# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 16:20:14 2020
#   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  95  52  .  2021-08-07  2021-08-07  
;
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  OC    -1  -0.635   15.7635  -1.5829   1.9288
 CI9  CBN   C  C      0   0.410   14.7682  -2.3241   1.7793
 CI9  OAG   O  O      0  -0.610   14.5073  -3.3457   2.4454
 CI9  CAZ   C  CH2    0  -0.575   13.7869  -1.9142   0.6677
 CI9  CBB   C  CH2    0  -0.444   12.6188  -2.8596   0.4370
 CI9  CBW   C  CH1    0  -0.181   11.7142  -2.4462  -0.7254
 CI9  CBP   C  C      0   0.402   10.6612  -3.5483  -0.9988
 CI9  OAI   O  OC    -1  -0.624   11.1079  -4.6011  -1.5008
 CI9  OAC   O  O      0  -0.603    9.4819  -3.3155  -0.6776
 CI9  NBI   N  NH1    0  -0.668   11.1283  -1.1541  -0.4465
 CI9  CBQ   C  C      0   0.736   10.3903  -0.5223  -1.4010
 CI9  OAD   O  O      0  -0.565   10.4754  -0.8046  -2.5933
 CI9  N     N  NH1    0  -0.665    9.5522   0.4459  -0.9344
 CI9  CA    C  CH1    0  -0.197    9.0272   1.4539  -1.8256
 CI9  C     C  C      0   0.405   10.0894   2.4828  -2.2912
 CI9  OXT   O  OC    -1  -0.598   11.2160   2.4304  -1.7679
 CI9  O     O  O      0  -0.621    9.7013   3.2892  -3.1620
 CI9  CB    C  CH2    0  -0.445    7.8443   2.1539  -1.1584
 CI9  CAP   C  CH2    0  -0.418    6.6609   1.2331  -0.8933
 CI9  CAQ   C  CH2    0  -0.434    5.5078   1.9560  -0.2105
 CI9  CBC   C  CH2    0  -0.291    4.3181   1.0316  -0.0009
 CI9  NBX   N  NR5    0  -0.247    3.1925   1.7178   0.6063
 CI9  CAO   C  CR15   0  -0.079    2.2016   2.3822  -0.0068
 CI9  NBF   N  N      0  -0.111    3.0919   1.8243   1.9182
 CI9  NBE   N  N      0  -0.320    2.0457   2.5327   2.1798
 CI9  CBR   C  CR5    0   0.128    1.4614   2.9070   1.0233
 CI9  CBD   C  CH2    0  -0.204    0.2269   3.7335   0.9614
 CI9  OBM   O  O2     0  -0.486   -0.7242   3.0614   0.1729
 CI9  CAY   C  CH2    0  -0.175   -1.8895   3.8218  -0.0368
 CI9  CAX   C  CH2    0  -0.168   -2.8457   3.0427  -0.9015
 CI9  OBL   O  O2     0  -0.485   -3.2998   1.9123  -0.2030
 CI9  CAW   C  CH2    0  -0.170   -4.1313   1.0885  -0.9798
 CI9  CAV   C  CH2    0  -0.169   -4.5921  -0.0861  -0.1564
 CI9  OBK   O  O2     0  -0.486   -5.4496   0.3598   0.8631
 CI9  CAU   C  CH2    0  -0.167   -5.8509  -0.6713   1.7280
 CI9  CAT   C  CH2    0  -0.169   -6.8108  -0.1310   2.7560
 CI9  OBJ   O  O2     0  -0.490   -8.0045   0.2610   2.1258
 CI9  CAS   C  CH2    0  -0.159   -9.0128   0.6521   3.0255
 CI9  CAR   C  CH2    0  -0.319  -10.3037   0.8312   2.2572
 CI9  NBG   N  NH1    0  -0.676  -10.6712  -0.4126   1.6211
 CI9  CBT   C  CR6    0   0.333  -11.8060  -0.5058   0.8504
 CI9  CAM   C  CR16   0  -0.351  -12.8392   0.4296   0.8995
 CI9  CAL   C  CR16   0  -0.309  -13.9825   0.2928   0.1242
 CI9  CBS   C  CR6    0   0.240  -14.1207  -0.7817  -0.7438
 CI9  NBY   N  NT     0  -0.027  -15.3223  -0.9777  -1.4900
 CI9  OAJ   O  OH1    0  -0.554  -15.9976   0.2024  -1.7031
 CI9  OAE   O  OH1    0  -0.558  -15.0091  -1.5463  -2.7164
 CI9  CAN   C  CR16   0  -0.353  -13.1022  -1.7314  -0.8045
 CI9  CBU   C  CR6    0   0.232  -11.9700  -1.5974  -0.0251
 CI9  NBZ   N  NT     0  -0.066  -10.8935  -2.5377  -0.0491
 CI9  OAK   O  OH1    0  -0.570  -11.1075  -3.4145   1.0211
 CI9  OAF   O  OH1    0  -0.551  -10.9375  -3.2797  -1.2142
 CI9  HAZ1  H  HCH2   0   0.223   13.4193  -0.9080   0.8950
 CI9  HAZ2  H  HCH2   0   0.214   14.3521  -1.8027  -0.2651
 CI9  HBB1  H  HCH2   0   0.222   12.9943  -3.8613   0.2258
 CI9  HBB2  H  HCH2   0   0.206   12.0189  -2.9450   1.3497
 CI9  HBW   H  HCH1   0   0.216   12.3419  -2.3514  -1.6167
 CI9  HBI   H  HNH1   0   0.365   10.8208  -1.0276   0.5061
 CI9  H     H  HNH1   0   0.366    9.7351   0.7724   0.0030
 CI9  HA    H  HCH1   0   0.228    8.6536   0.9470  -2.7196
 CI9  HB1C  H  HCH2   0   0.215    8.1739   2.6136  -0.2184
 CI9  HB2C  H  HCH2   0   0.231    7.5259   2.9755  -1.8023
 CI9  HAP1  H  HCH2   0   0.218    6.3161   0.8126  -1.8443
 CI9  HAP2  H  HCH2   0   0.226    6.9774   0.3840  -0.2815
 CI9  HAQ1  H  HCH2   0   0.235    5.8339   2.3508   0.7557
 CI9  HAQ2  H  HCH2   0   0.234    5.1957   2.8131  -0.8145
 CI9  HBC1  H  HCH2   0   0.268    3.9754   0.6204  -0.9502
 CI9  HBC2  H  HCH2   0   0.274    4.5801   0.1943   0.6453
 CI9  HAO   H  HCR5   0   0.307    2.0987   2.4266  -1.0777
 CI9  HBD1  H  HCH2   0   0.225   -0.1432   3.9097   1.9800
 CI9  HBD2  H  HCH2   0   0.220    0.4524   4.7197   0.5318
 CI9  HAY1  H  HCH2   0   0.209   -2.3692   4.0820   0.9174
 CI9  HAY2  H  HCH2   0   0.211   -1.6556   4.7681  -0.5436
 CI9  HAX1  H  HCH2   0   0.208   -3.6818   3.7015  -1.1750
 CI9  HAX2  H  HCH2   0   0.205   -2.3482   2.7556  -1.8395
 CI9  HAW1  H  HCH2   0   0.205   -5.0022   1.6447  -1.3561
 CI9  HAW2  H  HCH2   0   0.208   -3.5953   0.7060  -1.8593
 CI9  HAV1  H  HCH2   0   0.208   -5.1047  -0.7945  -0.8223
 CI9  HAV2  H  HCH2   0   0.205   -3.7221  -0.6143   0.2601
 CI9  HAU1  H  HCH2   0   0.204   -6.3272  -1.4922   1.1723
 CI9  HAU2  H  HCH2   0   0.209   -4.9883  -1.1025   2.2551
 CI9  HAT1  H  HCH2   0   0.210   -6.9989  -0.9203   3.4963
 CI9  HAT2  H  HCH2   0   0.208   -6.3535   0.7106   3.2951
 CI9  HAS1  H  HCH2   0   0.208   -9.1521  -0.1090   3.8059
 CI9  HAS2  H  HCH2   0   0.220   -8.7571   1.5937   3.5286
 CI9  HAR1  H  HCH2   0   0.242  -11.0726   1.1279   2.9740
 CI9  HAR2  H  HCH2   0   0.225  -10.2031   1.6559   1.5376
 CI9  HBG   H  HNH1   0   0.366   -9.8829  -0.9038   1.2235
 CI9  HAM   H  HCR6   0   0.270  -12.7641   1.2919   1.5481
 CI9  HAL   H  HCR6   0   0.268  -14.7546   1.0432   0.2163
 CI9  HAN   H  HCR6   0   0.269  -13.1887  -2.5740  -1.4735
 CI9  HAE   H  HOH1   0   0.472  -15.6917  -2.2138  -2.8555
 CI9  HAJ   H  HOH1   0   0.446  -15.3979   0.8253  -2.1514
 CI9  HAK   H  HOH1   0   0.466  -10.2309  -3.5518   1.4006
 CI9  HAF   H  HOH1   0   0.474  -10.0219  -3.3057  -1.5152

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   deloc     1.250  0.020  1.250
 CI9  CBN  OAG   deloc     1.247  0.020  1.247
 CI9  CBN  CAZ   single    1.538  0.020  1.538
 CI9  CAZ  CBB   single    1.520  0.020  1.520
 CI9  CBB  CBW   single    1.530  0.020  1.530
 CI9  CBW  CBP   single    1.549  0.020  1.549
 CI9  CBW  NBI   single    1.446  0.020  1.446
 CI9  CBP  OAI   deloc     1.249  0.020  1.249
 CI9  CBP  OAC   deloc     1.244  0.020  1.244
 CI9  NBI  CBQ   single    1.362  0.020  1.362
 CI9  CBQ  OAD   double    1.228  0.020  1.228
 CI9  CBQ  N     single    1.363  0.020  1.363
 CI9  N    CA    single    1.444  0.020  1.444
 CI9  CA   C     single    1.550  0.020  1.550
 CI9  CA   CB    single    1.528  0.020  1.528
 CI9  C    O     deloc     1.249  0.020  1.249
 CI9  C    OXT   deloc     1.243  0.020  1.243
 CI9  CB   CAP   single    1.523  0.020  1.523
 CI9  CAP  CAQ   single    1.523  0.020  1.523
 CI9  CAQ  CBC   single    1.521  0.020  1.521
 CI9  CBC  NBX   single    1.451  0.020  1.451
 CI9  NBX  CAO   aromatic  1.341  0.020  1.341
 CI9  NBX  NBF   aromatic  1.320  0.020  1.320
 CI9  CAO  CBR   aromatic  1.373  0.020  1.373
 CI9  NBF  NBE   aromatic  1.290  0.020  1.290
 CI9  NBE  CBR   aromatic  1.349  0.020  1.349
 CI9  CBR  CBD   single    1.487  0.020  1.487
 CI9  CBD  OBM   single    1.406  0.020  1.406
 CI9  OBM  CAY   single    1.407  0.020  1.407
 CI9  CAY  CAX   single    1.506  0.020  1.506
 CI9  CAX  OBL   single    1.404  0.020  1.404
 CI9  OBL  CAW   single    1.405  0.020  1.405
 CI9  CAW  CAV   single    1.507  0.020  1.507
 CI9  CAV  OBK   single    1.405  0.020  1.405
 CI9  OBK  CAU   single    1.404  0.020  1.404
 CI9  CAU  CAT   single    1.507  0.020  1.507
 CI9  CAT  OBJ   single    1.406  0.020  1.406
 CI9  OBJ  CAS   single    1.407  0.020  1.407
 CI9  CAS  CAR   single    1.513  0.020  1.513
 CI9  CAR  NBG   single    1.444  0.020  1.444
 CI9  NBG  CBT   single    1.375  0.020  1.375
 CI9  CBT  CAM   aromatic  1.395  0.020  1.395
 CI9  CBT  CBU   aromatic  1.409  0.020  1.409
 CI9  CAM  CAL   aromatic  1.388  0.020  1.388
 CI9  CAL  CBS   aromatic  1.388  0.020  1.388
 CI9  CBS  NBY   single    1.428  0.020  1.428
 CI9  CBS  CAN   aromatic  1.394  0.020  1.394
 CI9  NBY  OAJ   single    1.376  0.020  1.376
 CI9  NBY  OAE   single    1.388  0.020  1.388
 CI9  CAN  CBU   aromatic  1.381  0.020  1.381
 CI9  CBU  NBZ   single    1.430  0.020  1.430
 CI9  NBZ  OAK   single    1.400  0.020  1.400
 CI9  NBZ  OAF   single    1.382  0.020  1.382
 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    0.890  0.020  1.040
 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  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  CAZ   CBN  OAG   118.09  3.000
 CI9  CAZ   CBN  OAA   115.87  3.000
 CI9  OAG   CBN  OAA   126.04  3.000
 CI9  HAZ2  CAZ  HAZ1  104.84  3.000
 CI9  HAZ2  CAZ  CBB   109.28  3.000
 CI9  HAZ1  CAZ  CBB   110.18  3.000
 CI9  HAZ2  CAZ  CBN   108.24  3.000
 CI9  HAZ1  CAZ  CBN   108.00  3.000
 CI9  CBB   CAZ  CBN   115.72  3.000
 CI9  HBB2  CBB  HBB1  106.16  3.000
 CI9  HBB2  CBB  CBW   109.29  3.000
 CI9  HBB1  CBB  CBW   107.74  3.000
 CI9  HBB2  CBB  CAZ   110.05  3.000
 CI9  HBB1  CBB  CAZ   109.64  3.000
 CI9  CBW   CBB  CAZ   113.68  3.000
 CI9  HBW   CBW  NBI   108.19  3.000
 CI9  HBW   CBW  CBP   107.93  3.000
 CI9  NBI   CBW  CBP   113.23  3.000
 CI9  HBW   CBW  CBB   107.64  3.000
 CI9  NBI   CBW  CBB   109.54  3.000
 CI9  CBP   CBW  CBB   110.12  3.000
 CI9  OAC   CBP  OAI   126.90  3.000
 CI9  OAC   CBP  CBW   117.76  3.000
 CI9  OAI   CBP  CBW   115.32  3.000
 CI9  HBI   NBI  CBQ   116.00  3.000
 CI9  HBI   NBI  CBW   114.68  3.000
 CI9  CBQ   NBI  CBW   119.93  3.000
 CI9  N     CBQ  OAD   122.56  3.000
 CI9  N     CBQ  NBI   115.01  3.000
 CI9  OAD   CBQ  NBI   122.42  3.000
 CI9  H     N    CA    114.41  3.000
 CI9  H     N    CBQ   115.87  3.000
 CI9  CA    N    CBQ   120.53  3.000
 CI9  HA    CA   CB    107.75  3.000
 CI9  HA    CA   C     107.23  3.000
 CI9  CB    CA   C     110.94  3.000
 CI9  HA    CA   N     107.77  3.000
 CI9  CB    CA   N     109.37  3.000
 CI9  C     CA   N     113.54  3.000
 CI9  O     C    OXT   127.04  3.000
 CI9  OXT   C    CA    117.80  3.000
 CI9  O     C    CA    115.16  3.000
 CI9  HB2C  CB   HB1C  106.12  3.000
 CI9  HB2C  CB   CAP   109.34  3.000
 CI9  HB1C  CB   CAP   109.74  3.000
 CI9  HB2C  CB   CA    108.25  3.000
 CI9  HB1C  CB   CA    109.48  3.000
 CI9  CAP   CB   CA    113.62  3.000
 CI9  HAP2  CAP  HAP1  106.18  3.000
 CI9  HAP2  CAP  CAQ   109.70  3.000
 CI9  HAP1  CAP  CAQ   109.46  3.000
 CI9  HAP2  CAP  CB    110.00  3.000
 CI9  HAP1  CAP  CB    109.00  3.000
 CI9  CAQ   CAP  CB    112.31  3.000
 CI9  HAQ2  CAQ  HAQ1  106.86  3.000
 CI9  HAQ2  CAQ  CBC   109.21  3.000
 CI9  HAQ1  CAQ  CBC   109.32  3.000
 CI9  HAQ2  CAQ  CAP   109.91  3.000
 CI9  HAQ1  CAQ  CAP   109.99  3.000
 CI9  CBC   CAQ  CAP   111.44  3.000
 CI9  HBC2  CBC  HBC1  107.59  3.000
 CI9  HBC2  CBC  NBX   107.56  3.000
 CI9  HBC1  CBC  NBX   107.40  3.000
 CI9  HBC2  CBC  CAQ   111.14  3.000
 CI9  HBC1  CBC  CAQ   110.80  3.000
 CI9  NBX   CBC  CAQ   112.14  3.000
 CI9  NBF   NBX  CAO   110.98  3.000
 CI9  NBF   NBX  CBC   120.86  3.000
 CI9  CAO   NBX  CBC   128.02  3.000
 CI9  HAO   CAO  CBR   132.76  3.000
 CI9  HAO   CAO  NBX   123.07  3.000
 CI9  CBR   CAO  NBX   104.17  3.000
 CI9  NBE   NBF  NBX   107.91  3.000
 CI9  CBR   NBE  NBF   109.26  3.000
 CI9  CBD   CBR  NBE   123.34  3.000
 CI9  CBD   CBR  CAO   128.97  3.000
 CI9  NBE   CBR  CAO   107.68  3.000
 CI9  HBD2  CBD  HBD1  106.72  3.000
 CI9  HBD2  CBD  OBM   110.39  3.000
 CI9  HBD1  CBD  OBM   111.64  3.000
 CI9  HBD2  CBD  CBR   110.16  3.000
 CI9  HBD1  CBD  CBR   109.30  3.000
 CI9  OBM   CBD  CBR   108.61  3.000
 CI9  CAY   OBM  CBD   112.66  3.000
 CI9  HAY2  CAY  HAY1  106.83  3.000
 CI9  HAY2  CAY  CAX   108.41  3.000
 CI9  HAY1  CAY  CAX   110.11  3.000
 CI9  HAY2  CAY  OBM   110.97  3.000
 CI9  HAY1  CAY  OBM   111.10  3.000
 CI9  CAX   CAY  OBM   109.37  3.000
 CI9  HAX2  CAX  HAX1  106.76  3.000
 CI9  HAX2  CAX  OBL   111.13  3.000
 CI9  HAX1  CAX  OBL   111.12  3.000
 CI9  HAX2  CAX  CAY   109.72  3.000
 CI9  HAX1  CAX  CAY   108.41  3.000
 CI9  OBL   CAX  CAY   109.63  3.000
 CI9  CAW   OBL  CAX   112.85  3.000
 CI9  HAW2  CAW  HAW1  106.77  3.000
 CI9  HAW2  CAW  CAV   108.38  3.000
 CI9  HAW1  CAW  CAV   109.82  3.000
 CI9  HAW2  CAW  OBL   110.98  3.000
 CI9  HAW1  CAW  OBL   111.18  3.000
 CI9  CAV   CAW  OBL   109.63  3.000
 CI9  HAV2  CAV  HAV1  106.79  3.000
 CI9  HAV2  CAV  OBK   111.14  3.000
 CI9  HAV1  CAV  OBK   111.08  3.000
 CI9  HAV2  CAV  CAW   109.84  3.000
 CI9  HAV1  CAV  CAW   108.30  3.000
 CI9  OBK   CAV  CAW   109.62  3.000
 CI9  CAU   OBK  CAV   112.85  3.000
 CI9  HAU2  CAU  HAU1  106.82  3.000
 CI9  HAU2  CAU  CAT   108.27  3.000
 CI9  HAU1  CAU  CAT   109.66  3.000
 CI9  HAU2  CAU  OBK   111.05  3.000
 CI9  HAU1  CAU  OBK   111.14  3.000
 CI9  CAT   CAU  OBK   109.81  3.000
 CI9  HAT2  CAT  HAT1  106.91  3.000
 CI9  HAT2  CAT  OBJ   111.08  3.000
 CI9  HAT1  CAT  OBJ   110.93  3.000
 CI9  HAT2  CAT  CAU   110.13  3.000
 CI9  HAT1  CAT  CAU   108.14  3.000
 CI9  OBJ   CAT  CAU   109.58  3.000
 CI9  CAS   OBJ  CAT   113.55  3.000
 CI9  HAS2  CAS  HAS1  107.35  3.000
 CI9  HAS2  CAS  CAR   109.27  3.000
 CI9  HAS1  CAS  CAR   109.54  3.000
 CI9  HAS2  CAS  OBJ   111.38  3.000
 CI9  HAS1  CAS  OBJ   110.64  3.000
 CI9  CAR   CAS  OBJ   108.64  3.000
 CI9  HAR2  CAR  HAR1  106.87  3.000
 CI9  HAR2  CAR  NBG   112.40  3.000
 CI9  HAR1  CAR  NBG   110.11  3.000
 CI9  HAR2  CAR  CAS   110.07  3.000
 CI9  HAR1  CAR  CAS   107.43  3.000
 CI9  NBG   CAR  CAS   109.81  3.000
 CI9  HBG   NBG  CBT   112.98  3.000
 CI9  HBG   NBG  CAR   113.17  3.000
 CI9  CBT   NBG  CAR   121.01  3.000
 CI9  CBU   CBT  CAM   117.08  3.000
 CI9  CBU   CBT  NBG   119.80  3.000
 CI9  CAM   CBT  NBG   123.11  3.000
 CI9  HAM   CAM  CAL   118.08  3.000
 CI9  HAM   CAM  CBT   120.29  3.000
 CI9  CAL   CAM  CBT   121.63  3.000
 CI9  HAL   CAL  CBS   121.31  3.000
 CI9  HAL   CAL  CAM   118.19  3.000
 CI9  CBS   CAL  CAM   120.50  3.000
 CI9  CAN   CBS  NBY   119.90  3.000
 CI9  CAN   CBS  CAL   118.81  3.000
 CI9  NBY   CBS  CAL   121.11  3.000
 CI9  OAE   NBY  OAJ   108.98  3.000
 CI9  OAE   NBY  CBS   109.16  3.000
 CI9  OAJ   NBY  CBS   112.10  3.000
 CI9  HAJ   OAJ  NBY   108.51  3.000
 CI9  HAE   OAE  NBY   104.55  3.000
 CI9  HAN   CAN  CBU   119.42  3.000
 CI9  HAN   CAN  CBS   120.03  3.000
 CI9  CBU   CAN  CBS   120.55  3.000
 CI9  NBZ   CBU  CAN   122.96  3.000
 CI9  NBZ   CBU  CBT   115.62  3.000
 CI9  CAN   CBU  CBT   121.42  3.000
 CI9  OAF   NBZ  OAK   107.66  3.000
 CI9  OAF   NBZ  CBU   110.08  3.000
 CI9  OAK   NBZ  CBU   106.50  3.000
 CI9  HAK   OAK  NBZ   104.53  3.000
 CI9  HAF   OAF  NBZ   104.32  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  Var_01    CAO  NBX  CBC  CAQ    88.56  30.0  2
 CI9  Var_02    OBM  CBD  CBR  CAO    53.38  30.0  2
 CI9  Var_03    NBX  CBC  CAQ  CAP  -177.96  30.0  3
 CI9  Var_04    CBT  NBG  CAR  CAS  -179.43  30.0  3
 CI9  Var_05    CBB  CAZ  CBN  OAA   176.73  30.0  3
 CI9  Var_06    CBW  CBB  CAZ  CBN  -176.98  30.0  3
 CI9  Var_07    CAQ  CAP  CB   CA    179.18  30.0  3
 CI9  Var_08    CBC  CAQ  CAP  CB    177.93  30.0  3
 CI9  Var_09    CAX  CAY  OBM  CBD   179.25  30.0  3
 CI9  Var_10    OBL  CAX  CAY  OBM    66.61  30.0  3
 CI9  Var_11    CAV  CAW  OBL  CAX  -179.13  30.0  3
 CI9  Var_12    OBK  CAV  CAW  OBL    67.54  30.0  3
 CI9  Var_13    CAT  CAU  OBK  CAV  -177.63  30.0  3
 CI9  Var_14    OBJ  CAT  CAU  OBK    66.61  30.0  3
 CI9  Var_15    CAR  CAS  OBJ  CAT  -170.87  30.0  3
 CI9  Var_16    NBG  CAR  CAS  OBJ    59.91  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-3  CBW  0.020
 CI9  plan-3  CBP  0.020
 CI9  plan-3  OAI  0.020
 CI9  plan-3  OAC  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-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

