# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 14:56:53 2022
#   Inital geometry file: a 204 line input string
#   Ligand name: (2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O
#
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
 I0Q  I0Q  "(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate"
  ligand  88  46  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I0Q
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
 I0Q  CAA  C   CH3    0  -0.774  54.3090  -29.0487    4.8223
 I0Q  CAB  C   C      0   0.519  53.5904  -28.9681    3.4974
 I0Q  CAE  C   CH2    0  -0.274  53.6375  -29.7268    1.1483
 I0Q  CAF  C   CH1    0  -0.253  52.9276  -31.0423    0.8342
 I0Q  CAG  C   CH2    0  -0.457  51.7003  -31.2641    1.7095
 I0Q  CAH  C   CH2    0  -0.313  50.9739  -32.5416    1.3422
 I0Q  CAJ  C   CH2    0  -0.315  51.7689  -32.3464   -0.9862
 I0Q  CAK  C   CH2    0  -0.457  52.5091  -31.0734   -0.6315
 I0Q  CAL  C   CH2    0  -0.381  49.8098  -33.7767   -0.4467
 I0Q  CAM  C   CR6    0   0.192  49.2051  -33.6870   -1.8171
 I0Q  CAN  C   CR16   0  -0.420  49.6883  -34.4580   -2.8538
 I0Q  CAO  C   CR6    0   0.538  49.0613  -34.3140   -4.0928
 I0Q  CAQ  C   CR6    0   0.286  47.6103  -32.7329   -3.3235
 I0Q  CAR  C   CR16   0  -0.406  48.1379  -32.8174   -2.0455
 I0Q  CAS  C   CR6    0   0.055  46.4959  -31.8239   -3.6700
 I0Q  CAT  C   CR16   0  -0.271  46.1809  -30.7299   -2.8675
 I0Q  CAU  C   CR6    0  -0.025  45.1373  -29.8966   -3.2304
 I0Q  CAW  C   CR16   0  -0.181  44.3908  -30.1147   -4.3767
 I0Q  CAX  C   CR6    0  -0.026  44.7253  -31.2047   -5.1647
 I0Q  CAZ  C   CR16   0  -0.229  45.7615  -32.0572   -4.8314
 I0Q  CBB  C   CR6    0   0.178  48.8914  -34.9626   -6.3218
 I0Q  CBC  C   CR16   0  -0.044  49.3398  -34.0824   -7.2883
 I0Q  CBE  C   CR6    0   0.658  47.6782  -34.7434   -8.6830
 I0Q  CBG  C   CR16   0  -0.043  47.7924  -35.7358   -6.6475
 I0Q  CBI  C   CH2    0  -0.336  47.4828  -33.7018  -10.9052
 I0Q  CBJ  C   CH2    0  -0.310  47.8222  -34.4734  -12.1647
 I0Q  CBL  C   CH2    0  -0.283  47.0117  -36.0620  -13.8580
 I0Q  CBM  C   CH2    0  -0.466  45.8174  -36.7489  -14.4921
 I0Q  CBN  C   CH1    0  -0.370  46.1445  -37.2860  -15.8900
 I0Q  CBO  C   CH3    0  -0.655  47.2340  -38.3477  -15.8549
 I0Q  CBP  C   C      0   0.423  44.8335  -37.7617  -16.5767
 I0Q  CBS  C   CH2    0  -0.317  46.2025  -36.1999  -11.5053
 I0Q  CBT  C   CH2    0  -0.331  45.8966  -35.3959  -10.2557
 I0Q  NAD  N   NH1    0  -0.626  54.1581  -29.6614    2.4924
 I0Q  NAI  N   NT1    1  -0.534  50.5760  -32.5380   -0.1023
 I0Q  NAP  N   N      0  -0.475  48.0772  -33.4877   -4.3202
 I0Q  NBD  N   N      0  -0.461  48.7473  -33.9733   -8.4622
 I0Q  NBF  N   N      0  -0.461  47.1890  -35.6353   -7.8165
 I0Q  NBH  N   NT     0  -0.503  47.0352  -34.6001   -9.8698
 I0Q  NBK  N   NT1    1  -0.539  46.6646  -35.3078  -12.6114
 I0Q  OAC  O   O      0  -0.500  52.5669  -28.3114    3.3639
 I0Q  OBA  O   O2     0  -0.509  49.5197  -35.0786   -5.1070
 I0Q  OBQ  O   OC    -1  -0.589  44.8125  -38.9119  -17.0532
 I0Q  OBR  O   O      0  -0.611  43.9056  -36.9277  -16.5980
 I0Q  CL1  CL  CL     0  -0.104  44.7617  -28.5351   -2.2341
 I0Q  CL2  CL  CL     0  -0.106  43.8213  -31.5008   -6.6080
 I0Q  HAB  H   HCH3   0   0.263  53.6429  -29.4856    5.5665
 I0Q  HAC  H   HCH3   0   0.247  55.2245  -29.6367    4.7931
 I0Q  HAA  H   HCH3   0   0.263  54.5554  -28.0428    5.1616
 I0Q  HAF  H   HCH2   0   0.257  54.4654  -29.5936    0.4484
 I0Q  HAE  H   HCH2   0   0.246  52.9529  -28.8911    0.9989
 I0Q  HAG  H   HCH1   0   0.246  53.6316  -31.8657    1.0082
 I0Q  HAH  H   HCH2   0   0.276  51.9756  -31.3431    2.7621
 I0Q  HAI  H   HCH2   0   0.251  51.0193  -30.4119    1.6210
 I0Q  HAK  H   HCH2   0   0.308  50.0634  -32.6650    1.9261
 I0Q  HAJ  H   HCH2   0   0.295  51.6070  -33.4182    1.4859
 I0Q  HAM  H   HCH2   0   0.309  51.4180  -32.3204   -2.0156
 I0Q  HAL  H   HCH2   0   0.296  52.3951  -33.2296   -0.8523
 I0Q  HAO  H   HCH2   0   0.278  53.3795  -31.0095   -1.2871
 I0Q  HAN  H   HCH2   0   0.254  51.8765  -30.2091   -0.8605
 I0Q  HAQ  H   HCH2   0   0.329  49.0312  -33.8885    0.3076
 I0Q  HAP  H   HCH2   0   0.326  50.4985  -34.6163   -0.3595
 I0Q  HAR  H   HCR6   0   0.295  50.5112  -35.1480   -2.7184
 I0Q  HAS  H   HCR6   0   0.285  47.7244  -32.2448   -1.2254
 I0Q  HAT  H   HCR6   0   0.284  46.7503  -30.5032   -1.9769
 I0Q  HAW  H   HCR6   0   0.304  43.5792  -29.4547   -4.6498
 I0Q  HAZ  H   HCR6   0   0.287  46.0004  -32.8994   -5.4655
 I0Q  HBC  H   HCR6   0   0.286  50.2035  -33.4494   -7.1080
 I0Q  HBG  H   HCR6   0   0.286  47.3906  -36.4579   -5.9429
 I0Q  HBJ  H   HCH2   0   0.305  48.3661  -33.1601  -10.5814
 I0Q  HBI  H   HCH2   0   0.271  46.6995  -32.9659  -11.1178
 I0Q  HBL  H   HCH2   0   0.300  48.6572  -35.1543  -11.9996
 I0Q  HBK  H   HCH2   0   0.309  48.0695  -33.7947  -12.9787
 I0Q  HBN  H   HCH2   0   0.291  47.8035  -36.7578  -13.5816
 I0Q  HBM  H   HCH2   0   0.288  47.4309  -35.3263  -14.5457
 I0Q  HBP  H   HCH2   0   0.251  44.9949  -36.0359  -14.5776
 I0Q  HBO  H   HCH2   0   0.240  45.4693  -37.5761  -13.8666
 I0Q  HBQ  H   HCH1   0   0.222  46.5096  -36.4374  -16.4844
 I0Q  HBT  H   HCH3   0   0.212  48.1752  -37.9570  -15.4631
 I0Q  HBR  H   HCH3   0   0.210  46.9430  -39.1940  -15.2296
 I0Q  HBS  H   HCH3   0   0.225  47.4395  -38.7327  -16.8526
 I0Q  HBU  H   HCH2   0   0.312  45.3102  -36.7229  -11.8405
 I0Q  HBV  H   HCH2   0   0.300  46.9985  -36.9236  -11.3287
 I0Q  HBX  H   HCH2   0   0.270  45.0366  -34.7422  -10.4377
 I0Q  HBW  H   HCH2   0   0.304  45.6268  -36.0832   -9.4599
 I0Q  HAD  H   HNH1   0   0.399  54.9951  -30.1868    2.6849
 I0Q  HBY  H   HNT1   0   0.466  49.9522  -31.7378   -0.2425
 I0Q  HBZ  H   HNT1   0   0.458  45.8944  -34.6730  -12.8427

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
 I0Q  OBR  CBP  deloc     1.248  0.020  1.248
 I0Q  CBP  CBN  single    1.555  0.020  1.555
 I0Q  CBP  OBQ  deloc     1.245  0.020  1.245
 I0Q  CBO  CBN  single    1.522  0.020  1.522
 I0Q  CBN  CBM  single    1.533  0.020  1.533
 I0Q  CBM  CBL  single    1.517  0.020  1.517
 I0Q  CBL  NBK  single    1.498  0.020  1.498
 I0Q  NBK  CBJ  single    1.495  0.020  1.495
 I0Q  NBK  CBS  single    1.494  0.020  1.494
 I0Q  CBJ  CBI  single    1.516  0.020  1.516
 I0Q  CBS  CBT  single    1.517  0.020  1.517
 I0Q  CBI  NBH  single    1.442  0.020  1.442
 I0Q  CBT  NBH  single    1.442  0.020  1.442
 I0Q  NBH  CBE  single    1.357  0.020  1.357
 I0Q  CBE  NBD  aromatic  1.336  0.020  1.336
 I0Q  CBE  NBF  aromatic  1.336  0.020  1.336
 I0Q  NBD  CBC  aromatic  1.319  0.020  1.319
 I0Q  NBF  CBG  aromatic  1.319  0.020  1.319
 I0Q  CBC  CBB  aromatic  1.382  0.020  1.382
 I0Q  CBG  CBB  aromatic  1.383  0.020  1.383
 I0Q  CBB  OBA  single    1.373  0.020  1.373
 I0Q  CL2  CAX  single    1.729  0.020  1.729
 I0Q  OBA  CAO  single    1.350  0.020  1.350
 I0Q  CAX  CAZ  aromatic  1.383  0.020  1.383
 I0Q  CAX  CAW  aromatic  1.386  0.020  1.386
 I0Q  CAZ  CAS  aromatic  1.394  0.020  1.394
 I0Q  NAP  CAO  aromatic  1.305  0.020  1.305
 I0Q  NAP  CAQ  aromatic  1.335  0.020  1.335
 I0Q  CAO  CAN  aromatic  1.396  0.020  1.396
 I0Q  CAW  CAU  aromatic  1.385  0.020  1.385
 I0Q  CAS  CAQ  single    1.479  0.020  1.479
 I0Q  CAS  CAT  aromatic  1.393  0.020  1.393
 I0Q  CAQ  CAR  aromatic  1.385  0.020  1.385
 I0Q  CAN  CAM  aromatic  1.379  0.020  1.379
 I0Q  CAU  CAT  aromatic  1.384  0.020  1.384
 I0Q  CAU  CL1  single    1.728  0.020  1.728
 I0Q  CAR  CAM  aromatic  1.395  0.020  1.395
 I0Q  CAM  CAL  single    1.501  0.020  1.501
 I0Q  CAJ  CAK  single    1.515  0.020  1.515
 I0Q  CAJ  NAI  single    1.497  0.020  1.497
 I0Q  CAL  NAI  single    1.497  0.020  1.497
 I0Q  CAK  CAF  single    1.525  0.020  1.525
 I0Q  NAI  CAH  single    1.498  0.020  1.498
 I0Q  CAF  CAE  single    1.527  0.020  1.527
 I0Q  CAF  CAG  single    1.524  0.020  1.524
 I0Q  CAH  CAG  single    1.515  0.020  1.515
 I0Q  CAE  NAD  single    1.443  0.020  1.443
 I0Q  NAD  CAB  single    1.346  0.020  1.346
 I0Q  OAC  CAB  double    1.223  0.020  1.223
 I0Q  CAB  CAA  single    1.509  0.020  1.509
 I0Q  CAA  HAB  single    0.970  0.020  1.090
 I0Q  CAA  HAC  single    0.970  0.020  1.090
 I0Q  CAA  HAA  single    0.970  0.020  1.090
 I0Q  CAE  HAF  single    0.970  0.020  1.090
 I0Q  CAE  HAE  single    0.970  0.020  1.090
 I0Q  CAF  HAG  single    0.970  0.020  1.090
 I0Q  CAG  HAH  single    0.970  0.020  1.090
 I0Q  CAG  HAI  single    0.970  0.020  1.090
 I0Q  CAH  HAK  single    0.970  0.020  1.090
 I0Q  CAH  HAJ  single    0.970  0.020  1.090
 I0Q  CAJ  HAM  single    0.970  0.020  1.090
 I0Q  CAJ  HAL  single    0.970  0.020  1.090
 I0Q  CAK  HAO  single    0.970  0.020  1.090
 I0Q  CAK  HAN  single    0.970  0.020  1.090
 I0Q  CAL  HAQ  single    0.970  0.020  1.090
 I0Q  CAL  HAP  single    0.970  0.020  1.090
 I0Q  CAN  HAR  single    0.930  0.020  1.080
 I0Q  CAR  HAS  single    0.930  0.020  1.080
 I0Q  CAT  HAT  single    0.930  0.020  1.080
 I0Q  CAW  HAW  single    0.930  0.020  1.080
 I0Q  CAZ  HAZ  single    0.930  0.020  1.080
 I0Q  CBC  HBC  single    0.930  0.020  1.080
 I0Q  CBG  HBG  single    0.930  0.020  1.080
 I0Q  CBI  HBJ  single    0.970  0.020  1.090
 I0Q  CBI  HBI  single    0.970  0.020  1.090
 I0Q  CBJ  HBL  single    0.970  0.020  1.090
 I0Q  CBJ  HBK  single    0.970  0.020  1.090
 I0Q  CBL  HBN  single    0.970  0.020  1.090
 I0Q  CBL  HBM  single    0.970  0.020  1.090
 I0Q  CBM  HBP  single    0.970  0.020  1.090
 I0Q  CBM  HBO  single    0.970  0.020  1.090
 I0Q  CBN  HBQ  single    0.970  0.020  1.090
 I0Q  CBO  HBT  single    0.970  0.020  1.090
 I0Q  CBO  HBR  single    0.970  0.020  1.090
 I0Q  CBO  HBS  single    0.970  0.020  1.090
 I0Q  CBS  HBU  single    0.970  0.020  1.090
 I0Q  CBS  HBV  single    0.970  0.020  1.090
 I0Q  CBT  HBX  single    0.970  0.020  1.090
 I0Q  CBT  HBW  single    0.970  0.020  1.090
 I0Q  NAD  HAD  single    0.860  0.020  1.020
 I0Q  NAI  HBY  single    0.890  0.020  1.040
 I0Q  NBK  HBZ  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
 I0Q  HAA  CAA  HAC  108.47  3.000
 I0Q  HAA  CAA  HAB  107.19  3.000
 I0Q  HAC  CAA  HAB  108.40  3.000
 I0Q  HAA  CAA  CAB  109.37  3.000
 I0Q  HAC  CAA  CAB  113.93  3.000
 I0Q  HAB  CAA  CAB  109.25  3.000
 I0Q  OAC  CAB  NAD  123.21  3.000
 I0Q  OAC  CAB  CAA  121.51  3.000
 I0Q  NAD  CAB  CAA  115.28  3.000
 I0Q  HAE  CAE  HAF  107.13  3.000
 I0Q  HAE  CAE  NAD  108.62  3.000
 I0Q  HAF  CAE  NAD  108.54  3.000
 I0Q  HAE  CAE  CAF  109.88  3.000
 I0Q  HAF  CAE  CAF  109.00  3.000
 I0Q  NAD  CAE  CAF  113.48  3.000
 I0Q  HAG  CAF  CAK  108.26  3.000
 I0Q  HAG  CAF  CAG  108.45  3.000
 I0Q  CAK  CAF  CAG  109.16  3.000
 I0Q  HAG  CAF  CAE  108.39  3.000
 I0Q  CAG  CAF  CAE  112.43  3.000
 I0Q  CAK  CAF  CAE  110.05  3.000
 I0Q  HAI  CAG  HAH  106.95  3.000
 I0Q  HAI  CAG  CAH  109.80  3.000
 I0Q  HAH  CAG  CAH  107.09  3.000
 I0Q  HAI  CAG  CAF  109.96  3.000
 I0Q  HAH  CAG  CAF  111.20  3.000
 I0Q  CAH  CAG  CAF  111.70  3.000
 I0Q  HAJ  CAH  HAK  108.89  3.000
 I0Q  HAJ  CAH  NAI  106.44  3.000
 I0Q  HAK  CAH  NAI  107.17  3.000
 I0Q  HAJ  CAH  CAG  111.56  3.000
 I0Q  HAK  CAH  CAG  111.51  3.000
 I0Q  NAI  CAH  CAG  111.04  3.000
 I0Q  HAL  CAJ  HAM  108.71  3.000
 I0Q  HAL  CAJ  NAI  106.34  3.000
 I0Q  HAM  CAJ  NAI  107.75  3.000
 I0Q  HAL  CAJ  CAK  111.78  3.000
 I0Q  HAM  CAJ  CAK  111.04  3.000
 I0Q  NAI  CAJ  CAK  111.02  3.000
 I0Q  HAN  CAK  HAO  106.79  3.000
 I0Q  HAN  CAK  CAJ  109.39  3.000
 I0Q  HAO  CAK  CAJ  107.35  3.000
 I0Q  HAN  CAK  CAF  110.09  3.000
 I0Q  HAO  CAK  CAF  110.94  3.000
 I0Q  CAJ  CAK  CAF  112.11  3.000
 I0Q  HAP  CAL  HAQ  108.49  3.000
 I0Q  HAP  CAL  NAI  107.20  3.000
 I0Q  HAQ  CAL  NAI  106.94  3.000
 I0Q  HAP  CAL  CAM  111.96  3.000
 I0Q  HAQ  CAL  CAM  110.51  3.000
 I0Q  NAI  CAL  CAM  111.53  3.000
 I0Q  CAR  CAM  CAN  119.55  3.000
 I0Q  CAR  CAM  CAL  119.67  3.000
 I0Q  CAN  CAM  CAL  120.78  3.000
 I0Q  HAR  CAN  CAO  121.21  3.000
 I0Q  HAR  CAN  CAM  121.91  3.000
 I0Q  CAO  CAN  CAM  116.87  3.000
 I0Q  OBA  CAO  NAP  118.93  3.000
 I0Q  NAP  CAO  CAN  123.96  3.000
 I0Q  OBA  CAO  CAN  117.11  3.000
 I0Q  NAP  CAQ  CAS  115.86  3.000
 I0Q  CAS  CAQ  CAR  122.72  3.000
 I0Q  NAP  CAQ  CAR  121.42  3.000
 I0Q  HAS  CAR  CAQ  121.42  3.000
 I0Q  HAS  CAR  CAM  119.86  3.000
 I0Q  CAQ  CAR  CAM  118.70  3.000
 I0Q  CAZ  CAS  CAT  119.50  3.000
 I0Q  CAT  CAS  CAQ  121.20  3.000
 I0Q  CAZ  CAS  CAQ  119.29  3.000
 I0Q  HAT  CAT  CAU  119.14  3.000
 I0Q  HAT  CAT  CAS  121.35  3.000
 I0Q  CAU  CAT  CAS  119.50  3.000
 I0Q  CL1  CAU  CAW  118.94  3.000
 I0Q  CL1  CAU  CAT  119.15  3.000
 I0Q  CAW  CAU  CAT  121.91  3.000
 I0Q  HAW  CAW  CAX  121.17  3.000
 I0Q  HAW  CAW  CAU  121.16  3.000
 I0Q  CAX  CAW  CAU  117.66  3.000
 I0Q  CL2  CAX  CAZ  119.18  3.000
 I0Q  CAZ  CAX  CAW  121.92  3.000
 I0Q  CL2  CAX  CAW  118.90  3.000
 I0Q  HAZ  CAZ  CAX  120.31  3.000
 I0Q  HAZ  CAZ  CAS  120.19  3.000
 I0Q  CAX  CAZ  CAS  119.51  3.000
 I0Q  OBA  CBB  CBG  121.67  3.000
 I0Q  OBA  CBB  CBC  121.62  3.000
 I0Q  CBG  CBB  CBC  116.70  3.000
 I0Q  HBC  CBC  NBD  117.17  3.000
 I0Q  HBC  CBC  CBB  120.88  3.000
 I0Q  NBD  CBC  CBB  121.95  3.000
 I0Q  NBH  CBE  NBF  117.65  3.000
 I0Q  NBF  CBE  NBD  124.79  3.000
 I0Q  NBH  CBE  NBD  117.56  3.000
 I0Q  HBG  CBG  NBF  117.15  3.000
 I0Q  HBG  CBG  CBB  120.87  3.000
 I0Q  NBF  CBG  CBB  121.98  3.000
 I0Q  HBI  CBI  HBJ  107.72  3.000
 I0Q  HBI  CBI  NBH  109.63  3.000
 I0Q  HBJ  CBI  NBH  110.44  3.000
 I0Q  HBI  CBI  CBJ  109.93  3.000
 I0Q  HBJ  CBI  CBJ  108.65  3.000
 I0Q  NBH  CBI  CBJ  110.43  3.000
 I0Q  HBK  CBJ  HBL  109.20  3.000
 I0Q  HBK  CBJ  NBK  107.49  3.000
 I0Q  HBL  CBJ  NBK  106.84  3.000
 I0Q  HBK  CBJ  CBI  110.79  3.000
 I0Q  HBL  CBJ  CBI  111.33  3.000
 I0Q  NBK  CBJ  CBI  111.04  3.000
 I0Q  HBM  CBL  HBN  108.14  3.000
 I0Q  HBM  CBL  NBK  105.91  3.000
 I0Q  HBN  CBL  NBK  106.19  3.000
 I0Q  HBM  CBL  CBM  110.15  3.000
 I0Q  HBN  CBL  CBM  112.90  3.000
 I0Q  NBK  CBL  CBM  113.17  3.000
 I0Q  HBO  CBM  HBP  107.39  3.000
 I0Q  HBO  CBM  CBN  108.93  3.000
 I0Q  HBP  CBM  CBN  108.55  3.000
 I0Q  HBO  CBM  CBL  110.73  3.000
 I0Q  HBP  CBM  CBL  109.29  3.000
 I0Q  CBN  CBM  CBL  111.84  3.000
 I0Q  HBQ  CBN  CBP  106.12  3.000
 I0Q  HBQ  CBN  CBO  108.27  3.000
 I0Q  CBP  CBN  CBO  113.61  3.000
 I0Q  HBQ  CBN  CBM  107.08  3.000
 I0Q  CBO  CBN  CBM  112.10  3.000
 I0Q  CBP  CBN  CBM  109.28  3.000
 I0Q  HBS  CBO  HBR  107.52  3.000
 I0Q  HBS  CBO  HBT  107.01  3.000
 I0Q  HBR  CBO  HBT  107.56  3.000
 I0Q  HBS  CBO  CBN  111.14  3.000
 I0Q  HBR  CBO  CBN  111.29  3.000
 I0Q  HBT  CBO  CBN  112.08  3.000
 I0Q  OBR  CBP  OBQ  126.75  3.000
 I0Q  OBQ  CBP  CBN  117.77  3.000
 I0Q  OBR  CBP  CBN  115.47  3.000
 I0Q  HBV  CBS  HBU  109.26  3.000
 I0Q  HBV  CBS  NBK  106.88  3.000
 I0Q  HBU  CBS  NBK  108.23  3.000
 I0Q  HBV  CBS  CBT  111.44  3.000
 I0Q  HBU  CBS  CBT  110.09  3.000
 I0Q  NBK  CBS  CBT  110.84  3.000
 I0Q  HBW  CBT  HBX  107.72  3.000
 I0Q  HBW  CBT  NBH  110.46  3.000
 I0Q  HBX  CBT  NBH  109.58  3.000
 I0Q  HBW  CBT  CBS  108.57  3.000
 I0Q  HBX  CBT  CBS  109.73  3.000
 I0Q  NBH  CBT  CBS  110.72  3.000
 I0Q  HAD  NAD  CAE  117.02  3.000
 I0Q  HAD  NAD  CAB  118.45  3.000
 I0Q  CAE  NAD  CAB  124.51  3.000
 I0Q  HBY  NAI  CAL  107.66  3.000
 I0Q  HBY  NAI  CAJ  107.72  3.000
 I0Q  CAL  NAI  CAJ  112.21  3.000
 I0Q  HBY  NAI  CAH  107.19  3.000
 I0Q  CAL  NAI  CAH  110.84  3.000
 I0Q  CAJ  NAI  CAH  110.98  3.000
 I0Q  CAQ  NAP  CAO  119.46  3.000
 I0Q  CBE  NBD  CBC  117.30  3.000
 I0Q  CBG  NBF  CBE  117.26  3.000
 I0Q  CBT  NBH  CBI  113.38  3.000
 I0Q  CBT  NBH  CBE  123.35  3.000
 I0Q  CBI  NBH  CBE  123.13  3.000
 I0Q  HBZ  NBK  CBS  107.73  3.000
 I0Q  HBZ  NBK  CBL  107.36  3.000
 I0Q  CBS  NBK  CBL  112.78  3.000
 I0Q  HBZ  NBK  CBJ  107.68  3.000
 I0Q  CBS  NBK  CBJ  110.58  3.000
 I0Q  CBL  NBK  CBJ  110.50  3.000
 I0Q  CBB  OBA  CAO  117.49  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
 I0Q  CONST_01  NAP  CAO  CAN  CAM     0.00   0.0  0
 I0Q  CONST_02  NAP  CAQ  CAR  CAM     0.00   0.0  0
 I0Q  CONST_03  CAS  CAQ  CAR  CAM   180.00   0.0  0
 I0Q  CONST_04  CAQ  NAP  CAO  CAN     0.00   0.0  0
 I0Q  CONST_05  CAQ  CAR  CAM  CAN     0.00   0.0  0
 I0Q  CONST_06  CAS  CAQ  NAP  CAO   180.00   0.0  0
 I0Q  CONST_07  CAR  CAQ  NAP  CAO     0.00   0.0  0
 I0Q  CONST_08  CAR  CAM  CAN  CAO     0.00   0.0  0
 I0Q  CONST_09  CAX  CAZ  CAS  CAQ   180.00   0.0  0
 I0Q  CONST_10  CAU  CAT  CAS  CAQ   180.00   0.0  0
 I0Q  CONST_13  CAW  CAX  CAZ  CAS     0.00   0.0  0
 I0Q  CONST_14  CAW  CAU  CAT  CAS     0.00   0.0  0
 I0Q  CONST_15  CAX  CAZ  CAS  CAT     0.00   0.0  0
 I0Q  CONST_17  CAX  CAW  CAU  CAT     0.00   0.0  0
 I0Q  CONST_18  CAZ  CAX  CAW  CAU     0.00   0.0  0
 I0Q  CONST_19  CAZ  CAS  CAT  CAU     0.00   0.0  0
 I0Q  CONST_21  CBE  NBD  CBC  CBB     0.00   0.0  0
 I0Q  CONST_22  CBE  NBF  CBG  CBB     0.00   0.0  0
 I0Q  CONST_23  NBF  CBE  NBD  CBC     0.00   0.0  0
 I0Q  CONST_24  NBF  CBG  CBB  CBC     0.00   0.0  0
 I0Q  CONST_25  NBD  CBE  NBF  CBG     0.00   0.0  0
 I0Q  CONST_26  NBD  CBC  CBB  CBG     0.00   0.0  0
 I0Q  CONST_27  NBH  CBE  NBD  CBC   180.00   0.0  0
 I0Q  CONST_28  NBH  CBE  NBF  CBG   180.00   0.0  0
 I0Q  CONST_29  CAO  CAN  CAM  CAL   180.00   0.0  0
 I0Q  CONST_30  CAQ  CAR  CAM  CAL   180.00   0.0  0
 I0Q  CONST_31  OBA  CAO  CAN  CAM   180.00   0.0  0
 I0Q  CONST_32  OBA  CAO  NAP  CAQ   180.00   0.0  0
 I0Q  CONST_33  CL2  CAX  CAZ  CAS   180.00   0.0  0
 I0Q  CONST_34  CL1  CAU  CAT  CAS   180.00   0.0  0
 I0Q  CONST_35  CL2  CAX  CAW  CAU   180.00   0.0  0
 I0Q  CONST_36  CL1  CAU  CAW  CAX   180.00   0.0  0
 I0Q  CONST_37  OBA  CBB  CBC  NBD   180.00   0.0  0
 I0Q  CONST_38  OBA  CBB  CBG  NBF   180.00   0.0  0
 I0Q  CONST_39  HAS  CAR  CAM  CAN   180.00   0.0  0
 I0Q  CONST_40  HAZ  CAZ  CAS  CAQ     0.00   0.0  0
 I0Q  CONST_41  HAT  CAT  CAS  CAQ     0.00   0.0  0
 I0Q  CONST_42  HAR  CAN  CAM  CAR   180.00   0.0  0
 I0Q  CONST_43  HAS  CAR  CAQ  CAS     0.00   0.0  0
 I0Q  CONST_44  HAZ  CAZ  CAS  CAT   180.00   0.0  0
 I0Q  CONST_45  HAW  CAW  CAU  CAT   180.00   0.0  0
 I0Q  CONST_46  HAZ  CAZ  CAX  CAW   180.00   0.0  0
 I0Q  CONST_47  HAT  CAT  CAU  CAW   180.00   0.0  0
 I0Q  CONST_48  HAW  CAW  CAX  CAZ   180.00   0.0  0
 I0Q  CONST_49  HAT  CAT  CAS  CAZ   180.00   0.0  0
 I0Q  CONST_50  HBG  CBG  CBB  CBC   180.00   0.0  0
 I0Q  CONST_51  HBC  CBC  NBD  CBE   180.00   0.0  0
 I0Q  CONST_52  HBG  CBG  NBF  CBE   180.00   0.0  0
 I0Q  CONST_53  HBC  CBC  CBB  CBG   180.00   0.0  0
 I0Q  CONST_54  HAR  CAN  CAO  NAP   180.00   0.0  0
 I0Q  CONST_55  HAS  CAR  CAQ  NAP   180.00   0.0  0
 I0Q  CONST_56  CAE  NAD  CAB  CAA   180.00   0.0  0
 I0Q  CONST_57  OAC  CAB  NAD  CAE     0.00   0.0  0
 I0Q  CONST_58  HAD  NAD  CAB  CAA     0.00   0.0  0
 I0Q  CONST_59  HAD  NAD  CAB  OAC   180.00   0.0  0
 I0Q  Var_01    NAI  CAJ  CAK  CAF    56.18  30.0  1
 I0Q  Var_02    NAI  CAH  CAG  CAF   -56.94  30.0  1
 I0Q  Var_03    CBJ  CBI  NBH  CBE   118.63  30.0  1
 I0Q  Var_04    CBS  CBT  NBH  CBE  -118.62  30.0  1
 I0Q  Var_05    CBS  CBT  NBH  CBI    57.26  30.0  1
 I0Q  Var_06    NBD  CBE  NBH  CBI     2.43  30.0  2
 I0Q  Var_07    NBF  CBE  NBH  CBI  -178.16  30.0  2
 I0Q  Var_08    CBT  NBH  CBI  CBJ   -57.27  30.0  1
 I0Q  Var_09    NBD  CBE  NBH  CBT   177.92  30.0  2
 I0Q  Var_10    NBF  CBE  NBH  CBT    -2.67  30.0  2
 I0Q  Var_11    NBK  CBJ  CBI  NBH    55.24  30.0  1
 I0Q  Var_12    NBK  CBS  CBT  NBH   -54.99  30.0  1
 I0Q  Var_13    CBB  OBA  CAO  CAN   178.74  30.0  2
 I0Q  Var_14    NAI  CAL  CAM  CAN   109.62  30.0  2
 I0Q  Var_15    CBC  CBB  OBA  CAO    92.49  30.0  3
 I0Q  Var_16    CBG  CBB  OBA  CAO   -88.59  30.0  3
 I0Q  Var_17    NAI  CAL  CAM  CAR   -70.63  30.0  2
 I0Q  Var_18    NAP  CAO  OBA  CBB    -1.65  30.0  2
 I0Q  Var_19    HAM  CAJ  CAK  CAF   176.03  30.0  1
 I0Q  Var_20    HAL  CAJ  CAK  CAF   -62.38  30.0  1
 I0Q  Var_21    HAK  CAH  CAG  CAF  -176.39  30.0  1
 I0Q  Var_22    HAJ  CAH  CAG  CAF    61.62  30.0  1
 I0Q  Var_23    HBJ  CBI  NBH  CBE    -1.57  30.0  1
 I0Q  Var_24    HBI  CBI  NBH  CBE  -120.11  30.0  1
 I0Q  Var_25    HBX  CBT  NBH  CBE   120.20  30.0  1
 I0Q  Var_26    HBW  CBT  NBH  CBE     1.68  30.0  1
 I0Q  Var_27    HBX  CBT  NBH  CBI   -63.91  30.0  1
 I0Q  Var_28    HBW  CBT  NBH  CBI   177.56  30.0  1
 I0Q  Var_29    HBJ  CBI  NBH  CBT  -177.46  30.0  1
 I0Q  Var_30    HBI  CBI  NBH  CBT    64.00  30.0  1
 I0Q  Var_31    HAO  CAK  CAJ  NAI   178.26  30.0  1
 I0Q  Var_32    HAN  CAK  CAJ  NAI   -66.23  30.0  1
 I0Q  Var_33    HAH  CAG  CAH  NAI  -178.91  30.0  1
 I0Q  Var_34    HAI  CAG  CAH  NAI    65.32  30.0  1
 I0Q  Var_35    HBL  CBJ  CBI  NBH   -63.67  30.0  1
 I0Q  Var_36    HBK  CBJ  CBI  NBH   174.60  30.0  1
 I0Q  Var_37    HBU  CBS  CBT  NBH  -174.70  30.0  1
 I0Q  Var_38    HBV  CBS  CBT  NBH    63.91  30.0  1
 I0Q  Var_39    HBJ  CBI  CBJ  NBK   176.50  30.0  1
 I0Q  Var_40    HBI  CBI  CBJ  NBK   -65.85  30.0  1
 I0Q  Var_41    HBX  CBT  CBS  NBK    66.09  30.0  1
 I0Q  Var_42    HBW  CBT  CBS  NBK  -176.41  30.0  1
 I0Q  Var_43    HAQ  CAL  CAM  CAN  -131.56  30.0  2
 I0Q  Var_44    HAP  CAL  CAM  CAN   -10.50  30.0  2
 I0Q  Var_45    HAQ  CAL  CAM  CAR    48.19  30.0  2
 I0Q  Var_46    HAP  CAL  CAM  CAR   169.25  30.0  2
 I0Q  Var_47    CAF  CAE  NAD  CAB  -103.41  30.0  1
 I0Q  Var_48    NBK  CBL  CBM  CBN   169.32  30.0  3
 I0Q  Var_49    HAD  NAD  CAE  CAF    75.48  30.0  3
 I0Q  Var_50    HBP  CBM  CBL  NBK    49.10  30.0  2
 I0Q  Var_51    HBO  CBM  CBL  NBK   -69.00  30.0  2
 I0Q  Var_52    HAF  CAE  NAD  CAB   135.26  30.0  1
 I0Q  Var_53    HAE  CAE  NAD  CAB    19.11  30.0  1
 I0Q  Var_54    HBN  CBL  CBM  CBN   -70.02  30.0  3
 I0Q  Var_55    HBM  CBL  CBM  CBN    50.97  30.0  3
 I0Q  Var_56    HAB  CAA  CAB  NAD  -119.47  30.0  3
 I0Q  Var_57    HAC  CAA  CAB  NAD     1.92  30.0  3
 I0Q  Var_58    HAA  CAA  CAB  NAD   123.49  30.0  3
 I0Q  Var_59    HAB  CAA  CAB  OAC    60.69  30.0  3
 I0Q  Var_60    HAC  CAA  CAB  OAC  -177.91  30.0  3
 I0Q  Var_61    HAA  CAA  CAB  OAC   -56.35  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
 I0Q  chir_01  CAF  CAK  CAE  CAG  negativ
 I0Q  chir_02  CBN  CBP  CBO  CBM  positiv
 I0Q  chir_03  NAI  CAJ  CAL  CAH  negativ
 I0Q  chir_04  NBK  CBL  CBJ  CBS  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
 I0Q  plan-1  CAQ  0.020
 I0Q  plan-1  CAS  0.020
 I0Q  plan-1  CAT  0.020
 I0Q  plan-1  CAU  0.020
 I0Q  plan-1  CAW  0.020
 I0Q  plan-1  CAX  0.020
 I0Q  plan-1  CAZ  0.020
 I0Q  plan-1  CL1  0.020
 I0Q  plan-1  CL2  0.020
 I0Q  plan-1  HAT  0.020
 I0Q  plan-1  HAW  0.020
 I0Q  plan-1  HAZ  0.020
 I0Q  plan-2  CBB  0.020
 I0Q  plan-2  CBC  0.020
 I0Q  plan-2  CBE  0.020
 I0Q  plan-2  CBG  0.020
 I0Q  plan-2  NBD  0.020
 I0Q  plan-2  NBF  0.020
 I0Q  plan-2  NBH  0.020
 I0Q  plan-2  OBA  0.020
 I0Q  plan-2  HBC  0.020
 I0Q  plan-2  HBG  0.020
 I0Q  plan-3  CAL  0.020
 I0Q  plan-3  CAM  0.020
 I0Q  plan-3  CAN  0.020
 I0Q  plan-3  CAO  0.020
 I0Q  plan-3  CAQ  0.020
 I0Q  plan-3  CAR  0.020
 I0Q  plan-3  CAS  0.020
 I0Q  plan-3  NAP  0.020
 I0Q  plan-3  OBA  0.020
 I0Q  plan-3  HAR  0.020
 I0Q  plan-3  HAS  0.020
 I0Q  plan-4  CAA  0.020
 I0Q  plan-4  CAB  0.020
 I0Q  plan-4  CAE  0.020
 I0Q  plan-4  NAD  0.020
 I0Q  plan-4  OAC  0.020
 I0Q  plan-4  HAD  0.020
 I0Q  plan-5  CBN  0.020
 I0Q  plan-5  CBP  0.020
 I0Q  plan-5  OBQ  0.020
 I0Q  plan-5  OBR  0.020

