# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 04:09:31 2021
#   Inital geometry file: a 183 line input string
#   Ligand name: (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2cc(NCCCCc3cccc(C[C@H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3)n1
#
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
 E74  E74  (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one  ligand  78  38  .  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 (reasonable std)
;

data_comp_E74
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
 E74  C3   C  CH1   0  -0.113  31.3231   5.8538  14.5160
 E74  C5   C  CH2   0  -0.547  32.4082   6.7505  15.1305
 E74  C8   C  CR6   0   0.178  31.8590   8.0244  15.7138
 E74  C11  C  CR6   0   0.137  31.5397   9.4863  17.6386
 E74  C12  C  CR16  0  -0.333  30.8497  10.3768  16.8245
 E74  C18  C  CH2   0  -0.496  31.7458   9.7678  19.1062
 E74  C14  C  CR16  0  -0.227  30.6697  10.1057  15.4725
 E74  C16  C  CR16  0  -0.318  31.1703   8.9393  14.9178
 E74  C21  C  CH2   0  -0.446  31.2161   8.6552  20.0127
 E74  C24  C  CH2   0  -0.446  29.7134   8.4358  19.8739
 E74  C27  C  CH2   0  -0.299  29.2853   7.0609  20.3882
 E74  C32  C  CR6   0   0.513  27.5945   6.3062  18.7587
 E74  C34  C  CR6   0   0.508  25.9091   5.6169  17.3695
 E74  C35  C  CR16  0  -0.524  26.7336   5.5898  16.2475
 E74  C37  C  CR6   0   0.086  28.0685   5.9292  16.4464
 E74  C38  C  CR16  0  -0.471  28.5259   6.2808  17.6999
 E74  C40  C  C     0   0.532  28.9729   5.9949  15.2502
 E74  C43  C  CH3   0  -0.439  24.0376   4.8795  16.1139
 E74  C47  C  CH1   0   0.048  31.8889   4.4960  14.0578
 E74  C51  C  CH2   0  -0.282  30.8603   3.7050  13.2630
 E74  C56  C  CH2   0  -0.331  30.5794   1.6811  11.9496
 E74  C59  C  CR6   0   0.090  30.9430   2.1362  10.5539
 E74  C60  C  CR16  0  -0.368  32.0973   2.8671  10.3064
 E74  C62  C  CR6   0   0.188  32.4361   3.2879   9.0202
 E74  C63  C  CR16  0  -0.351  31.6026   2.9373   7.9643
 E74  C65  C  CR16  0  -0.229  30.4482   2.1960   8.1946
 E74  C67  C  CR16  0  -0.325  30.1142   1.8063   9.4818
 E74  C69  C  CH1   0  -0.323  33.6604   4.1460   8.7964
 E74  C71  C  CH3   0  -0.650  33.4656   5.5274   9.4249
 E74  C75  C  CH3   0  -0.646  34.9329   3.4860   9.3251
 E74  C9   C  CR16  0  -0.387  32.0328   8.3143  17.0618
 E74  N1   N  NH1   0  -0.639  30.2537   5.6598  15.4718
 E74  N30  N  NH1   0  -0.655  27.9495   6.6721  20.0081
 E74  N33  N  N     0  -0.491  26.3183   5.9701  18.5743
 E74  N54  N  NH1   0  -0.606  31.3271   2.3608  12.9836
 E74  O41  O  O     0  -0.476  28.5363   6.3416  14.1633
 E74  O42  O  O2    0  -0.448  24.6102   5.2946  17.3412
 E74  O49  O  OH1   0  -0.651  33.0215   4.6774  13.2395
 E74  H1   H  HCH1  0   0.259  30.8937   6.3612  13.6496
 E74  H2   H  HCH2  0   0.250  32.9448   6.1985  15.9098
 E74  H3   H  HCH2  0   0.265  33.1401   6.9869  14.3551
 E74  H4   H  HCR6  0   0.244  30.4505  11.2914  17.2468
 E74  H5   H  HCH2  0   0.249  32.8131   9.9043  19.3038
 E74  H6   H  HCH2  0   0.237  31.2646  10.7145  19.3644
 E74  H7   H  HCR6  0   0.250  30.1340  10.8117  14.8502
 E74  H8   H  HCR6  0   0.245  31.0280   8.7447  13.8613
 E74  H9   H  HCH2  0   0.220  31.7427   7.7258  19.7741
 E74  H10  H  HCH2  0   0.239  31.4721   8.8832  21.0504
 E74  H11  H  HCH2  0   0.235  29.4341   8.5289  18.8209
 E74  H12  H  HCH2  0   0.235  29.1624   9.2180  20.4024
 E74  H13  H  HCH2  0   0.267  29.3357   7.0311  21.4765
 E74  H14  H  HCH2  0   0.228  29.9939   6.3036  20.0352
 E74  H15  H  HCR6  0   0.276  26.3770   5.3221  15.2648
 E74  H16  H  HCR6  0   0.271  29.5502   6.5872  17.8543
 E74  H17  H  HCH3  0   0.265  22.9912   4.6700  16.3190
 E74  H18  H  HCH3  0   0.232  24.0984   5.6587  15.3511
 E74  H19  H  HCH3  0   0.233  24.5110   3.9721  15.7324
 E74  H20  H  HCH1  0   0.209  32.1554   3.9244  14.9614
 E74  H21  H  HCH2  0   0.233  30.6850   4.2230  12.3156
 E74  H22  H  HCH2  0   0.224  29.9018   3.7057  13.7974
 E74  H23  H  HCH2  0   0.209  29.4879   1.7715  12.0709
 E74  H24  H  HCH2  0   0.253  30.7969   0.6124  12.0324
 E74  H25  H  HCR6  0   0.261  32.7270   3.1365  11.1461
 E74  H26  H  HCR6  0   0.241  31.8499   3.2510   6.9564
 E74  H27  H  HCR6  0   0.246  29.8029   1.9316   7.3659
 E74  H28  H  HCR6  0   0.239  29.2048   1.2421   9.6578
 E74  H29  H  HCH1  0   0.234  33.7780   4.2805   7.7165
 E74  H30  H  HCH3  0   0.226  32.5922   6.0322   9.0091
 E74  H31  H  HCH3  0   0.226  33.3223   5.4501  10.5045
 E74  H32  H  HCH3  0   0.224  34.3356   6.1618   9.2458
 E74  H33  H  HCH3  0   0.229  35.0969   2.5079   8.8711
 E74  H34  H  HCH3  0   0.228  35.8041   4.1060   9.1062
 E74  H35  H  HCH3  0   0.218  34.8905   3.3505  10.4073
 E74  H36  H  HCR6  0   0.242  32.5754   7.6043  17.6779
 E74  H37  H  HNH1  0   0.401  30.5116   5.3235  16.3868
 E74  H38  H  HNH1  0   0.387  27.2135   6.7176  20.6921
 E74  H39  H  HNH1  0   0.352  31.2905   1.8098  13.8308
 E74  H41  H  HOH1  0   0.456  33.7860   4.8517  13.7956

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
 E74  C69  C75  single    1.528  0.020  1.528
 E74  C69  C71  single    1.530  0.020  1.530
 E74  C69  C62  single    1.512  0.020  1.512
 E74  C63  C62  aromatic  1.390  0.020  1.390
 E74  C63  C65  aromatic  1.391  0.020  1.391
 E74  C62  C60  aromatic  1.395  0.020  1.395
 E74  C65  C67  aromatic  1.386  0.020  1.386
 E74  C60  C59  aromatic  1.388  0.020  1.388
 E74  C67  C59  aromatic  1.395  0.020  1.395
 E74  C59  C56  single    1.512  0.020  1.512
 E74  C56  N54  single    1.446  0.020  1.446
 E74  N54  C51  single    1.450  0.020  1.450
 E74  O49  C47  single    1.409  0.020  1.409
 E74  C51  C47  single    1.522  0.020  1.522
 E74  O41  C40  double    1.222  0.020  1.222
 E74  C47  C3   single    1.541  0.020  1.541
 E74  C3   C5   single    1.536  0.020  1.536
 E74  C3   N1   single    1.447  0.020  1.447
 E74  C16  C14  aromatic  1.385  0.020  1.385
 E74  C16  C8   single    1.395  0.020  1.395
 E74  C40  N1   single    1.342  0.020  1.342
 E74  C40  C37  single    1.501  0.020  1.501
 E74  C5   C8   single    1.505  0.020  1.505
 E74  C43  O42  single    1.416  0.020  1.416
 E74  C14  C12  aromatic  1.391  0.020  1.391
 E74  C35  C37  single    1.392  0.020  1.392
 E74  C35  C34  aromatic  1.393  0.020  1.393
 E74  C8   C9   aromatic  1.390  0.020  1.390
 E74  C37  C38  aromatic  1.380  0.020  1.380
 E74  O42  C34  single    1.339  0.020  1.339
 E74  C34  N33  aromatic  1.321  0.020  1.321
 E74  C12  C11  single    1.390  0.020  1.390
 E74  C9   C11  aromatic  1.396  0.020  1.396
 E74  C38  C32  aromatic  1.410  0.020  1.410
 E74  C11  C18  single    1.508  0.020  1.508
 E74  N33  C32  single    1.333  0.020  1.333
 E74  C32  N30  single    1.349  0.020  1.349
 E74  C18  C21  single    1.530  0.020  1.530
 E74  N30  C27  single    1.442  0.020  1.442
 E74  C24  C27  single    1.529  0.020  1.529
 E74  C24  C21  single    1.525  0.020  1.525
 E74  C3   H1   single    0.970  0.020  1.090
 E74  C5   H2   single    0.970  0.020  1.090
 E74  C5   H3   single    0.970  0.020  1.090
 E74  C12  H4   single    0.930  0.020  1.080
 E74  C18  H5   single    0.970  0.020  1.090
 E74  C18  H6   single    0.970  0.020  1.090
 E74  C14  H7   single    0.930  0.020  1.080
 E74  C16  H8   single    0.930  0.020  1.080
 E74  C21  H9   single    0.970  0.020  1.090
 E74  C21  H10  single    0.970  0.020  1.090
 E74  C24  H11  single    0.970  0.020  1.090
 E74  C24  H12  single    0.970  0.020  1.090
 E74  C27  H13  single    0.970  0.020  1.090
 E74  C27  H14  single    0.970  0.020  1.090
 E74  C35  H15  single    0.930  0.020  1.080
 E74  C38  H16  single    0.930  0.020  1.080
 E74  C43  H17  single    0.970  0.020  1.090
 E74  C43  H18  single    0.970  0.020  1.090
 E74  C43  H19  single    0.970  0.020  1.090
 E74  C47  H20  single    0.970  0.020  1.090
 E74  C51  H21  single    0.970  0.020  1.090
 E74  C51  H22  single    0.970  0.020  1.090
 E74  C56  H23  single    0.970  0.020  1.090
 E74  C56  H24  single    0.970  0.020  1.090
 E74  C60  H25  single    0.930  0.020  1.080
 E74  C63  H26  single    0.930  0.020  1.080
 E74  C65  H27  single    0.930  0.020  1.080
 E74  C67  H28  single    0.930  0.020  1.080
 E74  C69  H29  single    0.970  0.020  1.090
 E74  C71  H30  single    0.970  0.020  1.090
 E74  C71  H31  single    0.970  0.020  1.090
 E74  C71  H32  single    0.970  0.020  1.090
 E74  C75  H33  single    0.970  0.020  1.090
 E74  C75  H34  single    0.970  0.020  1.090
 E74  C75  H35  single    0.970  0.020  1.090
 E74  C9   H36  single    0.930  0.020  1.080
 E74  N1   H37  single    0.860  0.020  1.020
 E74  N30  H38  single    0.860  0.020  1.020
 E74  N54  H39  single    0.890  0.020  1.040
 E74  O49  H41  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
 E74  H1   C3   N1   107.20  3.000
 E74  H1   C3   C47  108.54  3.000
 E74  N1   C3   C47  110.46  3.000
 E74  H1   C3   C5   108.90  3.000
 E74  N1   C3   C5   109.64  3.000
 E74  C47  C3   C5   111.96  3.000
 E74  H3   C5   H2   106.61  3.000
 E74  H3   C5   C8   109.66  3.000
 E74  H2   C5   C8   109.24  3.000
 E74  H3   C5   C3   108.41  3.000
 E74  H2   C5   C3   109.67  3.000
 E74  C8   C5   C3   113.04  3.000
 E74  C9   C8   C16  118.59  3.000
 E74  C9   C8   C5   120.46  3.000
 E74  C16  C8   C5   120.96  3.000
 E74  C9   C11  C18  120.68  3.000
 E74  C18  C11  C12  121.21  3.000
 E74  C9   C11  C12  118.11  3.000
 E74  H4   C12  C14  119.72  3.000
 E74  H4   C12  C11  119.69  3.000
 E74  C14  C12  C11  120.59  3.000
 E74  H6   C18  H5   106.18  3.000
 E74  H6   C18  C21  109.73  3.000
 E74  H5   C18  C21  108.76  3.000
 E74  H6   C18  C11  109.35  3.000
 E74  H5   C18  C11  109.41  3.000
 E74  C21  C18  C11  113.17  3.000
 E74  H7   C14  C16  119.85  3.000
 E74  H7   C14  C12  119.71  3.000
 E74  C16  C14  C12  120.44  3.000
 E74  H8   C16  C14  119.62  3.000
 E74  H8   C16  C8   120.22  3.000
 E74  C14  C16  C8   120.16  3.000
 E74  H10  C21  H9   105.74  3.000
 E74  H10  C21  C24  110.32  3.000
 E74  H9   C21  C24  109.40  3.000
 E74  H10  C21  C18  109.26  3.000
 E74  H9   C21  C18  108.77  3.000
 E74  C24  C21  C18  113.08  3.000
 E74  H12  C24  H11  106.02  3.000
 E74  H12  C24  C27  109.86  3.000
 E74  H11  C24  C27  109.21  3.000
 E74  H12  C24  C21  110.47  3.000
 E74  H11  C24  C21  109.09  3.000
 E74  C27  C24  C21  112.01  3.000
 E74  H14  C27  H13  105.84  3.000
 E74  H14  C27  N30  109.14  3.000
 E74  H13  C27  N30  107.38  3.000
 E74  H14  C27  C24  109.40  3.000
 E74  H13  C27  C24  110.33  3.000
 E74  N30  C27  C24  114.40  3.000
 E74  N33  C32  N30  116.65  3.000
 E74  N30  C32  C38  121.75  3.000
 E74  N33  C32  C38  121.60  3.000
 E74  O42  C34  N33  112.60  3.000
 E74  N33  C34  C35  123.84  3.000
 E74  O42  C34  C35  123.56  3.000
 E74  H15  C35  C37  120.50  3.000
 E74  H15  C35  C34  122.88  3.000
 E74  C37  C35  C34  116.62  3.000
 E74  C40  C37  C38  120.86  3.000
 E74  C38  C37  C35  120.66  3.000
 E74  C40  C37  C35  118.35  3.000
 E74  H16  C38  C37  121.10  3.000
 E74  H16  C38  C32  120.91  3.000
 E74  C37  C38  C32  117.88  3.000
 E74  O41  C40  N1   123.97  3.000
 E74  N1   C40  C37  115.62  3.000
 E74  O41  C40  C37  120.41  3.000
 E74  H19  C43  H18  108.95  3.000
 E74  H19  C43  H17  108.85  3.000
 E74  H18  C43  H17  108.84  3.000
 E74  H19  C43  O42  111.77  3.000
 E74  H18  C43  O42  111.93  3.000
 E74  H17  C43  O42  106.39  3.000
 E74  H20  C47  O49  110.40  3.000
 E74  H20  C47  C51  108.80  3.000
 E74  O49  C47  C51  107.87  3.000
 E74  H20  C47  C3   107.58  3.000
 E74  C51  C47  C3   111.42  3.000
 E74  O49  C47  C3   110.76  3.000
 E74  H22  C51  H21  106.35  3.000
 E74  H22  C51  N54  112.06  3.000
 E74  H21  C51  N54  108.89  3.000
 E74  H22  C51  C47  109.61  3.000
 E74  H21  C51  C47  108.34  3.000
 E74  N54  C51  C47  111.40  3.000
 E74  H24  C56  H23  105.59  3.000
 E74  H24  C56  N54  107.60  3.000
 E74  H23  C56  N54  113.27  3.000
 E74  H24  C56  C59  108.42  3.000
 E74  H23  C56  C59  108.36  3.000
 E74  N54  C56  C59  113.22  3.000
 E74  C67  C59  C60  118.78  3.000
 E74  C67  C59  C56  119.69  3.000
 E74  C60  C59  C56  121.52  3.000
 E74  H25  C60  C62  119.89  3.000
 E74  H25  C60  C59  118.41  3.000
 E74  C62  C60  C59  121.67  3.000
 E74  C69  C62  C63  121.08  3.000
 E74  C63  C62  C60  118.59  3.000
 E74  C69  C62  C60  120.29  3.000
 E74  H26  C63  C65  119.82  3.000
 E74  H26  C63  C62  119.76  3.000
 E74  C65  C63  C62  120.41  3.000
 E74  H27  C65  C67  119.90  3.000
 E74  H27  C65  C63  119.85  3.000
 E74  C67  C65  C63  120.24  3.000
 E74  H28  C67  C65  119.94  3.000
 E74  H28  C67  C59  119.77  3.000
 E74  C65  C67  C59  120.29  3.000
 E74  H29  C69  C75  107.76  3.000
 E74  H29  C69  C71  107.94  3.000
 E74  C75  C69  C71  110.72  3.000
 E74  H29  C69  C62  107.63  3.000
 E74  C71  C69  C62  110.40  3.000
 E74  C75  C69  C62  112.22  3.000
 E74  H32  C71  H31  107.94  3.000
 E74  H32  C71  H30  107.86  3.000
 E74  H31  C71  H30  107.73  3.000
 E74  H32  C71  C69  110.84  3.000
 E74  H31  C71  C69  111.03  3.000
 E74  H30  C71  C69  111.29  3.000
 E74  H35  C75  H34  107.48  3.000
 E74  H35  C75  H33  107.89  3.000
 E74  H34  C75  H33  107.81  3.000
 E74  H35  C75  C69  111.37  3.000
 E74  H34  C75  C69  110.49  3.000
 E74  H33  C75  C69  111.63  3.000
 E74  H36  C9   C11  119.41  3.000
 E74  H36  C9   C8   118.47  3.000
 E74  C11  C9   C8   122.11  3.000
 E74  H37  N1   C40  118.49  3.000
 E74  H37  N1   C3   117.07  3.000
 E74  C40  N1   C3   124.23  3.000
 E74  H38  N30  C32  116.71  3.000
 E74  H38  N30  C27  119.10  3.000
 E74  C32  N30  C27  124.11  3.000
 E74  C34  N33  C32  119.37  3.000
 E74  H39  N54  C56  108.92  3.000
 E74  H39  N54  C51  109.39  3.000
 E74  C56  N54  C51  114.02  3.000
 E74  C43  O42  C34  118.75  3.000
 E74  H41  O49  C47  109.06  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
 E74  CONST_01  C12  C14  C16  C8      0.00   0.0  0
 E74  CONST_02  C12  C11  C9   C8      0.00   0.0  0
 E74  CONST_03  C16  C14  C12  C11     0.00   0.0  0
 E74  CONST_04  C16  C8   C9   C11     0.00   0.0  0
 E74  CONST_05  C9   C8   C16  C14     0.00   0.0  0
 E74  CONST_06  C9   C11  C12  C14     0.00   0.0  0
 E74  CONST_07  C35  C37  C38  C32     0.00   0.0  0
 E74  CONST_08  C35  C34  N33  C32     0.00   0.0  0
 E74  CONST_09  C38  C37  C35  C34     0.00   0.0  0
 E74  CONST_10  C38  C32  N33  C34     0.00   0.0  0
 E74  CONST_11  N33  C34  C35  C37     0.00   0.0  0
 E74  CONST_12  N33  C32  C38  C37     0.00   0.0  0
 E74  CONST_13  C63  C62  C60  C59     0.00   0.0  0
 E74  CONST_14  C63  C65  C67  C59     0.00   0.0  0
 E74  CONST_15  C65  C63  C62  C60     0.00   0.0  0
 E74  CONST_16  C65  C67  C59  C60     0.00   0.0  0
 E74  CONST_17  C67  C65  C63  C62     0.00   0.0  0
 E74  CONST_18  C67  C59  C60  C62     0.00   0.0  0
 E74  CONST_19  C37  C40  N1   C3    180.00   0.0  0
 E74  CONST_20  C38  C32  N30  C27     0.00   0.0  0
 E74  CONST_21  N33  C32  N30  C27   180.00   0.0  0
 E74  CONST_22  O42  C34  N33  C32   180.00   0.0  0
 E74  CONST_23  O42  C34  C35  C37   180.00   0.0  0
 E74  CONST_24  C62  C60  C59  C56   180.00   0.0  0
 E74  CONST_25  C65  C67  C59  C56   180.00   0.0  0
 E74  CONST_26  C69  C62  C60  C59   180.00   0.0  0
 E74  CONST_27  C69  C62  C63  C65   180.00   0.0  0
 E74  CONST_28  O41  C40  N1   C3      0.00   0.0  0
 E74  CONST_29  H8   C16  C8   C5      0.00   0.0  0
 E74  CONST_30  H36  C9   C8   C5      0.00   0.0  0
 E74  CONST_31  H7   C14  C16  C8    180.00   0.0  0
 E74  CONST_32  H4   C12  C11  C18     0.00   0.0  0
 E74  CONST_33  H16  C38  C37  C35   180.00   0.0  0
 E74  CONST_34  H15  C35  C37  C38   180.00   0.0  0
 E74  CONST_35  H27  C65  C67  C59   180.00   0.0  0
 E74  CONST_36  H26  C63  C62  C60   180.00   0.0  0
 E74  CONST_37  H28  C67  C59  C60   180.00   0.0  0
 E74  CONST_38  H25  C60  C62  C63   180.00   0.0  0
 E74  CONST_39  H37  N1   C40  C37     0.00   0.0  0
 E74  CONST_40  H38  N30  C32  C38   180.00   0.0  0
 E74  Var_01    C16  C8   C5   C3    -59.92  30.0  1
 E74  Var_02    C24  C21  C18  C11   -61.45  30.0  1
 E74  Var_03    C21  C18  C11  C12   123.79  30.0  1
 E74  Var_04    C27  C24  C21  C18   160.36  30.0  1
 E74  Var_05    N30  C27  C24  C21  -166.40  30.0  1
 E74  Var_06    C32  N30  C27  C24    72.60  30.0  1
 E74  Var_07    N1   C40  C37  C35  -147.95  30.0  1
 E74  Var_08    N33  C34  O42  C43  -179.24  30.0  2
 E74  Var_09    C75  C69  C62  C60    56.80  30.0  2
 E74  Var_10    N54  C56  C59  C60    15.20  30.0  2
 E74  Var_11    C59  C56  N54  C51    77.32  30.0  2
 E74  Var_12    H17  C43  O42  C34   179.94  30.0  3
 E74  Var_13    H33  C75  C69  C62    57.30  30.0  3
 E74  Var_14    H30  C71  C69  C62   -58.54  30.0  3
 E74  Var_15    C56  N54  C51  C47  -164.39  30.0  1

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
 E74  chir_01  C3   C47  C5  N1   positiv
 E74  chir_02  C47  O49  C3  C51  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
 E74  plan-1  C5   0.020
 E74  plan-1  C8   0.020
 E74  plan-1  C11  0.020
 E74  plan-1  C12  0.020
 E74  plan-1  C18  0.020
 E74  plan-1  C14  0.020
 E74  plan-1  C16  0.020
 E74  plan-1  C9   0.020
 E74  plan-1  H4   0.020
 E74  plan-1  H7   0.020
 E74  plan-1  H8   0.020
 E74  plan-1  H36  0.020
 E74  plan-2  C32  0.020
 E74  plan-2  C34  0.020
 E74  plan-2  C35  0.020
 E74  plan-2  C37  0.020
 E74  plan-2  C38  0.020
 E74  plan-2  C40  0.020
 E74  plan-2  N30  0.020
 E74  plan-2  N33  0.020
 E74  plan-2  O42  0.020
 E74  plan-2  H15  0.020
 E74  plan-2  H16  0.020
 E74  plan-3  C56  0.020
 E74  plan-3  C59  0.020
 E74  plan-3  C60  0.020
 E74  plan-3  C62  0.020
 E74  plan-3  C63  0.020
 E74  plan-3  C65  0.020
 E74  plan-3  C67  0.020
 E74  plan-3  C69  0.020
 E74  plan-3  H25  0.020
 E74  plan-3  H26  0.020
 E74  plan-3  H27  0.020
 E74  plan-3  H28  0.020
 E74  plan-4  C3   0.020
 E74  plan-4  C37  0.020
 E74  plan-4  C40  0.020
 E74  plan-4  N1   0.020
 E74  plan-4  O41  0.020
 E74  plan-4  H37  0.020
 E74  plan-5  C27  0.020
 E74  plan-5  C32  0.020
 E74  plan-5  N30  0.020
 E74  plan-5  H38  0.020

