# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:55:09 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
#
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
 I0W  I0W  "3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate"
  ligand  83  44  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I0W
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
 I0W  CAA  C   CH3    0  -0.775  54.4166  -29.7553    5.1807
 I0W  CAB  C   C      0   0.518  53.5381  -29.3682    4.0159
 I0W  CAE  C   CH2    0  -0.273  53.2965  -29.5076    1.5619
 I0W  CAF  C   CH1    0  -0.257  52.6679  -30.7705    0.9809
 I0W  CAG  C   CH2    0  -0.455  51.5877  -31.3537    1.8847
 I0W  CAH  C   CH2    0  -0.314  50.9562  -32.5833    1.2687
 I0W  CAJ  C   CH2    0  -0.316  51.4241  -31.7177   -0.9953
 I0W  CAK  C   CH2    0  -0.454  52.0604  -30.4841   -0.3880
 I0W  CAL  C   CH2    0  -0.374  49.7270  -33.5155   -0.6330
 I0W  CAM  C   CR6    0   0.183  49.2020  -33.3447   -2.0281
 I0W  CAN  C   CR16   0  -0.423  49.8162  -34.0059   -3.0704
 I0W  CAO  C   CR6    0   0.536  49.2551  -33.8589   -4.3402
 I0W  CAQ  C   CR6    0   0.279  47.6266  -32.4525   -3.5911
 I0W  CAR  C   CR16   0  -0.399  48.0773  -32.5600   -2.2844
 I0W  CAS  C   CR6    0   0.057  46.4628  -31.6172   -3.9622
 I0W  CAT  C   CR16   0  -0.270  46.0389  -30.5717   -3.1452
 I0W  CAU  C   CR6    0  -0.025  44.9518  -29.8050   -3.5280
 I0W  CAW  C   CR16   0  -0.181  44.2665  -30.0447   -4.7077
 I0W  CAX  C   CR6    0  -0.026  44.7104  -31.0836   -5.5108
 I0W  CAZ  C   CR16   0  -0.230  45.7934  -31.8682   -5.1590
 I0W  CBB  C   CR6    0   0.233  49.2501  -34.5668   -6.5783
 I0W  CBC  C   CR16   0  -0.186  49.3972  -33.5394   -7.4983
 I0W  CBD  C   CR16   0  -0.402  48.8153  -33.6626   -8.7412
 I0W  CBE  C   CR6    0   0.551  48.0905  -34.8318   -9.0414
 I0W  CBG  C   CR16   0  -0.111  48.5175  -35.6742   -6.9474
 I0W  CBI  C   CH2    0  -0.325  47.3066  -33.9565  -11.1958
 I0W  CBJ  C   CH2    0  -0.310  47.2037  -34.4575  -12.6205
 I0W  CBL  C   CH2    0  -0.278  46.0024  -35.9372  -14.1882
 I0W  CBM  C   CH2    0  -0.637  44.7723  -36.7873  -14.4189
 I0W  CBN  C   C      0   0.438  44.5476  -37.1168  -15.9164
 I0W  CBQ  C   CH2    0  -0.326  46.3984  -36.5975  -11.8080
 I0W  CBR  C   CH2    0  -0.316  46.4984  -36.0817  -10.3905
 I0W  NAD  N   NH1    0  -0.627  53.9899  -29.7451    2.8048
 I0W  NAI  N   NT1    1  -0.531  50.3796  -32.2847   -0.0851
 I0W  NAP  N   N      0  -0.472  48.2133  -33.1130   -4.5929
 I0W  NBF  N   N      0  -0.469  47.9564  -35.8000   -8.1410
 I0W  NBH  N   NT     0  -0.510  47.5122  -35.0524  -10.2752
 I0W  NBK  N   NT1    1  -0.535  46.1340  -35.4833  -12.7628
 I0W  OAC  O   O      0  -0.499  52.4947  -28.7513    4.1808
 I0W  OBA  O   O2     0  -0.514  49.8516  -34.5335   -5.3414
 I0W  OBO  O   O      0  -0.594  45.3965  -36.6898  -16.7208
 I0W  OBP  O   OC    -1  -0.603  43.5307  -37.7868  -16.1656
 I0W  CL1  CL  CL     0  -0.105  44.4393  -28.5021   -2.5136
 I0W  CL2  CL  CL     0  -0.107  43.8837  -31.4023   -6.9957
 I0W  HAA  H   HCH3   0   0.263  53.8377  -30.3551    5.8827
 I0W  HAB  H   HCH3   0   0.247  55.3031  -30.3187    4.8964
 I0W  HAC  H   HCH3   0   0.264  54.7335  -28.8562    5.7095
 I0W  HAF  H   HCH2   0   0.256  54.0042  -29.0934    0.8394
 I0W  HAE  H   HCH2   0   0.248  52.5298  -28.7510    1.7295
 I0W  HAG  H   HCH1   0   0.245  53.4559  -31.5231    0.8525
 I0W  HAH  H   HCH2   0   0.276  51.9971  -31.6524    2.8507
 I0W  HAI  H   HCH2   0   0.251  50.8175  -30.6011    2.0811
 I0W  HAK  H   HCH2   0   0.308  50.1453  -32.9711    1.8833
 I0W  HAJ  H   HCH2   0   0.296  51.6914  -33.3748    1.1171
 I0W  HAM  H   HCH2   0   0.310  50.9474  -31.4838   -1.9445
 I0W  HAL  H   HCH2   0   0.296  52.1572  -32.5099   -1.1567
 I0W  HAO  H   HCH2   0   0.277  52.8218  -30.1332   -1.0872
 I0W  HAN  H   HCH2   0   0.254  51.3143  -29.6869   -0.3065
 I0W  HAQ  H   HCH2   0   0.330  48.9222  -33.7719    0.0559
 I0W  HAP  H   HCH2   0   0.322  50.4742  -34.3065   -0.5979
 I0W  HAR  H   HCR6   0   0.292  50.6871  -34.6294   -2.9155
 I0W  HAS  H   HCR6   0   0.283  47.5629  -32.0697   -1.4683
 I0W  HAT  H   HCR6   0   0.284  46.5581  -30.3299   -2.2282
 I0W  HAW  H   HCR6   0   0.304  43.4189  -29.4386   -4.9956
 I0W  HAZ  H   HCR6   0   0.285  46.1213  -32.6719   -5.8029
 I0W  HBC  H   HCR6   0   0.285  49.9614  -32.6494   -7.2508
 I0W  HBD  H   HCR6   0   0.279  48.9320  -32.8547   -9.4471
 I0W  HBG  H   HCR6   0   0.273  48.3791  -36.4967   -6.2523
 I0W  HBJ  H   HCH2   0   0.293  48.1507  -33.2722  -11.1853
 I0W  HBI  H   HCH2   0   0.257  46.4106  -33.3764  -10.9357
 I0W  HBL  H   HCH2   0   0.300  48.1343  -34.9250  -12.9421
 I0W  HBK  H   HCH2   0   0.311  46.9684  -33.6337  -13.2912
 I0W  HBN  H   HCH2   0   0.284  46.9249  -36.4631  -14.4319
 I0W  HBM  H   HCH2   0   0.284  45.9614  -35.0294  -14.7872
 I0W  HBO  H   HCH2   0   0.248  43.8843  -36.2721  -14.0380
 I0W  HBP  H   HCH2   0   0.253  44.8328  -37.7325  -13.8737
 I0W  HBQ  H   HCH2   0   0.310  45.5839  -37.3132  -11.8806
 I0W  HBR  H   HCH2   0   0.298  47.3245  -37.0735  -12.1309
 I0W  HBT  H   HCH2   0   0.250  45.5184  -35.7072  -10.0636
 I0W  HBS  H   HCH2   0   0.298  46.7512  -36.9220   -9.7509
 I0W  HAD  H   HNH1   0   0.399  54.8579  -30.2540    2.7543
 I0W  HBU  H   HNT1   0   0.466  49.6561  -31.5707    0.0421
 I0W  HBV  H   HNT1   0   0.455  45.2438  -35.0477  -12.5032

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
 I0W  OBO  CBN  deloc     1.245  0.020  1.245
 I0W  OBP  CBN  deloc     1.243  0.020  1.243
 I0W  CBN  CBM  single    1.550  0.020  1.550
 I0W  CBM  CBL  single    1.513  0.020  1.513
 I0W  CBL  NBK  single    1.502  0.020  1.502
 I0W  NBK  CBJ  single    1.489  0.020  1.489
 I0W  NBK  CBQ  single    1.491  0.020  1.491
 I0W  CBJ  CBI  single    1.514  0.020  1.514
 I0W  CBQ  CBR  single    1.512  0.020  1.512
 I0W  CBI  NBH  single    1.446  0.020  1.446
 I0W  CBR  NBH  single    1.449  0.020  1.449
 I0W  NBH  CBE  single    1.380  0.020  1.380
 I0W  CBE  CBD  aromatic  1.408  0.020  1.408
 I0W  CBE  NBF  aromatic  1.329  0.020  1.329
 I0W  CBD  CBC  aromatic  1.378  0.020  1.378
 I0W  NBF  CBG  aromatic  1.325  0.020  1.325
 I0W  CBC  CBB  aromatic  1.387  0.020  1.387
 I0W  CBG  CBB  aromatic  1.378  0.020  1.378
 I0W  CBB  OBA  single    1.376  0.020  1.376
 I0W  CL2  CAX  single    1.729  0.020  1.729
 I0W  OBA  CAO  single    1.347  0.020  1.347
 I0W  CAX  CAZ  aromatic  1.383  0.020  1.383
 I0W  CAX  CAW  aromatic  1.386  0.020  1.386
 I0W  CAZ  CAS  aromatic  1.394  0.020  1.394
 I0W  NAP  CAO  aromatic  1.306  0.020  1.306
 I0W  NAP  CAQ  aromatic  1.336  0.020  1.336
 I0W  CAO  CAN  aromatic  1.396  0.020  1.396
 I0W  CAW  CAU  aromatic  1.385  0.020  1.385
 I0W  CAS  CAQ  single    1.480  0.020  1.480
 I0W  CAS  CAT  aromatic  1.393  0.020  1.393
 I0W  CAQ  CAR  aromatic  1.386  0.020  1.386
 I0W  CAN  CAM  aromatic  1.379  0.020  1.379
 I0W  CAU  CAT  aromatic  1.384  0.020  1.384
 I0W  CAU  CL1  single    1.729  0.020  1.729
 I0W  CAR  CAM  aromatic  1.395  0.020  1.395
 I0W  CAM  CAL  single    1.500  0.020  1.500
 I0W  CAJ  CAK  single    1.515  0.020  1.515
 I0W  CAJ  NAI  single    1.497  0.020  1.497
 I0W  CAL  NAI  single    1.497  0.020  1.497
 I0W  CAK  CAF  single    1.525  0.020  1.525
 I0W  NAI  CAH  single    1.501  0.020  1.501
 I0W  CAF  CAE  single    1.526  0.020  1.526
 I0W  CAF  CAG  single    1.524  0.020  1.524
 I0W  CAH  CAG  single    1.513  0.020  1.513
 I0W  CAE  NAD  single    1.443  0.020  1.443
 I0W  NAD  CAB  single    1.346  0.020  1.346
 I0W  OAC  CAB  double    1.223  0.020  1.223
 I0W  CAB  CAA  single    1.509  0.020  1.509
 I0W  CAA  HAA  single    0.970  0.020  1.090
 I0W  CAA  HAB  single    0.970  0.020  1.090
 I0W  CAA  HAC  single    0.970  0.020  1.090
 I0W  CAE  HAF  single    0.970  0.020  1.090
 I0W  CAE  HAE  single    0.970  0.020  1.090
 I0W  CAF  HAG  single    0.970  0.020  1.090
 I0W  CAG  HAH  single    0.970  0.020  1.090
 I0W  CAG  HAI  single    0.970  0.020  1.090
 I0W  CAH  HAK  single    0.970  0.020  1.090
 I0W  CAH  HAJ  single    0.970  0.020  1.090
 I0W  CAJ  HAM  single    0.970  0.020  1.090
 I0W  CAJ  HAL  single    0.970  0.020  1.090
 I0W  CAK  HAO  single    0.970  0.020  1.090
 I0W  CAK  HAN  single    0.970  0.020  1.090
 I0W  CAL  HAQ  single    0.970  0.020  1.090
 I0W  CAL  HAP  single    0.970  0.020  1.090
 I0W  CAN  HAR  single    0.930  0.020  1.080
 I0W  CAR  HAS  single    0.930  0.020  1.080
 I0W  CAT  HAT  single    0.930  0.020  1.080
 I0W  CAW  HAW  single    0.930  0.020  1.080
 I0W  CAZ  HAZ  single    0.930  0.020  1.080
 I0W  CBC  HBC  single    0.930  0.020  1.080
 I0W  CBD  HBD  single    0.930  0.020  1.080
 I0W  CBG  HBG  single    0.930  0.020  1.080
 I0W  CBI  HBJ  single    0.970  0.020  1.090
 I0W  CBI  HBI  single    0.970  0.020  1.090
 I0W  CBJ  HBL  single    0.970  0.020  1.090
 I0W  CBJ  HBK  single    0.970  0.020  1.090
 I0W  CBL  HBN  single    0.970  0.020  1.090
 I0W  CBL  HBM  single    0.970  0.020  1.090
 I0W  CBM  HBO  single    0.970  0.020  1.090
 I0W  CBM  HBP  single    0.970  0.020  1.090
 I0W  CBQ  HBQ  single    0.970  0.020  1.090
 I0W  CBQ  HBR  single    0.970  0.020  1.090
 I0W  CBR  HBT  single    0.970  0.020  1.090
 I0W  CBR  HBS  single    0.970  0.020  1.090
 I0W  NAD  HAD  single    0.860  0.020  1.020
 I0W  NAI  HBU  single    0.890  0.020  1.040
 I0W  NBK  HBV  single    0.890  0.020  1.040

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
 I0W  HAC  CAA  HAB  108.48  3.000
 I0W  HAC  CAA  HAA  107.21  3.000
 I0W  HAB  CAA  HAA  108.43  3.000
 I0W  HAC  CAA  CAB  109.39  3.000
 I0W  HAB  CAA  CAB  113.91  3.000
 I0W  HAA  CAA  CAB  109.21  3.000
 I0W  OAC  CAB  NAD  123.28  3.000
 I0W  OAC  CAB  CAA  121.44  3.000
 I0W  NAD  CAB  CAA  115.28  3.000
 I0W  HAE  CAE  HAF  107.10  3.000
 I0W  HAE  CAE  NAD  108.65  3.000
 I0W  HAF  CAE  NAD  108.70  3.000
 I0W  HAE  CAE  CAF  110.08  3.000
 I0W  HAF  CAE  CAF  109.19  3.000
 I0W  NAD  CAE  CAF  112.94  3.000
 I0W  HAG  CAF  CAK  108.06  3.000
 I0W  HAG  CAF  CAG  108.41  3.000
 I0W  CAK  CAF  CAG  108.77  3.000
 I0W  HAG  CAF  CAE  108.45  3.000
 I0W  CAG  CAF  CAE  112.51  3.000
 I0W  CAK  CAF  CAE  110.52  3.000
 I0W  HAI  CAG  HAH  107.06  3.000
 I0W  HAI  CAG  CAH  109.76  3.000
 I0W  HAH  CAG  CAH  107.13  3.000
 I0W  HAI  CAG  CAF  110.00  3.000
 I0W  HAH  CAG  CAF  111.34  3.000
 I0W  CAH  CAG  CAF  111.42  3.000
 I0W  HAJ  CAH  HAK  108.78  3.000
 I0W  HAJ  CAH  NAI  106.13  3.000
 I0W  HAK  CAH  NAI  107.08  3.000
 I0W  HAJ  CAH  CAG  111.40  3.000
 I0W  HAK  CAH  CAG  111.74  3.000
 I0W  NAI  CAH  CAG  111.45  3.000
 I0W  HAL  CAJ  HAM  108.75  3.000
 I0W  HAL  CAJ  NAI  106.48  3.000
 I0W  HAM  CAJ  NAI  107.84  3.000
 I0W  HAL  CAJ  CAK  111.61  3.000
 I0W  HAM  CAJ  CAK  111.03  3.000
 I0W  NAI  CAJ  CAK  110.96  3.000
 I0W  HAN  CAK  HAO  106.79  3.000
 I0W  HAN  CAK  CAJ  109.66  3.000
 I0W  HAO  CAK  CAJ  107.33  3.000
 I0W  HAN  CAK  CAF  109.97  3.000
 I0W  HAO  CAK  CAF  110.95  3.000
 I0W  CAJ  CAK  CAF  111.98  3.000
 I0W  HAP  CAL  HAQ  108.39  3.000
 I0W  HAP  CAL  NAI  106.64  3.000
 I0W  HAQ  CAL  NAI  106.50  3.000
 I0W  HAP  CAL  CAM  110.66  3.000
 I0W  HAQ  CAL  CAM  110.86  3.000
 I0W  NAI  CAL  CAM  113.53  3.000
 I0W  CAR  CAM  CAN  119.35  3.000
 I0W  CAR  CAM  CAL  121.12  3.000
 I0W  CAN  CAM  CAL  119.50  3.000
 I0W  HAR  CAN  CAO  120.96  3.000
 I0W  HAR  CAN  CAM  121.77  3.000
 I0W  CAO  CAN  CAM  117.26  3.000
 I0W  OBA  CAO  NAP  119.71  3.000
 I0W  NAP  CAO  CAN  123.84  3.000
 I0W  OBA  CAO  CAN  116.46  3.000
 I0W  NAP  CAQ  CAS  115.88  3.000
 I0W  CAS  CAQ  CAR  122.40  3.000
 I0W  NAP  CAQ  CAR  121.72  3.000
 I0W  HAS  CAR  CAQ  121.41  3.000
 I0W  HAS  CAR  CAM  119.97  3.000
 I0W  CAQ  CAR  CAM  118.60  3.000
 I0W  CAZ  CAS  CAT  119.51  3.000
 I0W  CAT  CAS  CAQ  121.06  3.000
 I0W  CAZ  CAS  CAQ  119.42  3.000
 I0W  HAT  CAT  CAU  119.20  3.000
 I0W  HAT  CAT  CAS  121.28  3.000
 I0W  CAU  CAT  CAS  119.51  3.000
 I0W  CL1  CAU  CAW  118.91  3.000
 I0W  CL1  CAU  CAT  119.20  3.000
 I0W  CAW  CAU  CAT  121.89  3.000
 I0W  HAW  CAW  CAX  121.12  3.000
 I0W  HAW  CAW  CAU  121.18  3.000
 I0W  CAX  CAW  CAU  117.69  3.000
 I0W  CL2  CAX  CAZ  119.24  3.000
 I0W  CAZ  CAX  CAW  121.91  3.000
 I0W  CL2  CAX  CAW  118.86  3.000
 I0W  HAZ  CAZ  CAX  120.52  3.000
 I0W  HAZ  CAZ  CAS  119.98  3.000
 I0W  CAX  CAZ  CAS  119.50  3.000
 I0W  OBA  CBB  CBG  119.51  3.000
 I0W  OBA  CBB  CBC  122.15  3.000
 I0W  CBG  CBB  CBC  118.29  3.000
 I0W  HBC  CBC  CBD  119.99  3.000
 I0W  HBC  CBC  CBB  120.84  3.000
 I0W  CBD  CBC  CBB  119.17  3.000
 I0W  HBD  CBD  CBE  122.54  3.000
 I0W  HBD  CBD  CBC  118.52  3.000
 I0W  CBE  CBD  CBC  118.94  3.000
 I0W  NBH  CBE  NBF  116.55  3.000
 I0W  NBF  CBE  CBD  120.83  3.000
 I0W  NBH  CBE  CBD  122.61  3.000
 I0W  HBG  CBG  NBF  116.80  3.000
 I0W  HBG  CBG  CBB  120.33  3.000
 I0W  NBF  CBG  CBB  122.87  3.000
 I0W  HBI  CBI  HBJ  107.38  3.000
 I0W  HBI  CBI  NBH  111.43  3.000
 I0W  HBJ  CBI  NBH  111.14  3.000
 I0W  HBI  CBI  CBJ  110.01  3.000
 I0W  HBJ  CBI  CBJ  105.68  3.000
 I0W  NBH  CBI  CBJ  110.98  3.000
 I0W  HBK  CBJ  HBL  109.12  3.000
 I0W  HBK  CBJ  NBK  107.90  3.000
 I0W  HBL  CBJ  NBK  106.84  3.000
 I0W  HBK  CBJ  CBI  110.14  3.000
 I0W  HBL  CBJ  CBI  111.20  3.000
 I0W  NBK  CBJ  CBI  111.52  3.000
 I0W  HBM  CBL  HBN  108.15  3.000
 I0W  HBM  CBL  NBK  105.88  3.000
 I0W  HBN  CBL  NBK  106.50  3.000
 I0W  HBM  CBL  CBM  110.74  3.000
 I0W  HBN  CBL  CBM  112.52  3.000
 I0W  NBK  CBL  CBM  112.69  3.000
 I0W  HBP  CBM  HBO  106.16  3.000
 I0W  HBP  CBM  CBN  107.83  3.000
 I0W  HBO  CBM  CBN  108.58  3.000
 I0W  HBP  CBM  CBL  111.40  3.000
 I0W  HBO  CBM  CBL  109.99  3.000
 I0W  CBN  CBM  CBL  112.63  3.000
 I0W  OBP  CBN  OBO  127.81  3.000
 I0W  OBP  CBN  CBM  115.28  3.000
 I0W  OBO  CBN  CBM  116.91  3.000
 I0W  HBR  CBQ  HBQ  109.23  3.000
 I0W  HBR  CBQ  NBK  106.70  3.000
 I0W  HBQ  CBQ  NBK  108.45  3.000
 I0W  HBR  CBQ  CBR  111.74  3.000
 I0W  HBQ  CBQ  CBR  109.69  3.000
 I0W  NBK  CBQ  CBR  110.93  3.000
 I0W  HBS  CBR  HBT  107.22  3.000
 I0W  HBS  CBR  NBH  109.87  3.000
 I0W  HBT  CBR  NBH  110.99  3.000
 I0W  HBS  CBR  CBQ  107.68  3.000
 I0W  HBT  CBR  CBQ  109.65  3.000
 I0W  NBH  CBR  CBQ  111.30  3.000
 I0W  HAD  NAD  CAE  117.00  3.000
 I0W  HAD  NAD  CAB  118.40  3.000
 I0W  CAE  NAD  CAB  124.57  3.000
 I0W  HBU  NAI  CAL  108.09  3.000
 I0W  HBU  NAI  CAJ  107.72  3.000
 I0W  CAL  NAI  CAJ  113.14  3.000
 I0W  HBU  NAI  CAH  107.33  3.000
 I0W  CAL  NAI  CAH  109.51  3.000
 I0W  CAJ  NAI  CAH  110.83  3.000
 I0W  CAQ  NAP  CAO  119.19  3.000
 I0W  CBG  NBF  CBE  119.90  3.000
 I0W  CBR  NBH  CBI  112.84  3.000
 I0W  CBR  NBH  CBE  118.53  3.000
 I0W  CBI  NBH  CBE  120.50  3.000
 I0W  HBV  NBK  CBQ  108.03  3.000
 I0W  HBV  NBK  CBL  107.03  3.000
 I0W  CBQ  NBK  CBL  113.42  3.000
 I0W  HBV  NBK  CBJ  107.89  3.000
 I0W  CBQ  NBK  CBJ  109.04  3.000
 I0W  CBL  NBK  CBJ  111.22  3.000
 I0W  CBB  OBA  CAO  119.14  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
 I0W  CONST_01  NAP  CAO  CAN  CAM     0.00   0.0  0
 I0W  CONST_02  NAP  CAQ  CAR  CAM     0.00   0.0  0
 I0W  CONST_03  CAS  CAQ  CAR  CAM   180.00   0.0  0
 I0W  CONST_04  CAQ  NAP  CAO  CAN     0.00   0.0  0
 I0W  CONST_05  CAQ  CAR  CAM  CAN     0.00   0.0  0
 I0W  CONST_06  CAS  CAQ  NAP  CAO   180.00   0.0  0
 I0W  CONST_07  CAR  CAQ  NAP  CAO     0.00   0.0  0
 I0W  CONST_08  CAR  CAM  CAN  CAO     0.00   0.0  0
 I0W  CONST_09  CAX  CAZ  CAS  CAQ   180.00   0.0  0
 I0W  CONST_10  CAU  CAT  CAS  CAQ   180.00   0.0  0
 I0W  CONST_13  CAW  CAX  CAZ  CAS     0.00   0.0  0
 I0W  CONST_14  CAW  CAU  CAT  CAS     0.00   0.0  0
 I0W  CONST_15  CAX  CAZ  CAS  CAT     0.00   0.0  0
 I0W  CONST_17  CAX  CAW  CAU  CAT     0.00   0.0  0
 I0W  CONST_18  CAZ  CAX  CAW  CAU     0.00   0.0  0
 I0W  CONST_19  CAZ  CAS  CAT  CAU     0.00   0.0  0
 I0W  CONST_21  CBE  CBD  CBC  CBB     0.00   0.0  0
 I0W  CONST_22  CBE  NBF  CBG  CBB     0.00   0.0  0
 I0W  CONST_23  NBF  CBE  CBD  CBC     0.00   0.0  0
 I0W  CONST_24  NBF  CBG  CBB  CBC     0.00   0.0  0
 I0W  CONST_25  CBG  NBF  CBE  CBD     0.00   0.0  0
 I0W  CONST_26  CBG  CBB  CBC  CBD     0.00   0.0  0
 I0W  CONST_27  NBH  CBE  CBD  CBC   180.00   0.0  0
 I0W  CONST_28  NBH  CBE  NBF  CBG   180.00   0.0  0
 I0W  CONST_29  CAO  CAN  CAM  CAL   180.00   0.0  0
 I0W  CONST_30  CAQ  CAR  CAM  CAL   180.00   0.0  0
 I0W  CONST_31  OBA  CAO  CAN  CAM   180.00   0.0  0
 I0W  CONST_32  OBA  CAO  NAP  CAQ   180.00   0.0  0
 I0W  CONST_33  CL2  CAX  CAZ  CAS   180.00   0.0  0
 I0W  CONST_34  CL1  CAU  CAT  CAS   180.00   0.0  0
 I0W  CONST_35  CL2  CAX  CAW  CAU   180.00   0.0  0
 I0W  CONST_36  CL1  CAU  CAW  CAX   180.00   0.0  0
 I0W  CONST_37  OBA  CBB  CBC  CBD   180.00   0.0  0
 I0W  CONST_38  OBA  CBB  CBG  NBF   180.00   0.0  0
 I0W  CONST_39  HAS  CAR  CAM  CAN   180.00   0.0  0
 I0W  CONST_40  HAZ  CAZ  CAS  CAQ     0.00   0.0  0
 I0W  CONST_41  HAT  CAT  CAS  CAQ     0.00   0.0  0
 I0W  CONST_42  HAR  CAN  CAM  CAR   180.00   0.0  0
 I0W  CONST_43  HAS  CAR  CAQ  CAS     0.00   0.0  0
 I0W  CONST_44  HAZ  CAZ  CAS  CAT   180.00   0.0  0
 I0W  CONST_45  HAW  CAW  CAU  CAT   180.00   0.0  0
 I0W  CONST_46  HAZ  CAZ  CAX  CAW   180.00   0.0  0
 I0W  CONST_47  HAT  CAT  CAU  CAW   180.00   0.0  0
 I0W  CONST_48  HAW  CAW  CAX  CAZ   180.00   0.0  0
 I0W  CONST_49  HAT  CAT  CAS  CAZ   180.00   0.0  0
 I0W  CONST_50  HBD  CBD  CBC  CBB   180.00   0.0  0
 I0W  CONST_51  HBG  CBG  CBB  CBC   180.00   0.0  0
 I0W  CONST_52  HBC  CBC  CBD  CBE   180.00   0.0  0
 I0W  CONST_53  HBG  CBG  NBF  CBE   180.00   0.0  0
 I0W  CONST_54  HBC  CBC  CBB  CBG   180.00   0.0  0
 I0W  CONST_55  HAR  CAN  CAO  NAP   180.00   0.0  0
 I0W  CONST_56  HAS  CAR  CAQ  NAP   180.00   0.0  0
 I0W  CONST_57  HBD  CBD  CBE  NBF   180.00   0.0  0
 I0W  CONST_58  HBD  CBD  CBE  NBH     0.00   0.0  0
 I0W  CONST_59  CAE  NAD  CAB  CAA   180.00   0.0  0
 I0W  CONST_60  OAC  CAB  NAD  CAE     0.00   0.0  0
 I0W  CONST_61  HAD  NAD  CAB  CAA     0.00   0.0  0
 I0W  CONST_62  HAD  NAD  CAB  OAC   180.00   0.0  0
 I0W  Var_01    NAI  CAJ  CAK  CAF    56.90  30.0  1
 I0W  Var_02    NAI  CAH  CAG  CAF   -56.98  30.0  1
 I0W  Var_03    CBI  NBH  CBE  CBD   -17.03  30.0  1
 I0W  Var_04    CBR  NBH  CBE  CBD  -163.44  30.0  1
 I0W  Var_05    CBJ  CBI  NBH  CBE   157.07  30.0  1
 I0W  Var_06    CBQ  CBR  NBH  CBE  -155.84  30.0  1
 I0W  Var_07    CBQ  CBR  NBH  CBI    55.30  30.0  1
 I0W  Var_08    NBF  CBE  NBH  CBI   164.39  30.0  2
 I0W  Var_09    CBR  NBH  CBI  CBJ   -54.77  30.0  1
 I0W  Var_10    NBF  CBE  NBH  CBR    17.98  30.0  2
 I0W  Var_11    NBK  CBJ  CBI  NBH    55.62  30.0  1
 I0W  Var_12    NBK  CBQ  CBR  NBH   -56.09  30.0  1
 I0W  Var_13    CBB  OBA  CAO  CAN   171.82  30.0  1
 I0W  Var_14    NAI  CAL  CAM  CAN   110.55  30.0  2
 I0W  Var_15    CBC  CBB  OBA  CAO    83.01  30.0  2
 I0W  Var_16    CBG  CBB  OBA  CAO   -99.56  30.0  2
 I0W  Var_17    NAI  CAL  CAM  CAR   -71.41  30.0  2
 I0W  Var_18    NAP  CAO  OBA  CBB    -8.54  30.0  2
 I0W  Var_19    HAM  CAJ  CAK  CAF   176.81  30.0  1
 I0W  Var_20    HAL  CAJ  CAK  CAF   -61.67  30.0  1
 I0W  Var_21    HAK  CAH  CAG  CAF  -176.75  30.0  1
 I0W  Var_22    HAJ  CAH  CAG  CAF    61.34  30.0  1
 I0W  Var_23    HBJ  CBI  NBH  CBE    39.76  30.0  1
 I0W  Var_24    HBI  CBI  NBH  CBE   -79.96  30.0  1
 I0W  Var_25    HBT  CBR  NBH  CBE    81.74  30.0  1
 I0W  Var_26    HBS  CBR  NBH  CBE   -36.67  30.0  1
 I0W  Var_27    HBT  CBR  NBH  CBI   -67.11  30.0  1
 I0W  Var_28    HBS  CBR  NBH  CBI   174.48  30.0  1
 I0W  Var_29    HBJ  CBI  NBH  CBR  -172.07  30.0  1
 I0W  Var_30    HBI  CBI  NBH  CBR    68.21  30.0  1
 I0W  Var_31    HAO  CAK  CAJ  NAI   178.89  30.0  1
 I0W  Var_32    HAN  CAK  CAJ  NAI   -65.46  30.0  1
 I0W  Var_33    HAH  CAG  CAH  NAI  -178.99  30.0  1
 I0W  Var_34    HAI  CAG  CAH  NAI    65.11  30.0  1
 I0W  Var_35    HBL  CBJ  CBI  NBH   -63.52  30.0  1
 I0W  Var_36    HBK  CBJ  CBI  NBH   175.39  30.0  1
 I0W  Var_37    HBQ  CBQ  CBR  NBH  -175.88  30.0  1
 I0W  Var_38    HBR  CBQ  CBR  NBH    62.84  30.0  1
 I0W  Var_39    HBJ  CBI  CBJ  NBK   176.21  30.0  1
 I0W  Var_40    HBI  CBI  CBJ  NBK   -68.17  30.0  1
 I0W  Var_41    HBT  CBR  CBQ  NBK    67.09  30.0  1
 I0W  Var_42    HBS  CBR  CBQ  NBK  -176.56  30.0  1
 I0W  Var_43    HAQ  CAL  CAM  CAN  -129.62  30.0  2
 I0W  Var_44    HAP  CAL  CAM  CAN    -9.32  30.0  2
 I0W  Var_45    HAQ  CAL  CAM  CAR    48.42  30.0  2
 I0W  Var_46    HAP  CAL  CAM  CAR   168.72  30.0  2
 I0W  Var_47    CAF  CAE  NAD  CAB  -106.46  30.0  1
 I0W  Var_48    NBK  CBL  CBM  CBN   173.30  30.0  3
 I0W  Var_49    HAD  NAD  CAE  CAF    71.58  30.0  3
 I0W  Var_50    HBO  CBM  CBL  NBK    52.04  30.0  2
 I0W  Var_51    HBP  CBM  CBL  NBK   -65.39  30.0  2
 I0W  Var_52    OBO  CBN  CBM  CBL     1.90  30.0  3
 I0W  Var_53    OBP  CBN  CBM  CBL  -178.32  30.0  3
 I0W  Var_54    HAF  CAE  NAD  CAB   132.20  30.0  1
 I0W  Var_55    HAE  CAE  NAD  CAB    15.98  30.0  1
 I0W  Var_56    HBN  CBL  CBM  CBN   -66.25  30.0  3
 I0W  Var_57    HBM  CBL  CBM  CBN    54.92  30.0  3
 I0W  Var_58    HAA  CAA  CAB  NAD  -122.84  30.0  3
 I0W  Var_59    HAB  CAA  CAB  NAD    -1.46  30.0  3
 I0W  Var_60    HAC  CAA  CAB  NAD   120.11  30.0  3
 I0W  Var_61    HAA  CAA  CAB  OAC    57.40  30.0  3
 I0W  Var_62    HAB  CAA  CAB  OAC   178.78  30.0  3
 I0W  Var_63    HAC  CAA  CAB  OAC   -59.65  30.0  3
 I0W  Var_64    HBO  CBM  CBN  OBO   123.96  30.0  3
 I0W  Var_65    HBP  CBM  CBN  OBO  -121.42  30.0  3
 I0W  Var_66    HBO  CBM  CBN  OBP   -56.26  30.0  3
 I0W  Var_67    HBP  CBM  CBN  OBP    58.35  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
 I0W  chir_01  CAF  CAK  CAE  CAG  negativ
 I0W  chir_02  NAI  CAH  CAL  CAJ  positiv
 I0W  chir_03  NBK  CBL  CBJ  CBQ  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
 I0W  plan-1  CAQ  0.020
 I0W  plan-1  CAS  0.020
 I0W  plan-1  CAT  0.020
 I0W  plan-1  CAU  0.020
 I0W  plan-1  CAW  0.020
 I0W  plan-1  CAX  0.020
 I0W  plan-1  CAZ  0.020
 I0W  plan-1  CL1  0.020
 I0W  plan-1  CL2  0.020
 I0W  plan-1  HAT  0.020
 I0W  plan-1  HAW  0.020
 I0W  plan-1  HAZ  0.020
 I0W  plan-2  CBB  0.020
 I0W  plan-2  CBC  0.020
 I0W  plan-2  CBD  0.020
 I0W  plan-2  CBE  0.020
 I0W  plan-2  CBG  0.020
 I0W  plan-2  NBF  0.020
 I0W  plan-2  NBH  0.020
 I0W  plan-2  OBA  0.020
 I0W  plan-2  HBC  0.020
 I0W  plan-2  HBD  0.020
 I0W  plan-2  HBG  0.020
 I0W  plan-3  CAL  0.020
 I0W  plan-3  CAM  0.020
 I0W  plan-3  CAN  0.020
 I0W  plan-3  CAO  0.020
 I0W  plan-3  CAQ  0.020
 I0W  plan-3  CAR  0.020
 I0W  plan-3  CAS  0.020
 I0W  plan-3  NAP  0.020
 I0W  plan-3  OBA  0.020
 I0W  plan-3  HAR  0.020
 I0W  plan-3  HAS  0.020
 I0W  plan-4  CAA  0.020
 I0W  plan-4  CAB  0.020
 I0W  plan-4  CAE  0.020
 I0W  plan-4  NAD  0.020
 I0W  plan-4  OAC  0.020
 I0W  plan-4  HAD  0.020
 I0W  plan-5  CBM  0.020
 I0W  plan-5  CBN  0.020
 I0W  plan-5  OBO  0.020
 I0W  plan-5  OBP  0.020

