# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 11:05:26 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: ~{N}-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
#
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
 I0T  I0T  "N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide"
  ligand  85  43  .  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_I0T
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
 I0T  CAA  C   CH3   0  -0.775  53.4318  -29.6235    5.5635
 I0T  CAB  C   C     0   0.518  52.8793  -29.3558    4.1847
 I0T  CAE  C   CH2   0  -0.273  53.2460  -29.7512    1.7749
 I0T  CAF  C   CH1   0  -0.255  52.6917  -31.0394    1.1711
 I0T  CAG  C   CH2   0  -0.457  51.3982  -31.4876    1.8416
 I0T  CAH  C   CH2   0  -0.314  50.8348  -32.7317    1.1895
 I0T  CAJ  C   CH2   0  -0.313  51.8630  -32.0960   -0.9628
 I0T  CAK  C   CH2   0  -0.458  52.4414  -30.8522   -0.3209
 I0T  CAL  C   CH2   0  -0.378  49.9909  -33.7318   -0.8898
 I0T  CAM  C   CR6   0   0.192  49.5635  -33.5088   -2.3112
 I0T  CAN  C   CR16  0  -0.422  50.2004  -34.1680   -3.3421
 I0T  CAO  C   CR6   0   0.533  49.7019  -33.9640   -4.6306
 I0T  CAQ  C   CR6   0   0.281  48.0963  -32.5125   -3.9163
 I0T  CAR  C   CR16  0  -0.407  48.4841  -32.6711   -2.5955
 I0T  CAS  C   CR6   0   0.056  46.9735  -31.6371   -4.3182
 I0T  CAT  C   CR16  0  -0.230  46.3449  -31.8552   -5.5432
 I0T  CAU  C   CR6   0  -0.026  45.2948  -31.0403   -5.9240
 I0T  CAW  C   CR16  0  -0.181  44.8472  -30.0010   -5.1233
 I0T  CAX  C   CR6   0  -0.025  45.4927  -29.7943   -3.9152
 I0T  CAZ  C   CR16  0  -0.269  46.5444  -30.5939   -3.5017
 I0T  CBB  C   CR6   0   0.233  49.6918  -34.6199   -6.8692
 I0T  CBC  C   CR16  0  -0.192  50.0606  -33.7098   -7.8469
 I0T  CBD  C   CR16  0  -0.399  49.4355  -33.7518   -9.0752
 I0T  CBE  C   CR6   0   0.549  48.4327  -34.7143   -9.2946
 I0T  CBG  C   CR16  0  -0.106  48.7041  -35.5346   -7.1665
 I0T  CBI  C   CH2   0  -0.325  47.7654  -33.7676  -11.4643
 I0T  CBJ  C   CH2   0  -0.314  47.5403  -34.2971  -12.8650
 I0T  CBL  C   CH2   0  -0.334  46.0769  -35.5830  -14.3573
 I0T  CBM  C   CH2   0  -0.167  44.7285  -36.2197  -14.6082
 I0T  CBO  C   CH3   0  -0.396  43.4746  -38.1761  -14.3486
 I0T  CBP  C   CH2   0  -0.322  46.3371  -36.2009  -11.9369
 I0T  CBQ  C   CH2   0  -0.319  46.5652  -35.6406  -10.5522
 I0T  NAD  N   NH1   0  -0.627  53.5940  -29.8764    3.1694
 I0T  NAI  N   NT1   1  -0.534  50.5998  -32.5136   -0.2743
 I0T  NAP  N   N     0  -0.471  48.7047  -33.1674   -4.9069
 I0T  NBF  N   N     0  -0.469  48.0943  -35.5762   -8.3407
 I0T  NBH  N   NT    0  -0.511  47.7726  -34.8428  -10.4993
 I0T  NBK  N   NT1   1  -0.534  46.2892  -35.1079  -12.9535
 I0T  OAC  O   O     0  -0.499  51.8524  -28.7117    4.0205
 I0T  OBA  O   O2    0  -0.514  50.3008  -34.6354   -5.6340
 I0T  OBN  O   O2    0  -0.475  44.7016  -37.5287  -14.1129
 I0T  CL1  CL  CL    0  -0.107  44.5141  -31.3232   -7.4411
 I0T  CL2  CL  CL    0  -0.105  44.9735  -28.4932   -2.9020
 I0T  HAC  H   HCH3  0   0.264  52.7149  -30.2200    6.1282
 I0T  HAA  H   HCH3  0   0.247  54.3860  -30.1471    5.5610
 I0T  HAB  H   HCH3  0   0.263  53.5554  -28.6797    6.0935
 I0T  HAF  H   HCH2  0   0.257  54.1380  -29.4525    1.2188
 I0T  HAE  H   HCH2  0   0.247  52.5178  -28.9466    1.6687
 I0T  HAG  H   HCH1  0   0.246  53.4407  -31.8310    1.2998
 I0T  HAH  H   HCH2  0   0.277  51.5614  -31.7211    2.8946
 I0T  HAI  H   HCH2  0   0.251  50.6561  -30.6834    1.8049
 I0T  HAK  H   HCH2  0   0.308  49.8801  -33.0156    1.6290
 I0T  HAJ  H   HCH2  0   0.296  51.5220  -33.5749    1.2701
 I0T  HAM  H   HCH2  0   0.309  51.6276  -31.9251   -2.0113
 I0T  HAL  H   HCH2  0   0.296  52.5452  -32.9444   -0.8907
 I0T  HAO  H   HCH2  0   0.277  53.3686  -30.6136   -0.8452
 I0T  HAN  H   HCH2  0   0.254  51.7613  -30.0091   -0.4814
 I0T  HAQ  H   HCH2  0   0.329  49.1317  -34.0000   -0.2745
 I0T  HAP  H   HCH2  0   0.324  50.7294  -34.5291   -0.8140
 I0T  HAR  H   HCR6  0   0.293  51.0348  -34.8341   -3.1650
 I0T  HAS  H   HCR6  0   0.284  47.9468  -32.1871   -1.7902
 I0T  HAT  H   HCR6  0   0.286  46.6777  -32.6588   -6.1851
 I0T  HAW  H   HCR6  0   0.304  44.0256  -29.3705   -5.4335
 I0T  HAZ  H   HCR6  0   0.284  47.0326  -30.3812   -2.5606
 I0T  HBC  H   HCR6  0   0.285  50.8300  -32.9724   -7.6557
 I0T  HBD  H   HCR6  0   0.279  49.7300  -33.0401   -9.8313
 I0T  HBG  H   HCR6  0   0.273  48.3879  -36.2628   -6.4256
 I0T  HBI  H   HCH2  0   0.259  47.0018  -33.0165  -11.2205
 I0T  HBL  H   HCH2  0   0.304  48.3593  -34.9445  -13.1781
 I0T  HBK  H   HCH2  0   0.313  47.4517  -33.4694  -13.5662
 I0T  HBN  H   HCH2  0   0.304  46.8917  -36.2659  -14.5972
 I0T  HBM  H   HCH2  0   0.308  46.1696  -34.7014  -14.9900
 I0T  HBP  H   HCH2  0   0.247  44.5727  -36.2060  -15.6954
 I0T  HBO  H   HCH2  0   0.229  43.9298  -35.6021  -14.1712
 I0T  HBR  H   HCH3  0   0.239  43.5458  -39.1817  -13.9376
 I0T  HBS  H   HCH3  0   0.211  42.6388  -37.6592  -13.8644
 I0T  HBQ  H   HCH3  0   0.211  43.2536  -38.2515  -15.4193
 I0T  HBT  H   HCH2  0   0.315  45.3962  -36.7410  -11.9664
 I0T  HBU  H   HCH2  0   0.296  47.1441  -36.8713  -12.2331
 I0T  HBW  H   HCH2  0   0.251  45.6901  -35.0559  -10.2357
 I0T  HBV  H   HCH2  0   0.300  46.6466  -36.4839   -9.8726
 I0T  HAD  H   HNH1  0   0.399  54.4239  -30.4030    3.3883
 I0T  HBX  H   HNT1  0   0.466  49.9279  -31.7449   -0.3602
 I0T  HBY  H   HNT1  0   0.461  45.5030  -34.4935  -12.7205
 I0T  HBJ  H   HCH2  0   0.295  48.7232  -33.2549  -11.4942

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
 I0T  CBO  OBN  single    1.407  0.020  1.407
 I0T  CBM  OBN  single    1.400  0.020  1.400
 I0T  CBM  CBL  single    1.512  0.020  1.512
 I0T  CBL  NBK  single    1.497  0.020  1.497
 I0T  NBK  CBJ  single    1.493  0.020  1.493
 I0T  NBK  CBP  single    1.493  0.020  1.493
 I0T  CBJ  CBI  single    1.514  0.020  1.514
 I0T  CBP  CBQ  single    1.511  0.020  1.511
 I0T  CBI  NBH  single    1.445  0.020  1.445
 I0T  CBQ  NBH  single    1.448  0.020  1.448
 I0T  NBH  CBE  single    1.380  0.020  1.380
 I0T  CBE  CBD  aromatic  1.407  0.020  1.407
 I0T  CBE  NBF  aromatic  1.329  0.020  1.329
 I0T  CBD  CBC  aromatic  1.379  0.020  1.379
 I0T  NBF  CBG  aromatic  1.324  0.020  1.324
 I0T  CBC  CBB  aromatic  1.386  0.020  1.386
 I0T  CBG  CBB  aromatic  1.379  0.020  1.379
 I0T  CBB  OBA  single    1.377  0.020  1.377
 I0T  CL1  CAU  single    1.730  0.020  1.730
 I0T  OBA  CAO  single    1.348  0.020  1.348
 I0T  CAU  CAT  aromatic  1.383  0.020  1.383
 I0T  CAU  CAW  aromatic  1.386  0.020  1.386
 I0T  CAT  CAS  aromatic  1.394  0.020  1.394
 I0T  NAP  CAO  aromatic  1.306  0.020  1.306
 I0T  NAP  CAQ  aromatic  1.334  0.020  1.334
 I0T  CAO  CAN  aromatic  1.397  0.020  1.397
 I0T  CAW  CAX  aromatic  1.385  0.020  1.385
 I0T  CAS  CAQ  single    1.479  0.020  1.479
 I0T  CAS  CAZ  aromatic  1.393  0.020  1.393
 I0T  CAQ  CAR  aromatic  1.386  0.020  1.386
 I0T  CAN  CAM  aromatic  1.379  0.020  1.379
 I0T  CAX  CAZ  aromatic  1.384  0.020  1.384
 I0T  CAX  CL2  single    1.729  0.020  1.729
 I0T  CAR  CAM  aromatic  1.396  0.020  1.396
 I0T  CAM  CAL  single    1.501  0.020  1.501
 I0T  CAJ  CAK  single    1.515  0.020  1.515
 I0T  CAJ  NAI  single    1.498  0.020  1.498
 I0T  CAL  NAI  single    1.494  0.020  1.494
 I0T  CAK  CAF  single    1.524  0.020  1.524
 I0T  NAI  CAH  single    1.499  0.020  1.499
 I0T  CAF  CAE  single    1.527  0.020  1.527
 I0T  CAF  CAG  single    1.524  0.020  1.524
 I0T  CAH  CAG  single    1.513  0.020  1.513
 I0T  CAE  NAD  single    1.443  0.020  1.443
 I0T  NAD  CAB  single    1.346  0.020  1.346
 I0T  OAC  CAB  double    1.223  0.020  1.223
 I0T  CAB  CAA  single    1.509  0.020  1.509
 I0T  CAA  HAC  single    0.970  0.020  1.090
 I0T  CAA  HAA  single    0.970  0.020  1.090
 I0T  CAA  HAB  single    0.970  0.020  1.090
 I0T  CAE  HAF  single    0.970  0.020  1.090
 I0T  CAE  HAE  single    0.970  0.020  1.090
 I0T  CAF  HAG  single    0.970  0.020  1.090
 I0T  CAG  HAH  single    0.970  0.020  1.090
 I0T  CAG  HAI  single    0.970  0.020  1.090
 I0T  CAH  HAK  single    0.970  0.020  1.090
 I0T  CAH  HAJ  single    0.970  0.020  1.090
 I0T  CAJ  HAM  single    0.970  0.020  1.090
 I0T  CAJ  HAL  single    0.970  0.020  1.090
 I0T  CAK  HAO  single    0.970  0.020  1.090
 I0T  CAK  HAN  single    0.970  0.020  1.090
 I0T  CAL  HAQ  single    0.970  0.020  1.090
 I0T  CAL  HAP  single    0.970  0.020  1.090
 I0T  CAN  HAR  single    0.930  0.020  1.080
 I0T  CAR  HAS  single    0.930  0.020  1.080
 I0T  CAT  HAT  single    0.930  0.020  1.080
 I0T  CAW  HAW  single    0.930  0.020  1.080
 I0T  CAZ  HAZ  single    0.930  0.020  1.080
 I0T  CBC  HBC  single    0.930  0.020  1.080
 I0T  CBD  HBD  single    0.930  0.020  1.080
 I0T  CBG  HBG  single    0.930  0.020  1.080
 I0T  CBI  HBJ  single    0.970  0.020  1.090
 I0T  CBI  HBI  single    0.970  0.020  1.090
 I0T  CBJ  HBL  single    0.970  0.020  1.090
 I0T  CBJ  HBK  single    0.970  0.020  1.090
 I0T  CBL  HBN  single    0.970  0.020  1.090
 I0T  CBL  HBM  single    0.970  0.020  1.090
 I0T  CBM  HBP  single    0.970  0.020  1.090
 I0T  CBM  HBO  single    0.970  0.020  1.090
 I0T  CBO  HBR  single    0.970  0.020  1.090
 I0T  CBO  HBS  single    0.970  0.020  1.090
 I0T  CBO  HBQ  single    0.970  0.020  1.090
 I0T  CBP  HBT  single    0.970  0.020  1.090
 I0T  CBP  HBU  single    0.970  0.020  1.090
 I0T  CBQ  HBW  single    0.970  0.020  1.090
 I0T  CBQ  HBV  single    0.970  0.020  1.090
 I0T  NAD  HAD  single    0.860  0.020  1.020
 I0T  NAI  HBX  single    0.890  0.020  1.040
 I0T  NBK  HBY  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
 I0T  HAB  CAA  HAA  108.57  3.000
 I0T  HAB  CAA  HAC  107.25  3.000
 I0T  HAA  CAA  HAC  108.33  3.000
 I0T  HAB  CAA  CAB  109.41  3.000
 I0T  HAA  CAA  CAB  113.84  3.000
 I0T  HAC  CAA  CAB  109.23  3.000
 I0T  OAC  CAB  NAD  123.23  3.000
 I0T  OAC  CAB  CAA  121.56  3.000
 I0T  NAD  CAB  CAA  115.21  3.000
 I0T  HAE  CAE  HAF  107.09  3.000
 I0T  HAE  CAE  NAD  108.62  3.000
 I0T  HAF  CAE  NAD  108.59  3.000
 I0T  HAE  CAE  CAF  109.97  3.000
 I0T  HAF  CAE  CAF  109.01  3.000
 I0T  NAD  CAE  CAF  113.37  3.000
 I0T  HAG  CAF  CAK  108.39  3.000
 I0T  HAG  CAF  CAG  108.39  3.000
 I0T  CAK  CAF  CAG  109.11  3.000
 I0T  HAG  CAF  CAE  108.32  3.000
 I0T  CAG  CAF  CAE  112.47  3.000
 I0T  CAK  CAF  CAE  110.06  3.000
 I0T  HAI  CAG  HAH  106.92  3.000
 I0T  HAI  CAG  CAH  109.70  3.000
 I0T  HAH  CAG  CAH  107.19  3.000
 I0T  HAI  CAG  CAF  110.15  3.000
 I0T  HAH  CAG  CAF  111.14  3.000
 I0T  CAH  CAG  CAF  111.59  3.000
 I0T  HAJ  CAH  HAK  108.73  3.000
 I0T  HAJ  CAH  NAI  106.47  3.000
 I0T  HAK  CAH  NAI  107.15  3.000
 I0T  HAJ  CAH  CAG  111.66  3.000
 I0T  HAK  CAH  CAG  111.52  3.000
 I0T  NAI  CAH  CAG  111.08  3.000
 I0T  HAL  CAJ  HAM  108.73  3.000
 I0T  HAL  CAJ  NAI  106.26  3.000
 I0T  HAM  CAJ  NAI  107.72  3.000
 I0T  HAL  CAJ  CAK  111.83  3.000
 I0T  HAM  CAJ  CAK  111.23  3.000
 I0T  NAI  CAJ  CAK  110.87  3.000
 I0T  HAN  CAK  HAO  106.79  3.000
 I0T  HAN  CAK  CAJ  109.44  3.000
 I0T  HAO  CAK  CAJ  107.48  3.000
 I0T  HAN  CAK  CAF  109.88  3.000
 I0T  HAO  CAK  CAF  110.95  3.000
 I0T  CAJ  CAK  CAF  112.13  3.000
 I0T  HAP  CAL  HAQ  108.35  3.000
 I0T  HAP  CAL  NAI  106.96  3.000
 I0T  HAQ  CAL  NAI  106.81  3.000
 I0T  HAP  CAL  CAM  111.57  3.000
 I0T  HAQ  CAL  CAM  110.28  3.000
 I0T  NAI  CAL  CAM  112.64  3.000
 I0T  CAR  CAM  CAN  119.46  3.000
 I0T  CAR  CAM  CAL  120.15  3.000
 I0T  CAN  CAM  CAL  120.35  3.000
 I0T  HAR  CAN  CAO  121.07  3.000
 I0T  HAR  CAN  CAM  121.86  3.000
 I0T  CAO  CAN  CAM  117.06  3.000
 I0T  OBA  CAO  NAP  119.06  3.000
 I0T  NAP  CAO  CAN  123.84  3.000
 I0T  OBA  CAO  CAN  117.10  3.000
 I0T  NAP  CAQ  CAS  115.78  3.000
 I0T  CAS  CAQ  CAR  122.62  3.000
 I0T  NAP  CAQ  CAR  121.59  3.000
 I0T  HAS  CAR  CAQ  121.27  3.000
 I0T  HAS  CAR  CAM  120.06  3.000
 I0T  CAQ  CAR  CAM  118.64  3.000
 I0T  CAZ  CAS  CAT  119.57  3.000
 I0T  CAZ  CAS  CAQ  121.19  3.000
 I0T  CAT  CAS  CAQ  119.23  3.000
 I0T  HAT  CAT  CAU  120.56  3.000
 I0T  HAT  CAT  CAS  119.95  3.000
 I0T  CAU  CAT  CAS  119.49  3.000
 I0T  CL1  CAU  CAW  118.91  3.000
 I0T  CAW  CAU  CAT  121.87  3.000
 I0T  CL1  CAU  CAT  119.21  3.000
 I0T  HAW  CAW  CAX  121.15  3.000
 I0T  HAW  CAW  CAU  121.13  3.000
 I0T  CAX  CAW  CAU  117.72  3.000
 I0T  CL2  CAX  CAZ  119.19  3.000
 I0T  CL2  CAX  CAW  118.91  3.000
 I0T  CAZ  CAX  CAW  121.89  3.000
 I0T  HAZ  CAZ  CAX  119.30  3.000
 I0T  HAZ  CAZ  CAS  121.24  3.000
 I0T  CAX  CAZ  CAS  119.45  3.000
 I0T  OBA  CBB  CBG  120.18  3.000
 I0T  OBA  CBB  CBC  121.50  3.000
 I0T  CBG  CBB  CBC  118.31  3.000
 I0T  HBC  CBC  CBD  120.01  3.000
 I0T  HBC  CBC  CBB  120.79  3.000
 I0T  CBD  CBC  CBB  119.20  3.000
 I0T  HBD  CBD  CBE  122.43  3.000
 I0T  HBD  CBD  CBC  118.71  3.000
 I0T  CBE  CBD  CBC  118.87  3.000
 I0T  NBH  CBE  NBF  116.38  3.000
 I0T  NBF  CBE  CBD  120.86  3.000
 I0T  NBH  CBE  CBD  122.74  3.000
 I0T  HBG  CBG  NBF  116.74  3.000
 I0T  HBG  CBG  CBB  120.43  3.000
 I0T  NBF  CBG  CBB  122.83  3.000
 I0T  HBI  CBI  HBJ  107.23  3.000
 I0T  HBI  CBI  NBH  111.35  3.000
 I0T  HBJ  CBI  NBH  111.41  3.000
 I0T  HBI  CBI  CBJ  109.94  3.000
 I0T  HBJ  CBI  CBJ  105.70  3.000
 I0T  NBH  CBI  CBJ  111.00  3.000
 I0T  HBK  CBJ  HBL  109.14  3.000
 I0T  HBK  CBJ  NBK  107.85  3.000
 I0T  HBL  CBJ  NBK  106.86  3.000
 I0T  HBK  CBJ  CBI  110.00  3.000
 I0T  HBL  CBJ  CBI  111.21  3.000
 I0T  NBK  CBJ  CBI  111.66  3.000
 I0T  HBM  CBL  HBN  108.40  3.000
 I0T  HBM  CBL  NBK  106.00  3.000
 I0T  HBN  CBL  NBK  107.41  3.000
 I0T  HBM  CBL  CBM  108.69  3.000
 I0T  HBN  CBL  CBM  111.49  3.000
 I0T  NBK  CBL  CBM  114.56  3.000
 I0T  HBO  CBM  HBP  106.45  3.000
 I0T  HBO  CBM  OBN  111.75  3.000
 I0T  HBP  CBM  OBN  111.05  3.000
 I0T  HBO  CBM  CBL  110.19  3.000
 I0T  HBP  CBM  CBL  106.59  3.000
 I0T  OBN  CBM  CBL  110.62  3.000
 I0T  HBQ  CBO  HBS  108.08  3.000
 I0T  HBQ  CBO  HBR  108.57  3.000
 I0T  HBS  CBO  HBR  108.60  3.000
 I0T  HBQ  CBO  OBN  111.79  3.000
 I0T  HBS  CBO  OBN  111.97  3.000
 I0T  HBR  CBO  OBN  107.75  3.000
 I0T  HBU  CBP  HBT  109.16  3.000
 I0T  HBU  CBP  NBK  106.79  3.000
 I0T  HBT  CBP  NBK  108.54  3.000
 I0T  HBU  CBP  CBQ  111.42  3.000
 I0T  HBT  CBP  CBQ  109.90  3.000
 I0T  NBK  CBP  CBQ  110.94  3.000
 I0T  HBV  CBQ  HBW  107.02  3.000
 I0T  HBV  CBQ  NBH  110.03  3.000
 I0T  HBW  CBQ  NBH  111.11  3.000
 I0T  HBV  CBQ  CBP  107.27  3.000
 I0T  HBW  CBQ  CBP  109.93  3.000
 I0T  NBH  CBQ  CBP  111.32  3.000
 I0T  HAD  NAD  CAE  117.02  3.000
 I0T  HAD  NAD  CAB  118.41  3.000
 I0T  CAE  NAD  CAB  124.57  3.000
 I0T  HBX  NAI  CAL  108.05  3.000
 I0T  HBX  NAI  CAJ  107.78  3.000
 I0T  CAL  NAI  CAJ  112.43  3.000
 I0T  HBX  NAI  CAH  107.09  3.000
 I0T  CAL  NAI  CAH  110.34  3.000
 I0T  CAJ  NAI  CAH  110.94  3.000
 I0T  CAQ  NAP  CAO  119.38  3.000
 I0T  CBG  NBF  CBE  119.93  3.000
 I0T  CBQ  NBH  CBI  112.43  3.000
 I0T  CBQ  NBH  CBE  118.82  3.000
 I0T  CBI  NBH  CBE  121.08  3.000
 I0T  HBY  NBK  CBP  107.98  3.000
 I0T  HBY  NBK  CBL  107.14  3.000
 I0T  CBP  NBK  CBL  114.24  3.000
 I0T  HBY  NBK  CBJ  107.68  3.000
 I0T  CBP  NBK  CBJ  109.28  3.000
 I0T  CBL  NBK  CBJ  110.28  3.000
 I0T  CBB  OBA  CAO  117.75  3.000
 I0T  CBO  OBN  CBM  112.82  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
 I0T  CONST_01  NAP  CAO  CAN  CAM     0.00   0.0  0
 I0T  CONST_02  NAP  CAQ  CAR  CAM     0.00   0.0  0
 I0T  CONST_03  CAS  CAQ  CAR  CAM   180.00   0.0  0
 I0T  CONST_04  CAQ  NAP  CAO  CAN     0.00   0.0  0
 I0T  CONST_05  CAQ  CAR  CAM  CAN     0.00   0.0  0
 I0T  CONST_06  CAS  CAQ  NAP  CAO   180.00   0.0  0
 I0T  CONST_07  CAR  CAQ  NAP  CAO     0.00   0.0  0
 I0T  CONST_08  CAR  CAM  CAN  CAO     0.00   0.0  0
 I0T  CONST_09  CAU  CAT  CAS  CAQ   180.00   0.0  0
 I0T  CONST_10  CAX  CAZ  CAS  CAQ   180.00   0.0  0
 I0T  CONST_13  CAW  CAU  CAT  CAS     0.00   0.0  0
 I0T  CONST_14  CAW  CAX  CAZ  CAS     0.00   0.0  0
 I0T  CONST_15  CAX  CAW  CAU  CAT     0.00   0.0  0
 I0T  CONST_17  CAX  CAZ  CAS  CAT     0.00   0.0  0
 I0T  CONST_18  CAZ  CAS  CAT  CAU     0.00   0.0  0
 I0T  CONST_19  CAZ  CAX  CAW  CAU     0.00   0.0  0
 I0T  CONST_21  CBE  CBD  CBC  CBB     0.00   0.0  0
 I0T  CONST_22  CBE  NBF  CBG  CBB     0.00   0.0  0
 I0T  CONST_23  NBF  CBE  CBD  CBC     0.00   0.0  0
 I0T  CONST_24  NBF  CBG  CBB  CBC     0.00   0.0  0
 I0T  CONST_25  CBG  NBF  CBE  CBD     0.00   0.0  0
 I0T  CONST_26  CBG  CBB  CBC  CBD     0.00   0.0  0
 I0T  CONST_27  NBH  CBE  CBD  CBC   180.00   0.0  0
 I0T  CONST_28  NBH  CBE  NBF  CBG   180.00   0.0  0
 I0T  CONST_29  CAO  CAN  CAM  CAL   180.00   0.0  0
 I0T  CONST_30  CAQ  CAR  CAM  CAL   180.00   0.0  0
 I0T  CONST_31  OBA  CAO  CAN  CAM   180.00   0.0  0
 I0T  CONST_32  OBA  CAO  NAP  CAQ   180.00   0.0  0
 I0T  CONST_33  CL1  CAU  CAT  CAS   180.00   0.0  0
 I0T  CONST_34  CL2  CAX  CAZ  CAS   180.00   0.0  0
 I0T  CONST_35  CL2  CAX  CAW  CAU   180.00   0.0  0
 I0T  CONST_36  CL1  CAU  CAW  CAX   180.00   0.0  0
 I0T  CONST_37  OBA  CBB  CBC  CBD   180.00   0.0  0
 I0T  CONST_38  OBA  CBB  CBG  NBF   180.00   0.0  0
 I0T  CONST_39  HAS  CAR  CAM  CAN   180.00   0.0  0
 I0T  CONST_40  HAT  CAT  CAS  CAQ     0.00   0.0  0
 I0T  CONST_41  HAZ  CAZ  CAS  CAQ     0.00   0.0  0
 I0T  CONST_42  HAR  CAN  CAM  CAR   180.00   0.0  0
 I0T  CONST_43  HAS  CAR  CAQ  CAS     0.00   0.0  0
 I0T  CONST_44  HAW  CAW  CAU  CAT   180.00   0.0  0
 I0T  CONST_45  HAZ  CAZ  CAS  CAT   180.00   0.0  0
 I0T  CONST_46  HAT  CAT  CAU  CAW   180.00   0.0  0
 I0T  CONST_47  HAZ  CAZ  CAX  CAW   180.00   0.0  0
 I0T  CONST_48  HAT  CAT  CAS  CAZ   180.00   0.0  0
 I0T  CONST_49  HAW  CAW  CAX  CAZ   180.00   0.0  0
 I0T  CONST_50  HBD  CBD  CBC  CBB   180.00   0.0  0
 I0T  CONST_51  HBG  CBG  CBB  CBC   180.00   0.0  0
 I0T  CONST_52  HBC  CBC  CBD  CBE   180.00   0.0  0
 I0T  CONST_53  HBG  CBG  NBF  CBE   180.00   0.0  0
 I0T  CONST_54  HBC  CBC  CBB  CBG   180.00   0.0  0
 I0T  CONST_55  HAR  CAN  CAO  NAP   180.00   0.0  0
 I0T  CONST_56  HAS  CAR  CAQ  NAP   180.00   0.0  0
 I0T  CONST_57  HBD  CBD  CBE  NBF   180.00   0.0  0
 I0T  CONST_58  HBD  CBD  CBE  NBH     0.00   0.0  0
 I0T  CONST_59  CAE  NAD  CAB  CAA   180.00   0.0  0
 I0T  CONST_60  OAC  CAB  NAD  CAE     0.00   0.0  0
 I0T  CONST_61  HAD  NAD  CAB  CAA     0.00   0.0  0
 I0T  CONST_62  HAD  NAD  CAB  OAC   180.00   0.0  0
 I0T  Var_01    NAI  CAJ  CAK  CAF    56.33  30.0  1
 I0T  Var_02    NAI  CAH  CAG  CAF   -57.06  30.0  1
 I0T  Var_03    CBI  NBH  CBE  CBD   -19.14  30.0  2
 I0T  Var_04    CBQ  NBH  CBE  CBD  -166.30  30.0  2
 I0T  Var_05    CBJ  CBI  NBH  CBE   155.30  30.0  1
 I0T  Var_06    CBP  CBQ  NBH  CBE  -153.69  30.0  1
 I0T  Var_07    CBP  CBQ  NBH  CBI    56.47  30.0  1
 I0T  Var_08    NBF  CBE  NBH  CBI   162.35  30.0  2
 I0T  Var_09    CBQ  NBH  CBI  CBJ   -55.64  30.0  1
 I0T  Var_10    NBF  CBE  NBH  CBQ    15.19  30.0  2
 I0T  Var_11    NBK  CBJ  CBI  NBH    55.41  30.0  1
 I0T  Var_12    NBK  CBP  CBQ  NBH   -56.40  30.0  1
 I0T  Var_13    CBB  OBA  CAO  CAN   169.58  30.0  3
 I0T  Var_14    NAI  CAL  CAM  CAN   113.27  30.0  2
 I0T  Var_15    CBC  CBB  OBA  CAO    95.56  30.0  2
 I0T  Var_16    CBG  CBB  OBA  CAO   -85.40  30.0  2
 I0T  Var_17    NAI  CAL  CAM  CAR   -69.18  30.0  2
 I0T  Var_18    NAP  CAO  OBA  CBB   -10.57  30.0  2
 I0T  Var_19    HAM  CAJ  CAK  CAF   176.16  30.0  1
 I0T  Var_20    HAL  CAJ  CAK  CAF   -62.06  30.0  1
 I0T  Var_21    HAK  CAH  CAG  CAF  -176.50  30.0  1
 I0T  Var_22    HAJ  CAH  CAG  CAF    61.63  30.0  1
 I0T  Var_23    HBJ  CBI  NBH  CBE    37.79  30.0  1
 I0T  Var_24    HBI  CBI  NBH  CBE   -81.86  30.0  1
 I0T  Var_25    HBW  CBQ  NBH  CBE    83.42  30.0  1
 I0T  Var_26    HBV  CBQ  NBH  CBE   -34.92  30.0  1
 I0T  Var_27    HBW  CBQ  NBH  CBI   -66.41  30.0  1
 I0T  Var_28    HBV  CBQ  NBH  CBI   175.25  30.0  1
 I0T  Var_29    HBJ  CBI  NBH  CBQ  -173.14  30.0  1
 I0T  Var_30    HBI  CBI  NBH  CBQ    67.20  30.0  1
 I0T  Var_31    HAO  CAK  CAJ  NAI   178.52  30.0  1
 I0T  Var_32    HAN  CAK  CAJ  NAI   -65.86  30.0  1
 I0T  Var_33    HAH  CAG  CAH  NAI  -178.96  30.0  1
 I0T  Var_34    HAI  CAG  CAH  NAI    65.30  30.0  1
 I0T  Var_35    HBL  CBJ  CBI  NBH   -63.85  30.0  1
 I0T  Var_36    HBK  CBJ  CBI  NBH   175.12  30.0  1
 I0T  Var_37    HBT  CBP  CBQ  NBH  -176.43  30.0  1
 I0T  Var_38    HBU  CBP  CBQ  NBH    62.44  30.0  1
 I0T  Var_39    HBJ  CBI  CBJ  NBK   176.34  30.0  1
 I0T  Var_40    HBI  CBI  CBJ  NBK   -68.24  30.0  1
 I0T  Var_41    HBW  CBQ  CBP  NBK    67.17  30.0  1
 I0T  Var_42    HBV  CBQ  CBP  NBK  -176.81  30.0  1
 I0T  Var_43    HAQ  CAL  CAM  CAN  -127.52  30.0  2
 I0T  Var_44    HAP  CAL  CAM  CAN    -7.05  30.0  2
 I0T  Var_45    HAQ  CAL  CAM  CAR    50.04  30.0  2
 I0T  Var_46    HAP  CAL  CAM  CAR   170.50  30.0  2
 I0T  Var_47    CAF  CAE  NAD  CAB  -105.87  30.0  2
 I0T  Var_48    OBN  CBM  CBL  NBK   -77.89  30.0  1
 I0T  Var_49    HAD  NAD  CAE  CAF    73.21  30.0  3
 I0T  Var_50    HBP  CBM  CBL  NBK   161.28  30.0  1
 I0T  Var_51    HBO  CBM  CBL  NBK    46.18  30.0  1
 I0T  Var_52    CBO  OBN  CBM  CBL  -178.69  30.0  3
 I0T  Var_53    HAF  CAE  NAD  CAB   132.83  30.0  2
 I0T  Var_54    HAE  CAE  NAD  CAB    16.69  30.0  2
 I0T  Var_55    HBR  CBO  OBN  CBM   179.72  30.0  3
 I0T  Var_56    HBS  CBO  OBN  CBM   -60.93  30.0  3
 I0T  Var_57    HBQ  CBO  OBN  CBM    60.51  30.0  3
 I0T  Var_58    HBP  CBM  OBN  CBO   -60.55  30.0  1
 I0T  Var_59    HBO  CBM  OBN  CBO    58.14  30.0  1
 I0T  Var_60    HAC  CAA  CAB  NAD  -117.00  30.0  3
 I0T  Var_61    HAA  CAA  CAB  NAD     4.22  30.0  3
 I0T  Var_62    HAB  CAA  CAB  NAD   125.87  30.0  3
 I0T  Var_63    HAC  CAA  CAB  OAC    62.88  30.0  3
 I0T  Var_64    HAA  CAA  CAB  OAC  -175.90  30.0  3
 I0T  Var_65    HAB  CAA  CAB  OAC   -54.24  30.0  3
 I0T  Var_66    HBN  CBL  CBM  OBN    44.36  30.0  3
 I0T  Var_67    HBM  CBL  CBM  OBN   163.78  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
 I0T  chir_01  CAF  CAK  CAE  CAG  negativ
 I0T  chir_02  NAI  CAH  CAL  CAJ  positiv
 I0T  chir_03  NBK  CBL  CBJ  CBP  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
 I0T  plan-1  CAQ  0.020
 I0T  plan-1  CAS  0.020
 I0T  plan-1  CAT  0.020
 I0T  plan-1  CAU  0.020
 I0T  plan-1  CAW  0.020
 I0T  plan-1  CAX  0.020
 I0T  plan-1  CAZ  0.020
 I0T  plan-1  CL1  0.020
 I0T  plan-1  CL2  0.020
 I0T  plan-1  HAT  0.020
 I0T  plan-1  HAW  0.020
 I0T  plan-1  HAZ  0.020
 I0T  plan-2  CBB  0.020
 I0T  plan-2  CBC  0.020
 I0T  plan-2  CBD  0.020
 I0T  plan-2  CBE  0.020
 I0T  plan-2  CBG  0.020
 I0T  plan-2  NBF  0.020
 I0T  plan-2  NBH  0.020
 I0T  plan-2  OBA  0.020
 I0T  plan-2  HBC  0.020
 I0T  plan-2  HBD  0.020
 I0T  plan-2  HBG  0.020
 I0T  plan-3  CAL  0.020
 I0T  plan-3  CAM  0.020
 I0T  plan-3  CAN  0.020
 I0T  plan-3  CAO  0.020
 I0T  plan-3  CAQ  0.020
 I0T  plan-3  CAR  0.020
 I0T  plan-3  CAS  0.020
 I0T  plan-3  NAP  0.020
 I0T  plan-3  OBA  0.020
 I0T  plan-3  HAR  0.020
 I0T  plan-3  HAS  0.020
 I0T  plan-4  CAA  0.020
 I0T  plan-4  CAB  0.020
 I0T  plan-4  CAE  0.020
 I0T  plan-4  NAD  0.020
 I0T  plan-4  OAC  0.020
 I0T  plan-4  HAD  0.020

