# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:22:19 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 CE9  CE9  3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol  ligand  102  40  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CE9
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
 CE9  C1    C  CH3   0  -0.663   5.3277  10.3895   0.7712
 CE9  C2    C  CH2   0  -0.418   6.2615   9.5592   1.6398
 CE9  C3    C  CH2   0  -0.411   5.6207   9.1199   2.9506
 CE9  C4    C  CH2   0  -0.423   6.5501   8.2936   3.8290
 CE9  C5    C  CH2   0  -0.425   5.8902   7.8017   5.1109
 CE9  C6    C  CH2   0  -0.409   6.7982   6.9283   5.9649
 CE9  C7    C  CH2   0  -0.412   6.1289   6.4264   7.2383
 CE9  C8    C  CH2   0  -0.425   7.0526   5.5884   8.1105
 CE9  C9    C  CH2   0  -0.413   6.3921   5.0780   9.3847
 CE9  C10   C  CH2   0  -0.414   7.3214   4.2186  10.2313
 CE9  C11   C  CH2   0  -0.460   6.7124   3.8129  11.5695
 CE9  C12   C  CH2   0  -0.141   7.6332   2.9482  12.4073
 CE9  O13   O  O2    0  -0.481   7.8577   1.7352  11.7311
 CE9  C14   C  CH2   0  -0.165   8.9155   0.9743  12.2471
 CE9  C15   C  CH2   0  -0.168   9.1353  -0.2246  11.3583
 CE9  O16   O  O2    0  -0.479   9.5117   0.2137  10.0794
 CE9  C17   C  CH2   0  -0.165   9.5506  -0.8083   9.1195
 CE9  C18   C  CH2   0  -0.169   9.7174  -0.2026   7.7485
 CE9  O19   O  O2    0  -0.478   8.5920   0.5814   7.4464
 CE9  C20   C  CH2   0  -0.165   8.5947   1.0682   6.1307
 CE9  C21   C  CH2   0  -0.180   7.3751   1.9266   5.9162
 CE9  O22   O  O2    0  -0.477   6.2150   1.1539   6.0763
 CE9  C23   C  CH2   0  -0.173   5.0365   1.8918   5.8940
 CE9  C24   C  CH2   0  -0.166   3.8379   1.0098   6.1303
 CE9  O25   O  O2    0  -0.483   3.8085  -0.0147   5.1712
 CE9  C26   C  CH2   0  -0.170   2.6813  -0.8439   5.2964
 CE9  C27   C  CH2   0  -0.169   2.7402  -1.9405   4.2648
 CE9  O28   O  O2    0  -0.483   2.6796  -1.3834   2.9777
 CE9  C29   C  CH2   0  -0.169   2.7246  -2.3497   1.9595
 CE9  C30   C  CH2   0  -0.168   2.7651  -1.6642   0.6177
 CE9  O31   O  O2    0  -0.483   3.9710  -0.9563   0.4926
 CE9  C32   C  CH2   0  -0.167   4.0499  -0.1963  -0.6847
 CE9  C33   C  CH2   0  -0.170   5.3215   0.6136  -0.6748
 CE9  O34   O  O2    0  -0.480   5.2831   1.5246   0.3930
 CE9  C35   C  CH2   0  -0.168   6.4077   2.3624   0.4442
 CE9  C36   C  CH2   0  -0.170   6.3160   3.2438   1.6633
 CE9  O37   O  O2    0  -0.484   5.1940   4.0815   1.5547
 CE9  C38   C  CH2   0  -0.183   4.9712   4.8733   2.6931
 CE9  C39   C  CH2   0  -0.199   3.6543   5.5973   2.5211
 CE9  OXT   O  OH1   0  -0.663   2.5538   4.7235   2.4523
 CE9  H11   H  HCH3  0   0.216   5.0247  11.3052   1.2823
 CE9  H12   H  HCH3  0   0.226   5.8025  10.6769  -0.1675
 CE9  H13   H  HCH3  0   0.215   4.4193   9.8357   0.5259
 CE9  H21   H  HCH2  0   0.210   6.5892   8.6736   1.0860
 CE9  H22   H  HCH2  0   0.211   7.1690  10.1318   1.8547
 CE9  H31   H  HCH2  0   0.205   4.7157   8.5407   2.7320
 CE9  H32   H  HCH2  0   0.210   5.2823  10.0026   3.5047
 CE9  H41   H  HCH2  0   0.216   7.4387   8.8832   4.0792
 CE9  H42   H  HCH2  0   0.206   6.9171   7.4330   3.2575
 CE9  H51   H  HCH2  0   0.214   5.5527   8.6631   5.6977
 CE9  H52   H  HCH2  0   0.208   4.9821   7.2416   4.8594
 CE9  H61   H  HCH2  0   0.210   7.7019   7.4894   6.2269
 CE9  H62   H  HCH2  0   0.202   7.1397   6.0694   5.3750
 CE9  H71   H  HCH2  0   0.205   5.2420   5.8386   6.9747
 CE9  H72   H  HCH2  0   0.209   5.7614   7.2820   7.8159
 CE9  H81   H  HCH2  0   0.211   7.9379   6.1774   8.3743
 CE9  H82   H  HCH2  0   0.212   7.4266   4.7371   7.5307
 CE9  H91   H  HCH2  0   0.207   6.0417   5.9328   9.9741
 CE9  H92   H  HCH2  0   0.207   5.4959   4.5026   9.1257
 CE9  H101  H  HCH2  0   0.205   8.2510   4.7684  10.4179
 CE9  H102  H  HCH2  0   0.220   7.6076   3.3241   9.6697
 CE9  H111  H  HCH2  0   0.219   5.7641   3.2893  11.4096
 CE9  H112  H  HCH2  0   0.222   6.4706   4.7091  12.1487
 CE9  H121  H  HCH2  0   0.205   7.1935   2.7658  13.3985
 CE9  H122  H  HCH2  0   0.190   8.5830   3.4775  12.5760
 CE9  H141  H  HCH2  0   0.201   9.8373   1.5713  12.3073
 CE9  H142  H  HCH2  0   0.201   8.7030   0.6161  13.2647
 CE9  H151  H  HCH2  0   0.202   8.2156  -0.8256  11.3124
 CE9  H152  H  HCH2  0   0.203   9.9074  -0.8604  11.8143
 CE9  H171  H  HCH2  0   0.204  10.3866  -1.5002   9.2959
 CE9  H172  H  HCH2  0   0.202   8.6300  -1.4093   9.1471
 CE9  H181  H  HCH2  0   0.205   9.8376  -1.0220   7.0260
 CE9  H182  H  HCH2  0   0.204  10.6393   0.3961   7.7074
 CE9  H201  H  HCH2  0   0.206   9.4822   1.6850   5.9306
 CE9  H202  H  HCH2  0   0.206   8.6097   0.2426   5.4043
 CE9  H211  H  HCH2  0   0.202   7.4303   2.3621   4.9078
 CE9  H212  H  HCH2  0   0.206   7.3865   2.7681   6.6248
 CE9  H231  H  HCH2  0   0.204   4.9820   2.7375   6.5957
 CE9  H232  H  HCH2  0   0.197   4.9921   2.3182   4.8801
 CE9  H241  H  HCH2  0   0.208   2.9379   1.6377   6.0711
 CE9  H242  H  HCH2  0   0.207   3.8705   0.5969   7.1490
 CE9  H261  H  HCH2  0   0.207   2.6401  -1.3124   6.2898
 CE9  H262  H  HCH2  0   0.205   1.7535  -0.2648   5.1814
 CE9  H271  H  HCH2  0   0.206   1.8993  -2.6256   4.4443
 CE9  H272  H  HCH2  0   0.205   3.6598  -2.5300   4.3935
 CE9  H291  H  HCH2  0   0.204   3.6028  -3.0019   2.0729
 CE9  H292  H  HCH2  0   0.206   1.8399  -3.0013   1.9895
 CE9  H301  H  HCH2  0   0.204   1.9012  -0.9913   0.5164
 CE9  H302  H  HCH2  0   0.206   2.6656  -2.4293  -0.1652
 CE9  H321  H  HCH2  0   0.205   4.0532  -0.8364  -1.5783
 CE9  H322  H  HCH2  0   0.204   3.1840   0.4752  -0.7772
 CE9  H331  H  HCH2  0   0.206   5.4038   1.1324  -1.6403
 CE9  H332  H  HCH2  0   0.205   6.1948  -0.0499  -0.5952
 CE9  H351  H  HCH2  0   0.208   7.3379   1.7811   0.5128
 CE9  H352  H  HCH2  0   0.206   6.4838   2.9779  -0.4639
 CE9  H361  H  HCH2  0   0.212   7.2434   3.8274   1.7437
 CE9  H362  H  HCH2  0   0.200   6.2515   2.6198   2.5670
 CE9  H381  H  HCH2  0   0.198   4.9415   4.2523   3.6012
 CE9  H382  H  HCH2  0   0.205   5.7776   5.6077   2.8319
 CE9  H391  H  HCH2  0   0.203   3.7132   6.2504   1.6398
 CE9  H392  H  HCH2  0   0.228   3.5008   6.2448   3.3869
 CE9  HXT   H  HOH1  0   0.445   2.6944   4.1280   1.7095

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
 CE9  C1   C2    single  1.522  0.020  1.522
 CE9  C1   H11   single  0.970  0.020  1.090
 CE9  C1   H12   single  0.970  0.020  1.090
 CE9  C1   H13   single  0.970  0.020  1.090
 CE9  C2   C3    single  1.524  0.020  1.524
 CE9  C2   H21   single  0.970  0.020  1.090
 CE9  C2   H22   single  0.970  0.020  1.090
 CE9  C3   C4    single  1.523  0.020  1.523
 CE9  C3   H31   single  0.970  0.020  1.090
 CE9  C3   H32   single  0.970  0.020  1.090
 CE9  C4   C5    single  1.523  0.020  1.523
 CE9  C4   H41   single  0.970  0.020  1.090
 CE9  C4   H42   single  0.970  0.020  1.090
 CE9  C5   C6    single  1.522  0.020  1.522
 CE9  C5   H51   single  0.970  0.020  1.090
 CE9  C5   H52   single  0.970  0.020  1.090
 CE9  C6   C7    single  1.524  0.020  1.524
 CE9  C6   H61   single  0.970  0.020  1.090
 CE9  C6   H62   single  0.970  0.020  1.090
 CE9  C7   C8    single  1.522  0.020  1.522
 CE9  C7   H71   single  0.970  0.020  1.090
 CE9  C7   H72   single  0.970  0.020  1.090
 CE9  C8   C9    single  1.523  0.020  1.523
 CE9  C8   H81   single  0.970  0.020  1.090
 CE9  C8   H82   single  0.970  0.020  1.090
 CE9  C9   C10   single  1.523  0.020  1.523
 CE9  C9   H91   single  0.970  0.020  1.090
 CE9  C9   H92   single  0.970  0.020  1.090
 CE9  C10  C11   single  1.525  0.020  1.525
 CE9  C10  H101  single  0.970  0.020  1.090
 CE9  C10  H102  single  0.970  0.020  1.090
 CE9  C11  C12   single  1.516  0.020  1.516
 CE9  C11  H111  single  0.970  0.020  1.090
 CE9  C11  H112  single  0.970  0.020  1.090
 CE9  C12  O13   single  1.407  0.020  1.407
 CE9  C12  H121  single  0.970  0.020  1.090
 CE9  C12  H122  single  0.970  0.020  1.090
 CE9  O13  C14   single  1.401  0.020  1.401
 CE9  C14  C15   single  1.509  0.020  1.509
 CE9  C14  H141  single  0.970  0.020  1.090
 CE9  C14  H142  single  0.970  0.020  1.090
 CE9  C15  O16   single  1.403  0.020  1.403
 CE9  C15  H151  single  0.970  0.020  1.090
 CE9  C15  H152  single  0.970  0.020  1.090
 CE9  O16  C17   single  1.403  0.020  1.403
 CE9  C17  C18   single  1.508  0.020  1.508
 CE9  C17  H171  single  0.970  0.020  1.090
 CE9  C17  H172  single  0.970  0.020  1.090
 CE9  C18  O19   single  1.404  0.020  1.404
 CE9  C18  H181  single  0.970  0.020  1.090
 CE9  C18  H182  single  0.970  0.020  1.090
 CE9  O19  C20   single  1.403  0.020  1.403
 CE9  C20  C21   single  1.507  0.020  1.507
 CE9  C20  H201  single  0.970  0.020  1.090
 CE9  C20  H202  single  0.970  0.020  1.090
 CE9  C21  O22   single  1.403  0.020  1.403
 CE9  C21  H211  single  0.970  0.020  1.090
 CE9  C21  H212  single  0.970  0.020  1.090
 CE9  O22  C23   single  1.402  0.020  1.402
 CE9  C23  C24   single  1.507  0.020  1.507
 CE9  C23  H231  single  0.970  0.020  1.090
 CE9  C23  H232  single  0.970  0.020  1.090
 CE9  C24  O25   single  1.404  0.020  1.404
 CE9  C24  H241  single  0.970  0.020  1.090
 CE9  C24  H242  single  0.970  0.020  1.090
 CE9  O25  C26   single  1.405  0.020  1.405
 CE9  C26  C27   single  1.507  0.020  1.507
 CE9  C26  H261  single  0.970  0.020  1.090
 CE9  C26  H262  single  0.970  0.020  1.090
 CE9  C27  O28   single  1.404  0.020  1.404
 CE9  C27  H271  single  0.970  0.020  1.090
 CE9  C27  H272  single  0.970  0.020  1.090
 CE9  O28  C29   single  1.404  0.020  1.404
 CE9  C29  C30   single  1.507  0.020  1.507
 CE9  C29  H291  single  0.970  0.020  1.090
 CE9  C29  H292  single  0.970  0.020  1.090
 CE9  C30  O31   single  1.404  0.020  1.404
 CE9  C30  H301  single  0.970  0.020  1.090
 CE9  C30  H302  single  0.970  0.020  1.090
 CE9  O31  C32   single  1.404  0.020  1.404
 CE9  C32  C33   single  1.508  0.020  1.508
 CE9  C32  H321  single  0.970  0.020  1.090
 CE9  C32  H322  single  0.970  0.020  1.090
 CE9  C33  O34   single  1.404  0.020  1.404
 CE9  C33  H331  single  0.970  0.020  1.090
 CE9  C33  H332  single  0.970  0.020  1.090
 CE9  O34  C35   single  1.403  0.020  1.403
 CE9  C35  C36   single  1.507  0.020  1.507
 CE9  C35  H351  single  0.970  0.020  1.090
 CE9  C35  H352  single  0.970  0.020  1.090
 CE9  C36  O37   single  1.404  0.020  1.404
 CE9  C36  H361  single  0.970  0.020  1.090
 CE9  C36  H362  single  0.970  0.020  1.090
 CE9  O37  C38   single  1.404  0.020  1.404
 CE9  C38  C39   single  1.513  0.020  1.513
 CE9  C38  H381  single  0.970  0.020  1.090
 CE9  C38  H382  single  0.970  0.020  1.090
 CE9  C39  OXT   single  1.407  0.020  1.407
 CE9  C39  H391  single  0.970  0.020  1.090
 CE9  C39  H392  single  0.970  0.020  1.090
 CE9  OXT  HXT   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
 CE9  H13   C1   H12   107.61  3.000
 CE9  H13   C1   H11   107.44  3.000
 CE9  H12   C1   H11   107.63  3.000
 CE9  H13   C1   C2    111.22  3.000
 CE9  H12   C1   C2    111.59  3.000
 CE9  H11   C1   C2    111.15  3.000
 CE9  H22   C2   H21   105.93  3.000
 CE9  H22   C2   C3    109.31  3.000
 CE9  H21   C2   C3    109.14  3.000
 CE9  H22   C2   C1    109.60  3.000
 CE9  H21   C2   C1    109.65  3.000
 CE9  C3    C2   C1    112.97  3.000
 CE9  H32   C3   H31   105.75  3.000
 CE9  H32   C3   C4    109.50  3.000
 CE9  H31   C3   C4    109.40  3.000
 CE9  H32   C3   C2    109.43  3.000
 CE9  H31   C3   C2    109.14  3.000
 CE9  C4    C3   C2    113.33  3.000
 CE9  H42   C4   H41   105.66  3.000
 CE9  H42   C4   C5    109.28  3.000
 CE9  H41   C4   C5    109.45  3.000
 CE9  H42   C4   C3    109.24  3.000
 CE9  H41   C4   C3    109.57  3.000
 CE9  C5    C4   C3    113.35  3.000
 CE9  H52   C5   H51   105.64  3.000
 CE9  H52   C5   C6    109.25  3.000
 CE9  H51   C5   C6    109.54  3.000
 CE9  H52   C5   C4    109.32  3.000
 CE9  H51   C5   C4    109.28  3.000
 CE9  C6    C5   C4    113.51  3.000
 CE9  H62   C6   H61   105.84  3.000
 CE9  H62   C6   C7    109.17  3.000
 CE9  H61   C6   C7    109.34  3.000
 CE9  H62   C6   C5    109.47  3.000
 CE9  H61   C6   C5    109.42  3.000
 CE9  C7    C6   C5    113.32  3.000
 CE9  H72   C7   H71   105.91  3.000
 CE9  H72   C7   C8    109.35  3.000
 CE9  H71   C7   C8    109.48  3.000
 CE9  H72   C7   C6    109.31  3.000
 CE9  H71   C7   C6    109.34  3.000
 CE9  C8    C7   C6    113.19  3.000
 CE9  H82   C8   H81   105.62  3.000
 CE9  H82   C8   C9    109.28  3.000
 CE9  H81   C8   C9    109.22  3.000
 CE9  H82   C8   C7    109.37  3.000
 CE9  H81   C8   C7    109.41  3.000
 CE9  C9    C8   C7    113.62  3.000
 CE9  H92   C9   H91   105.97  3.000
 CE9  H92   C9   C10   109.52  3.000
 CE9  H91   C9   C10   109.65  3.000
 CE9  H92   C9   C8    109.44  3.000
 CE9  H91   C9   C8    109.09  3.000
 CE9  C10   C9   C8    112.93  3.000
 CE9  H102  C10  H101  106.00  3.000
 CE9  H102  C10  C11   109.72  3.000
 CE9  H101  C10  C11   108.82  3.000
 CE9  H102  C10  C9    109.61  3.000
 CE9  H101  C10  C9    109.22  3.000
 CE9  C11   C10  C9    113.22  3.000
 CE9  H112  C11  H111  106.12  3.000
 CE9  H112  C11  C12   108.00  3.000
 CE9  H111  C11  C12   109.51  3.000
 CE9  H112  C11  C10   109.56  3.000
 CE9  H111  C11  C10   110.17  3.000
 CE9  C12   C11  C10   113.21  3.000
 CE9  H122  C12  H121  106.66  3.000
 CE9  H122  C12  O13   110.53  3.000
 CE9  H121  C12  O13   110.74  3.000
 CE9  H122  C12  C11   109.55  3.000
 CE9  H121  C12  C11   110.49  3.000
 CE9  O13   C12  C11   108.86  3.000
 CE9  C14   O13  C12   114.31  3.000
 CE9  H142  C14  H141  106.74  3.000
 CE9  H142  C14  C15   108.34  3.000
 CE9  H141  C14  C15   109.97  3.000
 CE9  H142  C14  O13   111.83  3.000
 CE9  H141  C14  O13   110.97  3.000
 CE9  C15   C14  O13   108.94  3.000
 CE9  H152  C15  H151  106.77  3.000
 CE9  H152  C15  O16   111.74  3.000
 CE9  H151  C15  O16   110.91  3.000
 CE9  H152  C15  C14   108.52  3.000
 CE9  H151  C15  C14   109.70  3.000
 CE9  O16   C15  C14   109.14  3.000
 CE9  C17   O16  C15   113.80  3.000
 CE9  H172  C17  H171  106.78  3.000
 CE9  H172  C17  C18   109.57  3.000
 CE9  H171  C17  C18   108.33  3.000
 CE9  H172  C17  O16   110.97  3.000
 CE9  H171  C17  O16   111.70  3.000
 CE9  C18   C17  O16   109.42  3.000
 CE9  H182  C18  H181  106.83  3.000
 CE9  H182  C18  O19   111.08  3.000
 CE9  H181  C18  O19   111.25  3.000
 CE9  H182  C18  C17   110.20  3.000
 CE9  H181  C18  C17   108.08  3.000
 CE9  O19   C18  C17   109.33  3.000
 CE9  C20   O19  C18   113.20  3.000
 CE9  H202  C20  H201  106.86  3.000
 CE9  H202  C20  C21   110.16  3.000
 CE9  H201  C20  C21   107.94  3.000
 CE9  H202  C20  O19   111.04  3.000
 CE9  H201  C20  O19   111.53  3.000
 CE9  C21   C20  O19   109.25  3.000
 CE9  H212  C21  H211  106.68  3.000
 CE9  H212  C21  O22   110.87  3.000
 CE9  H211  C21  O22   111.36  3.000
 CE9  H212  C21  C20   109.61  3.000
 CE9  H211  C21  C20   108.39  3.000
 CE9  O22   C21  C20   109.83  3.000
 CE9  C23   O22  C21   112.97  3.000
 CE9  H232  C23  H231  106.71  3.000
 CE9  H232  C23  C24   109.82  3.000
 CE9  H231  C23  C24   108.09  3.000
 CE9  H232  C23  O22   110.95  3.000
 CE9  H231  C23  O22   111.30  3.000
 CE9  C24   C23  O22   109.89  3.000
 CE9  H242  C24  H241  106.79  3.000
 CE9  H242  C24  O25   111.07  3.000
 CE9  H241  C24  O25   111.29  3.000
 CE9  H242  C24  C23   109.96  3.000
 CE9  H241  C24  C23   107.98  3.000
 CE9  O25   C24  C23   109.67  3.000
 CE9  C26   O25  C24   112.75  3.000
 CE9  H262  C26  H261  106.70  3.000
 CE9  H262  C26  C27   110.16  3.000
 CE9  H261  C26  C27   108.06  3.000
 CE9  H262  C26  O25   110.90  3.000
 CE9  H261  C26  O25   111.24  3.000
 CE9  C27   C26  O25   109.71  3.000
 CE9  H272  C27  H271  106.65  3.000
 CE9  H272  C27  O28   110.86  3.000
 CE9  H271  C27  O28   111.34  3.000
 CE9  H272  C27  C26   110.03  3.000
 CE9  H271  C27  C26   108.17  3.000
 CE9  O28   C27  C26   109.71  3.000
 CE9  C29   O28  C27   112.97  3.000
 CE9  H292  C29  H291  106.76  3.000
 CE9  H292  C29  C30   108.40  3.000
 CE9  H291  C29  C30   109.87  3.000
 CE9  H292  C29  O28   111.25  3.000
 CE9  H291  C29  O28   111.03  3.000
 CE9  C30   C29  O28   109.47  3.000
 CE9  H302  C30  H301  106.80  3.000
 CE9  H302  C30  O31   111.42  3.000
 CE9  H301  C30  O31   110.98  3.000
 CE9  H302  C30  C29   108.37  3.000
 CE9  H301  C30  C29   109.83  3.000
 CE9  O31   C30  C29   109.38  3.000
 CE9  C32   O31  C30   113.34  3.000
 CE9  H322  C32  H321  106.83  3.000
 CE9  H322  C32  C33   109.67  3.000
 CE9  H321  C32  C33   108.40  3.000
 CE9  H322  C32  O31   110.91  3.000
 CE9  H321  C32  O31   111.51  3.000
 CE9  C33   C32  O31   109.44  3.000
 CE9  H332  C33  H331  106.79  3.000
 CE9  H332  C33  O34   110.99  3.000
 CE9  H331  C33  O34   111.33  3.000
 CE9  H332  C33  C32   110.25  3.000
 CE9  H331  C33  C32   108.12  3.000
 CE9  O34   C33  C32   109.30  3.000
 CE9  C35   O34  C33   113.15  3.000
 CE9  H352  C35  H351  106.79  3.000
 CE9  H352  C35  C36   110.18  3.000
 CE9  H351  C35  C36   108.09  3.000
 CE9  H352  C35  O34   111.07  3.000
 CE9  H351  C35  O34   111.39  3.000
 CE9  C36   C35  O34   109.26  3.000
 CE9  H362  C36  H361  106.90  3.000
 CE9  H362  C36  O37   110.79  3.000
 CE9  H361  C36  O37   111.30  3.000
 CE9  H362  C36  C35   109.65  3.000
 CE9  H361  C36  C35   108.57  3.000
 CE9  O37   C36  C35   109.57  3.000
 CE9  C38   O37  C36   113.60  3.000
 CE9  H382  C38  H381  107.01  3.000
 CE9  H382  C38  C39   109.46  3.000
 CE9  H381  C38  C39   109.90  3.000
 CE9  H382  C38  O37   111.26  3.000
 CE9  H381  C38  O37   110.80  3.000
 CE9  C39   C38  O37   108.41  3.000
 CE9  H392  C39  H391  106.92  3.000
 CE9  H392  C39  OXT   107.29  3.000
 CE9  H391  C39  OXT   111.84  3.000
 CE9  H392  C39  C38   108.43  3.000
 CE9  H391  C39  C38   109.21  3.000
 CE9  OXT   C39  C38   112.91  3.000
 CE9  HXT   OXT  C39   107.92  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
 CE9  Var_01  C4   C3   C2   C1   -179.74  30.0  3
 CE9  Var_02  C5   C4   C3   C2   -177.42  30.0  3
 CE9  Var_03  C6   C5   C4   C3    177.66  30.0  3
 CE9  Var_04  C7   C6   C5   C4   -179.37  30.0  3
 CE9  Var_05  C8   C7   C6   C5   -178.25  30.0  3
 CE9  Var_06  C9   C8   C7   C6   -179.83  30.0  3
 CE9  Var_07  C10  C9   C8   C7    178.84  30.0  3
 CE9  Var_08  C11  C10  C9   C8    174.56  30.0  3
 CE9  Var_09  C12  C11  C10  C9    179.53  30.0  3
 CE9  Var_10  O13  C12  C11  C10   -63.84  30.0  3
 CE9  Var_11  C15  C14  O13  C12  -174.56  30.0  3
 CE9  Var_12  O16  C15  C14  O13    62.75  30.0  3
 CE9  Var_13  C18  C17  O16  C15   169.86  30.0  3
 CE9  Var_14  O19  C18  C17  O16   -63.87  30.0  3
 CE9  Var_15  C21  C20  O19  C18  -178.33  30.0  3
 CE9  Var_16  O22  C21  C20  O19   -62.39  30.0  3
 CE9  Var_17  C24  C23  O22  C21  -177.95  30.0  3
 CE9  Var_18  O25  C24  C23  O22   -63.71  30.0  3
 CE9  Var_19  C27  C26  O25  C24  -178.28  30.0  3
 CE9  Var_20  O28  C27  C26  O25   -63.53  30.0  3
 CE9  Var_21  C30  C29  O28  C27  -175.55  30.0  3
 CE9  Var_22  O31  C30  C29  O28    65.74  30.0  3
 CE9  Var_23  C33  C32  O31  C30   175.28  30.0  3
 CE9  Var_24  O34  C33  C32  O31   -63.43  30.0  3
 CE9  Var_25  C36  C35  O34  C33  -176.66  30.0  3
 CE9  Var_26  O37  C36  C35  O34   -63.46  30.0  3
 CE9  Var_27  C39  C38  O37  C36  -173.22  30.0  3
 CE9  Var_28  OXT  C39  C38  O37    63.59  30.0  3
 CE9  Var_29  H11  C1   C2   C3     60.84  30.0  3

