# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 06:00:31 2021
#   Inital geometry file: a 224 line input string
#   Ligand name: N-({(1S)-5-[4-(13-{[2,4-bis(dihydroxyamino)phenyl]amino}-2,5,8,11-tetraoxatridec-1-yl)-1H-1,2,3-triazol-1-yl]-1-carboxypentyl}carbamoyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(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
 CI9  CI9  'N-({(1S)-5-[4-(13-{[2,4-bis(dihydroxyamino)phenyl]amino}-2,5,8,11-tetraoxatridec-1-yl)-1H-1,2,3-triazol-1-yl]-1-carboxypentyl}carbamoyl)-L-glutamic acid'  ligand  98  52  .  2021-08-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CI9
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
 CI9  OAA   O  OH1   0  -0.595  15.0755  46.6604  42.5559
 CI9  CBN   C  C     0   0.563  15.5604  46.8667  43.7752
 CI9  OAG   O  O     0  -0.441  14.9314  47.3985  44.6551
 CI9  CAZ   C  CH2   0  -0.601  16.9699  46.3549  43.9042
 CI9  CBB   C  CH2   0  -0.473  17.5327  46.5549  45.3048
 CI9  CBW   C  CH1   0  -0.177  18.9903  46.1141  45.4802
 CI9  CBP   C  C     0   0.538  19.1567  44.6528  45.0881
 CI9  OAI   O  OH1   0  -0.590  18.7141  43.8441  46.0405
 CI9  OAC   O  O     0  -0.436  19.5923  44.2732  44.0325
 CI9  NBI   N  NH1   0  -0.688  19.8789  46.9510  44.7263
 CI9  CBQ   C  C     0   0.771  21.2218  46.7976  44.8570
 CI9  OAD   O  O     0  -0.539  21.7118  46.0182  45.6672
 CI9  N     N  NH1   0  -0.692  21.9877  47.5614  44.0338
 CI9  CA    C  CH1   0  -0.146  23.4148  47.5953  44.2267
 CI9  C     C  C     0   0.520  23.7586  48.0531  45.6380
 CI9  OXT   O  OH1   0  -0.445  23.1477  48.9111  46.2267
 CI9  O     O  O     0  -0.609  24.8118  47.4237  46.1185
 CI9  CB    C  CH2   0  -0.467  24.0286  48.5298  43.1809
 CI9  CAP   C  CH2   0  -0.456  25.5313  48.7583  43.3130
 CI9  CAQ   C  CH2   0  -0.458  26.1070  49.2906  42.0051
 CI9  CBC   C  CH2   0  -0.301  27.5502  49.7400  42.1624
 CI9  NBX   N  NR5   0  -0.251  28.0938  50.2511  40.9189
 CI9  CAO   C  CR15  0  -0.068  27.7741  51.3952  40.2904
 CI9  NBF   N  N     0  -0.111  28.9547  49.5449  40.2110
 CI9  NBE   N  N     0  -0.324  29.2122  50.2015  39.1296
 CI9  CBR   C  CR5   0   0.088  28.5089  51.3525  39.1324
 CI9  CBD   C  CH2   0  -0.230  28.5864  52.3727  38.0421
 CI9  OBM   O  O2    0  -0.483  27.4543  53.2000  38.0359
 CI9  CAY   C  CH2   0  -0.184  26.3026  52.6088  37.4709
 CI9  CAX   C  CH2   0  -0.166  25.0736  53.2692  38.0431
 CI9  OBL   O  O2    0  -0.475  24.9400  52.8947  39.3898
 CI9  CAW   C  CH2   0  -0.164  23.9506  53.6063  40.0833
 CI9  CAV   C  CH2   0  -0.182  23.8811  53.1041  41.5030
 CI9  OBK   O  O2    0  -0.485  25.1063  53.3547  42.1527
 CI9  CAU   C  CH2   0  -0.212  25.2940  52.6375  43.3439
 CI9  CAT   C  CH2   0  -0.148  24.4973  53.1761  44.5225
 CI9  OBJ   O  O2    0  -0.465  24.8011  52.3390  45.6035
 CI9  CAS   C  CH2   0  -0.154  24.3204  52.7870  46.8408
 CI9  CAR   C  CH2   0  -0.332  24.8908  51.9001  47.9290
 CI9  NBG   N  NH1   0  -0.669  26.3491  51.9221  47.9527
 CI9  CBT   C  CR6   0   0.312  27.0652  50.8901  47.3569
 CI9  CAM   C  CR16  0  -0.330  27.9614  51.1352  46.3123
 CI9  CAL   C  CR16  0  -0.290  28.7378  50.1353  45.7604
 CI9  CBS   C  CR6   0   0.291  28.6270  48.8221  46.2163
 CI9  NBY   N  NT    0  -0.056  29.4850  47.8087  45.7098
 CI9  OAJ   O  OH1   0  -0.547  29.7178  48.0293  44.3621
 CI9  OAE   O  OH1   0  -0.549  28.8794  46.5718  45.8448
 CI9  CAN   C  CR16  0  -0.343  27.7499  48.5548  47.2560
 CI9  CBU   C  CR6   0   0.208  26.9944  49.5757  47.8241
 CI9  NBZ   N  NT    0  -0.022  26.1631  49.3226  48.9675
 CI9  OAK   O  OH1   0  -0.575  25.4348  48.1446  48.7231
 CI9  OAF   O  OH1   0  -0.556  26.9437  49.1202  50.0873
 CI9  HAA   H  HOH1  0   0.481  14.1683  46.9960  42.4984
 CI9  HAZ1  H  HCH2  0   0.292  16.9651  45.2985  43.6214
 CI9  HAZ2  H  HCH2  0   0.284  17.5712  46.8573  43.1407
 CI9  HBB1  H  HCH2  0   0.273  17.4756  47.6073  45.5886
 CI9  HBB2  H  HCH2  0   0.271  16.9267  46.0075  46.0270
 CI9  HBW   H  HCH1  0   0.298  19.2206  46.2068  46.5448
 CI9  HBI   H  HNH1  0   0.402  19.5112  47.4929  43.9607
 CI9  HAI   H  HOH1  0   0.483  18.7756  42.9211  45.7511
 CI9  H     H  HNH1  0   0.397  21.5643  48.3486  43.5667
 CI9  HA    H  HCH1  0   0.273  23.8278  46.5952  44.0747
 CI9  HB1C  H  HCH2  0   0.259  23.8048  48.1006  42.2005
 CI9  HB2C  H  HCH2  0   0.236  23.5110  49.4940  43.2215
 CI9  HXT   H  HOH1  0   0.487  25.0475  47.7564  47.0124
 CI9  HAP1  H  HCH2  0   0.244  25.7292  49.4661  44.1246
 CI9  HAP2  H  HCH2  0   0.247  26.0458  47.8331  43.5855
 CI9  HAQ1  H  HCH2  0   0.254  26.0469  48.5161  41.2360
 CI9  HAQ2  H  HCH2  0   0.232  25.5043  50.1307  41.6446
 CI9  HBC1  H  HCH2  0   0.258  27.6329  50.5224  42.9184
 CI9  HBC2  H  HCH2  0   0.281  28.1876  48.9176  42.4806
 CI9  HAO   H  HCR5  0   0.308  27.0677  52.1083  40.6815
 CI9  HBD1  H  HCH2  0   0.254  29.4486  53.0261  38.1999
 CI9  HBD2  H  HCH2  0   0.229  28.7458  51.8734  37.0775
 CI9  HAY1  H  HCH2  0   0.224  26.3022  52.7326  36.3808
 CI9  HAY2  H  HCH2  0   0.218  26.2618  51.5315  37.6743
 CI9  HAX1  H  HCH2  0   0.206  25.1541  54.3608  37.9381
 CI9  HAX2  H  HCH2  0   0.208  24.1997  52.9576  37.4543
 CI9  HAW1  H  HCH2  0   0.207  24.1602  54.6856  40.0715
 CI9  HAW2  H  HCH2  0   0.207  22.9591  53.4695  39.6297
 CI9  HAV1  H  HCH2  0   0.221  23.0437  53.6066  42.0019
 CI9  HAV2  H  HCH2  0   0.203  23.6551  52.0282  41.5034
 CI9  HAU1  H  HCH2  0   0.200  25.0421  51.5768  43.2076
 CI9  HAU2  H  HCH2  0   0.236  26.3591  52.6920  43.5835
 CI9  HAT1  H  HCH2  0   0.202  24.7848  54.2181  44.7239
 CI9  HAT2  H  HCH2  0   0.203  23.4183  53.1740  44.3096
 CI9  HAS1  H  HCH2  0   0.197  24.6179  53.8324  47.0162
 CI9  HAS2  H  HCH2  0   0.205  23.2222  52.7593  46.8867
 CI9  HAR1  H  HCH2  0   0.227  24.4898  52.2355  48.8892
 CI9  HAR2  H  HCH2  0   0.250  24.5434  50.8794  47.7802
 CI9  HBG   H  HNH1  0   0.365  26.7033  52.8222  47.6597
 CI9  HAM   H  HCR6  0   0.255  28.0429  52.1397  45.9156
 CI9  HAL   H  HCR6  0   0.264  29.4168  50.3832  44.9575
 CI9  HAN   H  HCR6  0   0.274  27.6581  47.5451  47.6335
 CI9  HAE   H  HOH1  0   0.472  29.5714  46.0026  46.2025
 CI9  HAJ   H  HOH1  0   0.472  30.6691  47.9083  44.2558
 CI9  HAK   H  HOH1  0   0.485  24.5909  48.2843  49.1736
 CI9  HAF   H  HOH1  0   0.448  27.6382  48.4715  49.8789

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
 CI9  OAA  CBN   single    1.328  0.020  1.328
 CI9  CBN  OAG   double    1.205  0.020  1.205
 CI9  CBN  CAZ   single    1.505  0.020  1.505
 CI9  CAZ  CBB   single    1.523  0.020  1.523
 CI9  CBB  CBW   single    1.533  0.020  1.533
 CI9  CBW  CBP   single    1.522  0.020  1.522
 CI9  CBW  NBI   single    1.435  0.020  1.435
 CI9  CBP  OAI   single    1.326  0.020  1.326
 CI9  CBP  OAC   double    1.203  0.020  1.203
 CI9  NBI  CBQ   single    1.358  0.020  1.358
 CI9  CBQ  OAD   double    1.226  0.020  1.226
 CI9  CBQ  N     single    1.359  0.020  1.359
 CI9  N    CA    single    1.440  0.020  1.440
 CI9  CA   C     single    1.523  0.020  1.523
 CI9  CA   CB    single    1.531  0.020  1.531
 CI9  C    O     double    1.318  0.020  1.318
 CI9  C    OXT   single    1.207  0.020  1.207
 CI9  CB   CAP   single    1.526  0.020  1.526
 CI9  CAP  CAQ   single    1.525  0.020  1.525
 CI9  CAQ  CBC   single    1.520  0.020  1.520
 CI9  CBC  NBX   single    1.450  0.020  1.450
 CI9  NBX  CAO   aromatic  1.344  0.020  1.344
 CI9  NBX  NBF   aromatic  1.319  0.020  1.319
 CI9  CAO  CBR   aromatic  1.372  0.020  1.372
 CI9  NBF  NBE   aromatic  1.291  0.020  1.291
 CI9  NBE  CBR   aromatic  1.349  0.020  1.349
 CI9  CBR  CBD   single    1.495  0.020  1.495
 CI9  CBD  OBM   single    1.402  0.020  1.402
 CI9  OBM  CAY   single    1.413  0.020  1.413
 CI9  CAY  CAX   single    1.508  0.020  1.508
 CI9  CAX  OBL   single    1.404  0.020  1.404
 CI9  OBL  CAW   single    1.402  0.020  1.402
 CI9  CAW  CAV   single    1.508  0.020  1.508
 CI9  CAV  OBK   single    1.409  0.020  1.409
 CI9  OBK  CAU   single    1.403  0.020  1.403
 CI9  CAU  CAT   single    1.521  0.020  1.521
 CI9  CAT  OBJ   single    1.401  0.020  1.401
 CI9  OBJ  CAS   single    1.401  0.020  1.401
 CI9  CAS  CAR   single    1.515  0.020  1.515
 CI9  CAR  NBG   single    1.459  0.020  1.459
 CI9  NBG  CBT   single    1.390  0.020  1.390
 CI9  CBT  CAM   aromatic  1.398  0.020  1.398
 CI9  CBT  CBU   aromatic  1.397  0.020  1.397
 CI9  CAM  CAL   aromatic  1.381  0.020  1.381
 CI9  CAL  CBS   aromatic  1.394  0.020  1.394
 CI9  CBS  NBY   single    1.421  0.020  1.421
 CI9  CBS  CAN   aromatic  1.386  0.020  1.386
 CI9  NBY  OAJ   single    1.385  0.020  1.385
 CI9  NBY  OAE   single    1.384  0.020  1.384
 CI9  CAN  CBU   aromatic  1.391  0.020  1.391
 CI9  CBU  NBZ   single    1.436  0.020  1.436
 CI9  NBZ  OAK   single    1.406  0.020  1.406
 CI9  NBZ  OAF   single    1.380  0.020  1.380
 CI9  OAA  HAA   single    0.850  0.020  0.980
 CI9  CAZ  HAZ1  single    0.970  0.020  1.090
 CI9  CAZ  HAZ2  single    0.970  0.020  1.090
 CI9  CBB  HBB1  single    0.970  0.020  1.090
 CI9  CBB  HBB2  single    0.970  0.020  1.090
 CI9  CBW  HBW   single    0.970  0.020  1.090
 CI9  NBI  HBI   single    0.860  0.020  1.020
 CI9  OAI  HAI   single    0.850  0.020  0.980
 CI9  N    H     single    0.860  0.020  1.020
 CI9  CA   HA    single    0.970  0.020  1.090
 CI9  CB   HB1C  single    0.970  0.020  1.090
 CI9  CB   HB2C  single    0.970  0.020  1.090
 CI9  OXT  HXT   single    0.850  0.020  0.980
 CI9  CAP  HAP1  single    0.970  0.020  1.090
 CI9  CAP  HAP2  single    0.970  0.020  1.090
 CI9  CAQ  HAQ1  single    0.970  0.020  1.090
 CI9  CAQ  HAQ2  single    0.970  0.020  1.090
 CI9  CBC  HBC1  single    0.970  0.020  1.090
 CI9  CBC  HBC2  single    0.970  0.020  1.090
 CI9  CAO  HAO   single    0.930  0.020  1.080
 CI9  CBD  HBD1  single    0.970  0.020  1.090
 CI9  CBD  HBD2  single    0.970  0.020  1.090
 CI9  CAY  HAY1  single    0.970  0.020  1.090
 CI9  CAY  HAY2  single    0.970  0.020  1.090
 CI9  CAX  HAX1  single    0.970  0.020  1.090
 CI9  CAX  HAX2  single    0.970  0.020  1.090
 CI9  CAW  HAW1  single    0.970  0.020  1.090
 CI9  CAW  HAW2  single    0.970  0.020  1.090
 CI9  CAV  HAV1  single    0.970  0.020  1.090
 CI9  CAV  HAV2  single    0.970  0.020  1.090
 CI9  CAU  HAU1  single    0.970  0.020  1.090
 CI9  CAU  HAU2  single    0.970  0.020  1.090
 CI9  CAT  HAT1  single    0.970  0.020  1.090
 CI9  CAT  HAT2  single    0.970  0.020  1.090
 CI9  CAS  HAS1  single    0.970  0.020  1.090
 CI9  CAS  HAS2  single    0.970  0.020  1.090
 CI9  CAR  HAR1  single    0.970  0.020  1.090
 CI9  CAR  HAR2  single    0.970  0.020  1.090
 CI9  NBG  HBG   single    0.890  0.020  1.040
 CI9  CAM  HAM   single    0.930  0.020  1.080
 CI9  CAL  HAL   single    0.930  0.020  1.080
 CI9  CAN  HAN   single    0.930  0.020  1.080
 CI9  OAE  HAE   single    0.850  0.020  0.980
 CI9  OAJ  HAJ   single    0.850  0.020  0.980
 CI9  OAK  HAK   single    0.850  0.020  0.980
 CI9  OAF  HAF   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 CI9  HAA   OAA  CBN   110.03  3.000
 CI9  CAZ   CBN  OAG   125.19  3.000
 CI9  CAZ   CBN  OAA   111.58  3.000
 CI9  OAG   CBN  OAA   123.24  3.000
 CI9  HAZ2  CAZ  HAZ1  105.40  3.000
 CI9  HAZ2  CAZ  CBB   112.24  3.000
 CI9  HAZ1  CAZ  CBB   111.49  3.000
 CI9  HAZ2  CAZ  CBN   107.38  3.000
 CI9  HAZ1  CAZ  CBN   107.59  3.000
 CI9  CBB   CAZ  CBN   112.35  3.000
 CI9  HBB2  CBB  HBB1  106.43  3.000
 CI9  HBB2  CBB  CBW   107.96  3.000
 CI9  HBB1  CBB  CBW   107.30  3.000
 CI9  HBB2  CBB  CAZ   109.75  3.000
 CI9  HBB1  CBB  CAZ   110.27  3.000
 CI9  CBW   CBB  CAZ   114.77  3.000
 CI9  HBW   CBW  NBI   109.38  3.000
 CI9  HBW   CBW  CBP   108.01  3.000
 CI9  NBI   CBW  CBP   110.91  3.000
 CI9  HBW   CBW  CBB   106.70  3.000
 CI9  NBI   CBW  CBB   111.17  3.000
 CI9  CBP   CBW  CBB   110.52  3.000
 CI9  OAC   CBP  OAI   123.97  3.000
 CI9  OAC   CBP  CBW   124.64  3.000
 CI9  OAI   CBP  CBW   111.35  3.000
 CI9  HAI   OAI  CBP   110.20  3.000
 CI9  HBI   NBI  CBQ   119.66  3.000
 CI9  HBI   NBI  CBW   119.15  3.000
 CI9  CBQ   NBI  CBW   119.74  3.000
 CI9  N     CBQ  OAD   122.14  3.000
 CI9  N     CBQ  NBI   115.82  3.000
 CI9  OAD   CBQ  NBI   122.04  3.000
 CI9  H     N    CA    117.36  3.000
 CI9  H     N    CBQ   118.85  3.000
 CI9  CA    N    CBQ   119.37  3.000
 CI9  HA    CA   CB    108.19  3.000
 CI9  HA    CA   C     108.58  3.000
 CI9  CB    CA   C     111.04  3.000
 CI9  HA    CA   N     109.53  3.000
 CI9  CB    CA   N     108.67  3.000
 CI9  C     CA   N     110.78  3.000
 CI9  O     C    OXT   124.50  3.000
 CI9  OXT   C    CA    123.48  3.000
 CI9  O     C    CA    112.01  3.000
 CI9  HXT   OXT  C      53.59  3.000
 CI9  HB2C  CB   HB1C  106.38  3.000
 CI9  HB2C  CB   CAP   109.30  3.000
 CI9  HB1C  CB   CAP   109.76  3.000
 CI9  HB2C  CB   CA    108.82  3.000
 CI9  HB1C  CB   CA    106.91  3.000
 CI9  CAP   CB   CA    115.29  3.000
 CI9  HAP2  CAP  HAP1  106.10  3.000
 CI9  HAP2  CAP  CAQ   109.37  3.000
 CI9  HAP1  CAP  CAQ   109.99  3.000
 CI9  HAP2  CAP  CB    111.00  3.000
 CI9  HAP1  CAP  CB    109.82  3.000
 CI9  CAQ   CAP  CB    110.48  3.000
 CI9  HAQ2  CAQ  HAQ1  106.36  3.000
 CI9  HAQ2  CAQ  CBC   109.26  3.000
 CI9  HAQ1  CAQ  CBC   109.55  3.000
 CI9  HAQ2  CAQ  CAP   110.02  3.000
 CI9  HAQ1  CAQ  CAP   109.60  3.000
 CI9  CBC   CAQ  CAP   111.90  3.000
 CI9  HBC2  CBC  HBC1  107.15  3.000
 CI9  HBC2  CBC  NBX   107.31  3.000
 CI9  HBC1  CBC  NBX   108.24  3.000
 CI9  HBC2  CBC  CAQ   111.28  3.000
 CI9  HBC1  CBC  CAQ   110.84  3.000
 CI9  NBX   CBC  CAQ   111.81  3.000
 CI9  NBF   NBX  CAO   111.10  3.000
 CI9  NBF   NBX  CBC   121.06  3.000
 CI9  CAO   NBX  CBC   127.72  3.000
 CI9  HAO   CAO  CBR   132.70  3.000
 CI9  HAO   CAO  NBX   123.35  3.000
 CI9  CBR   CAO  NBX   103.93  3.000
 CI9  NBE   NBF  NBX   107.90  3.000
 CI9  CBR   NBE  NBF   109.16  3.000
 CI9  CBD   CBR  NBE   123.62  3.000
 CI9  CBD   CBR  CAO   128.46  3.000
 CI9  NBE   CBR  CAO   107.91  3.000
 CI9  HBD2  CBD  HBD1  106.51  3.000
 CI9  HBD2  CBD  OBM   112.44  3.000
 CI9  HBD1  CBD  OBM   106.54  3.000
 CI9  HBD2  CBD  CBR   109.75  3.000
 CI9  HBD1  CBD  CBR   110.08  3.000
 CI9  OBM   CBD  CBR   111.35  3.000
 CI9  CAY   OBM  CBD   114.40  3.000
 CI9  HAY2  CAY  HAY1  107.16  3.000
 CI9  HAY2  CAY  CAX   109.24  3.000
 CI9  HAY1  CAY  CAX   109.10  3.000
 CI9  HAY2  CAY  OBM   111.54  3.000
 CI9  HAY1  CAY  OBM   110.51  3.000
 CI9  CAX   CAY  OBM   109.23  3.000
 CI9  HAX2  CAX  HAX1  106.78  3.000
 CI9  HAX2  CAX  OBL   111.25  3.000
 CI9  HAX1  CAX  OBL   111.31  3.000
 CI9  HAX2  CAX  CAY   108.70  3.000
 CI9  HAX1  CAX  CAY   109.81  3.000
 CI9  OBL   CAX  CAY   108.94  3.000
 CI9  CAW   OBL  CAX   113.96  3.000
 CI9  HAW2  CAW  HAW1  106.85  3.000
 CI9  HAW2  CAW  CAV   107.80  3.000
 CI9  HAW1  CAW  CAV   110.24  3.000
 CI9  HAW2  CAW  OBL   111.67  3.000
 CI9  HAW1  CAW  OBL   111.00  3.000
 CI9  CAV   CAW  OBL   109.22  3.000
 CI9  HAV2  CAV  HAV1  106.93  3.000
 CI9  HAV2  CAV  OBK   110.65  3.000
 CI9  HAV1  CAV  OBK   111.88  3.000
 CI9  HAV2  CAV  CAW   109.62  3.000
 CI9  HAV1  CAV  CAW   108.12  3.000
 CI9  OBK   CAV  CAW   109.57  3.000
 CI9  CAU   OBK  CAV   114.63  3.000
 CI9  HAU2  CAU  HAU1  107.38  3.000
 CI9  HAU2  CAU  CAT   108.84  3.000
 CI9  HAU1  CAU  CAT   108.53  3.000
 CI9  HAU2  CAU  OBK   106.92  3.000
 CI9  HAU1  CAU  OBK   110.95  3.000
 CI9  CAT   CAU  OBK   114.00  3.000
 CI9  HAT2  CAT  HAT1  107.09  3.000
 CI9  HAT2  CAT  OBJ   111.16  3.000
 CI9  HAT1  CAT  OBJ   111.61  3.000
 CI9  HAT2  CAT  CAU   111.29  3.000
 CI9  HAT1  CAT  CAU   109.91  3.000
 CI9  OBJ   CAT  CAU   105.83  3.000
 CI9  CAS   OBJ  CAT   114.59  3.000
 CI9  HAS2  CAS  HAS1  106.68  3.000
 CI9  HAS2  CAS  CAR   109.35  3.000
 CI9  HAS1  CAS  CAR   109.86  3.000
 CI9  HAS2  CAS  OBJ   111.81  3.000
 CI9  HAS1  CAS  OBJ   110.59  3.000
 CI9  CAR   CAS  OBJ   108.54  3.000
 CI9  HAR2  CAR  HAR1  106.90  3.000
 CI9  HAR2  CAR  NBG   109.61  3.000
 CI9  HAR1  CAR  NBG   110.35  3.000
 CI9  HAR2  CAR  CAS   109.30  3.000
 CI9  HAR1  CAR  CAS   108.24  3.000
 CI9  NBG   CAR  CAS   112.28  3.000
 CI9  HBG   NBG  CBT   110.88  3.000
 CI9  HBG   NBG  CAR   111.05  3.000
 CI9  CBT   NBG  CAR   119.78  3.000
 CI9  CBU   CBT  CAM   116.58  3.000
 CI9  CBU   CBT  NBG   121.95  3.000
 CI9  CAM   CBT  NBG   121.34  3.000
 CI9  HAM   CAM  CAL   118.86  3.000
 CI9  HAM   CAM  CBT   118.99  3.000
 CI9  CAL   CAM  CBT   122.15  3.000
 CI9  HAL   CAL  CBS   120.60  3.000
 CI9  HAL   CAL  CAM   118.96  3.000
 CI9  CBS   CAL  CAM   120.43  3.000
 CI9  CAN   CBS  NBY   120.78  3.000
 CI9  CAN   CBS  CAL   118.49  3.000
 CI9  NBY   CBS  CAL   120.47  3.000
 CI9  OAE   NBY  OAJ   108.11  3.000
 CI9  OAE   NBY  CBS   109.78  3.000
 CI9  OAJ   NBY  CBS   109.55  3.000
 CI9  HAJ   OAJ  NBY   104.65  3.000
 CI9  HAE   OAE  NBY   104.46  3.000
 CI9  HAN   CAN  CBU   119.75  3.000
 CI9  HAN   CAN  CBS   119.69  3.000
 CI9  CBU   CAN  CBS   120.55  3.000
 CI9  NBZ   CBU  CAN   120.67  3.000
 CI9  NBZ   CBU  CBT   117.48  3.000
 CI9  CAN   CBU  CBT   121.76  3.000
 CI9  OAF   NBZ  OAK   108.12  3.000
 CI9  OAF   NBZ  CBU   110.15  3.000
 CI9  OAK   NBZ  CBU   108.00  3.000
 CI9  HAK   OAK  NBZ   104.48  3.000
 CI9  HAF   OAF  NBZ   109.13  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
 CI9  CONST_01  NBE  CBR  CAO  NBX     0.00   0.0  0
 CI9  CONST_02  CBR  NBE  NBF  NBX     0.00   0.0  0
 CI9  CONST_03  NBE  NBF  NBX  CAO     0.00   0.0  0
 CI9  CONST_04  NBF  NBE  CBR  CAO     0.00   0.0  0
 CI9  CONST_05  CBR  CAO  NBX  NBF     0.00   0.0  0
 CI9  CONST_06  CBS  CAL  CAM  CBT     0.00   0.0  0
 CI9  CONST_07  CBS  CAN  CBU  CBT     0.00   0.0  0
 CI9  CONST_08  CAN  CBU  CBT  CAM     0.00   0.0  0
 CI9  CONST_09  CAN  CBS  CAL  CAM     0.00   0.0  0
 CI9  CONST_10  CBU  CBT  CAM  CAL     0.00   0.0  0
 CI9  CONST_11  CBU  CAN  CBS  CAL     0.00   0.0  0
 CI9  CONST_12  CBR  CAO  NBX  CBC   180.00   0.0  0
 CI9  CONST_13  NBE  NBF  NBX  CBC   180.00   0.0  0
 CI9  CONST_14  CBD  CBR  CAO  NBX   180.00   0.0  0
 CI9  CONST_15  CBD  CBR  NBE  NBF   180.00   0.0  0
 CI9  CONST_16  CAL  CAM  CBT  NBG   180.00   0.0  0
 CI9  CONST_17  CAN  CBU  CBT  NBG   180.00   0.0  0
 CI9  CONST_18  NBZ  CBU  CBT  CAM   180.00   0.0  0
 CI9  CONST_19  NBY  CBS  CAL  CAM   180.00   0.0  0
 CI9  CONST_20  NBZ  CBU  CAN  CBS   180.00   0.0  0
 CI9  CONST_21  CBU  CAN  CBS  NBY   180.00   0.0  0
 CI9  CONST_22  HAO  CAO  NBX  NBF   180.00   0.0  0
 CI9  CONST_23  HAL  CAL  CAM  CBT   180.00   0.0  0
 CI9  CONST_24  HAN  CAN  CBU  CBT   180.00   0.0  0
 CI9  CONST_25  HAM  CAM  CAL  CBS   180.00   0.0  0
 CI9  CONST_36  HBG  NBG  CBT  CAM     0.00   0.0  0
 CI9  CONST_41  OAD  CBQ  NBI  CBW     0.00   0.0  0
 CI9  CONST_42  CA   N    CBQ  OAD     0.00   0.0  0
 CI9  CONST_43  N    CBQ  NBI  CBW   180.00   0.0  0
 CI9  CONST_44  CA   N    CBQ  NBI   180.00   0.0  0
 CI9  CONST_45  HBI  NBI  CBQ  OAD   180.00   0.0  0
 CI9  CONST_47  HAA  OAA  CBN  OAG     0.00   0.0  0
 CI9  CONST_48  HAI  OAI  CBP  CBW   180.00   0.0  0
 CI9  CONST_49  HXT  OXT  C    CA    180.00   0.0  0
 CI9  Var_01    CAO  NBX  CBC  CAQ    70.12  30.0  2
 CI9  Var_02    OBM  CBD  CBR  CAO   -22.60  30.0  2
 CI9  Var_03    NBX  CBC  CAQ  CAP  -179.75  30.0  3
 CI9  Var_04    CBT  NBG  CAR  CAS   -99.48  30.0  3
 CI9  Var_05    CBB  CAZ  CBN  OAA  -178.75  30.0  3
 CI9  Var_06    CBW  CBB  CAZ  CBN  -177.20  30.0  3
 CI9  Var_07    CAQ  CAP  CB   CA    161.00  30.0  3
 CI9  Var_08    CBC  CAQ  CAP  CB    170.83  30.0  3
 CI9  Var_09    CAX  CAY  OBM  CBD   154.90  30.0  3
 CI9  Var_10    OBL  CAX  CAY  OBM   -70.29  30.0  3
 CI9  Var_11    CAV  CAW  OBL  CAX   178.97  30.0  3
 CI9  Var_12    OBK  CAV  CAW  OBL    62.89  30.0  3
 CI9  Var_13    CAT  CAU  OBK  CAV   -75.72  30.0  3
 CI9  Var_14    OBJ  CAT  CAU  OBK   179.57  30.0  3
 CI9  Var_15    CAR  CAS  OBJ  CAT  -171.87  30.0  3
 CI9  Var_16    NBG  CAR  CAS  OBJ    59.57  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
 CI9  chir_01  CBW  CBB  CBP  NBI  negativ
 CI9  chir_02  CA   N    C    CB   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
 CI9  plan-1  CBC  0.020
 CI9  plan-1  NBX  0.020
 CI9  plan-1  CAO  0.020
 CI9  plan-1  NBF  0.020
 CI9  plan-1  NBE  0.020
 CI9  plan-1  CBR  0.020
 CI9  plan-1  CBD  0.020
 CI9  plan-1  HAO  0.020
 CI9  plan-2  OAA  0.020
 CI9  plan-2  CBN  0.020
 CI9  plan-2  OAG  0.020
 CI9  plan-2  CAZ  0.020
 CI9  plan-2  HAA  0.020
 CI9  plan-3  CBW  0.020
 CI9  plan-3  CBP  0.020
 CI9  plan-3  OAI  0.020
 CI9  plan-3  OAC  0.020
 CI9  plan-3  HAI  0.020
 CI9  plan-4  CA   0.020
 CI9  plan-4  C    0.020
 CI9  plan-4  OXT  0.020
 CI9  plan-4  O    0.020
 CI9  plan-4  HXT  0.020
 CI9  plan-5  NBG  0.020
 CI9  plan-5  CBT  0.020
 CI9  plan-5  CAM  0.020
 CI9  plan-5  CAL  0.020
 CI9  plan-5  CBS  0.020
 CI9  plan-5  NBY  0.020
 CI9  plan-5  CAN  0.020
 CI9  plan-5  CBU  0.020
 CI9  plan-5  NBZ  0.020
 CI9  plan-5  HAM  0.020
 CI9  plan-5  HAL  0.020
 CI9  plan-5  HAN  0.020
 CI9  plan-6  CBW  0.020
 CI9  plan-6  NBI  0.020
 CI9  plan-6  CBQ  0.020
 CI9  plan-6  OAD  0.020
 CI9  plan-6  N    0.020
 CI9  plan-6  CA   0.020
 CI9  plan-6  HBI  0.020
 CI9  plan-6  H    0.020
 CI9  plan-7  CAR  0.020
 CI9  plan-7  NBG  0.020
 CI9  plan-7  CBT  0.020
 CI9  plan-7  HBG  0.020
 CI9  plan-8  CBS  0.020
 CI9  plan-8  NBY  0.020
 CI9  plan-8  OAJ  0.020
 CI9  plan-8  OAE  0.020
 CI9  plan-9  CBU  0.020
 CI9  plan-9  NBZ  0.020
 CI9  plan-9  OAK  0.020
 CI9  plan-9  OAF  0.020

