# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 01:44:08 2021
#   Inital geometry file: a 199 line input string
#   Ligand name: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[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(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(OCC(C)=O)cc(c4)C(=O)N2)c3)c1
#
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
 E4G  E4G  (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one  ligand  84  42  .  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_E4G
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
 E4G  C3   C  CH1   0  -0.109  31.2049   6.4278  14.7319
 E4G  C5   C  CH2   0  -0.559  32.3215   7.1676  15.4833
 E4G  C8   C  CR6   0   0.172  31.8412   8.4373  16.1314
 E4G  C11  C  CR6   0   0.408  31.4392   9.7138  18.1541
 E4G  C12  C  CR16  0  -0.364  30.9266  10.7557  17.3796
 E4G  C14  C  CR16  0  -0.225  30.8797  10.6328  16.0016
 E4G  C16  C  CR16  0  -0.330  31.3382   9.4850  15.3694
 E4G  C19  C  CH2   0  -0.202  31.9526   8.9792  20.4148
 E4G  C22  C  CH2   0  -0.464  30.8488   8.3955  21.2753
 E4G  C25  C  CH2   0  -0.484  29.7072   7.7030  20.5267
 E4G  C28  C  CH2   0  -0.200  28.6234   8.6765  20.0771
 E4G  C32  C  CR6   0   0.431  27.2014   7.4827  18.5505
 E4G  C33  C  CR16  0  -0.440  28.1629   7.4078  17.5490
 E4G  C35  C  CR6   0   0.002  27.8075   6.8548  16.3186
 E4G  C36  C  CR16  0  -0.414  26.5298   6.3878  16.0760
 E4G  C38  C  CR6   0   0.437  25.5837   6.4348  17.1008
 E4G  C39  C  CR16  0  -0.475  25.9143   6.9839  18.3301
 E4G  C42  C  CH2   0  -0.327  23.3463   5.9549  17.7478
 E4G  C45  C  C     0   0.354  23.5001   4.8639  18.7897
 E4G  C47  C  CH3   0  -0.777  22.4693   4.8892  19.8781
 E4G  C51  C  C     0   0.517  28.8079   6.8061  15.2072
 E4G  C53  C  CH1   0   0.048  31.6384   5.0074  14.3172
 E4G  C57  C  CH2   0  -0.284  30.6595   4.4003  13.3247
 E4G  C62  C  CH2   0  -0.330  30.2006   2.4130  12.0141
 E4G  C65  C  CR6   0   0.090  30.8243   2.7647  10.6824
 E4G  C66  C  CR16  0  -0.363  32.1254   3.2422  10.5933
 E4G  C68  C  CR6   0   0.192  32.7082   3.5540   9.3647
 E4G  C69  C  CR16  0  -0.354  31.9630   3.3596   8.2071
 E4G  C71  C  CR16  0  -0.228  30.6609   2.8761   8.2797
 E4G  C73  C  CR16  0  -0.325  30.0910   2.5886   9.5094
 E4G  C75  C  CH1   0  -0.327  34.1147   4.1044   9.3054
 E4G  C77  C  CH3   0  -0.651  34.2099   5.4463  10.0331
 E4G  C81  C  CH3   0  -0.642  35.1288   3.1077   9.8666
 E4G  C9   C  CR16  0  -0.460  31.8811   8.5528  17.5202
 E4G  N1   N  NH1   0  -0.631  30.0249   6.3645  15.5670
 E4G  N60  N  NH1   0  -0.606  30.9056   2.9839  13.1397
 E4G  O18  O  O2    0  -0.494  31.4577   9.9351  19.4851
 E4G  O31  O  O2    0  -0.483  27.3978   8.0258  19.7626
 E4G  O41  O  O2    0  -0.469  24.3642   5.9510  16.7871
 E4G  O46  O  O     0  -0.380  24.3909   4.0530  18.7254
 E4G  O52  O  O     0  -0.483  28.5076   7.1374  14.0699
 E4G  O55  O  OH1   0  -0.653  32.9113   5.0131  13.7134
 E4G  H1   H  HCH1  0   0.259  30.9370   6.9956  13.8383
 E4G  H2   H  HCH2  0   0.254  32.7448   6.5109  16.2506
 E4G  H3   H  HCH2  0   0.272  33.1276   7.3904  14.7815
 E4G  H4   H  HCR6  0   0.260  30.5714  11.6566  17.8639
 E4G  H5   H  HCR6  0   0.255  30.4838  11.4512  15.4136
 E4G  H6   H  HCR6  0   0.246  31.3022   9.4105  14.2896
 E4G  H7   H  HCH2  0   0.234  32.5069   8.1801  19.9231
 E4G  H8   H  HCH2  0   0.252  32.6657   9.5062  21.0522
 E4G  H9   H  HCH2  0   0.251  31.3345   7.6743  21.9370
 E4G  H10  H  HCH2  0   0.235  30.4386   9.1708  21.9288
 E4G  H11  H  HCH2  0   0.253  29.2383   6.9837  21.2018
 E4G  H12  H  HCH2  0   0.233  30.0998   7.1254  19.6851
 E4G  H13  H  HCH2  0   0.230  28.9407   9.3073  19.2436
 E4G  H14  H  HCH2  0   0.256  28.3776   9.3426  20.9057
 E4G  H15  H  HCR6  0   0.280  29.1646   7.7943  17.6880
 E4G  H16  H  HCR6  0   0.266  26.2610   5.9737  15.1129
 E4G  H17  H  HCR6  0   0.280  25.2039   7.0574  19.1429
 E4G  H18  H  HCH2  0   0.264  23.2266   6.9297  18.2365
 E4G  H19  H  HCH2  0   0.313  22.4114   5.7745  17.2097
 E4G  H20  H  HCH3  0   0.271  22.4894   3.9714  20.4610
 E4G  H21  H  HCH3  0   0.276  22.6689   5.7313  20.5452
 E4G  H22  H  HCH3  0   0.267  21.4689   5.0408  19.4710
 E4G  H23  H  HCH1  0   0.207  31.6460   4.3914  15.2311
 E4G  H24  H  HCH2  0   0.233  30.7935   4.9086  12.3652
 E4G  H25  H  HCH2  0   0.226  29.6291   4.6057  13.6427
 E4G  H26  H  HCH2  0   0.209  29.1344   2.6898  11.9842
 E4G  H27  H  HCH2  0   0.254  30.2200   1.3253  12.1283
 E4G  H28  H  HCR6  0   0.254  32.6796   3.3952  11.5119
 E4G  H29  H  HCR6  0   0.241  32.3972   3.5934   7.2419
 E4G  H30  H  HCR6  0   0.246  30.0878   2.7323   7.3722
 E4G  H31  H  HCR6  0   0.240  29.0700   2.2266   9.5609
 E4G  H32  H  HCH1  0   0.235  34.3598   4.2749   8.2524
 E4G  H33  H  HCH3  0   0.227  33.5310   6.1819   9.5993
 E4G  H34  H  HCH3  0   0.226  33.9562   5.3417  11.0898
 E4G  H35  H  HCH3  0   0.225  35.2228   5.8480   9.9692
 E4G  H36  H  HCH3  0   0.228  35.0808   2.1525   9.3420
 E4G  H37  H  HCH3  0   0.227  36.1450   3.4929   9.7665
 E4G  H38  H  HCH3  0   0.217  34.9517   2.9164  10.9270
 E4G  H39  H  HCR6  0   0.271  32.2764   7.7168  18.0816
 E4G  H40  H  HNH1  0   0.401  30.1526   6.0583  16.5196
 E4G  H41  H  HNH1  0   0.352  30.6409   2.4861  13.9797
 E4G  H43  H  HOH1  0   0.456  33.5829   5.1080  14.3951

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
 E4G  C75  C77  single    1.529  0.020  1.529
 E4G  C75  C81  single    1.529  0.020  1.529
 E4G  C75  C68  single    1.511  0.020  1.511
 E4G  C69  C68  aromatic  1.390  0.020  1.390
 E4G  C69  C71  aromatic  1.391  0.020  1.391
 E4G  C68  C66  aromatic  1.395  0.020  1.395
 E4G  C71  C73  aromatic  1.386  0.020  1.386
 E4G  C66  C65  aromatic  1.389  0.020  1.389
 E4G  C73  C65  aromatic  1.394  0.020  1.394
 E4G  C65  C62  single    1.512  0.020  1.512
 E4G  C62  N60  single    1.446  0.020  1.446
 E4G  C57  N60  single    1.449  0.020  1.449
 E4G  C57  C53  single    1.520  0.020  1.520
 E4G  O55  C53  single    1.409  0.020  1.409
 E4G  O52  C51  double    1.222  0.020  1.222
 E4G  C53  C3   single    1.542  0.020  1.542
 E4G  C3   C5   single    1.536  0.020  1.536
 E4G  C3   N1   single    1.447  0.020  1.447
 E4G  C16  C14  aromatic  1.388  0.020  1.388
 E4G  C16  C8   single    1.390  0.020  1.390
 E4G  C51  N1   single    1.344  0.020  1.344
 E4G  C51  C35  single    1.496  0.020  1.496
 E4G  C5   C8   single    1.504  0.020  1.504
 E4G  C14  C12  aromatic  1.384  0.020  1.384
 E4G  C36  C35  single    1.382  0.020  1.382
 E4G  C36  C38  aromatic  1.395  0.020  1.395
 E4G  C8   C9   aromatic  1.394  0.020  1.394
 E4G  O41  C38  single    1.349  0.020  1.349
 E4G  O41  C42  single    1.400  0.020  1.400
 E4G  C35  C33  aromatic  1.395  0.020  1.395
 E4G  C38  C39  aromatic  1.386  0.020  1.386
 E4G  C12  C11  single    1.396  0.020  1.396
 E4G  C9   C11  aromatic  1.395  0.020  1.395
 E4G  C42  C45  single    1.516  0.020  1.516
 E4G  C11  O18  single    1.349  0.020  1.349
 E4G  C33  C32  aromatic  1.390  0.020  1.390
 E4G  O46  C45  double    1.206  0.020  1.206
 E4G  C39  C32  single    1.398  0.020  1.398
 E4G  C45  C47  single    1.499  0.020  1.499
 E4G  C32  O31  single    1.343  0.020  1.343
 E4G  O18  C19  single    1.422  0.020  1.422
 E4G  O31  C28  single    1.423  0.020  1.423
 E4G  C19  C22  single    1.516  0.020  1.516
 E4G  C28  C25  single    1.525  0.020  1.525
 E4G  C25  C22  single    1.531  0.020  1.531
 E4G  C3   H1   single    0.970  0.020  1.090
 E4G  C5   H2   single    0.970  0.020  1.090
 E4G  C5   H3   single    0.970  0.020  1.090
 E4G  C12  H4   single    0.930  0.020  1.080
 E4G  C14  H5   single    0.930  0.020  1.080
 E4G  C16  H6   single    0.930  0.020  1.080
 E4G  C19  H7   single    0.970  0.020  1.090
 E4G  C19  H8   single    0.970  0.020  1.090
 E4G  C22  H9   single    0.970  0.020  1.090
 E4G  C22  H10  single    0.970  0.020  1.090
 E4G  C25  H11  single    0.970  0.020  1.090
 E4G  C25  H12  single    0.970  0.020  1.090
 E4G  C28  H13  single    0.970  0.020  1.090
 E4G  C28  H14  single    0.970  0.020  1.090
 E4G  C33  H15  single    0.930  0.020  1.080
 E4G  C36  H16  single    0.930  0.020  1.080
 E4G  C39  H17  single    0.930  0.020  1.080
 E4G  C42  H18  single    0.970  0.020  1.090
 E4G  C42  H19  single    0.970  0.020  1.090
 E4G  C47  H20  single    0.970  0.020  1.090
 E4G  C47  H21  single    0.970  0.020  1.090
 E4G  C47  H22  single    0.970  0.020  1.090
 E4G  C53  H23  single    0.970  0.020  1.090
 E4G  C57  H24  single    0.970  0.020  1.090
 E4G  C57  H25  single    0.970  0.020  1.090
 E4G  C62  H26  single    0.970  0.020  1.090
 E4G  C62  H27  single    0.970  0.020  1.090
 E4G  C66  H28  single    0.930  0.020  1.080
 E4G  C69  H29  single    0.930  0.020  1.080
 E4G  C71  H30  single    0.930  0.020  1.080
 E4G  C73  H31  single    0.930  0.020  1.080
 E4G  C75  H32  single    0.970  0.020  1.090
 E4G  C77  H33  single    0.970  0.020  1.090
 E4G  C77  H34  single    0.970  0.020  1.090
 E4G  C77  H35  single    0.970  0.020  1.090
 E4G  C81  H36  single    0.970  0.020  1.090
 E4G  C81  H37  single    0.970  0.020  1.090
 E4G  C81  H38  single    0.970  0.020  1.090
 E4G  C9   H39  single    0.930  0.020  1.080
 E4G  N1   H40  single    0.860  0.020  1.020
 E4G  N60  H41  single    0.890  0.020  1.040
 E4G  O55  H43  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
 E4G  H1   C3   N1   107.15  3.000
 E4G  H1   C3   C53  109.14  3.000
 E4G  N1   C3   C53  110.13  3.000
 E4G  H1   C3   C5   109.16  3.000
 E4G  N1   C3   C5   109.36  3.000
 E4G  C53  C3   C5   111.77  3.000
 E4G  H3   C5   H2   106.70  3.000
 E4G  H3   C5   C8   109.90  3.000
 E4G  H2   C5   C8   109.13  3.000
 E4G  H3   C5   C3   108.70  3.000
 E4G  H2   C5   C3   109.57  3.000
 E4G  C8   C5   C3   112.66  3.000
 E4G  C9   C8   C16  119.61  3.000
 E4G  C9   C8   C5   119.34  3.000
 E4G  C16  C8   C5   121.04  3.000
 E4G  O18  C11  C9   125.49  3.000
 E4G  O18  C11  C12  115.46  3.000
 E4G  C9   C11  C12  119.05  3.000
 E4G  H4   C12  C14  120.53  3.000
 E4G  H4   C12  C11  119.56  3.000
 E4G  C14  C12  C11  119.91  3.000
 E4G  H5   C14  C16  119.90  3.000
 E4G  H5   C14  C12  119.07  3.000
 E4G  C16  C14  C12  121.03  3.000
 E4G  H6   C16  C14  119.99  3.000
 E4G  H6   C16  C8   120.46  3.000
 E4G  C14  C16  C8   119.55  3.000
 E4G  H8   C19  H7   106.57  3.000
 E4G  H8   C19  O18  106.52  3.000
 E4G  H7   C19  O18  112.02  3.000
 E4G  H8   C19  C22  109.26  3.000
 E4G  H7   C19  C22  110.12  3.000
 E4G  O18  C19  C22  112.11  3.000
 E4G  H10  C22  H9   105.83  3.000
 E4G  H10  C22  C25  109.46  3.000
 E4G  H9   C22  C25  109.22  3.000
 E4G  H10  C22  C19  109.83  3.000
 E4G  H9   C22  C19  105.91  3.000
 E4G  C25  C22  C19  116.07  3.000
 E4G  H12  C25  H11  106.37  3.000
 E4G  H12  C25  C28  111.44  3.000
 E4G  H11  C25  C28  107.31  3.000
 E4G  H12  C25  C22  110.33  3.000
 E4G  H11  C25  C22  108.41  3.000
 E4G  C28  C25  C22  112.67  3.000
 E4G  H14  C28  H13  107.00  3.000
 E4G  H14  C28  O31  104.65  3.000
 E4G  H13  C28  O31  110.22  3.000
 E4G  H14  C28  C25  109.02  3.000
 E4G  H13  C28  C25  112.78  3.000
 E4G  O31  C28  C25  112.67  3.000
 E4G  O31  C32  C39  114.92  3.000
 E4G  O31  C32  C33  124.82  3.000
 E4G  C39  C32  C33  120.26  3.000
 E4G  H15  C33  C35  119.37  3.000
 E4G  H15  C33  C32  121.88  3.000
 E4G  C35  C33  C32  118.72  3.000
 E4G  C51  C35  C36  118.48  3.000
 E4G  C36  C35  C33  121.62  3.000
 E4G  C51  C35  C33  119.85  3.000
 E4G  H16  C36  C38  119.87  3.000
 E4G  H16  C36  C35  121.00  3.000
 E4G  C38  C36  C35  119.12  3.000
 E4G  O41  C38  C39  124.32  3.000
 E4G  C39  C38  C36  120.19  3.000
 E4G  O41  C38  C36  115.47  3.000
 E4G  H17  C39  C38  122.44  3.000
 E4G  H17  C39  C32  117.51  3.000
 E4G  C38  C39  C32  120.04  3.000
 E4G  H19  C42  H18  105.81  3.000
 E4G  H19  C42  O41  106.47  3.000
 E4G  H18  C42  O41  112.80  3.000
 E4G  H19  C42  C45  107.82  3.000
 E4G  H18  C42  C45  110.14  3.000
 E4G  O41  C42  C45  113.31  3.000
 E4G  O46  C45  C47  123.90  3.000
 E4G  C47  C45  C42  114.64  3.000
 E4G  O46  C45  C42  121.46  3.000
 E4G  H22  C47  H21  106.75  3.000
 E4G  H22  C47  H20  109.53  3.000
 E4G  H21  C47  H20  108.65  3.000
 E4G  H22  C47  C45  111.23  3.000
 E4G  H21  C47  C45  109.31  3.000
 E4G  H20  C47  C45  111.24  3.000
 E4G  O52  C51  N1   124.11  3.000
 E4G  N1   C51  C35  114.67  3.000
 E4G  O52  C51  C35  121.21  3.000
 E4G  H23  C53  O55  110.57  3.000
 E4G  H23  C53  C57  108.82  3.000
 E4G  O55  C53  C57  107.67  3.000
 E4G  H23  C53  C3   107.09  3.000
 E4G  O55  C53  C3   111.44  3.000
 E4G  C57  C53  C3   111.25  3.000
 E4G  H25  C57  H24  106.38  3.000
 E4G  H25  C57  N60  112.28  3.000
 E4G  H24  C57  N60  108.75  3.000
 E4G  H25  C57  C53  109.91  3.000
 E4G  H24  C57  C53  107.95  3.000
 E4G  N60  C57  C53  111.36  3.000
 E4G  H27  C62  H26  105.65  3.000
 E4G  H27  C62  N60  107.62  3.000
 E4G  H26  C62  N60  113.19  3.000
 E4G  H27  C62  C65  108.42  3.000
 E4G  H26  C62  C65  108.47  3.000
 E4G  N60  C62  C65  113.12  3.000
 E4G  C73  C65  C66  118.83  3.000
 E4G  C73  C65  C62  119.64  3.000
 E4G  C66  C65  C62  121.53  3.000
 E4G  H28  C66  C68  120.08  3.000
 E4G  H28  C66  C65  118.25  3.000
 E4G  C68  C66  C65  121.65  3.000
 E4G  C75  C68  C69  121.14  3.000
 E4G  C69  C68  C66  118.55  3.000
 E4G  C75  C68  C66  120.31  3.000
 E4G  H29  C69  C71  119.77  3.000
 E4G  H29  C69  C68  119.77  3.000
 E4G  C71  C69  C68  120.46  3.000
 E4G  H30  C71  C73  119.91  3.000
 E4G  H30  C71  C69  119.86  3.000
 E4G  C73  C71  C69  120.23  3.000
 E4G  H31  C73  C71  119.91  3.000
 E4G  H31  C73  C65  119.82  3.000
 E4G  C71  C73  C65  120.27  3.000
 E4G  H32  C75  C81  107.83  3.000
 E4G  H32  C75  C77  107.88  3.000
 E4G  C81  C75  C77  110.86  3.000
 E4G  H32  C75  C68  107.63  3.000
 E4G  C81  C75  C68  111.44  3.000
 E4G  C77  C75  C68  111.02  3.000
 E4G  H35  C77  H34  107.91  3.000
 E4G  H35  C77  H33  107.83  3.000
 E4G  H34  C77  H33  107.75  3.000
 E4G  H35  C77  C75  110.66  3.000
 E4G  H34  C77  C75  111.22  3.000
 E4G  H33  C77  C75  111.33  3.000
 E4G  H38  C81  H37  107.57  3.000
 E4G  H38  C81  H36  107.85  3.000
 E4G  H37  C81  H36  107.81  3.000
 E4G  H38  C81  C75  111.29  3.000
 E4G  H37  C81  C75  110.73  3.000
 E4G  H36  C81  C75  111.42  3.000
 E4G  H39  C9   C11  121.55  3.000
 E4G  H39  C9   C8   117.61  3.000
 E4G  C11  C9   C8   120.84  3.000
 E4G  H40  N1   C51  117.86  3.000
 E4G  H40  N1   C3   117.07  3.000
 E4G  C51  N1   C3   124.72  3.000
 E4G  H41  N60  C62  108.94  3.000
 E4G  H41  N60  C57  109.30  3.000
 E4G  C62  N60  C57  113.73  3.000
 E4G  C19  O18  C11  122.63  3.000
 E4G  C32  O31  C28  120.70  3.000
 E4G  C42  O41  C38  119.79  3.000
 E4G  H43  O55  C53  109.12  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
 E4G  CONST_01  C12  C14  C16  C8      0.00   0.0  0
 E4G  CONST_02  C12  C11  C9   C8      0.00   0.0  0
 E4G  CONST_03  C16  C14  C12  C11     0.00   0.0  0
 E4G  CONST_04  C16  C8   C9   C11     0.00   0.0  0
 E4G  CONST_05  C9   C8   C16  C14     0.00   0.0  0
 E4G  CONST_06  C9   C11  C12  C14     0.00   0.0  0
 E4G  CONST_07  C36  C35  C33  C32     0.00   0.0  0
 E4G  CONST_08  C36  C38  C39  C32     0.00   0.0  0
 E4G  CONST_09  C38  C36  C35  C33     0.00   0.0  0
 E4G  CONST_10  C38  C39  C32  C33     0.00   0.0  0
 E4G  CONST_11  C39  C38  C36  C35     0.00   0.0  0
 E4G  CONST_12  C39  C32  C33  C35     0.00   0.0  0
 E4G  CONST_13  C69  C68  C66  C65     0.00   0.0  0
 E4G  CONST_14  C69  C71  C73  C65     0.00   0.0  0
 E4G  CONST_15  C71  C69  C68  C66     0.00   0.0  0
 E4G  CONST_16  C71  C73  C65  C66     0.00   0.0  0
 E4G  CONST_17  C73  C71  C69  C68     0.00   0.0  0
 E4G  CONST_18  C73  C65  C66  C68     0.00   0.0  0
 E4G  CONST_19  C35  C51  N1   C3    180.00   0.0  0
 E4G  CONST_20  O41  C38  C39  C32   180.00   0.0  0
 E4G  CONST_21  O41  C38  C36  C35   180.00   0.0  0
 E4G  CONST_22  C68  C66  C65  C62   180.00   0.0  0
 E4G  CONST_23  C71  C73  C65  C62   180.00   0.0  0
 E4G  CONST_24  C75  C68  C66  C65   180.00   0.0  0
 E4G  CONST_25  C75  C68  C69  C71   180.00   0.0  0
 E4G  CONST_26  O52  C51  N1   C3      0.00   0.0  0
 E4G  CONST_27  H6   C16  C8   C5      0.00   0.0  0
 E4G  CONST_28  H39  C9   C8   C5      0.00   0.0  0
 E4G  CONST_29  H5   C14  C16  C8    180.00   0.0  0
 E4G  CONST_30  H4   C12  C14  C16   180.00   0.0  0
 E4G  CONST_31  H16  C36  C35  C33   180.00   0.0  0
 E4G  CONST_32  H17  C39  C32  C33   180.00   0.0  0
 E4G  CONST_33  H15  C33  C35  C36   180.00   0.0  0
 E4G  CONST_34  H30  C71  C73  C65   180.00   0.0  0
 E4G  CONST_35  H29  C69  C68  C66   180.00   0.0  0
 E4G  CONST_36  H31  C73  C65  C66   180.00   0.0  0
 E4G  CONST_37  H28  C66  C68  C69   180.00   0.0  0
 E4G  CONST_38  H40  N1   C51  C35     0.00   0.0  0
 E4G  Var_01    C16  C8   C5   C3    -62.35  30.0  1
 E4G  Var_02    C22  C19  O18  C11  -111.32  30.0  1
 E4G  Var_03    C9   C11  O18  C19     0.35  30.0  1
 E4G  Var_04    C28  C25  C22  C19   -85.50  30.0  1
 E4G  Var_05    O31  C28  C25  C22  -161.79  30.0  1
 E4G  Var_06    O18  C19  C22  C25    58.04  30.0  1
 E4G  Var_07    C33  C32  O31  C28     4.96  30.0  1
 E4G  Var_08    N1   C51  C35  C33    46.31  30.0  1
 E4G  Var_09    C77  C75  C68  C66   -62.03  30.0  2
 E4G  Var_10    N60  C62  C65  C66    17.38  30.0  2
 E4G  Var_11    C45  C42  O41  C38   -76.20  30.0  3
 E4G  Var_12    C65  C62  N60  C57    76.05  30.0  2
 E4G  Var_13    H33  C77  C75  C68   -58.95  30.0  3
 E4G  Var_14    H36  C81  C75  C68    56.80  30.0  3
 E4G  Var_15    O41  C42  C45  C47   176.68  30.0  1
 E4G  Var_16    C62  N60  C57  C53  -167.80  30.0  3
 E4G  Var_17    H20  C47  C45  C42   167.27  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
 E4G  chir_01  C3   C53  C5  N1   positiv
 E4G  chir_02  C53  O55  C3  C57  negativ

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
 E4G  plan-1  C5   0.020
 E4G  plan-1  C8   0.020
 E4G  plan-1  C11  0.020
 E4G  plan-1  C12  0.020
 E4G  plan-1  C14  0.020
 E4G  plan-1  C16  0.020
 E4G  plan-1  C9   0.020
 E4G  plan-1  O18  0.020
 E4G  plan-1  H4   0.020
 E4G  plan-1  H5   0.020
 E4G  plan-1  H6   0.020
 E4G  plan-1  H39  0.020
 E4G  plan-2  C32  0.020
 E4G  plan-2  C33  0.020
 E4G  plan-2  C35  0.020
 E4G  plan-2  C36  0.020
 E4G  plan-2  C38  0.020
 E4G  plan-2  C39  0.020
 E4G  plan-2  C51  0.020
 E4G  plan-2  O31  0.020
 E4G  plan-2  O41  0.020
 E4G  plan-2  H15  0.020
 E4G  plan-2  H16  0.020
 E4G  plan-2  H17  0.020
 E4G  plan-3  C62  0.020
 E4G  plan-3  C65  0.020
 E4G  plan-3  C66  0.020
 E4G  plan-3  C68  0.020
 E4G  plan-3  C69  0.020
 E4G  plan-3  C71  0.020
 E4G  plan-3  C73  0.020
 E4G  plan-3  C75  0.020
 E4G  plan-3  H28  0.020
 E4G  plan-3  H29  0.020
 E4G  plan-3  H30  0.020
 E4G  plan-3  H31  0.020
 E4G  plan-4  C3   0.020
 E4G  plan-4  C35  0.020
 E4G  plan-4  C51  0.020
 E4G  plan-4  N1   0.020
 E4G  plan-4  O52  0.020
 E4G  plan-4  H40  0.020
 E4G  plan-5  C42  0.020
 E4G  plan-5  C45  0.020
 E4G  plan-5  C47  0.020
 E4G  plan-5  O46  0.020

