# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 02:42:36 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: 4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(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
 Y01  Y01  '4-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid'  ligand  84  35  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Y01
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
 Y01  CAA   C  CH3    0  -0.659  -10.8892  -0.2507  -1.2222
 Y01  CBA   C  CH1    0  -0.230  -10.6384  -0.1130   0.2767
 Y01  CAB   C  CH3    0  -0.652  -11.6629  -0.9248   1.0639
 Y01  CAN   C  CH2    0  -0.393   -9.2205  -0.5350   0.6658
 Y01  CAJ   C  CH2    0  -0.430   -8.1027   0.2889   0.0370
 Y01  CAO   C  CH2    0  -0.406   -6.7232  -0.1718   0.4978
 Y01  CBB   C  CH1    0  -0.234   -5.5412   0.5484  -0.1665
 Y01  CAC   C  CH3    0  -0.671   -5.5143   2.0171   0.2466
 Y01  CBE   C  CH1    0  -0.161   -4.2344  -0.1947   0.1461
 Y01  CAP   C  CH2    0  -0.446   -4.2490  -1.6496  -0.3969
 Y01  CAQ   C  CH2    0  -0.446   -2.7956  -2.0134  -0.7582
 Y01  CBG   C  CH1    0  -0.180   -1.9879  -0.8532  -0.1906
 Y01  CBI   C  CT     0  -0.056   -2.8938   0.3730  -0.3859
 Y01  CAE   C  CH3    0  -0.688   -3.0307   0.7582  -1.8627
 Y01  CAU   C  CH2    0  -0.407   -2.2677   1.5085   0.4270
 Y01  CAS   C  CH2    0  -0.448   -0.8154   1.7615   0.0172
 Y01  CBF   C  CH1    0  -0.178    0.0760   0.5162   0.0887
 Y01  CBD   C  CH1    0  -0.239   -0.5512  -0.6735  -0.6522
 Y01  CAK   C  CH2    0  -0.452    0.2543  -1.9394  -0.3807
 Y01  CAI   C  C1     0  -0.328    1.7282  -1.7110  -0.4077
 Y01  CAZ   C  C      0   0.208    2.3152  -0.5154  -0.4136
 Y01  CAV   C  CH2    0  -0.538    3.8164  -0.4123  -0.5018
 Y01  CBH   C  CT     0  -0.131    1.5381   0.7882  -0.3481
 Y01  CAD   C  CH3    0  -0.673    1.6061   1.4672  -1.7254
 Y01  CAT   C  CH2    0  -0.435    2.2040   1.6952   0.7100
 Y01  CAR   C  CH2    0  -0.468    3.7136   1.8435   0.5585
 Y01  CBC   C  CH1    0   0.070    4.3726   0.4798   0.5996
 Y01  OAW   O  O2     0  -0.483    5.7852   0.6779   0.4284
 Y01  CAY   C  C      0   0.603    6.6342  -0.2411   0.8853
 Y01  OAG   O  O      0  -0.458    6.2828  -1.2429   1.4587
 Y01  CAM   C  CH2    0  -0.581    8.0591   0.1365   0.5827
 Y01  CAL   C  CH2    0  -0.585    9.0828  -0.7876   1.2130
 Y01  CAX   C  C      0   0.420   10.5476  -0.4274   0.9039
 Y01  OAH   O  OC    -1  -0.629   11.4049  -1.2037   1.3733
 Y01  OAF   O  O      0  -0.607   10.7665   0.5953   0.2255
 Y01  HAA1  H  HCH3   0   0.227  -10.2415   0.3984  -1.8120
 Y01  HAA2  H  HCH3   0   0.210  -10.7165  -1.2790  -1.5515
 Y01  HAA3  H  HCH3   0   0.224  -11.9199   0.0068  -1.4722
 Y01  HBA   H  HCH1   0   0.207  -10.7632   0.9426   0.5480
 Y01  HAB1  H  HCH3   0   0.211  -11.5665  -1.9913   0.8442
 Y01  HAB2  H  HCH3   0   0.222  -11.5312  -0.7974   2.1401
 Y01  HAB3  H  HCH3   0   0.223  -12.6840  -0.6289   0.8169
 Y01  HAN1  H  HCH2   0   0.211   -9.1252  -0.4822   1.7564
 Y01  HAN2  H  HCH2   0   0.201   -9.0836  -1.5916   0.4036
 Y01  HAJ1  H  HCH2   0   0.211   -8.1505   0.2146  -1.0541
 Y01  HAJ2  H  HCH2   0   0.211   -8.2593   1.3447   0.2781
 Y01  HAO1  H  HCH2   0   0.202   -6.6423  -0.0604   1.5863
 Y01  HAO2  H  HCH2   0   0.228   -6.6526  -1.2458   0.3039
 Y01  HBB   H  HCH1   0   0.201   -5.6983   0.5012  -1.2526
 Y01  HAC1  H  HCH3   0   0.228   -4.7828   2.5895  -0.3216
 Y01  HAC2  H  HCH3   0   0.232   -6.4809   2.4948   0.0841
 Y01  HAC3  H  HCH3   0   0.211   -5.2656   2.1226   1.3054
 Y01  HBE   H  HCH1   0   0.201   -4.1385  -0.2346   1.2405
 Y01  HAP1  H  HCH2   0   0.229   -4.6583  -2.3403   0.3407
 Y01  HAP2  H  HCH2   0   0.218   -4.9006  -1.7147  -1.2724
 Y01  HAQ1  H  HCH2   0   0.229   -2.4939  -2.9747  -0.3395
 Y01  HAQ2  H  HCH2   0   0.216   -2.6602  -2.0881  -1.8407
 Y01  HBG   H  HCH1   0   0.204   -1.9324  -1.0112   0.8989
 Y01  HBD   H  HCH1   0   0.214   -0.5338  -0.4784  -1.7320
 Y01  HAE1  H  HCH3   0   0.231   -3.7051   1.6074  -1.9833
 Y01  HAE2  H  HCH3   0   0.231   -2.0804   1.0429  -2.3137
 Y01  HAE3  H  HCH3   0   0.231   -3.4348  -0.0571  -2.4650
 Y01  HAU1  H  HCH2   0   0.225   -2.8260   2.4412   0.3276
 Y01  HAU2  H  HCH2   0   0.206   -2.3101   1.2402   1.4894
 Y01  HAS1  H  HCH2   0   0.220   -0.8049   2.1673  -0.9968
 Y01  HAS2  H  HCH2   0   0.233   -0.4029   2.5481   0.6544
 Y01  HBF   H  HCH1   0   0.204    0.1248   0.2166   1.1466
 Y01  HAK1  H  HCH2   0   0.223   -0.0287  -2.3541   0.5965
 Y01  HAK2  H  HCH2   0   0.238   -0.0033  -2.7167  -1.1069
 Y01  HAI   H  H      0   0.222    2.3570  -2.5974  -0.4321
 Y01  HAV1  H  HCH2   0   0.254    4.2537  -1.4107  -0.4480
 Y01  HAV2  H  HCH2   0   0.238    4.1101   0.0114  -1.4691
 Y01  HBC   H  HCH1   0   0.234    4.1861   0.0193   1.5747
 Y01  HAD1  H  HCH3   0   0.229    1.2149   2.4846  -1.6888
 Y01  HAD2  H  HCH3   0   0.235    2.6311   1.5366  -2.0905
 Y01  HAD3  H  HCH3   0   0.233    1.0356   0.9120  -2.4715
 Y01  HAT1  H  HCH2   0   0.240    1.7510   2.6881   0.6798
 Y01  HAT2  H  HCH2   0   0.226    1.9891   1.2892   1.7050
 Y01  HAR1  H  HCH2   0   0.230    3.9597   2.3485  -0.3805
 Y01  HAR2  H  HCH2   0   0.247    4.0990   2.4704   1.3662
 Y01  HAM1  H  HCH2   0   0.267    8.1700   0.1513  -0.5057
 Y01  HAM2  H  HCH2   0   0.262    8.2179   1.1700   0.8991
 Y01  HAL1  H  HCH2   0   0.232    8.9592  -0.7973   2.3004
 Y01  HAL2  H  HCH2   0   0.231    8.9091  -1.8195   0.8954

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
 Y01  CAA  CBA   single  1.526  0.020  1.526
 Y01  CBA  CAB   single  1.526  0.020  1.526
 Y01  CBA  CAN   single  1.530  0.020  1.530
 Y01  CAN  CAJ   single  1.524  0.020  1.524
 Y01  CAJ  CAO   single  1.526  0.020  1.526
 Y01  CAO  CBB   single  1.535  0.020  1.535
 Y01  CBB  CAC   single  1.526  0.020  1.526
 Y01  CBB  CBE   single  1.535  0.020  1.535
 Y01  CBE  CAP   single  1.553  0.020  1.553
 Y01  CBE  CBI   single  1.550  0.020  1.550
 Y01  CAP  CAQ   single  1.541  0.020  1.541
 Y01  CAQ  CBG   single  1.523  0.020  1.523
 Y01  CBG  CBI   single  1.537  0.020  1.537
 Y01  CBG  CBD   single  1.520  0.020  1.520
 Y01  CBI  CAE   single  1.532  0.020  1.532
 Y01  CBI  CAU   single  1.530  0.020  1.530
 Y01  CAU  CAS   single  1.530  0.020  1.530
 Y01  CAS  CBF   single  1.533  0.020  1.533
 Y01  CBF  CBD   single  1.536  0.020  1.536
 Y01  CBF  CBH   single  1.550  0.020  1.550
 Y01  CBD  CAK   single  1.525  0.020  1.525
 Y01  CAK  CAI   single  1.492  0.020  1.492
 Y01  CAI  CAZ   double  1.332  0.020  1.332
 Y01  CAZ  CAV   single  1.507  0.020  1.507
 Y01  CAZ  CBH   single  1.519  0.020  1.519
 Y01  CAV  CBC   single  1.523  0.020  1.523
 Y01  CBH  CAD   single  1.537  0.020  1.537
 Y01  CBH  CAT   single  1.545  0.020  1.545
 Y01  CAT  CAR   single  1.524  0.020  1.524
 Y01  CAR  CBC   single  1.515  0.020  1.515
 Y01  CBC  OAW   single  1.437  0.020  1.437
 Y01  OAW  CAY   single  1.332  0.020  1.332
 Y01  CAY  OAG   double  1.207  0.020  1.207
 Y01  CAY  CAM   single  1.505  0.020  1.505
 Y01  CAM  CAL   single  1.516  0.020  1.516
 Y01  CAL  CAX   single  1.540  0.020  1.540
 Y01  CAX  OAH   deloc   1.248  0.020  1.248
 Y01  CAX  OAF   deloc   1.247  0.020  1.247
 Y01  CAA  HAA1  single  0.970  0.020  1.090
 Y01  CAA  HAA2  single  0.970  0.020  1.090
 Y01  CAA  HAA3  single  0.970  0.020  1.090
 Y01  CBA  HBA   single  0.970  0.020  1.090
 Y01  CAB  HAB1  single  0.970  0.020  1.090
 Y01  CAB  HAB2  single  0.970  0.020  1.090
 Y01  CAB  HAB3  single  0.970  0.020  1.090
 Y01  CAN  HAN1  single  0.970  0.020  1.090
 Y01  CAN  HAN2  single  0.970  0.020  1.090
 Y01  CAJ  HAJ1  single  0.970  0.020  1.090
 Y01  CAJ  HAJ2  single  0.970  0.020  1.090
 Y01  CAO  HAO1  single  0.970  0.020  1.090
 Y01  CAO  HAO2  single  0.970  0.020  1.090
 Y01  CBB  HBB   single  0.970  0.020  1.090
 Y01  CAC  HAC1  single  0.970  0.020  1.090
 Y01  CAC  HAC2  single  0.970  0.020  1.090
 Y01  CAC  HAC3  single  0.970  0.020  1.090
 Y01  CBE  HBE   single  0.970  0.020  1.090
 Y01  CAP  HAP1  single  0.970  0.020  1.090
 Y01  CAP  HAP2  single  0.970  0.020  1.090
 Y01  CAQ  HAQ1  single  0.970  0.020  1.090
 Y01  CAQ  HAQ2  single  0.970  0.020  1.090
 Y01  CBG  HBG   single  0.970  0.020  1.090
 Y01  CBD  HBD   single  0.970  0.020  1.090
 Y01  CAE  HAE1  single  0.970  0.020  1.090
 Y01  CAE  HAE2  single  0.970  0.020  1.090
 Y01  CAE  HAE3  single  0.970  0.020  1.090
 Y01  CAU  HAU1  single  0.970  0.020  1.090
 Y01  CAU  HAU2  single  0.970  0.020  1.090
 Y01  CAS  HAS1  single  0.970  0.020  1.090
 Y01  CAS  HAS2  single  0.970  0.020  1.090
 Y01  CBF  HBF   single  0.970  0.020  1.090
 Y01  CAK  HAK1  single  0.970  0.020  1.090
 Y01  CAK  HAK2  single  0.970  0.020  1.090
 Y01  CAI  HAI   single  0.930  0.020  1.080
 Y01  CAV  HAV1  single  0.970  0.020  1.090
 Y01  CAV  HAV2  single  0.970  0.020  1.090
 Y01  CBC  HBC   single  0.970  0.020  1.090
 Y01  CAD  HAD1  single  0.970  0.020  1.090
 Y01  CAD  HAD2  single  0.970  0.020  1.090
 Y01  CAD  HAD3  single  0.970  0.020  1.090
 Y01  CAT  HAT1  single  0.970  0.020  1.090
 Y01  CAT  HAT2  single  0.970  0.020  1.090
 Y01  CAR  HAR1  single  0.970  0.020  1.090
 Y01  CAR  HAR2  single  0.970  0.020  1.090
 Y01  CAM  HAM1  single  0.970  0.020  1.090
 Y01  CAM  HAM2  single  0.970  0.020  1.090
 Y01  CAL  HAL1  single  0.970  0.020  1.090
 Y01  CAL  HAL2  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
 Y01  HAA3  CAA  HAA2  107.58  3.000
 Y01  HAA3  CAA  HAA1  107.26  3.000
 Y01  HAA2  CAA  HAA1  107.64  3.000
 Y01  HAA3  CAA  CBA   111.04  3.000
 Y01  HAA2  CAA  CBA   110.77  3.000
 Y01  HAA1  CAA  CBA   112.33  3.000
 Y01  HBA   CBA  CAN   107.94  3.000
 Y01  HBA   CBA  CAB   107.94  3.000
 Y01  CAN   CBA  CAB   110.15  3.000
 Y01  HBA   CBA  CAA   108.12  3.000
 Y01  CAN   CBA  CAA   112.17  3.000
 Y01  CAB   CBA  CAA   110.39  3.000
 Y01  HAB3  CAB  HAB2  107.72  3.000
 Y01  HAB3  CAB  HAB1  107.55  3.000
 Y01  HAB2  CAB  HAB1  107.54  3.000
 Y01  HAB3  CAB  CBA   111.54  3.000
 Y01  HAB2  CAB  CBA   111.44  3.000
 Y01  HAB1  CAB  CBA   110.86  3.000
 Y01  HAN2  CAN  HAN1  105.86  3.000
 Y01  HAN2  CAN  CAJ   109.29  3.000
 Y01  HAN1  CAN  CAJ   108.70  3.000
 Y01  HAN2  CAN  CBA   108.69  3.000
 Y01  HAN1  CAN  CBA   108.69  3.000
 Y01  CAJ   CAN  CBA   115.20  3.000
 Y01  HAJ2  CAJ  HAJ1  106.19  3.000
 Y01  HAJ2  CAJ  CAO   110.74  3.000
 Y01  HAJ1  CAJ  CAO   108.67  3.000
 Y01  HAJ2  CAJ  CAN   109.01  3.000
 Y01  HAJ1  CAJ  CAN   110.02  3.000
 Y01  CAO   CAJ  CAN   112.04  3.000
 Y01  HAO2  CAO  HAO1  105.72  3.000
 Y01  HAO2  CAO  CBB   109.53  3.000
 Y01  HAO1  CAO  CBB   108.96  3.000
 Y01  HAO2  CAO  CAJ   107.54  3.000
 Y01  HAO1  CAO  CAJ   109.61  3.000
 Y01  CBB   CAO  CAJ   115.08  3.000
 Y01  HBB   CBB  CBE   107.60  3.000
 Y01  HBB   CBB  CAC   108.16  3.000
 Y01  CBE   CBB  CAC   113.31  3.000
 Y01  HBB   CBB  CAO   107.31  3.000
 Y01  CBE   CBB  CAO   109.88  3.000
 Y01  CAC   CBB  CAO   110.36  3.000
 Y01  HAC3  CAC  HAC2  107.69  3.000
 Y01  HAC3  CAC  HAC1  107.58  3.000
 Y01  HAC2  CAC  HAC1  106.70  3.000
 Y01  HAC3  CAC  CBB   111.05  3.000
 Y01  HAC2  CAC  CBB   111.45  3.000
 Y01  HAC1  CAC  CBB   112.11  3.000
 Y01  HBE   CBE  CBI   106.23  3.000
 Y01  HBE   CBE  CAP   108.36  3.000
 Y01  CBI   CBE  CAP   103.37  3.000
 Y01  HBE   CBE  CBB   107.13  3.000
 Y01  CBI   CBE  CBB   119.27  3.000
 Y01  CAP   CBE  CBB   111.98  3.000
 Y01  HAP2  CAP  HAP1  106.28  3.000
 Y01  HAP2  CAP  CAQ   111.12  3.000
 Y01  HAP1  CAP  CAQ   111.29  3.000
 Y01  HAP2  CAP  CBE   109.96  3.000
 Y01  HAP1  CAP  CBE   111.13  3.000
 Y01  CAQ   CAP  CBE   107.11  3.000
 Y01  HAQ2  CAQ  HAQ1  106.59  3.000
 Y01  HAQ2  CAQ  CBG   110.81  3.000
 Y01  HAQ1  CAQ  CBG   112.42  3.000
 Y01  HAQ2  CAQ  CAP   111.41  3.000
 Y01  HAQ1  CAQ  CAP   112.26  3.000
 Y01  CBG   CAQ  CAP   103.47  3.000
 Y01  HBG   CBG  CBD   105.64  3.000
 Y01  HBG   CBG  CBI   105.64  3.000
 Y01  CBD   CBG  CBI   115.11  3.000
 Y01  HBG   CBG  CAQ   106.60  3.000
 Y01  CBD   CBG  CAQ   118.56  3.000
 Y01  CBI   CBG  CAQ   104.34  3.000
 Y01  CAU   CBI  CAE   111.22  3.000
 Y01  CAU   CBI  CBG   106.46  3.000
 Y01  CAE   CBI  CBG   112.07  3.000
 Y01  CAU   CBI  CBE   116.32  3.000
 Y01  CAE   CBI  CBE   110.21  3.000
 Y01  CBG   CBI  CBE   100.02  3.000
 Y01  HAE3  CAE  HAE2  106.84  3.000
 Y01  HAE3  CAE  HAE1  106.95  3.000
 Y01  HAE2  CAE  HAE1  106.86  3.000
 Y01  HAE3  CAE  CBI   112.16  3.000
 Y01  HAE2  CAE  CBI   112.74  3.000
 Y01  HAE1  CAE  CBI   110.94  3.000
 Y01  HAU2  CAU  HAU1  106.12  3.000
 Y01  HAU2  CAU  CAS   109.67  3.000
 Y01  HAU1  CAU  CAS   108.65  3.000
 Y01  HAU2  CAU  CBI   108.49  3.000
 Y01  HAU1  CAU  CBI   112.11  3.000
 Y01  CAS   CAU  CBI   111.64  3.000
 Y01  HAS2  CAS  HAS1  105.67  3.000
 Y01  HAS2  CAS  CBF   109.75  3.000
 Y01  HAS1  CAS  CBF   109.84  3.000
 Y01  HAS2  CAS  CAU   108.72  3.000
 Y01  HAS1  CAS  CAU   108.61  3.000
 Y01  CBF   CAS  CAU   113.90  3.000
 Y01  HBF   CBF  CBH   106.07  3.000
 Y01  HBF   CBF  CBD   105.72  3.000
 Y01  CBH   CBF  CBD   112.66  3.000
 Y01  HBF   CBF  CAS   106.96  3.000
 Y01  CBH   CBF  CAS   113.13  3.000
 Y01  CBD   CBF  CAS   111.68  3.000
 Y01  HBD   CBD  CAK   108.33  3.000
 Y01  HBD   CBD  CBF   109.30  3.000
 Y01  CAK   CBD  CBF   109.98  3.000
 Y01  HBD   CBD  CBG   109.56  3.000
 Y01  CAK   CBD  CBG   110.32  3.000
 Y01  CBF   CBD  CBG   109.34  3.000
 Y01  HAK2  CAK  HAK1  105.16  3.000
 Y01  HAK2  CAK  CAI   109.23  3.000
 Y01  HAK1  CAK  CAI   109.17  3.000
 Y01  HAK2  CAK  CBD   110.32  3.000
 Y01  HAK1  CAK  CBD   109.61  3.000
 Y01  CAI   CAK  CBD   113.05  3.000
 Y01  HAI   CAI  CAZ   118.48  3.000
 Y01  HAI   CAI  CAK   116.56  3.000
 Y01  CAZ   CAI  CAK   124.96  3.000
 Y01  CBH   CAZ  CAV   116.96  3.000
 Y01  CBH   CAZ  CAI   123.00  3.000
 Y01  CAV   CAZ  CAI   120.03  3.000
 Y01  HAV2  CAV  HAV1  106.85  3.000
 Y01  HAV2  CAV  CBC   108.30  3.000
 Y01  HAV1  CAV  CBC   110.73  3.000
 Y01  HAV2  CAV  CAZ   110.18  3.000
 Y01  HAV1  CAV  CAZ   109.49  3.000
 Y01  CBC   CAV  CAZ   111.19  3.000
 Y01  CAT   CBH  CAD   109.59  3.000
 Y01  CAT   CBH  CAZ   108.24  3.000
 Y01  CAD   CBH  CAZ   108.53  3.000
 Y01  CAT   CBH  CBF   108.46  3.000
 Y01  CAD   CBH  CBF   111.82  3.000
 Y01  CAZ   CBH  CBF   110.13  3.000
 Y01  HAD3  CAD  HAD2  107.16  3.000
 Y01  HAD3  CAD  HAD1  108.06  3.000
 Y01  HAD2  CAD  HAD1  106.80  3.000
 Y01  HAD3  CAD  CBH   111.40  3.000
 Y01  HAD2  CAD  CBH   111.70  3.000
 Y01  HAD1  CAD  CBH   111.48  3.000
 Y01  HAT2  CAT  HAT1  106.31  3.000
 Y01  HAT2  CAT  CAR   108.69  3.000
 Y01  HAT1  CAT  CAR   108.64  3.000
 Y01  HAT2  CAT  CBH   108.65  3.000
 Y01  HAT1  CAT  CBH   109.65  3.000
 Y01  CAR   CAT  CBH   114.58  3.000
 Y01  HAR2  CAR  HAR1  106.87  3.000
 Y01  HAR2  CAR  CBC   110.05  3.000
 Y01  HAR1  CAR  CBC   109.93  3.000
 Y01  HAR2  CAR  CAT   109.37  3.000
 Y01  HAR1  CAR  CAT   110.67  3.000
 Y01  CBC   CAR  CAT   109.90  3.000
 Y01  HBC   CBC  OAW   109.38  3.000
 Y01  HBC   CBC  CAR   109.20  3.000
 Y01  OAW   CBC  CAR   107.47  3.000
 Y01  HBC   CBC  CAV   109.62  3.000
 Y01  OAW   CBC  CAV   110.72  3.000
 Y01  CAR   CBC  CAV   110.42  3.000
 Y01  CAY   OAW  CBC   119.39  3.000
 Y01  CAM   CAY  OAG   125.42  3.000
 Y01  CAM   CAY  OAW   111.19  3.000
 Y01  OAG   CAY  OAW   123.38  3.000
 Y01  HAM2  CAM  HAM1  105.10  3.000
 Y01  HAM2  CAM  CAL   110.98  3.000
 Y01  HAM1  CAM  CAL   110.69  3.000
 Y01  HAM2  CAM  CAY   108.47  3.000
 Y01  HAM1  CAM  CAY   107.42  3.000
 Y01  CAL   CAM  CAY   113.76  3.000
 Y01  HAL2  CAL  HAL1  105.20  3.000
 Y01  HAL2  CAL  CAX   108.28  3.000
 Y01  HAL1  CAL  CAX   108.00  3.000
 Y01  HAL2  CAL  CAM   110.31  3.000
 Y01  HAL1  CAL  CAM   110.01  3.000
 Y01  CAX   CAL  CAM   114.60  3.000
 Y01  OAF   CAX  OAH   126.47  3.000
 Y01  OAF   CAX  CAL   117.92  3.000
 Y01  OAH   CAX  CAL   115.62  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
 Y01  Var_01  CBG   CAQ  CAP  CBE     9.28  30.0  1
 Y01  Var_02  CBF   CAS  CAU  CBI   -54.84  30.0  1
 Y01  Var_03  CAZ   CAI  CAK  CBD    12.02  30.0  1
 Y01  Var_04  CAV   CAZ  CAI  CAK  -177.36  30.0  1
 Y01  Var_05  CBC   CAV  CAZ  CAI  -128.52  30.0  1
 Y01  Var_06  CBC   CAR  CAT  CBH   -57.13  30.0  1
 Y01  Var_07  OAG   CAY  OAW  CBC    -0.86  30.0  3
 Y01  Var_08  CAJ   CAN  CBA  CAA    61.76  30.0  3
 Y01  Var_09  CAO   CAJ  CAN  CBA   178.68  30.0  3
 Y01  Var_10  CBB   CAO  CAJ  CAN   176.02  30.0  3
 Y01  Var_11  CAL   CAM  CAY  OAW   173.43  30.0  3
 Y01  Var_12  CAX   CAL  CAM  CAY   179.41  30.0  3
 Y01  Var_13  OAH   CAX  CAL  CAM  -177.51  30.0  3
 Y01  Var_14  HAB1  CAB  CBA  CAA    63.20  30.0  3
 Y01  Var_15  HAA1  CAA  CBA  CAB   174.01  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
 Y01  chir_01  CBB  CAO  CAC  CBE  negativ
 Y01  chir_02  CBE  CBI  CAP  CBB  positiv
 Y01  chir_03  CBG  CAQ  CBI  CBD  positiv
 Y01  chir_04  CBI  CAU  CBG  CBE  negativ
 Y01  chir_05  CBF  CBH  CBD  CAS  positiv
 Y01  chir_06  CBD  CAK  CBF  CBG  positiv
 Y01  chir_07  CBH  CAT  CAZ  CBF  negativ
 Y01  chir_08  CBC  OAW  CAR  CAV  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
 Y01  plan-1  CAL  0.020
 Y01  plan-1  CAX  0.020
 Y01  plan-1  OAH  0.020
 Y01  plan-1  OAF  0.020
 Y01  plan-2  OAW  0.020
 Y01  plan-2  CAY  0.020
 Y01  plan-2  OAG  0.020
 Y01  plan-2  CAM  0.020

