  1.506
 TE2  CBH  HBH   single    0.970  0.020  1.090
 TE2  CBH  HBHA  single    0.970  0.020  1.090
 TE2  CBI  CBQ   single    1.501  0.020  1.501
 TE2  CBI  HBI   single    0.970  0.020  1.090
 TE2  CBI  HBIA  single    0.970  0.020  1.090
 TE2  CBK  CBJ   single    1.528  0.020  1.528
 TE2  CBJ  CBO   single    1.516  0.020  1.516
 TE2  CBJ  HBJ   single    0.970  0.020  1.090
 TE2  CBJ  HBJA  single    0.970  0.020  1.090
 TE2  CBK  CBU   single    1.501  0.020  1.501
 TE2  CBK  HBK   single    0.970  0.020  1.090
 TE2  CBK  HBKA  single    0.970  0.020  1.090
 TE2  CBO  NBL   single    1.342  0.020  1.342
 TE2  NBL  HNBL  single    0.860  0.020  1.020
 TE2  CBS  NBM   single    1.406  0.020  1.406
 TE2  NBM  HNBM  single    0.890  0.020  1.040
 TE2  CBP  CBS   single    1.469  0.020  1.469
 TE2  CBS  CBQ   double    1.354  0.020  1.354
 TE2  CCB  CBR   single    1.529  0.020  1.529
 TE2  NOP  CBR   single    1.384  0.020  1.384
 TE2  CBT  CCC   single    1.533  0.020  1.533
 TE2  CBT  NCA   single    1.396  0.020  1.396
 TE2  CBV  SCD   single    1.767  0.020  1.767
 TE2  CBY  CBW   aromatic  1.394  0.020  1.394
 TE2  CBW  NOP   single    1.380  0.020  1.380
 TE2  NCA  CBX   single    1.383  0.020  1.383
 TE2  CBZ  CBX   aromatic  1.394  0.020  1.394
 TE2  CBY  CCB   single    1.511  0.020  1.511
 TE2  CCC  CBZ   single    1.508  0.020  1.508

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
 TE2  HAAB  CAA  HAAA  108.14  3.000
 TE2  HAAB  CAA  HAA   108.10  3.000
 TE2  HAAA  CAA  HAA   107.82  3.000
 TE2  HAAB  CAA  NOP   111.63  3.000
 TE2  HAAA  CAA  NOP   110.79  3.000
 TE2  HAA   CAA  NOP   110.22  3.000
 TE2  HABB  CAB  HABA  107.38  3.000
 TE2  HABB  CAB  HAB   108.55  3.000
 TE2  HABA  CAB  HAB   107.76  3.000
 TE2  HABB  CAB  NCA   110.10  3.000
 TE2  HABA  CAB  NCA   109.53  3.000
 TE2  HAB   CAB  NCA   113.33  3.000
 TE2  HACB  CAC  HACA  107.99  3.000
 TE2  HACB  CAC  HAC   107.97  3.000
 TE2  HACA  CAC  HAC   107.36  3.000
 TE2  HACB  CAC  CCB   111.27  3.000
 TE2  HACA  CAC  CCB   112.23  3.000
 TE2  HAC   CAC  CCB   109.85  3.000
 TE2  HADB  CAD  HADA  108.02  3.000
 TE2  HADB  CAD  HAD   107.77  3.000
 TE2  HADA  CAD  HAD   107.99  3.000
 TE2  HADB  CAD  CCB   111.81  3.000
 TE2  HADA  CAD  CCB   111.02  3.000
 TE2  HAD   CAD  CCB   110.09  3.000
 TE2  HAEB  CAE  HAEA  108.08  3.000
 TE2  HAEB  CAE  HAE   107.82  3.000
 TE2  HAEA  CAE  HAE   108.16  3.000
 TE2  HAEB  CAE  CCC   110.64  3.000
 TE2  HAEA  CAE  CCC   111.48  3.000
 TE2  HAE   CAE  CCC   110.53  3.000
 TE2  HAFB  CAF  HAFA  107.92  3.000
 TE2  HAFB  CAF  HAF   107.80  3.000
 TE2  HAFA  CAF  HAF   108.18  3.000
 TE2  HAFB  CAF  CCC   110.79  3.000
 TE2  HAFA  CAF  CCC   111.31  3.000
 TE2  HAF   CAF  CCC   110.71  3.000
 TE2  HNAA  NAG  HNAG  110.15  3.000
 TE2  HNAA  NAG  SCD   112.77  3.000
 TE2  HNAG  NAG  SCD   111.39  3.000
 TE2  HAK   CAK  CBP   114.26  3.000
 TE2  HAK   CAK  CAM   115.98  3.000
 TE2  CBP   CAK  CAM   129.74  3.000
 TE2  HALA  CAL  HAL   105.62  3.000
 TE2  HALA  CAL  CBQ   108.25  3.000
 TE2  HAL   CAL  CBQ   108.94  3.000
 TE2  HALA  CAL  CAN   110.15  3.000
 TE2  HAL   CAL  CAN   111.60  3.000
 TE2  CBQ   CAL  CAN   112.03  3.000
 TE2  HAM   CAM  CBR   118.24  3.000
 TE2  HAM   CAM  CAK   116.27  3.000
 TE2  CBR   CAM  CAK   125.49  3.000
 TE2  HAN   CAN  CBT   115.49  3.000
 TE2  HAN   CAN  CAL   114.38  3.000
 TE2  CBT   CAN  CAL   129.74  3.000
 TE2  HAO   CAO  CAS   118.91  3.000
 TE2  HAO   CAO  CAQ   119.62  3.000
 TE2  CAS   CAO  CAQ   121.46  3.000
 TE2  HAP   CAP  CAV   118.98  3.000
 TE2  HAP   CAP  CAR   119.65  3.000
 TE2  CAV   CAP  CAR   121.37  3.000
 TE2  HAQ   CAQ  CAY   120.08  3.000
 TE2  HAQ   CAQ  CAO   120.09  3.000
 TE2  CAY   CAQ  CAO   119.83  3.000
 TE2  HAR   CAR  CAZ   120.07  3.000
 TE2  HAR   CAR  CAP   120.03  3.000
 TE2  CAZ   CAR  CAP   119.90  3.000
 TE2  HAS   CAS  CBW   122.10  3.000
 TE2  HAS   CAS  CAO   120.07  3.000
 TE2  CBW   CAS  CAO   117.83  3.000
 TE2  HAT   CAT  CBU   119.64  3.000
 TE2  HAT   CAT  CAW   119.29  3.000
 TE2  CBU   CAT  CAW   121.07  3.000
 TE2  HAU   CAU  CBU   119.83  3.000
 TE2  HAU   CAU  CAX   119.09  3.000
 TE2  CBU   CAU  CAX   121.08  3.000
 TE2  HAV   CAV  CBX   121.88  3.000
 TE2  HAV   CAV  CAP   120.31  3.000
 TE2  CBX   CAV  CAP   117.81  3.000
 TE2  HAW   CAW  CBV   121.04  3.000
 TE2  HAW   CAW  CAT   119.91  3.000
 TE2  CBV   CAW  CAT   119.05  3.000
 TE2  HAX   CAX  CBV   121.09  3.000
 TE2  HAX   CAX  CAU   119.89  3.000
 TE2  CBV   CAX  CAU   119.02  3.000
 TE2  HAY   CAY  CBY   120.66  3.000
 TE2  HAY   CAY  CAQ   120.10  3.000
 TE2  CBY   CAY  CAQ   119.24  3.000
 TE2  HAZ   CAZ  CBZ   120.63  3.000
 TE2  HAZ   CAZ  CAR   120.12  3.000
 TE2  CBZ   CAZ  CAR   119.25  3.000
 TE2  HBAA  CBA  HBA   105.96  3.000
 TE2  HBAA  CBA  CBC   109.51  3.000
 TE2  HBA   CBA  CBC   109.53  3.000
 TE2  HBAA  CBA  CBB   109.34  3.000
 TE2  HBA   CBA  CBB   109.24  3.000
 TE2  CBC   CBA  CBB   113.00  3.000
 TE2  HBBA  CBB  HBB   106.18  3.000
 TE2  HBBA  CBB  CBD   109.61  3.000
 TE2  HBB   CBB  CBD   109.46  3.000
 TE2  HBBA  CBB  CBA   109.26  3.000
 TE2  HBB   CBB  CBA   109.53  3.000
 TE2  CBD   CBB  CBA   112.60  3.000
 TE2  HBCA  CBC  HBC   106.64  3.000
 TE2  HBCA  CBC  CBF   109.40  3.000
 TE2  HBC   CBC  CBF   109.24  3.000
 TE2  HBCA  CBC  CBA   109.64  3.000
 TE2  HBC   CBC  CBA   109.76  3.000
 TE2  CBF   CBC  CBA   112.03  3.000
 TE2  HBDA  CBD  HBD   105.96  3.000
 TE2  HBDA  CBD  CBG   108.91  3.000
 TE2  HBD   CBD  CBG   109.47  3.000
 TE2  HBDA  CBD  CBB   109.79  3.000
 TE2  HBD   CBD  CBB   109.23  3.000
 TE2  CBG   CBD  CBB   113.23  3.000
 TE2  HBEA  CBE  HBE   106.82  3.000
 TE2  HBEA  CBE  CBI   110.15  3.000
 TE2  HBE   CBE  CBI   109.99  3.000
 TE2  HBEA  CBE  CBH   110.92  3.000
 TE2  HBE   CBE  CBH   108.99  3.000
 TE2  CBI   CBE  CBH   109.92  3.000
 TE2  HBFA  CBF  HBF   106.75  3.000
 TE2  HBFA  CBF  NBL   108.90  3.000
 TE2  HBF   CBF  NBL   107.52  3.000
 TE2  HBFA  CBF  CBC   110.04  3.000
 TE2  HBF   CBF  CBC   109.90  3.000
 TE2  NBL   CBF  CBC   113.47  3.000
 TE2  HBGA  CBG  HBG   106.74  3.000
 TE2  HBGA  CBG  NBM   111.88  3.000
 TE2  HBG   CBG  NBM   109.07  3.000
 TE2  HBGA  CBG  CBD   109.36  3.000
 TE2  HBG   CBG  CBD   109.64  3.000
 TE2  NBM   CBG  CBD   110.08  3.000
 TE2  HBHA  CBH  HBH   106.79  3.000
 TE2  HBHA  CBH  CBP   110.58  3.000
 TE2  HBH   CBH  CBP   110.26  3.000
 TE2  HBHA  CBH  CBE   110.69  3.000
 TE2  HBH   CBH  CBE   109.00  3.000
 TE2  CBP   CBH  CBE   109.48  3.000
 TE2  HBIA  CBI  HBI   104.99  3.000
 TE2  HBIA  CBI  CBQ   108.21  3.000
 TE2  HBI   CBI  CBQ   109.49  3.000
 TE2  HBIA  CBI  CBE   109.81  3.000
 TE2  HBI   CBI  CBE   110.25  3.000
 TE2  CBQ   CBI  CBE   113.71  3.000
 TE2  HBJA  CBJ  HBJ   106.21  3.000
 TE2  HBJA  CBJ  CBO   107.45  3.000
 TE2  HBJ   CBJ  CBO   110.60  3.000
 TE2  HBJA  CBJ  CBK   109.58  3.000
 TE2  HBJ   CBJ  CBK   110.28  3.000
 TE2  CBO   CBJ  CBK   112.47  3.000
 TE2  HBKA  CBK  HBK   107.10  3.000
 TE2  HBKA  CBK  CBU   109.76  3.000
 TE2  HBK   CBK  CBU   109.68  3.000
 TE2  HBKA  CBK  CBJ   109.71  3.000
 TE2  HBK   CBK  CBJ   109.61  3.000
 TE2  CBU   CBK  CBJ   110.90  3.000
 TE2  HNBL  NBL  CBO   118.44  3.000
 TE2  HNBL  NBL  CBF   117.56  3.000
 TE2  CBO   NBL  CBF   123.63  3.000
 TE2  HNBM  NBM  CBS   111.14  3.000
 TE2  HNBM  NBM  CBG   110.58  3.000
 TE2  CBS   NBM  CBG   117.66  3.000
 TE2  NBL   CBO  CBJ   114.96  3.000
 TE2  NBL   CBO  OAH   123.03  3.000
 TE2  CBJ   CBO  OAH   122.00  3.000
 TE2  CBS   CBP  CBH   113.80  3.000
 TE2  CBS   CBP  CAK   127.07  3.000
 TE2  CBH   CBP  CAK   119.13  3.000
 TE2  CBS   CBQ  CBI   122.95  3.000
 TE2  CBS   CBQ  CAL   121.57  3.000
 TE2  CBI   CBQ  CAL   115.48  3.000
 TE2  NOP   CBR  CCB   107.95  3.000
 TE2  NOP   CBR  CAM   122.37  3.000
 TE2  CCB   CBR  CAM   129.67  3.000
 TE2  CBQ   CBS  CBP   121.10  3.000
 TE2  CBQ   CBS  NBM   120.99  3.000
 TE2  CBP   CBS  NBM   117.91  3.000
 TE2  CCC   CBT  NCA   107.99  3.000
 TE2  NCA   CBT  CAN   128.45  3.000
 TE2  CCC   CBT  CAN   123.44  3.000
 TE2  CBK   CBU  CAU   120.74  3.000
 TE2  CBK   CBU  CAT   120.54  3.000
 TE2  CAU   CBU  CAT   118.69  3.000
 TE2  SCD   CBV  CAX   120.00  3.000
 TE2  SCD   CBV  CAW   118.89  3.000
 TE2  CAX   CBV  CAW   121.10  3.000
 TE2  NOP   CBW  CBY   109.43  3.000
 TE2  NOP   CBW  CAS   129.41  3.000
 TE2  CBY   CBW  CAS   121.16  3.000
 TE2  NCA   CBX  CBZ   110.20  3.000
 TE2  CBZ   CBX  CAV   121.29  3.000
 TE2  NCA   CBX  CAV   128.51  3.000
 TE2  CCB   CBY  CBW   109.39  3.000
 TE2  CCB   CBY  CAY   130.13  3.000
 TE2  CBW   CBY  CAY   120.48  3.000
 TE2  CCC   CBZ  CBX   109.22  3.000
 TE2  CCC   CBZ  CAZ   130.41  3.000
 TE2  CBX   CBZ  CAZ   120.37  3.000
 TE2  CBX   NCA  CBT   110.61  3.000
 TE2  CBX   NCA  CAB   122.15  3.000
 TE2  CBT   NCA  CAB   126.04  3.000
 TE2  CBY   CCB  CBR   101.52  3.000
 TE2  CBY   CCB  CAD   110.14  3.000
 TE2  CBR   CCB  CAD   111.91  3.000
 TE2  CBY   CCB  CAC   109.60  3.000
 TE2  CBR   CCB  CAC   112.17  3.000
 TE2  CAD   CCB  CAC   111.09  3.000
 TE2  CBZ   CCC  CBT   101.63  3.000
 TE2  CBZ   CCC  CAF   111.15  3.000
 TE2  CBT   CCC  CAF   111.01  3.000
 TE2  CBZ   CCC  CAE   111.29  3.000
 TE2  CBT   CCC  CAE   111.22  3.000
 TE2  CAF   CCC  CAE   110.29  3.000
 TE2  CBV   SCD  OAJ   107.95  3.000
 TE2  CBV   SCD  OAI   109.66  3.000
 TE2  OAJ   SCD  OAI   118.04  3.000
 TE2  CBV   SCD  NAG   101.18  3.000
 TE2  OAJ   SCD  NAG   112.98  3.000
 TE2  OAI   SCD  NAG   105.71  3.000
 TE2  CBW   NOP  CBR   111.63  3.000
 TE2  CBW   NOP  CAA   125.06  3.000
 TE2  CBR   NOP  CAA   123.28  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
 TE2  CONST_01  CBY   CAY  CAQ  CAO     0.00   0.0  0
 TE2  CONST_02  CBY   CBW  CAS  CAO     0.00   0.0  0
 TE2  CONST_03  CBZ   CBX  CAV  CAP     0.00   0.0  0
 TE2  CONST_04  CBZ   CAZ  CAR  CAP     0.00   0.0  0
 TE2  CONST_05  CBW   CAS  CAO  CAQ     0.00   0.0  0
 TE2  CONST_06  CBW   CBY  CAY  CAQ     0.00   0.0  0
 TE2  CONST_07  CBX   CAV  CAP  CAR     0.00   0.0  0
 TE2  CONST_08  CBX   CBZ  CAZ  CAR     0.00   0.0  0
 TE2  CONST_09  CAY   CAQ  CAO  CAS     0.00   0.0  0
 TE2  CONST_10  CAY   CBY  CBW  CAS     0.00   0.0  0
 TE2  CONST_11  CAX   CAU  CBU  CAT     0.00   0.0  0
 TE2  CONST_12  CAX   CBV  CAW  CAT     0.00   0.0  0
 TE2  CONST_13  CAW   CAT  CBU  CAU     0.00   0.0  0
 TE2  CONST_14  CAW   CBV  CAX  CAU     0.00   0.0  0
 TE2  CONST_15  CAZ   CAR  CAP  CAV     0.00   0.0  0
 TE2  CONST_16  CAZ   CBZ  CBX  CAV     0.00   0.0  0
 TE2  CONST_17  CBV   CAW  CAT  CBU     0.00   0.0  0
 TE2  CONST_18  CBV   CAX  CAU  CBU     0.00   0.0  0
 TE2  CONST_19  SCD   CBV  CAW  CAT   180.00   0.0  0
 TE2  CONST_20  SCD   CBV  CAX  CAU   180.00   0.0  0
 TE2  CONST_21  CBK   CBU  CAT  CAW   180.00   0.0  0
 TE2  CONST_22  CBK   CBU  CAU  CAX   180.00   0.0  0
 TE2  CONST_23  HAY   CAY  CAQ  CAO   180.00   0.0  0
 TE2  CONST_24  HAZ   CAZ  CAR  CAP   180.00   0.0  0
 TE2  CONST_25  HAS   CAS  CAO  CAQ   180.00   0.0  0
 TE2  CONST_26  HAV   CAV  CAP  CAR   180.00   0.0  0
 TE2  CONST_27  HAQ   CAQ  CAO  CAS   180.00   0.0  0
 TE2  CONST_28  HAU   CAU  CBU  CAT   180.00   0.0  0
 TE2  CONST_29  HAT   CAT  CBU  CAU   180.00   0.0  0
 TE2  CONST_30  HAR   CAR  CAP  CAV   180.00   0.0  0
 TE2  CONST_31  HAX   CAX  CBV  CAW   180.00   0.0  0
 TE2  CONST_32  HAW   CAW  CBV  CAX   180.00   0.0  0
 TE2  CONST_33  HAO   CAO  CAQ  CAY   180.00   0.0  0
 TE2  CONST_34  HAP   CAP  CAR  CAZ   180.00   0.0  0
 TE2  CONST_35  CBF   NBL  CBO  OAH     0.00   0.0  0
 TE2  CONST_36  CBJ   CBO  NBL  CBF   180.00   0.0  0
 TE2  CONST_37  HNBL  NBL  CBO  OAH   180.00   0.0  0
 TE2  Var_01    CBR   NOP  CBW  CAS  -178.13  30.0  1
 TE2  Var_02    CBT   NCA  CBX  CAV  -175.38  30.0  1
 TE2  Var_03    CBR   CCB  CBY  CAY   178.74  30.0  1
 TE2  Var_04    CBT   CCC  CBZ  CAZ   177.34  30.0  1
 TE2  Var_05    CBS   CBP  CBH  CBE    50.21  30.0  1
 TE2  Var_06    CBS   CBQ  CBI  CBE    -4.75  30.0  1
 TE2  Var_07    CBQ   CBI  CBE  CBH    39.01  30.0  1
 TE2  Var_08    CBQ   CBS  CBP  CBH   -15.85  30.0  1
 TE2  Var_09    CBP   CBH  CBE  CBI   -61.64  30.0  1
 TE2  Var_10    CBP   CBS  CBQ  CBI    -7.80  30.0  1
 TE2  Var_11    CCB   CBR  NOP  CBW    -2.76  30.0  1
 TE2  Var_12    CCC   CBT  NCA  CBX    -6.18  30.0  1
 TE2  Var_13    NOP   CBR  CCB  CBY     2.52  30.0  1
 TE2  Var_14    NCA   CBT  CCC  CBZ     5.36  30.0  1
 TE2  Var_15    CAW   CBV  SCD  NAG    69.53  30.0  1
 TE2  Var_16    CBH   CBP  CAK  CAM   175.05  30.0  2
 TE2  Var_17    CBI   CBQ  CAL  CAN  -108.15  30.0  1
 TE2  Var_18    CBJ   CBK  CBU  CAT    87.22  30.0  3
 TE2  Var_19    CBR   CAM  CAK  CBP   172.70  30.0  2
 TE2  Var_20    CBT   CAN  CAL  CBQ  -120.33  30.0  3
 TE2  Var_21    HAC   CAC  CCB  CBR   173.71  30.0  3
 TE2  Var_22    HAD   CAD  CCB  CBR  -174.07  30.0  3
 TE2  Var_23    HAA   CAA  NOP  CBR  -174.31  30.0  3
 TE2  Var_24    HAE   CAE  CCC  CBT   -65.46  30.0  3
 TE2  Var_25    HAF   CAF  CCC  CBT  -175.50  30.0  3
 TE2  Var_26    HAB   CAB  NCA  CBT    93.89  30.0  3
 TE2  Var_27    CBS   NBM  CBG  CBD  -177.81  30.0  3
 TE2  Var_28    CBU   CBK  CBJ  CBO   178.32  30.0  2
 TE2  Var_29    HNAG  NAG  SCD  CBV  -162.02  30.0  3
 TE2  Var_30    CBK   CBJ  CBO  OAH   -35.78  30.0  1
 TE2  Var_31    NBL   CBF  CBC  CBA  -179.17  30.0  3
 TE2  Var_32    CBG   CBD  CBB  CBA  -179.57  30.0  3
 TE2  Var_33    CBF   CBC  CBA  CBB  -179.72  30.0  1
 TE2  Var_34    NBM   CBG  CBD  CBB   179.73  30.0  2
 TE2  Var_35    CBD   CBB  CBA  CBC  -179.75  30.0  3
 TE2  Var_36    CBO   NBL  CBF  CBC   -84.35  30.0  1

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
 TE2  plan-1  CAT   0.020
 TE2  plan-1  CAU   0.020
 TE2  plan-1  CAW   0.020
 TE2  plan-1  CAX   0.020
 TE2  plan-1  CBK   0.020
 TE2  plan-1  CBU   0.020
 TE2  plan-1  CBV   0.020
 TE2  plan-1  SCD   0.020
 TE2  plan-1  HAT   0.020
 TE2  plan-1  HAU   0.020
 TE2  plan-1  HAW   0.020
 TE2  plan-1  HAX   0.020
 TE2  plan-2  CAP   0.020
 TE2  plan-2  CAR   0.020
 TE2  plan-2  CAV   0.020
 TE2  plan-2  CAZ   0.020
 TE2  plan-2  CBX   0.020
 TE2  plan-2  CBZ   0.020
 TE2  plan-2  NCA   0.020
 TE2  plan-2  CCC   0.020
 TE2  plan-2  HAP   0.020
 TE2  plan-2  HAR   0.020
 TE2  plan-2  HAV   0.020
 TE2  plan-2  HAZ   0.020
 TE2  plan-3  CAO   0.020
 TE2  plan-3  CAQ   0.020
 TE2  plan-3  CAS   0.020
 TE2  plan-3  CAY   0.020
 TE2  plan-3  CBW   0.020
 TE2  plan-3  CBY   0.020
 TE2  plan-3  CCB   0.020
 TE2  plan-3  NOP   0.020
 TE2  plan-3  HAO   0.020
 TE2  plan-3  HAQ   0.020
 TE2  plan-3  HAS   0.020
 TE2  plan-3  HAY   0.020
 TE2  plan-4  OAH   0.020
 TE2  plan-4  CBF   0.020
 TE2  plan-4  CBJ   0.020
 TE2  plan-4  NBL   0.020
 TE2  plan-4  CBO   0.020
 TE2  plan-4  HNBL  0.020
 TE2  plan-5  CAB   0.020
 TE2  plan-5  CBT   0.020
 TE2  plan-5  CBX   0.020
 TE2  plan-5  NCA   0.020
 TE2  plan-6  CAA   0.020
 TE2  plan-6  CBR   0.020
 TE2  plan-6  CBW   0.020
 TE2  plan-6  NOP   0.020

