# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 14:20:05 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl
#
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
 CNE  CNE  '(3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid'  ligand  79  44  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CNE
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
 CNE  C24   C   CR16   0  -0.360   2.2508  -0.1741    6.8355
 CNE  C25   C   CR6    0   0.380   1.9354  -0.3780    5.4910
 CNE  C20   C   CR6    0   0.064   0.6814  -0.8985    5.1375
 CNE  C21   C   CR16   0  -0.362  -0.2184  -1.1987    6.1410
 CNE  C22   C   CR6    0   0.139   0.0766  -1.0069    7.4958
 CNE  C23   C   CR16   0  -0.310   1.3298  -0.4862    7.8187
 CNE  C26   C   C1     0  -0.213  -0.9272  -1.3525    8.4875
 CNE  C27   C   C1     0  -0.441  -0.8187  -1.2420    9.8187
 CNE  C28   C   C      0   0.594  -1.9298  -1.6377   10.6922
 CNE  O7    O   O2     0  -0.466  -1.6163  -1.4680   11.9735
 CNE  O6    O   O      0  -0.464  -3.0007  -2.0652   10.3228
 CNE  C29   C   CH3    0  -0.423  -2.6006  -1.8182   12.9433
 CNE  O8    O   O2     0  -0.458   2.7607  -0.1039    4.4734
 CNE  C30   C   CH2    0  -0.196   4.0729   0.3778    4.7450
 CNE  C31   C   CH3    0  -0.682   4.8239   0.4644    3.4388
 CNE  C19   C   CH2    0  -0.676   0.3322  -1.0914    3.6933
 CNE  C18   C   C      0   0.579   0.0260   0.2346    3.0155
 CNE  N2    N   NH1    0  -0.631   0.4510   0.3320    1.7449
 CNE  O5    O   O      0  -0.487  -0.5908   1.1155    3.5937
 CNE  C14   C   CH1    0  -0.217   0.1766   1.4570    0.8905
 CNE  C13   C   C      0   0.575  -0.3138   0.9439   -0.4603
 CNE  C15   C   CH1    0  -0.225   1.3950   2.3923    0.7214
 CNE  C17   C   CH3    0  -0.666   1.8387   2.9547    2.0665
 CNE  C16   C   CH3    0  -0.681   2.5527   1.7049    0.0053
 CNE  O4    O   O      0  -0.488  -0.1870  -0.2216   -0.8080
 CNE  N1    N   NH1    0  -0.635  -0.8729   1.8668   -1.2526
 CNE  C10   C   CH1    0  -0.154  -1.3885   1.5144   -2.5490
 CNE  C9    C   C      0   0.426  -0.2848   0.9870   -3.4489
 CNE  C11   C   CH2    0  -0.626  -2.0126   2.7323   -3.2222
 CNE  C12   C   C      0   0.424  -3.3121   3.2363   -2.5483
 CNE  O2    O   OC    -1  -0.609  -3.6230   4.4132   -2.8067
 CNE  O3    O   O      0  -0.593  -3.9427   2.4242   -1.8484
 CNE  C8    C   CH2    0  -0.677  -0.7237  -0.0664   -4.4268
 CNE  O1    O   O      0  -0.383   0.8475   1.4024   -3.4185
 CNE  S1    S   S2     0   0.021   0.5287  -0.2880   -5.7080
 CNE  C7    C   CH2    0  -0.613  -0.3726  -1.4697   -6.7631
 CNE  C6    C   CR6    0  -0.027   0.4390  -1.7012   -7.9970
 CNE  C5    C   CR6    0   0.536   1.3536  -2.7450   -8.0694
 CNE  C4    C   CR16   0  -0.397   2.1406  -2.9964   -9.1746
 CNE  C3    C   CR16   0  -0.258   2.0235  -2.1567  -10.2710
 CNE  C2    C   CR16   0  -0.215   1.1380  -1.0903  -10.2500
 CNE  C1    C   CR6    0  -0.067   0.3677  -0.8736   -9.1183
 CNE  F1    F   F      0  -0.303   1.4748  -3.5505   -7.0054
 CNE  CL1   CL  CL     0  -0.109  -0.7169   0.4748   -9.1107
 CNE  H24   H   HCR6   0   0.286   3.2086   0.2305    7.1316
 CNE  H21   H   HCR6   0   0.256  -1.1863  -1.6017    5.8639
 CNE  H23   H   HCR6   0   0.262   1.6056  -0.3160    8.8512
 CNE  H26   H   H      0   0.266  -1.8579  -1.7427    8.0858
 CNE  H27   H   H      0   0.274   0.0785  -0.8642   10.2933
 CNE  H291  H   HCH3   0   0.250  -2.1467  -1.6291   13.9118
 CNE  H292  H   HCH3   0   0.237  -3.4978  -1.2073   12.8414
 CNE  H293  H   HCH3   0   0.237  -2.8760  -2.8706   12.8742
 CNE  H301  H   HCH2   0   0.234   4.5869  -0.3019    5.4319
 CNE  H302  H   HCH2   0   0.230   4.0162   1.3590    5.2269
 CNE  H311  H   HCH3   0   0.240   5.8281   0.8429    3.6271
 CNE  H312  H   HCH3   0   0.236   4.9165  -0.5141    2.9679
 CNE  H313  H   HCH3   0   0.236   4.3370   1.1423    2.7378
 CNE  H191  H   HCH2   0   0.277   1.1171  -1.6340    3.1626
 CNE  H192  H   HCH2   0   0.296  -0.5714  -1.7022    3.6179
 CNE  HN2   H   HNH1   0   0.398   0.9154  -0.4611    1.3323
 CNE  H14   H   HCH1   0   0.289  -0.6273   2.0342    1.3538
 CNE  H15   H   HCH1   0   0.233   1.0615   3.2337    0.1047
 CNE  H171  H   HCH3   0   0.234   2.6245   3.6966    1.9197
 CNE  H172  H   HCH3   0   0.232   1.0175   3.4352    2.5982
 CNE  H173  H   HCH3   0   0.228   2.2415   2.1722    2.7112
 CNE  H161  H   HCH3   0   0.220   2.8721   0.8062    0.5366
 CNE  H162  H   HCH3   0   0.243   2.2955   1.4223   -1.0158
 CNE  H163  H   HCH3   0   0.237   3.4140   2.3719   -0.0483
 CNE  HN1   H   HNH1   0   0.408  -0.9967   2.8087   -0.9163
 CNE  H10   H   HCH1   0   0.269  -2.1576   0.7427   -2.4472
 CNE  H111  H   HCH2   0   0.246  -1.2765   3.5384   -3.2849
 CNE  H112  H   HCH2   0   0.266  -2.2663   2.4764   -4.2566
 CNE  H81   H   HCH2   0   0.297  -1.6899   0.2018   -4.8629
 CNE  H82   H   HCH2   0   0.313  -0.8823  -0.9930   -3.8652
 CNE  H71   H   HCH2   0   0.289  -1.3468  -1.0529   -7.0170
 CNE  H72   H   HCH2   0   0.298  -0.5392  -2.3972   -6.2181
 CNE  H4    H   HCR6   0   0.288   2.8308  -3.8289   -9.1734
 CNE  H3    H   HCR6   0   0.281   2.6296  -2.3319  -11.1492
 CNE  H2    H   HCR6   0   0.286   1.0491  -0.4326  -11.1031

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
 CNE  C24  C25   aromatic  1.396  0.020  1.396
 CNE  C24  C23   aromatic  1.383  0.020  1.383
 CNE  C24  H24   single    0.930  0.020  1.080
 CNE  C25  C20   aromatic  1.403  0.020  1.403
 CNE  C25  O8    single    1.339  0.020  1.339
 CNE  C20  C21   aromatic  1.381  0.020  1.381
 CNE  C20  C19   single    1.498  0.020  1.498
 CNE  C21  C22   aromatic  1.400  0.020  1.400
 CNE  C21  H21   single    0.930  0.020  1.080
 CNE  C22  C23   aromatic  1.395  0.020  1.395
 CNE  C22  C26   single    1.453  0.020  1.453
 CNE  C23  H23   single    0.930  0.020  1.080
 CNE  C26  C27   double    1.340  0.020  1.340
 CNE  C26  H26   single    0.930  0.020  1.080
 CNE  C27  C28   single    1.468  0.020  1.468
 CNE  C27  H27   single    0.930  0.020  1.080
 CNE  C28  O7    single    1.330  0.020  1.330
 CNE  C28  O6    double    1.211  0.020  1.211
 CNE  O7   C29   single    1.425  0.020  1.425
 CNE  C29  H291  single    0.970  0.020  1.090
 CNE  C29  H292  single    0.970  0.020  1.090
 CNE  C29  H293  single    0.970  0.020  1.090
 CNE  O8   C30   single    1.424  0.020  1.424
 CNE  C30  C31   single    1.509  0.020  1.509
 CNE  C30  H301  single    0.970  0.020  1.090
 CNE  C30  H302  single    0.970  0.020  1.090
 CNE  C31  H311  single    0.970  0.020  1.090
 CNE  C31  H312  single    0.970  0.020  1.090
 CNE  C31  H313  single    0.970  0.020  1.090
 CNE  C19  C18   single    1.520  0.020  1.520
 CNE  C19  H191  single    0.970  0.020  1.090
 CNE  C19  H192  single    0.970  0.020  1.090
 CNE  C18  N2    single    1.343  0.020  1.343
 CNE  C18  O5    double    1.221  0.020  1.221
 CNE  N2   C14   single    1.439  0.020  1.439
 CNE  N2   HN2   single    0.860  0.020  1.020
 CNE  C14  C13   single    1.526  0.020  1.526
 CNE  C14  C15   single    1.545  0.020  1.545
 CNE  C14  H14   single    0.970  0.020  1.090
 CNE  C13  O4    double    1.223  0.020  1.223
 CNE  C13  N1    single    1.339  0.020  1.339
 CNE  C15  C17   single    1.524  0.020  1.524
 CNE  C15  C16   single    1.525  0.020  1.525
 CNE  C15  H15   single    0.970  0.020  1.090
 CNE  C17  H171  single    0.970  0.020  1.090
 CNE  C17  H172  single    0.970  0.020  1.090
 CNE  C17  H173  single    0.970  0.020  1.090
 CNE  C16  H161  single    0.970  0.020  1.090
 CNE  C16  H162  single    0.970  0.020  1.090
 CNE  C16  H163  single    0.970  0.020  1.090
 CNE  N1   C10   single    1.439  0.020  1.439
 CNE  N1   HN1   single    0.860  0.020  1.020
 CNE  C10  C9    single    1.519  0.020  1.519
 CNE  C10  C11   single    1.525  0.020  1.525
 CNE  C10  H10   single    0.970  0.020  1.090
 CNE  C9   C8    single    1.503  0.020  1.503
 CNE  C9   O1    double    1.206  0.020  1.206
 CNE  C11  C12   single    1.548  0.020  1.548
 CNE  C11  H111  single    0.970  0.020  1.090
 CNE  C11  H112  single    0.970  0.020  1.090
 CNE  C12  O2    deloc     1.244  0.020  1.244
 CNE  C12  O3    deloc     1.244  0.020  1.244
 CNE  C8   S1    single    1.805  0.020  1.805
 CNE  C8   H81   single    0.970  0.020  1.090
 CNE  C8   H82   single    0.970  0.020  1.090
 CNE  S1   C7    single    1.823  0.020  1.823
 CNE  C7   C6    single    1.495  0.020  1.495
 CNE  C7   H71   single    0.970  0.020  1.090
 CNE  C7   H72   single    0.970  0.020  1.090
 CNE  C6   C5    aromatic  1.390  0.020  1.390
 CNE  C6   C1    aromatic  1.395  0.020  1.395
 CNE  C5   C4    aromatic  1.380  0.020  1.380
 CNE  C5   F1    single    1.340  0.020  1.340
 CNE  C4   C3    aromatic  1.386  0.020  1.386
 CNE  C4   H4    single    0.930  0.020  1.080
 CNE  C3   C2    aromatic  1.386  0.020  1.386
 CNE  C3   H3    single    0.930  0.020  1.080
 CNE  C2   C1    aromatic  1.386  0.020  1.386
 CNE  C2   H2    single    0.930  0.020  1.080
 CNE  C1   CL1   single    1.730  0.020  1.730

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
 CNE  H24   C24  C23   118.68  3.000
 CNE  H24   C24  C25   121.24  3.000
 CNE  C23   C24  C25   120.08  3.000
 CNE  O8    C25  C20   115.82  3.000
 CNE  O8    C25  C24   124.26  3.000
 CNE  C20   C25  C24   119.92  3.000
 CNE  C19   C20  C21   121.37  3.000
 CNE  C19   C20  C25   119.93  3.000
 CNE  C21   C20  C25   118.69  3.000
 CNE  H21   C21  C22   119.10  3.000
 CNE  H21   C21  C20   118.47  3.000
 CNE  C22   C21  C20   122.43  3.000
 CNE  C26   C22  C23   123.47  3.000
 CNE  C26   C22  C21   118.85  3.000
 CNE  C23   C22  C21   117.68  3.000
 CNE  H23   C23  C22   120.56  3.000
 CNE  H23   C23  C24   118.24  3.000
 CNE  C22   C23  C24   121.20  3.000
 CNE  H26   C26  C27   117.80  3.000
 CNE  H26   C26  C22   115.15  3.000
 CNE  C27   C26  C22   127.05  3.000
 CNE  H27   C27  C28   117.41  3.000
 CNE  H27   C27  C26   122.08  3.000
 CNE  C28   C27  C26   120.51  3.000
 CNE  O6    C28  O7    123.19  3.000
 CNE  O6    C28  C27   125.67  3.000
 CNE  O7    C28  C27   111.14  3.000
 CNE  C29   O7   C28   117.48  3.000
 CNE  H293  C29  H292  109.10  3.000
 CNE  H293  C29  H291  109.28  3.000
 CNE  H292  C29  H291  109.25  3.000
 CNE  H293  C29  O7    111.62  3.000
 CNE  H292  C29  O7    111.53  3.000
 CNE  H291  C29  O7    105.97  3.000
 CNE  C30   O8   C25   119.50  3.000
 CNE  H302  C30  H301  107.74  3.000
 CNE  H302  C30  C31   110.81  3.000
 CNE  H301  C30  C31   110.19  3.000
 CNE  H302  C30  O8    109.85  3.000
 CNE  H301  C30  O8    110.02  3.000
 CNE  C31   C30  O8    108.23  3.000
 CNE  H313  C31  H312  108.57  3.000
 CNE  H313  C31  H311  107.87  3.000
 CNE  H312  C31  H311  107.95  3.000
 CNE  H313  C31  C30   111.72  3.000
 CNE  H312  C31  C30   111.38  3.000
 CNE  H311  C31  C30   109.20  3.000
 CNE  H192  C19  H191  106.44  3.000
 CNE  H192  C19  C18   106.86  3.000
 CNE  H191  C19  C18   111.19  3.000
 CNE  H192  C19  C20   109.33  3.000
 CNE  H191  C19  C20   111.41  3.000
 CNE  C18   C19  C20   111.37  3.000
 CNE  O5    C18  N2    123.74  3.000
 CNE  O5    C18  C19   121.32  3.000
 CNE  N2    C18  C19   114.91  3.000
 CNE  HN2   N2   C14   117.40  3.000
 CNE  HN2   N2   C18   118.43  3.000
 CNE  C14   N2   C18   123.91  3.000
 CNE  H14   C14  C15   107.86  3.000
 CNE  H14   C14  C13   108.45  3.000
 CNE  C15   C14  C13   111.10  3.000
 CNE  H14   C14  N2    107.55  3.000
 CNE  C15   C14  N2    112.82  3.000
 CNE  C13   C14  N2    108.91  3.000
 CNE  N1    C13  O4    122.15  3.000
 CNE  N1    C13  C14   115.23  3.000
 CNE  O4    C13  C14   122.60  3.000
 CNE  H15   C15  C16   108.24  3.000
 CNE  H15   C15  C17   107.59  3.000
 CNE  C16   C15  C17   111.09  3.000
 CNE  H15   C15  C14   106.65  3.000
 CNE  C16   C15  C14   112.16  3.000
 CNE  C17   C15  C14   110.87  3.000
 CNE  H173  C17  H172  107.83  3.000
 CNE  H173  C17  H171  107.54  3.000
 CNE  H172  C17  H171  107.97  3.000
 CNE  H173  C17  C15   111.37  3.000
 CNE  H172  C17  C15   111.96  3.000
 CNE  H171  C17  C15   110.00  3.000
 CNE  H163  C16  H162  107.39  3.000
 CNE  H163  C16  H161  107.24  3.000
 CNE  H162  C16  H161  108.14  3.000
 CNE  H163  C16  C15   110.30  3.000
 CNE  H162  C16  C15   112.18  3.000
 CNE  H161  C16  C15   111.38  3.000
 CNE  HN1   N1   C10   119.05  3.000
 CNE  HN1   N1   C13   119.88  3.000
 CNE  C10   N1   C13   120.93  3.000
 CNE  H10   C10  C11   108.46  3.000
 CNE  H10   C10  C9    108.73  3.000
 CNE  C11   C10  C9    108.25  3.000
 CNE  H10   C10  N1    109.92  3.000
 CNE  C11   C10  N1    110.41  3.000
 CNE  C9    C10  N1    111.01  3.000
 CNE  O1    C9   C8    122.13  3.000
 CNE  O1    C9   C10   123.20  3.000
 CNE  C8    C9   C10   114.63  3.000
 CNE  H112  C11  H111  105.90  3.000
 CNE  H112  C11  C12   107.02  3.000
 CNE  H111  C11  C12   110.49  3.000
 CNE  H112  C11  C10   108.97  3.000
 CNE  H111  C11  C10   109.79  3.000
 CNE  C12   C11  C10   114.29  3.000
 CNE  O3    C12  O2    127.43  3.000
 CNE  O3    C12  C11   117.25  3.000
 CNE  O2    C12  C11   115.29  3.000
 CNE  H82   C8   H81   106.50  3.000
 CNE  H82   C8   S1    111.14  3.000
 CNE  H81   C8   S1    111.11  3.000
 CNE  H82   C8   C9    107.56  3.000
 CNE  H81   C8   C9    110.22  3.000
 CNE  S1    C8   C9    110.19  3.000
 CNE  C7    S1   C8     98.47  3.000
 CNE  H72   C7   H71   107.81  3.000
 CNE  H72   C7   C6    111.37  3.000
 CNE  H71   C7   C6    110.63  3.000
 CNE  H72   C7   S1    109.77  3.000
 CNE  H71   C7   S1    109.21  3.000
 CNE  C6    C7   S1    108.04  3.000
 CNE  C1    C6   C5    115.93  3.000
 CNE  C1    C6   C7    122.93  3.000
 CNE  C5    C6   C7    121.11  3.000
 CNE  F1    C5   C4    118.35  3.000
 CNE  F1    C5   C6    118.01  3.000
 CNE  C4    C5   C6    123.64  3.000
 CNE  H4    C4   C3    121.41  3.000
 CNE  H4    C4   C5    120.22  3.000
 CNE  C3    C4   C5    118.36  3.000
 CNE  H3    C3   C2    119.67  3.000
 CNE  H3    C3   C4    119.80  3.000
 CNE  C2    C3   C4    120.53  3.000
 CNE  H2    C2   C1    120.24  3.000
 CNE  H2    C2   C3    120.57  3.000
 CNE  C1    C2   C3    119.18  3.000
 CNE  CL1   C1   C2    118.28  3.000
 CNE  CL1   C1   C6    119.38  3.000
 CNE  C2    C1   C6    122.34  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
 CNE  CONST_01  C21   C20  C25  C24     0.00   0.0  0
 CNE  CONST_02  C21   C22  C23  C24     0.00   0.0  0
 CNE  CONST_03  C22   C23  C24  C25     0.00   0.0  0
 CNE  CONST_04  C22   C21  C20  C25     0.00   0.0  0
 CNE  CONST_05  C23   C24  C25  C20     0.00   0.0  0
 CNE  CONST_06  C23   C22  C21  C20     0.00   0.0  0
 CNE  CONST_07  C3    C4   C5   C6      0.00   0.0  0
 CNE  CONST_08  C3    C2   C1   C6      0.00   0.0  0
 CNE  CONST_09  C2    C1   C6   C5      0.00   0.0  0
 CNE  CONST_10  C2    C3   C4   C5      0.00   0.0  0
 CNE  CONST_11  C1    C6   C5   C4      0.00   0.0  0
 CNE  CONST_12  C1    C2   C3   C4      0.00   0.0  0
 CNE  CONST_13  C19   C20  C25  C24   180.00   0.0  0
 CNE  CONST_14  C26   C22  C23  C24   180.00   0.0  0
 CNE  CONST_15  C26   C22  C21  C20   180.00   0.0  0
 CNE  CONST_16  O8    C25  C20  C21   180.00   0.0  0
 CNE  CONST_17  C19   C20  C21  C22   180.00   0.0  0
 CNE  CONST_18  O8    C25  C24  C23   180.00   0.0  0
 CNE  CONST_19  C4    C5   C6   C7    180.00   0.0  0
 CNE  CONST_20  C2    C1   C6   C7    180.00   0.0  0
 CNE  CONST_21  CL1   C1   C6   C5    180.00   0.0  0
 CNE  CONST_22  F1    C5   C4   C3    180.00   0.0  0
 CNE  CONST_23  CL1   C1   C2   C3    180.00   0.0  0
 CNE  CONST_24  F1    C5   C6   C1    180.00   0.0  0
 CNE  CONST_25  H23   C23  C24  C25   180.00   0.0  0
 CNE  CONST_26  H21   C21  C20  C25   180.00   0.0  0
 CNE  CONST_27  H24   C24  C25  C20   180.00   0.0  0
 CNE  CONST_28  H4    C4   C5   C6    180.00   0.0  0
 CNE  CONST_29  H2    C2   C1   C6    180.00   0.0  0
 CNE  CONST_30  H3    C3   C4   C5    180.00   0.0  0
 CNE  CONST_31  C14   N2   C18  C19   180.00   0.0  0
 CNE  CONST_32  C14   N2   C18  O5      0.00   0.0  0
 CNE  CONST_33  C10   N1   C13  C14   180.00   0.0  0
 CNE  CONST_34  C10   N1   C13  O4      0.00   0.0  0
 CNE  CONST_35  HN2   N2   C18  C19     0.00   0.0  0
 CNE  CONST_36  HN1   N1   C13  C14     0.00   0.0  0
 CNE  Var_01    C18   C19  C20  C25   -74.70  30.0  2
 CNE  Var_02    C27   C26  C22  C21   179.72  30.0  2
 CNE  Var_03    C5    C6   C7   S1     92.23  30.0  2
 CNE  Var_04    C28   C27  C26  C22  -179.93   0.0  2
 CNE  Var_05    C31   C30  O8   C25   174.22  30.0  3
 CNE  Var_06    N2    C18  C19  C20   143.07  30.0  3
 CNE  Var_07    C6    C7   S1   C8    174.29  30.0  3
 CNE  Var_08    O7    C28  C27  C26   179.16  30.0  2
 CNE  Var_09    S1    C8   C9   C10   164.86  30.0  3
 CNE  Var_10    O2    C12  C11  C10   159.80  30.0  3
 CNE  Var_11    H291  C29  O7   C28   178.77  30.0  3
 CNE  Var_12    H311  C31  C30  O8    179.35  30.0  3
 CNE  Var_13    H171  C17  C15  C14  -173.69  30.0  3
 CNE  Var_14    H161  C16  C15  C14   -57.90  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
 CNE  chir_01  C14  N2  C13  C15  positiv
 CNE  chir_02  C10  N1  C9   C11  positiv

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
 CNE  plan-1  C24  0.020
 CNE  plan-1  C25  0.020
 CNE  plan-1  C20  0.020
 CNE  plan-1  C21  0.020
 CNE  plan-1  C22  0.020
 CNE  plan-1  C23  0.020
 CNE  plan-1  C26  0.020
 CNE  plan-1  O8   0.020
 CNE  plan-1  C19  0.020
 CNE  plan-1  H24  0.020
 CNE  plan-1  H21  0.020
 CNE  plan-1  H23  0.020
 CNE  plan-2  C27  0.020
 CNE  plan-2  C28  0.020
 CNE  plan-2  O7   0.020
 CNE  plan-2  O6   0.020
 CNE  plan-3  C7   0.020
 CNE  plan-3  C6   0.020
 CNE  plan-3  C5   0.020
 CNE  plan-3  C4   0.020
 CNE  plan-3  C3   0.020
 CNE  plan-3  C2   0.020
 CNE  plan-3  C1   0.020
 CNE  plan-3  F1   0.020
 CNE  plan-3  CL1  0.020
 CNE  plan-3  H4   0.020
 CNE  plan-3  H3   0.020
 CNE  plan-3  H2   0.020
 CNE  plan-4  C19  0.020
 CNE  plan-4  C18  0.020
 CNE  plan-4  N2   0.020
 CNE  plan-4  O5   0.020
 CNE  plan-4  C14  0.020
 CNE  plan-4  HN2  0.020
 CNE  plan-5  C14  0.020
 CNE  plan-5  C13  0.020
 CNE  plan-5  O4   0.020
 CNE  plan-5  N1   0.020
 CNE  plan-5  C10  0.020
 CNE  plan-5  HN1  0.020
 CNE  plan-6  C10  0.020
 CNE  plan-6  C9   0.020
 CNE  plan-6  C8   0.020
 CNE  plan-6  O1   0.020
 CNE  plan-7  C11  0.020
 CNE  plan-7  C12  0.020
 CNE  plan-7  O2   0.020
 CNE  plan-7  O3   0.020
 CNE  plan-8  C22  0.020
 CNE  plan-8  C26  0.020
 CNE  plan-8  C27  0.020
 CNE  plan-8  C28  0.020
 CNE  plan-8  H26  0.020
 CNE  plan-8  H27  0.020

