# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 06:15:40 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9PT  9PT  (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol  ligand  96  51  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9PT
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
 9PT  C4   C  CH1   0   0.034    0.1288   3.0956   0.5995
 9PT  C5   C  CH1   0  -0.022   -1.1035   3.5132   1.4067
 9PT  C6   C  CH2   0  -0.157   -1.5183   4.9382   1.1138
 9PT  C3   C  CH1   0  -0.019    0.3961   1.6020   0.8035
 9PT  CBR  C  CR16  0   0.073  -10.6686   0.6325  -0.3200
 9PT  CBS  C  CR16  0  -0.348  -11.5327   0.8596  -1.3834
 9PT  CBP  C  CR16  0  -0.112  -11.6021  -0.0701  -2.3852
 9PT  CBT  C  CR66  0   0.043  -10.8063  -1.2283  -2.3266
 9PT  CBY  C  CR16  0  -0.293  -10.8537  -2.2079  -3.3424
 9PT  CBX  C  CR16  0  -0.235  -10.0693  -3.3234  -3.2639
 9PT  CBW  C  CR16  0  -0.238   -9.2109  -3.4973  -2.1636
 9PT  CBV  C  CR16  0  -0.288   -9.1381  -2.5684  -1.1578
 9PT  CBU  C  CR66  0   0.414   -9.9386  -1.4155  -1.2245
 9PT  NBQ  N  NR6   1  -0.494   -9.9120  -0.4516  -0.2425
 9PT  CBN  C  CH2   0  -0.370   -8.9949  -0.5810   0.9031
 9PT  CBO  C  CH2   0  -0.452   -7.5776  -0.1650   0.5391
 9PT  CAB  C  CR5   0   0.175   -5.2201  -0.1038   1.3772
 9PT  CAC  C  CR15  0  -0.083   -4.3488   0.7855   1.9471
 9PT  NAD  N  N     0  -0.301   -4.5639  -0.7327   0.3732
 9PT  NAE  N  N     0  -0.108   -3.3651  -0.2801   0.2969
 9PT  NAF  N  NR5   0  -0.317   -3.2127   0.6352   1.2404
 9PT  C1   C  CH1   0   0.249   -1.9654   1.3401   1.4249
 9PT  C2   C  CH1   0  -0.022   -0.8465   0.7565   0.5587
 9PT  O2   O  OH1   0  -0.660   -0.5461  -0.5692   0.8924
 9PT  O5   O  O2    0  -0.482   -2.1960   2.6713   1.0803
 9PT  O6   O  OH1   0  -0.668   -2.5910   5.2781   1.9576
 9PT  O4   O  OH1   0  -0.681    1.2033   3.8815   1.0439
 9PT  O3   O  O2    0  -0.509    1.3802   1.1308  -0.0936
 9PT  CAR  C  CH1   0   0.275    2.6916   1.0881   0.3296
 9PT  CAS  C  CH1   0  -0.003    3.3329  -0.1741  -0.2348
 9PT  OAT  O  OH1   0  -0.664    2.7449  -1.3268   0.3068
 9PT  OAU  O  O2    0  -0.506    3.3440   2.2210  -0.1786
 9PT  CAV  C  CH1   0  -0.021    4.6900   2.3250   0.2451
 9PT  CAW  C  CH2   0  -0.157    5.2166   3.6501  -0.2623
 9PT  OAX  O  OH1   0  -0.666    4.4538   4.6780   0.3247
 9PT  CAY  C  CH1   0   0.036    5.4949   1.1333  -0.2833
 9PT  OAZ  O  OH1   0  -0.685    6.7859   1.2415   0.2547
 9PT  CBA  C  CH1   0  -0.024    4.8076  -0.1740   0.1290
 9PT  OBB  O  O2    0  -0.509    5.3863  -1.2938  -0.5145
 9PT  CBC  C  CH1   0   0.276    6.4009  -1.9703   0.1272
 9PT  OBD  O  O2    0  -0.511    7.6256  -1.4758  -0.3569
 9PT  CBE  C  CH1   0  -0.021    8.7537  -2.0643   0.2655
 9PT  CBF  C  CH2   0  -0.156    9.9808  -1.3510  -0.2595
 9PT  OBG  O  OH1   0  -0.665    9.8935   0.0046   0.1104
 9PT  CBH  C  CH1   0   0.041    8.7714  -3.5625  -0.0420
 9PT  OBI  O  OH1   0  -0.671    9.8646  -4.1309   0.6330
 9PT  CBJ  C  CH1   0  -0.015    7.4552  -4.1963   0.4014
 9PT  OBK  O  OH1   0  -0.671    7.4910  -5.5492   0.0156
 9PT  CBL  C  CH1   0  -0.015    6.2733  -3.4532  -0.2049
 9PT  OBM  O  OH1   0  -0.670    5.0937  -3.9897   0.3363
 9PT  H1   H  HCH1  0   0.221   -0.0806   3.2635  -0.4681
 9PT  H2   H  HCH1  0   0.236   -0.8693   3.4174   2.4793
 9PT  H3   H  HCH2  0   0.217   -0.6512   5.5861   1.2745
 9PT  H4   H  HCH2  0   0.201   -1.7891   5.0184   0.0518
 9PT  H5   H  HCH1  0   0.248    0.7256   1.4482   1.8422
 9PT  H7   H  HCR6  0   0.314  -12.1268   1.7602  -1.3914
 9PT  H8   H  HCR6  0   0.310  -12.2665   0.0755  -3.2270
 9PT  H9   H  HCR6  0   0.287  -11.5231  -2.0552  -4.1785
 9PT  H10  H  HCR6  0   0.285  -10.1046  -4.0735  -4.0412
 9PT  H11  H  HCR6  0   0.291   -8.5925  -4.3823  -2.1047
 9PT  H12  H  HCR6  0   0.301   -8.4642  -2.7464  -0.3339
 9PT  H13  H  HCH2  0   0.310   -9.3881   0.0464   1.7003
 9PT  H14  H  HCH2  0   0.303   -9.0404  -1.6070   1.2643
 9PT  H15  H  HCH2  0   0.263   -7.2246  -0.7254  -0.3289
 9PT  H16  H  HCH2  0   0.269   -7.5671   0.8909   0.2611
 9PT  H17  H  HCH2  0   0.267   -6.9411   0.1949   2.5746
 9PT  H18  H  HCH2  0   0.265   -6.7160  -1.4541   2.0301
 9PT  H20  H  HCH1  0   0.257   -1.6935   1.2502   2.4866
 9PT  H21  H  HCH1  0   0.250   -1.1389   0.8571  -0.4945
 9PT  H22  H  HOH1  0   0.460   -1.2123  -1.1324   0.4816
 9PT  H23  H  HOH1  0   0.458   -2.8052   6.2030   1.8074
 9PT  H24  H  HOH1  0   0.457    1.9805   3.7156   0.4936
 9PT  H25  H  HCH1  0   0.209    2.7568   1.0733   1.4317
 9PT  H26  H  HCH1  0   0.229    3.2336  -0.1419  -1.3311
 9PT  H27  H  HOH1  0   0.449    1.7934  -1.2874   0.1478
 9PT  H28  H  HCH1  0   0.234    4.7381   2.3176   1.3463
 9PT  H29  H  HCH2  0   0.216    6.2768   3.7297  -0.0022
 9PT  H30  H  HCH2  0   0.203    5.1476   3.6650  -1.3583
 9PT  H31  H  HOH1  0   0.460    4.7463   5.5170  -0.0423
 9PT  H32  H  HCH1  0   0.217    5.5072   1.1817  -1.3835
 9PT  H33  H  HOH1  0   0.459    7.3478   0.5352  -0.0939
 9PT  H34  H  HCH1  0   0.240    4.9009  -0.2804   1.2205
 9PT  H35  H  HCH1  0   0.205    6.3450  -1.8297   1.2216
 9PT  H36  H  HCH1  0   0.233    8.6931  -1.9272   1.3570
 9PT  H37  H  HCH2  0   0.215   10.8709  -1.8308   0.1598
 9PT  H38  H  HCH2  0   0.204   10.0267  -1.4761  -1.3496
 9PT  H39  H  HOH1  0   0.460   10.6216   0.4771  -0.3025
 9PT  H40  H  HCH1  0   0.215    8.8697  -3.6893  -1.1320
 9PT  H41  H  HOH1  0   0.455    9.8607  -5.0792   0.4648
 9PT  H42  H  HCH1  0   0.220    7.3909  -4.1032   1.4974
 9PT  H43  H  HOH1  0   0.459    6.7809  -6.0183   0.4643
 9PT  H44  H  HCH1  0   0.222    6.3027  -3.5620  -1.3004
 9PT  H45  H  HOH1  0   0.449    4.3436  -3.4957  -0.0150
 9PT  H19  H  HCR5  0   0.313   -4.4472   1.4788   2.7651
 9PT  CAA  C  CH2   0  -0.513   -6.6366  -0.4087   1.7177
 9PT  H6   H  HCR6  0   0.351  -10.5815   1.3381   0.4930

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
 9PT  O6   C6   single    1.407  0.020  1.407
 9PT  C6   C5   single    1.513  0.020  1.513
 9PT  O4   C4   single    1.403  0.020  1.403
 9PT  C5   C4   single    1.531  0.020  1.531
 9PT  C5   O5   single    1.417  0.020  1.417
 9PT  C4   C3   single    1.531  0.020  1.531
 9PT  OAX  CAW  single    1.408  0.020  1.408
 9PT  O5   C1   single    1.394  0.020  1.394
 9PT  CAW  CAV  single    1.513  0.020  1.513
 9PT  C3   O3   single    1.413  0.020  1.413
 9PT  C3   C2   single    1.523  0.020  1.523
 9PT  O3   CAR  single    1.379  0.020  1.379
 9PT  OAU  CAV  single    1.415  0.020  1.415
 9PT  OAU  CAR  single    1.403  0.020  1.403
 9PT  C1   C2   single    1.531  0.020  1.531
 9PT  C1   NAF  single    1.445  0.020  1.445
 9PT  CAV  CAY  single    1.532  0.020  1.532
 9PT  CAR  CAS  single    1.524  0.020  1.524
 9PT  C2   O2   single    1.400  0.020  1.400
 9PT  CAS  CBA  single    1.519  0.020  1.519
 9PT  CAS  OAT  single    1.403  0.020  1.403
 9PT  CAY  CBA  single    1.533  0.020  1.533
 9PT  CAY  OAZ  single    1.403  0.020  1.403
 9PT  NAF  NAE  aromatic  1.323  0.020  1.323
 9PT  NAF  CAC  aromatic  1.346  0.020  1.346
 9PT  NAE  NAD  aromatic  1.284  0.020  1.284
 9PT  CAC  CAB  aromatic  1.369  0.020  1.369
 9PT  NAD  CAB  aromatic  1.354  0.020  1.354
 9PT  CBA  OBB  single    1.415  0.020  1.415
 9PT  OBB  CBC  single    1.378  0.020  1.378
 9PT  CAB  CAA  single    1.488  0.020  1.488
 9PT  OBM  CBL  single    1.404  0.020  1.404
 9PT  CAA  CBO  single    1.528  0.020  1.528
 9PT  CBL  CBC  single    1.525  0.020  1.525
 9PT  CBL  CBJ  single    1.522  0.020  1.522
 9PT  CBC  OBD  single    1.407  0.020  1.407
 9PT  CBO  CBN  single    1.521  0.020  1.521
 9PT  OBD  CBE  single    1.416  0.020  1.416
 9PT  OBK  CBJ  single    1.407  0.020  1.407
 9PT  CBJ  CBH  single    1.527  0.020  1.527
 9PT  CBN  NBQ  single    1.473  0.020  1.473
 9PT  CBE  CBH  single    1.530  0.020  1.530
 9PT  CBE  CBF  single    1.513  0.020  1.513
 9PT  CBH  OBI  single    1.405  0.020  1.405
 9PT  OBG  CBF  single    1.408  0.020  1.408
 9PT  NBQ  CBR  aromatic  1.324  0.020  1.324
 9PT  NBQ  CBU  aromatic  1.376  0.020  1.376
 9PT  CBV  CBU  aromatic  1.405  0.020  1.405
 9PT  CBV  CBW  aromatic  1.371  0.020  1.371
 9PT  CBR  CBS  aromatic  1.389  0.020  1.389
 9PT  CBU  CBT  aromatic  1.415  0.020  1.415
 9PT  CBW  CBX  aromatic  1.406  0.020  1.406
 9PT  CBS  CBP  aromatic  1.369  0.020  1.369
 9PT  CBT  CBP  aromatic  1.406  0.020  1.406
 9PT  CBT  CBY  aromatic  1.412  0.020  1.412
 9PT  CBX  CBY  aromatic  1.366  0.020  1.366
 9PT  C4   H1   single    0.970  0.020  1.090
 9PT  C5   H2   single    0.970  0.020  1.090
 9PT  C6   H3   single    0.970  0.020  1.090
 9PT  C6   H4   single    0.970  0.020  1.090
 9PT  C3   H5   single    0.970  0.020  1.090
 9PT  CBR  H6   single    0.930  0.020  1.080
 9PT  CBS  H7   single    0.930  0.020  1.080
 9PT  CBP  H8   single    0.930  0.020  1.080
 9PT  CBY  H9   single    0.930  0.020  1.080
 9PT  CBX  H10  single    0.930  0.020  1.080
 9PT  CBW  H11  single    0.930  0.020  1.080
 9PT  CBV  H12  single    0.930  0.020  1.080
 9PT  CBN  H13  single    0.970  0.020  1.090
 9PT  CBN  H14  single    0.970  0.020  1.090
 9PT  CBO  H15  single    0.970  0.020  1.090
 9PT  CBO  H16  single    0.970  0.020  1.090
 9PT  CAA  H17  single    0.970  0.020  1.090
 9PT  CAA  H18  single    0.970  0.020  1.090
 9PT  CAC  H19  single    0.930  0.020  1.080
 9PT  C1   H20  single    0.970  0.020  1.090
 9PT  C2   H21  single    0.970  0.020  1.090
 9PT  O2   H22  single    0.850  0.020  0.980
 9PT  O6   H23  single    0.850  0.020  0.980
 9PT  O4   H24  single    0.850  0.020  0.980
 9PT  CAR  H25  single    0.970  0.020  1.090
 9PT  CAS  H26  single    0.970  0.020  1.090
 9PT  OAT  H27  single    0.850  0.020  0.980
 9PT  CAV  H28  single    0.970  0.020  1.090
 9PT  CAW  H29  single    0.970  0.020  1.090
 9PT  CAW  H30  single    0.970  0.020  1.090
 9PT  OAX  H31  single    0.850  0.020  0.980
 9PT  CAY  H32  single    0.970  0.020  1.090
 9PT  OAZ  H33  single    0.850  0.020  0.980
 9PT  CBA  H34  single    0.970  0.020  1.090
 9PT  CBC  H35  single    0.970  0.020  1.090
 9PT  CBE  H36  single    0.970  0.020  1.090
 9PT  CBF  H37  single    0.970  0.020  1.090
 9PT  CBF  H38  single    0.970  0.020  1.090
 9PT  OBG  H39  single    0.850  0.020  0.980
 9PT  CBH  H40  single    0.970  0.020  1.090
 9PT  OBI  H41  single    0.850  0.020  0.980
 9PT  CBJ  H42  single    0.970  0.020  1.090
 9PT  OBK  H43  single    0.850  0.020  0.980
 9PT  CBL  H44  single    0.970  0.020  1.090
 9PT  OBM  H45  single    0.850  0.020  0.980

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
 9PT  H1   C4   O4   111.55  3.000
 9PT  H1   C4   C3   108.14  3.000
 9PT  O4   C4   C3   111.74  3.000
 9PT  H1   C4   C5   108.46  3.000
 9PT  C3   C4   C5   109.65  3.000
 9PT  O4   C4   C5   107.25  3.000
 9PT  H2   C5   O5   109.65  3.000
 9PT  H2   C5   C6   109.19  3.000
 9PT  O5   C5   C6   107.67  3.000
 9PT  H2   C5   C4   108.57  3.000
 9PT  O5   C5   C4   109.69  3.000
 9PT  C6   C5   C4   112.05  3.000
 9PT  H4   C6   H3   107.10  3.000
 9PT  H4   C6   O6   111.97  3.000
 9PT  H3   C6   O6   111.91  3.000
 9PT  H4   C6   C5   108.88  3.000
 9PT  H3   C6   C5   108.18  3.000
 9PT  O6   C6   C5   108.70  3.000
 9PT  H5   C3   O3   110.13  3.000
 9PT  H5   C3   C2   108.57  3.000
 9PT  O3   C3   C2   106.33  3.000
 9PT  H5   C3   C4   108.33  3.000
 9PT  C2   C3   C4   112.20  3.000
 9PT  O3   C3   C4   111.25  3.000
 9PT  H6   CBR  NBQ  116.40  3.000
 9PT  H6   CBR  CBS  121.32  3.000
 9PT  NBQ  CBR  CBS  122.29  3.000
 9PT  H7   CBS  CBP  122.25  3.000
 9PT  H7   CBS  CBR  119.00  3.000
 9PT  CBP  CBS  CBR  118.75  3.000
 9PT  H8   CBP  CBT  119.38  3.000
 9PT  H8   CBP  CBS  120.60  3.000
 9PT  CBT  CBP  CBS  120.01  3.000
 9PT  CBU  CBT  CBY  119.28  3.000
 9PT  CBY  CBT  CBP  121.49  3.000
 9PT  CBU  CBT  CBP  119.23  3.000
 9PT  H9   CBY  CBX  121.00  3.000
 9PT  H9   CBY  CBT  118.61  3.000
 9PT  CBX  CBY  CBT  120.39  3.000
 9PT  H10  CBX  CBW  119.79  3.000
 9PT  H10  CBX  CBY  120.44  3.000
 9PT  CBW  CBX  CBY  119.77  3.000
 9PT  H11  CBW  CBV  118.96  3.000
 9PT  H11  CBW  CBX  119.54  3.000
 9PT  CBV  CBW  CBX  121.51  3.000
 9PT  H12  CBV  CBU  121.82  3.000
 9PT  H12  CBV  CBW  118.78  3.000
 9PT  CBU  CBV  CBW  119.39  3.000
 9PT  NBQ  CBU  CBV  121.99  3.000
 9PT  CBV  CBU  CBT  119.66  3.000
 9PT  NBQ  CBU  CBT  118.35  3.000
 9PT  CBN  NBQ  CBU  120.35  3.000
 9PT  CBU  NBQ  CBR  121.37  3.000
 9PT  CBN  NBQ  CBR  118.24  3.000
 9PT  H14  CBN  H13  106.57  3.000
 9PT  H14  CBN  CBO  112.09  3.000
 9PT  H13  CBN  CBO  110.75  3.000
 9PT  H14  CBN  NBQ  108.35  3.000
 9PT  H13  CBN  NBQ  107.10  3.000
 9PT  CBO  CBN  NBQ  111.71  3.000
 9PT  H16  CBO  H15  106.91  3.000
 9PT  H16  CBO  CAA  110.17  3.000
 9PT  H15  CBO  CAA  109.41  3.000
 9PT  H16  CBO  CBN  109.53  3.000
 9PT  H15  CBO  CBN  110.55  3.000
 9PT  CAA  CBO  CBN  110.22  3.000
 9PT  NAD  CAB  CAC  107.57  3.000
 9PT  NAD  CAB  CAA  122.39  3.000
 9PT  CAC  CAB  CAA  130.04  3.000
 9PT  H19  CAC  NAF  123.22  3.000
 9PT  H19  CAC  CAB  132.55  3.000
 9PT  NAF  CAC  CAB  104.24  3.000
 9PT  NAE  NAD  CAB  109.44  3.000
 9PT  NAF  NAE  NAD  108.00  3.000
 9PT  C1   NAF  NAE  121.87  3.000
 9PT  NAE  NAF  CAC  110.75  3.000
 9PT  C1   NAF  CAC  127.37  3.000
 9PT  H20  C1   O5   110.95  3.000
 9PT  H20  C1   C2   109.54  3.000
 9PT  O5   C1   C2   110.19  3.000
 9PT  H20  C1   NAF  107.27  3.000
 9PT  C2   C1   NAF  111.89  3.000
 9PT  O5   C1   NAF  106.95  3.000
 9PT  H21  C2   O2   111.88  3.000
 9PT  H21  C2   C1   108.26  3.000
 9PT  O2   C2   C1   112.53  3.000
 9PT  H21  C2   C3   108.71  3.000
 9PT  O2   C2   C3   108.21  3.000
 9PT  C1   C2   C3   107.09  3.000
 9PT  H22  O2   C2   107.66  3.000
 9PT  C1   O5   C5   112.50  3.000
 9PT  H23  O6   C6   107.98  3.000
 9PT  H24  O4   C4   109.83  3.000
 9PT  CAR  O3   C3   118.56  3.000
 9PT  H25  CAR  OAU  110.18  3.000
 9PT  H25  CAR  CAS  109.49  3.000
 9PT  OAU  CAR  CAS  109.82  3.000
 9PT  H25  CAR  O3   111.28  3.000
 9PT  CAS  CAR  O3   108.19  3.000
 9PT  OAU  CAR  O3   107.83  3.000
 9PT  H26  CAS  CBA  109.03  3.000
 9PT  H26  CAS  OAT  111.75  3.000
 9PT  CBA  CAS  OAT  108.34  3.000
 9PT  H26  CAS  CAR  107.85  3.000
 9PT  OAT  CAS  CAR  111.17  3.000
 9PT  CBA  CAS  CAR  108.65  3.000
 9PT  H27  OAT  CAS  108.42  3.000
 9PT  CAV  OAU  CAR  113.16  3.000
 9PT  H28  CAV  CAY  108.45  3.000
 9PT  H28  CAV  CAW  109.00  3.000
 9PT  CAY  CAV  CAW  112.49  3.000
 9PT  H28  CAV  OAU  109.89  3.000
 9PT  CAY  CAV  OAU  109.83  3.000
 9PT  CAW  CAV  OAU  107.16  3.000
 9PT  H30  CAW  H29  107.28  3.000
 9PT  H30  CAW  OAX  111.84  3.000
 9PT  H29  CAW  OAX  111.87  3.000
 9PT  H30  CAW  CAV  108.95  3.000
 9PT  H29  CAW  CAV  108.73  3.000
 9PT  OAX  CAW  CAV  108.11  3.000
 9PT  H31  OAX  CAW  108.25  3.000
 9PT  H32  CAY  CBA  108.13  3.000
 9PT  H32  CAY  OAZ  111.68  3.000
 9PT  CBA  CAY  OAZ  112.03  3.000
 9PT  H32  CAY  CAV  108.43  3.000
 9PT  OAZ  CAY  CAV  106.93  3.000
 9PT  CBA  CAY  CAV  109.56  3.000
 9PT  H33  OAZ  CAY  109.87  3.000
 9PT  H34  CBA  OBB  109.86  3.000
 9PT  H34  CBA  CAY  108.13  3.000
 9PT  OBB  CBA  CAY  111.65  3.000
 9PT  H34  CBA  CAS  108.65  3.000
 9PT  OBB  CBA  CAS  106.74  3.000
 9PT  CAY  CBA  CAS  111.77  3.000
 9PT  CBC  OBB  CBA  118.54  3.000
 9PT  H35  CBC  CBL  109.59  3.000
 9PT  H35  CBC  OBD  109.89  3.000
 9PT  CBL  CBC  OBD  109.86  3.000
 9PT  H35  CBC  OBB  111.20  3.000
 9PT  OBD  CBC  OBB  107.95  3.000
 9PT  CBL  CBC  OBB  108.32  3.000
 9PT  CBE  OBD  CBC  113.34  3.000
 9PT  H36  CBE  CBH  108.76  3.000
 9PT  H36  CBE  CBF  109.25  3.000
 9PT  CBH  CBE  CBF  112.50  3.000
 9PT  H36  CBE  OBD  109.86  3.000
 9PT  CBF  CBE  OBD  107.31  3.000
 9PT  CBH  CBE  OBD  109.14  3.000
 9PT  H38  CBF  H37  107.23  3.000
 9PT  H38  CBF  OBG  111.90  3.000
 9PT  H37  CBF  OBG  111.82  3.000
 9PT  H38  CBF  CBE  108.94  3.000
 9PT  H37  CBF  CBE  108.66  3.000
 9PT  OBG  CBF  CBE  108.21  3.000
 9PT  H39  OBG  CBF  108.27  3.000
 9PT  H40  CBH  CBJ  108.45  3.000
 9PT  H40  CBH  OBI  111.06  3.000
 9PT  CBJ  CBH  OBI  111.31  3.000
 9PT  H40  CBH  CBE  108.22  3.000
 9PT  OBI  CBH  CBE  107.98  3.000
 9PT  CBJ  CBH  CBE  109.78  3.000
 9PT  H41  OBI  CBH  108.14  3.000
 9PT  H42  CBJ  CBL  108.04  3.000
 9PT  H42  CBJ  OBK  110.82  3.000
 9PT  CBL  CBJ  OBK  112.32  3.000
 9PT  H42  CBJ  CBH  107.71  3.000
 9PT  OBK  CBJ  CBH  107.31  3.000
 9PT  CBL  CBJ  CBH  110.55  3.000
 9PT  H43  OBK  CBJ  108.79  3.000
 9PT  H44  CBL  OBM  111.59  3.000
 9PT  H44  CBL  CBJ  109.11  3.000
 9PT  OBM  CBL  CBJ  108.20  3.000
 9PT  H44  CBL  CBC  108.09  3.000
 9PT  CBJ  CBL  CBC  108.84  3.000
 9PT  OBM  CBL  CBC  110.97  3.000
 9PT  H45  OBM  CBL  108.50  3.000
 9PT  H18  CAA  H17  106.50  3.000
 9PT  H18  CAA  CAB  109.28  3.000
 9PT  H17  CAA  CAB  109.38  3.000
 9PT  H18  CAA  CBO  109.15  3.000
 9PT  H17  CAA  CBO  110.22  3.000
 9PT  CAB  CAA  CBO  112.15  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
 9PT  CONST_01  CBV  CBU  NBQ  CBR   180.00   0.0  0
 9PT  CONST_02  CBT  CBU  NBQ  CBR     0.00   0.0  0
 9PT  CONST_03  CBT  CBP  CBS  CBR     0.00   0.0  0
 9PT  CONST_04  CBU  NBQ  CBR  CBS     0.00   0.0  0
 9PT  CONST_05  CBU  CBT  CBP  CBS     0.00   0.0  0
 9PT  CONST_06  CBY  CBT  CBP  CBS   180.00   0.0  0
 9PT  CONST_07  NBQ  CBR  CBS  CBP     0.00   0.0  0
 9PT  CONST_08  NBQ  CBU  CBT  CBP     0.00   0.0  0
 9PT  CONST_09  CBV  CBU  CBT  CBP   180.00   0.0  0
 9PT  CONST_10  CBX  CBY  CBT  CBP   180.00   0.0  0
 9PT  CONST_11  CBW  CBV  CBU  CBT     0.00   0.0  0
 9PT  CONST_12  CBW  CBX  CBY  CBT     0.00   0.0  0
 9PT  CONST_13  NBQ  CBU  CBT  CBY   180.00   0.0  0
 9PT  CONST_14  CBV  CBU  CBT  CBY     0.00   0.0  0
 9PT  CONST_15  CBV  CBW  CBX  CBY     0.00   0.0  0
 9PT  CONST_16  CBU  CBV  CBW  CBX     0.00   0.0  0
 9PT  CONST_17  CBU  CBT  CBY  CBX     0.00   0.0  0
 9PT  CONST_18  NBQ  CBU  CBV  CBW   180.00   0.0  0
 9PT  CONST_19  NAE  NAF  CAC  CAB     0.00   0.0  0
 9PT  CONST_20  NAF  NAE  NAD  CAB     0.00   0.0  0
 9PT  CONST_21  NAD  NAE  NAF  CAC     0.00   0.0  0
 9PT  CONST_22  NAE  NAD  CAB  CAC     0.00   0.0  0
 9PT  CONST_23  NAF  CAC  CAB  NAD     0.00   0.0  0
 9PT  CONST_24  C1   NAF  CAC  CAB   180.00   0.0  0
 9PT  CONST_25  C1   NAF  NAE  NAD   180.00   0.0  0
 9PT  CONST_26  CBN  NBQ  CBR  CBS   180.00   0.0  0
 9PT  CONST_27  CBN  NBQ  CBU  CBT   180.00   0.0  0
 9PT  CONST_28  CBN  NBQ  CBU  CBV     0.00   0.0  0
 9PT  CONST_29  NAF  CAC  CAB  CAA   180.00   0.0  0
 9PT  CONST_30  NAE  NAD  CAB  CAA   180.00   0.0  0
 9PT  CONST_31  H8   CBP  CBS  CBR   180.00   0.0  0
 9PT  CONST_32  H6   CBR  CBS  CBP   180.00   0.0  0
 9PT  CONST_33  H9   CBY  CBT  CBP     0.00   0.0  0
 9PT  CONST_34  H12  CBV  CBU  CBT   180.00   0.0  0
 9PT  CONST_35  H7   CBS  CBP  CBT   180.00   0.0  0
 9PT  CONST_36  H10  CBX  CBY  CBT   180.00   0.0  0
 9PT  CONST_37  H11  CBW  CBX  CBY   180.00   0.0  0
 9PT  CONST_38  H19  CAC  CAB  NAD   180.00   0.0  0
 9PT  Var_01    CBO  CBN  NBQ  CBR   -98.39  30.0  2
 9PT  Var_02    CAC  CAB  CAA  CBO   121.16  30.0  1
 9PT  Var_03    CAA  CBO  CBN  NBQ  -175.87  30.0  2
 9PT  Var_04    CAB  CAA  CBO  CBN   176.07  30.0  1

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
 9PT  chir_01  C4   O4   C5   C3   positiv
 9PT  chir_02  C5   O5   C4   C6   negativ
 9PT  chir_03  C3   O3   C4   C2   negativ
 9PT  chir_04  C1   O5   NAF  C2   negativ
 9PT  chir_05  C2   O2   C1   C3   negativ
 9PT  chir_06  CAR  O3   OAU  CAS  positiv
 9PT  chir_07  CAS  OAT  CAR  CBA  negativ
 9PT  chir_08  CAV  OAU  CAY  CAW  negativ
 9PT  chir_09  CAY  OAZ  CAV  CBA  positiv
 9PT  chir_10  CBA  OBB  CAS  CAY  positiv
 9PT  chir_11  CBC  OBD  OBB  CBL  negativ
 9PT  chir_12  CBE  OBD  CBF  CBH  positiv
 9PT  chir_13  CBH  OBI  CBE  CBJ  positiv
 9PT  chir_14  CBJ  OBK  CBL  CBH  positiv
 9PT  chir_15  CBL  OBM  CBJ  CBC  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
 9PT  plan-1  CAB  0.020
 9PT  plan-1  CAC  0.020
 9PT  plan-1  NAD  0.020
 9PT  plan-1  NAE  0.020
 9PT  plan-1  NAF  0.020
 9PT  plan-1  C1   0.020
 9PT  plan-1  H19  0.020
 9PT  plan-1  CAA  0.020
 9PT  plan-2  CBR  0.020
 9PT  plan-2  CBS  0.020
 9PT  plan-2  CBP  0.020
 9PT  plan-2  CBT  0.020
 9PT  plan-2  CBY  0.020
 9PT  plan-2  CBX  0.020
 9PT  plan-2  CBW  0.020
 9PT  plan-2  CBV  0.020
 9PT  plan-2  CBU  0.020
 9PT  plan-2  NBQ  0.020
 9PT  plan-2  CBN  0.020
 9PT  plan-2  H7   0.020
 9PT  plan-2  H8   0.020
 9PT  plan-2  H9   0.020
 9PT  plan-2  H10  0.020
 9PT  plan-2  H11  0.020
 9PT  plan-2  H12  0.020
 9PT  plan-2  H6   0.020

