# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 03:39:02 2020
#   Inital geometry file: a 196 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-pyridin-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+]5ccccc5)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
 9PN  9PN  (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-pyridin-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  90  47  .  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_9PN
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
 9PN  C4   C  CH1   0   0.012    4.8205   1.7658   0.9094
 9PN  C5   C  CH1   0  -0.023    3.6934   2.5478   1.6079
 9PN  C6   C  CH2   0  -0.157    4.1801   3.8839   2.1246
 9PN  C3   C  CH1   0   0.002    4.2513   0.4912   0.2956
 9PN  CBP  C  CR16  0   0.087  -10.0191  -3.0232  -1.3518
 9PN  CBO  C  CR16  0  -0.343  -11.1376  -2.7766  -2.1126
 9PN  CBT  C  CR16  0  -0.092  -12.0830  -1.8729  -1.6504
 9PN  CBS  C  CR16  0  -0.344  -11.8779  -1.2395  -0.4338
 9PN  CBR  C  CR16  0   0.089  -10.7403  -1.5230   0.2854
 9PN  NBQ  N  NR6   1  -0.405   -9.8419  -2.4025  -0.1773
 9PN  CBN  C  CH2   0  -0.352   -8.6048  -2.6461   0.5850
 9PN  CBU  C  CH2   0  -0.436   -7.4972  -1.7053   0.1396
 9PN  CBL  C  CR5   0   0.165   -5.0874  -1.1199   0.4843
 9PN  CBH  C  CR15  0  -0.082   -4.4515  -0.0992   1.1380
 9PN  NBK  N  N     0  -0.303   -4.5015  -1.2535  -0.7298
 9PN  NBJ  N  N     0  -0.102   -3.5605  -0.3876  -0.8509
 9PN  NBI  N  NR5   0  -0.316   -3.5115   0.3171   0.2685
 9PN  CAG  C  CH1   0   0.231   -2.5702   1.3961   0.4274
 9PN  CAK  C  CH1   0  -0.014   -1.1887   1.0151  -0.1118
 9PN  OBA  O  OH1   0  -0.654   -0.6638  -0.0746   0.5933
 9PN  OAY  O  O2    0  -0.479   -3.0798   2.5035  -0.2483
 9PN  CAI  C  CH1   0  -0.027   -2.2958   3.6680  -0.0500
 9PN  CAJ  C  CH2   0  -0.159   -2.9990   4.8097  -0.7494
 9PN  OBB  O  OH1   0  -0.667   -4.2390   5.0315  -0.1254
 9PN  CAH  C  CH1   0   0.016   -0.8731   3.4518  -0.5920
 9PN  OAZ  O  OH1   0  -0.651   -0.0520   4.5513  -0.3026
 9PN  CAL  C  CH1   0   0.005   -0.2616   2.2144   0.0558
 9PN  O1   O  O2    0  -0.513    0.9747   1.9365  -0.5649
 9PN  C1   C  CH1   0   0.291    2.0330   1.6080   0.2603
 9PN  C2   C  CH1   0  -0.008    3.0345   0.8031  -0.5633
 9PN  O2   O  OH1   0  -0.659    2.4991  -0.4140  -1.0095
 9PN  O5   O  O2    0  -0.479    2.6359   2.7900   0.7057
 9PN  O6   O  OH1   0  -0.664    3.1471   4.5012   2.8507
 9PN  O4   O  OH1   0  -0.651    5.8244   1.3970   1.8179
 9PN  O3   O  O2    0  -0.512    5.2338  -0.1269  -0.5112
 9PN  CAM  C  CH1   0   0.276    5.5153  -1.4624  -0.2931
 9PN  OBD  O  O2    0  -0.477    6.5685  -1.5436   0.6257
 9PN  CAO  C  CH1   0  -0.020    6.9429  -2.8684   0.9373
 9PN  CAP  C  CH2   0  -0.154    7.9853  -2.8166   2.0336
 9PN  OBG  O  OH1   0  -0.664    7.4095  -2.2585   3.1893
 9PN  CAN  C  CH1   0   0.036    7.4726  -3.5523  -0.3247
 9PN  OBE  O  OH1   0  -0.673    7.8113  -4.8789  -0.0059
 9PN  CAR  C  CH1   0  -0.013    6.4008  -3.5028  -1.4063
 9PN  OBC  O  OH1   0  -0.674    6.9485  -4.0735  -2.5717
 9PN  CAQ  C  CH1   0  -0.016    5.9294  -2.0736  -1.6319
 9PN  OBF  O  OH1   0  -0.673    4.8590  -2.1193  -2.5407
 9PN  H1   H  HCH1  0   0.225    5.2220   2.3903   0.0977
 9PN  H2   H  HCH1  0   0.220    3.3365   1.9445   2.4599
 9PN  H3   H  HCH2  0   0.198    5.0616   3.7117   2.7534
 9PN  H4   H  HCH2  0   0.198    4.5073   4.4961   1.2718
 9PN  H5   H  HCH1  0   0.240    3.9478  -0.1810   1.1112
 9PN  H7   H  HCR6  0   0.319  -11.2585  -3.2922  -3.0531
 9PN  H8   H  HCR6  0   0.316  -12.9711  -1.6662  -2.2310
 9PN  H9   H  HCR6  0   0.319  -12.5894  -0.5326  -0.0349
 9PN  H10  H  HCR6  0   0.350  -10.5252  -1.0655   1.2394
 9PN  H11  H  HCH2  0   0.302   -8.8386  -2.5153   1.6402
 9PN  H12  H  HCH2  0   0.303   -8.3278  -3.6880   0.4317
 9PN  H13  H  HCH2  0   0.261   -7.3081  -1.8393  -0.9282
 9PN  H14  H  HCH2  0   0.263   -7.8109  -0.6690   0.2871
 9PN  H15  H  HCH2  0   0.265   -6.3963  -1.8112   1.9937
 9PN  H16  H  HCH2  0   0.264   -5.9391  -3.0298   0.8188
 9PN  H17  H  HCR5  0   0.316   -4.5874   0.3371   2.1131
 9PN  H18  H  HCH1  0   0.255   -2.4990   1.5872   1.5070
 9PN  H19  H  HCH1  0   0.252   -1.2811   0.8007  -1.1832
 9PN  H20  H  HOH1  0   0.459   -0.8857  -0.8869   0.1297
 9PN  H21  H  HCH1  0   0.234   -2.2258   3.8928   1.0266
 9PN  H22  H  HCH2  0   0.203   -2.3565   5.6962  -0.6946
 9PN  H23  H  HCH2  0   0.205   -3.1130   4.5586  -1.8130
 9PN  H24  H  HOH1  0   0.458   -4.6735   5.7593  -0.5790
 9PN  H25  H  HCH1  0   0.231   -0.9394   3.2752  -1.6756
 9PN  H26  H  HOH1  0   0.457   -0.1100   5.1804  -1.0264
 9PN  H27  H  HCH1  0   0.247   -0.1214   2.4147   1.1276
 9PN  H28  H  HCH1  0   0.198    1.6978   1.0121   1.1255
 9PN  H29  H  HCH1  0   0.221    3.3543   1.4335  -1.4080
 9PN  H30  H  HOH1  0   0.452    1.7423  -0.2239  -1.5733
 9PN  H31  H  HOH1  0   0.455    3.4892   5.3248   3.2093
 9PN  H32  H  HOH1  0   0.455    6.4843   2.0937   1.8550
 9PN  H33  H  HCH1  0   0.194    4.6339  -2.0035   0.0948
 9PN  H34  H  HCH1  0   0.218    6.0702  -3.4371   1.3005
 9PN  H35  H  HCH2  0   0.213    8.3448  -3.8347   2.2135
 9PN  H36  H  HCH2  0   0.192    8.8451  -2.2296   1.6789
 9PN  H37  H  HOH1  0   0.454    8.0284  -2.3808   3.9143
 9PN  H38  H  HCH1  0   0.210    8.3548  -2.9913  -0.6738
 9PN  H39  H  HOH1  0   0.454    8.0894  -5.3173  -0.8171
 9PN  H40  H  HCH1  0   0.215    5.5403  -4.0929  -1.0508
 9PN  H41  H  HOH1  0   0.458    6.2345  -4.2704  -3.1861
 9PN  H42  H  HCH1  0   0.211    6.7694  -1.4785  -2.0256
 9PN  H43  H  HOH1  0   0.449    4.4092  -1.2670  -2.5393
 9PN  CBM  C  CH2   0  -0.515   -6.2184  -1.9785   0.9299
 9PN  H6   H  HCR6  0   0.350   -9.2494  -3.7172  -1.6555

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
 9PN  CBT  CBS  aromatic  1.387  0.020  1.387
 9PN  CBT  CBO  aromatic  1.387  0.020  1.387
 9PN  CBS  CBR  aromatic  1.375  0.020  1.375
 9PN  CBO  CBP  aromatic  1.375  0.020  1.375
 9PN  OBE  CAN  single    1.406  0.020  1.406
 9PN  CAP  OBG  single    1.407  0.020  1.407
 9PN  CAP  CAO  single    1.514  0.020  1.514
 9PN  CBR  NBQ  aromatic  1.340  0.020  1.340
 9PN  CBP  NBQ  aromatic  1.340  0.020  1.340
 9PN  CAN  CAO  single    1.530  0.020  1.530
 9PN  CAN  CAR  single    1.524  0.020  1.524
 9PN  CAO  OBD  single    1.412  0.020  1.412
 9PN  NBQ  CBN  single    1.473  0.020  1.473
 9PN  CAR  OBC  single    1.409  0.020  1.409
 9PN  CAR  CAQ  single    1.522  0.020  1.522
 9PN  OBD  CAM  single    1.400  0.020  1.400
 9PN  CBN  CBU  single    1.520  0.020  1.520
 9PN  CBU  CBM  single    1.528  0.020  1.528
 9PN  CAM  CAQ  single    1.529  0.020  1.529
 9PN  CAM  O3   single    1.382  0.020  1.382
 9PN  CAQ  OBF  single    1.405  0.020  1.405
 9PN  OBA  CAK  single    1.400  0.020  1.400
 9PN  CBM  CBL  single    1.488  0.020  1.488
 9PN  O3   C3   single    1.414  0.020  1.414
 9PN  O2   C2   single    1.403  0.020  1.403
 9PN  C3   C2   single    1.522  0.020  1.522
 9PN  C3   C4   single    1.525  0.020  1.525
 9PN  O4   C4   single    1.403  0.020  1.403
 9PN  CBL  NBK  aromatic  1.355  0.020  1.355
 9PN  CBL  CBH  aromatic  1.369  0.020  1.369
 9PN  NBK  NBJ  aromatic  1.284  0.020  1.284
 9PN  CBH  NBI  aromatic  1.346  0.020  1.346
 9PN  NBJ  NBI  aromatic  1.324  0.020  1.324
 9PN  C2   C1   single    1.526  0.020  1.526
 9PN  C4   C5   single    1.539  0.020  1.539
 9PN  NBI  CAG  single    1.441  0.020  1.441
 9PN  C1   O1   single    1.382  0.020  1.382
 9PN  C1   O5   single    1.400  0.020  1.400
 9PN  CAK  CAG  single    1.531  0.020  1.531
 9PN  CAK  CAL  single    1.525  0.020  1.525
 9PN  C5   O5   single    1.411  0.020  1.411
 9PN  C5   C6   single    1.513  0.020  1.513
 9PN  CAG  OAY  single    1.394  0.020  1.394
 9PN  O1   CAL  single    1.411  0.020  1.411
 9PN  CAL  CAH  single    1.525  0.020  1.525
 9PN  C6   O6   single    1.405  0.020  1.405
 9PN  OAY  CAI  single    1.418  0.020  1.418
 9PN  CAH  CAI  single    1.538  0.020  1.538
 9PN  CAH  OAZ  single    1.402  0.020  1.402
 9PN  CAI  CAJ  single    1.512  0.020  1.512
 9PN  CAJ  OBB  single    1.406  0.020  1.406
 9PN  C4   H1   single    0.970  0.020  1.090
 9PN  C5   H2   single    0.970  0.020  1.090
 9PN  C6   H3   single    0.970  0.020  1.090
 9PN  C6   H4   single    0.970  0.020  1.090
 9PN  C3   H5   single    0.970  0.020  1.090
 9PN  CBP  H6   single    0.930  0.020  1.080
 9PN  CBO  H7   single    0.930  0.020  1.080
 9PN  CBT  H8   single    0.930  0.020  1.080
 9PN  CBS  H9   single    0.930  0.020  1.080
 9PN  CBR  H10  single    0.930  0.020  1.080
 9PN  CBN  H11  single    0.970  0.020  1.090
 9PN  CBN  H12  single    0.970  0.020  1.090
 9PN  CBU  H13  single    0.970  0.020  1.090
 9PN  CBU  H14  single    0.970  0.020  1.090
 9PN  CBM  H15  single    0.970  0.020  1.090
 9PN  CBM  H16  single    0.970  0.020  1.090
 9PN  CBH  H17  single    0.930  0.020  1.080
 9PN  CAG  H18  single    0.970  0.020  1.090
 9PN  CAK  H19  single    0.970  0.020  1.090
 9PN  OBA  H20  single    0.850  0.020  0.980
 9PN  CAI  H21  single    0.970  0.020  1.090
 9PN  CAJ  H22  single    0.970  0.020  1.090
 9PN  CAJ  H23  single    0.970  0.020  1.090
 9PN  OBB  H24  single    0.850  0.020  0.980
 9PN  CAH  H25  single    0.970  0.020  1.090
 9PN  OAZ  H26  single    0.850  0.020  0.980
 9PN  CAL  H27  single    0.970  0.020  1.090
 9PN  C1   H28  single    0.970  0.020  1.090
 9PN  C2   H29  single    0.970  0.020  1.090
 9PN  O2   H30  single    0.850  0.020  0.980
 9PN  O6   H31  single    0.850  0.020  0.980
 9PN  O4   H32  single    0.850  0.020  0.980
 9PN  CAM  H33  single    0.970  0.020  1.090
 9PN  CAO  H34  single    0.970  0.020  1.090
 9PN  CAP  H35  single    0.970  0.020  1.090
 9PN  CAP  H36  single    0.970  0.020  1.090
 9PN  OBG  H37  single    0.850  0.020  0.980
 9PN  CAN  H38  single    0.970  0.020  1.090
 9PN  OBE  H39  single    0.850  0.020  0.980
 9PN  CAR  H40  single    0.970  0.020  1.090
 9PN  OBC  H41  single    0.850  0.020  0.980
 9PN  CAQ  H42  single    0.970  0.020  1.090
 9PN  OBF  H43  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
 9PN  H1   C4   O4   111.46  3.000
 9PN  H1   C4   C3   108.28  3.000
 9PN  O4   C4   C3   107.93  3.000
 9PN  H1   C4   C5   108.28  3.000
 9PN  O4   C4   C5   111.31  3.000
 9PN  C3   C4   C5   109.51  3.000
 9PN  H2   C5   O5   110.19  3.000
 9PN  H2   C5   C6   108.86  3.000
 9PN  O5   C5   C6   107.93  3.000
 9PN  H2   C5   C4   108.03  3.000
 9PN  C6   C5   C4   111.60  3.000
 9PN  O5   C5   C4   110.23  3.000
 9PN  H4   C6   H3   107.04  3.000
 9PN  H4   C6   O6   112.01  3.000
 9PN  H3   C6   O6   111.32  3.000
 9PN  H4   C6   C5   108.81  3.000
 9PN  H3   C6   C5   108.41  3.000
 9PN  O6   C6   C5   109.14  3.000
 9PN  H5   C3   O3   110.36  3.000
 9PN  H5   C3   C2   108.86  3.000
 9PN  O3   C3   C2   108.86  3.000
 9PN  H5   C3   C4   108.38  3.000
 9PN  C2   C3   C4   110.75  3.000
 9PN  O3   C3   C4   109.62  3.000
 9PN  H6   CBP  NBQ  116.73  3.000
 9PN  H6   CBP  CBO  122.64  3.000
 9PN  NBQ  CBP  CBO  120.62  3.000
 9PN  H7   CBO  CBT  121.68  3.000
 9PN  H7   CBO  CBP  119.18  3.000
 9PN  CBT  CBO  CBP  119.14  3.000
 9PN  H8   CBT  CBS  120.36  3.000
 9PN  H8   CBT  CBO  120.36  3.000
 9PN  CBS  CBT  CBO  119.28  3.000
 9PN  H9   CBS  CBR  119.14  3.000
 9PN  H9   CBS  CBT  121.72  3.000
 9PN  CBR  CBS  CBT  119.14  3.000
 9PN  H10  CBR  NBQ  116.73  3.000
 9PN  H10  CBR  CBS  122.65  3.000
 9PN  NBQ  CBR  CBS  120.62  3.000
 9PN  CBN  NBQ  CBR  119.53  3.000
 9PN  CBN  NBQ  CBP  119.20  3.000
 9PN  CBR  NBQ  CBP  121.20  3.000
 9PN  H12  CBN  H11  107.83  3.000
 9PN  H12  CBN  CBU  111.45  3.000
 9PN  H11  CBN  CBU  111.48  3.000
 9PN  H12  CBN  NBQ  107.39  3.000
 9PN  H11  CBN  NBQ  107.54  3.000
 9PN  CBU  CBN  NBQ  110.97  3.000
 9PN  H14  CBU  H13  107.33  3.000
 9PN  H14  CBU  CBM  109.88  3.000
 9PN  H13  CBU  CBM  109.79  3.000
 9PN  H14  CBU  CBN  109.78  3.000
 9PN  H13  CBU  CBN  109.67  3.000
 9PN  CBM  CBU  CBN  110.34  3.000
 9PN  NBK  CBL  CBH  107.50  3.000
 9PN  CBH  CBL  CBM  129.81  3.000
 9PN  NBK  CBL  CBM  122.69  3.000
 9PN  H17  CBH  NBI  123.20  3.000
 9PN  H17  CBH  CBL  132.53  3.000
 9PN  NBI  CBH  CBL  104.27  3.000
 9PN  NBJ  NBK  CBL  109.56  3.000
 9PN  NBI  NBJ  NBK  107.84  3.000
 9PN  CAG  NBI  NBJ  121.08  3.000
 9PN  CAG  NBI  CBH  128.06  3.000
 9PN  NBJ  NBI  CBH  110.83  3.000
 9PN  H18  CAG  OAY  111.22  3.000
 9PN  H18  CAG  CAK  109.32  3.000
 9PN  OAY  CAG  CAK  110.91  3.000
 9PN  H18  CAG  NBI  106.32  3.000
 9PN  OAY  CAG  NBI  107.62  3.000
 9PN  CAK  CAG  NBI  111.36  3.000
 9PN  H19  CAK  CAL  108.20  3.000
 9PN  H19  CAK  OBA  111.81  3.000
 9PN  CAL  CAK  OBA  109.19  3.000
 9PN  H19  CAK  CAG  108.47  3.000
 9PN  CAL  CAK  CAG  108.30  3.000
 9PN  OBA  CAK  CAG  110.76  3.000
 9PN  H20  OBA  CAK  109.16  3.000
 9PN  CAI  OAY  CAG  112.49  3.000
 9PN  H21  CAI  CAH  108.31  3.000
 9PN  H21  CAI  CAJ  109.11  3.000
 9PN  CAH  CAI  CAJ  111.92  3.000
 9PN  H21  CAI  OAY  109.84  3.000
 9PN  CAJ  CAI  OAY  107.35  3.000
 9PN  CAH  CAI  OAY  110.30  3.000
 9PN  H23  CAJ  H22  107.10  3.000
 9PN  H23  CAJ  OBB  111.98  3.000
 9PN  H22  CAJ  OBB  111.54  3.000
 9PN  H23  CAJ  CAI  108.87  3.000
 9PN  H22  CAJ  CAI  108.35  3.000
 9PN  OBB  CAJ  CAI  108.90  3.000
 9PN  H24  OBB  CAJ  107.98  3.000
 9PN  H25  CAH  CAL  108.21  3.000
 9PN  H25  CAH  OAZ  111.37  3.000
 9PN  CAL  CAH  OAZ  108.28  3.000
 9PN  H25  CAH  CAI  108.30  3.000
 9PN  OAZ  CAH  CAI  111.03  3.000
 9PN  CAL  CAH  CAI  109.60  3.000
 9PN  H26  OAZ  CAH  108.81  3.000
 9PN  H27  CAL  O1   110.67  3.000
 9PN  H27  CAL  CAH  108.51  3.000
 9PN  O1   CAL  CAH  108.93  3.000
 9PN  H27  CAL  CAK  109.15  3.000
 9PN  CAH  CAL  CAK  110.34  3.000
 9PN  O1   CAL  CAK  109.23  3.000
 9PN  C1   O1   CAL  117.08  3.000
 9PN  H28  C1   O5   109.73  3.000
 9PN  H28  C1   C2   109.75  3.000
 9PN  O5   C1   C2   109.54  3.000
 9PN  H28  C1   O1   111.36  3.000
 9PN  O5   C1   O1   108.62  3.000
 9PN  C2   C1   O1   107.80  3.000
 9PN  H29  C2   O2   111.32  3.000
 9PN  H29  C2   C1   107.61  3.000
 9PN  O2   C2   C1   112.26  3.000
 9PN  H29  C2   C3   108.54  3.000
 9PN  C1   C2   C3   109.16  3.000
 9PN  O2   C2   C3   107.87  3.000
 9PN  H30  O2   C2   108.37  3.000
 9PN  C1   O5   C5   112.42  3.000
 9PN  H31  O6   C6   107.91  3.000
 9PN  H32  O4   C4   109.02  3.000
 9PN  CAM  O3   C3   118.29  3.000
 9PN  H33  CAM  CAQ  109.13  3.000
 9PN  H33  CAM  OBD  109.96  3.000
 9PN  CAQ  CAM  OBD  110.35  3.000
 9PN  H33  CAM  O3   111.49  3.000
 9PN  CAQ  CAM  O3   107.65  3.000
 9PN  OBD  CAM  O3   108.23  3.000
 9PN  CAO  OBD  CAM  113.51  3.000
 9PN  H34  CAO  CAN  108.36  3.000
 9PN  H34  CAO  CAP  108.91  3.000
 9PN  CAN  CAO  CAP  111.98  3.000
 9PN  H34  CAO  OBD  110.28  3.000
 9PN  CAN  CAO  OBD  109.23  3.000
 9PN  CAP  CAO  OBD  108.09  3.000
 9PN  H36  CAP  H35  107.02  3.000
 9PN  H36  CAP  OBG  111.91  3.000
 9PN  H35  CAP  OBG  111.62  3.000
 9PN  H36  CAP  CAO  108.85  3.000
 9PN  H35  CAP  CAO  108.27  3.000
 9PN  OBG  CAP  CAO  109.07  3.000
 9PN  H37  OBG  CAP  107.80  3.000
 9PN  H38  CAN  CAR  108.76  3.000
 9PN  H38  CAN  OBE  111.06  3.000
 9PN  CAR  CAN  OBE  111.17  3.000
 9PN  H38  CAN  CAO  108.12  3.000
 9PN  CAR  CAN  CAO  109.12  3.000
 9PN  OBE  CAN  CAO  108.55  3.000
 9PN  H39  OBE  CAN  107.95  3.000
 9PN  H40  CAR  CAQ  107.99  3.000
 9PN  H40  CAR  OBC  110.70  3.000
 9PN  CAQ  CAR  OBC  112.23  3.000
 9PN  H40  CAR  CAN  107.63  3.000
 9PN  CAQ  CAR  CAN  110.72  3.000
 9PN  OBC  CAR  CAN  107.50  3.000
 9PN  H41  OBC  CAR  108.83  3.000
 9PN  H42  CAQ  OBF  111.54  3.000
 9PN  H42  CAQ  CAR  108.91  3.000
 9PN  OBF  CAQ  CAR  107.54  3.000
 9PN  H42  CAQ  CAM  107.66  3.000
 9PN  OBF  CAQ  CAM  111.91  3.000
 9PN  CAR  CAQ  CAM  109.24  3.000
 9PN  H43  OBF  CAQ  109.02  3.000
 9PN  H16  CBM  H15  106.74  3.000
 9PN  H16  CBM  CBL  109.28  3.000
 9PN  H15  CBM  CBL  109.10  3.000
 9PN  H16  CBM  CBU  109.46  3.000
 9PN  H15  CBM  CBU  109.89  3.000
 9PN  CBL  CBM  CBU  112.21  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
 9PN  CONST_01  CBS  CBT  CBO  CBP     0.00   0.0  0
 9PN  CONST_02  CBS  CBR  NBQ  CBP     0.00   0.0  0
 9PN  CONST_03  CBR  CBS  CBT  CBO     0.00   0.0  0
 9PN  CONST_04  CBR  NBQ  CBP  CBO     0.00   0.0  0
 9PN  CONST_05  NBQ  CBR  CBS  CBT     0.00   0.0  0
 9PN  CONST_06  NBQ  CBP  CBO  CBT     0.00   0.0  0
 9PN  CONST_07  NBI  NBJ  NBK  CBL     0.00   0.0  0
 9PN  CONST_08  NBJ  NBI  CBH  CBL     0.00   0.0  0
 9PN  CONST_09  NBJ  NBK  CBL  CBH     0.00   0.0  0
 9PN  CONST_10  NBK  NBJ  NBI  CBH     0.00   0.0  0
 9PN  CONST_11  NBI  CBH  CBL  NBK     0.00   0.0  0
 9PN  CONST_12  CAG  NBI  CBH  CBL   180.00   0.0  0
 9PN  CONST_13  CAG  NBI  NBJ  NBK   180.00   0.0  0
 9PN  CONST_14  CBN  NBQ  CBP  CBO   180.00   0.0  0
 9PN  CONST_15  CBN  NBQ  CBR  CBS   180.00   0.0  0
 9PN  CONST_16  NBJ  NBK  CBL  CBM   180.00   0.0  0
 9PN  CONST_17  NBI  CBH  CBL  CBM   180.00   0.0  0
 9PN  CONST_18  H8   CBT  CBO  CBP   180.00   0.0  0
 9PN  CONST_19  H10  CBR  NBQ  CBP   180.00   0.0  0
 9PN  CONST_20  H9   CBS  CBT  CBO   180.00   0.0  0
 9PN  CONST_21  H6   CBP  CBO  CBT   180.00   0.0  0
 9PN  CONST_22  H7   CBO  CBT  CBS   180.00   0.0  0
 9PN  CONST_23  H17  CBH  CBL  NBK   180.00   0.0  0
 9PN  Var_01    CBU  CBN  NBQ  CBP    86.60  30.0  2
 9PN  Var_02    NBK  CBL  CBM  CBU   -68.30  30.0  2
 9PN  Var_03    CBM  CBU  CBN  NBQ  -179.49  30.0  3
 9PN  Var_04    CBL  CBM  CBU  CBN   177.45  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
 9PN  chir_01  C4   C3   O4   C5   positiv
 9PN  chir_02  C5   O5   C4   C6   negativ
 9PN  chir_03  C3   O3   C4   C2   negativ
 9PN  chir_04  CAG  OAY  NBI  CAK  negativ
 9PN  chir_05  CAK  OBA  CAG  CAL  negativ
 9PN  chir_06  CAI  OAY  CAH  CAJ  negativ
 9PN  chir_07  CAH  OAZ  CAI  CAL  positiv
 9PN  chir_08  CAL  O1   CAK  CAH  positiv
 9PN  chir_09  C1   O5   O1   C2   negativ
 9PN  chir_10  C2   O2   C1   C3   negativ
 9PN  chir_11  CAM  OBD  O3   CAQ  negativ
 9PN  chir_12  CAO  OBD  CAP  CAN  positiv
 9PN  chir_13  CAN  OBE  CAO  CAR  positiv
 9PN  chir_14  CAR  OBC  CAQ  CAN  positiv
 9PN  chir_15  CAQ  OBF  CAR  CAM  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
 9PN  plan-1  CBL  0.020
 9PN  plan-1  CBH  0.020
 9PN  plan-1  NBK  0.020
 9PN  plan-1  NBJ  0.020
 9PN  plan-1  NBI  0.020
 9PN  plan-1  CAG  0.020
 9PN  plan-1  H17  0.020
 9PN  plan-1  CBM  0.020
 9PN  plan-2  CBP  0.020
 9PN  plan-2  CBO  0.020
 9PN  plan-2  CBT  0.020
 9PN  plan-2  CBS  0.020
 9PN  plan-2  CBR  0.020
 9PN  plan-2  NBQ  0.020
 9PN  plan-2  CBN  0.020
 9PN  plan-2  H7   0.020
 9PN  plan-2  H8   0.020
 9PN  plan-2  H9   0.020
 9PN  plan-2  H10  0.020
 9PN  plan-2  H6   0.020

