# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 20:17:52 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(OC[C@H](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8
#
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
 17X  17X  '(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate'  ligand  90  48  .  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_17X
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
 17X  CAI  C  CR16  0  -0.277   3.3101   2.8289  -1.1951
 17X  CAJ  C  CR16  0  -0.238   2.7819   3.2827  -2.3939
 17X  CAK  C  CR16  0  -0.264   3.0224   2.5832  -3.5702
 17X  CAL  C  CR16  0  -0.238   3.7935   1.4307  -3.5341
 17X  CAM  C  CR16  0  -0.281   4.3243   0.9776  -2.3321
 17X  CAH  C  CR6   0   0.049   4.0872   1.6737  -1.1524
 17X  CAG  C  CH2   0  -0.380   4.6428   1.2269   0.1808
 17X  NAD  N  NR5   0  -0.565   5.1364  -0.1271   0.2116
 17X  CAC  C  CR56  0   0.333   6.4279  -0.5014  -0.0863
 17X  CAF  C  CR16  0  -0.312   7.4865   0.1935  -0.6501
 17X  CAE  C  CR16  0  -0.283   8.6810  -0.4993  -0.7980
 17X  CAX  C  CR16  0  -0.272   8.7998  -1.8356  -0.4016
 17X  CAW  C  CR16  0  -0.344   7.7315  -2.5210   0.1591
 17X  CAV  C  CR56  0   0.157   6.5277  -1.8411   0.3181
 17X  NAY  N  N     0  -0.512   5.3251  -2.2698   0.8268
 17X  CAB  C  CR5   0   0.684   4.5289  -1.2358   0.7521
 17X  NAA  N  NT    0  -0.521   3.2383  -1.1944   1.2053
 17X  CAR  C  CH2   0  -0.325   2.1947  -0.8198   0.2502
 17X  CAQ  C  CH2   0  -0.439   0.9368  -0.4051   0.9815
 17X  CAN  C  CH2   0  -0.296   2.8387  -2.2953   2.0736
 17X  CAO  C  CH2   0  -0.430   1.5650  -1.9474   2.8323
 17X  CAP  C  CH1   0  -0.398   0.4533  -1.5586   1.8689
 17X  CAS  C  C     0   0.626  -0.8246  -1.1585   2.5577
 17X  OAT  O  O     0  -0.441  -0.9346  -0.8364   3.7134
 17X  OAU  O  O2    0  -0.454  -1.8390  -1.1564   1.6974
 17X  CBP  C  CH2   0  -0.161  -3.0774  -0.5802   2.0916
 17X  CBO  C  CH1   0  -0.145  -3.9427  -0.4236   0.8479
 17X  CBQ  C  CH1   0  -0.287  -4.4221  -1.7345   0.2151
 17X  CBR  C  CH2   0  -0.422  -5.2153  -1.4842  -1.0685
 17X  CBS  C  CH2   0  -0.290  -5.7501  -2.7897  -1.6358
 17X  NBV  N  NH1   0  -0.594  -6.5842  -3.4567  -0.6548
 17X  CBT  C  CH2   0  -0.290  -5.8368  -3.7866   0.5432
 17X  CBU  C  CH2   0  -0.422  -5.2944  -2.5227   1.1953
 17X  NBH  N  NR5   0  -0.554  -3.2830   0.4789  -0.1002
 17X  CBD  C  CR56  0   0.328  -2.2210   0.1946  -0.9416
 17X  CBE  C  CR16  0  -0.298  -1.6662  -0.9856  -1.4355
 17X  CAZ  C  CR16  0  -0.271  -0.5763  -0.8734  -2.2801
 17X  CBA  C  CR16  0  -0.263  -0.0330   0.3718  -2.6267
 17X  CBB  C  CR16  0  -0.335  -0.5909   1.5412  -2.1509
 17X  CBC  C  CR56  0   0.129  -1.6998   1.4457  -1.3096
 17X  NBF  N  N     0  -0.464  -2.4218   2.4508  -0.7192
 17X  CBG  C  CR5   0   0.432  -3.3404   1.8495  -0.0179
 17X  CBI  C  CR6   0  -0.010  -4.3432   2.5825   0.7676
 17X  CBJ  C  CR16  0  -0.278  -3.9215   3.5909   1.6324
 17X  CBK  C  CR16  0  -0.242  -4.8506   4.3286   2.3508
 17X  CBL  C  CR16  0  -0.252  -6.2078   4.0711   2.2071
 17X  CBM  C  CR16  0  -0.244  -6.6345   3.0760   1.3371
 17X  CBN  C  CR16  0  -0.288  -5.7079   2.3359   0.6186
 17X  H1   H  HCR6  0   0.252   3.1113   3.3747  -0.2796
 17X  H2   H  HCR6  0   0.256   2.1756   4.1794  -2.4090
 17X  H3   H  HCR6  0   0.257   2.6076   2.9325  -4.5068
 17X  H4   H  HCR6  0   0.257   3.9836   0.8769  -4.4445
 17X  H5   H  HCR6  0   0.254   4.9172   0.0715  -2.3264
 17X  H6   H  HCH2  0   0.294   5.4639   1.8868   0.4742
 17X  H7   H  HCH2  0   0.287   3.8858   1.3318   0.9602
 17X  H8   H  HCR6  0   0.264   7.3953   1.2254  -0.9657
 17X  H9   H  HCR6  0   0.252   9.5352   0.0042  -1.2309
 17X  H10  H  HCR6  0   0.249   9.7461  -2.3436  -0.5362
 17X  H11  H  HCR6  0   0.249   7.8305  -3.5549   0.4648
 17X  H12  H  HCH2  0   0.279   2.5284  -0.0023  -0.3824
 17X  H13  H  HCH2  0   0.235   1.9743  -1.6638  -0.4191
 17X  H14  H  HCH2  0   0.237   1.1460   0.4762   1.5957
 17X  H15  H  HCH2  0   0.283   0.1815  -0.1324   0.2485
 17X  H16  H  HCH2  0   0.220   2.6875  -3.2157   1.4935
 17X  H17  H  HCH2  0   0.258   3.6422  -2.4913   2.7816
 17X  H18  H  HCH2  0   0.251   1.2769  -2.8126   3.4323
 17X  H19  H  HCH2  0   0.235   1.7643  -1.1240   3.5221
 17X  H20  H  HCH1  0   0.269   0.2269  -2.4067   1.2121
 17X  H21  H  HCH2  0   0.257  -3.5820  -1.2060   2.8297
 17X  H22  H  HCH2  0   0.254  -2.9127   0.3993   2.5482
 17X  H23  H  HCH1  0   0.284  -4.8404   0.0942   1.1919
 17X  H24  H  HCH1  0   0.244  -3.5653  -2.3698  -0.0287
 17X  H25  H  HCH2  0   0.222  -6.0522  -0.8096  -0.8568
 17X  H26  H  HCH2  0   0.242  -4.6007  -0.9933  -1.8250
 17X  H27  H  HCH2  0   0.235  -6.3438  -2.5879  -2.5294
 17X  H28  H  HCH2  0   0.187  -4.8929  -3.4067  -1.9555
 17X  H29  H  HNH1  0   0.352  -6.9703  -4.3014  -1.0554
 17X  H31  H  HCH2  0   0.235  -6.4979  -4.3024   1.2425
 17X  H32  H  HCH2  0   0.189  -4.9944  -4.4698   0.3425
 17X  H33  H  HCH2  0   0.242  -4.7322  -2.8089   2.0865
 17X  H34  H  HCH2  0   0.222  -6.1319  -1.9004   1.5281
 17X  H35  H  HCR6  0   0.266  -2.0356  -1.9632  -1.1673
 17X  H36  H  HCR6  0   0.254  -0.1216  -1.7759  -2.6670
 17X  H37  H  HCR6  0   0.251   0.8352   0.4155  -3.2713
 17X  H38  H  HCR6  0   0.248  -0.1796   2.5079  -2.4107
 17X  H39  H  HCR6  0   0.259  -2.8641   3.7926   1.7448
 17X  H40  H  HCR6  0   0.264  -4.5135   5.1063   3.0235
 17X  H41  H  HCR6  0   0.264  -6.9308   4.6477   2.7688
 17X  H42  H  HCR6  0   0.264  -7.6908   2.8791   1.2103
 17X  H43  H  HCR6  0   0.271  -6.0520   1.5793  -0.0764

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
 17X  CAW  CAX  aromatic  1.388  0.020  1.388
 17X  CAW  CAV  aromatic  1.392  0.020  1.392
 17X  CAX  CAE  aromatic  1.399  0.020  1.399
 17X  NAY  CAV  aromatic  1.374  0.020  1.374
 17X  NAY  CAB  aromatic  1.307  0.020  1.307
 17X  CAV  CAC  aromatic  1.403  0.020  1.403
 17X  CAN  CAO  single    1.523  0.020  1.523
 17X  CAN  NAA  single    1.458  0.020  1.458
 17X  CAE  CAF  aromatic  1.389  0.020  1.389
 17X  CAO  CAP  single    1.522  0.020  1.522
 17X  CAB  NAA  single    1.368  0.020  1.368
 17X  CAB  NAD  aromatic  1.375  0.020  1.375
 17X  NAA  CAR  single    1.463  0.020  1.463
 17X  CBT  CBU  single    1.522  0.020  1.522
 17X  CBT  NBV  single    1.450  0.020  1.450
 17X  CAC  CAF  aromatic  1.386  0.020  1.386
 17X  CAC  NAD  aromatic  1.377  0.020  1.377
 17X  CBU  CBQ  single    1.531  0.020  1.531
 17X  CAP  CAS  single    1.506  0.020  1.506
 17X  CAP  CAQ  single    1.534  0.020  1.534
 17X  NAD  CAG  single    1.442  0.020  1.442
 17X  OAU  CBP  single    1.422  0.020  1.422
 17X  OAU  CAS  single    1.330  0.020  1.330
 17X  CAR  CAQ  single    1.513  0.020  1.513
 17X  CBP  CBO  single    1.523  0.020  1.523
 17X  NBV  CBS  single    1.450  0.020  1.450
 17X  CAS  OAT  double    1.205  0.020  1.205
 17X  CBQ  CBO  single    1.533  0.020  1.533
 17X  CBQ  CBR  single    1.530  0.020  1.530
 17X  CBS  CBR  single    1.521  0.020  1.521
 17X  CBO  NBH  single    1.466  0.020  1.466
 17X  CAG  CAH  single    1.512  0.020  1.512
 17X  CAI  CAH  aromatic  1.393  0.020  1.393
 17X  CAI  CAJ  aromatic  1.386  0.020  1.386
 17X  CBE  CAZ  aromatic  1.383  0.020  1.383
 17X  CBE  CBD  aromatic  1.395  0.020  1.395
 17X  CAZ  CBA  aromatic  1.402  0.020  1.402
 17X  CAH  CAM  aromatic  1.390  0.020  1.390
 17X  CAJ  CAK  aromatic  1.390  0.020  1.390
 17X  NBH  CBD  aromatic  1.384  0.020  1.384
 17X  NBH  CBG  aromatic  1.374  0.020  1.374
 17X  CBD  CBC  aromatic  1.404  0.020  1.404
 17X  CBA  CBB  aromatic  1.380  0.020  1.380
 17X  CAM  CAL  aromatic  1.390  0.020  1.390
 17X  CAK  CAL  aromatic  1.387  0.020  1.387
 17X  CBC  CBB  aromatic  1.395  0.020  1.395
 17X  CBC  NBF  aromatic  1.371  0.020  1.371
 17X  CBG  CBI  single    1.470  0.020  1.470
 17X  CBG  NBF  aromatic  1.303  0.020  1.303
 17X  CBN  CBI  aromatic  1.395  0.020  1.395
 17X  CBN  CBM  aromatic  1.387  0.020  1.387
 17X  CBI  CBJ  aromatic  1.394  0.020  1.394
 17X  CBM  CBL  aromatic  1.389  0.020  1.389
 17X  CBJ  CBK  aromatic  1.387  0.020  1.387
 17X  CBL  CBK  aromatic  1.389  0.020  1.389
 17X  CAI  H1   single    0.930  0.020  1.080
 17X  CAJ  H2   single    0.930  0.020  1.080
 17X  CAK  H3   single    0.930  0.020  1.080
 17X  CAL  H4   single    0.930  0.020  1.080
 17X  CAM  H5   single    0.930  0.020  1.080
 17X  CAG  H6   single    0.970  0.020  1.090
 17X  CAG  H7   single    0.970  0.020  1.090
 17X  CAF  H8   single    0.930  0.020  1.080
 17X  CAE  H9   single    0.930  0.020  1.080
 17X  CAX  H10  single    0.930  0.020  1.080
 17X  CAW  H11  single    0.930  0.020  1.080
 17X  CAR  H12  single    0.970  0.020  1.090
 17X  CAR  H13  single    0.970  0.020  1.090
 17X  CAQ  H14  single    0.970  0.020  1.090
 17X  CAQ  H15  single    0.970  0.020  1.090
 17X  CAN  H16  single    0.970  0.020  1.090
 17X  CAN  H17  single    0.970  0.020  1.090
 17X  CAO  H18  single    0.970  0.020  1.090
 17X  CAO  H19  single    0.970  0.020  1.090
 17X  CAP  H20  single    0.970  0.020  1.090
 17X  CBP  H21  single    0.970  0.020  1.090
 17X  CBP  H22  single    0.970  0.020  1.090
 17X  CBO  H23  single    0.970  0.020  1.090
 17X  CBQ  H24  single    0.970  0.020  1.090
 17X  CBR  H25  single    0.970  0.020  1.090
 17X  CBR  H26  single    0.970  0.020  1.090
 17X  CBS  H27  single    0.970  0.020  1.090
 17X  CBS  H28  single    0.970  0.020  1.090
 17X  NBV  H29  single    0.890  0.020  1.040
 17X  CBT  H31  single    0.970  0.020  1.090
 17X  CBT  H32  single    0.970  0.020  1.090
 17X  CBU  H33  single    0.970  0.020  1.090
 17X  CBU  H34  single    0.970  0.020  1.090
 17X  CBE  H35  single    0.930  0.020  1.080
 17X  CAZ  H36  single    0.930  0.020  1.080
 17X  CBA  H37  single    0.930  0.020  1.080
 17X  CBB  H38  single    0.930  0.020  1.080
 17X  CBJ  H39  single    0.930  0.020  1.080
 17X  CBK  H40  single    0.930  0.020  1.080
 17X  CBL  H41  single    0.930  0.020  1.080
 17X  CBM  H42  single    0.930  0.020  1.080
 17X  CBN  H43  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
 17X  H1   CAI  CAH  119.60  3.000
 17X  H1   CAI  CAJ  119.70  3.000
 17X  CAH  CAI  CAJ  120.70  3.000
 17X  H2   CAJ  CAK  120.14  3.000
 17X  H2   CAJ  CAI  119.77  3.000
 17X  CAK  CAJ  CAI  120.09  3.000
 17X  H3   CAK  CAL  120.25  3.000
 17X  H3   CAK  CAJ  120.25  3.000
 17X  CAL  CAK  CAJ  119.50  3.000
 17X  H4   CAL  CAM  119.57  3.000
 17X  H4   CAL  CAK  120.05  3.000
 17X  CAM  CAL  CAK  120.38  3.000
 17X  H5   CAM  CAH  120.53  3.000
 17X  H5   CAM  CAL  119.11  3.000
 17X  CAH  CAM  CAL  120.36  3.000
 17X  CAG  CAH  CAM  122.52  3.000
 17X  CAM  CAH  CAI  118.97  3.000
 17X  CAG  CAH  CAI  118.50  3.000
 17X  H7   CAG  H6   105.74  3.000
 17X  H7   CAG  NAD  108.21  3.000
 17X  H6   CAG  NAD  107.70  3.000
 17X  H7   CAG  CAH  110.27  3.000
 17X  H6   CAG  CAH  109.53  3.000
 17X  NAD  CAG  CAH  114.98  3.000
 17X  CAB  NAD  CAC  106.28  3.000
 17X  CAC  NAD  CAG  124.87  3.000
 17X  CAB  NAD  CAG  127.91  3.000
 17X  CAV  CAC  CAF  122.80  3.000
 17X  CAF  CAC  NAD  131.90  3.000
 17X  CAV  CAC  NAD  105.30  3.000
 17X  H8   CAF  CAE  121.11  3.000
 17X  H8   CAF  CAC  122.14  3.000
 17X  CAE  CAF  CAC  116.75  3.000
 17X  H9   CAE  CAX  119.40  3.000
 17X  H9   CAE  CAF  119.31  3.000
 17X  CAX  CAE  CAF  121.29  3.000
 17X  H10  CAX  CAW  119.44  3.000
 17X  H10  CAX  CAE  119.16  3.000
 17X  CAW  CAX  CAE  121.40  3.000
 17X  H11  CAW  CAV  120.89  3.000
 17X  H11  CAW  CAX  121.03  3.000
 17X  CAV  CAW  CAX  118.08  3.000
 17X  NAY  CAV  CAW  130.30  3.000
 17X  NAY  CAV  CAC  110.02  3.000
 17X  CAW  CAV  CAC  119.68  3.000
 17X  CAB  NAY  CAV  105.37  3.000
 17X  NAA  CAB  NAY  125.41  3.000
 17X  NAA  CAB  NAD  121.50  3.000
 17X  NAY  CAB  NAD  113.02  3.000
 17X  CAN  NAA  CAR  112.74  3.000
 17X  CAR  NAA  CAB  117.66  3.000
 17X  CAN  NAA  CAB  115.65  3.000
 17X  H13  CAR  H12  106.55  3.000
 17X  H13  CAR  CAQ  109.76  3.000
 17X  H12  CAR  CAQ  109.30  3.000
 17X  H13  CAR  NAA  110.10  3.000
 17X  H12  CAR  NAA  110.71  3.000
 17X  CAQ  CAR  NAA  110.34  3.000
 17X  H15  CAQ  H14  108.01  3.000
 17X  H15  CAQ  CAP  111.09  3.000
 17X  H14  CAQ  CAP  109.95  3.000
 17X  H15  CAQ  CAR  108.69  3.000
 17X  H14  CAQ  CAR  109.46  3.000
 17X  CAP  CAQ  CAR  109.61  3.000
 17X  H17  CAN  H16  107.11  3.000
 17X  H17  CAN  CAO  109.54  3.000
 17X  H16  CAN  CAO  109.84  3.000
 17X  H17  CAN  NAA  108.72  3.000
 17X  H16  CAN  NAA  110.85  3.000
 17X  CAO  CAN  NAA  110.69  3.000
 17X  H19  CAO  H18  107.36  3.000
 17X  H19  CAO  CAP  109.91  3.000
 17X  H18  CAO  CAP  110.96  3.000
 17X  H19  CAO  CAN  109.52  3.000
 17X  H18  CAO  CAN  108.27  3.000
 17X  CAP  CAO  CAN  110.74  3.000
 17X  H20  CAP  CAS  107.72  3.000
 17X  H20  CAP  CAO  109.42  3.000
 17X  CAS  CAP  CAO  113.47  3.000
 17X  H20  CAP  CAQ  107.48  3.000
 17X  CAS  CAP  CAQ  109.42  3.000
 17X  CAO  CAP  CAQ  109.16  3.000
 17X  OAU  CAS  OAT  123.39  3.000
 17X  OAT  CAS  CAP  125.97  3.000
 17X  OAU  CAS  CAP  110.59  3.000
 17X  CBP  OAU  CAS  119.06  3.000
 17X  H22  CBP  H21  107.51  3.000
 17X  H22  CBP  CBO  109.54  3.000
 17X  H21  CBP  CBO  110.40  3.000
 17X  H22  CBP  OAU  110.35  3.000
 17X  H21  CBP  OAU  110.97  3.000
 17X  CBO  CBP  OAU  108.07  3.000
 17X  H23  CBO  NBH  106.37  3.000
 17X  H23  CBO  CBQ  106.17  3.000
 17X  NBH  CBO  CBQ  113.60  3.000
 17X  H23  CBO  CBP  104.98  3.000
 17X  NBH  CBO  CBP  109.62  3.000
 17X  CBQ  CBO  CBP  115.27  3.000
 17X  H24  CBQ  CBU  106.85  3.000
 17X  H24  CBQ  CBR  108.31  3.000
 17X  CBU  CBQ  CBR  109.03  3.000
 17X  H24  CBQ  CBO  110.10  3.000
 17X  CBR  CBQ  CBO  111.64  3.000
 17X  CBU  CBQ  CBO  110.75  3.000
 17X  H26  CBR  H25  106.69  3.000
 17X  H26  CBR  CBS  109.00  3.000
 17X  H25  CBR  CBS  109.40  3.000
 17X  H26  CBR  CBQ  111.30  3.000
 17X  H25  CBR  CBQ  109.56  3.000
 17X  CBS  CBR  CBQ  110.79  3.000
 17X  H28  CBS  H27  106.78  3.000
 17X  H28  CBS  NBV  112.68  3.000
 17X  H27  CBS  NBV  109.02  3.000
 17X  H28  CBS  CBR  108.36  3.000
 17X  H27  CBS  CBR  109.75  3.000
 17X  NBV  CBS  CBR  110.17  3.000
 17X  H29  NBV  CBT  109.51  3.000
 17X  H29  NBV  CBS  109.62  3.000
 17X  CBT  NBV  CBS  111.54  3.000
 17X  H32  CBT  H31  106.64  3.000
 17X  H32  CBT  CBU  108.67  3.000
 17X  H31  CBT  CBU  109.49  3.000
 17X  H32  CBT  NBV  112.60  3.000
 17X  H31  CBT  NBV  108.94  3.000
 17X  CBU  CBT  NBV  110.41  3.000
 17X  H34  CBU  H33  107.13  3.000
 17X  H34  CBU  CBT  109.24  3.000
 17X  H33  CBU  CBT  108.39  3.000
 17X  H34  CBU  CBQ  109.74  3.000
 17X  H33  CBU  CBQ  111.36  3.000
 17X  CBT  CBU  CBQ  110.88  3.000
 17X  CBG  NBH  CBD  105.86  3.000
 17X  CBG  NBH  CBO  123.81  3.000
 17X  CBD  NBH  CBO  127.73  3.000
 17X  CBC  CBD  CBE  120.90  3.000
 17X  CBC  CBD  NBH  105.13  3.000
 17X  CBE  CBD  NBH  133.97  3.000
 17X  H35  CBE  CAZ  119.67  3.000
 17X  H35  CBE  CBD  122.86  3.000
 17X  CAZ  CBE  CBD  117.45  3.000
 17X  H36  CAZ  CBA  119.30  3.000
 17X  H36  CAZ  CBE  118.80  3.000
 17X  CBA  CAZ  CBE  121.89  3.000
 17X  H37  CBA  CBB  119.70  3.000
 17X  H37  CBA  CAZ  119.60  3.000
 17X  CBB  CBA  CAZ  120.70  3.000
 17X  H38  CBB  CBC  120.53  3.000
 17X  H38  CBB  CBA  121.36  3.000
 17X  CBC  CBB  CBA  118.11  3.000
 17X  NBF  CBC  CBB  128.90  3.000
 17X  NBF  CBC  CBD  110.17  3.000
 17X  CBB  CBC  CBD  120.93  3.000
 17X  CBG  NBF  CBC  105.35  3.000
 17X  CBI  CBG  NBF  122.59  3.000
 17X  NBF  CBG  NBH  113.49  3.000
 17X  CBI  CBG  NBH  123.92  3.000
 17X  CBN  CBI  CBJ  119.36  3.000
 17X  CBJ  CBI  CBG  119.08  3.000
 17X  CBN  CBI  CBG  121.49  3.000
 17X  H39  CBJ  CBK  120.10  3.000
 17X  H39  CBJ  CBI  119.67  3.000
 17X  CBK  CBJ  CBI  120.24  3.000
 17X  H40  CBK  CBL  120.13  3.000
 17X  H40  CBK  CBJ  119.71  3.000
 17X  CBL  CBK  CBJ  120.16  3.000
 17X  H41  CBL  CBM  120.10  3.000
 17X  H41  CBL  CBK  120.03  3.000
 17X  CBM  CBL  CBK  119.86  3.000
 17X  H42  CBM  CBN  119.64  3.000
 17X  H42  CBM  CBL  120.25  3.000
 17X  CBN  CBM  CBL  120.11  3.000
 17X  H43  CBN  CBM  119.53  3.000
 17X  H43  CBN  CBI  120.18  3.000
 17X  CBM  CBN  CBI  120.27  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
 17X  CONST_01  CAL  CAM  CAH  CAI     0.00   0.0  0
 17X  CONST_02  CAL  CAK  CAJ  CAI     0.00   0.0  0
 17X  CONST_03  CAM  CAH  CAI  CAJ     0.00   0.0  0
 17X  CONST_04  CAM  CAL  CAK  CAJ     0.00   0.0  0
 17X  CONST_05  CAH  CAI  CAJ  CAK     0.00   0.0  0
 17X  CONST_06  CAH  CAM  CAL  CAK     0.00   0.0  0
 17X  CONST_07  CAV  NAY  CAB  NAD     0.00   0.0  0
 17X  CONST_08  CAW  CAV  CAC  NAD   180.00   0.0  0
 17X  CONST_09  NAY  CAV  CAC  NAD     0.00   0.0  0
 17X  CONST_10  CAE  CAF  CAC  NAD   180.00   0.0  0
 17X  CONST_11  CAX  CAW  CAV  CAC     0.00   0.0  0
 17X  CONST_12  CAB  NAY  CAV  CAC     0.00   0.0  0
 17X  CONST_13  CAX  CAE  CAF  CAC     0.00   0.0  0
 17X  CONST_14  NAY  CAB  NAD  CAC     0.00   0.0  0
 17X  CONST_15  CAW  CAX  CAE  CAF     0.00   0.0  0
 17X  CONST_16  CAW  CAV  CAC  CAF     0.00   0.0  0
 17X  CONST_17  NAY  CAV  CAC  CAF   180.00   0.0  0
 17X  CONST_18  CAB  NAD  CAC  CAF   180.00   0.0  0
 17X  CONST_19  CAV  CAW  CAX  CAE     0.00   0.0  0
 17X  CONST_20  CAV  CAC  CAF  CAE     0.00   0.0  0
 17X  CONST_21  NAY  CAV  CAW  CAX   180.00   0.0  0
 17X  CONST_22  CAB  NAY  CAV  CAW   180.00   0.0  0
 17X  CONST_23  CAB  NAD  CAC  CAV     0.00   0.0  0
 17X  CONST_24  CAZ  CBE  CBD  NBH   180.00   0.0  0
 17X  CONST_25  CBB  CBC  CBD  NBH   180.00   0.0  0
 17X  CONST_26  NBF  CBC  CBD  NBH     0.00   0.0  0
 17X  CONST_29  CBC  NBF  CBG  NBH     0.00   0.0  0
 17X  CONST_30  CBA  CAZ  CBE  CBD     0.00   0.0  0
 17X  CONST_31  CBI  CBG  NBH  CBD   180.00   0.0  0
 17X  CONST_32  NBF  CBG  NBH  CBD     0.00   0.0  0
 17X  CONST_33  CBA  CBB  CBC  CBD     0.00   0.0  0
 17X  CONST_34  CBG  NBF  CBC  CBD     0.00   0.0  0
 17X  CONST_35  CBB  CBA  CAZ  CBE     0.00   0.0  0
 17X  CONST_36  CBG  NBH  CBD  CBE   180.00   0.0  0
 17X  CONST_37  CBB  CBC  CBD  CBE     0.00   0.0  0
 17X  CONST_38  NBF  CBC  CBD  CBE   180.00   0.0  0
 17X  CONST_39  CBC  CBD  CBE  CAZ     0.00   0.0  0
 17X  CONST_40  CBC  CBB  CBA  CAZ     0.00   0.0  0
 17X  CONST_41  NBF  CBC  CBB  CBA   180.00   0.0  0
 17X  CONST_42  CBG  NBF  CBC  CBB   180.00   0.0  0
 17X  CONST_43  CBG  NBH  CBD  CBC     0.00   0.0  0
 17X  CONST_44  CBI  CBG  NBF  CBC   180.00   0.0  0
 17X  CONST_47  CBM  CBN  CBI  CBG   180.00   0.0  0
 17X  CONST_48  CBK  CBJ  CBI  CBG   180.00   0.0  0
 17X  CONST_49  CBL  CBM  CBN  CBI     0.00   0.0  0
 17X  CONST_50  CBL  CBK  CBJ  CBI     0.00   0.0  0
 17X  CONST_51  CBM  CBN  CBI  CBJ     0.00   0.0  0
 17X  CONST_52  CBM  CBL  CBK  CBJ     0.00   0.0  0
 17X  CONST_53  CBN  CBI  CBJ  CBK     0.00   0.0  0
 17X  CONST_54  CBN  CBM  CBL  CBK     0.00   0.0  0
 17X  CONST_55  NAA  CAB  NAD  CAC   180.00   0.0  0
 17X  CONST_56  NAA  CAB  NAY  CAV   180.00   0.0  0
 17X  CONST_57  CAG  CAH  CAI  CAJ   180.00   0.0  0
 17X  CONST_58  CAG  CAH  CAM  CAL   180.00   0.0  0
 17X  CONST_59  NAY  CAB  NAD  CAG   180.00   0.0  0
 17X  CONST_60  NAA  CAB  NAD  CAG     0.00   0.0  0
 17X  CONST_61  CAV  CAC  NAD  CAG   180.00   0.0  0
 17X  CONST_62  CAF  CAC  NAD  CAG     0.00   0.0  0
 17X  CONST_67  H5   CAM  CAH  CAI   180.00   0.0  0
 17X  CONST_68  H3   CAK  CAJ  CAI   180.00   0.0  0
 17X  CONST_69  H4   CAL  CAK  CAJ   180.00   0.0  0
 17X  CONST_70  H1   CAI  CAJ  CAK   180.00   0.0  0
 17X  CONST_71  H2   CAJ  CAK  CAL   180.00   0.0  0
 17X  CONST_72  H8   CAF  CAC  NAD     0.00   0.0  0
 17X  CONST_73  H11  CAW  CAV  CAC   180.00   0.0  0
 17X  CONST_74  H9   CAE  CAF  CAC   180.00   0.0  0
 17X  CONST_75  H10  CAX  CAE  CAF   180.00   0.0  0
 17X  CONST_76  H35  CBE  CBD  NBH     0.00   0.0  0
 17X  CONST_77  H36  CAZ  CBE  CBD   180.00   0.0  0
 17X  CONST_78  H38  CBB  CBC  CBD   180.00   0.0  0
 17X  CONST_79  H37  CBA  CAZ  CBE   180.00   0.0  0
 17X  CONST_80  H43  CBN  CBI  CBG     0.00   0.0  0
 17X  CONST_81  H39  CBJ  CBI  CBG     0.00   0.0  0
 17X  CONST_82  H42  CBM  CBN  CBI   180.00   0.0  0
 17X  CONST_83  H40  CBK  CBJ  CBI   180.00   0.0  0
 17X  CONST_84  H41  CBL  CBK  CBJ   180.00   0.0  0
 17X  Var_01    CAN  NAA  CAB  NAD  -163.76  30.0  2
 17X  Var_02    CAO  CAN  NAA  CAB   163.31  30.0  1
 17X  Var_03    CAQ  CAR  NAA  CAB  -162.28  30.0  1
 17X  Var_04    CAP  CAO  CAN  NAA    55.55  30.0  1
 17X  Var_05    CAP  CAQ  CAR  NAA   -58.46  30.0  1
 17X  Var_06    NBV  CBT  CBU  CBQ   -57.02  30.0  1
 17X  Var_07    NBV  CBS  CBR  CBQ    57.84  30.0  1
 17X  Var_08    CBT  NBV  CBS  CBR   -61.19  30.0  1
 17X  Var_09    CBU  CBT  NBV  CBS    60.82  30.0  1
 17X  Var_10    NAD  CAG  CAH  CAI   164.93  30.0  2
 17X  Var_11    CAB  NAD  CAG  CAH  -103.18  30.0  2
 17X  Var_12    CBO  CBP  OAU  CAS   167.37  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
 17X  chir_01  CAP  CAO  CAS  CAQ  negativ
 17X  chir_02  CBO  NBH  CBP  CBQ  positiv
 17X  chir_03  CBQ  CBU  CBO  CBR  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
 17X  plan-1  CAI  0.020
 17X  plan-1  CAJ  0.020
 17X  plan-1  CAK  0.020
 17X  plan-1  CAL  0.020
 17X  plan-1  CAM  0.020
 17X  plan-1  CAH  0.020
 17X  plan-1  CAG  0.020
 17X  plan-1  H1   0.020
 17X  plan-1  H2   0.020
 17X  plan-1  H3   0.020
 17X  plan-1  H4   0.020
 17X  plan-1  H5   0.020
 17X  plan-2  CAP  0.020
 17X  plan-2  CAS  0.020
 17X  plan-2  OAT  0.020
 17X  plan-2  OAU  0.020
 17X  plan-3  CBG  0.020
 17X  plan-3  CBI  0.020
 17X  plan-3  CBJ  0.020
 17X  plan-3  CBK  0.020
 17X  plan-3  CBL  0.020
 17X  plan-3  CBM  0.020
 17X  plan-3  CBN  0.020
 17X  plan-3  H39  0.020
 17X  plan-3  H40  0.020
 17X  plan-3  H41  0.020
 17X  plan-3  H42  0.020
 17X  plan-3  H43  0.020
 17X  plan-4  CAG  0.020
 17X  plan-4  NAD  0.020
 17X  plan-4  CAC  0.020
 17X  plan-4  CAF  0.020
 17X  plan-4  CAE  0.020
 17X  plan-4  CAX  0.020
 17X  plan-4  CAW  0.020
 17X  plan-4  CAV  0.020
 17X  plan-4  NAY  0.020
 17X  plan-4  CAB  0.020
 17X  plan-4  NAA  0.020
 17X  plan-4  H8   0.020
 17X  plan-4  H9   0.020
 17X  plan-4  H10  0.020
 17X  plan-4  H11  0.020
 17X  plan-5  CBO  0.020
 17X  plan-5  NBH  0.020
 17X  plan-5  CBD  0.020
 17X  plan-5  CBE  0.020
 17X  plan-5  CAZ  0.020
 17X  plan-5  CBA  0.020
 17X  plan-5  CBB  0.020
 17X  plan-5  CBC  0.020
 17X  plan-5  NBF  0.020
 17X  plan-5  CBG  0.020
 17X  plan-5  CBI  0.020
 17X  plan-5  H35  0.020
 17X  plan-5  H36  0.020
 17X  plan-5  H37  0.020
 17X  plan-5  H38  0.020

