# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:28:36 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: ethyl (2E,4S)-4-{[(2S)-2-{[N-(tert-butoxycarbonyl)-L-valyl]amino}-2-phenylacetyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2
#
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
 ENB  ENB  'ethyl (2E,4S)-4-{[(2S)-2-{[N-(tert-butoxycarbonyl)-L-valyl]amino}-2-phenylacetyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate'  ligand  82  40  .  2022-03-18  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ENB
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
 ENB  C1    C  CH1   0  -0.134   3.2596   1.4196   0.7051
 ENB  C2    C  C1    0  -0.130   3.8221   0.0962   0.2794
 ENB  N1    N  NH1   0  -0.641   1.9096   1.2245   1.2066
 ENB  C3    C  C     0   0.572   0.8642   1.0053   0.3993
 ENB  C4    C  CH1   0  -0.279  -0.4249   0.6079   1.1279
 ENB  O1    O  O     0  -0.468   0.9126   1.0891  -0.8162
 ENB  N2    N  NH1   0  -0.648  -1.5036   0.6671   0.1811
 ENB  C5    C  CR6   0   0.154  -0.2387  -0.7699   1.7311
 ENB  C6    C  CR16  0  -0.284  -0.1322  -1.8866   0.9069
 ENB  C7    C  CR16  0  -0.240   0.0764  -3.1427   1.4560
 ENB  C8    C  CR16  0  -0.263   0.1838  -3.2947   2.8336
 ENB  C9    C  CR16  0  -0.244   0.0785  -2.1837   3.6582
 ENB  C10   C  CR16  0  -0.316  -0.1350  -0.9264   3.1068
 ENB  C11   C  C     0   0.572  -2.7896   0.5805   0.5530
 ENB  C12   C  CH1   0  -0.214  -3.7855   0.7211  -0.5951
 ENB  O2    O  O     0  -0.474  -3.1370   0.4366   1.7137
 ENB  N3    N  NH1   0  -0.652  -5.0757   0.2617  -0.1617
 ENB  C13   C  C     0   0.764  -5.8366  -0.5871  -0.8862
 ENB  O3    O  O2    0  -0.504  -6.9576  -0.8682  -0.2221
 ENB  O4    O  O     0  -0.515  -5.5343  -1.0183  -1.9803
 ENB  C14   C  CT    0   0.188  -8.0209  -1.6766  -0.7910
 ENB  C15   C  CH2   0  -0.461   4.0985   2.0652   1.8099
 ENB  C16   C  CH1   0  -0.414   5.5597   2.2972   1.4522
 ENB  C17   C  CH2   0  -0.456   6.4093   2.7750   2.6309
 ENB  C18   C  CH2   0  -0.261   7.5363   3.5698   1.9714
 ENB  N4    N  NH1   0  -0.628   6.9033   4.0443   0.7591
 ENB  C19   C  C     0   0.573   5.8058   3.3630   0.3942
 ENB  O5    O  O     0  -0.489   5.1441   3.5592  -0.6140
 ENB  C20   C  CH1   0  -0.227  -3.8097   2.1757  -1.1182
 ENB  C21   C  CH3   0  -0.655  -4.7111   2.2958  -2.3413
 ENB  C22   C  CH3   0  -0.669  -4.2186   3.1723  -0.0391
 ENB  C23   C  CH3   0  -0.669  -7.5540  -3.1054  -1.0424
 ENB  C24   C  CH3   0  -0.658  -9.0832  -1.6682   0.3017
 ENB  C25   C  CH3   0  -0.673  -8.5800  -1.0336  -2.0547
 ENB  C26   C  C1    0  -0.387   4.2588  -0.1611  -0.9497
 ENB  C27   C  C     0   0.589   4.7844  -1.4917  -1.3119
 ENB  O6    O  O2    0  -0.464   5.1271  -1.5353  -2.5919
 ENB  O7    O  O     0  -0.458   4.8897  -2.4292  -0.5558
 ENB  C28   C  CH2   0  -0.182   5.6359  -2.7716  -3.1147
 ENB  C29   C  CH3   0  -0.689   5.9415  -2.5616  -4.5778
 ENB  H1    H  HCH1  0   0.283   3.2153   2.0925  -0.1498
 ENB  H2    H  H     0   0.272   3.8514  -0.6802   1.0397
 ENB  HN1   H  HNH1  0   0.406   1.7937   1.0790   2.1988
 ENB  H4    H  HCH1  0   0.306  -0.6022   1.3256   1.9353
 ENB  HN2   H  HNH1  0   0.406  -1.2557   0.7641  -0.7932
 ENB  H6    H  HCR6  0   0.253  -0.2138  -1.7803  -0.1684
 ENB  H7    H  HCR6  0   0.258   0.1578  -4.0047   0.8065
 ENB  H8    H  HCR6  0   0.258   0.3474  -4.2756   3.2607
 ENB  H9    H  HCR6  0   0.258   0.1529  -2.2941   4.7323
 ENB  H10   H  HCR6  0   0.258  -0.2262  -0.0623   3.7546
 ENB  H12   H  HCH1  0   0.288  -3.4567   0.0773  -1.4149
 ENB  HN3   H  HNH1  0   0.393  -5.3790   0.5097   0.7670
 ENB  H151  H  HCH2  0   0.262   3.6299   3.0114   2.0942
 ENB  H152  H  HCH2  0   0.253   4.0704   1.4218   2.6961
 ENB  H16   H  HCH1  0   0.289   5.9894   1.3680   1.0556
 ENB  H171  H  HCH2  0   0.246   5.8173   3.4333   3.2715
 ENB  H172  H  HCH2  0   0.258   6.7810   1.9562   3.2442
 ENB  H181  H  HCH2  0   0.253   7.8822   4.4014   2.5846
 ENB  H182  H  HCH2  0   0.237   8.3993   2.9369   1.7453
 ENB  HN4   H  HNH1  0   0.397   7.3335   4.7265   0.1539
 ENB  H20   H  HCH1  0   0.232  -2.7892   2.4147  -1.4348
 ENB  H211  H  HCH3  0   0.234  -4.6528   3.3041  -2.7531
 ENB  H212  H  HCH3  0   0.231  -4.4206   1.5971  -3.1266
 ENB  H213  H  HCH3  0   0.221  -5.7557   2.1040  -2.0905
 ENB  H221  H  HCH3  0   0.235  -3.5214   3.1936   0.7996
 ENB  H222  H  HCH3  0   0.238  -4.2546   4.1807  -0.4529
 ENB  H223  H  HCH3  0   0.221  -5.2122   2.9492   0.3547
 ENB  H231  H  HCH3  0   0.234  -7.1177  -3.5396  -0.1414
 ENB  H232  H  HCH3  0   0.232  -8.4136  -3.7175  -1.3197
 ENB  H233  H  HCH3  0   0.246  -6.8269  -3.1714  -1.8483
 ENB  H241  H  HCH3  0   0.237  -9.4146  -0.6536   0.5275
 ENB  H242  H  HCH3  0   0.230  -9.9528  -2.2379  -0.0259
 ENB  H243  H  HCH3  0   0.237  -8.7137  -2.1228   1.2220
 ENB  H251  H  HCH3  0   0.247  -7.8734  -1.0524  -2.8812
 ENB  H252  H  HCH3  0   0.234  -9.4727  -1.5785  -2.3642
 ENB  H253  H  HCH3  0   0.234  -8.8732   0.0015  -1.8708
 ENB  H26   H  H     0   0.273   4.2349   0.6014  -1.7192
 ENB  H281  H  HCH2  0   0.236   4.8912  -3.5590  -2.9813
 ENB  H282  H  HCH2  0   0.236   6.5339  -3.0620  -2.5657
 ENB  H291  H  HCH3  0   0.240   6.3166  -3.4924  -5.0018
 ENB  H292  H  HCH3  0   0.237   5.0499  -2.2769  -5.1366
 ENB  H293  H  HCH3  0   0.237   6.7042  -1.7968  -4.7243

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
 ENB  C1   C2    single    1.500  0.020  1.500
 ENB  C1   N1    single    1.453  0.020  1.453
 ENB  C1   C15   single    1.530  0.020  1.530
 ENB  C1   H1    single    0.970  0.020  1.090
 ENB  C2   C26   double    1.330  0.020  1.330
 ENB  C2   H2    single    0.930  0.020  1.080
 ENB  N1   C3    single    1.339  0.020  1.339
 ENB  N1   HN1   single    0.860  0.020  1.020
 ENB  C3   C4    single    1.533  0.020  1.533
 ENB  C3   O1    double    1.219  0.020  1.219
 ENB  C4   N2    single    1.437  0.020  1.437
 ENB  C4   C5    single    1.515  0.020  1.515
 ENB  C4   H4    single    0.970  0.020  1.090
 ENB  N2   C11   single    1.342  0.020  1.342
 ENB  N2   HN2   single    0.860  0.020  1.020
 ENB  C5   C6    aromatic  1.392  0.020  1.392
 ENB  C5   C10   aromatic  1.389  0.020  1.389
 ENB  C6   C7    aromatic  1.387  0.020  1.387
 ENB  C6   H6    single    0.930  0.020  1.080
 ENB  C7   C8    aromatic  1.390  0.020  1.390
 ENB  C7   H7    single    0.930  0.020  1.080
 ENB  C8   C9    aromatic  1.388  0.020  1.388
 ENB  C8   H8    single    0.930  0.020  1.080
 ENB  C9   C10   aromatic  1.389  0.020  1.389
 ENB  C9   H9    single    0.930  0.020  1.080
 ENB  C10  H10   single    0.930  0.020  1.080
 ENB  C11  C12   single    1.526  0.020  1.526
 ENB  C11  O2    double    1.220  0.020  1.220
 ENB  C12  N3    single    1.436  0.020  1.436
 ENB  C12  C20   single    1.546  0.020  1.546
 ENB  C12  H12   single    0.970  0.020  1.090
 ENB  N3   C13   single    1.351  0.020  1.351
 ENB  N3   HN3   single    0.860  0.020  1.020
 ENB  C13  O3    single    1.333  0.020  1.333
 ENB  C13  O4    double    1.214  0.020  1.214
 ENB  O3   C14   single    1.452  0.020  1.452
 ENB  C14  C23   single    1.524  0.020  1.524
 ENB  C14  C24   single    1.524  0.020  1.524
 ENB  C14  C25   single    1.524  0.020  1.524
 ENB  C15  C16   single    1.522  0.020  1.522
 ENB  C15  H151  single    0.970  0.020  1.090
 ENB  C15  H152  single    0.970  0.020  1.090
 ENB  C16  C17   single    1.530  0.020  1.530
 ENB  C16  C19   single    1.522  0.020  1.522
 ENB  C16  H16   single    0.970  0.020  1.090
 ENB  C17  C18   single    1.529  0.020  1.529
 ENB  C17  H171  single    0.970  0.020  1.090
 ENB  C17  H172  single    0.970  0.020  1.090
 ENB  C18  N4    single    1.448  0.020  1.448
 ENB  C18  H181  single    0.970  0.020  1.090
 ENB  C18  H182  single    0.970  0.020  1.090
 ENB  N4   C19   single    1.342  0.020  1.342
 ENB  N4   HN4   single    0.860  0.020  1.020
 ENB  C19  O5    double    1.222  0.020  1.222
 ENB  C20  C21   single    1.524  0.020  1.524
 ENB  C20  C22   single    1.525  0.020  1.525
 ENB  C20  H20   single    0.970  0.020  1.090
 ENB  C21  H211  single    0.970  0.020  1.090
 ENB  C21  H212  single    0.970  0.020  1.090
 ENB  C21  H213  single    0.970  0.020  1.090
 ENB  C22  H221  single    0.970  0.020  1.090
 ENB  C22  H222  single    0.970  0.020  1.090
 ENB  C22  H223  single    0.970  0.020  1.090
 ENB  C23  H231  single    0.970  0.020  1.090
 ENB  C23  H232  single    0.970  0.020  1.090
 ENB  C23  H233  single    0.970  0.020  1.090
 ENB  C24  H241  single    0.970  0.020  1.090
 ENB  C24  H242  single    0.970  0.020  1.090
 ENB  C24  H243  single    0.970  0.020  1.090
 ENB  C25  H251  single    0.970  0.020  1.090
 ENB  C25  H252  single    0.970  0.020  1.090
 ENB  C25  H253  single    0.970  0.020  1.090
 ENB  C26  C27   single    1.476  0.020  1.476
 ENB  C26  H26   single    0.930  0.020  1.080
 ENB  C27  O6    single    1.326  0.020  1.326
 ENB  C27  O7    double    1.209  0.020  1.209
 ENB  O6   C28   single    1.435  0.020  1.435
 ENB  C28  C29   single    1.509  0.020  1.509
 ENB  C28  H281  single    0.970  0.020  1.090
 ENB  C28  H282  single    0.970  0.020  1.090
 ENB  C29  H291  single    0.970  0.020  1.090
 ENB  C29  H292  single    0.970  0.020  1.090
 ENB  C29  H293  single    0.970  0.020  1.090

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
 ENB  H1    C1   C15   109.17  3.000
 ENB  H1    C1   N1    108.43  3.000
 ENB  C15   C1   N1    108.47  3.000
 ENB  H1    C1   C2    109.74  3.000
 ENB  C15   C1   C2    111.82  3.000
 ENB  N1    C1   C2    109.14  3.000
 ENB  H2    C2   C26   119.96  3.000
 ENB  H2    C2   C1    116.22  3.000
 ENB  C26   C2   C1    123.81  3.000
 ENB  HN1   N1   C3    118.64  3.000
 ENB  HN1   N1   C1    117.73  3.000
 ENB  C3    N1   C1    122.63  3.000
 ENB  O1    C3   C4    121.67  3.000
 ENB  O1    C3   N1    123.97  3.000
 ENB  C4    C3   N1    114.35  3.000
 ENB  H4    C4   C5    108.81  3.000
 ENB  H4    C4   N2    109.72  3.000
 ENB  C5    C4   N2    113.08  3.000
 ENB  H4    C4   C3    108.47  3.000
 ENB  C5    C4   C3    108.75  3.000
 ENB  N2    C4   C3    107.90  3.000
 ENB  HN2   N2   C11   120.59  3.000
 ENB  HN2   N2   C4    117.10  3.000
 ENB  C11   N2   C4    122.31  3.000
 ENB  C10   C5   C6    119.37  3.000
 ENB  C10   C5   C4    120.40  3.000
 ENB  C6    C5   C4    120.21  3.000
 ENB  H6    C6   C7    119.54  3.000
 ENB  H6    C6   C5    120.20  3.000
 ENB  C7    C6   C5    120.25  3.000
 ENB  H7    C7   C8    120.12  3.000
 ENB  H7    C7   C6    119.68  3.000
 ENB  C8    C7   C6    120.20  3.000
 ENB  H8    C8   C9    120.17  3.000
 ENB  H8    C8   C7    120.12  3.000
 ENB  C9    C8   C7    119.71  3.000
 ENB  H9    C9   C10   119.78  3.000
 ENB  H9    C9   C8    120.19  3.000
 ENB  C10   C9   C8    120.02  3.000
 ENB  H10   C10  C9    119.82  3.000
 ENB  H10   C10  C5    119.74  3.000
 ENB  C9    C10  C5    120.45  3.000
 ENB  O2    C11  C12   122.73  3.000
 ENB  O2    C11  N2    122.98  3.000
 ENB  C12   C11  N2    114.27  3.000
 ENB  H12   C12  C20   107.77  3.000
 ENB  H12   C12  N3    107.95  3.000
 ENB  C20   C12  N3    112.89  3.000
 ENB  H12   C12  C11   108.28  3.000
 ENB  C20   C12  C11   110.57  3.000
 ENB  N3    C12  C11   109.25  3.000
 ENB  HN3   N3   C13   118.64  3.000
 ENB  HN3   N3   C12   118.01  3.000
 ENB  C13   N3   C12   123.03  3.000
 ENB  O4    C13  O3    125.69  3.000
 ENB  O4    C13  N3    124.49  3.000
 ENB  O3    C13  N3    109.82  3.000
 ENB  C14   O3   C13   122.56  3.000
 ENB  C25   C14  C24   109.66  3.000
 ENB  C25   C14  C23   111.78  3.000
 ENB  C24   C14  C23   109.70  3.000
 ENB  C25   C14  O3    111.02  3.000
 ENB  C24   C14  O3    103.09  3.000
 ENB  C23   C14  O3    111.24  3.000
 ENB  H152  C15  H151  106.67  3.000
 ENB  H152  C15  C16   107.71  3.000
 ENB  H151  C15  C16   109.91  3.000
 ENB  H152  C15  C1    108.80  3.000
 ENB  H151  C15  C1    108.54  3.000
 ENB  C16   C15  C1    114.89  3.000
 ENB  H16   C16  C19   106.16  3.000
 ENB  H16   C16  C17   108.98  3.000
 ENB  C19   C16  C17   103.13  3.000
 ENB  H16   C16  C15   109.37  3.000
 ENB  C19   C16  C15   115.17  3.000
 ENB  C17   C16  C15   113.57  3.000
 ENB  H172  C17  H171  107.93  3.000
 ENB  H172  C17  C18   112.49  3.000
 ENB  H171  C17  C18   109.82  3.000
 ENB  H172  C17  C16   112.88  3.000
 ENB  H171  C17  C16   109.81  3.000
 ENB  C18   C17  C16   103.86  3.000
 ENB  H182  C18  H181  107.91  3.000
 ENB  H182  C18  N4    111.19  3.000
 ENB  H181  C18  N4    111.10  3.000
 ENB  H182  C18  C17   111.72  3.000
 ENB  H181  C18  C17   112.84  3.000
 ENB  N4    C18  C17   102.08  3.000
 ENB  HN4   N4   C19   121.94  3.000
 ENB  HN4   N4   C18   122.54  3.000
 ENB  C19   N4   C18   114.76  3.000
 ENB  O5    C19  N4    125.85  3.000
 ENB  O5    C19  C16   126.76  3.000
 ENB  N4    C19  C16   107.38  3.000
 ENB  H20   C20  C22   108.18  3.000
 ENB  H20   C20  C21   107.58  3.000
 ENB  C22   C20  C21   110.97  3.000
 ENB  H20   C20  C12   106.77  3.000
 ENB  C22   C20  C12   112.31  3.000
 ENB  C21   C20  C12   110.79  3.000
 ENB  H213  C21  H212  107.93  3.000
 ENB  H213  C21  H211  107.48  3.000
 ENB  H212  C21  H211  107.83  3.000
 ENB  H213  C21  C20   111.58  3.000
 ENB  H212  C21  C20   111.71  3.000
 ENB  H211  C21  C20   110.14  3.000
 ENB  H223  C22  H222  107.20  3.000
 ENB  H223  C22  H221  107.96  3.000
 ENB  H222  C22  H221  107.14  3.000
 ENB  H223  C22  C20   111.45  3.000
 ENB  H222  C22  C20   110.16  3.000
 ENB  H221  C22  C20   112.67  3.000
 ENB  H233  C23  H232  107.72  3.000
 ENB  H233  C23  H231  108.69  3.000
 ENB  H232  C23  H231  107.55  3.000
 ENB  H233  C23  C14   112.58  3.000
 ENB  H232  C23  C14   109.06  3.000
 ENB  H231  C23  C14   111.06  3.000
 ENB  H243  C24  H242  107.81  3.000
 ENB  H243  C24  H241  108.41  3.000
 ENB  H242  C24  H241  107.82  3.000
 ENB  H243  C24  C14   111.49  3.000
 ENB  H242  C24  C14   109.74  3.000
 ENB  H241  C24  C14   111.43  3.000
 ENB  H253  C25  H252  107.56  3.000
 ENB  H253  C25  H251  108.60  3.000
 ENB  H252  C25  H251  107.92  3.000
 ENB  H253  C25  C14   111.03  3.000
 ENB  H252  C25  C14   108.95  3.000
 ENB  H251  C25  C14   112.61  3.000
 ENB  H26   C26  C27   117.91  3.000
 ENB  H26   C26  C2    120.86  3.000
 ENB  C27   C26  C2    121.23  3.000
 ENB  O7    C27  O6    123.76  3.000
 ENB  O7    C27  C26   125.22  3.000
 ENB  O6    C27  C26   111.02  3.000
 ENB  C28   O6   C27   118.14  3.000
 ENB  H282  C28  H281  107.92  3.000
 ENB  H282  C28  C29   110.97  3.000
 ENB  H281  C28  C29   110.91  3.000
 ENB  H282  C28  O6    109.72  3.000
 ENB  H281  C28  O6    109.56  3.000
 ENB  C29   C28  O6    107.76  3.000
 ENB  H293  C29  H292  108.68  3.000
 ENB  H293  C29  H291  107.84  3.000
 ENB  H292  C29  H291  107.77  3.000
 ENB  H293  C29  C28   111.69  3.000
 ENB  H292  C29  C28   111.57  3.000
 ENB  H291  C29  C28   109.15  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
 ENB  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 ENB  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 ENB  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 ENB  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 ENB  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 ENB  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 ENB  CONST_07  C18   N4   C19  C16     0.00   0.0  0
 ENB  CONST_08  C7    C6   C5   C4    180.00   0.0  0
 ENB  CONST_09  C9    C10  C5   C4    180.00   0.0  0
 ENB  CONST_10  O5    C19  N4   C18   180.00   0.0  0
 ENB  CONST_11  H7    C7   C6   C5    180.00   0.0  0
 ENB  CONST_12  H9    C9   C10  C5    180.00   0.0  0
 ENB  CONST_13  H10   C10  C5   C6    180.00   0.0  0
 ENB  CONST_14  H8    C8   C7   C6    180.00   0.0  0
 ENB  CONST_15  H6    C6   C7   C8    180.00   0.0  0
 ENB  CONST_16  HN4   N4   C19  C16   180.00   0.0  0
 ENB  CONST_17  C4    C3   N1   C1    180.00   0.0  0
 ENB  CONST_18  O1    C3   N1   C1      0.00   0.0  0
 ENB  CONST_19  C12   C11  N2   C4    180.00   0.0  0
 ENB  CONST_20  O2    C11  N2   C4      0.00   0.0  0
 ENB  CONST_21  C27   C26  C2   C1    180.00   0.0  0
 ENB  CONST_22  HN1   N1   C3   C4      0.00   0.0  0
 ENB  CONST_23  HN2   N2   C11  C12     0.00   0.0  0
 ENB  CONST_24  H26   C26  C2   C1      0.00   0.0  0
 ENB  CONST_25  H2    C2   C26  C27     0.00   0.0  0
 ENB  Var_01    N4    C18  C17  C16    28.29  30.0  1
 ENB  Var_02    C19   N4   C18  C17   -19.49  30.0  1
 ENB  Var_03    O6    C27  C26  C2    178.25  30.0  2
 ENB  Var_04    O3    C13  N3   C12   178.17  30.0  2
 ENB  Var_05    C23   C14  O3   C13    64.59  30.0  3
 ENB  Var_06    C29   C28  O6   C27   179.72  30.0  3
 ENB  Var_07    H211  C21  C20  C12  -175.09  30.0  3
 ENB  Var_08    H221  C22  C20  C12    62.20  30.0  3
 ENB  Var_09    H231  C23  C14  O3     52.87  30.0  3
 ENB  Var_10    H241  C24  C14  O3     59.57  30.0  3
 ENB  Var_11    H251  C25  C14  O3     69.17  30.0  3
 ENB  Var_12    H291  C29  C28  O6   -179.19  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
 ENB  chir_01  C1   C2   N1   C15  negativ
 ENB  chir_02  C4   N2   C3   C5   positiv
 ENB  chir_03  C12  N3   C11  C20  positiv
 ENB  chir_04  C16  C15  C17  C19  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
 ENB  plan-1  N3   0.020
 ENB  plan-1  C13  0.020
 ENB  plan-1  O3   0.020
 ENB  plan-1  O4   0.020
 ENB  plan-2  C26  0.020
 ENB  plan-2  C27  0.020
 ENB  plan-2  O6   0.020
 ENB  plan-2  O7   0.020
 ENB  plan-3  C4   0.020
 ENB  plan-3  C5   0.020
 ENB  plan-3  C6   0.020
 ENB  plan-3  C7   0.020
 ENB  plan-3  C8   0.020
 ENB  plan-3  C9   0.020
 ENB  plan-3  C10  0.020
 ENB  plan-3  H6   0.020
 ENB  plan-3  H7   0.020
 ENB  plan-3  H8   0.020
 ENB  plan-3  H9   0.020
 ENB  plan-3  H10  0.020
 ENB  plan-4  C4   0.020
 ENB  plan-4  N2   0.020
 ENB  plan-4  C11  0.020
 ENB  plan-4  C12  0.020
 ENB  plan-4  O2   0.020
 ENB  plan-4  HN2  0.020
 ENB  plan-5  C1   0.020
 ENB  plan-5  N1   0.020
 ENB  plan-5  C3   0.020
 ENB  plan-5  C4   0.020
 ENB  plan-5  O1   0.020
 ENB  plan-5  HN1  0.020
 ENB  plan-6  C16  0.020
 ENB  plan-6  C18  0.020
 ENB  plan-6  N4   0.020
 ENB  plan-6  C19  0.020
 ENB  plan-6  O5   0.020
 ENB  plan-6  HN4  0.020
 ENB  plan-7  C1   0.020
 ENB  plan-7  C2   0.020
 ENB  plan-7  C26  0.020
 ENB  plan-7  C27  0.020
 ENB  plan-7  H2   0.020
 ENB  plan-7  H26  0.020

