# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 20:34:25 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: {(2R)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C[S](=O)(=O)c2ccccc2)cc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c1
#
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
 GYR  GYR  {(2R)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol  ligand  64  33  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GYR
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
 GYR  OBG   O  OS    0  -0.659  -3.7924  -0.8194  -1.6503
 GYR  SAJ   S  S     0   1.226  -4.9483  -0.1793  -1.0278
 GYR  OBF   O  OS    0  -0.661  -5.5548   0.9725  -1.6917
 GYR  CAK   C  CR6   0  -0.181  -6.2030  -1.4047  -0.7699
 GYR  CAR   C  CR16  0  -0.233  -7.5300  -1.0058  -0.6777
 GYR  CAQ   C  CR16  0  -0.241  -8.5041  -1.9682  -0.4581
 GYR  CAP   C  CR16  0  -0.234  -8.1479  -3.3052  -0.3351
 GYR  CAO   C  CR16  0  -0.241  -6.8164  -3.6891  -0.4307
 GYR  CAN   C  CR16  0  -0.233  -5.8316  -2.7375  -0.6491
 GYR  CAI   C  CH2   0  -0.713  -4.4899   0.3091   0.6478
 GYR  CAB   C  CR6   0   0.152  -3.3892   1.3198   0.5814
 GYR  CAA   C  CR16  0  -0.356  -3.6869   2.6711   0.4231
 GYR  CAF   C  CR6   0   0.133  -2.6656   3.6087   0.3474
 GYR  CAG   C  CH3   0  -0.723  -2.9808   5.0707   0.2160
 GYR  CAE   C  CR16  0  -0.439  -1.3392   3.1834   0.4217
 GYR  CAD   C  CR6   0   0.418  -1.0384   1.8331   0.5776
 GYR  CAC   C  CR16  0  -0.395  -2.0710   0.8985   0.6458
 GYR  OAH   O  O2    0  -0.471   0.2105   1.3364   0.6721
 GYR  CAL   C  CH2   0  -0.273   1.3145   2.2328   0.6097
 GYR  CAM   C  CR6   0   0.086   2.5555   1.4154   0.7935
 GYR  CAS   C  CR16  0  -0.277   3.1312   0.7481  -0.2869
 GYR  CAT   C  CR16  0  -0.270   4.2522  -0.0448  -0.1113
 GYR  CAU   C  CR6   0   0.102   4.8239  -0.1967   1.1512
 GYR  CAV   C  CR16  0  -0.310   4.2554   0.4746   2.2258
 GYR  CAW   C  CR16  0  -0.282   3.1291   1.2702   2.0499
 GYR  CAX   C  CH2   0  -0.339   6.0244  -1.0928   1.3231
 GYR  NAY   N  NT    0  -0.435   7.0322  -0.8174   0.3364
 GYR  CAZ   C  CH1   0  -0.061   7.9724  -1.8774   0.0189
 GYR  CBD   C  CH2   0  -0.169   7.3280  -3.0632  -0.6747
 GYR  OBE   O  OH1   0  -0.661   6.6503  -2.6465  -1.8362
 GYR  CBA   C  CH2   0  -0.444   9.0066  -1.1399  -0.8228
 GYR  CBB   C  CH2   0  -0.488   9.1379   0.2047  -0.1080
 GYR  CBC   C  CH2   0  -0.247   7.7680   0.4191   0.5579
 GYR  HAI1  H  HCH2  0   0.330  -5.3935   0.6993   1.1184
 GYR  HAI2  H  HCH2  0   0.329  -4.1874  -0.6011   1.1678
 GYR  HAR   H  HCR6  0   0.285  -7.8078   0.0349  -0.7785
 GYR  HAN   H  HCR6  0   0.285  -4.7950  -3.0369  -0.7274
 GYR  HAQ   H  HCR6  0   0.275  -9.5422  -1.6732  -0.3871
 GYR  HAP   H  HCR6  0   0.275  -8.9123  -4.0521  -0.1666
 GYR  HAO   H  HCR6  0   0.275  -6.5431  -4.7315  -0.3389
 GYR  HAA   H  HCR6  0   0.246  -4.7198   2.9947   0.3722
 GYR  HAC   H  HCR6  0   0.260  -1.8338  -0.1511   0.7696
 GYR  HAG1  H  HCH3  0   0.252  -3.1946   5.5103   1.1925
 GYR  HAG2  H  HCH3  0   0.245  -2.1483   5.6256  -0.2148
 GYR  HAG3  H  HCH3  0   0.246  -3.8574   5.2348  -0.4101
 GYR  HAE   H  HCR6  0   0.278  -0.5546   3.9264   0.3628
 GYR  HAL1  H  HCH2  0   0.240   1.3266   2.7490  -0.3561
 GYR  HAL2  H  HCH2  0   0.242   1.2342   2.9927   1.3938
 GYR  HAS   H  HCR6  0   0.248   2.7003   0.8562  -1.2756
 GYR  HAW   H  HCR6  0   0.251   2.7015   1.7895   2.8997
 GYR  HAT   H  HCR6  0   0.248   4.7025  -0.5554  -0.9542
 GYR  HAV   H  HCR6  0   0.247   4.6945   0.3787   3.2120
 GYR  HAX1  H  HCH2  0   0.215   6.4066  -1.0030   2.3541
 GYR  HAX2  H  HCH2  0   0.250   5.6916  -2.1287   1.2137
 GYR  HAZ   H  HCH1  0   0.198   8.4704  -2.2805   0.9209
 GYR  HBC1  H  HCH2  0   0.219   7.2262   1.2698   0.1349
 GYR  HBC2  H  HCH2  0   0.197   7.8937   0.6292   1.6304
 GYR  HBD1  H  HCH2  0   0.205   8.1258  -3.7830  -0.9018
 GYR  HBD2  H  HCH2  0   0.199   6.6482  -3.5739   0.0207
 GYR  HBA1  H  HCH2  0   0.230   9.9496  -1.6839  -0.8863
 GYR  HBA2  H  HCH2  0   0.229   8.6288  -1.0058  -1.8378
 GYR  HBE   H  HOH1  0   0.453   6.3555  -3.4336  -2.3023
 GYR  HBB1  H  HCH2  0   0.231   9.9174   0.1492   0.6530
 GYR  HBB2  H  HCH2  0   0.240   9.4062   1.0154  -0.7850

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
 GYR  OBG  SAJ   double    1.461  0.020  1.461
 GYR  SAJ  OBF   double    1.461  0.020  1.461
 GYR  SAJ  CAK   single    1.773  0.020  1.773
 GYR  SAJ  CAI   single    1.805  0.020  1.805
 GYR  CAK  CAR   aromatic  1.389  0.020  1.389
 GYR  CAK  CAN   aromatic  1.389  0.020  1.389
 GYR  CAR  CAQ   aromatic  1.387  0.020  1.387
 GYR  CAQ  CAP   aromatic  1.389  0.020  1.389
 GYR  CAP  CAO   aromatic  1.389  0.020  1.389
 GYR  CAO  CAN   aromatic  1.387  0.020  1.387
 GYR  CAI  CAB   single    1.496  0.020  1.496
 GYR  CAB  CAA   aromatic  1.393  0.020  1.393
 GYR  CAB  CAC   aromatic  1.385  0.020  1.385
 GYR  CAA  CAF   aromatic  1.389  0.020  1.389
 GYR  CAF  CAG   single    1.501  0.020  1.501
 GYR  CAF  CAE   aromatic  1.395  0.020  1.395
 GYR  CAE  CAD   aromatic  1.392  0.020  1.392
 GYR  CAD  CAC   aromatic  1.394  0.020  1.394
 GYR  CAD  OAH   single    1.347  0.020  1.347
 GYR  OAH  CAL   single    1.423  0.020  1.423
 GYR  CAL  CAM   single    1.497  0.020  1.497
 GYR  CAM  CAS   aromatic  1.394  0.020  1.394
 GYR  CAM  CAW   aromatic  1.389  0.020  1.389
 GYR  CAS  CAT   aromatic  1.384  0.020  1.384
 GYR  CAT  CAU   aromatic  1.394  0.020  1.394
 GYR  CAU  CAV   aromatic  1.389  0.020  1.389
 GYR  CAU  CAX   single    1.508  0.020  1.508
 GYR  CAV  CAW   aromatic  1.390  0.020  1.390
 GYR  CAX  NAY   single    1.437  0.020  1.437
 GYR  NAY  CAZ   single    1.452  0.020  1.452
 GYR  NAY  CBC   single    1.456  0.020  1.456
 GYR  CAZ  CBD   single    1.517  0.020  1.517
 GYR  CAZ  CBA   single    1.524  0.020  1.524
 GYR  CBD  OBE   single    1.408  0.020  1.408
 GYR  CBA  CBB   single    1.528  0.020  1.528
 GYR  CBB  CBC   single    1.538  0.020  1.538
 GYR  CAI  HAI1  single    0.970  0.020  1.090
 GYR  CAI  HAI2  single    0.970  0.020  1.090
 GYR  CAR  HAR   single    0.930  0.020  1.080
 GYR  CAN  HAN   single    0.930  0.020  1.080
 GYR  CAQ  HAQ   single    0.930  0.020  1.080
 GYR  CAP  HAP   single    0.930  0.020  1.080
 GYR  CAO  HAO   single    0.930  0.020  1.080
 GYR  CAA  HAA   single    0.930  0.020  1.080
 GYR  CAC  HAC   single    0.930  0.020  1.080
 GYR  CAG  HAG1  single    0.970  0.020  1.090
 GYR  CAG  HAG2  single    0.970  0.020  1.090
 GYR  CAG  HAG3  single    0.970  0.020  1.090
 GYR  CAE  HAE   single    0.930  0.020  1.080
 GYR  CAL  HAL1  single    0.970  0.020  1.090
 GYR  CAL  HAL2  single    0.970  0.020  1.090
 GYR  CAS  HAS   single    0.930  0.020  1.080
 GYR  CAW  HAW   single    0.930  0.020  1.080
 GYR  CAT  HAT   single    0.930  0.020  1.080
 GYR  CAV  HAV   single    0.930  0.020  1.080
 GYR  CAX  HAX1  single    0.970  0.020  1.090
 GYR  CAX  HAX2  single    0.970  0.020  1.090
 GYR  CAZ  HAZ   single    0.970  0.020  1.090
 GYR  CBC  HBC1  single    0.970  0.020  1.090
 GYR  CBC  HBC2  single    0.970  0.020  1.090
 GYR  CBD  HBD1  single    0.970  0.020  1.090
 GYR  CBD  HBD2  single    0.970  0.020  1.090
 GYR  CBA  HBA1  single    0.970  0.020  1.090
 GYR  CBA  HBA2  single    0.970  0.020  1.090
 GYR  OBE  HBE   single    0.850  0.020  0.980
 GYR  CBB  HBB1  single    0.970  0.020  1.090
 GYR  CBB  HBB2  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
 GYR  CAI   SAJ  CAK   103.41  3.000
 GYR  CAI   SAJ  OBF   108.30  3.000
 GYR  CAK   SAJ  OBF   108.49  3.000
 GYR  CAI   SAJ  OBG   108.26  3.000
 GYR  CAK   SAJ  OBG   108.61  3.000
 GYR  OBF   SAJ  OBG   118.70  3.000
 GYR  CAN   CAK  CAR   121.69  3.000
 GYR  CAN   CAK  SAJ   119.13  3.000
 GYR  CAR   CAK  SAJ   119.17  3.000
 GYR  HAR   CAR  CAQ   120.13  3.000
 GYR  HAR   CAR  CAK   121.03  3.000
 GYR  CAQ   CAR  CAK   118.84  3.000
 GYR  HAQ   CAQ  CAP   120.19  3.000
 GYR  HAQ   CAQ  CAR   119.69  3.000
 GYR  CAP   CAQ  CAR   120.12  3.000
 GYR  HAP   CAP  CAO   119.81  3.000
 GYR  HAP   CAP  CAQ   119.81  3.000
 GYR  CAO   CAP  CAQ   120.38  3.000
 GYR  HAO   CAO  CAN   119.69  3.000
 GYR  HAO   CAO  CAP   120.18  3.000
 GYR  CAN   CAO  CAP   120.13  3.000
 GYR  HAN   CAN  CAO   120.13  3.000
 GYR  HAN   CAN  CAK   121.03  3.000
 GYR  CAO   CAN  CAK   118.84  3.000
 GYR  HAI2  CAI  HAI1  108.80  3.000
 GYR  HAI2  CAI  CAB   112.39  3.000
 GYR  HAI1  CAI  CAB   112.77  3.000
 GYR  HAI2  CAI  SAJ   106.69  3.000
 GYR  HAI1  CAI  SAJ   106.67  3.000
 GYR  CAB   CAI  SAJ   109.18  3.000
 GYR  CAC   CAB  CAA   120.25  3.000
 GYR  CAC   CAB  CAI   119.52  3.000
 GYR  CAA   CAB  CAI   120.22  3.000
 GYR  HAA   CAA  CAF   119.80  3.000
 GYR  HAA   CAA  CAB   119.92  3.000
 GYR  CAF   CAA  CAB   120.27  3.000
 GYR  CAE   CAF  CAG   120.08  3.000
 GYR  CAE   CAF  CAA   119.38  3.000
 GYR  CAG   CAF  CAA   120.52  3.000
 GYR  HAG3  CAG  HAG2  108.11  3.000
 GYR  HAG3  CAG  HAG1  107.20  3.000
 GYR  HAG2  CAG  HAG1  107.35  3.000
 GYR  HAG3  CAG  CAF   111.46  3.000
 GYR  HAG2  CAG  CAF   111.73  3.000
 GYR  HAG1  CAG  CAF   110.78  3.000
 GYR  HAE   CAE  CAD   121.02  3.000
 GYR  HAE   CAE  CAF   118.50  3.000
 GYR  CAD   CAE  CAF   120.48  3.000
 GYR  OAH   CAD  CAC   115.85  3.000
 GYR  OAH   CAD  CAE   124.45  3.000
 GYR  CAC   CAD  CAE   119.71  3.000
 GYR  HAC   CAC  CAD   119.53  3.000
 GYR  HAC   CAC  CAB   120.55  3.000
 GYR  CAD   CAC  CAB   119.91  3.000
 GYR  CAL   OAH  CAD   118.93  3.000
 GYR  HAL2  CAL  HAL1  107.77  3.000
 GYR  HAL2  CAL  CAM   110.60  3.000
 GYR  HAL1  CAL  CAM   110.88  3.000
 GYR  HAL2  CAL  OAH   110.41  3.000
 GYR  HAL1  CAL  OAH   110.12  3.000
 GYR  CAM   CAL  OAH   107.08  3.000
 GYR  CAW   CAM  CAS   118.72  3.000
 GYR  CAW   CAM  CAL   120.69  3.000
 GYR  CAS   CAM  CAL   120.55  3.000
 GYR  HAS   CAS  CAT   119.65  3.000
 GYR  HAS   CAS  CAM   119.67  3.000
 GYR  CAT   CAS  CAM   120.68  3.000
 GYR  HAT   CAT  CAU   118.86  3.000
 GYR  HAT   CAT  CAS   120.52  3.000
 GYR  CAU   CAT  CAS   120.62  3.000
 GYR  CAX   CAU  CAV   121.67  3.000
 GYR  CAX   CAU  CAT   119.63  3.000
 GYR  CAV   CAU  CAT   118.69  3.000
 GYR  HAV   CAV  CAW   119.61  3.000
 GYR  HAV   CAV  CAU   119.70  3.000
 GYR  CAW   CAV  CAU   120.70  3.000
 GYR  HAW   CAW  CAV   119.65  3.000
 GYR  HAW   CAW  CAM   119.76  3.000
 GYR  CAV   CAW  CAM   120.59  3.000
 GYR  HAX2  CAX  HAX1  106.02  3.000
 GYR  HAX2  CAX  NAY   109.05  3.000
 GYR  HAX1  CAX  NAY   112.52  3.000
 GYR  HAX2  CAX  CAU   108.02  3.000
 GYR  HAX1  CAX  CAU   109.51  3.000
 GYR  NAY   CAX  CAU   111.48  3.000
 GYR  CBC   NAY  CAZ   109.03  3.000
 GYR  CBC   NAY  CAX   114.38  3.000
 GYR  CAZ   NAY  CAX   117.66  3.000
 GYR  HAZ   CAZ  CBA   108.73  3.000
 GYR  HAZ   CAZ  CBD   106.21  3.000
 GYR  CBA   CAZ  CBD   114.45  3.000
 GYR  HAZ   CAZ  NAY   112.28  3.000
 GYR  CBA   CAZ  NAY   101.94  3.000
 GYR  CBD   CAZ  NAY   113.30  3.000
 GYR  HBD2  CBD  HBD1  106.01  3.000
 GYR  HBD2  CBD  OBE   111.22  3.000
 GYR  HBD1  CBD  OBE   111.90  3.000
 GYR  HBD2  CBD  CAZ   109.68  3.000
 GYR  HBD1  CBD  CAZ   107.36  3.000
 GYR  OBE   CBD  CAZ   110.50  3.000
 GYR  HBE   OBE  CBD   107.78  3.000
 GYR  HBA2  CBA  HBA1  107.85  3.000
 GYR  HBA2  CBA  CBB   110.89  3.000
 GYR  HBA1  CBA  CBB   113.06  3.000
 GYR  HBA2  CBA  CAZ   109.77  3.000
 GYR  HBA1  CBA  CAZ   112.19  3.000
 GYR  CBB   CBA  CAZ   103.05  3.000
 GYR  HBB2  CBB  HBB1  107.18  3.000
 GYR  HBB2  CBB  CBC   112.61  3.000
 GYR  HBB1  CBB  CBC   109.97  3.000
 GYR  HBB2  CBB  CBA   112.65  3.000
 GYR  HBB1  CBB  CBA   110.06  3.000
 GYR  CBC   CBB  CBA   104.39  3.000
 GYR  HBC2  CBC  HBC1  106.57  3.000
 GYR  HBC2  CBC  CBB   110.29  3.000
 GYR  HBC1  CBC  CBB   112.47  3.000
 GYR  HBC2  CBC  NAY   111.62  3.000
 GYR  HBC1  CBC  NAY   110.57  3.000
 GYR  CBB   CBC  NAY   105.42  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
 GYR  CONST_01  CAP   CAQ  CAR  CAK     0.00   0.0  0
 GYR  CONST_02  CAP   CAO  CAN  CAK     0.00   0.0  0
 GYR  CONST_03  CAO   CAN  CAK  CAR     0.00   0.0  0
 GYR  CONST_04  CAO   CAP  CAQ  CAR     0.00   0.0  0
 GYR  CONST_05  CAN   CAK  CAR  CAQ     0.00   0.0  0
 GYR  CONST_06  CAN   CAO  CAP  CAQ     0.00   0.0  0
 GYR  CONST_07  CAE   CAF  CAA  CAB     0.00   0.0  0
 GYR  CONST_08  CAE   CAD  CAC  CAB     0.00   0.0  0
 GYR  CONST_09  CAD   CAC  CAB  CAA     0.00   0.0  0
 GYR  CONST_10  CAD   CAE  CAF  CAA     0.00   0.0  0
 GYR  CONST_11  CAC   CAB  CAA  CAF     0.00   0.0  0
 GYR  CONST_12  CAC   CAD  CAE  CAF     0.00   0.0  0
 GYR  CONST_13  CAU   CAT  CAS  CAM     0.00   0.0  0
 GYR  CONST_14  CAU   CAV  CAW  CAM     0.00   0.0  0
 GYR  CONST_15  CAV   CAW  CAM  CAS     0.00   0.0  0
 GYR  CONST_16  CAV   CAU  CAT  CAS     0.00   0.0  0
 GYR  CONST_17  CAW   CAM  CAS  CAT     0.00   0.0  0
 GYR  CONST_18  CAW   CAV  CAU  CAT     0.00   0.0  0
 GYR  CONST_19  CAQ   CAR  CAK  SAJ   180.00   0.0  0
 GYR  CONST_20  CAO   CAN  CAK  SAJ   180.00   0.0  0
 GYR  CONST_21  CAF   CAA  CAB  CAI   180.00   0.0  0
 GYR  CONST_22  CAD   CAC  CAB  CAI   180.00   0.0  0
 GYR  CONST_23  CAG   CAF  CAA  CAB   180.00   0.0  0
 GYR  CONST_24  OAH   CAD  CAC  CAB   180.00   0.0  0
 GYR  CONST_25  OAH   CAD  CAE  CAF   180.00   0.0  0
 GYR  CONST_26  CAD   CAE  CAF  CAG   180.00   0.0  0
 GYR  CONST_27  CAT   CAS  CAM  CAL   180.00   0.0  0
 GYR  CONST_28  CAV   CAW  CAM  CAL   180.00   0.0  0
 GYR  CONST_29  CAX   CAU  CAT  CAS   180.00   0.0  0
 GYR  CONST_30  CAX   CAU  CAV  CAW   180.00   0.0  0
 GYR  CONST_31  HAQ   CAQ  CAR  CAK   180.00   0.0  0
 GYR  CONST_32  HAO   CAO  CAN  CAK   180.00   0.0  0
 GYR  CONST_33  HAN   CAN  CAK  CAR   180.00   0.0  0
 GYR  CONST_34  HAP   CAP  CAQ  CAR   180.00   0.0  0
 GYR  CONST_35  HAR   CAR  CAQ  CAP   180.00   0.0  0
 GYR  CONST_36  HAC   CAC  CAB  CAA   180.00   0.0  0
 GYR  CONST_37  HAE   CAE  CAF  CAA   180.00   0.0  0
 GYR  CONST_38  HAA   CAA  CAF  CAE   180.00   0.0  0
 GYR  CONST_39  HAT   CAT  CAS  CAM   180.00   0.0  0
 GYR  CONST_40  HAV   CAV  CAW  CAM   180.00   0.0  0
 GYR  CONST_41  HAW   CAW  CAM  CAS   180.00   0.0  0
 GYR  CONST_42  HAS   CAS  CAT  CAU   180.00   0.0  0
 GYR  Var_01    CBA   CBB  CBC  NAY     6.44  30.0  1
 GYR  Var_02    CBB   CBC  NAY  CAZ    19.37  30.0  1
 GYR  Var_03    CBC   CBB  CBA  CAZ   -28.12  30.0  1
 GYR  Var_04    NAY   CAX  CAU  CAT    48.49  30.0  2
 GYR  Var_05    CAZ   NAY  CAX  CAU  -156.26  30.0  3
 GYR  Var_06    CAR   CAK  SAJ  OBG  -155.81  30.0  2
 GYR  Var_07    CAA   CAB  CAI  SAJ    85.60  30.0  2
 GYR  Var_08    CAB   CAI  SAJ  CAK   178.03  30.0  3
 GYR  Var_09    CAM   CAL  OAH  CAD   177.83  30.0  3
 GYR  Var_10    CAS   CAM  CAL  OAH    83.26  30.0  2
 GYR  Var_11    HAG1  CAG  CAF  CAA    82.79  30.0  2

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
 GYR  chir_01  CAZ  NAY  CBD  CBA  negativ

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
 GYR  plan-1  SAJ  0.020
 GYR  plan-1  CAK  0.020
 GYR  plan-1  CAR  0.020
 GYR  plan-1  CAQ  0.020
 GYR  plan-1  CAP  0.020
 GYR  plan-1  CAO  0.020
 GYR  plan-1  CAN  0.020
 GYR  plan-1  HAR  0.020
 GYR  plan-1  HAN  0.020
 GYR  plan-1  HAQ  0.020
 GYR  plan-1  HAP  0.020
 GYR  plan-1  HAO  0.020
 GYR  plan-2  CAI  0.020
 GYR  plan-2  CAB  0.020
 GYR  plan-2  CAA  0.020
 GYR  plan-2  CAF  0.020
 GYR  plan-2  CAG  0.020
 GYR  plan-2  CAE  0.020
 GYR  plan-2  CAD  0.020
 GYR  plan-2  CAC  0.020
 GYR  plan-2  OAH  0.020
 GYR  plan-2  HAA  0.020
 GYR  plan-2  HAC  0.020
 GYR  plan-2  HAE  0.020
 GYR  plan-3  CAL  0.020
 GYR  plan-3  CAM  0.020
 GYR  plan-3  CAS  0.020
 GYR  plan-3  CAT  0.020
 GYR  plan-3  CAU  0.020
 GYR  plan-3  CAV  0.020
 GYR  plan-3  CAW  0.020
 GYR  plan-3  CAX  0.020
 GYR  plan-3  HAS  0.020
 GYR  plan-3  HAW  0.020
 GYR  plan-3  HAT  0.020
 GYR  plan-3  HAV  0.020

