# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:07:27 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 PE3  PE3  3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxahentetracontane-1,41-diol  ligand  101  43  .  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_PE3
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
 PE3  O43   O  OH1   0  -0.672   17.8333   1.0802   1.6438
 PE3  C42   C  CH2   0  -0.185   17.0730   2.0085   0.9050
 PE3  C41   C  CH2   0  -0.161   16.4485   1.3201  -0.2813
 PE3  O40   O  O2    0  -0.485   15.5219   0.3568   0.1538
 PE3  C39   C  CH2   0  -0.169   14.8820  -0.2940  -0.9132
 PE3  C38   C  CH2   0  -0.169   13.9365  -1.3408  -0.3834
 PE3  O37   O  O2    0  -0.485   12.9031  -0.7270   0.3434
 PE3  C36   C  CH2   0  -0.169   11.9748  -1.6504   0.8524
 PE3  C35   C  CH2   0  -0.169   10.9388  -0.9302   1.6756
 PE3  O34   O  O2    0  -0.486   10.1632  -0.0983   0.8506
 PE3  C33   C  CH2   0  -0.169    9.1920   0.6179   1.5695
 PE3  C32   C  CH2   0  -0.170    8.3908   1.4832   0.6317
 PE3  O31   O  O2    0  -0.485    7.6465   0.6768  -0.2457
 PE3  C30   C  CH2   0  -0.169    6.8135   1.4274  -1.0915
 PE3  C29   C  CH2   0  -0.170    6.0535   0.5079  -2.0124
 PE3  O28   O  O2    0  -0.485    5.1996  -0.3185  -1.2637
 PE3  C27   C  CH2   0  -0.170    4.4087  -1.1519  -2.0721
 PE3  C26   C  CH2   0  -0.170    3.5700  -2.0585  -1.2086
 PE3  O25   O  O2    0  -0.485    2.6678  -1.2952  -0.4498
 PE3  C24   C  CH2   0  -0.170    1.8166  -2.0881   0.3376
 PE3  C23   C  CH2   0  -0.169    0.9333  -1.2065   1.1822
 PE3  O22   O  O2    0  -0.485    0.0865  -0.4490   0.3560
 PE3  C21   C  CH2   0  -0.170   -0.7770   0.3853   1.0844
 PE3  C20   C  CH2   0  -0.169   -1.6111   1.2080   0.1366
 PE3  O19   O  O2    0  -0.485   -2.4676   0.3695  -0.5962
 PE3  C18   C  CH2   0  -0.169   -3.2706   1.0758  -1.5067
 PE3  C17   C  CH2   0  -0.168   -4.2146   0.1258  -2.1982
 PE3  O16   O  O2    0  -0.485   -5.1247  -0.3935  -1.2627
 PE3  C15   C  CH2   0  -0.170   -6.0751  -1.2528  -1.8380
 PE3  C14   C  CH2   0  -0.168   -6.9888  -1.7849  -0.7640
 PE3  O13   O  O2    0  -0.485   -7.7221  -0.7266  -0.2033
 PE3  C12   C  CH2   0  -0.169   -8.5258  -1.1275   0.8765
 PE3  C11   C  CH2   0  -0.168   -9.2390   0.0705   1.4483
 PE3  O10   O  O2    0  -0.486  -10.1817   0.5476   0.5219
 PE3  C9    C  CH2   0  -0.169  -10.8602   1.6906   0.9765
 PE3  C8    C  CH2   0  -0.169  -11.9109   2.0936  -0.0255
 PE3  O7    O  O2    0  -0.485  -12.9117   1.1097  -0.0856
 PE3  C6    C  CH2   0  -0.169  -13.9403   1.4357  -0.9853
 PE3  C5    C  CH2   0  -0.168  -14.9653   0.3315  -1.0067
 PE3  O4    O  O2    0  -0.486  -15.5936   0.2415   0.2459
 PE3  C3    C  CH2   0  -0.159  -16.5685  -0.7696   0.2924
 PE3  C2    C  CH2   0  -0.185  -17.1993  -0.8146   1.6606
 PE3  O1    O  OH1   0  -0.672  -17.9204   0.3750   1.8869
 PE3  H43   H  HOH1  0   0.455   18.2323   1.5441   2.3848
 PE3  H421  H  HCH2  0   0.200   16.2833   2.4669   1.5147
 PE3  H422  H  HCH2  0   0.202   17.6904   2.8291   0.5180
 PE3  H411  H  HCH2  0   0.204   15.9600   2.0843  -0.9022
 PE3  H412  H  HCH2  0   0.202   17.2295   0.8588  -0.9037
 PE3  H391  H  HCH2  0   0.204   14.3361   0.4245  -1.5421
 PE3  H392  H  HCH2  0   0.206   15.6104  -0.7953  -1.5661
 PE3  H381  H  HCH2  0   0.206   13.5398  -1.9046  -1.2394
 PE3  H382  H  HCH2  0   0.204   14.4863  -2.0584   0.2427
 PE3  H361  H  HCH2  0   0.205   11.4890  -2.2118   0.0409
 PE3  H362  H  HCH2  0   0.207   12.4665  -2.3900   1.4999
 PE3  H351  H  HCH2  0   0.207   10.3141  -1.6833   2.1758
 PE3  H352  H  HCH2  0   0.204   11.4318  -0.3495   2.4688
 PE3  H331  H  HCH2  0   0.204    8.5209  -0.0623   2.1139
 PE3  H332  H  HCH2  0   0.207    9.6589   1.2707   2.3205
 PE3  H321  H  HCH2  0   0.207    7.7313   2.1182   1.2395
 PE3  H322  H  HCH2  0   0.205    9.0592   2.1580   0.0775
 PE3  H301  H  HCH2  0   0.205    6.1100   2.0386  -0.5078
 PE3  H302  H  HCH2  0   0.207    7.3977   2.1212  -1.7122
 PE3  H291  H  HCH2  0   0.207    5.4860   1.1313  -2.7176
 PE3  H292  H  HCH2  0   0.205    6.7548  -0.0909  -2.6112
 PE3  H271  H  HCH2  0   0.205    3.7614  -0.5586  -2.7340
 PE3  H272  H  HCH2  0   0.207    5.0320  -1.7840  -2.7198
 PE3  H261  H  HCH2  0   0.207    3.0404  -2.7594  -1.8691
 PE3  H262  H  HCH2  0   0.205    4.2184  -2.6633  -0.5582
 PE3  H241  H  HCH2  0   0.205    1.1999  -2.7473  -0.2904
 PE3  H242  H  HCH2  0   0.207    2.3909  -2.7380   1.0124
 PE3  H231  H  HCH2  0   0.207    0.3554  -1.8520   1.8582
 PE3  H232  H  HCH2  0   0.205    1.5510  -0.5540   1.8161
 PE3  H211  H  HCH2  0   0.205   -1.4299  -0.2022   1.7462
 PE3  H212  H  HCH2  0   0.207   -0.2123   1.0756   1.7264
 PE3  H201  H  HCH2  0   0.207   -2.1829   1.9360   0.7290
 PE3  H202  H  HCH2  0   0.204   -0.9559   1.7861  -0.5310
 PE3  H181  H  HCH2  0   0.204   -3.8461   1.8633  -0.9985
 PE3  H182  H  HCH2  0   0.207   -2.6588   1.5740  -2.2716
 PE3  H171  H  HCH2  0   0.206   -4.7339   0.6807  -2.9923
 PE3  H172  H  HCH2  0   0.205   -3.6497  -0.6796  -2.6900
 PE3  H151  H  HCH2  0   0.205   -6.6634  -0.7325  -2.6079
 PE3  H152  H  HCH2  0   0.207   -5.5925  -2.1078  -2.3315
 PE3  H141  H  HCH2  0   0.207   -7.6523  -2.5345  -1.2174
 PE3  H142  H  HCH2  0   0.204   -6.3989  -2.3060   0.0040
 PE3  H121  H  HCH2  0   0.204   -9.2591  -1.8873   0.5689
 PE3  H122  H  HCH2  0   0.208   -7.9180  -1.5790   1.6731
 PE3  H111  H  HCH2  0   0.208   -9.7268  -0.2318   2.3854
 PE3  H112  H  HCH2  0   0.204   -8.5069   0.8495   1.7065
 PE3  H91   H  HCH2  0   0.204  -11.3283   1.5097   1.9550
 PE3  H92   H  HCH2  0   0.207  -10.1690   2.5351   1.1069
 PE3  H81   H  HCH2  0   0.207  -12.3251   3.0619   0.2881
 PE3  H82   H  HCH2  0   0.205  -11.4507   2.2502  -1.0119
 PE3  H61   H  HCH2  0   0.204  -14.4174   2.3876  -0.7103
 PE3  H62   H  HCH2  0   0.207  -13.5496   1.5599  -2.0051
 PE3  H51   H  HCH2  0   0.206  -15.6932   0.5535  -1.8000
 PE3  H52   H  HCH2  0   0.203  -14.4843  -0.6203  -1.2763
 PE3  H31   H  HCH2  0   0.201  -17.3424  -0.6051  -0.4720
 PE3  H32   H  HCH2  0   0.203  -16.1260  -1.7547   0.0882
 PE3  H21   H  HCH2  0   0.202  -17.8479  -1.6992   1.6916
 PE3  H22   H  HCH2  0   0.200  -16.4171  -0.9677   2.4157
 PE3  HO1   H  HOH1  0   0.455  -18.3121   0.3244   2.7630

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
 PE3  O43  C42   single  1.409  0.020  1.409
 PE3  O43  H43   single  0.850  0.020  0.980
 PE3  C42  C41   single  1.507  0.020  1.507
 PE3  C42  H421  single  0.970  0.020  1.090
 PE3  C42  H422  single  0.970  0.020  1.090
 PE3  C41  O40   single  1.406  0.020  1.406
 PE3  C41  H411  single  0.970  0.020  1.090
 PE3  C41  H412  single  0.970  0.020  1.090
 PE3  O40  C39   single  1.404  0.020  1.404
 PE3  C39  C38   single  1.507  0.020  1.507
 PE3  C39  H391  single  0.970  0.020  1.090
 PE3  C39  H392  single  0.970  0.020  1.090
 PE3  C38  O37   single  1.405  0.020  1.405
 PE3  C38  H381  single  0.970  0.020  1.090
 PE3  C38  H382  single  0.970  0.020  1.090
 PE3  O37  C36   single  1.405  0.020  1.405
 PE3  C36  C35   single  1.507  0.020  1.507
 PE3  C36  H361  single  0.970  0.020  1.090
 PE3  C36  H362  single  0.970  0.020  1.090
 PE3  C35  O34   single  1.405  0.020  1.405
 PE3  C35  H351  single  0.970  0.020  1.090
 PE3  C35  H352  single  0.970  0.020  1.090
 PE3  O34  C33   single  1.405  0.020  1.405
 PE3  C33  C32   single  1.507  0.020  1.507
 PE3  C33  H331  single  0.970  0.020  1.090
 PE3  C33  H332  single  0.970  0.020  1.090
 PE3  C32  O31   single  1.405  0.020  1.405
 PE3  C32  H321  single  0.970  0.020  1.090
 PE3  C32  H322  single  0.970  0.020  1.090
 PE3  O31  C30   single  1.405  0.020  1.405
 PE3  C30  C29   single  1.507  0.020  1.507
 PE3  C30  H301  single  0.970  0.020  1.090
 PE3  C30  H302  single  0.970  0.020  1.090
 PE3  C29  O28   single  1.405  0.020  1.405
 PE3  C29  H291  single  0.970  0.020  1.090
 PE3  C29  H292  single  0.970  0.020  1.090
 PE3  O28  C27   single  1.405  0.020  1.405
 PE3  C27  C26   single  1.507  0.020  1.507
 PE3  C27  H271  single  0.970  0.020  1.090
 PE3  C27  H272  single  0.970  0.020  1.090
 PE3  C26  O25   single  1.404  0.020  1.404
 PE3  C26  H261  single  0.970  0.020  1.090
 PE3  C26  H262  single  0.970  0.020  1.090
 PE3  O25  C24   single  1.405  0.020  1.405
 PE3  C24  C23   single  1.507  0.020  1.507
 PE3  C24  H241  single  0.970  0.020  1.090
 PE3  C24  H242  single  0.970  0.020  1.090
 PE3  C23  O22   single  1.405  0.020  1.405
 PE3  C23  H231  single  0.970  0.020  1.090
 PE3  C23  H232  single  0.970  0.020  1.090
 PE3  O22  C21   single  1.404  0.020  1.404
 PE3  C21  C20   single  1.507  0.020  1.507
 PE3  C21  H211  single  0.970  0.020  1.090
 PE3  C21  H212  single  0.970  0.020  1.090
 PE3  C20  O19   single  1.405  0.020  1.405
 PE3  C20  H201  single  0.970  0.020  1.090
 PE3  C20  H202  single  0.970  0.020  1.090
 PE3  O19  C18   single  1.404  0.020  1.404
 PE3  C18  C17   single  1.507  0.020  1.507
 PE3  C18  H181  single  0.970  0.020  1.090
 PE3  C18  H182  single  0.970  0.020  1.090
 PE3  C17  O16   single  1.405  0.020  1.405
 PE3  C17  H171  single  0.970  0.020  1.090
 PE3  C17  H172  single  0.970  0.020  1.090
 PE3  O16  C15   single  1.404  0.020  1.404
 PE3  C15  C14   single  1.507  0.020  1.507
 PE3  C15  H151  single  0.970  0.020  1.090
 PE3  C15  H152  single  0.970  0.020  1.090
 PE3  C14  O13   single  1.404  0.020  1.404
 PE3  C14  H141  single  0.970  0.020  1.090
 PE3  C14  H142  single  0.970  0.020  1.090
 PE3  O13  C12   single  1.405  0.020  1.405
 PE3  C12  C11   single  1.507  0.020  1.507
 PE3  C12  H121  single  0.970  0.020  1.090
 PE3  C12  H122  single  0.970  0.020  1.090
 PE3  C11  O10   single  1.405  0.020  1.405
 PE3  C11  H111  single  0.970  0.020  1.090
 PE3  C11  H112  single  0.970  0.020  1.090
 PE3  O10  C9    single  1.405  0.020  1.405
 PE3  C9   C8    single  1.507  0.020  1.507
 PE3  C9   H91   single  0.970  0.020  1.090
 PE3  C9   H92   single  0.970  0.020  1.090
 PE3  C8   O7    single  1.405  0.020  1.405
 PE3  C8   H81   single  0.970  0.020  1.090
 PE3  C8   H82   single  0.970  0.020  1.090
 PE3  O7   C6    single  1.405  0.020  1.405
 PE3  C6   C5    single  1.507  0.020  1.507
 PE3  C6   H61   single  0.970  0.020  1.090
 PE3  C6   H62   single  0.970  0.020  1.090
 PE3  C5   O4    single  1.404  0.020  1.404
 PE3  C5   H51   single  0.970  0.020  1.090
 PE3  C5   H52   single  0.970  0.020  1.090
 PE3  O4   C3    single  1.405  0.020  1.405
 PE3  C3   C2    single  1.507  0.020  1.507
 PE3  C3   H31   single  0.970  0.020  1.090
 PE3  C3   H32   single  0.970  0.020  1.090
 PE3  C2   O1    single  1.409  0.020  1.409
 PE3  C2   H21   single  0.970  0.020  1.090
 PE3  C2   H22   single  0.970  0.020  1.090
 PE3  O1   HO1   single  0.850  0.020  0.980

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
 PE3  H43   O43  C42   108.08  3.000
 PE3  H422  C42  H421  106.75  3.000
 PE3  H422  C42  C41   107.28  3.000
 PE3  H421  C42  C41   109.26  3.000
 PE3  H422  C42  O43   111.96  3.000
 PE3  H421  C42  O43   111.84  3.000
 PE3  C41   C42  O43   109.60  3.000
 PE3  H412  C41  H411  106.71  3.000
 PE3  H412  C41  O40   110.84  3.000
 PE3  H411  C41  O40   111.00  3.000
 PE3  H412  C41  C42   110.05  3.000
 PE3  H411  C41  C42   108.13  3.000
 PE3  O40   C41  C42   110.03  3.000
 PE3  C39   O40  C41   112.51  3.000
 PE3  H392  C39  H391  106.69  3.000
 PE3  H392  C39  C38   107.93  3.000
 PE3  H391  C39  C38   110.09  3.000
 PE3  H392  C39  O40   111.14  3.000
 PE3  H391  C39  O40   110.97  3.000
 PE3  C38   C39  O40   109.92  3.000
 PE3  H382  C38  H381  106.81  3.000
 PE3  H382  C38  O37   111.00  3.000
 PE3  H381  C38  O37   111.20  3.000
 PE3  H382  C38  C39   109.87  3.000
 PE3  H381  C38  C39   108.00  3.000
 PE3  O37   C38  C39   109.87  3.000
 PE3  C36   O37  C38   112.73  3.000
 PE3  H362  C36  H361  106.79  3.000
 PE3  H362  C36  C35   107.91  3.000
 PE3  H361  C36  C35   110.08  3.000
 PE3  H362  C36  O37   111.11  3.000
 PE3  H361  C36  O37   111.10  3.000
 PE3  C35   C36  O37   109.76  3.000
 PE3  H352  C35  H351  106.77  3.000
 PE3  H352  C35  O34   111.00  3.000
 PE3  H351  C35  O34   111.06  3.000
 PE3  H352  C35  C36   109.77  3.000
 PE3  H351  C35  C36   108.18  3.000
 PE3  O34   C35  C36   109.99  3.000
 PE3  C33   O34  C35   112.52  3.000
 PE3  H332  C33  H331  106.76  3.000
 PE3  H332  C33  C32   108.06  3.000
 PE3  H331  C33  C32   109.80  3.000
 PE3  H332  C33  O34   111.02  3.000
 PE3  H331  C33  O34   111.10  3.000
 PE3  C32   C33  O34   110.00  3.000
 PE3  H322  C32  H321  106.79  3.000
 PE3  H322  C32  O31   111.07  3.000
 PE3  H321  C32  O31   111.04  3.000
 PE3  H322  C32  C33   110.06  3.000
 PE3  H321  C32  C33   107.87  3.000
 PE3  O31   C32  C33   109.92  3.000
 PE3  C30   O31  C32   112.56  3.000
 PE3  H302  C30  H301  106.80  3.000
 PE3  H302  C30  C29   107.95  3.000
 PE3  H301  C30  C29   109.93  3.000
 PE3  H302  C30  O31   111.24  3.000
 PE3  H301  C30  O31   110.90  3.000
 PE3  C29   C30  O31   109.94  3.000
 PE3  H292  C29  H291  106.78  3.000
 PE3  H292  C29  O28   110.96  3.000
 PE3  H291  C29  O28   111.21  3.000
 PE3  H292  C29  C30   110.08  3.000
 PE3  H291  C29  C30   107.84  3.000
 PE3  O28   C29  C30   109.87  3.000
 PE3  C27   O28  C29   112.62  3.000
 PE3  H272  C27  H271  106.83  3.000
 PE3  H272  C27  C26   107.90  3.000
 PE3  H271  C27  C26   110.00  3.000
 PE3  H272  C27  O28   111.17  3.000
 PE3  H271  C27  O28   110.96  3.000
 PE3  C26   C27  O28   109.90  3.000
 PE3  H262  C26  H261  106.79  3.000
 PE3  H262  C26  O25   110.99  3.000
 PE3  H261  C26  O25   111.21  3.000
 PE3  H262  C26  C27   109.98  3.000
 PE3  H261  C26  C27   107.90  3.000
 PE3  O25   C26  C27   109.88  3.000
 PE3  C24   O25  C26   112.66  3.000
 PE3  H242  C24  H241  106.81  3.000
 PE3  H242  C24  C23   107.95  3.000
 PE3  H241  C24  C23   110.01  3.000
 PE3  H242  C24  O25   111.18  3.000
 PE3  H241  C24  O25   110.98  3.000
 PE3  C23   C24  O25   109.82  3.000
 PE3  H232  C23  H231  106.82  3.000
 PE3  H232  C23  O22   110.96  3.000
 PE3  H231  C23  O22   111.19  3.000
 PE3  H232  C23  C24   109.94  3.000
 PE3  H231  C23  C24   108.02  3.000
 PE3  O22   C23  C24   109.83  3.000
 PE3  C21   O22  C23   112.70  3.000
 PE3  H212  C21  H211  106.81  3.000
 PE3  H212  C21  C20   107.99  3.000
 PE3  H211  C21  C20   109.98  3.000
 PE3  H212  C21  O22   111.11  3.000
 PE3  H211  C21  O22   111.09  3.000
 PE3  C20   C21  O22   109.78  3.000
 PE3  H202  C20  H201  106.80  3.000
 PE3  H202  C20  O19   111.12  3.000
 PE3  H201  C20  O19   111.06  3.000
 PE3  H202  C20  C21   109.83  3.000
 PE3  H201  C20  C21   108.09  3.000
 PE3  O19   C20  C21   109.85  3.000
 PE3  C18   O19  C20   112.74  3.000
 PE3  H182  C18  H181  106.76  3.000
 PE3  H182  C18  C17   108.37  3.000
 PE3  H181  C18  C17   109.60  3.000
 PE3  H182  C18  O19   111.16  3.000
 PE3  H181  C18  O19   111.08  3.000
 PE3  C17   C18  O19   109.79  3.000
 PE3  H172  C17  H171  106.82  3.000
 PE3  H172  C17  O16   111.08  3.000
 PE3  H171  C17  O16   111.20  3.000
 PE3  H172  C17  C18   110.18  3.000
 PE3  H171  C17  C18   108.01  3.000
 PE3  O16   C17  C18   109.47  3.000
 PE3  C15   O16  C17   113.07  3.000
 PE3  H152  C15  H151  106.78  3.000
 PE3  H152  C15  C14   108.15  3.000
 PE3  H151  C15  C14   109.97  3.000
 PE3  H152  C15  O16   111.27  3.000
 PE3  H151  C15  O16   111.06  3.000
 PE3  C14   C15  O16   109.53  3.000
 PE3  H142  C14  H141  106.79  3.000
 PE3  H142  C14  O13   111.00  3.000
 PE3  H141  C14  O13   111.31  3.000
 PE3  H142  C14  C15   109.86  3.000
 PE3  H141  C14  C15   108.23  3.000
 PE3  O13   C14  C15   109.57  3.000
 PE3  C12   O13  C14   112.99  3.000
 PE3  H122  C12  H121  106.72  3.000
 PE3  H122  C12  C11   108.26  3.000
 PE3  H121  C12  C11   109.87  3.000
 PE3  H122  C12  O13   110.98  3.000
 PE3  H121  C12  O13   111.33  3.000
 PE3  C11   C12  O13   109.61  3.000
 PE3  H112  C11  H111  106.87  3.000
 PE3  H112  C11  O10   111.16  3.000
 PE3  H111  C11  O10   110.97  3.000
 PE3  H112  C11  C12   109.70  3.000
 PE3  H111  C11  C12   108.36  3.000
 PE3  O10   C11  C12   109.71  3.000
 PE3  C9    O10  C11   112.76  3.000
 PE3  H92   C9   H91   106.77  3.000
 PE3  H92   C9   C8    108.18  3.000
 PE3  H91   C9   C8    109.81  3.000
 PE3  H92   C9   O10   111.09  3.000
 PE3  H91   C9   O10   111.08  3.000
 PE3  C8    C9   O10   109.83  3.000
 PE3  H82   C8   H81   106.75  3.000
 PE3  H82   C8   O7    111.07  3.000
 PE3  H81   C8   O7    111.15  3.000
 PE3  H82   C8   C9    110.05  3.000
 PE3  H81   C8   C9    107.99  3.000
 PE3  O7    C8   C9    109.75  3.000
 PE3  C6    O7   C8    112.74  3.000
 PE3  H62   C6   H61   106.77  3.000
 PE3  H62   C6   C5    108.14  3.000
 PE3  H61   C6   C5    110.04  3.000
 PE3  H62   C6   O7    111.11  3.000
 PE3  H61   C6   O7    111.00  3.000
 PE3  C5    C6   O7    109.70  3.000
 PE3  H52   C5   H51   106.71  3.000
 PE3  H52   C5   O4    111.02  3.000
 PE3  H51   C5   O4    111.13  3.000
 PE3  H52   C5   C6    109.88  3.000
 PE3  H51   C5   C6    108.22  3.000
 PE3  O4    C5   C6    109.80  3.000
 PE3  C3    O4   C5    112.71  3.000
 PE3  H32   C3   H31   106.76  3.000
 PE3  H32   C3   C2    108.08  3.000
 PE3  H31   C3   C2    109.92  3.000
 PE3  H32   C3   O4    111.06  3.000
 PE3  H31   C3   O4    110.94  3.000
 PE3  C2    C3   O4    109.98  3.000
 PE3  H22   C2   H21   106.81  3.000
 PE3  H22   C2   O1    111.82  3.000
 PE3  H21   C2   O1    111.93  3.000
 PE3  H22   C2   C3    109.29  3.000
 PE3  H21   C2   C3    107.28  3.000
 PE3  O1    C2   C3    109.55  3.000
 PE3  HO1   O1   C2    108.09  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
 PE3  Var_01  O40  C41  C42  O43    65.08  30.0  3
 PE3  Var_02  C38  C39  O40  C41   178.23  30.0  3
 PE3  Var_03  O37  C38  C39  O40    64.81  30.0  3
 PE3  Var_04  C35  C36  O37  C38   177.15  30.0  3
 PE3  Var_05  O34  C35  C36  O37    66.49  30.0  3
 PE3  Var_06  C32  C33  O34  C35  -179.70  30.0  3
 PE3  Var_07  O31  C32  C33  O34    65.78  30.0  3
 PE3  Var_08  C29  C30  O31  C32   179.53  30.0  3
 PE3  Var_09  O28  C29  C30  O31    63.77  30.0  3
 PE3  Var_10  C26  C27  O28  C29   177.13  30.0  3
 PE3  Var_11  O25  C26  C27  O28    64.01  30.0  3
 PE3  Var_12  C23  C24  O25  C26   176.72  30.0  3
 PE3  Var_13  O22  C23  C24  O25    64.30  30.0  3
 PE3  Var_14  C20  C21  O22  C23   177.58  30.0  3
 PE3  Var_15  O19  C20  C21  O22    65.64  30.0  3
 PE3  Var_16  C17  C18  O19  C20  -176.82  30.0  3
 PE3  Var_17  O16  C17  C18  O19    66.05  30.0  3
 PE3  Var_18  C14  C15  O16  C17   178.80  30.0  3
 PE3  Var_19  O13  C14  C15  O16    64.43  30.0  3
 PE3  Var_20  C11  C12  O13  C14   178.04  30.0  3
 PE3  Var_21  O10  C11  C12  O13    67.94  30.0  3
 PE3  Var_22  C8   C9   O10  C11  -176.46  30.0  3
 PE3  Var_23  O7   C8   C9   O10    66.41  30.0  3
 PE3  Var_24  C5   C6   O7   C8    179.39  30.0  3
 PE3  Var_25  O4   C5   C6   O7     65.11  30.0  3
 PE3  Var_26  C2   C3   O4   C5    179.86  30.0  3
 PE3  Var_27  O1   C2   C3   O4     65.91  30.0  3

