# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 12:31:57 2021
#   Inital geometry file: a 210 line input string
#   Ligand name: (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(NC(=O)C2(CCCC2)NC(=O)c3ccc4c(c3)n5CC(=O)Nc6ccccc6c5c4C7CCCCC7)cc1
#
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
 23E  23E  '(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid'  ligand  85  47  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_23E
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
 23E  N1    N  NH1   0  -0.705  20.5485   3.3092  -15.5701
 23E  C2    C  CT    0  -0.011  20.1106   3.4909  -16.9385
 23E  C3    C  C     0   0.580  20.5921   4.8485  -17.4706
 23E  N4    N  NH1   0  -0.742  21.8716   5.1539  -17.1217
 23E  C5    C  CR6   0   0.382  22.6228   6.2831  -17.4262
 23E  O6    O  O     0  -0.441  19.9064   5.5343  -18.2005
 23E  C7    C  CR16  0  -0.304  22.1991   7.3171  -18.2624
 23E  C8    C  CR16  0  -0.292  23.0359   8.3972  -18.4891
 23E  C9    C  CR6   0   0.130  24.3018   8.4943  -17.9111
 23E  C10   C  CR16  0  -0.298  24.7141   7.4480  -17.0774
 23E  C11   C  CR16  0  -0.332  23.8940   6.3686  -16.8401
 23E  C12   C  C1    0  -0.211  25.1225   9.6584  -18.2005
 23E  C13   C  C1    0  -0.427  26.3579   9.9024  -17.7434
 23E  C14   C  C     0   0.533  27.0695  11.1271  -18.1283
 23E  O15   O  O     0  -0.454  26.6410  11.9916  -18.8600
 23E  C16   C  CH2   0  -0.421  18.5993   3.3195  -17.1520
 23E  C17   C  CH2   0  -0.468  20.6933   2.3824  -17.8365
 23E  C18   C  CH2   0  -0.437  18.4253   2.8632  -18.6098
 23E  C19   C  CH2   0  -0.458  19.8210   2.4093  -19.0890
 23E  O20   O  OH1   0  -0.605  28.2769  11.1861  -17.5704
 23E  C21   C  C     0   0.550  20.2245   4.1985  -14.6018
 23E  C22   C  CR6   0  -0.055  20.6351   3.8641  -13.2113
 23E  C23   C  CR16  0  -0.276  19.9761   4.5283  -12.1579
 23E  C24   C  CR16  0  -0.382  20.3053   4.2943  -10.8428
 23E  C25   C  CR16  0  -0.373  21.6565   2.9662  -12.9398
 23E  N26   N  NR5   0  -0.601  22.9565   1.9423  -11.0746
 23E  C27   C  CR56  0   0.399  21.9875   2.7407  -11.6095
 23E  C28   C  CR56  0   0.060  21.3293   3.3852  -10.5377
 23E  C29   C  CR5   0   0.079  21.9299   2.9255   -9.3242
 23E  C30   C  CR5   0   0.317  22.9237   2.0509   -9.7047
 23E  C31   C  CH1   0  -0.392  21.5363   3.2840   -7.9243
 23E  C32   C  CR6   0   0.010  23.8680   1.2857   -8.8942
 23E  C33   C  CH2   0  -0.420  21.8310   4.7543   -7.6025
 23E  C34   C  CH2   0  -0.434  21.4646   5.0988   -6.1632
 23E  C35   C  CH2   0  -0.430  20.0110   4.7510   -5.8607
 23E  C36   C  CH2   0  -0.435  19.7183   3.2866   -6.1714
 23E  C37   C  CH2   0  -0.411  20.0737   2.9397   -7.6140
 23E  O38   O  O     0  -0.472  19.6406   5.2398  -14.8657
 23E  C39   C  CR16  0  -0.326  24.5224   1.9014   -7.8237
 23E  C40   C  CR16  0  -0.250  25.3597   1.1913   -6.9830
 23E  C41   C  CR16  0  -0.257  25.5717  -0.1625   -7.2118
 23E  C42   C  CR16  0  -0.299  24.9678  -0.7830   -8.2908
 23E  C43   C  CR6   0   0.314  24.1247  -0.0710   -9.1410
 23E  C44   C  CH2   0  -0.475  23.8297   1.0425  -11.7805
 23E  N45   N  NH1   0  -0.724  23.5173  -0.7720  -10.1960
 23E  C46   C  C     0   0.503  23.4214  -0.3919  -11.4963
 23E  O47   O  O     0  -0.446  23.0185  -1.1433  -12.3614
 23E  HN1   H  HNH1  0   0.407  20.8327   2.3787  -15.3065
 23E  HN4   H  HNH1  0   0.410  22.3270   4.4946  -16.5070
 23E  H7    H  HCR6  0   0.285  21.2323   7.2905  -18.7356
 23E  H8    H  HCR6  0   0.264  22.6884   9.1910  -19.1397
 23E  H10   H  HCR6  0   0.263  25.6862   7.4713  -16.6020
 23E  H11   H  HCR6  0   0.275  24.2399   5.5733  -16.1905
 23E  H12   H  H     0   0.269  24.6667  10.3924  -18.8582
 23E  H13   H  H     0   0.279  26.8732   9.2147  -17.0846
 23E  H16   H  HCH2  0   0.243  18.2683   2.5327  -16.4703
 23E  H16A  H  HCH2  0   0.252  18.0340   4.2168  -16.9091
 23E  H17   H  HCH2  0   0.260  21.7583   2.5037  -18.0419
 23E  H17A  H  HCH2  0   0.256  20.5738   1.4286  -17.3135
 23E  H18   H  HCH2  0   0.232  17.7027   2.0493  -18.6694
 23E  H18A  H  HCH2  0   0.234  18.0451   3.6701  -19.2341
 23E  H19   H  HCH2  0   0.238  20.2264   3.1098  -19.8206
 23E  H19A  H  HCH2  0   0.245  19.7977   1.4337  -19.5742
 23E  HO20  H  HOH1  0   0.480  28.7258  11.9981  -17.8476
 23E  H23   H  HCR6  0   0.253  19.1901   5.2339  -12.3891
 23E  H24   H  HCR6  0   0.242  19.7751   4.8249  -10.0635
 23E  H25   H  HCR6  0   0.266  22.2071   2.4762  -13.7329
 23E  H31   H  HCH1  0   0.233  22.1442   2.6774   -7.2438
 23E  H33   H  HCH2  0   0.232  22.8877   4.9660   -7.7877
 23E  H33A  H  HCH2  0   0.217  21.2660   5.3990   -8.2835
 23E  H34   H  HCH2  0   0.211  22.1191   4.5468   -5.4795
 23E  H34A  H  HCH2  0   0.229  21.6482   6.1596   -5.9768
 23E  H35   H  HCH2  0   0.228  19.7785   4.9700   -4.8158
 23E  H35A  H  HCH2  0   0.209  19.3543   5.3864   -6.4650
 23E  H36   H  HCH2  0   0.210  20.2955   2.6505   -5.4915
 23E  H36A  H  HCH2  0   0.229  18.6654   3.0622   -5.9848
 23E  H37   H  HCH2  0   0.213  19.4052   3.4855   -8.2865
 23E  H37A  H  HCH2  0   0.232  19.9030   1.8771   -7.8036
 23E  H39   H  HCR6  0   0.271  24.3705   2.9597   -7.6560
 23E  H40   H  HCR6  0   0.265  25.8467   1.6927   -6.1580
 23E  H41   H  HCR6  0   0.268  26.2220  -0.7332   -6.5627
 23E  H42   H  HCR6  0   0.278  25.1521  -1.8319   -8.4868
 23E  H44   H  HCH2  0   0.309  23.7619   1.2252  -12.8493
 23E  H44A  H  HCH2  0   0.312  24.8677   1.2143  -11.4831
 23E  HN45  H  HNH1  0   0.412  23.3177  -1.7483  -10.0217

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
 23E  C2   N1    single    1.448  0.020  1.448
 23E  N1   C21   single    1.354  0.020  1.354
 23E  N1   HN1   single    0.860  0.020  1.020
 23E  C17  C2    single    1.541  0.020  1.541
 23E  C3   C2    single    1.535  0.020  1.535
 23E  C16  C2    single    1.536  0.020  1.536
 23E  O6   C3    double    1.214  0.020  1.214
 23E  C3   N4    single    1.361  0.020  1.361
 23E  C5   N4    single    1.390  0.020  1.390
 23E  N4   HN4   single    0.860  0.020  1.020
 23E  C7   C5    aromatic  1.396  0.020  1.396
 23E  C11  C5    aromatic  1.402  0.020  1.402
 23E  C8   C7    aromatic  1.385  0.020  1.385
 23E  C7   H7    single    0.930  0.020  1.080
 23E  C9   C8    aromatic  1.395  0.020  1.395
 23E  C8   H8    single    0.930  0.020  1.080
 23E  C12  C9    single    1.453  0.020  1.453
 23E  C9   C10   aromatic  1.400  0.020  1.400
 23E  C10  C11   aromatic  1.376  0.020  1.376
 23E  C10  H10   single    0.930  0.020  1.080
 23E  C11  H11   single    0.930  0.020  1.080
 23E  C12  C13   double    1.340  0.020  1.340
 23E  C12  H12   single    0.930  0.020  1.080
 23E  C14  C13   single    1.468  0.020  1.468
 23E  C13  H13   single    0.930  0.020  1.080
 23E  O15  C14   double    1.211  0.020  1.211
 23E  C14  O20   single    1.331  0.020  1.331
 23E  C18  C16   single    1.537  0.020  1.537
 23E  C16  H16   single    0.970  0.020  1.090
 23E  C16  H16A  single    0.970  0.020  1.090
 23E  C19  C17   single    1.527  0.020  1.527
 23E  C17  H17   single    0.970  0.020  1.090
 23E  C17  H17A  single    0.970  0.020  1.090
 23E  C19  C18   single    1.544  0.020  1.544
 23E  C18  H18   single    0.970  0.020  1.090
 23E  C18  H18A  single    0.970  0.020  1.090
 23E  C19  H19   single    0.970  0.020  1.090
 23E  C19  H19A  single    0.970  0.020  1.090
 23E  O20  HO20  single    0.850  0.020  0.980
 23E  O38  C21   double    1.223  0.020  1.223
 23E  C21  C22   single    1.488  0.020  1.488
 23E  C22  C25   aromatic  1.387  0.020  1.387
 23E  C22  C23   aromatic  1.409  0.020  1.409
 23E  C23  C24   aromatic  1.376  0.020  1.376
 23E  C23  H23   single    0.930  0.020  1.080
 23E  C24  C28   aromatic  1.403  0.020  1.403
 23E  C24  H24   single    0.930  0.020  1.080
 23E  C25  C27   aromatic  1.389  0.020  1.389
 23E  C25  H25   single    0.930  0.020  1.080
 23E  C44  N26   single    1.439  0.020  1.439
 23E  C27  N26   aromatic  1.365  0.020  1.365
 23E  N26  C30   aromatic  1.375  0.020  1.375
 23E  C27  C28   aromatic  1.413  0.020  1.413
 23E  C28  C29   aromatic  1.430  0.020  1.430
 23E  C30  C29   aromatic  1.377  0.020  1.377
 23E  C29  C31   single    1.498  0.020  1.498
 23E  C30  C32   aromatic  1.461  0.020  1.461
 23E  C31  C37   single    1.534  0.020  1.534
 23E  C31  C33   single    1.534  0.020  1.534
 23E  C31  H31   single    0.970  0.020  1.090
 23E  C43  C32   aromatic  1.403  0.020  1.403
 23E  C32  C39   aromatic  1.398  0.020  1.398
 23E  C33  C34   single    1.525  0.020  1.525
 23E  C33  H33   single    0.970  0.020  1.090
 23E  C33  H33A  single    0.970  0.020  1.090
 23E  C35  C34   single    1.525  0.020  1.525
 23E  C34  H34   single    0.970  0.020  1.090
 23E  C34  H34A  single    0.970  0.020  1.090
 23E  C36  C35   single    1.525  0.020  1.525
 23E  C35  H35   single    0.970  0.020  1.090
 23E  C35  H35A  single    0.970  0.020  1.090
 23E  C37  C36   single    1.526  0.020  1.526
 23E  C36  H36   single    0.970  0.020  1.090
 23E  C36  H36A  single    0.970  0.020  1.090
 23E  C37  H37   single    0.970  0.020  1.090
 23E  C37  H37A  single    0.970  0.020  1.090
 23E  C39  C40   aromatic  1.383  0.020  1.383
 23E  C39  H39   single    0.930  0.020  1.080
 23E  C41  C40   aromatic  1.389  0.020  1.389
 23E  C40  H40   single    0.930  0.020  1.080
 23E  C42  C41   aromatic  1.383  0.020  1.383
 23E  C41  H41   single    0.930  0.020  1.080
 23E  C43  C42   aromatic  1.393  0.020  1.393
 23E  C42  H42   single    0.930  0.020  1.080
 23E  N45  C43   single    1.405  0.020  1.405
 23E  C44  C46   single    1.518  0.020  1.518
 23E  C44  H44   single    0.970  0.020  1.090
 23E  C44  H44A  single    0.970  0.020  1.090
 23E  C46  N45   single    1.358  0.020  1.358
 23E  N45  HN45  single    0.860  0.020  1.020
 23E  O47  C46   double    1.215  0.020  1.215

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
 23E  HN1   N1   C21  119.13  3.000
 23E  HN1   N1   C2   116.62  3.000
 23E  C21   N1   C2   121.40  3.000
 23E  C17   C2   C16  102.17  3.000
 23E  C16   C2   C3   111.05  3.000
 23E  C17   C2   C3   108.39  3.000
 23E  C16   C2   N1   114.51  3.000
 23E  C3    C2   N1   110.09  3.000
 23E  C17   C2   N1   110.24  3.000
 23E  O6    C3   N4   123.95  3.000
 23E  N4    C3   C2   113.85  3.000
 23E  O6    C3   C2   122.06  3.000
 23E  HN4   N4   C5   114.83  3.000
 23E  HN4   N4   C3   115.68  3.000
 23E  C5    N4   C3   129.37  3.000
 23E  C11   C5   C7   118.71  3.000
 23E  C11   C5   N4   116.61  3.000
 23E  C7    C5   N4   124.68  3.000
 23E  H7    C7   C8   119.33  3.000
 23E  H7    C7   C5   121.17  3.000
 23E  C8    C7   C5   119.50  3.000
 23E  H8    C8   C9   119.27  3.000
 23E  H8    C8   C7   118.41  3.000
 23E  C9    C8   C7   122.32  3.000
 23E  C12   C9   C10  123.43  3.000
 23E  C10   C9   C8   117.52  3.000
 23E  C12   C9   C8   119.05  3.000
 23E  H10   C10  C11  118.45  3.000
 23E  H10   C10  C9   120.66  3.000
 23E  C11   C10  C9   120.89  3.000
 23E  H11   C11  C10  119.26  3.000
 23E  H11   C11  C5   119.68  3.000
 23E  C10   C11  C5   121.06  3.000
 23E  H12   C12  C13  118.07  3.000
 23E  H12   C12  C9   115.16  3.000
 23E  C13   C12  C9   126.77  3.000
 23E  H13   C13  C14  117.30  3.000
 23E  H13   C13  C12  122.06  3.000
 23E  C14   C13  C12  120.63  3.000
 23E  O20   C14  O15  122.85  3.000
 23E  O20   C14  C13  111.52  3.000
 23E  O15   C14  C13  125.63  3.000
 23E  H16A  C16  H16  107.29  3.000
 23E  H16A  C16  C18  113.43  3.000
 23E  H16   C16  C18  110.10  3.000
 23E  H16A  C16  C2   112.84  3.000
 23E  H16   C16  C2   106.97  3.000
 23E  C18   C16  C2   106.04  3.000
 23E  H17A  C17  H17  107.06  3.000
 23E  H17A  C17  C19  110.19  3.000
 23E  H17   C17  C19  113.65  3.000
 23E  H17A  C17  C2   107.89  3.000
 23E  H17   C17  C2   113.50  3.000
 23E  C19   C17  C2   104.44  3.000
 23E  H18A  C18  H18  106.89  3.000
 23E  H18A  C18  C19  110.82  3.000
 23E  H18   C18  C19  111.28  3.000
 23E  H18A  C18  C16  111.31  3.000
 23E  H18   C18  C16  110.39  3.000
 23E  C19   C18  C16  106.22  3.000
 23E  H19A  C19  H19  106.51  3.000
 23E  H19A  C19  C18  112.46  3.000
 23E  H19   C19  C18  110.81  3.000
 23E  H19A  C19  C17  111.21  3.000
 23E  H19   C19  C17  110.44  3.000
 23E  C18   C19  C17  105.49  3.000
 23E  HO20  O20  C14  109.74  3.000
 23E  O38   C21  C22  121.66  3.000
 23E  C22   C21  N1   117.04  3.000
 23E  O38   C21  N1   121.28  3.000
 23E  C25   C22  C23  120.22  3.000
 23E  C23   C22  C21  117.63  3.000
 23E  C25   C22  C21  122.12  3.000
 23E  H23   C23  C24  119.30  3.000
 23E  H23   C23  C22  119.19  3.000
 23E  C24   C23  C22  121.51  3.000
 23E  H24   C24  C28  121.27  3.000
 23E  H24   C24  C23  119.21  3.000
 23E  C28   C24  C23  119.52  3.000
 23E  H25   C25  C27  120.45  3.000
 23E  H25   C25  C22  121.61  3.000
 23E  C27   C25  C22  117.91  3.000
 23E  C44   N26  C30  123.56  3.000
 23E  C30   N26  C27  109.11  3.000
 23E  C44   N26  C27  127.19  3.000
 23E  C28   C27  N26  107.47  3.000
 23E  C28   C27  C25  122.76  3.000
 23E  N26   C27  C25  129.75  3.000
 23E  C29   C28  C27  107.54  3.000
 23E  C29   C28  C24  134.39  3.000
 23E  C27   C28  C24  118.07  3.000
 23E  C31   C29  C30  126.85  3.000
 23E  C31   C29  C28  127.29  3.000
 23E  C30   C29  C28  105.83  3.000
 23E  C32   C30  C29  130.22  3.000
 23E  C32   C30  N26  119.74  3.000
 23E  C29   C30  N26  110.04  3.000
 23E  H31   C31  C37  106.21  3.000
 23E  H31   C31  C33  107.08  3.000
 23E  C37   C31  C33  110.85  3.000
 23E  H31   C31  C29  107.58  3.000
 23E  C33   C31  C29  112.03  3.000
 23E  C37   C31  C29  112.70  3.000
 23E  C43   C32  C39  118.37  3.000
 23E  C39   C32  C30  119.79  3.000
 23E  C43   C32  C30  121.83  3.000
 23E  H33A  C33  H33  106.21  3.000
 23E  H33A  C33  C34  109.28  3.000
 23E  H33   C33  C34  110.39  3.000
 23E  H33A  C33  C31  109.56  3.000
 23E  H33   C33  C31  109.62  3.000
 23E  C34   C33  C31  111.62  3.000
 23E  H34A  C34  H34  106.39  3.000
 23E  H34A  C34  C35  110.35  3.000
 23E  H34   C34  C35  109.32  3.000
 23E  H34A  C34  C33  109.88  3.000
 23E  H34   C34  C33  109.37  3.000
 23E  C35   C34  C33  111.40  3.000
 23E  H35A  C35  H35  106.48  3.000
 23E  H35A  C35  C36  109.23  3.000
 23E  H35   C35  C36  110.27  3.000
 23E  H35A  C35  C34  109.25  3.000
 23E  H35   C35  C34  110.30  3.000
 23E  C36   C35  C34  111.19  3.000
 23E  H36A  C36  H36  106.41  3.000
 23E  H36A  C36  C37  109.83  3.000
 23E  H36   C36  C37  109.39  3.000
 23E  H36A  C36  C35  110.32  3.000
 23E  H36   C36  C35  109.27  3.000
 23E  C37   C36  C35  111.48  3.000
 23E  H37A  C37  H37  106.44  3.000
 23E  H37A  C37  C36  110.41  3.000
 23E  H37   C37  C36  108.99  3.000
 23E  H37A  C37  C31  109.39  3.000
 23E  H37   C37  C31  110.25  3.000
 23E  C36   C37  C31  111.24  3.000
 23E  H39   C39  C40  119.53  3.000
 23E  H39   C39  C32  118.94  3.000
 23E  C40   C39  C32  121.53  3.000
 23E  H40   C40  C41  120.58  3.000
 23E  H40   C40  C39  119.90  3.000
 23E  C41   C40  C39  119.52  3.000
 23E  H41   C41  C42  119.60  3.000
 23E  H41   C41  C40  120.47  3.000
 23E  C42   C41  C40  119.93  3.000
 23E  H42   C42  C43  119.18  3.000
 23E  H42   C42  C41  120.09  3.000
 23E  C43   C42  C41  120.73  3.000
 23E  N45   C43  C42  117.71  3.000
 23E  N45   C43  C32  122.38  3.000
 23E  C42   C43  C32  119.85  3.000
 23E  H44A  C44  H44  107.49  3.000
 23E  H44A  C44  C46  110.66  3.000
 23E  H44   C44  C46  109.04  3.000
 23E  H44A  C44  N26  110.14  3.000
 23E  H44   C44  N26  109.85  3.000
 23E  C46   C44  N26  109.62  3.000
 23E  HN45  N45  C46  114.90  3.000
 23E  HN45  N45  C43  115.94  3.000
 23E  C46   N45  C43  127.59  3.000
 23E  O47   C46  N45  122.16  3.000
 23E  O47   C46  C44  122.70  3.000
 23E  N45   C46  C44  115.13  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
 23E  CONST_01  C9    C8   C7   C5      0.00   0.0  0
 23E  CONST_02  C9    C10  C11  C5      0.00   0.0  0
 23E  CONST_03  C10   C11  C5   C7      0.00   0.0  0
 23E  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 23E  CONST_05  C11   C5   C7   C8      0.00   0.0  0
 23E  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 23E  CONST_07  N26   C27  C25  C22   180.00   0.0  0
 23E  CONST_08  C28   C27  C25  C22     0.00   0.0  0
 23E  CONST_09  C28   C24  C23  C22     0.00   0.0  0
 23E  CONST_10  C27   C25  C22  C23     0.00   0.0  0
 23E  CONST_11  C27   C28  C24  C23     0.00   0.0  0
 23E  CONST_12  C29   C28  C24  C23   180.00   0.0  0
 23E  CONST_13  C25   C22  C23  C24     0.00   0.0  0
 23E  CONST_14  C25   C27  C28  C24     0.00   0.0  0
 23E  CONST_15  N26   C27  C28  C24   180.00   0.0  0
 23E  CONST_16  C30   C29  C28  C24   180.00   0.0  0
 23E  CONST_17  C29   C28  C27  C25   180.00   0.0  0
 23E  CONST_18  C29   C28  C27  N26     0.00   0.0  0
 23E  CONST_19  C30   C29  C28  C27     0.00   0.0  0
 23E  CONST_20  C41   C40  C39  C32     0.00   0.0  0
 23E  CONST_21  C42   C41  C40  C39     0.00   0.0  0
 23E  CONST_22  C43   C42  C41  C40     0.00   0.0  0
 23E  CONST_23  C31   C29  C28  C24     0.00   0.0  0
 23E  CONST_24  C31   C29  C28  C27   180.00   0.0  0
 23E  CONST_25  C8    C7   C5   N4    180.00   0.0  0
 23E  CONST_26  C10   C11  C5   N4    180.00   0.0  0
 23E  CONST_27  C12   C9   C8   C7    180.00   0.0  0
 23E  CONST_28  C12   C9   C10  C11   180.00   0.0  0
 23E  CONST_29  C27   C25  C22  C21   180.00   0.0  0
 23E  CONST_30  C24   C23  C22  C21   180.00   0.0  0
 23E  CONST_31  H8    C8   C7   C5    180.00   0.0  0
 23E  CONST_32  H10   C10  C11  C5    180.00   0.0  0
 23E  CONST_33  H11   C11  C5   C7    180.00   0.0  0
 23E  CONST_34  H7    C7   C8   C9    180.00   0.0  0
 23E  CONST_35  H24   C24  C23  C22   180.00   0.0  0
 23E  CONST_36  H25   C25  C22  C23   180.00   0.0  0
 23E  CONST_37  H23   C23  C22  C25   180.00   0.0  0
 23E  CONST_38  H40   C40  C39  C32   180.00   0.0  0
 23E  CONST_39  H41   C41  C40  C39   180.00   0.0  0
 23E  CONST_40  H42   C42  C41  C40   180.00   0.0  0
 23E  CONST_41  H39   C39  C40  C41   180.00   0.0  0
 23E  CONST_42  C22   C21  N1   C2    180.00   0.0  0
 23E  CONST_43  C5    N4   C3   C2    180.00   0.0  0
 23E  CONST_44  C7    C5   N4   C3      0.00   0.0  0
 23E  CONST_45  C11   C5   N4   C3    180.00   0.0  0
 23E  CONST_46  HN4   N4   C5   C7    180.00   0.0  0
 23E  CONST_47  O38   C21  N1   C2      0.00   0.0  0
 23E  CONST_48  O6    C3   N4   C5      0.00   0.0  0
 23E  CONST_50  HO20  O20  C14  C13   180.00   0.0  0
 23E  Var_01    C18   C19  C17  C2    -30.90  30.0  1
 23E  Var_02    C19   C18  C16  C2     15.16  30.0  1
 23E  Var_03    C17   C19  C18  C16     9.74  30.0  1
 23E  Var_04    C35   C36  C37  C31    55.62  30.0  1
 23E  Var_05    C35   C34  C33  C31   -55.14  30.0  1
 23E  Var_06    C36   C35  C34  C33    55.24  30.0  1
 23E  Var_07    C37   C36  C35  C34   -55.61  30.0  1
 23E  Var_08    C25   C22  C21  N1     21.21  30.0  2
 23E  Var_09    C13   C12  C9   C8   -179.29  30.0  1
 23E  Var_10    C14   C13  C12  C9    179.76   0.0  2
 23E  Var_11    O15   C14  C13  C12    -0.25  30.0  2

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
 23E  chir_01  C2   C17  C3   C16  negativ
 23E  chir_02  C31  C29  C37  C33  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
 23E  plan-1  C13   0.020
 23E  plan-1  C14   0.020
 23E  plan-1  O15   0.020
 23E  plan-1  O20   0.020
 23E  plan-1  HO20  0.020
 23E  plan-2  C9    0.020
 23E  plan-2  C12   0.020
 23E  plan-2  C13   0.020
 23E  plan-2  C14   0.020
 23E  plan-2  H12   0.020
 23E  plan-2  H13   0.020
 23E  plan-3  N4    0.020
 23E  plan-3  C5    0.020
 23E  plan-3  C7    0.020
 23E  plan-3  C8    0.020
 23E  plan-3  C9    0.020
 23E  plan-3  C10   0.020
 23E  plan-3  C11   0.020
 23E  plan-3  C12   0.020
 23E  plan-3  H7    0.020
 23E  plan-3  H8    0.020
 23E  plan-3  H10   0.020
 23E  plan-3  H11   0.020
 23E  plan-4  C21   0.020
 23E  plan-4  C22   0.020
 23E  plan-4  C23   0.020
 23E  plan-4  C24   0.020
 23E  plan-4  C25   0.020
 23E  plan-4  N26   0.020
 23E  plan-4  C27   0.020
 23E  plan-4  C28   0.020
 23E  plan-4  C29   0.020
 23E  plan-4  C30   0.020
 23E  plan-4  C31   0.020
 23E  plan-4  C32   0.020
 23E  plan-4  C44   0.020
 23E  plan-4  H23   0.020
 23E  plan-4  H24   0.020
 23E  plan-4  H25   0.020
 23E  plan-5  C30   0.020
 23E  plan-5  C32   0.020
 23E  plan-5  C39   0.020
 23E  plan-5  C40   0.020
 23E  plan-5  C41   0.020
 23E  plan-5  C42   0.020
 23E  plan-5  C43   0.020
 23E  plan-5  N45   0.020
 23E  plan-5  H39   0.020
 23E  plan-5  H40   0.020
 23E  plan-5  H41   0.020
 23E  plan-5  H42   0.020
 23E  plan-6  C2    0.020
 23E  plan-6  C3    0.020
 23E  plan-6  N4    0.020
 23E  plan-6  C5    0.020
 23E  plan-6  O6    0.020
 23E  plan-6  HN4   0.020
 23E  plan-7  N1    0.020
 23E  plan-7  C2    0.020
 23E  plan-7  C21   0.020
 23E  plan-7  C22   0.020
 23E  plan-7  O38   0.020
 23E  plan-7  HN1   0.020
 23E  plan-8  C43   0.020
 23E  plan-8  C44   0.020
 23E  plan-8  N45   0.020
 23E  plan-8  C46   0.020
 23E  plan-8  O47   0.020
 23E  plan-8  HN45  0.020

