# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:30:24 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: 29-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
#
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
 OXN  OXN  29-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27-nonaoxanonacosan-1-ol  ligand  107  45  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OXN
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
 OXN  C5    C  CH2   0  -0.338  -11.6798  -12.6217   7.4787
 OXN  C1    C  CT    0  -0.087  -10.5013  -13.6038   7.6664
 OXN  C3    C  CH3   0  -0.640  -11.1178  -15.0066   7.5638
 OXN  C4    C  CH3   0  -0.647   -9.8179  -13.4893   9.0304
 OXN  C2    C  CH3   0  -0.636   -9.4418  -13.4841   6.5687
 OXN  C6    C  CT    0  -0.180  -11.5584  -11.0798   7.5840
 OXN  C9    C  CR6   0   0.175  -10.5585  -10.5167   6.5831
 OXN  C8    C  CH3   0  -0.632  -12.9524  -10.5214   7.2405
 OXN  C7    C  CH3   0  -0.674  -11.2628  -10.6304   9.0172
 OXN  C10   C  CR16  0  -0.286  -10.7404  -10.7321   5.2197
 OXN  C11   C  CR16  0  -0.357   -9.8604  -10.2490   4.2635
 OXN  C12   C  CR6   0   0.362   -8.7432   -9.5167   4.6580
 OXN  C13   C  CR16  0  -0.334   -8.5448   -9.2804   6.0148
 OXN  C14   C  CR16  0  -0.309   -9.4406   -9.7716   6.9525
 OXN  O15   O  O2    0  -0.477   -7.8217   -9.0113   3.8078
 OXN  C16   C  CH2   0  -0.227   -8.0874   -9.0978   2.4212
 OXN  C17   C  CH2   0  -0.171   -6.9484   -8.4862   1.6513
 OXN  O18   O  O2    0  -0.482   -6.8671   -7.1075   1.8966
 OXN  C19   C  CH2   0  -0.168   -5.9110   -6.4835   1.0757
 OXN  C20   C  CH2   0  -0.170   -5.7408   -5.0369   1.4597
 OXN  O21   O  O2    0  -0.469   -6.9211   -4.3179   1.2156
 OXN  C22   C  CH2   0  -0.170   -6.7530   -2.9356   1.4055
 OXN  C23   C  CH2   0  -0.166   -8.0715   -2.2283   1.2267
 OXN  O24   O  O2    0  -0.482   -8.9244   -2.5448   2.2956
 OXN  C25   C  CH2   0  -0.173  -10.2380   -2.0881   2.1116
 OXN  C26   C  CH2   0  -0.166  -11.0351   -2.3135   3.3709
 OXN  O27   O  O2    0  -0.474  -11.0905   -3.6851   3.6603
 OXN  C28   C  CH2   0  -0.171  -11.8258   -3.9650   4.8231
 OXN  C29   C  CH2   0  -0.159  -11.7177   -5.4313   5.1561
 OXN  O30   O  O2    0  -0.481  -12.3088   -6.1982   4.1432
 OXN  C31   C  CH2   0  -0.163  -12.2189   -7.5796   4.3829
 OXN  C32   C  CH2   0  -0.168  -12.6772   -8.3368   3.1627
 OXN  O33   O  O2    0  -0.463  -11.7516   -8.1563   2.1249
 OXN  C34   C  CH2   0  -0.165  -12.1576   -8.7147   0.9050
 OXN  C35   C  CH2   0  -0.172  -11.0899   -8.4531  -0.1281
 OXN  O36   O  O2    0  -0.484  -10.9665   -7.0682  -0.3329
 OXN  C37   C  CH2   0  -0.186   -9.6733   -6.6553  -0.6901
 OXN  C38   C  CH2   0  -0.173   -9.6443   -5.1577  -0.8389
 OXN  O39   O  O2    0  -0.483  -10.4454   -4.7667  -1.9249
 OXN  C40   C  CH2   0  -0.178  -10.4536   -3.3764  -2.1147
 OXN  C41   C  CH2   0  -0.165  -11.2999   -3.0270  -3.3114
 OXN  O42   O  O2    0  -0.485  -12.6426   -3.3458  -3.0542
 OXN  C43   C  CH2   0  -0.160  -13.4879   -3.0418  -4.1352
 OXN  C44   C  CH2   0  -0.185  -14.9104   -3.4050  -3.7939
 OXN  O45   O  OH1   0  -0.672  -15.0165   -4.8021  -3.6441
 OXN  H51   H  HCH2  0   0.212  -12.4537  -12.9108   8.2006
 OXN  H52   H  HCH2  0   0.212  -12.1059  -12.8447   6.4939
 OXN  H31   H  HCH3  0   0.219  -11.6017  -15.1560   6.5954
 OXN  H32   H  HCH3  0   0.219  -11.8695  -15.1709   8.3395
 OXN  H33   H  HCH3  0   0.221  -10.3523  -15.7780   7.6741
 OXN  H41   H  HCH3  0   0.218  -10.5399  -13.4958   9.8498
 OXN  H42   H  HCH3  0   0.222   -9.1382  -14.3319   9.1812
 OXN  H43   H  HCH3  0   0.224   -9.2198  -12.5824   9.1148
 OXN  H21   H  HCH3  0   0.216   -8.7204  -14.2997   6.6604
 OXN  H22   H  HCH3  0   0.215   -9.8892  -13.5467   5.5747
 OXN  H23   H  HCH3  0   0.233   -8.8895  -12.5467   6.6206
 OXN  H81   H  HCH3  0   0.224  -13.2821  -10.8152   6.2430
 OXN  H82   H  HCH3  0   0.229  -12.9571   -9.4305   7.2824
 OXN  H83   H  HCH3  0   0.224  -13.6966  -10.8868   7.9518
 OXN  H71   H  HCH3  0   0.229  -11.3710   -9.5481   9.1142
 OXN  H72   H  HCH3  0   0.231  -11.9751  -11.0927   9.7028
 OXN  H73   H  HCH3  0   0.234  -10.2657  -10.8906   9.3655
 OXN  H10   H  HCR6  0   0.245  -11.5930  -11.3024   4.8705
 OXN  H11   H  HCR6  0   0.268  -10.0731  -10.4454   3.2219
 OXN  H13   H  HCR6  0   0.251   -7.6833   -8.7079   6.3371
 OXN  H14   H  HCR6  0   0.243   -9.2397   -9.5589   7.9940
 OXN  H161  H  HCH2  0   0.226   -8.1752  -10.1431   2.1023
 OXN  H162  H  HCH2  0   0.237   -9.0329   -8.5957   2.1861
 OXN  H171  H  HCH2  0   0.208   -7.1330   -8.6887   0.5865
 OXN  H172  H  HCH2  0   0.223   -6.0049   -8.9900   1.9077
 OXN  H191  H  HCH2  0   0.211   -4.9306   -6.9699   1.1758
 OXN  H192  H  HCH2  0   0.204   -6.1983   -6.5598   0.0167
 OXN  H201  H  HCH2  0   0.204   -4.9036   -4.6375   0.8692
 OXN  H202  H  HCH2  0   0.205   -5.4449   -4.9596   2.5163
 OXN  H221  H  HCH2  0   0.204   -6.3497   -2.7190   2.4056
 OXN  H222  H  HCH2  0   0.206   -6.0367   -2.5232   0.6808
 OXN  H231  H  HCH2  0   0.200   -8.5138   -2.5154   0.2623
 OXN  H232  H  HCH2  0   0.209   -7.8833   -1.1464   1.1781
 OXN  H251  H  HCH2  0   0.206  -10.2634   -1.0126   1.8852
 OXN  H252  H  HCH2  0   0.203  -10.7146   -2.6015   1.2638
 OXN  H261  H  HCH2  0   0.204  -12.0397   -1.8940   3.2171
 OXN  H262  H  HCH2  0   0.202  -10.5829   -1.7540   4.2032
 OXN  H281  H  HCH2  0   0.203  -11.4415   -3.3975   5.6828
 OXN  H282  H  HCH2  0   0.202  -12.8813   -3.6798   4.7024
 OXN  H291  H  HCH2  0   0.199  -12.2116   -5.5965   6.1250
 OXN  H292  H  HCH2  0   0.198  -10.6608   -5.7052   5.2894
 OXN  H311  H  HCH2  0   0.217  -11.1912   -7.8748   4.6357
 OXN  H312  H  HCH2  0   0.195  -12.8523   -7.8756   5.2322
 OXN  H321  H  HCH2  0   0.204  -13.6787   -7.9924   2.8639
 OXN  H322  H  HCH2  0   0.199  -12.7753   -9.3980   3.4319
 OXN  H341  H  HCH2  0   0.199  -12.3066   -9.8014   0.9830
 OXN  H342  H  HCH2  0   0.203  -13.1160   -8.2868   0.5749
 OXN  H351  H  HCH2  0   0.214  -11.3568   -8.9718  -1.0586
 OXN  H352  H  HCH2  0   0.203  -10.1419   -8.8896   0.2138
 OXN  H371  H  HCH2  0   0.216   -8.9489   -6.9190   0.0922
 OXN  H372  H  HCH2  0   0.200   -9.3376   -7.1335  -1.6213
 OXN  H381  H  HCH2  0   0.205   -8.6007   -4.8479  -0.9818
 OXN  H382  H  HCH2  0   0.208   -9.9841   -4.6885   0.0957
 OXN  H401  H  HCH2  0   0.203  -10.8364   -2.8583  -1.2224
 OXN  H402  H  HCH2  0   0.205   -9.4376   -2.9936  -2.2909
 OXN  H411  H  HCH2  0   0.205  -10.9299   -3.5609  -4.1988
 OXN  H412  H  HCH2  0   0.206  -11.1787   -1.9536  -3.5149
 OXN  H431  H  HCH2  0   0.203  -13.4547   -1.9690  -4.3725
 OXN  H432  H  HCH2  0   0.202  -13.1714   -3.5767  -5.0427
 OXN  H441  H  HCH2  0   0.202  -15.5466   -3.0307  -4.6060
 OXN  H442  H  HCH2  0   0.200  -15.2118   -2.8721  -2.8824
 OXN  H45   H  HOH1  0   0.455  -15.9310   -5.0121  -3.4360

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
 OXN  C5   C1    single    1.546  0.020  1.546
 OXN  C5   C6    single    1.550  0.020  1.550
 OXN  C5   H51   single    0.970  0.020  1.090
 OXN  C5   H52   single    0.970  0.020  1.090
 OXN  C1   C3    single    1.536  0.020  1.536
 OXN  C1   C4    single    1.530  0.020  1.530
 OXN  C1   C2    single    1.530  0.020  1.530
 OXN  C3   H31   single    0.970  0.020  1.090
 OXN  C3   H32   single    0.970  0.020  1.090
 OXN  C3   H33   single    0.970  0.020  1.090
 OXN  C4   H41   single    0.970  0.020  1.090
 OXN  C4   H42   single    0.970  0.020  1.090
 OXN  C4   H43   single    0.970  0.020  1.090
 OXN  C2   H21   single    0.970  0.020  1.090
 OXN  C2   H22   single    0.970  0.020  1.090
 OXN  C2   H23   single    0.970  0.020  1.090
 OXN  C6   C9    single    1.523  0.020  1.523
 OXN  C6   C8    single    1.540  0.020  1.540
 OXN  C6   C7    single    1.531  0.020  1.531
 OXN  C9   C10   aromatic  1.392  0.020  1.392
 OXN  C9   C14   aromatic  1.393  0.020  1.393
 OXN  C8   H81   single    0.970  0.020  1.090
 OXN  C8   H82   single    0.970  0.020  1.090
 OXN  C8   H83   single    0.970  0.020  1.090
 OXN  C7   H71   single    0.970  0.020  1.090
 OXN  C7   H72   single    0.970  0.020  1.090
 OXN  C7   H73   single    0.970  0.020  1.090
 OXN  C10  C11   aromatic  1.386  0.020  1.386
 OXN  C10  H10   single    0.930  0.020  1.080
 OXN  C11  C12   aromatic  1.393  0.020  1.393
 OXN  C11  H11   single    0.930  0.020  1.080
 OXN  C12  C13   aromatic  1.391  0.020  1.391
 OXN  C12  O15   single    1.352  0.020  1.352
 OXN  C13  C14   aromatic  1.387  0.020  1.387
 OXN  C13  H13   single    0.930  0.020  1.080
 OXN  C14  H14   single    0.930  0.020  1.080
 OXN  O15  C16   single    1.415  0.020  1.415
 OXN  C16  C17   single    1.505  0.020  1.505
 OXN  C16  H161  single    0.970  0.020  1.090
 OXN  C16  H162  single    0.970  0.020  1.090
 OXN  C17  O18   single    1.403  0.020  1.403
 OXN  C17  H171  single    0.970  0.020  1.090
 OXN  C17  H172  single    0.970  0.020  1.090
 OXN  O18  C19   single    1.406  0.020  1.406
 OXN  C19  C20   single    1.506  0.020  1.506
 OXN  C19  H191  single    0.970  0.020  1.090
 OXN  C19  H192  single    0.970  0.020  1.090
 OXN  C20  O21   single    1.403  0.020  1.403
 OXN  C20  H201  single    0.970  0.020  1.090
 OXN  C20  H202  single    0.970  0.020  1.090
 OXN  O21  C22   single    1.405  0.020  1.405
 OXN  C22  C23   single    1.507  0.020  1.507
 OXN  C22  H221  single    0.970  0.020  1.090
 OXN  C22  H222  single    0.970  0.020  1.090
 OXN  C23  O24   single    1.404  0.020  1.404
 OXN  C23  H231  single    0.970  0.020  1.090
 OXN  C23  H232  single    0.970  0.020  1.090
 OXN  O24  C25   single    1.403  0.020  1.403
 OXN  C25  C26   single    1.507  0.020  1.507
 OXN  C25  H251  single    0.970  0.020  1.090
 OXN  C25  H252  single    0.970  0.020  1.090
 OXN  C26  O27   single    1.403  0.020  1.403
 OXN  C26  H261  single    0.970  0.020  1.090
 OXN  C26  H262  single    0.970  0.020  1.090
 OXN  O27  C28   single    1.404  0.020  1.404
 OXN  C28  C29   single    1.507  0.020  1.507
 OXN  C28  H281  single    0.970  0.020  1.090
 OXN  C28  H282  single    0.970  0.020  1.090
 OXN  C29  O30   single    1.401  0.020  1.401
 OXN  C29  H291  single    0.970  0.020  1.090
 OXN  C29  H292  single    0.970  0.020  1.090
 OXN  O30  C31   single    1.405  0.020  1.405
 OXN  C31  C32   single    1.507  0.020  1.507
 OXN  C31  H311  single    0.970  0.020  1.090
 OXN  C31  H312  single    0.970  0.020  1.090
 OXN  C32  O33   single    1.402  0.020  1.402
 OXN  C32  H321  single    0.970  0.020  1.090
 OXN  C32  H322  single    0.970  0.020  1.090
 OXN  O33  C34   single    1.402  0.020  1.402
 OXN  C34  C35   single    1.509  0.020  1.509
 OXN  C34  H341  single    0.970  0.020  1.090
 OXN  C34  H342  single    0.970  0.020  1.090
 OXN  C35  O36   single    1.405  0.020  1.405
 OXN  C35  H351  single    0.970  0.020  1.090
 OXN  C35  H352  single    0.970  0.020  1.090
 OXN  O36  C37   single    1.404  0.020  1.404
 OXN  C37  C38   single    1.505  0.020  1.505
 OXN  C37  H371  single    0.970  0.020  1.090
 OXN  C37  H372  single    0.970  0.020  1.090
 OXN  C38  O39   single    1.405  0.020  1.405
 OXN  C38  H381  single    0.970  0.020  1.090
 OXN  C38  H382  single    0.970  0.020  1.090
 OXN  O39  C40   single    1.403  0.020  1.403
 OXN  C40  C41   single    1.507  0.020  1.507
 OXN  C40  H401  single    0.970  0.020  1.090
 OXN  C40  H402  single    0.970  0.020  1.090
 OXN  C41  O42   single    1.404  0.020  1.404
 OXN  C41  H411  single    0.970  0.020  1.090
 OXN  C41  H412  single    0.970  0.020  1.090
 OXN  O42  C43   single    1.406  0.020  1.406
 OXN  C43  C44   single    1.507  0.020  1.507
 OXN  C43  H431  single    0.970  0.020  1.090
 OXN  C43  H432  single    0.970  0.020  1.090
 OXN  C44  O45   single    1.409  0.020  1.409
 OXN  C44  H441  single    0.970  0.020  1.090
 OXN  C44  H442  single    0.970  0.020  1.090
 OXN  O45  H45   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
 OXN  H52   C5   H51   105.27  3.000
 OXN  H52   C5   C6    107.09  3.000
 OXN  H51   C5   C6    105.82  3.000
 OXN  H52   C5   C1    106.04  3.000
 OXN  H51   C5   C1    106.88  3.000
 OXN  C6    C5   C1    124.34  3.000
 OXN  C2    C1   C4    108.93  3.000
 OXN  C2    C1   C3    107.55  3.000
 OXN  C4    C1   C3    107.89  3.000
 OXN  C2    C1   C5    113.02  3.000
 OXN  C4    C1   C5    113.66  3.000
 OXN  C3    C1   C5    105.44  3.000
 OXN  H33   C3   H32   107.71  3.000
 OXN  H33   C3   H31   107.65  3.000
 OXN  H32   C3   H31   107.70  3.000
 OXN  H33   C3   C1    110.91  3.000
 OXN  H32   C3   C1    111.48  3.000
 OXN  H31   C3   C1    111.22  3.000
 OXN  H43   C4   H42   106.83  3.000
 OXN  H43   C4   H41   108.04  3.000
 OXN  H42   C4   H41   107.64  3.000
 OXN  H43   C4   C1    112.12  3.000
 OXN  H42   C4   C1    110.07  3.000
 OXN  H41   C4   C1    111.91  3.000
 OXN  H23   C2   H22   107.49  3.000
 OXN  H23   C2   H21   107.67  3.000
 OXN  H22   C2   H21   107.71  3.000
 OXN  H23   C2   C1    112.60  3.000
 OXN  H22   C2   C1    111.40  3.000
 OXN  H21   C2   C1    109.78  3.000
 OXN  C7    C6   C8    106.09  3.000
 OXN  C7    C6   C9    112.33  3.000
 OXN  C8    C6   C9    108.28  3.000
 OXN  C7    C6   C5    111.76  3.000
 OXN  C8    C6   C5    105.94  3.000
 OXN  C9    C6   C5    112.00  3.000
 OXN  C14   C9   C10   116.56  3.000
 OXN  C14   C9   C6    123.39  3.000
 OXN  C10   C9   C6    120.04  3.000
 OXN  H83   C8   H82   107.84  3.000
 OXN  H83   C8   H81   107.43  3.000
 OXN  H82   C8   H81   107.63  3.000
 OXN  H83   C8   C6    110.49  3.000
 OXN  H82   C8   C6    110.95  3.000
 OXN  H81   C8   C6    112.32  3.000
 OXN  H73   C7   H72   107.21  3.000
 OXN  H73   C7   H71   107.43  3.000
 OXN  H72   C7   H71   107.42  3.000
 OXN  H73   C7   C6    113.99  3.000
 OXN  H72   C7   C6    109.74  3.000
 OXN  H71   C7   C6    110.79  3.000
 OXN  H10   C10  C11   117.43  3.000
 OXN  H10   C10  C9    119.99  3.000
 OXN  C11   C10  C9    122.58  3.000
 OXN  H11   C11  C12   121.75  3.000
 OXN  H11   C11  C10   118.44  3.000
 OXN  C12   C11  C10   119.80  3.000
 OXN  O15   C12  C13   116.91  3.000
 OXN  O15   C12  C11   124.41  3.000
 OXN  C13   C12  C11   118.67  3.000
 OXN  H13   C13  C14   119.98  3.000
 OXN  H13   C13  C12   119.55  3.000
 OXN  C14   C13  C12   120.47  3.000
 OXN  H14   C14  C13   117.48  3.000
 OXN  H14   C14  C9    120.62  3.000
 OXN  C13   C14  C9    121.90  3.000
 OXN  C16   O15  C12   117.75  3.000
 OXN  H162  C16  H161  107.78  3.000
 OXN  H162  C16  C17   110.92  3.000
 OXN  H161  C16  C17   107.42  3.000
 OXN  H162  C16  O15   110.13  3.000
 OXN  H161  C16  O15   111.01  3.000
 OXN  C17   C16  O15   109.54  3.000
 OXN  H172  C17  H171  106.59  3.000
 OXN  H172  C17  O18   111.08  3.000
 OXN  H171  C17  O18   111.11  3.000
 OXN  H172  C17  C16   110.11  3.000
 OXN  H171  C17  C16   107.07  3.000
 OXN  O18   C17  C16   110.73  3.000
 OXN  C19   O18  C17   111.93  3.000
 OXN  H192  C19  H191  106.85  3.000
 OXN  H192  C19  C20   109.97  3.000
 OXN  H191  C19  C20   107.52  3.000
 OXN  H192  C19  O18   110.72  3.000
 OXN  H191  C19  O18   110.91  3.000
 OXN  C20   C19  O18   110.74  3.000
 OXN  H202  C20  H201  106.58  3.000
 OXN  H202  C20  O21   110.94  3.000
 OXN  H201  C20  O21   111.15  3.000
 OXN  H202  C20  C19   110.04  3.000
 OXN  H201  C20  C19   107.34  3.000
 OXN  O21   C20  C19   110.65  3.000
 OXN  C22   O21  C20   112.32  3.000
 OXN  H222  C22  H221  106.66  3.000
 OXN  H222  C22  C23   108.41  3.000
 OXN  H221  C22  C23   109.65  3.000
 OXN  H222  C22  O21   110.97  3.000
 OXN  H221  C22  O21   111.12  3.000
 OXN  C23   C22  O21   109.94  3.000
 OXN  H232  C23  H231  106.69  3.000
 OXN  H232  C23  O24   111.08  3.000
 OXN  H231  C23  O24   111.39  3.000
 OXN  H232  C23  C22   108.50  3.000
 OXN  H231  C23  C22   109.49  3.000
 OXN  O24   C23  C22   109.60  3.000
 OXN  C25   O24  C23   113.31  3.000
 OXN  H252  C25  H251  106.74  3.000
 OXN  H252  C25  C26   110.18  3.000
 OXN  H251  C25  C26   107.82  3.000
 OXN  H252  C25  O24   110.79  3.000
 OXN  H251  C25  O24   111.54  3.000
 OXN  C26   C25  O24   109.69  3.000
 OXN  H262  C26  H261  106.70  3.000
 OXN  H262  C26  O27   110.94  3.000
 OXN  H261  C26  O27   111.46  3.000
 OXN  H262  C26  C25   109.79  3.000
 OXN  H261  C26  C25   108.01  3.000
 OXN  O27   C26  C25   109.84  3.000
 OXN  C28   O27  C26   112.74  3.000
 OXN  H282  C28  H281  106.70  3.000
 OXN  H282  C28  C29   110.20  3.000
 OXN  H281  C28  C29   107.72  3.000
 OXN  H282  C28  O27   111.10  3.000
 OXN  H281  C28  O27   111.20  3.000
 OXN  C29   C28  O27   109.84  3.000
 OXN  H292  C29  H291  106.70  3.000
 OXN  H292  C29  O30   110.90  3.000
 OXN  H291  C29  O30   111.41  3.000
 OXN  H292  C29  C28   109.75  3.000
 OXN  H291  C29  C28   107.97  3.000
 OXN  O30   C29  C28   110.03  3.000
 OXN  C31   O30  C29   112.82  3.000
 OXN  H312  C31  H311  106.77  3.000
 OXN  H312  C31  C32   108.34  3.000
 OXN  H311  C31  C32   109.61  3.000
 OXN  H312  C31  O30   111.06  3.000
 OXN  H311  C31  O30   111.31  3.000
 OXN  C32   C31  O30   109.66  3.000
 OXN  H322  C32  H321  106.70  3.000
 OXN  H322  C32  O33   111.37  3.000
 OXN  H321  C32  O33   111.07  3.000
 OXN  H322  C32  C31   108.29  3.000
 OXN  H321  C32  C31   109.83  3.000
 OXN  O33   C32  C31   109.49  3.000
 OXN  C34   O33  C32   113.68  3.000
 OXN  H342  C34  H341  106.72  3.000
 OXN  H342  C34  C35   110.10  3.000
 OXN  H341  C34  C35   108.41  3.000
 OXN  H342  C34  O33   111.01  3.000
 OXN  H341  C34  O33   111.79  3.000
 OXN  C35   C34  O33   108.78  3.000
 OXN  H352  C35  H351  106.61  3.000
 OXN  H352  C35  O36   111.18  3.000
 OXN  H351  C35  O36   111.30  3.000
 OXN  H352  C35  C34   109.20  3.000
 OXN  H351  C35  C34   109.05  3.000
 OXN  O36   C35  C34   109.44  3.000
 OXN  C37   O36  C35   114.07  3.000
 OXN  H372  C37  H371  107.30  3.000
 OXN  H372  C37  C38   110.07  3.000
 OXN  H371  C37  C38   107.26  3.000
 OXN  H372  C37  O36   111.65  3.000
 OXN  H371  C37  O36   110.84  3.000
 OXN  C38   C37  O36   109.61  3.000
 OXN  H382  C38  H381  106.50  3.000
 OXN  H382  C38  O39   111.22  3.000
 OXN  H381  C38  O39   111.27  3.000
 OXN  H382  C38  C37   109.54  3.000
 OXN  H381  C38  C37   108.18  3.000
 OXN  O39   C38  C37   110.01  3.000
 OXN  C40   O39  C38   112.56  3.000
 OXN  H402  C40  H401  106.70  3.000
 OXN  H402  C40  C41   108.11  3.000
 OXN  H401  C40  C41   109.84  3.000
 OXN  H402  C40  O39   111.17  3.000
 OXN  H401  C40  O39   111.03  3.000
 OXN  C41   C40  O39   109.90  3.000
 OXN  H412  C41  H411  106.72  3.000
 OXN  H412  C41  O42   111.17  3.000
 OXN  H411  C41  O42   111.06  3.000
 OXN  H412  C41  C40   108.15  3.000
 OXN  H411  C41  C40   109.83  3.000
 OXN  O42   C41  C40   109.82  3.000
 OXN  C43   O42  C41   112.66  3.000
 OXN  H432  C43  H431  106.73  3.000
 OXN  H432  C43  C44   109.95  3.000
 OXN  H431  C43  C44   108.21  3.000
 OXN  H432  C43  O42   110.87  3.000
 OXN  H431  C43  O42   111.04  3.000
 OXN  C44   C43  O42   109.96  3.000
 OXN  H442  C44  H441  106.83  3.000
 OXN  H442  C44  O45   111.85  3.000
 OXN  H441  C44  O45   111.91  3.000
 OXN  H442  C44  C43   109.28  3.000
 OXN  H441  C44  C43   107.31  3.000
 OXN  O45   C44  C43   109.52  3.000
 OXN  H45   O45  C44   108.14  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
 OXN  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 OXN  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 OXN  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 OXN  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 OXN  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 OXN  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 OXN  CONST_07  C11  C10  C9   C6    180.00   0.0  0
 OXN  CONST_08  C13  C14  C9   C6    180.00   0.0  0
 OXN  CONST_09  O15  C12  C11  C10   180.00   0.0  0
 OXN  CONST_10  O15  C12  C13  C14   180.00   0.0  0
 OXN  CONST_11  H11  C11  C10  C9    180.00   0.0  0
 OXN  CONST_12  H13  C13  C14  C9    180.00   0.0  0
 OXN  CONST_13  H14  C14  C9   C10   180.00   0.0  0
 OXN  CONST_14  H10  C10  C11  C12   180.00   0.0  0
 OXN  Var_01    C10  C9   C6   C5     58.60  30.0  2
 OXN  Var_02    C9   C6   C5   C1     58.75  30.0  3
 OXN  Var_03    C17  C16  O15  C12  -179.90  30.0  3
 OXN  Var_04    H81  C8   C6   C9     61.28  30.0  3
 OXN  Var_05    H71  C7   C6   C9     64.08  30.0  3
 OXN  Var_06    C6   C5   C1   C3    176.36  30.0  3
 OXN  Var_07    O18  C17  C16  O15   -65.83  30.0  3
 OXN  Var_08    C20  C19  O18  C17  -174.00  30.0  3
 OXN  Var_09    O21  C20  C19  O18   -65.15  30.0  3
 OXN  Var_10    C23  C22  O21  C20  -175.96  30.0  3
 OXN  Var_11    O24  C23  C22  O21    69.78  30.0  3
 OXN  Var_12    C26  C25  O24  C23  -172.85  30.0  3
 OXN  Var_13    O27  C26  C25  O24   -61.49  30.0  3
 OXN  Var_14    C29  C28  O27  C26  -173.83  30.0  3
 OXN  Var_15    O30  C29  C28  O27   -64.19  30.0  3
 OXN  Var_16    C32  C31  O30  C29  -171.21  30.0  3
 OXN  Var_17    O33  C32  C31  O30    68.68  30.0  3
 OXN  Var_18    C35  C34  O33  C32   179.78  30.0  3
 OXN  Var_19    O36  C35  C34  O33   -63.51  30.0  3
 OXN  Var_20    C38  C37  O36  C35  -178.12  30.0  3
 OXN  Var_21    O39  C38  C37  O36   -65.88  30.0  3
 OXN  Var_22    C41  C40  O39  C38   178.58  30.0  3
 OXN  Var_23    O42  C41  C40  O39    66.01  30.0  3
 OXN  Var_24    C44  C43  O42  C41  -179.91  30.0  3
 OXN  Var_25    O45  C44  C43  O42   -65.67  30.0  3
 OXN  Var_26    H31  C3   C1   C5     59.60  30.0  3
 OXN  Var_27    H41  C4   C1   C5     48.87  30.0  3
 OXN  Var_28    H21  C2   C1   C5   -171.07  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
 OXN  plan-1  C6   0.020
 OXN  plan-1  C9   0.020
 OXN  plan-1  C10  0.020
 OXN  plan-1  C11  0.020
 OXN  plan-1  C12  0.020
 OXN  plan-1  C13  0.020
 OXN  plan-1  C14  0.020
 OXN  plan-1  O15  0.020
 OXN  plan-1  H10  0.020
 OXN  plan-1  H11  0.020
 OXN  plan-1  H13  0.020
 OXN  plan-1  H14  0.020

