# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:36:21 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
#
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
 IS1  IS1  3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium  ligand  76  38  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IS1
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
 IS1  CAM   C  CR16  0  -0.260  -11.5659   0.4993  -0.0815
 IS1  CAI   C  CR16  0  -0.245  -12.5810   1.3325  -0.5297
 IS1  CAH   C  CR16  0  -0.254  -12.6630   1.6690  -1.8746
 IS1  CAJ   C  CR16  0  -0.247  -11.7353   1.1575  -2.7731
 IS1  CAN   C  CR16  0  -0.274  -10.7342   0.3048  -2.3304
 IS1  CBE   C  CR6   0  -0.069  -10.6344  -0.0155  -0.9797
 IS1  CBC   C  C     0   0.513   -9.6009  -1.0081  -0.5447
 IS1  OAB   O  O     0  -0.492   -9.5545  -2.0977  -1.1038
 IS1  NBK   N  NT    0  -0.440   -8.7954  -0.6701   0.4827
 IS1  CAY   C  CH2   0  -0.323   -8.5173   0.6965   0.9010
 IS1  CAW   C  CH2   0  -0.409   -7.1159   1.1104   0.4698
 IS1  CAX   C  CH2   0  -0.317   -7.8336  -1.6298   1.0033
 IS1  CAV   C  CH2   0  -0.425   -6.4134  -1.2784   0.5786
 IS1  CBF   C  CH1   0  -0.242   -6.0483   0.1485   0.9861
 IS1  CAU   C  CH2   0  -0.404   -4.6610   0.5666   0.5056
 IS1  CAS   C  CH2   0  -0.428   -3.5130  -0.1996   1.1512
 IS1  CAR   C  CH2   0  -0.475   -2.1535   0.2961   0.6780
 IS1  CAT   C  CH2   0  -0.237   -1.0052  -0.4363   1.3520
 IS1  NAZ   N  NH1   0  -0.664    0.2649   0.0886   0.8951
 IS1  CBB   C  C     0   0.584    1.4447  -0.4610   1.2079
 IS1  OAA   O  O     0  -0.496    1.5567  -1.4759   1.8846
 IS1  CAF   C  C1    0  -0.404    2.6188   0.2727   0.6628
 IS1  CAG   C  C1    0  -0.225    3.8574  -0.1548   0.9035
 IS1  CBD   C  CR6   0   0.034    5.0792   0.4930   0.4369
 IS1  CAP   C  CR16  0   0.070    6.2884  -0.1185   0.7075
 IS1  CAL   C  CR16  0  -0.145    5.1160   1.7071  -0.2561
 IS1  CAK   C  CR16  0  -0.323    6.3278   2.2468  -0.6361
 IS1  CAO   C  CR16  0   0.062    7.4978   1.5834  -0.3311
 IS1  NBL   N  NR6   1  -0.453    7.4511   0.4205   0.3215
 IS1  C1'   C  CH1   0   0.152    8.6959  -0.3655   0.6326
 IS1  O4'   O  O2    0  -0.482    9.8006   0.4495   0.5442
 IS1  C4'   C  CH1   0  -0.005   10.6748   0.0317  -0.5153
 IS1  C5'   C  CH2   0  -0.156   11.2673   1.2271  -1.2166
 IS1  O5'   O  OH1   0  -0.664   12.0806   1.9301  -0.3138
 IS1  C3'   C  CH1   0  -0.037    9.7959  -0.8366  -1.4085
 IS1  O3'   O  OH1   0  -0.650   10.5793  -1.7446  -2.1228
 IS1  C2'   C  CH1   0  -0.041    8.8681  -1.5010  -0.3812
 IS1  O2'   O  OH1   0  -0.654    9.5134  -2.5459   0.2837
 IS1  HAM   H  HCR6  0   0.267  -11.5062   0.2427   0.9691
 IS1  HAI   H  HCR6  0   0.261  -13.3076   1.7197   0.1726
 IS1  HAH   H  HCR6  0   0.261  -13.4508   2.3246  -2.2224
 IS1  HAJ   H  HCR6  0   0.261  -11.7956   1.4169  -3.8220
 IS1  HAN   H  HCR6  0   0.260  -10.0226  -0.1032  -3.0370
 IS1  HAY   H  HCH2  0   0.272   -9.2534   1.3794   0.4866
 IS1  HAYA  H  HCH2  0   0.241   -8.6042   0.7505   1.9906
 IS1  HAW   H  HCH2  0   0.219   -7.0753   1.1529  -0.6245
 IS1  HAWA  H  HCH2  0   0.239   -6.9207   2.1223   0.8345
 IS1  HAX   H  HCH2  0   0.242   -7.9067  -1.6124   2.0956
 IS1  HAXA  H  HCH2  0   0.262   -8.1050  -2.6292   0.6746
 IS1  HAV   H  HCH2  0   0.241   -5.7273  -2.0008   1.0262
 IS1  HAVA  H  HCH2  0   0.221   -6.3240  -1.3834  -0.5082
 IS1  HBF   H  HCH1  0   0.214   -6.0575   0.1995   2.0842
 IS1  HAU   H  HCH2  0   0.211   -4.6083   0.4581  -0.5841
 IS1  HAUA  H  HCH2  0   0.220   -4.5291   1.6348   0.7096
 IS1  HAS   H  HCH2  0   0.218   -3.5812  -0.0991   2.2398
 IS1  HASA  H  HCH2  0   0.225   -3.6034  -1.2685   0.9372
 IS1  HAR   H  HCH2  0   0.233   -2.0746   0.1739  -0.4065
 IS1  HARA  H  HCH2  0   0.230   -2.0692   1.3690   0.8799
 IS1  HAT   H  HCH2  0   0.235   -1.0842  -0.3338   2.4390
 IS1  HATA  H  HCH2  0   0.238   -1.0599  -1.5048   1.1303
 IS1  HNAZ  H  HNH1  0   0.408    0.2541   0.9419   0.3590
 IS1  HAF   H  H     0   0.287    2.4283   1.1616   0.0720
 IS1  HAG   H  H     0   0.280    3.9939  -1.0536   1.4950
 IS1  HAP   H  HCR6  0   0.355    6.3453  -1.0538   1.2477
 IS1  HAL   H  HCR6  0   0.308    4.2029   2.2378  -0.4893
 IS1  HAK   H  HCR6  0   0.322    6.3817   3.1864  -1.1646
 IS1  HAO   H  HCR6  0   0.357    8.4662   1.9784  -0.5912
 IS1  H1'   H  HCH1  0   0.321    8.5505  -0.7318   1.6515
 IS1  H4'   H  HCH1  0   0.264   11.4815  -0.5739  -0.0866
 IS1  H5'   H  HCH2  0   0.224   11.8338   0.8465  -2.0761
 IS1  H5'A  H  HCH2  0   0.201   10.4634   1.8558  -1.6243
 IS1  HO5'  H  HOH1  0   0.462   12.4859   2.6648  -0.7833
 IS1  H3'   H  HCH1  0   0.252    9.1994  -0.2030  -2.0793
 IS1  HO3'  H  HOH1  0   0.473   10.0791  -2.0610  -2.8822
 IS1  H2'   H  HCH1  0   0.278    7.9140  -1.8191  -0.8195
 IS1  HO2'  H  HOH1  0   0.458   10.0513  -3.0209  -0.3628

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
 IS1  CAM  CAI   aromatic  1.388  0.020  1.388
 IS1  CAM  CBE   aromatic  1.393  0.020  1.393
 IS1  CAI  CAH   aromatic  1.389  0.020  1.389
 IS1  CAH  CAJ   aromatic  1.389  0.020  1.389
 IS1  CAJ  CAN   aromatic  1.388  0.020  1.388
 IS1  CAN  CBE   aromatic  1.392  0.020  1.392
 IS1  CBE  CBC   single    1.498  0.020  1.498
 IS1  CBC  OAB   double    1.225  0.020  1.225
 IS1  CBC  NBK   single    1.349  0.020  1.349
 IS1  NBK  CAY   single    1.456  0.020  1.456
 IS1  NBK  CAX   single    1.455  0.020  1.455
 IS1  CAY  CAW   single    1.523  0.020  1.523
 IS1  CAW  CBF   single    1.527  0.020  1.527
 IS1  CAX  CAV   single    1.523  0.020  1.523
 IS1  CAV  CBF   single    1.528  0.020  1.528
 IS1  CBF  CAU   single    1.527  0.020  1.527
 IS1  CAU  CAS   single    1.524  0.020  1.524
 IS1  CAS  CAR   single    1.523  0.020  1.523
 IS1  CAR  CAT   single    1.520  0.020  1.520
 IS1  CAT  NAZ   single    1.448  0.020  1.448
 IS1  NAZ  CBB   single    1.339  0.020  1.339
 IS1  CBB  OAA   double    1.225  0.020  1.225
 IS1  CBB  CAF   single    1.488  0.020  1.488
 IS1  CAF  CAG   double    1.332  0.020  1.332
 IS1  CAG  CBD   single    1.459  0.020  1.459
 IS1  CBD  CAP   aromatic  1.382  0.020  1.382
 IS1  CBD  CAL   aromatic  1.399  0.020  1.399
 IS1  CAP  NBL   aromatic  1.338  0.020  1.338
 IS1  CAL  CAK   aromatic  1.380  0.020  1.380
 IS1  CAK  CAO   aromatic  1.379  0.020  1.379
 IS1  CAO  NBL   aromatic  1.334  0.020  1.334
 IS1  NBL  C1'   single    1.505  0.020  1.505
 IS1  C1'  O4'   single    1.376  0.020  1.376
 IS1  C1'  C2'   single    1.532  0.020  1.532
 IS1  O4'  C4'   single    1.436  0.020  1.436
 IS1  C4'  C5'   single    1.507  0.020  1.507
 IS1  C4'  C3'   single    1.525  0.020  1.525
 IS1  C5'  O5'   single    1.404  0.020  1.404
 IS1  C3'  O3'   single    1.396  0.020  1.396
 IS1  C3'  C2'   single    1.535  0.020  1.535
 IS1  C2'  O2'   single    1.397  0.020  1.397
 IS1  CAM  HAM   single    0.930  0.020  1.080
 IS1  CAI  HAI   single    0.930  0.020  1.080
 IS1  CAH  HAH   single    0.930  0.020  1.080
 IS1  CAJ  HAJ   single    0.930  0.020  1.080
 IS1  CAN  HAN   single    0.930  0.020  1.080
 IS1  CAY  HAY   single    0.970  0.020  1.090
 IS1  CAY  HAYA  single    0.970  0.020  1.090
 IS1  CAW  HAW   single    0.970  0.020  1.090
 IS1  CAW  HAWA  single    0.970  0.020  1.090
 IS1  CAX  HAX   single    0.970  0.020  1.090
 IS1  CAX  HAXA  single    0.970  0.020  1.090
 IS1  CAV  HAV   single    0.970  0.020  1.090
 IS1  CAV  HAVA  single    0.970  0.020  1.090
 IS1  CBF  HBF   single    0.970  0.020  1.090
 IS1  CAU  HAU   single    0.970  0.020  1.090
 IS1  CAU  HAUA  single    0.970  0.020  1.090
 IS1  CAS  HAS   single    0.970  0.020  1.090
 IS1  CAS  HASA  single    0.970  0.020  1.090
 IS1  CAR  HAR   single    0.970  0.020  1.090
 IS1  CAR  HARA  single    0.970  0.020  1.090
 IS1  CAT  HAT   single    0.970  0.020  1.090
 IS1  CAT  HATA  single    0.970  0.020  1.090
 IS1  NAZ  HNAZ  single    0.860  0.020  1.020
 IS1  CAF  HAF   single    0.930  0.020  1.080
 IS1  CAG  HAG   single    0.930  0.020  1.080
 IS1  CAP  HAP   single    0.930  0.020  1.080
 IS1  CAL  HAL   single    0.930  0.020  1.080
 IS1  CAK  HAK   single    0.930  0.020  1.080
 IS1  CAO  HAO   single    0.930  0.020  1.080
 IS1  C1'  H1'   single    0.970  0.020  1.090
 IS1  C4'  H4'   single    0.970  0.020  1.090
 IS1  C5'  H5'   single    0.970  0.020  1.090
 IS1  C5'  H5'A  single    0.970  0.020  1.090
 IS1  O5'  HO5'  single    0.850  0.020  0.980
 IS1  C3'  H3'   single    0.970  0.020  1.090
 IS1  O3'  HO3'  single    0.850  0.020  0.980
 IS1  C2'  H2'   single    0.970  0.020  1.090
 IS1  O2'  HO2'  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
 IS1  HAM   CAM  CBE  120.07  3.000
 IS1  HAM   CAM  CAI  119.72  3.000
 IS1  CBE   CAM  CAI  120.20  3.000
 IS1  HAI   CAI  CAH  120.14  3.000
 IS1  HAI   CAI  CAM  119.77  3.000
 IS1  CAH   CAI  CAM  120.09  3.000
 IS1  HAH   CAH  CAJ  120.09  3.000
 IS1  HAH   CAH  CAI  120.06  3.000
 IS1  CAJ   CAH  CAI  119.85  3.000
 IS1  HAJ   CAJ  CAN  119.78  3.000
 IS1  HAJ   CAJ  CAH  120.10  3.000
 IS1  CAN   CAJ  CAH  120.12  3.000
 IS1  HAN   CAN  CBE  119.97  3.000
 IS1  HAN   CAN  CAJ  119.84  3.000
 IS1  CBE   CAN  CAJ  120.19  3.000
 IS1  CBC   CBE  CAN  118.94  3.000
 IS1  CBC   CBE  CAM  121.29  3.000
 IS1  CAN   CBE  CAM  119.53  3.000
 IS1  NBK   CBC  OAB  123.22  3.000
 IS1  NBK   CBC  CBE  117.86  3.000
 IS1  OAB   CBC  CBE  118.87  3.000
 IS1  CAX   NBK  CAY  112.95  3.000
 IS1  CAX   NBK  CBC  120.14  3.000
 IS1  CAY   NBK  CBC  124.63  3.000
 IS1  HAYA  CAY  HAY  107.16  3.000
 IS1  HAYA  CAY  CAW  109.96  3.000
 IS1  HAY   CAY  CAW  110.16  3.000
 IS1  HAYA  CAY  NBK  108.49  3.000
 IS1  HAY   CAY  NBK  110.55  3.000
 IS1  CAW   CAY  NBK  110.45  3.000
 IS1  HAWA  CAW  HAW  106.90  3.000
 IS1  HAWA  CAW  CBF  110.21  3.000
 IS1  HAW   CAW  CBF  109.64  3.000
 IS1  HAWA  CAW  CAY  108.74  3.000
 IS1  HAW   CAW  CAY  109.10  3.000
 IS1  CBF   CAW  CAY  112.10  3.000
 IS1  HAXA  CAX  HAX  107.45  3.000
 IS1  HAXA  CAX  CAV  111.14  3.000
 IS1  HAX   CAX  CAV  109.68  3.000
 IS1  HAXA  CAX  NBK  109.47  3.000
 IS1  HAX   CAX  NBK  107.60  3.000
 IS1  CAV   CAX  NBK  111.37  3.000
 IS1  HAVA  CAV  HAV  106.98  3.000
 IS1  HAVA  CAV  CBF  109.54  3.000
 IS1  HAV   CAV  CBF  110.99  3.000
 IS1  HAVA  CAV  CAX  109.30  3.000
 IS1  HAV   CAV  CAX  108.59  3.000
 IS1  CBF   CAV  CAX  111.33  3.000
 IS1  HBF   CBF  CAU  108.01  3.000
 IS1  HBF   CBF  CAV  107.92  3.000
 IS1  CAU   CBF  CAV  112.88  3.000
 IS1  HBF   CBF  CAW  107.62  3.000
 IS1  CAU   CBF  CAW  110.88  3.000
 IS1  CAV   CBF  CAW  109.33  3.000
 IS1  HAUA  CAU  HAU  106.01  3.000
 IS1  HAUA  CAU  CAS  108.71  3.000
 IS1  HAU   CAU  CAS  109.58  3.000
 IS1  HAUA  CAU  CBF  108.53  3.000
 IS1  HAU   CAU  CBF  109.23  3.000
 IS1  CAS   CAU  CBF  114.43  3.000
 IS1  HASA  CAS  HAS  106.20  3.000
 IS1  HASA  CAS  CAR  109.33  3.000
 IS1  HAS   CAS  CAR  109.55  3.000
 IS1  HASA  CAS  CAU  110.25  3.000
 IS1  HAS   CAS  CAU  109.16  3.000
 IS1  CAR   CAS  CAU  112.17  3.000
 IS1  HARA  CAR  HAR  106.66  3.000
 IS1  HARA  CAR  CAT  109.41  3.000
 IS1  HAR   CAR  CAT  109.35  3.000
 IS1  HARA  CAR  CAS  109.29  3.000
 IS1  HAR   CAR  CAS  109.64  3.000
 IS1  CAT   CAR  CAS  112.33  3.000
 IS1  HATA  CAT  HAT  106.83  3.000
 IS1  HATA  CAT  NAZ  109.53  3.000
 IS1  HAT   CAT  NAZ  110.04  3.000
 IS1  HATA  CAT  CAR  110.09  3.000
 IS1  HAT   CAT  CAR  109.92  3.000
 IS1  NAZ   CAT  CAR  110.37  3.000
 IS1  HNAZ  NAZ  CBB  118.78  3.000
 IS1  HNAZ  NAZ  CAT  117.73  3.000
 IS1  CBB   NAZ  CAT  123.40  3.000
 IS1  CAF   CBB  OAA  122.60  3.000
 IS1  CAF   CBB  NAZ  114.04  3.000
 IS1  OAA   CBB  NAZ  123.36  3.000
 IS1  HAF   CAF  CAG  121.66  3.000
 IS1  HAF   CAF  CBB  117.73  3.000
 IS1  CAG   CAF  CBB  120.61  3.000
 IS1  HAG   CAG  CBD  115.90  3.000
 IS1  HAG   CAG  CAF  118.78  3.000
 IS1  CBD   CAG  CAF  125.32  3.000
 IS1  CAL   CBD  CAP  117.27  3.000
 IS1  CAL   CBD  CAG  124.46  3.000
 IS1  CAP   CBD  CAG  118.27  3.000
 IS1  HAP   CAP  NBL  116.53  3.000
 IS1  HAP   CAP  CBD  121.77  3.000
 IS1  NBL   CAP  CBD  121.70  3.000
 IS1  HAL   CAL  CAK  119.35  3.000
 IS1  HAL   CAL  CBD  120.70  3.000
 IS1  CAK   CAL  CBD  119.94  3.000
 IS1  HAK   CAK  CAO  118.99  3.000
 IS1  HAK   CAK  CAL  121.27  3.000
 IS1  CAO   CAK  CAL  119.73  3.000
 IS1  HAO   CAO  NBL  117.96  3.000
 IS1  HAO   CAO  CAK  122.18  3.000
 IS1  NBL   CAO  CAK  119.85  3.000
 IS1  C1'   NBL  CAO  121.84  3.000
 IS1  C1'   NBL  CAP  116.65  3.000
 IS1  CAO   NBL  CAP  121.50  3.000
 IS1  H1'   C1'  C2'  112.56  3.000
 IS1  H1'   C1'  O4'  111.43  3.000
 IS1  C2'   C1'  O4'  107.84  3.000
 IS1  H1'   C1'  NBL  104.95  3.000
 IS1  C2'   C1'  NBL  110.08  3.000
 IS1  O4'   C1'  NBL  109.97  3.000
 IS1  C4'   O4'  C1'  111.34  3.000
 IS1  H4'   C4'  C3'  109.81  3.000
 IS1  H4'   C4'  C5'  109.32  3.000
 IS1  C3'   C4'  C5'  113.93  3.000
 IS1  H4'   C4'  O4'  108.69  3.000
 IS1  C3'   C4'  O4'  104.31  3.000
 IS1  C5'   C4'  O4'  110.60  3.000
 IS1  H5'A  C5'  H5'  106.59  3.000
 IS1  H5'A  C5'  O5'  112.08  3.000
 IS1  H5'   C5'  O5'  112.23  3.000
 IS1  H5'A  C5'  C4'  109.80  3.000
 IS1  H5'   C5'  C4'  107.00  3.000
 IS1  O5'   C5'  C4'  109.00  3.000
 IS1  HO5'  O5'  C5'  108.22  3.000
 IS1  H3'   C3'  C2'  109.27  3.000
 IS1  H3'   C3'  O3'  111.56  3.000
 IS1  C2'   C3'  O3'  113.58  3.000
 IS1  H3'   C3'  C4'  110.02  3.000
 IS1  C2'   C3'  C4'  101.70  3.000
 IS1  O3'   C3'  C4'  110.29  3.000
 IS1  HO3'  O3'  C3'  109.01  3.000
 IS1  H2'   C2'  O2'  112.03  3.000
 IS1  H2'   C2'  C3'  112.56  3.000
 IS1  O2'   C2'  C3'  111.29  3.000
 IS1  H2'   C2'  C1'  112.43  3.000
 IS1  O2'   C2'  C1'  106.94  3.000
 IS1  C3'   C2'  C1'  100.95  3.000
 IS1  HO2'  O2'  C2'  107.85  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
 IS1  CONST_01  CAJ   CAH  CAI  CAM     0.00   0.0  0
 IS1  CONST_02  CAJ   CAN  CBE  CAM     0.00   0.0  0
 IS1  CONST_03  CAN   CBE  CAM  CAI     0.00   0.0  0
 IS1  CONST_04  CAN   CAJ  CAH  CAI     0.00   0.0  0
 IS1  CONST_05  CBE   CAM  CAI  CAH     0.00   0.0  0
 IS1  CONST_06  CBE   CAN  CAJ  CAH     0.00   0.0  0
 IS1  CONST_07  CAO   NBL  CAP  CBD     0.00   0.0  0
 IS1  CONST_08  CAO   CAK  CAL  CBD     0.00   0.0  0
 IS1  CONST_09  CAK   CAL  CBD  CAP     0.00   0.0  0
 IS1  CONST_10  CAK   CAO  NBL  CAP     0.00   0.0  0
 IS1  CONST_11  NBL   CAP  CBD  CAL     0.00   0.0  0
 IS1  CONST_12  NBL   CAO  CAK  CAL     0.00   0.0  0
 IS1  CONST_13  C1'   NBL  CAP  CBD   180.00   0.0  0
 IS1  CONST_14  C1'   NBL  CAO  CAK   180.00   0.0  0
 IS1  CONST_15  CBC   CBE  CAM  CAI   180.00   0.0  0
 IS1  CONST_16  CBC   CBE  CAN  CAJ   180.00   0.0  0
 IS1  CONST_17  NBL   CAP  CBD  CAG   180.00   0.0  0
 IS1  CONST_18  CAK   CAL  CBD  CAG   180.00   0.0  0
 IS1  CONST_20  CAX   NBK  CBC  CBE   180.00   0.0  0
 IS1  CONST_21  HAH   CAH  CAI  CAM   180.00   0.0  0
 IS1  CONST_22  HAN   CAN  CBE  CAM   180.00   0.0  0
 IS1  CONST_23  HAJ   CAJ  CAH  CAI   180.00   0.0  0
 IS1  CONST_24  HAM   CAM  CAI  CAH   180.00   0.0  0
 IS1  CONST_25  HAI   CAI  CAH  CAJ   180.00   0.0  0
 IS1  CONST_26  HAK   CAK  CAL  CBD   180.00   0.0  0
 IS1  CONST_27  HAL   CAL  CBD  CAP   180.00   0.0  0
 IS1  CONST_28  HAO   CAO  NBL  CAP   180.00   0.0  0
 IS1  CONST_29  HAP   CAP  CBD  CAL   180.00   0.0  0
 IS1  CONST_31  CAX   NBK  CBC  OAB     0.00   0.0  0
 IS1  CONST_32  OAA   CBB  NAZ  CAT     0.00   0.0  0
 IS1  CONST_33  CAF   CBB  NAZ  CAT   180.00   0.0  0
 IS1  CONST_34  HNAZ  NAZ  CBB  OAA   180.00   0.0  0
 IS1  Var_01    CBF   CAW  CAY  NBK   -55.47  30.0  1
 IS1  Var_02    CBF   CAV  CAX  NBK    55.20  30.0  1
 IS1  Var_03    CAV   CAX  NBK  CAY   -57.83  30.0  1
 IS1  Var_04    CAX   NBK  CAY  CAW    57.48  30.0  1
 IS1  Var_05    NBK   CBC  CBE  CAM   -55.56  30.0  2
 IS1  Var_06    CAP   CBD  CAG  CAF  -176.38  30.0  2
 IS1  Var_07    CBD   CAG  CAF  CBB  -179.12   0.0  2
 IS1  Var_08    CAR   CAS  CAU  CBF  -177.68  30.0  3
 IS1  Var_09    CAT   CAR  CAS  CAU   178.22  30.0  3
 IS1  Var_10    NAZ   CAT  CAR  CAS  -178.67  30.0  3
 IS1  Var_11    CBB   NAZ  CAT  CAR  -172.48  30.0  3
 IS1  Var_12    CAG   CAF  CBB  NAZ   179.49  30.0  2

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
 IS1  chir_01  CBF  CAW  CAV  CAU  negativ
 IS1  chir_02  C1'  NBL  O4'  C2'  positiv
 IS1  chir_03  C4'  O4'  C5'  C3'  positiv
 IS1  chir_04  C3'  O3'  C4'  C2'  positiv
 IS1  chir_05  C2'  O2'  C3'  C1'  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
 IS1  plan-1  CAM   0.020
 IS1  plan-1  CAI   0.020
 IS1  plan-1  CAH   0.020
 IS1  plan-1  CAJ   0.020
 IS1  plan-1  CAN   0.020
 IS1  plan-1  CBE   0.020
 IS1  plan-1  CBC   0.020
 IS1  plan-1  HAM   0.020
 IS1  plan-1  HAI   0.020
 IS1  plan-1  HAH   0.020
 IS1  plan-1  HAJ   0.020
 IS1  plan-1  HAN   0.020
 IS1  plan-2  CBE   0.020
 IS1  plan-2  CBC   0.020
 IS1  plan-2  OAB   0.020
 IS1  plan-2  NBK   0.020
 IS1  plan-2  CAY   0.020
 IS1  plan-2  CAX   0.020
 IS1  plan-3  CAG   0.020
 IS1  plan-3  CBD   0.020
 IS1  plan-3  CAP   0.020
 IS1  plan-3  CAL   0.020
 IS1  plan-3  CAK   0.020
 IS1  plan-3  CAO   0.020
 IS1  plan-3  NBL   0.020
 IS1  plan-3  C1'   0.020
 IS1  plan-3  HAP   0.020
 IS1  plan-3  HAL   0.020
 IS1  plan-3  HAK   0.020
 IS1  plan-3  HAO   0.020
 IS1  plan-4  CAT   0.020
 IS1  plan-4  NAZ   0.020
 IS1  plan-4  CBB   0.020
 IS1  plan-4  OAA   0.020
 IS1  plan-4  CAF   0.020
 IS1  plan-4  HNAZ  0.020
 IS1  plan-5  CBB   0.020
 IS1  plan-5  CAF   0.020
 IS1  plan-5  CAG   0.020
 IS1  plan-5  CBD   0.020
 IS1  plan-5  HAF   0.020
 IS1  plan-5  HAG   0.020

