# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 04:29:23 2021
#   Inital geometry file: a 201 line input string
#   Ligand name: (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(c1)C2(CC2)NC[C@@H](O)[C@@H]3Cc4cccc(OCCCCNc5cc(cc(c5)C(=O)N3)C(C)=O)c4
#
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
 E4A  E4A  (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one  ligand  85  42  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E4A
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
 E4A  C3   C  CH1   0  -0.105  31.4648   6.4074  14.6421
 E4A  C5   C  CH2   0  -0.561  32.6542   7.0518  15.3669
 E4A  C8   C  CR6   0   0.180  32.2614   8.2956  16.1094
 E4A  C11  C  CR6   0   0.400  31.7380   9.3916  18.2058
 E4A  C12  C  CR16  0  -0.391  31.4409  10.5693  17.5273
 E4A  C14  C  CR16  0  -0.228  31.5528  10.5941  16.1405
 E4A  C16  C  CR16  0  -0.326  31.9561   9.4758  15.4306
 E4A  C19  C  CH2   0  -0.201  30.8561  10.1081  20.3209
 E4A  C22  C  CH2   0  -0.471  30.3117   9.3071  21.4890
 E4A  C25  C  CH2   0  -0.438  29.4992   8.0836  21.0714
 E4A  C28  C  CH2   0  -0.300  28.2736   8.4370  20.2352
 E4A  C33  C  CR6   0   0.445  27.3317   6.7689  18.6493
 E4A  C34  C  CR16  0  -0.365  28.3089   6.9336  17.6560
 E4A  C36  C  CR6   0  -0.007  28.0978   6.4350  16.3743
 E4A  C37  C  CR16  0  -0.355  26.9415   5.7407  16.0552
 E4A  C39  C  CR6   0   0.003  25.9944   5.5079  17.0514
 E4A  C40  C  CR16  0  -0.410  26.1889   6.0206  18.3251
 E4A  C42  C  C     0   0.371  24.7682   4.7251  16.7105
 E4A  C44  C  CH3   0  -0.804  23.7566   4.4671  17.7922
 E4A  C48  C  C     0   0.501  29.0937   6.6691  15.2802
 E4A  C50  C  CH1   0   0.046  31.8372   5.0354  14.0408
 E4A  C54  C  CH2   0  -0.289  30.7738   4.5522  13.0660
 E4A  C59  C  CT    0   0.067  30.2509   2.7384  11.5442
 E4A  C60  C  CH2   0  -0.495  29.4978   1.4432  11.6567
 E4A  C63  C  CH2   0  -0.483  28.7380   2.7295  11.6052
 E4A  C66  C  CR6   0   0.210  30.9088   3.0456  10.2328
 E4A  C67  C  CR16  0  -0.404  32.1861   3.5966  10.2050
 E4A  C69  C  CR6   0   0.198  32.8376   3.8964   9.0082
 E4A  C70  C  CR16  0  -0.358  32.1899   3.6219   7.8104
 E4A  C72  C  CR16  0  -0.224  30.9171   3.0619   7.8175
 E4A  C74  C  CR16  0  -0.389  30.2789   2.7788   9.0133
 E4A  C76  C  CH1   0  -0.327  34.2217   4.5040   9.0278
 E4A  C78  C  CH3   0  -0.654  34.2258   5.8562   9.7423
 E4A  C82  C  CH3   0  -0.642  35.2350   3.5524   9.6646
 E4A  C9   C  CR16  0  -0.425  32.1487   8.2666  17.4900
 E4A  N1   N  NH1   0  -0.622  30.3449   6.2625  15.5484
 E4A  N31  N  NH1   0  -0.700  27.4537   7.2923  19.9040
 E4A  N57  N  NH1   0  -0.629  30.9936   3.1675  12.6920
 E4A  O18  O  O2    0  -0.481  31.6659   9.2401  19.5417
 E4A  O43  O  O     0  -0.393  24.6045   4.3082  15.5833
 E4A  O49  O  O     0  -0.483  28.7476   7.1653  14.2182
 E4A  O52  O  OH1   0  -0.651  33.0601   5.1027  13.3436
 E4A  H1   H  HCH1  0   0.260  31.1434   7.0728  13.8376
 E4A  H2   H  HCH2  0   0.253  33.0954   6.3329  16.0654
 E4A  H3   H  HCH2  0   0.268  33.4222   7.2832  14.6273
 E4A  H4   H  HCR6  0   0.274  31.1377  11.4643  18.0543
 E4A  H5   H  HCR6  0   0.256  31.3229  11.5114  15.6133
 E4A  H6   H  HCR6  0   0.244  32.0370   9.5212  14.3512
 E4A  H7   H  HCH2  0   0.241  31.4465  10.9590  20.6753
 E4A  H8   H  HCH2  0   0.224  30.0353  10.5145  19.7222
 E4A  H9   H  HCH2  0   0.245  31.1361   8.9957  22.1351
 E4A  H10  H  HCH2  0   0.236  29.6914   9.9810  22.0872
 E4A  H11  H  HCH2  0   0.236  29.1666   7.5586  21.9704
 E4A  H12  H  HCH2  0   0.228  30.1274   7.3794  20.5201
 E4A  H13  H  HCH2  0   0.228  28.5642   8.9428  19.3113
 E4A  H14  H  HCH2  0   0.253  27.6559   9.1521  20.7855
 E4A  H15  H  HCR6  0   0.268  29.2266   7.4679  17.8748
 E4A  H16  H  HCR6  0   0.256  26.7859   5.3668  15.0525
 E4A  H17  H  HCR6  0   0.269  25.4435   5.8697  19.0960
 E4A  H18  H  HCH3  0   0.273  22.9099   3.9145  17.3922
 E4A  H19  H  HCH3  0   0.270  24.1991   3.8875  18.6044
 E4A  H20  H  HCH3  0   0.268  23.3947   5.4004  18.2256
 E4A  H21  H  HCH1  0   0.212  31.9070   4.3188  14.8743
 E4A  H22  H  HCH2  0   0.235  30.8223   5.1751  12.1681
 E4A  H23  H  HCH2  0   0.227  29.7758   4.7102  13.4917
 E4A  H24  H  HCH2  0   0.258  29.4850   0.7974  10.7878
 E4A  H25  H  HCH2  0   0.263  29.5430   0.9104  12.5997
 E4A  H26  H  HCH2  0   0.251  28.1696   2.9681  10.7145
 E4A  H27  H  HCH2  0   0.258  28.2849   3.0834  12.5239
 E4A  H28  H  HCR6  0   0.268  32.6770   3.8013  11.1477
 E4A  H29  H  HCR6  0   0.240  32.6769   3.8443   6.8681
 E4A  H30  H  HCR6  0   0.247  30.4181   2.8467   6.8809
 E4A  H31  H  HCR6  0   0.240  29.2872   2.3430   8.9849
 E4A  H32  H  HCH1  0   0.234  34.5247   4.6717   7.9893
 E4A  H33  H  HCH3  0   0.227  33.5371   6.5581   9.2701
 E4A  H34  H  HCH3  0   0.228  33.9320   5.7513  10.7885
 E4A  H35  H  HCH3  0   0.225  35.2228   6.3000   9.7191
 E4A  H36  H  HCH3  0   0.228  35.2628   2.5935   9.1456
 E4A  H37  H  HCH3  0   0.227  36.2392   3.9787   9.6332
 E4A  H38  H  HCH3  0   0.217  34.9911   3.3597  10.7115
 E4A  H39  H  HCR6  0   0.252  32.3782   7.3564  18.0332
 E4A  H40  H  HNH1  0   0.403  30.5170   5.8088  16.4330
 E4A  H41  H  HNH1  0   0.387  26.6636   7.1455  20.5097
 E4A  H42  H  HNH1  0   0.352  30.8044   2.5643  13.4816
 E4A  H44  H  HOH1  0   0.457  33.7864   5.0086  13.9661

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
 E4A  C78  C76  single    1.529  0.020  1.529
 E4A  C76  C82  single    1.529  0.020  1.529
 E4A  C76  C69  single    1.512  0.020  1.512
 E4A  C70  C69  aromatic  1.389  0.020  1.389
 E4A  C70  C72  aromatic  1.391  0.020  1.391
 E4A  C69  C67  aromatic  1.395  0.020  1.395
 E4A  C72  C74  aromatic  1.385  0.020  1.385
 E4A  C67  C66  aromatic  1.391  0.020  1.391
 E4A  C74  C66  aromatic  1.398  0.020  1.398
 E4A  C66  C59  single    1.499  0.020  1.499
 E4A  C60  C59  single    1.502  0.020  1.502
 E4A  C60  C63  single    1.495  0.020  1.495
 E4A  C59  C63  single    1.514  0.020  1.514
 E4A  C59  N57  single    1.433  0.020  1.433
 E4A  N57  C54  single    1.451  0.020  1.451
 E4A  O52  C50  single    1.409  0.020  1.409
 E4A  C54  C50  single    1.521  0.020  1.521
 E4A  O49  C48  double    1.222  0.020  1.222
 E4A  C50  C3   single    1.544  0.020  1.544
 E4A  C3   C5   single    1.535  0.020  1.535
 E4A  C3   N1   single    1.448  0.020  1.448
 E4A  O43  C42  double    1.213  0.020  1.213
 E4A  C48  N1   single    1.343  0.020  1.343
 E4A  C48  C36  single    1.498  0.020  1.498
 E4A  C16  C14  aromatic  1.385  0.020  1.385
 E4A  C16  C8   single    1.395  0.020  1.395
 E4A  C5   C8   single    1.501  0.020  1.501
 E4A  C37  C36  single    1.386  0.020  1.386
 E4A  C37  C39  aromatic  1.394  0.020  1.394
 E4A  C14  C12  aromatic  1.392  0.020  1.392
 E4A  C42  C39  single    1.494  0.020  1.494
 E4A  C42  C44  single    1.503  0.020  1.503
 E4A  C8   C9   aromatic  1.385  0.020  1.385
 E4A  C36  C34  aromatic  1.391  0.020  1.391
 E4A  C39  C40  aromatic  1.387  0.020  1.387
 E4A  C12  C11  single    1.391  0.020  1.391
 E4A  C9   C11  aromatic  1.395  0.020  1.395
 E4A  C34  C33  aromatic  1.403  0.020  1.403
 E4A  C40  C33  single    1.404  0.020  1.404
 E4A  C11  O18  single    1.346  0.020  1.346
 E4A  C33  N31  single    1.365  0.020  1.365
 E4A  O18  C19  single    1.420  0.020  1.420
 E4A  N31  C28  single    1.446  0.020  1.446
 E4A  C19  C22  single    1.517  0.020  1.517
 E4A  C28  C25  single    1.525  0.020  1.525
 E4A  C25  C22  single    1.527  0.020  1.527
 E4A  C3   H1   single    0.970  0.020  1.090
 E4A  C5   H2   single    0.970  0.020  1.090
 E4A  C5   H3   single    0.970  0.020  1.090
 E4A  C12  H4   single    0.930  0.020  1.080
 E4A  C14  H5   single    0.930  0.020  1.080
 E4A  C16  H6   single    0.930  0.020  1.080
 E4A  C19  H7   single    0.970  0.020  1.090
 E4A  C19  H8   single    0.970  0.020  1.090
 E4A  C22  H9   single    0.970  0.020  1.090
 E4A  C22  H10  single    0.970  0.020  1.090
 E4A  C25  H11  single    0.970  0.020  1.090
 E4A  C25  H12  single    0.970  0.020  1.090
 E4A  C28  H13  single    0.970  0.020  1.090
 E4A  C28  H14  single    0.970  0.020  1.090
 E4A  C34  H15  single    0.930  0.020  1.080
 E4A  C37  H16  single    0.930  0.020  1.080
 E4A  C40  H17  single    0.930  0.020  1.080
 E4A  C44  H18  single    0.970  0.020  1.090
 E4A  C44  H19  single    0.970  0.020  1.090
 E4A  C44  H20  single    0.970  0.020  1.090
 E4A  C50  H21  single    0.970  0.020  1.090
 E4A  C54  H22  single    0.970  0.020  1.090
 E4A  C54  H23  single    0.970  0.020  1.090
 E4A  C60  H24  single    0.970  0.020  1.090
 E4A  C60  H25  single    0.970  0.020  1.090
 E4A  C63  H26  single    0.970  0.020  1.090
 E4A  C63  H27  single    0.970  0.020  1.090
 E4A  C67  H28  single    0.930  0.020  1.080
 E4A  C70  H29  single    0.930  0.020  1.080
 E4A  C72  H30  single    0.930  0.020  1.080
 E4A  C74  H31  single    0.930  0.020  1.080
 E4A  C76  H32  single    0.970  0.020  1.090
 E4A  C78  H33  single    0.970  0.020  1.090
 E4A  C78  H34  single    0.970  0.020  1.090
 E4A  C78  H35  single    0.970  0.020  1.090
 E4A  C82  H36  single    0.970  0.020  1.090
 E4A  C82  H37  single    0.970  0.020  1.090
 E4A  C82  H38  single    0.970  0.020  1.090
 E4A  C9   H39  single    0.930  0.020  1.080
 E4A  N1   H40  single    0.860  0.020  1.020
 E4A  N31  H41  single    0.890  0.020  1.040
 E4A  N57  H42  single    0.890  0.020  1.040
 E4A  O52  H44  single    0.850  0.020  0.980

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
 E4A  H1   C3   N1   107.12  3.000
 E4A  H1   C3   C50  109.00  3.000
 E4A  N1   C3   C50  109.97  3.000
 E4A  H1   C3   C5   108.67  3.000
 E4A  N1   C3   C5   110.23  3.000
 E4A  C50  C3   C5   111.73  3.000
 E4A  H3   C5   H2   106.74  3.000
 E4A  H3   C5   C8   110.12  3.000
 E4A  H2   C5   C8   109.50  3.000
 E4A  H3   C5   C3   108.33  3.000
 E4A  H2   C5   C3   109.74  3.000
 E4A  C8   C5   C3   112.26  3.000
 E4A  C9   C8   C16  119.00  3.000
 E4A  C9   C8   C5   119.80  3.000
 E4A  C16  C8   C5   121.16  3.000
 E4A  O18  C11  C9   115.73  3.000
 E4A  O18  C11  C12  124.59  3.000
 E4A  C9   C11  C12  119.68  3.000
 E4A  H4   C12  C14  119.55  3.000
 E4A  H4   C12  C11  121.50  3.000
 E4A  C14  C12  C11  118.95  3.000
 E4A  H5   C14  C16  119.77  3.000
 E4A  H5   C14  C12  118.90  3.000
 E4A  C16  C14  C12  121.33  3.000
 E4A  H6   C16  C14  119.91  3.000
 E4A  H6   C16  C8   120.26  3.000
 E4A  C14  C16  C8   119.83  3.000
 E4A  H8   C19  H7   107.04  3.000
 E4A  H8   C19  O18  110.77  3.000
 E4A  H7   C19  O18  110.19  3.000
 E4A  H8   C19  C22  110.37  3.000
 E4A  H7   C19  C22  110.77  3.000
 E4A  O18  C19  C22  107.72  3.000
 E4A  H10  C22  H9   106.26  3.000
 E4A  H10  C22  C25  109.96  3.000
 E4A  H9   C22  C25  109.56  3.000
 E4A  H10  C22  C19  107.41  3.000
 E4A  H9   C22  C19  109.57  3.000
 E4A  C25  C22  C19  113.79  3.000
 E4A  H12  C25  H11  106.28  3.000
 E4A  H12  C25  C28  109.55  3.000
 E4A  H11  C25  C28  108.53  3.000
 E4A  H12  C25  C22  110.39  3.000
 E4A  H11  C25  C22  108.78  3.000
 E4A  C28  C25  C22  113.07  3.000
 E4A  H14  C28  H13  105.85  3.000
 E4A  H14  C28  N31  108.21  3.000
 E4A  H13  C28  N31  108.88  3.000
 E4A  H14  C28  C25  109.24  3.000
 E4A  H13  C28  C25  110.92  3.000
 E4A  N31  C28  C25  113.43  3.000
 E4A  N31  C33  C40  119.30  3.000
 E4A  N31  C33  C34  122.92  3.000
 E4A  C40  C33  C34  117.77  3.000
 E4A  H15  C34  C36  119.40  3.000
 E4A  H15  C34  C33  120.29  3.000
 E4A  C36  C34  C33  120.29  3.000
 E4A  C48  C36  C37  117.70  3.000
 E4A  C37  C36  C34  121.21  3.000
 E4A  C48  C36  C34  121.06  3.000
 E4A  H16  C37  C39  120.47  3.000
 E4A  H16  C37  C36  120.44  3.000
 E4A  C39  C37  C36  119.08  3.000
 E4A  C42  C39  C40  121.22  3.000
 E4A  C40  C39  C37  119.95  3.000
 E4A  C42  C39  C37  118.82  3.000
 E4A  H17  C40  C39  120.39  3.000
 E4A  H17  C40  C33  118.04  3.000
 E4A  C39  C40  C33  121.56  3.000
 E4A  O43  C42  C44  121.25  3.000
 E4A  C44  C42  C39  118.56  3.000
 E4A  O43  C42  C39  120.19  3.000
 E4A  H20  C44  H19  107.04  3.000
 E4A  H20  C44  H18  108.82  3.000
 E4A  H19  C44  H18  108.63  3.000
 E4A  H20  C44  C42  111.24  3.000
 E4A  H19  C44  C42  110.72  3.000
 E4A  H18  C44  C42  110.28  3.000
 E4A  O49  C48  N1   124.08  3.000
 E4A  N1   C48  C36  115.24  3.000
 E4A  O49  C48  C36  120.65  3.000
 E4A  H21  C50  O52  110.51  3.000
 E4A  H21  C50  C54  108.82  3.000
 E4A  O52  C50  C54  107.74  3.000
 E4A  H21  C50  C3   107.39  3.000
 E4A  C54  C50  C3   111.30  3.000
 E4A  O52  C50  C3   111.08  3.000
 E4A  H23  C54  H22  106.08  3.000
 E4A  H23  C54  N57  112.05  3.000
 E4A  H22  C54  N57  108.97  3.000
 E4A  H23  C54  C50  109.98  3.000
 E4A  H22  C54  C50  108.30  3.000
 E4A  N57  C54  C50  111.25  3.000
 E4A  N57  C59  C66  114.33  3.000
 E4A  N57  C59  C63  119.17  3.000
 E4A  C66  C59  C63  118.36  3.000
 E4A  N57  C59  C60  117.25  3.000
 E4A  C63  C59  C60   59.41  3.000
 E4A  C66  C59  C60  117.53  3.000
 E4A  H25  C60  H24  113.92  3.000
 E4A  H25  C60  C63  118.30  3.000
 E4A  H24  C60  C63  118.66  3.000
 E4A  H25  C60  C59  117.90  3.000
 E4A  H24  C60  C59  117.39  3.000
 E4A  C63  C60  C59   60.68  3.000
 E4A  H27  C63  H26  113.94  3.000
 E4A  H27  C63  C60  117.66  3.000
 E4A  H26  C63  C60  118.98  3.000
 E4A  H27  C63  C59  116.74  3.000
 E4A  H26  C63  C59  119.33  3.000
 E4A  C60  C63  C59   59.91  3.000
 E4A  C74  C66  C67  118.14  3.000
 E4A  C74  C66  C59  121.75  3.000
 E4A  C67  C66  C59  120.11  3.000
 E4A  H28  C67  C69  119.65  3.000
 E4A  H28  C67  C66  118.28  3.000
 E4A  C69  C67  C66  122.07  3.000
 E4A  C76  C69  C70  121.17  3.000
 E4A  C70  C69  C67  118.65  3.000
 E4A  C76  C69  C67  120.18  3.000
 E4A  H29  C70  C72  119.89  3.000
 E4A  H29  C70  C69  119.98  3.000
 E4A  C72  C70  C69  120.13  3.000
 E4A  H30  C72  C74  119.60  3.000
 E4A  H30  C72  C70  119.83  3.000
 E4A  C74  C72  C70  120.57  3.000
 E4A  H31  C74  C72  118.77  3.000
 E4A  H31  C74  C66  120.79  3.000
 E4A  C72  C74  C66  120.44  3.000
 E4A  H32  C76  C82  107.87  3.000
 E4A  H32  C76  C78  107.88  3.000
 E4A  C82  C76  C78  110.72  3.000
 E4A  H32  C76  C69  107.62  3.000
 E4A  C82  C76  C69  111.23  3.000
 E4A  C78  C76  C69  111.34  3.000
 E4A  H35  C78  H34  107.78  3.000
 E4A  H35  C78  H33  107.81  3.000
 E4A  H34  C78  H33  107.86  3.000
 E4A  H35  C78  C76  110.61  3.000
 E4A  H34  C78  C76  111.23  3.000
 E4A  H33  C78  C76  111.40  3.000
 E4A  H38  C82  H37  107.58  3.000
 E4A  H38  C82  H36  107.86  3.000
 E4A  H37  C82  H36  107.83  3.000
 E4A  H38  C82  C76  111.17  3.000
 E4A  H37  C82  C76  110.78  3.000
 E4A  H36  C82  C76  111.46  3.000
 E4A  H39  C9   C11  118.82  3.000
 E4A  H39  C9   C8   119.97  3.000
 E4A  C11  C9   C8   121.21  3.000
 E4A  H40  N1   C48  118.05  3.000
 E4A  H40  N1   C3   117.51  3.000
 E4A  C48  N1   C3   124.43  3.000
 E4A  H41  N31  C33  115.29  3.000
 E4A  H41  N31  C28  115.01  3.000
 E4A  C33  N31  C28  124.37  3.000
 E4A  H42  N57  C59  110.48  3.000
 E4A  H42  N57  C54  109.85  3.000
 E4A  C59  N57  C54  114.44  3.000
 E4A  C19  O18  C11  120.41  3.000
 E4A  H44  O52  C50  109.30  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
 E4A  CONST_01  C12  C14  C16  C8      0.00   0.0  0
 E4A  CONST_02  C12  C11  C9   C8      0.00   0.0  0
 E4A  CONST_03  C16  C14  C12  C11     0.00   0.0  0
 E4A  CONST_04  C16  C8   C9   C11     0.00   0.0  0
 E4A  CONST_05  C9   C8   C16  C14     0.00   0.0  0
 E4A  CONST_06  C9   C11  C12  C14     0.00   0.0  0
 E4A  CONST_07  C37  C36  C34  C33     0.00   0.0  0
 E4A  CONST_08  C37  C39  C40  C33     0.00   0.0  0
 E4A  CONST_09  C39  C37  C36  C34     0.00   0.0  0
 E4A  CONST_10  C39  C40  C33  C34     0.00   0.0  0
 E4A  CONST_11  C40  C39  C37  C36     0.00   0.0  0
 E4A  CONST_12  C40  C33  C34  C36     0.00   0.0  0
 E4A  CONST_13  C70  C69  C67  C66     0.00   0.0  0
 E4A  CONST_14  C70  C72  C74  C66     0.00   0.0  0
 E4A  CONST_15  C72  C70  C69  C67     0.00   0.0  0
 E4A  CONST_16  C72  C74  C66  C67     0.00   0.0  0
 E4A  CONST_17  C74  C72  C70  C69     0.00   0.0  0
 E4A  CONST_18  C74  C66  C67  C69     0.00   0.0  0
 E4A  CONST_19  C69  C67  C66  C59   180.00   0.0  0
 E4A  CONST_20  C72  C74  C66  C59   180.00   0.0  0
 E4A  CONST_21  C36  C48  N1   C3    180.00   0.0  0
 E4A  CONST_24  C42  C39  C40  C33   180.00   0.0  0
 E4A  CONST_25  C42  C39  C37  C36   180.00   0.0  0
 E4A  CONST_26  C76  C69  C67  C66   180.00   0.0  0
 E4A  CONST_27  C76  C69  C70  C72   180.00   0.0  0
 E4A  CONST_28  O49  C48  N1   C3      0.00   0.0  0
 E4A  CONST_29  H6   C16  C8   C5      0.00   0.0  0
 E4A  CONST_30  H39  C9   C8   C5      0.00   0.0  0
 E4A  CONST_31  H5   C14  C16  C8    180.00   0.0  0
 E4A  CONST_32  H4   C12  C14  C16   180.00   0.0  0
 E4A  CONST_33  H16  C37  C36  C34   180.00   0.0  0
 E4A  CONST_34  H17  C40  C33  C34   180.00   0.0  0
 E4A  CONST_35  H15  C34  C36  C37   180.00   0.0  0
 E4A  CONST_36  H28  C67  C66  C59     0.00   0.0  0
 E4A  CONST_37  H31  C74  C66  C59     0.00   0.0  0
 E4A  CONST_38  H30  C72  C74  C66   180.00   0.0  0
 E4A  CONST_39  H29  C70  C69  C67   180.00   0.0  0
 E4A  CONST_40  H40  N1   C48  C36     0.00   0.0  0
 E4A  CONST_41  H41  N31  C33  C34   180.00   0.0  0
 E4A  Var_01    C16  C8   C5   C3    -72.35  30.0  1
 E4A  Var_02    C22  C19  O18  C11   146.92  30.0  1
 E4A  Var_03    C9   C11  O18  C19  -158.43  30.0  1
 E4A  Var_04    C28  C25  C22  C19   -60.53  30.0  1
 E4A  Var_05    N31  C28  C25  C22  -176.44  30.0  1
 E4A  Var_06    C33  N31  C28  C25  -110.28  30.0  1
 E4A  Var_07    O18  C19  C22  C25   -58.21  30.0  1
 E4A  Var_08    N1   C48  C36  C34    55.68  30.0  1
 E4A  Var_09    C67  C66  C59  C60  -138.12  30.0  3
 E4A  Var_10    C66  C59  C63  C60   106.92  30.0  1
 E4A  Var_11    H26  C63  C60  C59   109.04  30.0  1
 E4A  Var_12    O43  C42  C39  C37    -0.32  30.0  2
 E4A  Var_13    C78  C76  C69  C67   -60.83  30.0  2
 E4A  Var_14    C59  N57  C54  C50  -165.30  30.0  1
 E4A  Var_15    H18  C44  C42  C39   178.35  30.0  3
 E4A  Var_16    H33  C78  C76  C69   -58.13  30.0  3
 E4A  Var_17    H36  C82  C76  C69    57.31  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
 E4A  chir_01  C3   C50  C5   N1   positiv
 E4A  chir_02  C50  O52  C3   C54  negativ
 E4A  chir_03  C59  C60  C63  N57  both

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
 E4A  plan-1  C5   0.020
 E4A  plan-1  C8   0.020
 E4A  plan-1  C11  0.020
 E4A  plan-1  C12  0.020
 E4A  plan-1  C14  0.020
 E4A  plan-1  C16  0.020
 E4A  plan-1  C9   0.020
 E4A  plan-1  O18  0.020
 E4A  plan-1  H4   0.020
 E4A  plan-1  H5   0.020
 E4A  plan-1  H6   0.020
 E4A  plan-1  H39  0.020
 E4A  plan-2  C33  0.020
 E4A  plan-2  C34  0.020
 E4A  plan-2  C36  0.020
 E4A  plan-2  C37  0.020
 E4A  plan-2  C39  0.020
 E4A  plan-2  C40  0.020
 E4A  plan-2  C42  0.020
 E4A  plan-2  C48  0.020
 E4A  plan-2  N31  0.020
 E4A  plan-2  H15  0.020
 E4A  plan-2  H16  0.020
 E4A  plan-2  H17  0.020
 E4A  plan-3  C59  0.020
 E4A  plan-3  C66  0.020
 E4A  plan-3  C67  0.020
 E4A  plan-3  C69  0.020
 E4A  plan-3  C70  0.020
 E4A  plan-3  C72  0.020
 E4A  plan-3  C74  0.020
 E4A  plan-3  C76  0.020
 E4A  plan-3  H28  0.020
 E4A  plan-3  H29  0.020
 E4A  plan-3  H30  0.020
 E4A  plan-3  H31  0.020
 E4A  plan-4  C28  0.020
 E4A  plan-4  C33  0.020
 E4A  plan-4  N31  0.020
 E4A  plan-4  H41  0.020
 E4A  plan-5  C39  0.020
 E4A  plan-5  C42  0.020
 E4A  plan-5  C44  0.020
 E4A  plan-5  O43  0.020
 E4A  plan-6  C3   0.020
 E4A  plan-6  C36  0.020
 E4A  plan-6  C48  0.020
 E4A  plan-6  N1   0.020
 E4A  plan-6  O49  0.020
 E4A  plan-6  H40  0.020

