# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:27:24 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: 3,6,12,15,18,21,24-heptaoxahexatriacontan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCOCCOCCO
#
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
 PQE  PQE  3,6,12,15,18,21,24-heptaoxahexatriacontan-1-ol  ligand  97  37  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PQE
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
 PQE  O47   O  OH1   0  -0.665  18.8281   9.1809  11.6366
 PQE  C68   C  CH2   0  -0.199  18.5790   9.7411  10.3686
 PQE  C52   C  CH2   0  -0.170  17.5701  10.8677  10.3824
 PQE  O70   O  O2    0  -0.484  16.3217  10.3887  10.8114
 PQE  C55   C  CH2   0  -0.167  15.3402  11.3918  10.8612
 PQE  C58   C  CH2   0  -0.169  14.0178  10.7915  11.2641
 PQE  O71   O  O2    0  -0.489  13.5767   9.9120  10.2624
 PQE  C61   C  CH2   0  -0.131  12.3412   9.3091  10.5571
 PQE  C62   C  CH2   0  -0.462  11.9123   8.4531   9.3830
 PQE  C63   C  CH2   0  -0.458  10.5480   7.8143   9.6077
 PQE  C66   C  CH2   0  -0.458  10.0995   6.9704   8.4206
 PQE  C67   C  CH2   0  -0.123   8.7259   6.3761   8.6513
 PQE  O72   O  O2    0  -0.484   8.3577   5.5718   7.5590
 PQE  C65   C  CH2   0  -0.181   7.0686   5.0313   7.6994
 PQE  C64   C  CH2   0  -0.168   6.8035   4.0293   6.6058
 PQE  O73   O  O2    0  -0.483   7.6603   2.9287   6.7671
 PQE  C60   C  CH2   0  -0.169   7.3760   1.8717   5.8873
 PQE  C59   C  CH2   0  -0.168   8.3413   0.7408   6.1374
 PQE  O74   O  O2    0  -0.483   8.1498   0.2416   7.4354
 PQE  C57   C  CH2   0  -0.167   9.0602  -0.7695   7.7826
 PQE  C56   C  CH2   0  -0.168   8.8710  -1.1409   9.2318
 PQE  O75   O  O2    0  -0.482   9.1955  -0.0392  10.0392
 PQE  C54   C  CH2   0  -0.168   9.0583  -0.2956  11.4132
 PQE  C53   C  CH2   0  -0.168   9.3358   0.9705  12.1843
 PQE  O76   O  O2    0  -0.488   8.3291   1.9100  11.9096
 PQE  C51   C  CH2   0  -0.118   8.6106   3.2023  12.3889
 PQE  C50   C  CH2   0  -0.473   7.4798   4.1283  11.9892
 PQE  C49   C  CH2   0  -0.434   7.7416   5.5817  12.3627
 PQE  C48   C  CH2   0  -0.410   6.6456   6.5109  11.8568
 PQE  C47   C  CH2   0  -0.419   6.9115   7.9863  12.1268
 PQE  C46   C  CH2   0  -0.432   5.8641   8.8871  11.4838
 PQE  C45   C  CH2   0  -0.427   5.9961  10.3667  11.8369
 PQE  C44   C  CH2   0  -0.430   7.3488  10.9971  11.5124
 PQE  C43   C  CH2   0  -0.421   7.7683  10.8790  10.0513
 PQE  C42   C  CH2   0  -0.422   9.0721  11.6095   9.7559
 PQE  C41   C  CH2   0  -0.425   9.5760  11.4211   8.3301
 PQE  C40   C  CH3   0  -0.667  10.8974  12.1325   8.0716
 PQE  HO47  H  HOH1  0   0.447  19.2326   9.8570  12.1885
 PQE  H681  H  HCH2  0   0.205  19.4946  10.1229   9.9000
 PQE  H682  H  HCH2  0   0.222  18.2133   8.9308   9.7334
 PQE  H521  H  HCH2  0   0.202  17.5055  11.2868   9.3675
 PQE  H522  H  HCH2  0   0.200  17.9245  11.6819  11.0339
 PQE  H551  H  HCH2  0   0.206  15.6026  12.1689  11.5930
 PQE  H552  H  HCH2  0   0.202  15.2394  11.8947   9.8883
 PQE  H581  H  HCH2  0   0.204  13.3015  11.6118  11.4130
 PQE  H582  H  HCH2  0   0.205  14.1157  10.2755  12.2303
 PQE  H611  H  HCH2  0   0.203  12.4115   8.6968  11.4684
 PQE  H612  H  HCH2  0   0.193  11.5774  10.0758  10.7533
 PQE  H621  H  HCH2  0   0.225  11.8791   9.0726   8.4810
 PQE  H622  H  HCH2  0   0.230  12.6593   7.6736   9.2068
 PQE  H631  H  HCH2  0   0.220   9.8051   8.5972   9.7957
 PQE  H632  H  HCH2  0   0.228  10.5723   7.1954  10.5110
 PQE  H661  H  HCH2  0   0.229  10.8221   6.1672   8.2498
 PQE  H662  H  HCH2  0   0.226  10.0848   7.5863   7.5161
 PQE  H671  H  HCH2  0   0.192   8.7346   5.7777   9.5746
 PQE  H672  H  HCH2  0   0.187   7.9910   7.1818   8.8041
 PQE  H651  H  HCH2  0   0.206   6.9546   4.5395   8.6769
 PQE  H652  H  HCH2  0   0.208   6.3017   5.8172   7.6511
 PQE  H641  H  HCH2  0   0.206   6.9358   4.4955   5.6186
 PQE  H642  H  HCH2  0   0.207   5.7499   3.7248   6.6755
 PQE  H601  H  HCH2  0   0.204   6.3418   1.5200   6.0164
 PQE  H602  H  HCH2  0   0.206   7.4776   2.1845   4.8386
 PQE  H591  H  HCH2  0   0.204   9.3732   1.0954   6.0009
 PQE  H592  H  HCH2  0   0.205   8.1694  -0.0352   5.3781
 PQE  H571  H  HCH2  0   0.205   8.9112  -1.6697   7.1696
 PQE  H572  H  HCH2  0   0.204  10.0963  -0.4407   7.6165
 PQE  H561  H  HCH2  0   0.205   9.5161  -2.0028   9.4533
 PQE  H562  H  HCH2  0   0.204   7.8350  -1.4659   9.4065
 PQE  H541  H  HCH2  0   0.204   8.0488  -0.6641  11.6470
 PQE  H542  H  HCH2  0   0.205   9.7632  -1.0703  11.7469
 PQE  H531  H  HCH2  0   0.202  10.3261   1.3604  11.9077
 PQE  H532  H  HCH2  0   0.205   9.3767   0.7283  13.2554
 PQE  H511  H  HCH2  0   0.193   8.7327   3.2012  13.4822
 PQE  H512  H  HCH2  0   0.190   9.5591   3.5679  11.9674
 PQE  H501  H  HCH2  0   0.222   7.3352   4.0579  10.9058
 PQE  H502  H  HCH2  0   0.227   6.5467   3.7900  12.4497
 PQE  H491  H  HCH2  0   0.224   7.8366   5.6790  13.4492
 PQE  H492  H  HCH2  0   0.207   8.7056   5.8975  11.9476
 PQE  H481  H  HCH2  0   0.216   5.6901   6.2227  12.3078
 PQE  H482  H  HCH2  0   0.202   6.5185   6.3645  10.7775
 PQE  H471  H  HCH2  0   0.212   6.9462   8.1648  13.2071
 PQE  H472  H  HCH2  0   0.207   7.9046   8.2473  11.7446
 PQE  H461  H  HCH2  0   0.210   5.9039   8.7552  10.3972
 PQE  H462  H  HCH2  0   0.220   4.8679   8.5473  11.7846
 PQE  H451  H  HCH2  0   0.216   5.2092  10.9220  11.3167
 PQE  H452  H  HCH2  0   0.216   5.7984  10.4940  12.9060
 PQE  H441  H  HCH2  0   0.210   8.1267  10.5554  12.1443
 PQE  H442  H  HCH2  0   0.220   7.3116  12.0561  11.7872
 PQE  H431  H  HCH2  0   0.206   7.8822   9.8224   9.7841
 PQE  H432  H  HCH2  0   0.213   6.9729  11.2671   9.4054
 PQE  H421  H  HCH2  0   0.216   8.9444  12.6785   9.9584
 PQE  H422  H  HCH2  0   0.210   9.8415  11.2644  10.4558
 PQE  H411  H  HCH2  0   0.216   8.8181  11.7820   7.6281
 PQE  H412  H  HCH2  0   0.210   9.6949  10.3519   8.1233
 PQE  H401  H  HCH3  0   0.218  11.6933  11.7321   8.7037
 PQE  H402  H  HCH3  0   0.227  11.2174  12.0194   7.0351
 PQE  H403  H  HCH3  0   0.218  10.8186  13.2012   8.2799

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
 PQE  O47  C68   single  1.408  0.020  1.408
 PQE  O47  HO47  single  0.850  0.020  0.980
 PQE  C68  C52   single  1.512  0.020  1.512
 PQE  C68  H681  single  0.970  0.020  1.090
 PQE  C68  H682  single  0.970  0.020  1.090
 PQE  C52  O70   single  1.404  0.020  1.404
 PQE  C52  H521  single  0.970  0.020  1.090
 PQE  C52  H522  single  0.970  0.020  1.090
 PQE  O70  C55   single  1.404  0.020  1.404
 PQE  C55  C58   single  1.507  0.020  1.507
 PQE  C55  H551  single  0.970  0.020  1.090
 PQE  C55  H552  single  0.970  0.020  1.090
 PQE  C58  O71   single  1.404  0.020  1.404
 PQE  C58  H581  single  0.970  0.020  1.090
 PQE  C58  H582  single  0.970  0.020  1.090
 PQE  O71  C61   single  1.406  0.020  1.406
 PQE  C61  C62   single  1.515  0.020  1.515
 PQE  C61  H611  single  0.970  0.020  1.090
 PQE  C61  H612  single  0.970  0.020  1.090
 PQE  C62  C63   single  1.523  0.020  1.523
 PQE  C62  H621  single  0.970  0.020  1.090
 PQE  C62  H622  single  0.970  0.020  1.090
 PQE  C63  C66   single  1.524  0.020  1.524
 PQE  C63  H631  single  0.970  0.020  1.090
 PQE  C63  H632  single  0.970  0.020  1.090
 PQE  C66  C67   single  1.514  0.020  1.514
 PQE  C66  H661  single  0.970  0.020  1.090
 PQE  C66  H662  single  0.970  0.020  1.090
 PQE  C67  O72   single  1.406  0.020  1.406
 PQE  C67  H671  single  0.970  0.020  1.090
 PQE  C67  H672  single  0.970  0.020  1.090
 PQE  O72  C65   single  1.405  0.020  1.405
 PQE  C65  C64   single  1.507  0.020  1.507
 PQE  C65  H651  single  0.970  0.020  1.090
 PQE  C65  H652  single  0.970  0.020  1.090
 PQE  C64  O73   single  1.404  0.020  1.404
 PQE  C64  H641  single  0.970  0.020  1.090
 PQE  C64  H642  single  0.970  0.020  1.090
 PQE  O73  C60   single  1.404  0.020  1.404
 PQE  C60  C59   single  1.508  0.020  1.508
 PQE  C60  H601  single  0.970  0.020  1.090
 PQE  C60  H602  single  0.970  0.020  1.090
 PQE  C59  O74   single  1.404  0.020  1.404
 PQE  C59  H591  single  0.970  0.020  1.090
 PQE  C59  H592  single  0.970  0.020  1.090
 PQE  O74  C57   single  1.404  0.020  1.404
 PQE  C57  C56   single  1.508  0.020  1.508
 PQE  C57  H571  single  0.970  0.020  1.090
 PQE  C57  H572  single  0.970  0.020  1.090
 PQE  C56  O75   single  1.404  0.020  1.404
 PQE  C56  H561  single  0.970  0.020  1.090
 PQE  C56  H562  single  0.970  0.020  1.090
 PQE  O75  C54   single  1.404  0.020  1.404
 PQE  C54  C53   single  1.508  0.020  1.508
 PQE  C54  H541  single  0.970  0.020  1.090
 PQE  C54  H542  single  0.970  0.020  1.090
 PQE  C53  O76   single  1.404  0.020  1.404
 PQE  C53  H531  single  0.970  0.020  1.090
 PQE  C53  H532  single  0.970  0.020  1.090
 PQE  O76  C51   single  1.407  0.020  1.407
 PQE  C51  C50   single  1.515  0.020  1.515
 PQE  C51  H511  single  0.970  0.020  1.090
 PQE  C51  H512  single  0.970  0.020  1.090
 PQE  C50  C49   single  1.523  0.020  1.523
 PQE  C50  H501  single  0.970  0.020  1.090
 PQE  C50  H502  single  0.970  0.020  1.090
 PQE  C49  C48   single  1.523  0.020  1.523
 PQE  C49  H491  single  0.970  0.020  1.090
 PQE  C49  H492  single  0.970  0.020  1.090
 PQE  C48  C47   single  1.523  0.020  1.523
 PQE  C48  H481  single  0.970  0.020  1.090
 PQE  C48  H482  single  0.970  0.020  1.090
 PQE  C47  C46   single  1.524  0.020  1.524
 PQE  C47  H471  single  0.970  0.020  1.090
 PQE  C47  H472  single  0.970  0.020  1.090
 PQE  C46  C45   single  1.527  0.020  1.527
 PQE  C46  H461  single  0.970  0.020  1.090
 PQE  C46  H462  single  0.970  0.020  1.090
 PQE  C45  C44   single  1.527  0.020  1.527
 PQE  C45  H451  single  0.970  0.020  1.090
 PQE  C45  H452  single  0.970  0.020  1.090
 PQE  C44  C43   single  1.525  0.020  1.525
 PQE  C44  H441  single  0.970  0.020  1.090
 PQE  C44  H442  single  0.970  0.020  1.090
 PQE  C43  C42   single  1.523  0.020  1.523
 PQE  C43  H431  single  0.970  0.020  1.090
 PQE  C43  H432  single  0.970  0.020  1.090
 PQE  C42  C41   single  1.524  0.020  1.524
 PQE  C42  H421  single  0.970  0.020  1.090
 PQE  C42  H422  single  0.970  0.020  1.090
 PQE  C41  C40   single  1.523  0.020  1.523
 PQE  C41  H411  single  0.970  0.020  1.090
 PQE  C41  H412  single  0.970  0.020  1.090
 PQE  C40  H401  single  0.970  0.020  1.090
 PQE  C40  H402  single  0.970  0.020  1.090
 PQE  C40  H403  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
 PQE  HO47  O47  C68   108.14  3.000
 PQE  H682  C68  H681  106.81  3.000
 PQE  H682  C68  C52   109.54  3.000
 PQE  H681  C68  C52   107.54  3.000
 PQE  H682  C68  O47   106.72  3.000
 PQE  H681  C68  O47   112.05  3.000
 PQE  C52   C68  O47   113.96  3.000
 PQE  H522  C52  H521  106.44  3.000
 PQE  H522  C52  O70   110.95  3.000
 PQE  H521  C52  O70   111.08  3.000
 PQE  H522  C52  C68   109.96  3.000
 PQE  H521  C52  C68   108.34  3.000
 PQE  O70   C52  C68   109.98  3.000
 PQE  C55   O70  C52   112.86  3.000
 PQE  H552  C55  H551  106.71  3.000
 PQE  H552  C55  C58   109.77  3.000
 PQE  H551  C55  C58   108.25  3.000
 PQE  H552  C55  O70   111.06  3.000
 PQE  H551  C55  O70   111.21  3.000
 PQE  C58   C55  O70   109.77  3.000
 PQE  H582  C58  H581  106.81  3.000
 PQE  H582  C58  O71   111.15  3.000
 PQE  H581  C58  O71   111.06  3.000
 PQE  H582  C58  C55   110.10  3.000
 PQE  H581  C58  C55   108.11  3.000
 PQE  O71   C58  C55   109.54  3.000
 PQE  C61   O71  C58   113.27  3.000
 PQE  H612  C61  H611  106.54  3.000
 PQE  H612  C61  C62   109.60  3.000
 PQE  H611  C61  C62   110.21  3.000
 PQE  H612  C61  O71   110.41  3.000
 PQE  H611  C61  O71   110.86  3.000
 PQE  C62   C61  O71   109.18  3.000
 PQE  H622  C62  H621  106.93  3.000
 PQE  H622  C62  C63   109.66  3.000
 PQE  H621  C62  C63   109.38  3.000
 PQE  H622  C62  C61   109.52  3.000
 PQE  H621  C62  C61   109.11  3.000
 PQE  C63   C62  C61   112.10  3.000
 PQE  H632  C63  H631  106.10  3.000
 PQE  H632  C63  C66   109.64  3.000
 PQE  H631  C63  C66   109.26  3.000
 PQE  H632  C63  C62   109.81  3.000
 PQE  H631  C63  C62   109.45  3.000
 PQE  C66   C63  C62   112.39  3.000
 PQE  H662  C66  H661  107.04  3.000
 PQE  H662  C66  C67   109.55  3.000
 PQE  H661  C66  C67   109.56  3.000
 PQE  H662  C66  C63   109.64  3.000
 PQE  H661  C66  C63   109.50  3.000
 PQE  C67   C66  C63   111.45  3.000
 PQE  H672  C67  H671  106.66  3.000
 PQE  H672  C67  O72   110.59  3.000
 PQE  H671  C67  O72   110.06  3.000
 PQE  H672  C67  C66   109.84  3.000
 PQE  H671  C67  C66   109.52  3.000
 PQE  O72   C67  C66   110.11  3.000
 PQE  C65   O72  C67   112.51  3.000
 PQE  H652  C65  H651  106.64  3.000
 PQE  H652  C65  C64   108.72  3.000
 PQE  H651  C65  C64   109.23  3.000
 PQE  H652  C65  O72   111.14  3.000
 PQE  H651  C65  O72   110.85  3.000
 PQE  C64   C65  O72   110.17  3.000
 PQE  H642  C64  H641  106.84  3.000
 PQE  H642  C64  O73   111.14  3.000
 PQE  H641  C64  O73   111.22  3.000
 PQE  H642  C64  C65   107.87  3.000
 PQE  H641  C64  C65   110.39  3.000
 PQE  O73   C64  C65   109.30  3.000
 PQE  C60   O73  C64   113.23  3.000
 PQE  H602  C60  H601  106.86  3.000
 PQE  H602  C60  C59   108.21  3.000
 PQE  H601  C60  C59   110.04  3.000
 PQE  H602  C60  O73   111.40  3.000
 PQE  H601  C60  O73   110.94  3.000
 PQE  C59   C60  O73   109.33  3.000
 PQE  H592  C59  H591  106.78  3.000
 PQE  H592  C59  O74   111.49  3.000
 PQE  H591  C59  O74   110.94  3.000
 PQE  H592  C59  C60   108.35  3.000
 PQE  H591  C59  C60   109.77  3.000
 PQE  O74   C59  C60   109.44  3.000
 PQE  C57   O74  C59   113.34  3.000
 PQE  H572  C57  H571  106.76  3.000
 PQE  H572  C57  C56   109.69  3.000
 PQE  H571  C57  C56   108.50  3.000
 PQE  H572  C57  O74   110.99  3.000
 PQE  H571  C57  O74   111.34  3.000
 PQE  C56   C57  O74   109.49  3.000
 PQE  H562  C56  H561  106.80  3.000
 PQE  H562  C56  O75   111.00  3.000
 PQE  H561  C56  O75   111.34  3.000
 PQE  H562  C56  C57   110.10  3.000
 PQE  H561  C56  C57   108.25  3.000
 PQE  O75   C56  C57   109.30  3.000
 PQE  C54   O75  C56   113.37  3.000
 PQE  H542  C54  H541  106.74  3.000
 PQE  H542  C54  C53   108.57  3.000
 PQE  H541  C54  C53   109.97  3.000
 PQE  H542  C54  O75   111.28  3.000
 PQE  H541  C54  O75   111.03  3.000
 PQE  C53   C54  O75   109.20  3.000
 PQE  H532  C53  H531  106.84  3.000
 PQE  H532  C53  O76   111.40  3.000
 PQE  H531  C53  O76   111.06  3.000
 PQE  H532  C53  C54   108.67  3.000
 PQE  H531  C53  C54   109.55  3.000
 PQE  O76   C53  C54   109.26  3.000
 PQE  C51   O76  C53   113.86  3.000
 PQE  H512  C51  H511  106.58  3.000
 PQE  H512  C51  C50   109.83  3.000
 PQE  H511  C51  C50   110.22  3.000
 PQE  H512  C51  O76   110.31  3.000
 PQE  H511  C51  O76   111.09  3.000
 PQE  C50   C51  O76   108.79  3.000
 PQE  H502  C50  H501  106.49  3.000
 PQE  H502  C50  C49   109.77  3.000
 PQE  H501  C50  C49   109.06  3.000
 PQE  H502  C50  C51   109.66  3.000
 PQE  H501  C50  C51   108.68  3.000
 PQE  C49   C50  C51   112.96  3.000
 PQE  H492  C49  H491  105.90  3.000
 PQE  H492  C49  C48   109.34  3.000
 PQE  H491  C49  C48   109.74  3.000
 PQE  H492  C49  C50   109.46  3.000
 PQE  H491  C49  C50   110.06  3.000
 PQE  C48   C49  C50   112.14  3.000
 PQE  H482  C48  H481  105.61  3.000
 PQE  H482  C48  C47   108.90  3.000
 PQE  H481  C48  C47   109.52  3.000
 PQE  H482  C48  C49   109.20  3.000
 PQE  H481  C48  C49   109.29  3.000
 PQE  C47   C48  C49   113.97  3.000
 PQE  H472  C47  H471  106.05  3.000
 PQE  H472  C47  C46   109.58  3.000
 PQE  H471  C47  C46   109.97  3.000
 PQE  H472  C47  C48   109.09  3.000
 PQE  H471  C47  C48   109.76  3.000
 PQE  C46   C47  C48   112.20  3.000
 PQE  H462  C46  H461  105.56  3.000
 PQE  H462  C46  C45   108.42  3.000
 PQE  H461  C46  C45   110.06  3.000
 PQE  H462  C46  C47   109.03  3.000
 PQE  H461  C46  C47   108.81  3.000
 PQE  C45   C46  C47   114.57  3.000
 PQE  H452  C45  H451  105.98  3.000
 PQE  H452  C45  C44   108.63  3.000
 PQE  H451  C45  C44   109.05  3.000
 PQE  H452  C45  C46   108.84  3.000
 PQE  H451  C45  C46   108.63  3.000
 PQE  C44   C45  C46   115.31  3.000
 PQE  H442  C44  H441  105.64  3.000
 PQE  H442  C44  C43   108.95  3.000
 PQE  H441  C44  C43   109.04  3.000
 PQE  H442  C44  C45   108.42  3.000
 PQE  H441  C44  C45   109.88  3.000
 PQE  C43   C44  C45   114.54  3.000
 PQE  H432  C43  H431  105.86  3.000
 PQE  H432  C43  C42   109.70  3.000
 PQE  H431  C43  C42   109.03  3.000
 PQE  H432  C43  C44   109.74  3.000
 PQE  H431  C43  C44   109.70  3.000
 PQE  C42   C43  C44   112.59  3.000
 PQE  H422  C42  H421  105.73  3.000
 PQE  H422  C42  C41   109.05  3.000
 PQE  H421  C42  C41   109.40  3.000
 PQE  H422  C42  C43   109.02  3.000
 PQE  H421  C42  C43   109.42  3.000
 PQE  C41   C42  C43   113.90  3.000
 PQE  H412  C41  H411  106.02  3.000
 PQE  H412  C41  C40   109.25  3.000
 PQE  H411  C41  C40   109.76  3.000
 PQE  H412  C41  C42   109.46  3.000
 PQE  H411  C41  C42   109.29  3.000
 PQE  C40   C41  C42   112.83  3.000
 PQE  H403  C40  H402  107.70  3.000
 PQE  H403  C40  H401  107.53  3.000
 PQE  H402  C40  H401  107.35  3.000
 PQE  H403  C40  C41   111.24  3.000
 PQE  H402  C40  C41   111.56  3.000
 PQE  H401  C40  C41   111.27  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
 PQE  Var_01  O70   C52  C68  O47   -62.82  30.0  3
 PQE  Var_02  C58   C55  O70  C52   177.28  30.0  3
 PQE  Var_03  O71   C58  C55  O70   -65.61  30.0  3
 PQE  Var_04  C62   C61  O71  C58   176.40  30.0  3
 PQE  Var_05  C63   C62  C61  O71  -177.52  30.0  3
 PQE  Var_06  C66   C63  C62  C61   179.04  30.0  3
 PQE  Var_07  C67   C66  C63  C62  -178.48  30.0  3
 PQE  Var_08  O72   C67  C66  C63  -178.22  30.0  3
 PQE  Var_09  C64   C65  O72  C67  -171.98  30.0  3
 PQE  Var_10  O73   C64  C65  O72    65.97  30.0  3
 PQE  Var_11  C59   C60  O73  C64  -179.86  30.0  3
 PQE  Var_12  O74   C59  C60  O73    63.70  30.0  3
 PQE  Var_13  C56   C57  O74  C59   174.19  30.0  3
 PQE  Var_14  O75   C56  C57  O74   -64.48  30.0  3
 PQE  Var_15  C53   C54  O75  C56  -176.11  30.0  3
 PQE  Var_16  O76   C53  C54  O75    66.75  30.0  3
 PQE  Var_17  C50   C51  O76  C53   178.00  30.0  3
 PQE  Var_18  C49   C50  C51  O76  -175.30  30.0  3
 PQE  Var_19  C48   C49  C50  C51   175.53  30.0  3
 PQE  Var_20  C47   C48  C49  C50  -176.15  30.0  3
 PQE  Var_21  C46   C47  C48  C49   174.26  30.0  3
 PQE  Var_22  C45   C46  C47  C48   174.09  30.0  3
 PQE  Var_23  C44   C45  C46  C47    56.57  30.0  3
 PQE  Var_24  C43   C44  C45  C46    56.79  30.0  3
 PQE  Var_25  C42   C43  C44  C45   175.79  30.0  3
 PQE  Var_26  C41   C42  C43  C44   175.50  30.0  3
 PQE  Var_27  C40   C41  C42  C43  -178.56  30.0  3
 PQE  Var_28  H401  C40  C41  C42    62.56  30.0  3

