# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:55:41 2021
#   Inital geometry file: a 189 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Cc2cccc(OCC/C=C/CCOc3cccc(CC(=O)Nc4ccc(CCCCc5sc(N1)nn5)nn4)c3)c2
#
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
 EN3  EN3  'None                     '  ligand  77  43  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EN3
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
 EN3  C10  C  CR6   0   0.401  20.1950   5.5243  44.6261
 EN3  C13  C  C     0   0.570  30.5320  10.0641  42.8315
 EN3  C17  C  CR16  0  -0.420  30.0808   6.8388  43.0719
 EN3  C20  C  CR16  0  -0.228  32.5921   6.1705  44.0314
 EN3  C21  C  CR16  0  -0.339  32.4330   7.3169  43.2595
 EN3  C24  C  CR5   0   0.078  23.9217  13.2682  44.5841
 EN3  C28  C  CH2   0  -0.425  25.0214  15.3890  43.8000
 EN3  C1   C  CR5   0   0.320  22.2860  11.9199  45.6365
 EN3  N2   N  NH1   0  -0.704  21.4179  10.9829  46.1293
 EN3  C3   C  C     0   0.582  21.4077   9.6718  45.7527
 EN3  C4   C  CH2   0  -0.694  20.4003   8.8153  46.4856
 EN3  O5   O  O     0  -0.433  22.1797   9.2506  44.9163
 EN3  C6   C  CR6   0   0.151  19.8804   7.6979  45.6286
 EN3  C7   C  CR16  0  -0.326  18.6574   7.8225  44.9840
 EN3  C8   C  CR16  0  -0.227  18.2032   6.7919  44.1689
 EN3  C09  C  CR16  0  -0.360  18.9622   5.6511  43.9824
 EN3  C11  C  CR16  0  -0.409  20.6439   6.5463  45.4567
 EN3  O12  O  O2    0  -0.484  20.8699   4.3795  44.3931
 EN3  C14  C  CH2   0  -0.696  30.9644   8.8942  41.9660
 EN3  O15  O  O     0  -0.446  30.8795  10.1856  43.9881
 EN3  C16  C  CR6   0   0.167  31.1761   7.6504  42.7788
 EN3  C18  C  CR6   0   0.399  30.2417   5.6978  43.8521
 EN3  C19  C  CR16  0  -0.357  31.5108   5.3632  44.3311
 EN3  O22  O  O2    0  -0.477  29.2388   4.8653  44.1922
 EN3  S23  S  S2    0   0.213  23.5082  11.5830  44.4666
 EN3  N25  N  N     0  -0.265  23.1805  13.9158  45.4152
 EN3  N26  N  N     0  -0.293  22.2434  13.1530  46.0219
 EN3  C27  C  CH2   0  -0.492  25.0398  13.8629  43.7954
 EN3  C29  C  CH2   0  -0.445  26.0515  16.0319  42.8762
 EN3  C30  C  CH2   0  -0.488  27.5103  15.9067  43.3180
 EN3  C31  C  CR6   0   0.458  29.2465  12.1767  42.6279
 EN3  N32  N  NH1   0  -0.715  29.7500  10.9655  42.1767
 EN3  N33  N  N     0  -0.309  28.5872  12.8368  41.6878
 EN3  N34  N  N     0  -0.267  28.0450  14.0018  41.9344
 EN3  C35  C  CR6   0   0.209  28.1343  14.5533  43.1329
 EN3  C36  C  CR16  0  -0.263  28.8125  13.9013  44.1674
 EN3  C37  C  CR16  0  -0.267  29.3891  12.6817  43.9260
 EN3  C38  C  CH2   0  -0.202  22.2038   4.2386  44.8542
 EN3  C39  C  CH2   0  -0.537  23.2040   5.0676  44.0520
 EN3  C40  C  CH2   0  -0.168  27.9201   5.1650  43.7655
 EN3  C41  C  CH2   0  -0.519  26.9817   4.1401  44.3800
 EN3  C42  C  C1    0  -0.230  25.5891   4.3333  43.8661
 EN3  C43  C  C1    0  -0.206  24.5911   4.8576  44.5702
 EN3  H1   H  HCR6  0   0.276  29.1105   7.1172  42.6805
 EN3  H3   H  HCR6  0   0.248  33.2868   7.9427  43.0320
 EN3  H5   H  HCH2  0   0.238  24.0295  15.7248  43.4898
 EN3  H6   H  HCH2  0   0.230  25.1615  15.7571  44.8193
 EN3  H8   H  HNH1  0   0.433  20.7521  11.3158  46.8131
 EN3  H9   H  HCH2  0   0.316  20.9132   8.4200  47.3685
 EN3  H10  H  HCH2  0   0.294  19.5781   9.4289  46.8573
 EN3  H11  H  HCR6  0   0.250  18.0593   8.7155  45.1161
 EN3  H12  H  HCR6  0   0.257  17.2477   6.8817  43.6685
 EN3  H13  H  HCR6  0   0.262  18.6087   4.8518  43.3432
 EN3  H14  H  HCR6  0   0.270  21.5863   6.4687  45.9823
 EN3  H15  H  HCH2  0   0.289  30.2385   8.7184  41.1699
 EN3  H16  H  HCH2  0   0.311  31.8957   9.1921  41.4745
 EN3  H17  H  HCR6  0   0.260  31.6369   4.4718  44.9330
 EN3  H18  H  HCH2  0   0.268  25.9798  13.4821  44.2038
 EN3  H19  H  HCH2  0   0.263  24.9903  13.4941  42.7673
 EN3  H20  H  HCH2  0   0.229  25.9388  15.6433  41.8608
 EN3  H21  H  HCH2  0   0.243  25.8216  17.0979  42.8169
 EN3  H22  H  HCH2  0   0.266  28.1043  16.6281  42.7492
 EN3  H23  H  HCH2  0   0.249  27.6048  16.2012  44.3659
 EN3  H24  H  HNH1  0   0.414  29.5154  10.7703  41.2131
 EN3  H25  H  HCR6  0   0.285  28.8758  14.3536  45.1481
 EN3  H26  H  HCR6  0   0.302  29.9181  12.1467  44.6968
 EN3  H27  H  HCH2  0   0.228  22.2771   4.4645  45.9237
 EN3  H28  H  HCH2  0   0.262  22.4326   3.1793  44.7369
 EN3  H29  H  HCH2  0   0.253  23.1437   4.7877  42.9976
 EN3  H30  H  HCH2  0   0.252  22.9499   6.1307  44.1169
 EN3  H31  H  HCH2  0   0.227  27.6277   6.1699  44.0887
 EN3  H32  H  HCH2  0   0.226  27.8566   5.1373  42.6713
 EN3  H33  H  HCH2  0   0.248  27.3314   3.1353  44.1260
 EN3  H34  H  HCH2  0   0.248  27.0048   4.2322  45.4684
 EN3  H35  H  H     0   0.243  25.4116   4.0434  42.8329
 EN3  H36  H  H     0   0.243  24.7708   5.1541  45.6018
 EN3  H2   H  HCR6  0   0.257  33.5724   5.9037  44.4048

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
 EN3  C10  C09  single    1.396  0.020  1.396
 EN3  C10  C11  aromatic  1.391  0.020  1.391
 EN3  C10  O12  single    1.349  0.020  1.349
 EN3  C13  C14  single    1.518  0.020  1.518
 EN3  C13  O15  double    1.214  0.020  1.214
 EN3  C13  N32  single    1.361  0.020  1.361
 EN3  C17  C16  aromatic  1.394  0.020  1.394
 EN3  C17  C18  aromatic  1.392  0.020  1.392
 EN3  C20  C21  aromatic  1.391  0.020  1.391
 EN3  C20  C19  aromatic  1.382  0.020  1.382
 EN3  C21  C16  single    1.386  0.020  1.386
 EN3  C24  S23  aromatic  1.739  0.020  1.739
 EN3  C24  N25  aromatic  1.288  0.020  1.288
 EN3  C24  C27  single    1.492  0.020  1.492
 EN3  C28  C27  single    1.526  0.020  1.526
 EN3  C28  C29  single    1.526  0.020  1.526
 EN3  C1   N2   single    1.369  0.020  1.369
 EN3  C1   S23  aromatic  1.725  0.020  1.725
 EN3  C1   N26  aromatic  1.293  0.020  1.293
 EN3  N2   C3   single    1.364  0.020  1.364
 EN3  C3   C4   single    1.512  0.020  1.512
 EN3  C3   O5   double    1.214  0.020  1.214
 EN3  C4   C6   single    1.501  0.020  1.501
 EN3  C6   C7   single    1.388  0.020  1.388
 EN3  C6   C11  aromatic  1.392  0.020  1.392
 EN3  C7   C8   aromatic  1.390  0.020  1.390
 EN3  C8   C09  aromatic  1.383  0.020  1.383
 EN3  O12  C38  single    1.418  0.020  1.418
 EN3  C14  C16  single    1.501  0.020  1.501
 EN3  C18  C19  single    1.397  0.020  1.397
 EN3  C18  O22  single    1.347  0.020  1.347
 EN3  O22  C40  single    1.418  0.020  1.418
 EN3  N25  N26  aromatic  1.352  0.020  1.352
 EN3  C29  C30  single    1.529  0.020  1.529
 EN3  C30  C35  single    1.502  0.020  1.502
 EN3  C31  N32  single    1.387  0.020  1.387
 EN3  C31  N33  aromatic  1.324  0.020  1.324
 EN3  C31  C37  aromatic  1.400  0.020  1.400
 EN3  N33  N34  aromatic  1.308  0.020  1.308
 EN3  N34  C35  aromatic  1.322  0.020  1.322
 EN3  C35  C36  aromatic  1.398  0.020  1.398
 EN3  C36  C37  aromatic  1.370  0.020  1.370
 EN3  C38  C39  single    1.527  0.020  1.527
 EN3  C39  C43  single    1.496  0.020  1.496
 EN3  C40  C41  single    1.519  0.020  1.519
 EN3  C41  C42  single    1.497  0.020  1.497
 EN3  C42  C43  double    1.329  0.020  1.329
 EN3  C17  H1   single    0.930  0.020  1.080
 EN3  C20  H2   single    0.930  0.020  1.080
 EN3  C21  H3   single    0.930  0.020  1.080
 EN3  C28  H5   single    0.970  0.020  1.090
 EN3  C28  H6   single    0.970  0.020  1.090
 EN3  N2   H8   single    0.860  0.020  1.020
 EN3  C4   H9   single    0.970  0.020  1.090
 EN3  C4   H10  single    0.970  0.020  1.090
 EN3  C7   H11  single    0.930  0.020  1.080
 EN3  C8   H12  single    0.930  0.020  1.080
 EN3  C09  H13  single    0.930  0.020  1.080
 EN3  C11  H14  single    0.930  0.020  1.080
 EN3  C14  H15  single    0.970  0.020  1.090
 EN3  C14  H16  single    0.970  0.020  1.090
 EN3  C19  H17  single    0.930  0.020  1.080
 EN3  C27  H18  single    0.970  0.020  1.090
 EN3  C27  H19  single    0.970  0.020  1.090
 EN3  C29  H20  single    0.970  0.020  1.090
 EN3  C29  H21  single    0.970  0.020  1.090
 EN3  C30  H22  single    0.970  0.020  1.090
 EN3  C30  H23  single    0.970  0.020  1.090
 EN3  N32  H24  single    0.860  0.020  1.020
 EN3  C36  H25  single    0.930  0.020  1.080
 EN3  C37  H26  single    0.930  0.020  1.080
 EN3  C38  H27  single    0.970  0.020  1.090
 EN3  C38  H28  single    0.970  0.020  1.090
 EN3  C39  H29  single    0.970  0.020  1.090
 EN3  C39  H30  single    0.970  0.020  1.090
 EN3  C40  H31  single    0.970  0.020  1.090
 EN3  C40  H32  single    0.970  0.020  1.090
 EN3  C41  H33  single    0.970  0.020  1.090
 EN3  C41  H34  single    0.970  0.020  1.090
 EN3  C42  H35  single    0.930  0.020  1.080
 EN3  C43  H36  single    0.930  0.020  1.080

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
 EN3  O12  C10  C11  124.40  3.000
 EN3  O12  C10  C09  116.05  3.000
 EN3  C11  C10  C09  119.55  3.000
 EN3  N32  C13  O15  123.82  3.000
 EN3  N32  C13  C14  113.56  3.000
 EN3  O15  C13  C14  122.61  3.000
 EN3  H1   C17  C18  121.14  3.000
 EN3  H1   C17  C16  118.58  3.000
 EN3  C18  C17  C16  120.29  3.000
 EN3  H2   C20  C19  119.32  3.000
 EN3  H2   C20  C21  119.87  3.000
 EN3  C19  C20  C21  120.80  3.000
 EN3  H3   C21  C16  120.20  3.000
 EN3  H3   C21  C20  120.18  3.000
 EN3  C16  C21  C20  119.62  3.000
 EN3  C27  C24  N25  124.89  3.000
 EN3  C27  C24  S23  121.92  3.000
 EN3  N25  C24  S23  113.19  3.000
 EN3  H6   C28  H5   106.13  3.000
 EN3  H6   C28  C29  109.65  3.000
 EN3  H5   C28  C29  108.16  3.000
 EN3  H6   C28  C27  109.76  3.000
 EN3  H5   C28  C27  108.51  3.000
 EN3  C29  C28  C27  114.29  3.000
 EN3  N26  C1   S23  114.32  3.000
 EN3  N26  C1   N2   121.64  3.000
 EN3  S23  C1   N2   124.03  3.000
 EN3  H8   N2   C3   119.90  3.000
 EN3  H8   N2   C1   115.83  3.000
 EN3  C3   N2   C1   124.27  3.000
 EN3  O5   C3   C4   124.15  3.000
 EN3  O5   C3   N2   121.27  3.000
 EN3  C4   C3   N2   114.56  3.000
 EN3  H10  C4   H9   106.34  3.000
 EN3  H10  C4   C6   110.61  3.000
 EN3  H9   C4   C6   110.73  3.000
 EN3  H10  C4   C3   110.40  3.000
 EN3  H9   C4   C3   106.46  3.000
 EN3  C6   C4   C3   112.07  3.000
 EN3  C11  C6   C7   120.00  3.000
 EN3  C11  C6   C4   119.75  3.000
 EN3  C7   C6   C4   120.23  3.000
 EN3  H11  C7   C8   120.16  3.000
 EN3  H11  C7   C6   120.27  3.000
 EN3  C8   C7   C6   119.58  3.000
 EN3  H12  C8   C09  119.38  3.000
 EN3  H12  C8   C7   119.87  3.000
 EN3  C09  C8   C7   120.75  3.000
 EN3  H13  C09  C8   120.63  3.000
 EN3  H13  C09  C10  119.55  3.000
 EN3  C8   C09  C10  119.82  3.000
 EN3  H14  C11  C6   118.50  3.000
 EN3  H14  C11  C10  121.22  3.000
 EN3  C6   C11  C10  120.28  3.000
 EN3  C38  O12  C10  119.91  3.000
 EN3  H16  C14  H15  106.39  3.000
 EN3  H16  C14  C16  110.41  3.000
 EN3  H15  C14  C16  110.82  3.000
 EN3  H16  C14  C13  106.78  3.000
 EN3  H15  C14  C13  110.51  3.000
 EN3  C16  C14  C13  111.72  3.000
 EN3  C14  C16  C21  121.00  3.000
 EN3  C14  C16  C17  119.04  3.000
 EN3  C21  C16  C17  119.95  3.000
 EN3  O22  C18  C19  116.22  3.000
 EN3  O22  C18  C17  124.21  3.000
 EN3  C19  C18  C17  119.57  3.000
 EN3  H17  C19  C18  119.56  3.000
 EN3  H17  C19  C20  120.68  3.000
 EN3  C18  C19  C20  119.76  3.000
 EN3  C40  O22  C18  119.06  3.000
 EN3  C1   S23  C24   86.18  3.000
 EN3  N26  N25  C24  113.87  3.000
 EN3  N25  N26  C1   112.43  3.000
 EN3  H19  C27  H18  105.82  3.000
 EN3  H19  C27  C28  109.85  3.000
 EN3  H18  C27  C28  110.94  3.000
 EN3  H19  C27  C24  109.19  3.000
 EN3  H18  C27  C24  107.94  3.000
 EN3  C28  C27  C24  112.83  3.000
 EN3  H21  C29  H20  105.95  3.000
 EN3  H21  C29  C30  107.24  3.000
 EN3  H20  C29  C30  109.73  3.000
 EN3  H21  C29  C28  107.58  3.000
 EN3  H20  C29  C28  110.06  3.000
 EN3  C30  C29  C28  115.76  3.000
 EN3  H23  C30  H22  105.90  3.000
 EN3  H23  C30  C35  108.98  3.000
 EN3  H22  C30  C35  107.73  3.000
 EN3  H23  C30  C29  109.73  3.000
 EN3  H22  C30  C29  108.28  3.000
 EN3  C35  C30  C29  115.75  3.000
 EN3  C37  C31  N33  121.94  3.000
 EN3  C37  C31  N32  125.42  3.000
 EN3  N33  C31  N32  112.64  3.000
 EN3  H24  N32  C31  113.24  3.000
 EN3  H24  N32  C13  117.65  3.000
 EN3  C31  N32  C13  129.07  3.000
 EN3  N34  N33  C31  121.08  3.000
 EN3  C35  N34  N33  120.94  3.000
 EN3  C36  C35  N34  120.59  3.000
 EN3  C36  C35  C30  122.04  3.000
 EN3  N34  C35  C30  117.36  3.000
 EN3  H25  C36  C37  120.47  3.000
 EN3  H25  C36  C35  120.27  3.000
 EN3  C37  C36  C35  119.26  3.000
 EN3  H26  C37  C36  121.51  3.000
 EN3  H26  C37  C31  122.30  3.000
 EN3  C36  C37  C31  116.19  3.000
 EN3  H28  C38  H27  106.94  3.000
 EN3  H28  C38  C39  109.49  3.000
 EN3  H27  C38  C39  110.93  3.000
 EN3  H28  C38  O12  105.01  3.000
 EN3  H27  C38  O12  111.09  3.000
 EN3  C39  C38  O12  113.04  3.000
 EN3  H30  C39  H29  107.05  3.000
 EN3  H30  C39  C43  109.33  3.000
 EN3  H29  C39  C43  110.46  3.000
 EN3  H30  C39  C38  110.12  3.000
 EN3  H29  C39  C38  109.38  3.000
 EN3  C43  C39  C38  110.44  3.000
 EN3  H32  C40  H31  107.59  3.000
 EN3  H32  C40  C41  110.53  3.000
 EN3  H31  C40  C41  109.55  3.000
 EN3  H32  C40  O22  110.42  3.000
 EN3  H31  C40  O22  110.70  3.000
 EN3  C41  C40  O22  108.06  3.000
 EN3  H34  C41  H33  107.58  3.000
 EN3  H34  C41  C42  110.53  3.000
 EN3  H33  C41  C42  109.65  3.000
 EN3  H34  C41  C40  109.45  3.000
 EN3  H33  C41  C40  109.16  3.000
 EN3  C42  C41  C40  110.40  3.000
 EN3  H35  C42  C43  119.06  3.000
 EN3  H35  C42  C41  116.33  3.000
 EN3  C43  C42  C41  124.58  3.000
 EN3  H36  C43  C42  119.06  3.000
 EN3  H36  C43  C39  116.31  3.000
 EN3  C42  C43  C39  124.63  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
 EN3  CONST_01  C7   C8   C09  C10     0.00   0.0  0
 EN3  CONST_02  C7   C6   C11  C10     0.00   0.0  0
 EN3  CONST_03  C20  C21  C16  C17     0.00   0.0  0
 EN3  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 EN3  CONST_05  C18  C19  C20  C21     0.00   0.0  0
 EN3  CONST_06  C18  C17  C16  C21     0.00   0.0  0
 EN3  CONST_07  N26  C1   S23  C24     0.00   0.0  0
 EN3  CONST_08  C1   N26  N25  C24     0.00   0.0  0
 EN3  CONST_09  N25  C24  S23  C1      0.00   0.0  0
 EN3  CONST_10  C09  C8   C7   C6      0.00   0.0  0
 EN3  CONST_11  C09  C10  C11  C6      0.00   0.0  0
 EN3  CONST_12  C11  C6   C7   C8      0.00   0.0  0
 EN3  CONST_13  C11  C10  C09  C8      0.00   0.0  0
 EN3  CONST_14  C19  C18  C17  C16     0.00   0.0  0
 EN3  CONST_15  C19  C20  C21  C16     0.00   0.0  0
 EN3  CONST_16  N26  N25  C24  S23     0.00   0.0  0
 EN3  CONST_17  N25  N26  C1   S23     0.00   0.0  0
 EN3  CONST_18  C35  N34  N33  C31     0.00   0.0  0
 EN3  CONST_19  C35  C36  C37  C31     0.00   0.0  0
 EN3  CONST_20  C36  C37  C31  N33     0.00   0.0  0
 EN3  CONST_21  C36  C35  N34  N33     0.00   0.0  0
 EN3  CONST_22  C37  C31  N33  N34     0.00   0.0  0
 EN3  CONST_23  C37  C36  C35  N34     0.00   0.0  0
 EN3  CONST_24  C4   C3   N2   C1    180.00   0.0  0
 EN3  CONST_25  C31  N32  C13  C14   180.00   0.0  0
 EN3  CONST_26  N33  C31  N32  C13   180.00   0.0  0
 EN3  CONST_27  C37  C31  N32  C13     0.00   0.0  0
 EN3  CONST_28  S23  C1   N2   C3      0.00   0.0  0
 EN3  CONST_29  N26  C1   N2   C3    180.00   0.0  0
 EN3  CONST_30  O5   C3   N2   C1      0.00   0.0  0
 EN3  CONST_31  C31  N32  C13  O15     0.00   0.0  0
 EN3  CONST_32  H12  C8   C09  C10   180.00   0.0  0
 EN3  CONST_33  H3   C21  C16  C17   180.00   0.0  0
 EN3  CONST_34  H17  C19  C18  C17   180.00   0.0  0
 EN3  CONST_35  H1   C17  C16  C21   180.00   0.0  0
 EN3  CONST_36  H11  C7   C6   C4      0.00   0.0  0
 EN3  CONST_37  H14  C11  C6   C4      0.00   0.0  0
 EN3  CONST_38  H13  C09  C8   C7    180.00   0.0  0
 EN3  CONST_39  H2   C20  C21  C16   180.00   0.0  0
 EN3  CONST_40  H25  C36  C35  C30     0.00   0.0  0
 EN3  CONST_41  H26  C37  C31  N32     0.00   0.0  0
 EN3  CONST_42  H8   N2   C3   C4      0.00   0.0  0
 EN3  CONST_43  H24  N32  C13  C14     0.00   0.0  0
 EN3  Var_01    C41  C42  C43  C39   179.16   0.0  0
 EN3  Var_02    C39  C38  O12  C10   -72.69  30.0  1
 EN3  Var_03    C17  C16  C14  C13    84.73  30.0  1
 EN3  Var_04    C29  C28  C27  C24  -173.36  30.0  1
 EN3  Var_05    S23  C24  C27  C28   166.63  30.0  1
 EN3  Var_06    C35  C30  C29  C28    74.75  30.0  1
 EN3  Var_07    C6   C4   C3   N2    148.60  30.0  1
 EN3  Var_08    C7   C6   C4   C3    -98.76  30.0  1
 EN3  Var_09    C43  C39  C38  O12  -179.00  30.0  1
 EN3  Var_10    N32  C13  C14  C16  -150.68  30.0  1
 EN3  Var_11    C41  C40  O22  C18  -175.27  30.0  1
 EN3  Var_12    C42  C41  C40  O22  -174.95  30.0  1
 EN3  Var_13    C30  C29  C28  C27   -70.70  30.0  1
 EN3  Var_14    N34  C35  C30  C29    52.06  30.0  1
 EN3  Var_15    C42  C43  C39  C38   117.63  30.0  1
 EN3  Var_16    C43  C42  C41  C40  -106.10  30.0  1
 EN3  Var_17    H36  C43  C42  C41    -1.42   0.0  0

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
 EN3  plan-1  C24  0.020
 EN3  plan-1  C1   0.020
 EN3  plan-1  N2   0.020
 EN3  plan-1  S23  0.020
 EN3  plan-1  N25  0.020
 EN3  plan-1  N26  0.020
 EN3  plan-1  C27  0.020
 EN3  plan-2  C39  0.020
 EN3  plan-2  C41  0.020
 EN3  plan-2  C42  0.020
 EN3  plan-2  C43  0.020
 EN3  plan-2  H35  0.020
 EN3  plan-2  H36  0.020
 EN3  plan-3  C10  0.020
 EN3  plan-3  C4   0.020
 EN3  plan-3  C6   0.020
 EN3  plan-3  C7   0.020
 EN3  plan-3  C8   0.020
 EN3  plan-3  C09  0.020
 EN3  plan-3  C11  0.020
 EN3  plan-3  O12  0.020
 EN3  plan-3  H11  0.020
 EN3  plan-3  H12  0.020
 EN3  plan-3  H13  0.020
 EN3  plan-3  H14  0.020
 EN3  plan-4  C17  0.020
 EN3  plan-4  C20  0.020
 EN3  plan-4  C21  0.020
 EN3  plan-4  C14  0.020
 EN3  plan-4  C16  0.020
 EN3  plan-4  C18  0.020
 EN3  plan-4  C19  0.020
 EN3  plan-4  O22  0.020
 EN3  plan-4  H1   0.020
 EN3  plan-4  H3   0.020
 EN3  plan-4  H17  0.020
 EN3  plan-4  H2   0.020
 EN3  plan-5  C30  0.020
 EN3  plan-5  C31  0.020
 EN3  plan-5  N32  0.020
 EN3  plan-5  N33  0.020
 EN3  plan-5  N34  0.020
 EN3  plan-5  C35  0.020
 EN3  plan-5  C36  0.020
 EN3  plan-5  C37  0.020
 EN3  plan-5  H25  0.020
 EN3  plan-5  H26  0.020
 EN3  plan-6  C13  0.020
 EN3  plan-6  C14  0.020
 EN3  plan-6  O15  0.020
 EN3  plan-6  C31  0.020
 EN3  plan-6  N32  0.020
 EN3  plan-6  H24  0.020
 EN3  plan-7  C1   0.020
 EN3  plan-7  N2   0.020
 EN3  plan-7  C3   0.020
 EN3  plan-7  C4   0.020
 EN3  plan-7  O5   0.020
 EN3  plan-7  H8   0.020

