# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 22:00:50 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn1
#
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
 OKD  OKD  'N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid'  ligand  82  41  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OKD
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
 OKD  CAA   C  CH3   0  -0.395   14.3448  -2.6173   0.6679
 OKD  OBC   O  O2    0  -0.484   13.0554  -2.9657   0.2357
 OKD  CAL   C  CH2   0  -0.169   12.5968  -2.1409  -0.8044
 OKD  CAM   C  CH2   0  -0.169   11.2161  -2.5720  -1.2267
 OKD  OBD   O  O2    0  -0.485   10.3047  -2.3385  -0.1831
 OKD  CAN   C  CH2   0  -0.169    8.9914  -2.7054  -0.5200
 OKD  CAO   C  CH2   0  -0.170    8.0610  -2.3841   0.6208
 OKD  OBE   O  O2    0  -0.485    7.9985  -0.9926   0.8025
 OKD  CAP   C  CH2   0  -0.169    7.1084  -0.6161   1.8218
 OKD  CAQ   C  CH2   0  -0.169    7.0833   0.8856   1.9453
 OKD  OBF   O  O2    0  -0.485    6.5484   1.4457   0.7736
 OKD  CAR   C  CH2   0  -0.169    6.4750   2.8472   0.8194
 OKD  CAS   C  CH2   0  -0.169    5.8685   3.3607  -0.4606
 OKD  OBG   O  O2    0  -0.486    4.5377   2.9136  -0.5541
 OKD  CAX   C  CH2   0  -0.174    3.9063   3.3074  -1.7401
 OKD  CBL   C  CR5   0   0.109    2.5259   2.7492  -1.7286
 OKD  CAI   C  CR15  0  -0.088    1.8307   2.1837  -0.6908
 OKD  NAY   N  N     0  -0.324    1.7364   2.7197  -2.8209
 OKD  NAZ   N  N     0  -0.109    0.6073   2.1738  -2.5125
 OKD  NBO   N  NR5   0  -0.253    0.6506   1.8431  -1.2383
 OKD  CAW   C  CH2   0  -0.282   -0.4919   1.2242  -0.5929
 OKD  CAK   C  CH2   0  -0.438   -1.6248   2.2069  -0.3403
 OKD  CAJ   C  CH2   0  -0.426   -2.7819   1.5216   0.3744
 OKD  CB    C  CH2   0  -0.455   -3.9331   2.4780   0.6549
 OKD  CA    C  CH1   0  -0.195   -5.1017   1.7823   1.3612
 OKD  C     C  C     0   0.546   -6.1522   2.7888   1.8113
 OKD  OXT   O  OH1   0  -0.592   -5.6939   3.5701   2.7798
 OKD  O     O  O     0  -0.432   -7.2587   2.8748   1.3464
 OKD  N     N  NH1   0  -0.673   -5.6790   0.7906   0.5012
 OKD  CBK   C  C     0   0.761   -6.4695  -0.1957   1.0000
 OKD  OAE   O  O     0  -0.537   -6.5975  -0.3997   2.2006
 OKD  NBB   N  NH1   0  -0.677   -7.1139  -0.9445   0.0592
 OKD  CBN   C  CH1   0  -0.194   -7.7613  -2.1666   0.4408
 OKD  CBJ   C  C     0   0.545   -6.7402  -3.2260   0.8353
 OKD  OAH   O  O     0  -0.432   -5.5640  -3.1628   0.5905
 OKD  OAD   O  OH1   0  -0.591   -7.3125  -4.2398   1.4688
 OKD  CAV   C  CH2   0  -0.461   -8.6487  -2.6769  -0.6989
 OKD  CAT   C  CH2   0  -0.575   -9.7933  -1.7159  -0.9770
 OKD  CBH   C  C     0   0.553  -10.7175  -2.2049  -2.0568
 OKD  OAF   O  O     0  -0.444  -10.5585  -3.2094  -2.7046
 OKD  OAB   O  OH1   0  -0.596  -11.7529  -1.3888  -2.2252
 OKD  HAA1  H  HCH3  0   0.203   14.3882  -1.5896   1.0486
 OKD  HAA2  H  HCH3  0   0.233   14.6259  -3.2938   1.4745
 OKD  HAA3  H  HCH3  0   0.203   15.0877  -2.7086  -0.1339
 OKD  HAL1  H  HCH2  0   0.204   12.5813  -1.0857  -0.4942
 OKD  HAL2  H  HCH2  0   0.206   13.2580  -2.2029  -1.6805
 OKD  HAM1  H  HCH2  0   0.207   10.9381  -2.0044  -2.1259
 OKD  HAM2  H  HCH2  0   0.204   11.2259  -3.6337  -1.5134
 OKD  HAN1  H  HCH2  0   0.204    8.6575  -2.1849  -1.4295
 OKD  HAN2  H  HCH2  0   0.207    8.9208  -3.7824  -0.7276
 OKD  HAO1  H  HCH2  0   0.207    7.0712  -2.7960   0.3788
 OKD  HAO2  H  HCH2  0   0.205    8.3989  -2.8883   1.5380
 OKD  HAP1  H  HCH2  0   0.204    6.0949  -0.9918   1.6183
 OKD  HAP2  H  HCH2  0   0.207    7.4136  -1.0357   2.7905
 OKD  HAQ1  H  HCH2  0   0.207    6.4749   1.1474   2.8224
 OKD  HAQ2  H  HCH2  0   0.205    8.0980   1.2631   2.1380
 OKD  HAR1  H  HCH2  0   0.206    5.8763   3.1846   1.6780
 OKD  HAR2  H  HCH2  0   0.209    7.4722   3.2948   0.9329
 OKD  HAS1  H  HCH2  0   0.212    5.9198   4.4579  -0.4533
 OKD  HAS2  H  HCH2  0   0.210    6.4574   3.0170  -1.3225
 OKD  HAX1  H  HCH2  0   0.225    3.8741   4.4032  -1.8281
 OKD  HAX2  H  HCH2  0   0.225    4.4456   2.9417  -2.6251
 OKD  HAI   H  HCR5  0   0.304    2.0688   1.9961   0.3415
 OKD  HAW1  H  HCH2  0   0.274   -0.8262   0.3972  -1.2200
 OKD  HAW2  H  HCH2  0   0.268   -0.1354   0.7998   0.3450
 OKD  HAK1  H  HCH2  0   0.239   -1.2549   3.0429   0.2596
 OKD  HAK2  H  HCH2  0   0.240   -1.9674   2.6215  -1.2918
 OKD  HAJ1  H  HCH2  0   0.236   -3.1318   0.6773  -0.2253
 OKD  HAJ2  H  HCH2  0   0.231   -2.4299   1.1009   1.3219
 OKD  HB1C  H  HCH2  0   0.259   -3.5759   3.2980   1.2802
 OKD  HB2C  H  HCH2  0   0.244   -4.2871   2.9311  -0.2770
 OKD  HA    H  HCH1  0   0.288   -4.7144   1.2918   2.2583
 OKD  H     H  HNH1  0   0.396   -5.7668   1.0313  -0.4744
 OKD  HXT   H  HOH1  0   0.484   -6.3678   4.2185   3.0337
 OKD  HBB   H  HNH1  0   0.396   -6.7862  -0.8906  -0.8940
 OKD  HBN   H  HCH1  0   0.290   -8.3974  -1.9801   1.3101
 OKD  HAV1  H  HCH2  0   0.256   -8.0427  -2.8225  -1.5968
 OKD  HAV2  H  HCH2  0   0.271   -9.0487  -3.6536  -0.4260
 OKD  HAD   H  HOH1  0   0.485   -6.6535  -4.9177   1.6822
 OKD  HAT1  H  HCH2  0   0.284  -10.3802  -1.5520  -0.0682
 OKD  HAT2  H  HCH2  0   0.290   -9.4206  -0.7302  -1.2690
 OKD  HAB   H  HOH1  0   0.480  -12.3326  -1.7315  -2.9216

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
 OKD  CAA  OBC   single    1.404  0.020  1.404
 OKD  OBC  CAL   single    1.404  0.020  1.404
 OKD  CAL  CAM   single    1.507  0.020  1.507
 OKD  CAM  OBD   single    1.405  0.020  1.405
 OKD  OBD  CAN   single    1.405  0.020  1.405
 OKD  CAN  CAO   single    1.507  0.020  1.507
 OKD  CAO  OBE   single    1.405  0.020  1.405
 OKD  OBE  CAP   single    1.405  0.020  1.405
 OKD  CAP  CAQ   single    1.507  0.020  1.507
 OKD  CAQ  OBF   single    1.405  0.020  1.405
 OKD  OBF  CAR   single    1.404  0.020  1.404
 OKD  CAR  CAS   single    1.507  0.020  1.507
 OKD  CAS  OBG   single    1.407  0.020  1.407
 OKD  OBG  CAX   single    1.400  0.020  1.400
 OKD  CAX  CBL   single    1.489  0.020  1.489
 OKD  CBL  CAI   aromatic  1.371  0.020  1.371
 OKD  CBL  NAY   aromatic  1.348  0.020  1.348
 OKD  CAI  NBO   aromatic  1.345  0.020  1.345
 OKD  NAY  NAZ   aromatic  1.291  0.020  1.291
 OKD  NAZ  NBO   aromatic  1.317  0.020  1.317
 OKD  NBO  CAW   single    1.451  0.020  1.451
 OKD  CAW  CAK   single    1.521  0.020  1.521
 OKD  CAK  CAJ   single    1.523  0.020  1.523
 OKD  CAJ  CB    single    1.523  0.020  1.523
 OKD  CB   CA    single    1.533  0.020  1.533
 OKD  CA   C     single    1.523  0.020  1.523
 OKD  CA   N     single    1.434  0.020  1.434
 OKD  C    OXT   single    1.326  0.020  1.326
 OKD  C    O     double    1.203  0.020  1.203
 OKD  N    CBK   single    1.359  0.020  1.359
 OKD  CBK  OAE   double    1.225  0.020  1.225
 OKD  CBK  NBB   single    1.364  0.020  1.364
 OKD  NBB  CBN   single    1.435  0.020  1.435
 OKD  CBN  CBJ   single    1.523  0.020  1.523
 OKD  CBN  CAV   single    1.532  0.020  1.532
 OKD  CBJ  OAH   double    1.203  0.020  1.203
 OKD  CBJ  OAD   single    1.325  0.020  1.325
 OKD  CAV  CAT   single    1.520  0.020  1.520
 OKD  CAT  CBH   single    1.503  0.020  1.503
 OKD  CBH  OAF   double    1.206  0.020  1.206
 OKD  CBH  OAB   single    1.329  0.020  1.329
 OKD  CAA  HAA1  single    0.970  0.020  1.090
 OKD  CAA  HAA2  single    0.970  0.020  1.090
 OKD  CAA  HAA3  single    0.970  0.020  1.090
 OKD  CAL  HAL1  single    0.970  0.020  1.090
 OKD  CAL  HAL2  single    0.970  0.020  1.090
 OKD  CAM  HAM1  single    0.970  0.020  1.090
 OKD  CAM  HAM2  single    0.970  0.020  1.090
 OKD  CAN  HAN1  single    0.970  0.020  1.090
 OKD  CAN  HAN2  single    0.970  0.020  1.090
 OKD  CAO  HAO1  single    0.970  0.020  1.090
 OKD  CAO  HAO2  single    0.970  0.020  1.090
 OKD  CAP  HAP1  single    0.970  0.020  1.090
 OKD  CAP  HAP2  single    0.970  0.020  1.090
 OKD  CAQ  HAQ1  single    0.970  0.020  1.090
 OKD  CAQ  HAQ2  single    0.970  0.020  1.090
 OKD  CAR  HAR1  single    0.970  0.020  1.090
 OKD  CAR  HAR2  single    0.970  0.020  1.090
 OKD  CAS  HAS1  single    0.970  0.020  1.090
 OKD  CAS  HAS2  single    0.970  0.020  1.090
 OKD  CAX  HAX1  single    0.970  0.020  1.090
 OKD  CAX  HAX2  single    0.970  0.020  1.090
 OKD  CAI  HAI   single    0.930  0.020  1.080
 OKD  CAW  HAW1  single    0.970  0.020  1.090
 OKD  CAW  HAW2  single    0.970  0.020  1.090
 OKD  CAK  HAK1  single    0.970  0.020  1.090
 OKD  CAK  HAK2  single    0.970  0.020  1.090
 OKD  CAJ  HAJ1  single    0.970  0.020  1.090
 OKD  CAJ  HAJ2  single    0.970  0.020  1.090
 OKD  CB   HB1C  single    0.970  0.020  1.090
 OKD  CB   HB2C  single    0.970  0.020  1.090
 OKD  CA   HA    single    0.970  0.020  1.090
 OKD  N    H     single    0.860  0.020  1.020
 OKD  OXT  HXT   single    0.850  0.020  0.980
 OKD  NBB  HBB   single    0.890  0.020  1.040
 OKD  CBN  HBN   single    0.970  0.020  1.090
 OKD  CAV  HAV1  single    0.970  0.020  1.090
 OKD  CAV  HAV2  single    0.970  0.020  1.090
 OKD  OAD  HAD   single    0.850  0.020  0.980
 OKD  CAT  HAT1  single    0.970  0.020  1.090
 OKD  CAT  HAT2  single    0.970  0.020  1.090
 OKD  OAB  HAB   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
 OKD  HAA3  CAA  HAA2  108.34  3.000
 OKD  HAA3  CAA  HAA1  107.75  3.000
 OKD  HAA2  CAA  HAA1  108.34  3.000
 OKD  HAA3  CAA  OBC   112.11  3.000
 OKD  HAA2  CAA  OBC   108.11  3.000
 OKD  HAA1  CAA  OBC   112.07  3.000
 OKD  CAL   OBC  CAA   112.47  3.000
 OKD  HAL2  CAL  HAL1  106.70  3.000
 OKD  HAL2  CAL  CAM   108.16  3.000
 OKD  HAL1  CAL  CAM   109.91  3.000
 OKD  HAL2  CAL  OBC   111.14  3.000
 OKD  HAL1  CAL  OBC   111.04  3.000
 OKD  CAM   CAL  OBC   109.80  3.000
 OKD  HAM2  CAM  HAM1  106.71  3.000
 OKD  HAM2  CAM  OBD   111.09  3.000
 OKD  HAM1  CAM  OBD   110.97  3.000
 OKD  HAM2  CAM  CAL   109.94  3.000
 OKD  HAM1  CAM  CAL   108.26  3.000
 OKD  OBD   CAM  CAL   109.80  3.000
 OKD  CAN   OBD  CAM   112.64  3.000
 OKD  HAN2  CAN  HAN1  106.74  3.000
 OKD  HAN2  CAN  CAO   108.20  3.000
 OKD  HAN1  CAN  CAO   109.74  3.000
 OKD  HAN2  CAN  OBD   111.18  3.000
 OKD  HAN1  CAN  OBD   111.02  3.000
 OKD  CAO   CAN  OBD   109.88  3.000
 OKD  HAO2  CAO  HAO1  106.77  3.000
 OKD  HAO2  CAO  OBE   111.10  3.000
 OKD  HAO1  CAO  OBE   111.08  3.000
 OKD  HAO2  CAO  CAN   110.12  3.000
 OKD  HAO1  CAO  CAN   108.03  3.000
 OKD  OBE   CAO  CAN   109.67  3.000
 OKD  CAP   OBE  CAO   112.80  3.000
 OKD  HAP2  CAP  HAP1  106.78  3.000
 OKD  HAP2  CAP  CAQ   108.23  3.000
 OKD  HAP1  CAP  CAQ   109.89  3.000
 OKD  HAP2  CAP  OBE   111.18  3.000
 OKD  HAP1  CAP  OBE   110.98  3.000
 OKD  CAQ   CAP  OBE   109.70  3.000
 OKD  HAQ2  CAQ  HAQ1  106.81  3.000
 OKD  HAQ2  CAQ  OBF   111.14  3.000
 OKD  HAQ1  CAQ  OBF   111.10  3.000
 OKD  HAQ2  CAQ  CAP   109.95  3.000
 OKD  HAQ1  CAQ  CAP   108.18  3.000
 OKD  OBF   CAQ  CAP   109.59  3.000
 OKD  CAR   OBF  CAQ   113.00  3.000
 OKD  HAR2  CAR  HAR1  106.76  3.000
 OKD  HAR2  CAR  CAS   108.31  3.000
 OKD  HAR1  CAR  CAS   109.85  3.000
 OKD  HAR2  CAR  OBF   111.24  3.000
 OKD  HAR1  CAR  OBF   111.11  3.000
 OKD  CAS   CAR  OBF   109.48  3.000
 OKD  HAS2  CAS  HAS1  107.01  3.000
 OKD  HAS2  CAS  OBG   110.81  3.000
 OKD  HAS1  CAS  OBG   111.23  3.000
 OKD  HAS2  CAS  CAR   110.12  3.000
 OKD  HAS1  CAS  CAR   108.42  3.000
 OKD  OBG   CAS  CAR   109.20  3.000
 OKD  CAX   OBG  CAS   113.17  3.000
 OKD  HAX2  CAX  HAX1  106.35  3.000
 OKD  HAX2  CAX  CBL   109.65  3.000
 OKD  HAX1  CAX  CBL   110.31  3.000
 OKD  HAX2  CAX  OBG   111.54  3.000
 OKD  HAX1  CAX  OBG   111.18  3.000
 OKD  CBL   CAX  OBG   107.82  3.000
 OKD  NAY   CBL  CAI   107.90  3.000
 OKD  NAY   CBL  CAX   123.02  3.000
 OKD  CAI   CBL  CAX   129.09  3.000
 OKD  HAI   CAI  NBO   122.73  3.000
 OKD  HAI   CAI  CBL   133.31  3.000
 OKD  NBO   CAI  CBL   103.96  3.000
 OKD  NAZ   NAY  CBL   109.13  3.000
 OKD  NBO   NAZ  NAY   107.96  3.000
 OKD  CAW   NBO  NAZ   120.77  3.000
 OKD  CAW   NBO  CAI   128.17  3.000
 OKD  NAZ   NBO  CAI   111.04  3.000
 OKD  HAW2  CAW  HAW1  107.46  3.000
 OKD  HAW2  CAW  CAK   110.64  3.000
 OKD  HAW1  CAW  CAK   110.93  3.000
 OKD  HAW2  CAW  NBO   106.94  3.000
 OKD  HAW1  CAW  NBO   108.01  3.000
 OKD  CAK   CAW  NBO   112.63  3.000
 OKD  HAK2  CAK  HAK1  107.07  3.000
 OKD  HAK2  CAK  CAJ   109.94  3.000
 OKD  HAK1  CAK  CAJ   110.10  3.000
 OKD  HAK2  CAK  CAW   109.52  3.000
 OKD  HAK1  CAK  CAW   109.46  3.000
 OKD  CAJ   CAK  CAW   110.68  3.000
 OKD  HAJ2  CAJ  HAJ1  106.32  3.000
 OKD  HAJ2  CAJ  CB    108.96  3.000
 OKD  HAJ1  CAJ  CB    110.13  3.000
 OKD  HAJ2  CAJ  CAK   109.56  3.000
 OKD  HAJ1  CAJ  CAK   109.47  3.000
 OKD  CB    CAJ  CAK   112.22  3.000
 OKD  HB2C  CB   HB1C  106.41  3.000
 OKD  HB2C  CB   CA    109.48  3.000
 OKD  HB1C  CB   CA    109.06  3.000
 OKD  HB2C  CB   CAJ   110.34  3.000
 OKD  HB1C  CB   CAJ   109.27  3.000
 OKD  CA    CB   CAJ   112.10  3.000
 OKD  HA    CA   N     108.93  3.000
 OKD  HA    CA   C     107.36  3.000
 OKD  N     CA   C     110.89  3.000
 OKD  HA    CA   CB    108.16  3.000
 OKD  N     CA   CB    110.15  3.000
 OKD  C     CA   CB    111.24  3.000
 OKD  O     C    OXT   123.91  3.000
 OKD  O     C    CA    124.57  3.000
 OKD  OXT   C    CA    111.53  3.000
 OKD  HXT   OXT  C     110.20  3.000
 OKD  H     N    CBK   118.53  3.000
 OKD  H     N    CA    116.75  3.000
 OKD  CBK   N    CA    121.06  3.000
 OKD  NBB   CBK  OAE   122.37  3.000
 OKD  NBB   CBK  N     114.84  3.000
 OKD  OAE   CBK  N     122.80  3.000
 OKD  HBB   NBB  CBN   116.30  3.000
 OKD  HBB   NBB  CBK   117.94  3.000
 OKD  CBN   NBB  CBK   119.82  3.000
 OKD  HBN   CBN  CAV   108.13  3.000
 OKD  HBN   CBN  CBJ   107.63  3.000
 OKD  CAV   CBN  CBJ   110.44  3.000
 OKD  HBN   CBN  NBB   109.20  3.000
 OKD  CAV   CBN  NBB   110.32  3.000
 OKD  CBJ   CBN  NBB   111.03  3.000
 OKD  OAD   CBJ  OAH   124.02  3.000
 OKD  OAD   CBJ  CBN   111.49  3.000
 OKD  OAH   CBJ  CBN   124.48  3.000
 OKD  HAD   OAD  CBJ   110.29  3.000
 OKD  HAV2  CAV  HAV1  106.84  3.000
 OKD  HAV2  CAV  CAT   109.63  3.000
 OKD  HAV1  CAV  CAT   110.57  3.000
 OKD  HAV2  CAV  CBN   108.96  3.000
 OKD  HAV1  CAV  CBN   109.53  3.000
 OKD  CAT   CAV  CBN   111.20  3.000
 OKD  HAT2  CAT  HAT1  105.64  3.000
 OKD  HAT2  CAT  CBH   108.12  3.000
 OKD  HAT1  CAT  CBH   108.39  3.000
 OKD  HAT2  CAT  CAV   111.23  3.000
 OKD  HAT1  CAT  CAV   110.28  3.000
 OKD  CBH   CAT  CAV   112.88  3.000
 OKD  OAB   CBH  OAF   123.11  3.000
 OKD  OAB   CBH  CAT   111.73  3.000
 OKD  OAF   CBH  CAT   125.15  3.000
 OKD  HAB   OAB  CBH   109.88  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
 OKD  CONST_01  NAZ   NBO  CAI  CBL     0.00   0.0  0
 OKD  CONST_02  NBO   NAZ  NAY  CBL     0.00   0.0  0
 OKD  CONST_03  NAZ   NAY  CBL  CAI     0.00   0.0  0
 OKD  CONST_04  NAY   NAZ  NBO  CAI     0.00   0.0  0
 OKD  CONST_05  NBO   CAI  CBL  NAY     0.00   0.0  0
 OKD  CONST_06  NBO   CAI  CBL  CAX   180.00   0.0  0
 OKD  CONST_07  NAZ   NAY  CBL  CAX   180.00   0.0  0
 OKD  CONST_08  CAW   NBO  CAI  CBL   180.00   0.0  0
 OKD  CONST_09  CAW   NBO  NAZ  NAY   180.00   0.0  0
 OKD  CONST_10  HAI   CAI  CBL  NAY   180.00   0.0  0
 OKD  CONST_11  OAE   CBK  N    CA      0.00   0.0  0
 OKD  CONST_12  CBN   NBB  CBK  OAE     0.00   0.0  0
 OKD  CONST_13  NBB   CBK  N    CA    180.00   0.0  0
 OKD  CONST_14  CBN   NBB  CBK  N     180.00   0.0  0
 OKD  CONST_15  H     N    CBK  OAE   180.00   0.0  0
 OKD  CONST_17  HXT   OXT  C    CA    180.00   0.0  0
 OKD  CONST_18  HAD   OAD  CBJ  CBN   180.00   0.0  0
 OKD  CONST_19  HAB   OAB  CBH  CAT   180.00   0.0  0
 OKD  Var_01    CAI   CBL  CAX  OBG    12.51  30.0  2
 OKD  Var_02    CAK   CAW  NBO  CAI   104.74  30.0  2
 OKD  Var_03    CBL   CAX  OBG  CAS   178.75  30.0  3
 OKD  Var_04    CAJ   CAK  CAW  NBO  -178.31  30.0  3
 OKD  Var_05    CAM   CAL  OBC  CAA   179.63  30.0  3
 OKD  Var_06    OBD   CAM  CAL  OBC    66.33  30.0  3
 OKD  Var_07    CAO   CAN  OBD  CAM  -177.98  30.0  3
 OKD  Var_08    OBE   CAO  CAN  OBD    65.82  30.0  3
 OKD  Var_09    CAQ   CAP  OBE  CAO  -179.32  30.0  3
 OKD  Var_10    OBF   CAQ  CAP  OBE    65.33  30.0  3
 OKD  Var_11    CAS   CAR  OBF  CAQ  -178.94  30.0  3
 OKD  Var_12    OBG   CAS  CAR  OBF    64.76  30.0  3
 OKD  Var_13    CB    CAJ  CAK  CAW   179.55  30.0  3
 OKD  Var_14    CA    CB   CAJ  CAK   179.41  30.0  3
 OKD  Var_15    CBH   CAT  CAV  CBN  -177.93  30.0  3
 OKD  Var_16    OAF   CBH  CAT  CAV    -3.90  30.0  3
 OKD  Var_17    HAA1  CAA  OBC  CAL    60.33  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
 OKD  chir_01  CA   CB   C    N    negativ
 OKD  chir_02  CBN  NBB  CBJ  CAV  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
 OKD  plan-1  CAX  0.020
 OKD  plan-1  CBL  0.020
 OKD  plan-1  CAI  0.020
 OKD  plan-1  NAY  0.020
 OKD  plan-1  NAZ  0.020
 OKD  plan-1  NBO  0.020
 OKD  plan-1  CAW  0.020
 OKD  plan-1  HAI  0.020
 OKD  plan-2  CA   0.020
 OKD  plan-2  N    0.020
 OKD  plan-2  CBK  0.020
 OKD  plan-2  OAE  0.020
 OKD  plan-2  NBB  0.020
 OKD  plan-2  CBN  0.020
 OKD  plan-2  H    0.020
 OKD  plan-2  HBB  0.020
 OKD  plan-3  CA   0.020
 OKD  plan-3  C    0.020
 OKD  plan-3  OXT  0.020
 OKD  plan-3  O    0.020
 OKD  plan-3  HXT  0.020
 OKD  plan-4  CBN  0.020
 OKD  plan-4  CBJ  0.020
 OKD  plan-4  OAH  0.020
 OKD  plan-4  OAD  0.020
 OKD  plan-4  HAD  0.020
 OKD  plan-5  CAT  0.020
 OKD  plan-5  CBH  0.020
 OKD  plan-5  OAF  0.020
 OKD  plan-5  OAB  0.020
 OKD  plan-5  HAB  0.020

