# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 23:18:12 2021
#   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  80  44  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.365  80.9836  -22.9013   99.8050
 CNE  C25   C   CR6   0   0.372  79.6732  -23.0875   99.3748
 CNE  C20   C   CR6   0   0.050  78.6407  -23.2452  100.3193
 CNE  C21   C   CR16  0  -0.358  78.9549  -23.2073  101.6629
 CNE  C22   C   CR6   0   0.145  80.2670  -23.0260  102.1168
 CNE  C23   C   CR16  0  -0.300  81.2679  -22.8724  101.1605
 CNE  C26   C   C1    0  -0.217  80.6303  -22.9990  103.5254
 CNE  C27   C   C1    0  -0.438  79.7988  -23.1477  104.5663
 CNE  C28   C   C     0   0.597  80.2177  -23.1240  105.9719
 CNE  O7    O   O2    0  -0.460  81.5190  -22.9228  106.1442
 CNE  O6    O   O     0  -0.473  79.4437  -23.2764  106.8912
 CNE  C29   C   CH3   0  -0.423  82.0107  -22.9014  107.4824
 CNE  O8    O   O2    0  -0.474  79.3106  -23.1345   98.0847
 CNE  C30   C   CH2   0  -0.203  80.3070  -23.0660   97.0677
 CNE  C31   C   CH3   0  -0.685  79.6246  -23.2553   95.7352
 CNE  C19   C   CH2   0  -0.657  77.2083  -23.4202   99.8848
 CNE  C18   C   C     0   0.543  76.5463  -22.0612   99.7382
 CNE  N2    N   NH1   0  -0.619  76.6879  -21.4792   98.5361
 CNE  O5    O   O     0  -0.486  75.9690  -21.5158  100.6662
 CNE  C14   C   CH1   0  -0.183  76.1518  -20.1778   98.2544
 CNE  C13   C   C     0   0.572  74.6276  -20.2425   98.1752
 CNE  C15   C   CH1   0  -0.283  76.7447  -19.5961   96.9549
 CNE  C17   C   CH3   0  -0.667  76.3828  -20.3945   95.7057
 CNE  C16   C   CH3   0  -0.651  78.2548  -19.4231   97.0898
 CNE  O4    O   O     0  -0.466  74.0290  -21.2580   97.8772
 CNE  N1    N   NH1   0  -0.655  74.0168  -19.0591   98.4063
 CNE  C10   C   CH1   0  -0.197  72.5894  -18.8861   98.3433
 CNE  C9    C   C     0   0.448  72.2278  -17.7432   97.4064
 CNE  C11   C   CH2   0  -0.582  71.9678  -18.7059   99.7221
 CNE  C12   C   C     0   0.555  70.4664  -18.7984   99.6923
 CNE  O2    O   OH1   0  -0.590  69.9022  -18.1016  100.6688
 CNE  O3    O   O     0  -0.447  69.8429  -19.4720   98.9101
 CNE  C8    C   CH2   0  -0.681  73.0437  -17.6252   96.1474
 CNE  O1    O   O     0  -0.370  71.3150  -16.9949   97.6513
 CNE  S1    S   S2    0   0.033  72.2591  -16.4528   95.0190
 CNE  C7    C   CH2   0  -0.616  73.4751  -16.5501   93.6646
 CNE  C6    C   CR6   0  -0.027  73.0569  -15.5892   92.5985
 CNE  C5    C   CR6   0   0.537  72.2208  -15.9929   91.5643
 CNE  C4    C   CR16  0  -0.396  71.7885  -15.1529   90.5589
 CNE  C3    C   CR16  0  -0.257  72.1983  -13.8292   90.5866
 CNE  C2    C   CR16  0  -0.215  73.0200  -13.3664   91.6025
 CNE  C1    C   CR6   0  -0.068  73.4308  -14.2451   92.5928
 CNE  F1    F   F     0  -0.303  71.8153  -17.2698   91.5471
 CNE  CL1   CL  CL    0  -0.110  74.4434  -13.6392   93.8584
 CNE  H24   H   HCR6  0   0.289  81.7936  -22.7781   99.1002
 CNE  H21   H   HCR6  0   0.258  78.1480  -23.3289  102.3756
 CNE  H23   H   HCR6  0   0.266  82.2940  -22.7280  101.4760
 CNE  H26   H   H     0   0.269  81.6874  -22.8451  103.7153
 CNE  H27   H   H     0   0.278  78.7364  -23.3047  104.4251
 CNE  H291  H   HCH3  0   0.237  81.8394  -23.8527  107.9859
 CNE  H292  H   HCH3  0   0.250  83.0794  -22.7242  107.4046
 CNE  H293  H   HCH3  0   0.237  81.5548  -22.1007  108.0649
 CNE  H301  H   HCH2  0   0.243  81.0585  -23.8450   97.2279
 CNE  H302  H   HCH2  0   0.232  80.8155  -22.0973   97.1066
 CNE  H311  H   HCH3  0   0.231  78.8845  -22.4763   95.5469
 CNE  H312  H   HCH3  0   0.246  80.3666  -23.2040   94.9396
 CNE  H313  H   HCH3  0   0.241  79.1303  -24.2246   95.6759
 CNE  H191  H   HCH2  0   0.291  76.6633  -23.9769  100.6462
 CNE  H192  H   HCH2  0   0.286  77.1457  -23.9907   98.9574
 CNE  HN2   H   HNH1  0   0.396  77.1287  -22.0026   97.7978
 CNE  H14   H   HCH1  0   0.282  76.4287  -19.4999   99.0690
 CNE  H15   H   HCH1  0   0.253  76.3140  -18.5961   96.8446
 CNE  H171  H   HCH3  0   0.242  75.3073  -20.4389   95.5343
 CNE  H172  H   HCH3  0   0.246  76.8346  -19.9301   94.8294
 CNE  H173  H   HCH3  0   0.221  76.7483  -21.4227   95.7435
 CNE  H161  H   HCH3  0   0.219  78.7696  -20.3767   97.2190
 CNE  H162  H   HCH3  0   0.242  78.6628  -18.9506   96.1960
 CNE  H163  H   HCH3  0   0.239  78.5072  -18.7936   97.9439
 CNE  HN1   H   HNH1  0   0.413  74.5654  -18.2997   98.7818
 CNE  H10   H   HCH1  0   0.316  72.1817  -19.7897   97.8774
 CNE  H111  H   HCH2  0   0.286  72.2929  -17.7723  100.1830
 CNE  H112  H   HCH2  0   0.314  72.3235  -19.5150  100.3675
 CNE  HO2   H   HOH1  0   0.481  68.9415  -18.2297  100.6538
 CNE  H81   H   HCH2  0   0.306  73.1518  -18.6099   95.6831
 CNE  H82   H   HCH2  0   0.311  74.0515  -17.2840   96.4030
 CNE  H71   H   HCH2  0   0.300  73.5165  -17.5689   93.2819
 CNE  H72   H   HCH2  0   0.291  74.4625  -16.2952   94.0487
 CNE  H4    H   HCR6  0   0.288  71.1447  -15.5273   89.7743
 CNE  H3    H   HCR6  0   0.282  71.8719  -13.1496   89.8116
 CNE  H2    H   HCR6  0   0.287  73.3364  -12.3332   91.6257

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  1.392  0.020  1.392
 CNE  C24  C23   aromatic  1.385  0.020  1.385
 CNE  C24  H24   single    0.930  0.020  1.080
 CNE  C25  C20   aromatic  1.408  0.020  1.408
 CNE  C25  O8    single    1.341  0.020  1.341
 CNE  C20  C21   aromatic  1.380  0.020  1.380
 CNE  C20  C19   single    1.507  0.020  1.507
 CNE  C21  C22   aromatic  1.400  0.020  1.400
 CNE  C21  H21   single    0.930  0.020  1.080
 CNE  C22  C23   aromatic  1.393  0.020  1.393
 CNE  C22  C26   single    1.455  0.020  1.455
 CNE  C23  H23   single    0.930  0.020  1.080
 CNE  C26  C27   double    1.341  0.020  1.341
 CNE  C26  H26   single    0.930  0.020  1.080
 CNE  C27  C28   single    1.467  0.020  1.467
 CNE  C27  H27   single    0.930  0.020  1.080
 CNE  C28  O7    single    1.328  0.020  1.328
 CNE  C28  O6    double    1.211  0.020  1.211
 CNE  O7   C29   single    1.426  0.020  1.426
 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    1.425  0.020  1.425
 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    1.519  0.020  1.519
 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    1.435  0.020  1.435
 CNE  N2   HN2   single    0.860  0.020  1.020
 CNE  C14  C13   single    1.528  0.020  1.528
 CNE  C14  C15   single    1.542  0.020  1.542
 CNE  C14  H14   single    0.970  0.020  1.090
 CNE  C13  O4    double    1.216  0.020  1.216
 CNE  C13  N1    single    1.352  0.020  1.352
 CNE  C15  C17   single    1.526  0.020  1.526
 CNE  C15  C16   single    1.526  0.020  1.526
 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    1.521  0.020  1.521
 CNE  C10  C11   single    1.523  0.020  1.523
 CNE  C10  H10   single    0.970  0.020  1.090
 CNE  C9   C8    single    1.505  0.020  1.505
 CNE  C9   O1    double    1.205  0.020  1.205
 CNE  C11  C12   single    1.505  0.020  1.505
 CNE  C11  H111  single    0.970  0.020  1.090
 CNE  C11  H112  single    0.970  0.020  1.090
 CNE  C12  O2    single    1.326  0.020  1.326
 CNE  C12  O3    double    1.206  0.020  1.206
 CNE  O2   HO2   single    0.850  0.020  0.980
 CNE  C8   S1    single    1.806  0.020  1.806
 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   118.81  3.000
 CNE  H24   C24  C25   121.29  3.000
 CNE  C23   C24  C25   119.90  3.000
 CNE  O8    C25  C20   116.30  3.000
 CNE  O8    C25  C24   123.83  3.000
 CNE  C20   C25  C24   119.87  3.000
 CNE  C19   C20  C21   120.01  3.000
 CNE  C19   C20  C25   121.10  3.000
 CNE  C21   C20  C25   118.87  3.000
 CNE  H21   C21  C22   119.95  3.000
 CNE  H21   C21  C20   117.89  3.000
 CNE  C22   C21  C20   122.17  3.000
 CNE  C26   C22  C23   118.89  3.000
 CNE  C26   C22  C21   123.38  3.000
 CNE  C23   C22  C21   117.72  3.000
 CNE  H23   C23  C22   119.71  3.000
 CNE  H23   C23  C24   118.82  3.000
 CNE  C22   C23  C24   121.47  3.000
 CNE  H26   C26  C27   118.95  3.000
 CNE  H26   C26  C22   114.55  3.000
 CNE  C27   C26  C22   126.50  3.000
 CNE  H27   C27  C28   114.04  3.000
 CNE  H27   C27  C26   121.55  3.000
 CNE  C28   C27  C26   124.41  3.000
 CNE  O6    C28  O7    123.14  3.000
 CNE  O6    C28  C27   122.87  3.000
 CNE  O7    C28  C27   113.99  3.000
 CNE  C29   O7   C28   117.51  3.000
 CNE  H293  C29  H292  109.27  3.000
 CNE  H293  C29  H291  109.18  3.000
 CNE  H292  C29  H291  109.27  3.000
 CNE  H293  C29  O7    111.62  3.000
 CNE  H292  C29  O7    105.94  3.000
 CNE  H291  C29  O7    111.49  3.000
 CNE  C30   O8   C25   119.72  3.000
 CNE  H302  C30  H301  107.81  3.000
 CNE  H302  C30  C31   110.64  3.000
 CNE  H301  C30  C31   110.52  3.000
 CNE  H302  C30  O8    109.99  3.000
 CNE  H301  C30  O8    109.96  3.000
 CNE  C31   C30  O8    107.93  3.000
 CNE  H313  C31  H312  108.13  3.000
 CNE  H313  C31  H311  108.55  3.000
 CNE  H312  C31  H311  107.61  3.000
 CNE  H313  C31  C30   111.40  3.000
 CNE  H312  C31  C30   109.33  3.000
 CNE  H311  C31  C30   111.70  3.000
 CNE  H192  C19  H191  107.35  3.000
 CNE  H192  C19  C18   111.16  3.000
 CNE  H191  C19  C18   107.86  3.000
 CNE  H192  C19  C20   111.13  3.000
 CNE  H191  C19  C20   109.47  3.000
 CNE  C18   C19  C20   109.77  3.000
 CNE  O5    C18  N2    122.44  3.000
 CNE  O5    C18  C19   122.15  3.000
 CNE  N2    C18  C19   115.35  3.000
 CNE  HN2   N2   C14   119.41  3.000
 CNE  HN2   N2   C18   118.51  3.000
 CNE  C14   N2   C18   121.95  3.000
 CNE  H14   C14  C15   107.22  3.000
 CNE  H14   C14  C13   108.48  3.000
 CNE  C15   C14  C13   110.85  3.000
 CNE  H14   C14  N2    108.71  3.000
 CNE  C15   C14  N2    111.33  3.000
 CNE  C13   C14  N2    110.15  3.000
 CNE  N1    C13  O4    123.41  3.000
 CNE  N1    C13  C14   113.89  3.000
 CNE  O4    C13  C14   122.63  3.000
 CNE  H15   C15  C16   107.14  3.000
 CNE  H15   C15  C17   107.59  3.000
 CNE  C16   C15  C17   111.49  3.000
 CNE  H15   C15  C14   106.16  3.000
 CNE  C16   C15  C14   110.41  3.000
 CNE  C17   C15  C14   113.66  3.000
 CNE  H173  C17  H172  106.88  3.000
 CNE  H173  C17  H171  107.30  3.000
 CNE  H172  C17  H171  107.46  3.000
 CNE  H173  C17  C15   112.64  3.000
 CNE  H172  C17  C15   109.69  3.000
 CNE  H171  C17  C15   112.58  3.000
 CNE  H163  C16  H162  107.78  3.000
 CNE  H163  C16  H161  107.60  3.000
 CNE  H162  C16  H161  107.41  3.000
 CNE  H163  C16  C15   111.33  3.000
 CNE  H162  C16  C15   110.31  3.000
 CNE  H161  C16  C15   112.22  3.000
 CNE  HN1   N1   C10   117.71  3.000
 CNE  HN1   N1   C13   118.47  3.000
 CNE  C10   N1   C13   123.09  3.000
 CNE  H10   C10  C11   109.32  3.000
 CNE  H10   C10  C9    105.62  3.000
 CNE  C11   C10  C9    111.81  3.000
 CNE  H10   C10  N1    106.77  3.000
 CNE  C11   C10  N1    112.30  3.000
 CNE  C9    C10  N1    110.67  3.000
 CNE  O1    C9   C8    122.13  3.000
 CNE  O1    C9   C10   121.41  3.000
 CNE  C8    C9   C10   116.44  3.000
 CNE  H112  C11  H111  106.67  3.000
 CNE  H112  C11  C12   106.89  3.000
 CNE  H111  C11  C12   111.01  3.000
 CNE  H112  C11  C10   108.28  3.000
 CNE  H111  C11  C10   111.23  3.000
 CNE  C12   C11  C10   112.46  3.000
 CNE  O3    C12  O2    123.46  3.000
 CNE  O3    C12  C11   124.27  3.000
 CNE  O2    C12  C11   112.20  3.000
 CNE  HO2   O2   C12   109.93  3.000
 CNE  H82   C8   H81   106.78  3.000
 CNE  H82   C8   S1    110.09  3.000
 CNE  H81   C8   S1    111.22  3.000
 CNE  H82   C8   C9    109.17  3.000
 CNE  H81   C8   C9    109.76  3.000
 CNE  S1    C8   C9    109.76  3.000
 CNE  C7    S1   C8     98.03  3.000
 CNE  H72   C7   H71   107.96  3.000
 CNE  H72   C7   C6    110.76  3.000
 CNE  H71   C7   C6    111.18  3.000
 CNE  H72   C7   S1    109.28  3.000
 CNE  H71   C7   S1    109.66  3.000
 CNE  C6    C7   S1    107.99  3.000
 CNE  C1    C6   C5    115.98  3.000
 CNE  C1    C6   C7    123.17  3.000
 CNE  C5    C6   C7    120.81  3.000
 CNE  F1    C5   C4    118.42  3.000
 CNE  F1    C5   C6    117.94  3.000
 CNE  C4    C5   C6    123.64  3.000
 CNE  H4    C4   C3    121.40  3.000
 CNE  H4    C4   C5    120.29  3.000
 CNE  C3    C4   C5    118.31  3.000
 CNE  H3    C3   C2    119.63  3.000
 CNE  H3    C3   C4    119.79  3.000
 CNE  C2    C3   C4    120.58  3.000
 CNE  H2    C2   C1    120.26  3.000
 CNE  H2    C2   C3    120.56  3.000
 CNE  C1    C2   C3    119.18  3.000
 CNE  CL1   C1   C2    118.29  3.000
 CNE  CL1   C1   C6    119.42  3.000
 CNE  C2    C1   C6    122.29  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  CONST_37  HO2   O2   C12  C11   180.00   0.0  0
 CNE  Var_01    C18   C19  C20  C25   -88.57  30.0  2
 CNE  Var_02    C27   C26  C22  C21     0.51  30.0  2
 CNE  Var_03    C5    C6   C7   S1    -90.62  30.0  2
 CNE  Var_04    C28   C27  C26  C22   179.44   0.0  2
 CNE  Var_05    C31   C30  O8   C25   175.41  30.0  3
 CNE  Var_06    N2    C18  C19  C20    87.49  30.0  3
 CNE  Var_07    C6    C7   S1   C8   -177.64  30.0  3
 CNE  Var_08    O7    C28  C27  C26     0.76  30.0  2
 CNE  Var_09    S1    C8   C9   C10   168.20  30.0  3
 CNE  Var_10    O2    C12  C11  C10  -152.41  30.0  3
 CNE  Var_11    H291  C29  O7   C28    61.36  30.0  3
 CNE  Var_12    H311  C31  C30  O8     60.85  30.0  3
 CNE  Var_13    H171  C17  C15  C14    60.51  30.0  3
 CNE  Var_14    H161  C16  C15  C14    64.03  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-7  HO2  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

