# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 15:51:27 2022
#   Inital geometry file: a 192 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]oxypyrimidin-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(Oc3cnc(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
 I1G  I1G  "3-[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]propanoate"
  ligand  82  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 GRAND
;

data_comp_I1G
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
 I1G  NAP  N   N      0  -0.472  48.7687  -33.7179   -4.5171
 I1G  CAM  C   CR6    0   0.188  49.7934  -33.8658   -1.9634
 I1G  CAR  C   CR16   0  -0.409  48.7258  -33.0135   -2.2509
 I1G  CAQ  C   CR6    0   0.281  48.2656  -32.9423   -3.5552
 I1G  CAS  C   CR6    0   0.057  47.1969  -32.0102   -3.9738
 I1G  CAZ  C   CR16   0  -0.229  46.4857  -32.2652   -5.1450
 I1G  CAW  C   CR16   0  -0.180  45.2159  -30.2281   -4.8349
 I1G  CBG  C   CR16   0  -0.045  48.5341  -36.1630   -6.6985
 I1G  CBC  C   CR16   0  -0.045  49.9586  -34.4361   -7.4266
 I1G  CBJ  C   CH2    0  -0.322  46.2392  -36.3832  -11.5616
 I1G  CBQ  C   CH2    0  -0.314  47.6785  -34.5649  -12.3017
 I1G  CAL  C   CH2    0  -0.368  50.3376  -33.9661   -0.5677
 I1G  CAU  C   CR6    0  -0.025  45.9388  -29.9906   -3.6776
 I1G  CAT  C   CR16   0  -0.268  46.9204  -30.8613   -3.2373
 I1G  CBB  C   CR6    0   0.181  49.5849  -35.3088   -6.4215
 I1G  CBE  C   CR6    0   0.657  48.3189  -35.2528   -8.7633
 I1G  CAO  C   CR6    0   0.539  49.7402  -34.5407   -4.2316
 I1G  CBI  C   CH2    0  -0.313  46.4110  -35.9237  -10.1298
 I1G  CBR  C   CH2    0  -0.320  47.8308  -34.1081  -10.8675
 I1G  CAN  C   CR16   0  -0.425  50.3268  -34.6454   -2.9692
 I1G  CAH  C   CH2    0  -0.314  51.9373  -32.0858   -0.8985
 I1G  CAG  C   CH2    0  -0.459  52.3927  -30.7454   -0.3596
 I1G  CAF  C   CH1    0  -0.254  52.8431  -30.8339    1.0945
 I1G  CAK  C   CH2    0  -0.459  51.7227  -31.4460    1.9270
 I1G  CAJ  C   CH2    0  -0.313  51.2840  -32.7861    1.3746
 I1G  CAE  C   CH2    0  -0.274  53.2587  -29.4550    1.6018
 I1G  CAB  C   C      0   0.519  53.1466  -29.0671    4.0392
 I1G  CAA  C   CH3    0  -0.774  53.9175  -29.1913    5.3309
 I1G  CBL  C   CH2    0  -0.279  46.2013  -35.6558  -13.9510
 I1G  CBM  C   CH2    0  -0.638  44.8178  -36.1859  -14.2544
 I1G  CBN  C   C      0   0.437  44.5778  -36.4108  -15.7697
 I1G  CAX  C   CR6    0  -0.027  45.5096  -31.3759   -5.5547
 I1G  NBF  N   N      0  -0.459  47.9049  -36.1417   -7.8584
 I1G  NBD  N   N      0  -0.458  49.3373  -34.4067   -8.5910
 I1G  NBH  N   NT     0  -0.509  47.6625  -35.2205   -9.9586
 I1G  NBK  N   NT1    1  -0.535  46.3693  -35.2457  -12.5157
 I1G  NAI  N   NT1    1  -0.537  50.8432  -32.6567   -0.0518
 I1G  NAD  N   NH1    0  -0.627  53.8029  -29.4778    2.9379
 I1G  OBA  O   O2     0  -0.509  50.2267  -35.3371   -5.2083
 I1G  OAC  O   O      0  -0.499  52.0074  -28.6220    4.0148
 I1G  OBO  O   O      0  -0.594  45.4496  -35.9877  -16.5513
 I1G  OBP  O   OC    -1  -0.603  43.5172  -36.9936  -16.0542
 I1G  CL1  CL  CL     0  -0.104  45.6180  -28.5554   -2.7702
 I1G  CL2  CL  CL     0  -0.106  44.6337  -31.6964   -7.0101
 I1G  HAS  H   HCR6   0   0.286  48.2558  -32.4351   -1.4660
 I1G  HAZ  H   HCR6   0   0.286  46.6990  -33.1507   -5.7269
 I1G  HAW  H   HCR6   0   0.304  44.4529  -29.5388   -5.1690
 I1G  HBG  H   HCR6   0   0.288  48.1917  -36.8822   -5.9605
 I1G  HBC  H   HCR6   0   0.287  50.7810  -33.7414   -7.2849
 I1G  HBL  H   HCH2   0   0.312  45.2544  -36.8258  -11.6854
 I1G  HBK  H   HCH2   0   0.299  46.9980  -37.1152  -11.8390
 I1G  HBQ  H   HCH2   0   0.300  48.4550  -35.2801  -12.5729
 I1G  HBR  H   HCH2   0   0.309  47.7253  -33.7126  -12.9767
 I1G  HAP  H   HCH2   0   0.332  49.5584  -34.2945    0.1212
 I1G  HAQ  H   HCH2   0   0.323  51.1670  -34.6703   -0.5131
 I1G  HAT  H   HCR6   0   0.284  47.4782  -30.6206   -2.3429
 I1G  HBJ  H   HCH2   0   0.258  45.5647  -35.2884   -9.8375
 I1G  HBI  H   HCH2   0   0.300  46.3876  -36.8053   -9.4962
 I1G  HBT  H   HCH2   0   0.300  48.8225  -33.6795  -10.7576
 I1G  HBS  H   HCH2   0   0.259  47.1024  -33.3167  -10.6487
 I1G  HAR  H   HCR6   0   0.294  51.1540  -35.3200   -2.7911
 I1G  HAK  H   HCH2   0   0.309  51.5587  -31.9901   -1.9141
 I1G  HAJ  H   HCH2   0   0.297  52.7442  -32.8203   -0.8967
 I1G  HAH  H   HCH2   0   0.278  53.2061  -30.3968   -0.9988
 I1G  HAI  H   HCH2   0   0.254  51.5809  -30.0165   -0.4597
 I1G  HAG  H   HCH1   0   0.246  53.7142  -31.4988    1.1439
 I1G  HAN  H   HCH2   0   0.277  52.0425  -31.6130    2.9567
 I1G  HAO  H   HCH2   0   0.251  50.8660  -30.7654    1.9658
 I1G  HAL  H   HCH2   0   0.308  50.4448  -33.1959    1.9340
 I1G  HAM  H   HCH2   0   0.296  52.1002  -33.5095    1.3856
 I1G  HAE  H   HCH2   0   0.257  54.0114  -29.0381    0.9286
 I1G  HAF  H   HCH2   0   0.247  52.4023  -28.7805    1.5831
 I1G  HAB  H   HCH3   0   0.263  53.3831  -29.8615    6.0045
 I1G  HAA  H   HCH3   0   0.247  54.9311  -29.5674    5.2060
 I1G  HAC  H   HCH3   0   0.263  53.9673  -28.2177    5.8179
 I1G  HBN  H   HCH2   0   0.284  46.9807  -36.3903  -14.1530
 I1G  HBM  H   HCH2   0   0.285  46.4102  -34.7662  -14.5414
 I1G  HBP  H   HCH2   0   0.252  44.0612  -35.4822  -13.8896
 I1G  HBO  H   HCH2   0   0.249  44.6279  -37.1304  -13.7408
 I1G  HBV  H   HNT1   0   0.456  45.6266  -34.5717  -12.3071
 I1G  HBU  H   HNT1   0   0.466  50.0655  -31.9911   -0.0585
 I1G  HAD  H   HNH1   0   0.399  54.7393  -29.8326    3.0429

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
 I1G  OBO  CBN  deloc     1.245  0.020  1.245
 I1G  OBP  CBN  deloc     1.243  0.020  1.243
 I1G  CBN  CBM  single    1.551  0.020  1.551
 I1G  CBM  CBL  single    1.512  0.020  1.512
 I1G  CBL  NBK  single    1.502  0.020  1.502
 I1G  NBK  CBQ  single    1.491  0.020  1.491
 I1G  NBK  CBJ  single    1.490  0.020  1.490
 I1G  CBQ  CBR  single    1.513  0.020  1.513
 I1G  CBJ  CBI  single    1.513  0.020  1.513
 I1G  CBR  NBH  single    1.446  0.020  1.446
 I1G  CBI  NBH  single    1.446  0.020  1.446
 I1G  NBH  CBE  single    1.364  0.020  1.364
 I1G  CBE  NBD  aromatic  1.335  0.020  1.335
 I1G  CBE  NBF  aromatic  1.334  0.020  1.334
 I1G  NBD  CBC  aromatic  1.320  0.020  1.320
 I1G  NBF  CBG  aromatic  1.320  0.020  1.320
 I1G  CBC  CBB  aromatic  1.383  0.020  1.383
 I1G  CBG  CBB  aromatic  1.382  0.020  1.382
 I1G  CBB  OBA  single    1.373  0.020  1.373
 I1G  CL2  CAX  single    1.729  0.020  1.729
 I1G  OBA  CAO  single    1.351  0.020  1.351
 I1G  CAX  CAZ  aromatic  1.383  0.020  1.383
 I1G  CAX  CAW  aromatic  1.386  0.020  1.386
 I1G  CAZ  CAS  aromatic  1.394  0.020  1.394
 I1G  NAP  CAO  aromatic  1.305  0.020  1.305
 I1G  NAP  CAQ  aromatic  1.334  0.020  1.334
 I1G  CAO  CAN  aromatic  1.396  0.020  1.396
 I1G  CAW  CAU  aromatic  1.385  0.020  1.385
 I1G  CAS  CAQ  single    1.479  0.020  1.479
 I1G  CAS  CAT  aromatic  1.392  0.020  1.392
 I1G  CAQ  CAR  aromatic  1.385  0.020  1.385
 I1G  CAN  CAM  aromatic  1.380  0.020  1.380
 I1G  CAU  CAT  aromatic  1.384  0.020  1.384
 I1G  CAU  CL1  single    1.728  0.020  1.728
 I1G  CAR  CAM  aromatic  1.396  0.020  1.396
 I1G  CAM  CAL  single    1.501  0.020  1.501
 I1G  CAH  CAG  single    1.515  0.020  1.515
 I1G  CAH  NAI  single    1.497  0.020  1.497
 I1G  CAL  NAI  single    1.495  0.020  1.495
 I1G  CAG  CAF  single    1.525  0.020  1.525
 I1G  NAI  CAJ  single    1.499  0.020  1.499
 I1G  CAF  CAE  single    1.527  0.020  1.527
 I1G  CAF  CAK  single    1.524  0.020  1.524
 I1G  CAJ  CAK  single    1.514  0.020  1.514
 I1G  CAE  NAD  single    1.443  0.020  1.443
 I1G  NAD  CAB  single    1.346  0.020  1.346
 I1G  OAC  CAB  double    1.223  0.020  1.223
 I1G  CAB  CAA  single    1.509  0.020  1.509
 I1G  CAR  HAS  single    0.930  0.020  1.080
 I1G  CAZ  HAZ  single    0.930  0.020  1.080
 I1G  CAW  HAW  single    0.930  0.020  1.080
 I1G  CBG  HBG  single    0.930  0.020  1.080
 I1G  CBC  HBC  single    0.930  0.020  1.080
 I1G  CBJ  HBL  single    0.970  0.020  1.090
 I1G  CBJ  HBK  single    0.970  0.020  1.090
 I1G  CBQ  HBQ  single    0.970  0.020  1.090
 I1G  CBQ  HBR  single    0.970  0.020  1.090
 I1G  CAL  HAP  single    0.970  0.020  1.090
 I1G  CAL  HAQ  single    0.970  0.020  1.090
 I1G  CAT  HAT  single    0.930  0.020  1.080
 I1G  CBI  HBJ  single    0.970  0.020  1.090
 I1G  CBI  HBI  single    0.970  0.020  1.090
 I1G  CBR  HBT  single    0.970  0.020  1.090
 I1G  CBR  HBS  single    0.970  0.020  1.090
 I1G  CAN  HAR  single    0.930  0.020  1.080
 I1G  CAH  HAK  single    0.970  0.020  1.090
 I1G  CAH  HAJ  single    0.970  0.020  1.090
 I1G  CAG  HAH  single    0.970  0.020  1.090
 I1G  CAG  HAI  single    0.970  0.020  1.090
 I1G  CAF  HAG  single    0.970  0.020  1.090
 I1G  CAK  HAN  single    0.970  0.020  1.090
 I1G  CAK  HAO  single    0.970  0.020  1.090
 I1G  CAJ  HAL  single    0.970  0.020  1.090
 I1G  CAJ  HAM  single    0.970  0.020  1.090
 I1G  CAE  HAE  single    0.970  0.020  1.090
 I1G  CAE  HAF  single    0.970  0.020  1.090
 I1G  CAA  HAB  single    0.970  0.020  1.090
 I1G  CAA  HAA  single    0.970  0.020  1.090
 I1G  CAA  HAC  single    0.970  0.020  1.090
 I1G  CBL  HBN  single    0.970  0.020  1.090
 I1G  CBL  HBM  single    0.970  0.020  1.090
 I1G  CBM  HBP  single    0.970  0.020  1.090
 I1G  CBM  HBO  single    0.970  0.020  1.090
 I1G  NBK  HBV  single    0.890  0.020  1.040
 I1G  NAI  HBU  single    0.890  0.020  1.040
 I1G  NAD  HAD  single    0.860  0.020  1.020

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
 I1G  CAO  NAP  CAQ  119.32  3.000
 I1G  CAN  CAM  CAL  119.98  3.000
 I1G  CAL  CAM  CAR  120.62  3.000
 I1G  CAN  CAM  CAR  119.37  3.000
 I1G  HAS  CAR  CAQ  120.74  3.000
 I1G  HAS  CAR  CAM  120.60  3.000
 I1G  CAQ  CAR  CAM  118.65  3.000
 I1G  CAS  CAQ  CAR  122.63  3.000
 I1G  CAR  CAQ  NAP  121.59  3.000
 I1G  CAS  CAQ  NAP  115.78  3.000
 I1G  CAT  CAS  CAZ  119.61  3.000
 I1G  CAT  CAS  CAQ  120.93  3.000
 I1G  CAZ  CAS  CAQ  119.43  3.000
 I1G  HAZ  CAZ  CAX  120.45  3.000
 I1G  HAZ  CAZ  CAS  120.10  3.000
 I1G  CAX  CAZ  CAS  119.45  3.000
 I1G  HAW  CAW  CAX  121.13  3.000
 I1G  HAW  CAW  CAU  121.15  3.000
 I1G  CAX  CAW  CAU  117.72  3.000
 I1G  HBG  CBG  NBF  117.24  3.000
 I1G  HBG  CBG  CBB  120.85  3.000
 I1G  NBF  CBG  CBB  121.91  3.000
 I1G  HBC  CBC  NBD  117.21  3.000
 I1G  HBC  CBC  CBB  120.91  3.000
 I1G  NBD  CBC  CBB  121.88  3.000
 I1G  HBK  CBJ  HBL  109.16  3.000
 I1G  HBK  CBJ  NBK  106.78  3.000
 I1G  HBL  CBJ  NBK  108.49  3.000
 I1G  HBK  CBJ  CBI  111.44  3.000
 I1G  HBL  CBJ  CBI  109.53  3.000
 I1G  NBK  CBJ  CBI  111.35  3.000
 I1G  HBR  CBQ  HBQ  109.21  3.000
 I1G  HBR  CBQ  NBK  107.84  3.000
 I1G  HBQ  CBQ  NBK  106.87  3.000
 I1G  HBR  CBQ  CBR  110.32  3.000
 I1G  HBQ  CBQ  CBR  111.24  3.000
 I1G  NBK  CBQ  CBR  111.24  3.000
 I1G  HAQ  CAL  HAP  108.52  3.000
 I1G  HAQ  CAL  NAI  106.94  3.000
 I1G  HAP  CAL  NAI  106.70  3.000
 I1G  HAQ  CAL  CAM  111.45  3.000
 I1G  HAP  CAL  CAM  110.39  3.000
 I1G  NAI  CAL  CAM  112.63  3.000
 I1G  CL1  CAU  CAT  119.15  3.000
 I1G  CL1  CAU  CAW  118.97  3.000
 I1G  CAT  CAU  CAW  121.88  3.000
 I1G  HAT  CAT  CAU  119.27  3.000
 I1G  HAT  CAT  CAS  121.25  3.000
 I1G  CAU  CAT  CAS  119.45  3.000
 I1G  OBA  CBB  CBC  121.95  3.000
 I1G  OBA  CBB  CBG  121.31  3.000
 I1G  CBC  CBB  CBG  116.73  3.000
 I1G  NBH  CBE  NBD  117.72  3.000
 I1G  NBD  CBE  NBF  124.84  3.000
 I1G  NBH  CBE  NBF  117.43  3.000
 I1G  OBA  CAO  CAN  117.27  3.000
 I1G  CAN  CAO  NAP  123.92  3.000
 I1G  OBA  CAO  NAP  118.80  3.000
 I1G  HBI  CBI  HBJ  107.33  3.000
 I1G  HBI  CBI  NBH  110.14  3.000
 I1G  HBJ  CBI  NBH  110.75  3.000
 I1G  HBI  CBI  CBJ  107.64  3.000
 I1G  HBJ  CBI  CBJ  109.88  3.000
 I1G  NBH  CBI  CBJ  110.98  3.000
 I1G  HBS  CBR  HBT  107.53  3.000
 I1G  HBS  CBR  NBH  110.61  3.000
 I1G  HBT  CBR  NBH  110.25  3.000
 I1G  HBS  CBR  CBQ  109.87  3.000
 I1G  HBT  CBR  CBQ  107.88  3.000
 I1G  NBH  CBR  CBQ  110.60  3.000
 I1G  HAR  CAN  CAO  121.11  3.000
 I1G  HAR  CAN  CAM  121.86  3.000
 I1G  CAO  CAN  CAM  117.02  3.000
 I1G  HAJ  CAH  HAK  108.55  3.000
 I1G  HAJ  CAH  NAI  106.44  3.000
 I1G  HAK  CAH  NAI  107.89  3.000
 I1G  HAJ  CAH  CAG  111.89  3.000
 I1G  HAK  CAH  CAG  111.03  3.000
 I1G  NAI  CAH  CAG  110.86  3.000
 I1G  HAI  CAG  HAH  106.63  3.000
 I1G  HAI  CAG  CAF  110.16  3.000
 I1G  HAH  CAG  CAF  110.90  3.000
 I1G  HAI  CAG  CAH  109.48  3.000
 I1G  HAH  CAG  CAH  107.35  3.000
 I1G  CAF  CAG  CAH  112.13  3.000
 I1G  HAG  CAF  CAE  108.44  3.000
 I1G  HAG  CAF  CAK  108.40  3.000
 I1G  CAE  CAF  CAK  112.41  3.000
 I1G  HAG  CAF  CAG  108.22  3.000
 I1G  CAK  CAF  CAG  109.09  3.000
 I1G  CAE  CAF  CAG  110.17  3.000
 I1G  HAO  CAK  HAN  106.92  3.000
 I1G  HAO  CAK  CAJ  109.65  3.000
 I1G  HAN  CAK  CAJ  107.08  3.000
 I1G  HAO  CAK  CAF  110.17  3.000
 I1G  HAN  CAK  CAF  111.19  3.000
 I1G  CAJ  CAK  CAF  111.66  3.000
 I1G  HAM  CAJ  HAL  108.78  3.000
 I1G  HAM  CAJ  NAI  106.67  3.000
 I1G  HAL  CAJ  NAI  107.15  3.000
 I1G  HAM  CAJ  CAK  111.50  3.000
 I1G  HAL  CAJ  CAK  111.66  3.000
 I1G  NAI  CAJ  CAK  110.85  3.000
 I1G  HAF  CAE  HAE  107.13  3.000
 I1G  HAF  CAE  NAD  108.79  3.000
 I1G  HAE  CAE  NAD  108.47  3.000
 I1G  HAF  CAE  CAF  109.82  3.000
 I1G  HAE  CAE  CAF  109.11  3.000
 I1G  NAD  CAE  CAF  113.33  3.000
 I1G  OAC  CAB  NAD  123.28  3.000
 I1G  OAC  CAB  CAA  121.51  3.000
 I1G  NAD  CAB  CAA  115.22  3.000
 I1G  HAC  CAA  HAA  108.50  3.000
 I1G  HAC  CAA  HAB  107.19  3.000
 I1G  HAA  CAA  HAB  108.36  3.000
 I1G  HAC  CAA  CAB  109.41  3.000
 I1G  HAA  CAA  CAB  113.95  3.000
 I1G  HAB  CAA  CAB  109.21  3.000
 I1G  HBM  CBL  HBN  108.25  3.000
 I1G  HBM  CBL  NBK  105.89  3.000
 I1G  HBN  CBL  NBK  106.33  3.000
 I1G  HBM  CBL  CBM  110.69  3.000
 I1G  HBN  CBL  CBM  112.38  3.000
 I1G  NBK  CBL  CBM  112.94  3.000
 I1G  HBO  CBM  HBP  106.19  3.000
 I1G  HBO  CBM  CBN  107.89  3.000
 I1G  HBP  CBM  CBN  108.16  3.000
 I1G  HBO  CBM  CBL  111.59  3.000
 I1G  HBP  CBM  CBL  109.86  3.000
 I1G  CBN  CBM  CBL  112.86  3.000
 I1G  OBP  CBN  OBO  127.81  3.000
 I1G  OBP  CBN  CBM  115.07  3.000
 I1G  OBO  CBN  CBM  117.12  3.000
 I1G  CL2  CAX  CAW  118.90  3.000
 I1G  CAW  CAX  CAZ  121.89  3.000
 I1G  CL2  CAX  CAZ  119.21  3.000
 I1G  CBE  NBF  CBG  117.31  3.000
 I1G  CBE  NBD  CBC  117.30  3.000
 I1G  CBR  NBH  CBI  113.60  3.000
 I1G  CBI  NBH  CBE  120.59  3.000
 I1G  CBR  NBH  CBE  120.86  3.000
 I1G  HBV  NBK  CBL  107.04  3.000
 I1G  HBV  NBK  CBQ  107.87  3.000
 I1G  CBL  NBK  CBQ  111.10  3.000
 I1G  HBV  NBK  CBJ  107.97  3.000
 I1G  CBQ  NBK  CBJ  109.47  3.000
 I1G  CBL  NBK  CBJ  113.18  3.000
 I1G  HBU  NAI  CAJ  106.61  3.000
 I1G  HBU  NAI  CAH  107.68  3.000
 I1G  CAJ  NAI  CAH  110.88  3.000
 I1G  HBU  NAI  CAL  108.07  3.000
 I1G  CAJ  NAI  CAL  110.62  3.000
 I1G  CAH  NAI  CAL  112.71  3.000
 I1G  HAD  NAD  CAB  118.39  3.000
 I1G  HAD  NAD  CAE  116.93  3.000
 I1G  CAB  NAD  CAE  124.67  3.000
 I1G  CAO  OBA  CBB  117.29  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
 I1G  CONST_01  CAM  CAN  CAO  NAP     0.00   0.0  0
 I1G  CONST_04  CAM  CAR  CAQ  NAP     0.00   0.0  0
 I1G  CONST_05  CAS  CAQ  CAR  CAM   180.00   0.0  0
 I1G  CONST_06  CAO  NAP  CAQ  CAR     0.00   0.0  0
 I1G  CONST_09  CAO  CAN  CAM  CAR     0.00   0.0  0
 I1G  CONST_10  CAN  CAO  NAP  CAQ     0.00   0.0  0
 I1G  CONST_11  CAX  CAZ  CAS  CAQ   180.00   0.0  0
 I1G  CONST_12  CAU  CAT  CAS  CAQ   180.00   0.0  0
 I1G  CONST_13  CAN  CAM  CAR  CAQ     0.00   0.0  0
 I1G  CONST_14  CAW  CAX  CAZ  CAS     0.00   0.0  0
 I1G  CONST_15  CAO  NAP  CAQ  CAS   180.00   0.0  0
 I1G  CONST_16  CAW  CAU  CAT  CAS     0.00   0.0  0
 I1G  CONST_17  CAU  CAW  CAX  CAZ     0.00   0.0  0
 I1G  CONST_18  CAU  CAT  CAS  CAZ     0.00   0.0  0
 I1G  CONST_19  NBD  CBE  NBF  CBG     0.00   0.0  0
 I1G  CONST_20  NBD  CBC  CBB  CBG     0.00   0.0  0
 I1G  CONST_21  NBF  CBE  NBD  CBC     0.00   0.0  0
 I1G  CONST_22  NBF  CBG  CBB  CBC     0.00   0.0  0
 I1G  CONST_23  CAX  CAZ  CAS  CAT     0.00   0.0  0
 I1G  CONST_24  CAX  CAW  CAU  CAT     0.00   0.0  0
 I1G  CONST_25  CBE  NBD  CBC  CBB     0.00   0.0  0
 I1G  CONST_26  CBE  NBF  CBG  CBB     0.00   0.0  0
 I1G  CONST_27  NBH  CBE  NBF  CBG   180.00   0.0  0
 I1G  CONST_28  NBH  CBE  NBD  CBC   180.00   0.0  0
 I1G  CONST_29  OBA  CAO  CAN  CAM   180.00   0.0  0
 I1G  CONST_30  OBA  CAO  NAP  CAQ   180.00   0.0  0
 I1G  CONST_31  CAL  CAM  CAR  CAQ   180.00   0.0  0
 I1G  CONST_32  CL2  CAX  CAZ  CAS   180.00   0.0  0
 I1G  CONST_33  CL1  CAU  CAT  CAS   180.00   0.0  0
 I1G  CONST_34  CAO  CAN  CAM  CAL   180.00   0.0  0
 I1G  CONST_35  CL2  CAX  CAW  CAU   180.00   0.0  0
 I1G  CONST_36  CL1  CAU  CAW  CAX   180.00   0.0  0
 I1G  CONST_37  OBA  CBB  CBG  NBF   180.00   0.0  0
 I1G  CONST_38  OBA  CBB  CBC  NBD   180.00   0.0  0
 I1G  CONST_39  HAR  CAN  CAO  NAP   180.00   0.0  0
 I1G  CONST_40  HAS  CAR  CAQ  NAP   180.00   0.0  0
 I1G  CONST_41  HAR  CAN  CAM  CAR   180.00   0.0  0
 I1G  CONST_42  HAZ  CAZ  CAS  CAQ     0.00   0.0  0
 I1G  CONST_43  HAT  CAT  CAS  CAQ     0.00   0.0  0
 I1G  CONST_44  HAS  CAR  CAQ  CAS     0.00   0.0  0
 I1G  CONST_45  HAW  CAW  CAX  CAZ   180.00   0.0  0
 I1G  CONST_46  HAT  CAT  CAS  CAZ   180.00   0.0  0
 I1G  CONST_47  HAZ  CAZ  CAX  CAW   180.00   0.0  0
 I1G  CONST_48  HAT  CAT  CAU  CAW   180.00   0.0  0
 I1G  CONST_49  HBC  CBC  CBB  CBG   180.00   0.0  0
 I1G  CONST_50  HBG  CBG  CBB  CBC   180.00   0.0  0
 I1G  CONST_51  HAZ  CAZ  CAS  CAT   180.00   0.0  0
 I1G  CONST_52  HAW  CAW  CAU  CAT   180.00   0.0  0
 I1G  CONST_53  HBC  CBC  NBD  CBE   180.00   0.0  0
 I1G  CONST_54  HBG  CBG  NBF  CBE   180.00   0.0  0
 I1G  CONST_55  HAS  CAR  CAM  CAN   180.00   0.0  0
 I1G  CONST_56  OAC  CAB  NAD  CAE     0.00   0.0  0
 I1G  CONST_57  CAA  CAB  NAD  CAE   180.00   0.0  0
 I1G  CONST_58  HAD  NAD  CAB  CAA     0.00   0.0  0
 I1G  CONST_59  HAD  NAD  CAB  OAC   180.00   0.0  0
 I1G  Var_01    CBR  NBH  CBI  CBJ    54.97  30.0  1
 I1G  Var_02    CBE  NBH  CBI  CBJ  -149.74  30.0  1
 I1G  Var_03    CBI  NBH  CBR  CBQ   -55.40  30.0  1
 I1G  Var_04    CBE  NBH  CBR  CBQ   149.39  30.0  1
 I1G  Var_05    NBD  CBE  NBH  CBI  -168.63  30.0  2
 I1G  Var_06    NBF  CBE  NBH  CBI    12.21  30.0  2
 I1G  Var_07    NBD  CBE  NBH  CBR   -15.13  30.0  2
 I1G  Var_08    NBF  CBE  NBH  CBR   165.71  30.0  2
 I1G  Var_09    NAI  CAH  CAG  CAF    56.34  30.0  1
 I1G  Var_10    NAI  CAJ  CAK  CAF   -57.25  30.0  1
 I1G  Var_11    NBK  CBQ  CBR  NBH    55.78  30.0  1
 I1G  Var_12    NBK  CBJ  CBI  NBH   -54.80  30.0  1
 I1G  Var_13    CBB  OBA  CAO  NAP    -5.42  30.0  1
 I1G  Var_14    NAI  CAL  CAM  CAR   -59.68  30.0  2
 I1G  Var_15    CAO  OBA  CBB  CBG   -89.79  30.0  2
 I1G  Var_16    CAO  OBA  CBB  CBC    90.63  30.0  2
 I1G  Var_17    CAN  CAO  OBA  CBB   175.17  30.0  2
 I1G  Var_18    NAI  CAL  CAM  CAN   121.96  30.0  2
 I1G  Var_19    HBT  CBR  NBH  CBE    30.15  30.0  1
 I1G  Var_20    HBS  CBR  NBH  CBE   -88.65  30.0  1
 I1G  Var_21    HBJ  CBI  NBH  CBE    87.93  30.0  1
 I1G  Var_22    HBI  CBI  NBH  CBE   -30.64  30.0  1
 I1G  Var_23    HBT  CBR  NBH  CBI  -174.63  30.0  1
 I1G  Var_24    HBS  CBR  NBH  CBI    66.56  30.0  1
 I1G  Var_25    HBJ  CBI  NBH  CBR   -67.36  30.0  1
 I1G  Var_26    HBI  CBI  NBH  CBR   174.07  30.0  1
 I1G  Var_27    HAK  CAH  CAG  CAF   176.25  30.0  1
 I1G  Var_28    HAJ  CAH  CAG  CAF   -62.30  30.0  1
 I1G  Var_29    HAL  CAJ  CAK  CAF  -176.65  30.0  1
 I1G  Var_30    HAM  CAJ  CAK  CAF    61.43  30.0  1
 I1G  Var_31    HBQ  CBQ  CBR  NBH   -63.23  30.0  1
 I1G  Var_32    HBR  CBQ  CBR  NBH   175.41  30.0  1
 I1G  Var_33    HBL  CBJ  CBI  NBH  -174.79  30.0  1
 I1G  Var_34    HBK  CBJ  CBI  NBH    64.31  30.0  1
 I1G  Var_35    HBT  CBR  CBQ  NBK   176.44  30.0  1
 I1G  Var_36    HBS  CBR  CBQ  NBK   -66.61  30.0  1
 I1G  Var_37    HBJ  CBI  CBJ  NBK    68.03  30.0  1
 I1G  Var_38    HBI  CBI  CBJ  NBK  -175.39  30.0  1
 I1G  Var_39    HAH  CAG  CAH  NAI   178.38  30.0  1
 I1G  Var_40    HAI  CAG  CAH  NAI   -66.24  30.0  1
 I1G  Var_41    HAN  CAK  CAJ  NAI  -179.19  30.0  1
 I1G  Var_42    HAO  CAK  CAJ  NAI    65.15  30.0  1
 I1G  Var_43    HAP  CAL  CAM  CAR    59.46  30.0  2
 I1G  Var_44    HAQ  CAL  CAM  CAR  -179.87  30.0  2
 I1G  Var_45    HAP  CAL  CAM  CAN  -118.90  30.0  2
 I1G  Var_46    HAQ  CAL  CAM  CAN     1.77  30.0  2
 I1G  Var_47    CAB  NAD  CAE  CAF  -104.52  30.0  3
 I1G  Var_48    NBK  CBL  CBM  CBN   171.49  30.0  3
 I1G  Var_49    HAD  NAD  CAE  CAF    75.16  30.0  3
 I1G  Var_50    HBP  CBM  CBL  NBK    50.70  30.0  1
 I1G  Var_51    HBO  CBM  CBL  NBK   -66.81  30.0  1
 I1G  Var_52    OBO  CBN  CBM  CBL    -8.63  30.0  2
 I1G  Var_53    OBP  CBN  CBM  CBL   171.79  30.0  2
 I1G  Var_54    HAE  CAE  NAD  CAB   134.15  30.0  2
 I1G  Var_55    HAF  CAE  NAD  CAB    17.94  30.0  2
 I1G  Var_56    HBN  CBL  CBM  CBN   -68.22  30.0  3
 I1G  Var_57    HBM  CBL  CBM  CBN    52.96  30.0  3
 I1G  Var_58    HAB  CAA  CAB  NAD  -119.19  30.0  3
 I1G  Var_59    HAA  CAA  CAB  NAD     2.13  30.0  3
 I1G  Var_60    HAC  CAA  CAB  NAD   123.77  30.0  3
 I1G  Var_61    HAB  CAA  CAB  OAC    60.83  30.0  3
 I1G  Var_62    HAA  CAA  CAB  OAC  -177.85  30.0  3
 I1G  Var_63    HAC  CAA  CAB  OAC   -56.21  30.0  3
 I1G  Var_64    HBP  CBM  CBN  OBO   113.13  30.0  3
 I1G  Var_65    HBO  CBM  CBN  OBO  -132.40  30.0  3
 I1G  Var_66    HBP  CBM  CBN  OBP   -66.45  30.0  3
 I1G  Var_67    HBO  CBM  CBN  OBP    48.02  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
 I1G  chir_01  CAF  CAG  CAE  CAK  negativ
 I1G  chir_02  NBK  CBL  CBQ  CBJ  positiv
 I1G  chir_03  NAI  CAH  CAL  CAJ  negativ

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
 I1G  plan-1  NAP  0.020
 I1G  plan-1  CAM  0.020
 I1G  plan-1  CAR  0.020
 I1G  plan-1  CAQ  0.020
 I1G  plan-1  CAS  0.020
 I1G  plan-1  CAL  0.020
 I1G  plan-1  CAO  0.020
 I1G  plan-1  CAN  0.020
 I1G  plan-1  OBA  0.020
 I1G  plan-1  HAS  0.020
 I1G  plan-1  HAR  0.020
 I1G  plan-2  CBG  0.020
 I1G  plan-2  CBC  0.020
 I1G  plan-2  CBB  0.020
 I1G  plan-2  CBE  0.020
 I1G  plan-2  NBF  0.020
 I1G  plan-2  NBD  0.020
 I1G  plan-2  NBH  0.020
 I1G  plan-2  OBA  0.020
 I1G  plan-2  HBG  0.020
 I1G  plan-2  HBC  0.020
 I1G  plan-3  CAQ  0.020
 I1G  plan-3  CAS  0.020
 I1G  plan-3  CAZ  0.020
 I1G  plan-3  CAW  0.020
 I1G  plan-3  CAU  0.020
 I1G  plan-3  CAT  0.020
 I1G  plan-3  CAX  0.020
 I1G  plan-3  CL1  0.020
 I1G  plan-3  CL2  0.020
 I1G  plan-3  HAZ  0.020
 I1G  plan-3  HAW  0.020
 I1G  plan-3  HAT  0.020
 I1G  plan-4  CAE  0.020
 I1G  plan-4  CAB  0.020
 I1G  plan-4  CAA  0.020
 I1G  plan-4  NAD  0.020
 I1G  plan-4  OAC  0.020
 I1G  plan-4  HAD  0.020
 I1G  plan-5  CBM  0.020
 I1G  plan-5  CBN  0.020
 I1G  plan-5  OBO  0.020
 I1G  plan-5  OBP  0.020

