# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:18:44 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  79  41  .  2021-08-17  2021-08-17  
;
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   14.2076  -2.6592  -0.0023
 OKD  OBC   O  O2     0  -0.484   12.8489  -3.0070  -0.0635
 OKD  CAL   C  CH2    0  -0.168   12.1915  -2.4108  -1.1518
 OKD  CAM   C  CH2    0  -0.169   10.7407  -2.8180  -1.1620
 OKD  OBD   O  O2     0  -0.486   10.0862  -2.2861  -0.0384
 OKD  CAN   C  CH2    0  -0.169    8.7225  -2.6212   0.0010
 OKD  CAO   C  CH2    0  -0.169    8.0816  -2.0148   1.2222
 OKD  OBE   O  O2     0  -0.486    8.0966  -0.6136   1.1216
 OKD  CAP   C  CH2    0  -0.167    7.4634   0.0142   2.2071
 OKD  CAQ   C  CH2    0  -0.171    7.4790   1.5085   2.0129
 OKD  OBF   O  O2     0  -0.484    6.7294   1.8409   0.8722
 OKD  CAR   C  CH2    0  -0.171    6.5898   3.2263   0.6920
 OKD  CAS   C  CH2    0  -0.170    5.8871   3.4974  -0.6126
 OKD  OBG   O  O2     0  -0.486    4.5874   2.9596  -0.5747
 OKD  CAX   C  CH2    0  -0.175    3.8879   3.1621  -1.7709
 OKD  CBL   C  CR5    0   0.111    2.5602   2.4988  -1.6562
 OKD  CAI   C  CR15   0  -0.092    1.9158   2.0189  -0.5450
 OKD  NAY   N  N      0  -0.325    1.7709   2.2687  -2.7247
 OKD  NAZ   N  N      0  -0.108    0.6893   1.6828  -2.3332
 OKD  NBO   N  NR5    0  -0.251    0.7633   1.5210  -1.0281
 OKD  CAW   C  CH2    0  -0.286   -0.3383   0.9183  -0.2996
 OKD  CAK   C  CH2    0  -0.434   -1.4886   1.8889  -0.0807
 OKD  CAJ   C  CH2    0  -0.420   -2.6520   1.2151   0.6351
 OKD  CB    C  CH2    0  -0.453   -3.8032   2.1773   0.8970
 OKD  CA    C  CH1    0  -0.186   -5.0257   1.5191   1.5367
 OKD  C     C  C      0   0.403   -6.0467   2.5966   1.9801
 OKD  OXT   O  OC    -1  -0.622   -5.6794   3.3148   2.9333
 OKD  O     O  O      0  -0.600   -7.1166   2.6756   1.3514
 OKD  N     N  NH1    0  -0.667   -5.5724   0.5471   0.6190
 OKD  CBK   C  C      0   0.737   -6.5378  -0.3219   1.0294
 OKD  OAE   O  O      0  -0.564   -6.7559  -0.5548   2.2152
 OKD  NBB   N  NH1    0  -0.669   -7.2456  -0.9123   0.0252
 OKD  CBN   C  CH1    0  -0.179   -7.9688  -2.1384   0.2834
 OKD  CBJ   C  C      0   0.401   -7.0502  -3.3074   0.7142
 OKD  OAH   O  O      0  -0.604   -5.8363  -3.2129   0.4577
 OKD  OAD   O  OC    -1  -0.624   -7.6281  -4.2707   1.2606
 OKD  CAV   C  CH2    0  -0.444   -8.7621  -2.5299  -0.9651
 OKD  CAT   C  CH2    0  -0.576   -9.8200  -1.5140  -1.3624
 OKD  CBH   C  C      0   0.410  -10.6504  -1.8672  -2.6086
 OKD  OAF   O  O      0  -0.610  -10.3968  -2.9357  -3.1997
 OKD  OAB   O  OC    -1  -0.635  -11.5265  -1.0370  -2.9338
 OKD  HAA1  H  HCH3   0   0.203   14.3520  -1.5797   0.1272
 OKD  HAA2  H  HCH3   0   0.233   14.6486  -3.1693   0.8536
 OKD  HAA3  H  HCH3   0   0.203   14.7530  -2.9633  -0.9042
 OKD  HAL1  H  HCH2   0   0.203   12.2726  -1.3147  -1.1108
 OKD  HAL2  H  HCH2   0   0.205   12.6392  -2.7258  -2.1052
 OKD  HAM1  H  HCH2   0   0.207   10.2899  -2.4473  -2.0933
 OKD  HAM2  H  HCH2   0   0.204   10.6586  -3.9144  -1.1846
 OKD  HAN1  H  HCH2   0   0.204    8.2048  -2.2739  -0.9051
 OKD  HAN2  H  HCH2   0   0.207    8.5830  -3.7104   0.0481
 OKD  HAO1  H  HCH2   0   0.207    7.0523  -2.3939   1.2909
 OKD  HAO2  H  HCH2   0   0.204    8.6048  -2.3525   2.1286
 OKD  HAP1  H  HCH2   0   0.204    6.4260  -0.3350   2.3130
 OKD  HAP2  H  HCH2   0   0.207    7.9737  -0.2163   3.1529
 OKD  HAQ1  H  HCH2   0   0.208    7.0580   1.9710   2.9163
 OKD  HAQ2  H  HCH2   0   0.206    8.5139   1.8694   1.9229
 OKD  HAR1  H  HCH2   0   0.207    6.0334   3.6790   1.5253
 OKD  HAR2  H  HCH2   0   0.208    7.5674   3.7269   0.6538
 OKD  HAS1  H  HCH2   0   0.212    5.8621   4.5840  -0.7728
 OKD  HAS2  H  HCH2   0   0.210    6.4608   3.0647  -1.4442
 OKD  HAX1  H  HCH2   0   0.225    3.7606   4.2350  -1.9768
 OKD  HAX2  H  HCH2   0   0.225    4.4324   2.7458  -2.6300
 OKD  HAI   H  HCR5   0   0.304    2.1726   1.9875   0.4996
 OKD  HAW1  H  HCH2   0   0.271   -0.6673   0.0448  -0.8629
 OKD  HAW2  H  HCH2   0   0.268    0.0571   0.5648   0.6519
 OKD  HAK1  H  HCH2   0   0.234   -1.1352   2.7466   0.4988
 OKD  HAK2  H  HCH2   0   0.235   -1.8251   2.2741  -1.0470
 OKD  HAJ1  H  HCH2   0   0.227   -3.0000   0.3664   0.0396
 OKD  HAJ2  H  HCH2   0   0.219   -2.3086   0.7998   1.5886
 OKD  HB1C  H  HCH2   0   0.233   -3.4610   2.9788   1.5544
 OKD  HB2C  H  HCH2   0   0.216   -4.1028   2.6598  -0.0416
 OKD  HA    H  HCH1   0   0.225   -4.6915   0.9898   2.4335
 OKD  H     H  HNH1   0   0.367   -5.6372   0.8607  -0.3381
 OKD  HBB   H  HNH1   0   0.366   -6.8288  -0.8608  -0.8926
 OKD  HBN   H  HCH1   0   0.214   -8.6825  -1.9552   1.0920
 OKD  HAV1  H  HCH2   0   0.206   -8.0653  -2.6893  -1.7954
 OKD  HAV2  H  HCH2   0   0.222   -9.2309  -3.4963  -0.7754
 OKD  HAT1  H  HCH2   0   0.216  -10.5121  -1.3623  -0.5253
 OKD  HAT2  H  HCH2   0   0.223   -9.3604  -0.5342  -1.5273

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    1.506  0.020  1.506
 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    1.452  0.020  1.452
 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    1.529  0.020  1.529
 OKD  CA   C     single    1.549  0.020  1.549
 OKD  CA   N     single    1.444  0.020  1.444
 OKD  C    OXT   deloc     1.249  0.020  1.249
 OKD  C    O     deloc     1.243  0.020  1.243
 OKD  N    CBK   single    1.362  0.020  1.362
 OKD  CBK  OAE   double    1.228  0.020  1.228
 OKD  CBK  NBB   single    1.363  0.020  1.363
 OKD  NBB  CBN   single    1.447  0.020  1.447
 OKD  CBN  CBJ   single    1.548  0.020  1.548
 OKD  CBN  CAV   single    1.530  0.020  1.530
 OKD  CBJ  OAH   deloc     1.244  0.020  1.244
 OKD  CBJ  OAD   deloc     1.249  0.020  1.249
 OKD  CAV  CAT   single    1.520  0.020  1.520
 OKD  CAT  CBH   single    1.539  0.020  1.539
 OKD  CBH  OAF   deloc     1.247  0.020  1.247
 OKD  CBH  OAB   deloc     1.250  0.020  1.250
 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  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  CAT  HAT1  single    0.970  0.020  1.090
 OKD  CAT  HAT2  single    0.970  0.020  1.090

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  108.35  3.000
 OKD  HAA3  CAA  HAA1  107.72  3.000
 OKD  HAA2  CAA  HAA1  108.35  3.000
 OKD  HAA3  CAA  OBC   112.13  3.000
 OKD  HAA2  CAA  OBC   108.06  3.000
 OKD  HAA1  CAA  OBC   112.11  3.000
 OKD  CAL   OBC  CAA   112.44  3.000
 OKD  HAL2  CAL  HAL1  106.73  3.000
 OKD  HAL2  CAL  CAM   107.99  3.000
 OKD  HAL1  CAL  CAM   109.91  3.000
 OKD  HAL2  CAL  OBC   111.09  3.000
 OKD  HAL1  CAL  OBC   111.08  3.000
 OKD  CAM   CAL  OBC   109.95  3.000
 OKD  HAM2  CAM  HAM1  106.75  3.000
 OKD  HAM2  CAM  OBD   111.05  3.000
 OKD  HAM1  CAM  OBD   111.03  3.000
 OKD  HAM2  CAM  CAL   109.96  3.000
 OKD  HAM1  CAM  CAL   108.03  3.000
 OKD  OBD   CAM  CAL   109.93  3.000
 OKD  CAN   OBD  CAM   112.60  3.000
 OKD  HAN2  CAN  HAN1  106.78  3.000
 OKD  HAN2  CAN  CAO   108.07  3.000
 OKD  HAN1  CAN  CAO   109.90  3.000
 OKD  HAN2  CAN  OBD   111.15  3.000
 OKD  HAN1  CAN  OBD   111.00  3.000
 OKD  CAO   CAN  OBD   109.85  3.000
 OKD  HAO2  CAO  HAO1  106.74  3.000
 OKD  HAO2  CAO  OBE   111.12  3.000
 OKD  HAO1  CAO  OBE   111.01  3.000
 OKD  HAO2  CAO  CAN   110.01  3.000
 OKD  HAO1  CAO  CAN   108.07  3.000
 OKD  OBE   CAO  CAN   109.81  3.000
 OKD  CAP   OBE  CAO   112.69  3.000
 OKD  HAP2  CAP  HAP1  106.78  3.000
 OKD  HAP2  CAP  CAQ   108.30  3.000
 OKD  HAP1  CAP  CAQ   109.70  3.000
 OKD  HAP2  CAP  OBE   111.22  3.000
 OKD  HAP1  CAP  OBE   110.95  3.000
 OKD  CAQ   CAP  OBE   109.81  3.000
 OKD  HAQ2  CAQ  HAQ1  106.85  3.000
 OKD  HAQ2  CAQ  OBF   110.98  3.000
 OKD  HAQ1  CAQ  OBF   111.32  3.000
 OKD  HAQ2  CAQ  CAP   110.22  3.000
 OKD  HAQ1  CAQ  CAP   107.91  3.000
 OKD  OBF   CAQ  CAP   109.49  3.000
 OKD  CAR   OBF  CAQ   113.00  3.000
 OKD  HAR2  CAR  HAR1  106.80  3.000
 OKD  HAR2  CAR  CAS   107.63  3.000
 OKD  HAR1  CAR  CAS   110.25  3.000
 OKD  HAR2  CAR  OBF   111.44  3.000
 OKD  HAR1  CAR  OBF   111.06  3.000
 OKD  CAS   CAR  OBF   109.58  3.000
 OKD  HAS2  CAS  HAS1  106.91  3.000
 OKD  HAS2  CAS  OBG   110.61  3.000
 OKD  HAS1  CAS  OBG   111.16  3.000
 OKD  HAS2  CAS  CAR   109.93  3.000
 OKD  HAS1  CAS  CAR   108.36  3.000
 OKD  OBG   CAS  CAR   109.80  3.000
 OKD  CAX   OBG  CAS   112.53  3.000
 OKD  HAX2  CAX  HAX1  106.29  3.000
 OKD  HAX2  CAX  CBL   109.47  3.000
 OKD  HAX1  CAX  CBL   110.23  3.000
 OKD  HAX2  CAX  OBG   111.44  3.000
 OKD  HAX1  CAX  OBG   111.02  3.000
 OKD  CBL   CAX  OBG   108.38  3.000
 OKD  NAY   CBL  CAI   107.90  3.000
 OKD  NAY   CBL  CAX   122.49  3.000
 OKD  CAI   CBL  CAX   129.61  3.000
 OKD  HAI   CAI  NBO   122.84  3.000
 OKD  HAI   CAI  CBL   133.20  3.000
 OKD  NBO   CAI  CBL   103.96  3.000
 OKD  NAZ   NAY  CBL   109.13  3.000
 OKD  NBO   NAZ  NAY   108.01  3.000
 OKD  CAW   NBO  NAZ   120.37  3.000
 OKD  CAW   NBO  CAI   128.58  3.000
 OKD  NAZ   NBO  CAI   111.00  3.000
 OKD  HAW2  CAW  HAW1  107.51  3.000
 OKD  HAW2  CAW  CAK   110.84  3.000
 OKD  HAW1  CAW  CAK   110.94  3.000
 OKD  HAW2  CAW  NBO   107.32  3.000
 OKD  HAW1  CAW  NBO   107.60  3.000
 OKD  CAK   CAW  NBO   112.41  3.000
 OKD  HAK2  CAK  HAK1  106.94  3.000
 OKD  HAK2  CAK  CAJ   109.64  3.000
 OKD  HAK1  CAK  CAJ   110.16  3.000
 OKD  HAK2  CAK  CAW   109.29  3.000
 OKD  HAK1  CAK  CAW   109.41  3.000
 OKD  CAJ   CAK  CAW   111.29  3.000
 OKD  HAJ2  CAJ  HAJ1  106.23  3.000
 OKD  HAJ2  CAJ  CB    109.08  3.000
 OKD  HAJ1  CAJ  CB    110.09  3.000
 OKD  HAJ2  CAJ  CAK   109.71  3.000
 OKD  HAJ1  CAJ  CAK   109.30  3.000
 OKD  CB    CAJ  CAK   112.25  3.000
 OKD  HB2C  CB   HB1C  106.14  3.000
 OKD  HB2C  CB   CA    109.21  3.000
 OKD  HB1C  CB   CA    108.35  3.000
 OKD  HB2C  CB   CAJ   109.70  3.000
 OKD  HB1C  CB   CAJ   109.30  3.000
 OKD  CA    CB   CAJ   113.85  3.000
 OKD  HA    CA   N     108.12  3.000
 OKD  HA    CA   C     107.66  3.000
 OKD  N     CA   C     113.60  3.000
 OKD  HA    CA   CB    107.89  3.000
 OKD  N     CA   CB    109.06  3.000
 OKD  C     CA   CB    110.32  3.000
 OKD  O     C    OXT   127.05  3.000
 OKD  O     C    CA    117.81  3.000
 OKD  OXT   C    CA    115.13  3.000
 OKD  H     N    CBK   116.00  3.000
 OKD  H     N    CA    114.70  3.000
 OKD  CBK   N    CA    120.41  3.000
 OKD  NBB   CBK  OAE   122.48  3.000
 OKD  NBB   CBK  N     114.98  3.000
 OKD  OAE   CBK  N     122.54  3.000
 OKD  HBB   NBB  CBN   114.33  3.000
 OKD  HBB   NBB  CBK   115.68  3.000
 OKD  CBN   NBB  CBK   119.68  3.000
 OKD  HBN   CBN  CAV   107.92  3.000
 OKD  HBN   CBN  CBJ   107.93  3.000
 OKD  CAV   CBN  CBJ   109.97  3.000
 OKD  HBN   CBN  NBB   108.43  3.000
 OKD  CAV   CBN  NBB   109.29  3.000
 OKD  CBJ   CBN  NBB   113.15  3.000
 OKD  OAD   CBJ  OAH   126.88  3.000
 OKD  OAD   CBJ  CBN   115.44  3.000
 OKD  OAH   CBJ  CBN   117.65  3.000
 OKD  HAV2  CAV  HAV1  106.04  3.000
 OKD  HAV2  CAV  CAT   109.79  3.000
 OKD  HAV1  CAV  CAT   110.00  3.000
 OKD  HAV2  CAV  CBN   107.91  3.000
 OKD  HAV1  CAV  CBN   109.02  3.000
 OKD  CAT   CAV  CBN   113.78  3.000
 OKD  HAT2  CAT  HAT1  104.84  3.000
 OKD  HAT2  CAT  CBH   108.06  3.000
 OKD  HAT1  CAT  CBH   108.02  3.000
 OKD  HAT2  CAT  CAV   110.21  3.000
 OKD  HAT1  CAT  CAV   109.40  3.000
 OKD  CBH   CAT  CAV   115.72  3.000
 OKD  OAB   CBH  OAF   126.03  3.000
 OKD  OAB   CBH  CAT   115.88  3.000
 OKD  OAF   CBH  CAT   118.09  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  Var_01    CAI   CBL  CAX  OBG    14.12  30.0  2
 OKD  Var_02    CAK   CAW  NBO  CAI    99.75  30.0  2
 OKD  Var_03    CBL   CAX  OBG  CAS   177.07  30.0  3
 OKD  Var_04    CAJ   CAK  CAW  NBO   177.69  30.0  3
 OKD  Var_05    CAM   CAL  OBC  CAA  -179.87  30.0  3
 OKD  Var_06    OBD   CAM  CAL  OBC    66.15  30.0  3
 OKD  Var_07    CAO   CAN  OBD  CAM  -179.67  30.0  3
 OKD  Var_08    OBE   CAO  CAN  OBD    65.61  30.0  3
 OKD  Var_09    CAQ   CAP  OBE  CAO  -178.26  30.0  3
 OKD  Var_10    OBF   CAQ  CAP  OBE    63.60  30.0  3
 OKD  Var_11    CAS   CAR  OBF  CAQ   174.83  30.0  3
 OKD  Var_12    OBG   CAS  CAR  OBF    63.01  30.0  3
 OKD  Var_13    CB    CAJ  CAK  CAW   178.56  30.0  3
 OKD  Var_14    CA    CB   CAJ  CAK   176.43  30.0  3
 OKD  Var_15    CBH   CAT  CAV  CBN  -179.67  30.0  3
 OKD  Var_16    OAF   CBH  CAT  CAV    -0.50  30.0  3
 OKD  Var_17    HAA1  CAA  OBC  CAL    61.51  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-4  CBN  0.020
 OKD  plan-4  CBJ  0.020
 OKD  plan-4  OAH  0.020
 OKD  plan-4  OAD  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

