# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 13:47:33 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: 8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
#
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
 TDS  TDS  8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4H-chromen-4-one  ligand  68  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TDS
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
 TDS  CBC   C  CH3   0  -0.662  -0.7210   0.4084  14.0444
 TDS  CBB   C  CH2   0  -0.419  -0.5304   1.1083  12.7058
 TDS  CBA   C  CH2   0  -0.406  -0.5090   0.1382  11.5307
 TDS  CAZ   C  CH2   0  -0.411  -0.3292   0.8235  10.1819
 TDS  CAY   C  CH2   0  -0.411  -0.3006  -0.1539   9.0132
 TDS  CAX   C  CH2   0  -0.412  -0.1201   0.5238   7.6606
 TDS  CAW   C  CH2   0  -0.412  -0.0850  -0.4609   6.4984
 TDS  CAV   C  CH2   0  -0.412   0.0989   0.2083   5.1420
 TDS  CAU   C  CH2   0  -0.412   0.1448  -0.7848   3.9874
 TDS  CAT   C  CH2   0  -0.414   0.3294  -0.1237   2.6272
 TDS  CAS   C  CH2   0  -0.418   0.4127  -1.1290   1.4857
 TDS  CAR   C  CH2   0  -0.421   0.5883  -0.4736   0.1221
 TDS  CAQ   C  CH2   0  -0.561   0.7904  -1.5131  -0.9853
 TDS  CAP   C  CR6   0   0.374   0.9343  -0.8948  -2.3379
 TDS  OAO   O  O     0  -0.454  -0.2244  -0.9267  -3.0193
 TDS  CAH   C  CR6   0  -0.204   2.0493  -0.3312  -2.8453
 TDS  CAI   C  CH3   0  -0.724   3.3465  -0.2822  -2.0994
 TDS  CAG   C  CR6   0   0.455   2.0315   0.2783  -4.1737
 TDS  OAC   O  OC    0  -0.435   3.0422   0.7995  -4.6290
 TDS  CAF   C  CR66  0  -0.257   0.7562   0.2102  -4.8908
 TDS  CAN   C  CR66  0   0.340  -0.3271  -0.4104  -4.2577
 TDS  CAM   C  CR6   0   0.129  -1.5775  -0.5520  -4.8451
 TDS  OBD   O  OH1   0  -0.623  -2.5580  -1.1712  -4.1529
 TDS  CAL   C  CR6   0   0.363  -1.7485  -0.0462  -6.1288
 TDS  OAK   O  O2    0  -0.483  -2.9757  -0.2213  -6.6412
 TDS  CAJ   C  CH3   0  -0.439  -3.2549   0.2307  -7.9549
 TDS  CAD   C  CR16  0  -0.570  -0.6986   0.5862  -6.7955
 TDS  CAE   C  CR6   0   0.386   0.5427   0.7222  -6.1911
 TDS  OAB   O  O2    0  -0.446   1.5720   1.3297  -6.7928
 TDS  CAA   C  CH3   0  -0.445   1.3967   1.8480  -8.0966
 TDS  HBC1  H  HCH3  0   0.225  -0.7261   1.1171  14.8733
 TDS  HBC2  H  HCH3  0   0.215  -1.6661  -0.1377  14.0709
 TDS  HBC3  H  HCH3  0   0.215   0.0784  -0.3119  14.2300
 TDS  HBB1  H  HCH2  0   0.210  -1.3321   1.8382  12.5571
 TDS  HBB2  H  HCH2  0   0.210   0.4021   1.6813  12.7188
 TDS  HBA1  H  HCH2  0   0.205   0.2972  -0.5893  11.6776
 TDS  HBA2  H  HCH2  0   0.205  -1.4398  -0.4407  11.5232
 TDS  HAZ1  H  HCH2  0   0.206  -1.1390   1.5461  10.0316
 TDS  HAZ2  H  HCH2  0   0.206   0.5988   1.4065  10.1902
 TDS  HAY1  H  HCH2  0   0.206   0.5088  -0.8765   9.1657
 TDS  HAY2  H  HCH2  0   0.206  -1.2285  -0.7372   9.0063
 TDS  HAX1  H  HCH2  0   0.206  -0.9319   1.2429   7.5041
 TDS  HAX2  H  HCH2  0   0.206   0.8058   1.1101   7.6675
 TDS  HAW1  H  HCH2  0   0.206   0.7257  -1.1805   6.6582
 TDS  HAW2  H  HCH2  0   0.206  -1.0114  -1.0466   6.4920
 TDS  HAV1  H  HCH2  0   0.207  -0.7153   0.9227   4.9769
 TDS  HAV2  H  HCH2  0   0.206   1.0223   0.7984   5.1492
 TDS  HAU1  H  HCH2  0   0.207   0.9604  -1.4970   4.1553
 TDS  HAU2  H  HCH2  0   0.208  -0.7769  -1.3776   3.9815
 TDS  HAT1  H  HCH2  0   0.210  -0.4980   0.5712   2.4466
 TDS  HAT2  H  HCH2  0   0.210   1.2402   0.4852   2.6383
 TDS  HAS1  H  HCH2  0   0.214   1.2503  -1.8116   1.6665
 TDS  HAS2  H  HCH2  0   0.217  -0.4889  -1.7510   1.4775
 TDS  HAR1  H  HCH2  0   0.232  -0.2851   0.1441  -0.1058
 TDS  HAR2  H  HCH2  0   0.230   1.4471   0.2036   0.1470
 TDS  HAQ1  H  HCH2  0   0.264   1.6774  -2.1097  -0.7646
 TDS  HAQ2  H  HCH2  0   0.270  -0.0543  -2.2055  -0.9978
 TDS  HAI1  H  HCH3  0   0.247   4.1546  -0.7058  -2.6968
 TDS  HAI2  H  HCH3  0   0.246   3.6271   0.7464  -1.8669
 TDS  HAI3  H  HCH3  0   0.242   3.3099  -0.8305  -1.1611
 TDS  HBD   H  HOH1  0   0.475  -3.3598  -1.2086  -4.6878
 TDS  HAJ1  H  HCH3  0   0.270  -4.2894  -0.0334  -8.1547
 TDS  HAJ2  H  HCH3  0   0.238  -3.1433   1.3136  -8.0413
 TDS  HAJ3  H  HCH3  0   0.238  -2.6144  -0.2566  -8.6932
 TDS  HAD   H  HCR6  0   0.312  -0.8647   0.9703  -7.7907
 TDS  HAA1  H  HCH3  0   0.265   2.3447   2.3031  -8.3716
 TDS  HAA2  H  HCH3  0   0.232   1.1608   1.0638  -8.8206
 TDS  HAA3  H  HCH3  0   0.231   0.6167   2.6128  -8.1345

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
 TDS  CBC  CBB   single    1.523  0.020  1.523
 TDS  CBC  HBC1  single    0.970  0.020  1.090
 TDS  CBC  HBC2  single    0.970  0.020  1.090
 TDS  CBC  HBC3  single    0.970  0.020  1.090
 TDS  CBB  CBA   single    1.524  0.020  1.524
 TDS  CBB  HBB1  single    0.970  0.020  1.090
 TDS  CBB  HBB2  single    0.970  0.020  1.090
 TDS  CBA  CAZ   single    1.524  0.020  1.524
 TDS  CBA  HBA1  single    0.970  0.020  1.090
 TDS  CBA  HBA2  single    0.970  0.020  1.090
 TDS  CAZ  CAY   single    1.524  0.020  1.524
 TDS  CAZ  HAZ1  single    0.970  0.020  1.090
 TDS  CAZ  HAZ2  single    0.970  0.020  1.090
 TDS  CAY  CAX   single    1.524  0.020  1.524
 TDS  CAY  HAY1  single    0.970  0.020  1.090
 TDS  CAY  HAY2  single    0.970  0.020  1.090
 TDS  CAX  CAW   single    1.524  0.020  1.524
 TDS  CAX  HAX1  single    0.970  0.020  1.090
 TDS  CAX  HAX2  single    0.970  0.020  1.090
 TDS  CAW  CAV   single    1.524  0.020  1.524
 TDS  CAW  HAW1  single    0.970  0.020  1.090
 TDS  CAW  HAW2  single    0.970  0.020  1.090
 TDS  CAV  CAU   single    1.524  0.020  1.524
 TDS  CAV  HAV1  single    0.970  0.020  1.090
 TDS  CAV  HAV2  single    0.970  0.020  1.090
 TDS  CAU  CAT   single    1.524  0.020  1.524
 TDS  CAU  HAU1  single    0.970  0.020  1.090
 TDS  CAU  HAU2  single    0.970  0.020  1.090
 TDS  CAT  CAS   single    1.523  0.020  1.523
 TDS  CAT  HAT1  single    0.970  0.020  1.090
 TDS  CAT  HAT2  single    0.970  0.020  1.090
 TDS  CAS  CAR   single    1.523  0.020  1.523
 TDS  CAS  HAS1  single    0.970  0.020  1.090
 TDS  CAS  HAS2  single    0.970  0.020  1.090
 TDS  CAR  CAQ   single    1.532  0.020  1.532
 TDS  CAR  HAR1  single    0.970  0.020  1.090
 TDS  CAR  HAR2  single    0.970  0.020  1.090
 TDS  CAQ  CAP   single    1.494  0.020  1.494
 TDS  CAQ  HAQ1  single    0.970  0.020  1.090
 TDS  CAQ  HAQ2  single    0.970  0.020  1.090
 TDS  CAP  OAO   aromatic  1.345  0.020  1.345
 TDS  CAP  CAH   aromatic  1.348  0.020  1.348
 TDS  OAO  CAN   aromatic  1.346  0.020  1.346
 TDS  CAH  CAI   single    1.497  0.020  1.497
 TDS  CAH  CAG   aromatic  1.462  0.020  1.462
 TDS  CAI  HAI1  single    0.970  0.020  1.090
 TDS  CAI  HAI2  single    0.970  0.020  1.090
 TDS  CAI  HAI3  single    0.970  0.020  1.090
 TDS  CAG  OAC   double    1.225  0.020  1.225
 TDS  CAG  CAF   aromatic  1.465  0.020  1.465
 TDS  CAF  CAN   aromatic  1.400  0.020  1.400
 TDS  CAF  CAE   aromatic  1.414  0.020  1.414
 TDS  CAN  CAM   aromatic  1.389  0.020  1.389
 TDS  CAM  OBD   single    1.351  0.020  1.351
 TDS  CAM  CAL   aromatic  1.390  0.020  1.390
 TDS  OBD  HBD   single    0.850  0.020  0.980
 TDS  CAL  OAK   single    1.341  0.020  1.341
 TDS  CAL  CAD   aromatic  1.395  0.020  1.395
 TDS  OAK  CAJ   single    1.417  0.020  1.417
 TDS  CAJ  HAJ1  single    0.970  0.020  1.090
 TDS  CAJ  HAJ2  single    0.970  0.020  1.090
 TDS  CAJ  HAJ3  single    0.970  0.020  1.090
 TDS  CAD  CAE   aromatic  1.387  0.020  1.387
 TDS  CAD  HAD   single    0.930  0.020  1.080
 TDS  CAE  OAB   single    1.338  0.020  1.338
 TDS  OAB  CAA   single    1.414  0.020  1.414
 TDS  CAA  HAA1  single    0.970  0.020  1.090
 TDS  CAA  HAA2  single    0.970  0.020  1.090
 TDS  CAA  HAA3  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
 TDS  HBC3  CBC  HBC2  107.43  3.000
 TDS  HBC3  CBC  HBC1  107.63  3.000
 TDS  HBC2  CBC  HBC1  107.61  3.000
 TDS  HBC3  CBC  CBB   111.16  3.000
 TDS  HBC2  CBC  CBB   111.08  3.000
 TDS  HBC1  CBC  CBB   111.73  3.000
 TDS  HBB2  CBB  HBB1  106.06  3.000
 TDS  HBB2  CBB  CBA   109.30  3.000
 TDS  HBB1  CBB  CBA   109.27  3.000
 TDS  HBB2  CBB  CBC   109.69  3.000
 TDS  HBB1  CBB  CBC   109.53  3.000
 TDS  CBA   CBB  CBC   112.77  3.000
 TDS  HBA2  CBA  HBA1  105.96  3.000
 TDS  HBA2  CBA  CAZ   109.37  3.000
 TDS  HBA1  CBA  CAZ   109.30  3.000
 TDS  HBA2  CBA  CBB   109.24  3.000
 TDS  HBA1  CBA  CBB   109.25  3.000
 TDS  CAZ   CBA  CBB   113.45  3.000
 TDS  HAZ2  CAZ  HAZ1  106.02  3.000
 TDS  HAZ2  CAZ  CAY   109.33  3.000
 TDS  HAZ1  CAZ  CAY   109.37  3.000
 TDS  HAZ2  CAZ  CBA   109.42  3.000
 TDS  HAZ1  CAZ  CBA   109.32  3.000
 TDS  CAY   CAZ  CBA   113.12  3.000
 TDS  HAY2  CAY  HAY1  105.98  3.000
 TDS  HAY2  CAY  CAX   109.35  3.000
 TDS  HAY1  CAY  CAX   109.23  3.000
 TDS  HAY2  CAY  CAZ   109.29  3.000
 TDS  HAY1  CAY  CAZ   109.28  3.000
 TDS  CAX   CAY  CAZ   113.44  3.000
 TDS  HAX2  CAX  HAX1  106.01  3.000
 TDS  HAX2  CAX  CAW   109.33  3.000
 TDS  HAX1  CAX  CAW   109.40  3.000
 TDS  HAX2  CAX  CAY   109.42  3.000
 TDS  HAX1  CAX  CAY   109.33  3.000
 TDS  CAW   CAX  CAY   113.10  3.000
 TDS  HAW2  CAW  HAW1  105.98  3.000
 TDS  HAW2  CAW  CAV   109.36  3.000
 TDS  HAW1  CAW  CAV   109.21  3.000
 TDS  HAW2  CAW  CAX   109.29  3.000
 TDS  HAW1  CAW  CAX   109.28  3.000
 TDS  CAV   CAW  CAX   113.45  3.000
 TDS  HAV2  CAV  HAV1  106.03  3.000
 TDS  HAV2  CAV  CAU   109.30  3.000
 TDS  HAV1  CAV  CAU   109.47  3.000
 TDS  HAV2  CAV  CAW   109.41  3.000
 TDS  HAV1  CAV  CAW   109.32  3.000
 TDS  CAU   CAV  CAW   113.07  3.000
 TDS  HAU2  CAU  HAU1  105.98  3.000
 TDS  HAU2  CAU  CAT   109.38  3.000
 TDS  HAU1  CAU  CAT   109.19  3.000
 TDS  HAU2  CAU  CAV   109.35  3.000
 TDS  HAU1  CAU  CAV   109.27  3.000
 TDS  CAT   CAU  CAV   113.41  3.000
 TDS  HAT2  CAT  HAT1  106.08  3.000
 TDS  HAT2  CAT  CAS   109.20  3.000
 TDS  HAT1  CAT  CAS   109.66  3.000
 TDS  HAT2  CAT  CAU   109.44  3.000
 TDS  HAT1  CAT  CAU   109.33  3.000
 TDS  CAS   CAT  CAU   112.91  3.000
 TDS  HAS2  CAS  HAS1  106.06  3.000
 TDS  HAS2  CAS  CAR   109.42  3.000
 TDS  HAS1  CAS  CAR   109.13  3.000
 TDS  HAS2  CAS  CAT   109.59  3.000
 TDS  HAS1  CAS  CAT   109.23  3.000
 TDS  CAR   CAS  CAT   113.16  3.000
 TDS  HAR2  CAR  HAR1  106.37  3.000
 TDS  HAR2  CAR  CAQ   109.44  3.000
 TDS  HAR1  CAR  CAQ   109.75  3.000
 TDS  HAR2  CAR  CAS   109.66  3.000
 TDS  HAR1  CAR  CAS   109.72  3.000
 TDS  CAQ   CAR  CAS   111.74  3.000
 TDS  HAQ2  CAQ  HAQ1  106.51  3.000
 TDS  HAQ2  CAQ  CAP   109.05  3.000
 TDS  HAQ1  CAQ  CAP   109.33  3.000
 TDS  HAQ2  CAQ  CAR   109.65  3.000
 TDS  HAQ1  CAQ  CAR   109.38  3.000
 TDS  CAP   CAQ  CAR   112.72  3.000
 TDS  CAH   CAP  OAO   122.13  3.000
 TDS  CAH   CAP  CAQ   126.38  3.000
 TDS  OAO   CAP  CAQ   111.47  3.000
 TDS  CAN   OAO  CAP   121.54  3.000
 TDS  CAG   CAH  CAI   116.72  3.000
 TDS  CAG   CAH  CAP   120.41  3.000
 TDS  CAI   CAH  CAP   122.87  3.000
 TDS  HAI3  CAI  HAI2  107.46  3.000
 TDS  HAI3  CAI  HAI1  107.56  3.000
 TDS  HAI2  CAI  HAI1  107.00  3.000
 TDS  HAI3  CAI  CAH   112.59  3.000
 TDS  HAI2  CAI  CAH   111.09  3.000
 TDS  HAI1  CAI  CAH   110.88  3.000
 TDS  CAF   CAG  OAC   123.79  3.000
 TDS  CAF   CAG  CAH   115.86  3.000
 TDS  OAC   CAG  CAH   120.35  3.000
 TDS  CAE   CAF  CAN   117.37  3.000
 TDS  CAE   CAF  CAG   124.40  3.000
 TDS  CAN   CAF  CAG   118.23  3.000
 TDS  CAM   CAN  CAF   123.41  3.000
 TDS  CAM   CAN  OAO   114.76  3.000
 TDS  CAF   CAN  OAO   121.82  3.000
 TDS  CAL   CAM  OBD   123.41  3.000
 TDS  CAL   CAM  CAN   117.66  3.000
 TDS  OBD   CAM  CAN   118.93  3.000
 TDS  HBD   OBD  CAM   109.70  3.000
 TDS  CAD   CAL  OAK   124.41  3.000
 TDS  CAD   CAL  CAM   120.90  3.000
 TDS  OAK   CAL  CAM   114.70  3.000
 TDS  CAJ   OAK  CAL   119.53  3.000
 TDS  HAJ3  CAJ  HAJ2  109.21  3.000
 TDS  HAJ3  CAJ  HAJ1  109.01  3.000
 TDS  HAJ2  CAJ  HAJ1  108.90  3.000
 TDS  HAJ3  CAJ  OAK   111.64  3.000
 TDS  HAJ2  CAJ  OAK   111.69  3.000
 TDS  HAJ1  CAJ  OAK   106.30  3.000
 TDS  HAD   CAD  CAE   120.29  3.000
 TDS  HAD   CAD  CAL   119.08  3.000
 TDS  CAE   CAD  CAL   120.63  3.000
 TDS  OAB   CAE  CAD   122.47  3.000
 TDS  OAB   CAE  CAF   117.50  3.000
 TDS  CAD   CAE  CAF   120.03  3.000
 TDS  CAA   OAB  CAE   119.05  3.000
 TDS  HAA3  CAA  HAA2  108.97  3.000
 TDS  HAA3  CAA  HAA1  108.70  3.000
 TDS  HAA2  CAA  HAA1  108.73  3.000
 TDS  HAA3  CAA  OAB   112.14  3.000
 TDS  HAA2  CAA  OAB   112.00  3.000
 TDS  HAA1  CAA  OAB   106.17  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
 TDS  CONST_01  CAF   CAN  OAO  CAP     0.00   0.0  0
 TDS  CONST_02  CAM   CAN  OAO  CAP   180.00   0.0  0
 TDS  CONST_03  CAF   CAG  CAH  CAP     0.00   0.0  0
 TDS  CONST_04  CAG   CAH  CAP  OAO     0.00   0.0  0
 TDS  CONST_05  CAG   CAF  CAN  OAO     0.00   0.0  0
 TDS  CONST_06  CAE   CAF  CAN  OAO   180.00   0.0  0
 TDS  CONST_07  CAL   CAM  CAN  OAO   180.00   0.0  0
 TDS  CONST_08  CAN   OAO  CAP  CAH     0.00   0.0  0
 TDS  CONST_09  CAN   CAF  CAG  CAH     0.00   0.0  0
 TDS  CONST_10  CAE   CAF  CAG  CAH   180.00   0.0  0
 TDS  CONST_11  CAM   CAN  CAF  CAG   180.00   0.0  0
 TDS  CONST_12  CAD   CAE  CAF  CAG   180.00   0.0  0
 TDS  CONST_13  CAL   CAM  CAN  CAF     0.00   0.0  0
 TDS  CONST_14  CAL   CAD  CAE  CAF     0.00   0.0  0
 TDS  CONST_15  CAD   CAE  CAF  CAN     0.00   0.0  0
 TDS  CONST_16  CAD   CAL  CAM  CAN     0.00   0.0  0
 TDS  CONST_17  CAE   CAF  CAN  CAM     0.00   0.0  0
 TDS  CONST_18  CAE   CAD  CAL  CAM     0.00   0.0  0
 TDS  CONST_19  CAN   OAO  CAP  CAQ   180.00   0.0  0
 TDS  CONST_20  CAG   CAH  CAP  CAQ   180.00   0.0  0
 TDS  CONST_21  OAC   CAG  CAH  CAP   180.00   0.0  0
 TDS  CONST_22  CAI   CAH  CAP  OAO   180.00   0.0  0
 TDS  CONST_23  OBD   CAM  CAN  OAO     0.00   0.0  0
 TDS  CONST_24  CAF   CAG  CAH  CAI   180.00   0.0  0
 TDS  CONST_25  OAB   CAE  CAF  CAG     0.00   0.0  0
 TDS  CONST_26  CAN   CAF  CAG  OAC   180.00   0.0  0
 TDS  CONST_27  CAE   CAF  CAG  OAC     0.00   0.0  0
 TDS  CONST_28  OBD   CAM  CAN  CAF   180.00   0.0  0
 TDS  CONST_29  OAB   CAE  CAF  CAN   180.00   0.0  0
 TDS  CONST_30  OAK   CAL  CAM  CAN   180.00   0.0  0
 TDS  CONST_31  CAD   CAL  CAM  OBD   180.00   0.0  0
 TDS  CONST_32  OAB   CAE  CAD  CAL   180.00   0.0  0
 TDS  CONST_33  CAE   CAD  CAL  OAK   180.00   0.0  0
 TDS  CONST_34  HAD   CAD  CAE  CAF   180.00   0.0  0
 TDS  Var_01    OAO   CAP  CAQ  CAR   -98.53  30.0  2
 TDS  Var_02    CAD   CAL  OAK  CAJ     1.26  30.0  2
 TDS  Var_03    HAI1  CAI  CAH  CAP   126.16  30.0  2
 TDS  Var_04    CAP   CAQ  CAR  CAS   178.71  30.0  3
 TDS  Var_05    HAJ1  CAJ  OAK  CAL   178.97  30.0  3
 TDS  Var_06    HAA1  CAA  OAB  CAE   179.08  30.0  3
 TDS  Var_07    CAZ   CBA  CBB  CBC   179.57  30.0  3
 TDS  Var_08    CAY   CAZ  CBA  CBB   179.66  30.0  3
 TDS  Var_09    CAX   CAY  CAZ  CBA  -179.96  30.0  3
 TDS  Var_10    CAW   CAX  CAY  CAZ   179.69  30.0  3
 TDS  Var_11    CAV   CAW  CAX  CAY  -179.85  30.0  3
 TDS  Var_12    CAU   CAV  CAW  CAX   179.50  30.0  3
 TDS  Var_13    CAT   CAU  CAV  CAW  -179.97  30.0  3
 TDS  Var_14    CAS   CAT  CAU  CAV   178.39  30.0  3
 TDS  Var_15    CAR   CAS  CAT  CAU   179.63  30.0  3
 TDS  Var_16    CAQ   CAR  CAS  CAT   175.04  30.0  3
 TDS  Var_17    HBC1  CBC  CBB  CBA   179.56  30.0  3

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
 TDS  plan-1  CAH  0.020
 TDS  plan-1  CAG  0.020
 TDS  plan-1  OAC  0.020
 TDS  plan-1  CAF  0.020
 TDS  plan-2  OAO  0.020
 TDS  plan-2  CAG  0.020
 TDS  plan-2  CAF  0.020
 TDS  plan-2  CAN  0.020
 TDS  plan-2  CAM  0.020
 TDS  plan-2  OBD  0.020
 TDS  plan-2  CAL  0.020
 TDS  plan-2  OAK  0.020
 TDS  plan-2  CAD  0.020
 TDS  plan-2  CAE  0.020
 TDS  plan-2  OAB  0.020
 TDS  plan-2  HAD  0.020

