# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 17:03:55 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: (3S,6S,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C
#
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
 7HG  7HG  (3S,6S,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone  peptide  96  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_7HG
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
 7HG  C1   C  CH1   0  -0.430  -3.7790   2.1846   0.4179
 7HG  C2   C  CH1   0   0.083  -4.2069   0.7378   0.1298
 7HG  C3   C  CH1   0  -0.271  -5.7099   0.4230   0.2898
 7HG  C4   C  CH1   0   0.022  -5.8362  -0.9754   0.9328
 7HG  C5   C  C1    0  -0.245  -5.0486  -2.0467   0.2353
 7HG  C6   C  CH2   0  -0.477   3.8938  -4.0691   0.8081
 7HG  C7   C  CH2   0  -0.493   5.1151  -3.1649   0.8063
 7HG  C8   C  CH2   0  -0.282   4.6936  -1.7390   1.1139
 7HG  N2   N  NT    0  -0.351   3.5834  -1.3643   0.2332
 7HG  N3   N  NH1   0  -0.462   3.1679  -2.2416  -0.7561
 7HG  C9   C  CH1   0  -0.187   2.8846  -3.5783  -0.2672
 7HG  C10  C  C     0   0.589   1.4834  -3.7062   0.2911
 7HG  O1   O  O2    0  -0.458   1.1813  -4.9943   0.3877
 7HG  O2   O  O     0  -0.418   0.7782  -2.8039   0.6559
 7HG  C25  C  CH2   0  -0.200   0.0759  -5.4358   1.1850
 7HG  C26  C  CH2   0  -0.517  -1.2918  -5.3548   0.5099
 7HG  C27  C  C1    0  -0.215  -2.1407  -4.2004   0.9394
 7HG  C28  C  C1    0  -0.242  -3.1474  -3.6580   0.2479
 7HG  C29  C  C1    0  -0.230  -4.0052  -2.6381   0.8228
 7HG  C30  C  C     0   0.613  -2.2543   2.2119   0.4393
 7HG  O6   O  O     0  -0.480  -1.6078   1.3711   1.0414
 7HG  C31  C  CH3   0  -0.669  -4.2678   2.6798   1.7834
 7HG  C32  C  CH3   0  -0.678  -6.5421   0.5779  -0.9774
 7HG  O7   O  O2    0  -0.495  -7.2092  -1.2928   1.0167
 7HG  O8   O  O2    0  -0.486  -3.6894   0.2396  -1.0861
 7HG  C33  C  CH3   0  -0.398  -7.4879  -2.3864   1.8543
 7HG  C34  C  CH3   0  -0.415  -3.6769   1.0716  -2.2231
 7HG  N1   N  NH1   0  -0.642  -1.6691   3.2399  -0.2039
 7HG  C21  C  CH1   0  -0.164  -0.2381   3.3175  -0.4008
 7HG  C20  C  C     0   0.572   0.2795   1.9433  -0.8587
 7HG  O5   O  O     0  -0.493  -0.2919   1.3580  -1.7658
 7HG  C22  C  CH1   0  -0.266   0.5139   4.0589   0.7189
 7HG  C23  C  CH3   0  -0.653   0.0892   5.5257   0.7254
 7HG  C24  C  CH3   0  -0.650   0.3657   3.4757   2.1216
 7HG  C11  C  C     0   0.575   3.0340  -0.1400   0.3314
 7HG  C12  C  CH1   0  -0.168   2.0641   0.2897  -0.7612
 7HG  O3   O  O     0  -0.487   3.3559   0.6264   1.2284
 7HG  C13  C  CH2   0  -0.550   2.8094   0.5291  -2.0967
 7HG  C14  C  CR6   0   0.160   3.9215   1.5289  -1.9742
 7HG  C15  C  CR16  0  -0.326   5.2176   1.1144  -1.6805
 7HG  C16  C  CR16  0  -0.231   6.2279   2.0520  -1.5154
 7HG  C17  C  CR16  0  -0.353   5.9689   3.4069  -1.6440
 7HG  C18  C  CR6   0   0.374   4.6774   3.8280  -1.9523
 7HG  C19  C  CR16  0  -0.446   3.6625   2.8896  -2.1164
 7HG  O4   O  OH1   0  -0.633   4.4643   5.1541  -2.0833
 7HG  N4   N  NH1   0  -0.656   1.4119   1.4910  -0.3079
 7HG  H1   H  HCH1  0   0.259  -4.1569   2.8722  -0.3452
 7HG  H2   H  HCH1  0   0.237  -3.6912   0.1504   0.8958
 7HG  H3   H  HCH1  0   0.239  -6.1260   1.1113   1.0309
 7HG  H4   H  HCH1  0   0.218  -5.4245  -0.8828   1.9522
 7HG  H5   H  H     0   0.235  -5.3382  -2.3139  -0.7777
 7HG  H7   H  HCH2  0   0.269   4.1672  -5.1049   0.6119
 7HG  H8   H  HCH2  0   0.248   3.4492  -4.0441   1.8074
 7HG  H9   H  HCH2  0   0.269   5.8277  -3.4872   1.5656
 7HG  H10  H  HCH2  0   0.244   5.6417  -3.2198  -0.1504
 7HG  H11  H  HCH2  0   0.248   4.3698  -1.6689   2.1548
 7HG  H12  H  HCH2  0   0.252   5.5245  -1.0415   0.9815
 7HG  H13  H  HNH1  0   0.384   3.8800  -2.3056  -1.4742
 7HG  H14  H  HCH1  0   0.301   2.9614  -4.2255  -1.1432
 7HG  H32  H  HCH2  0   0.259   0.3198  -6.4752   1.3927
 7HG  H33  H  HCH2  0   0.242   0.0684  -4.9018   2.1388
 7HG  H34  H  HCH2  0   0.263  -1.1925  -5.4068  -0.5770
 7HG  H35  H  HCH2  0   0.266  -1.8203  -6.2706   0.7963
 7HG  H36  H  H     0   0.239  -1.9639  -3.8394   1.9503
 7HG  H37  H  H     0   0.238  -3.3601  -3.9923  -0.7644
 7HG  H38  H  H     0   0.232  -3.7568  -2.3402   1.8403
 7HG  H39  H  HCH3  0   0.246  -3.7600   3.6043   2.0610
 7HG  H40  H  HCH3  0   0.246  -5.3349   2.8939   1.7723
 7HG  H41  H  HCH3  0   0.232  -4.0772   1.9442   2.5663
 7HG  H42  H  HCH3  0   0.228  -6.2182  -0.0905  -1.7756
 7HG  H43  H  HCH3  0   0.240  -7.5905   0.3659  -0.7741
 7HG  H44  H  HCH3  0   0.227  -6.4951   1.6000  -1.3553
 7HG  H45  H  HCH3  0   0.231  -8.5704  -2.5048   1.8949
 7HG  H46  H  HCH3  0   0.206  -7.0512  -3.3211   1.4881
 7HG  H47  H  HCH3  0   0.200  -7.1192  -2.2238   2.8747
 7HG  H48  H  HCH3  0   0.203  -4.6332   1.5578  -2.4270
 7HG  H49  H  HCH3  0   0.212  -2.9004   1.8372  -2.1739
 7HG  H50  H  HCH3  0   0.227  -3.4489   0.4306  -3.0757
 7HG  H6   H  HNH1  0   0.400  -2.2498   3.8674  -0.7342
 7HG  H24  H  HCH1  0   0.285  -0.1092   3.9355  -1.2964
 7HG  H25  H  HCH1  0   0.221   1.5759   4.0447   0.4439
 7HG  H26  H  HCH3  0   0.224  -0.9700   5.6274   0.9683
 7HG  H27  H  HCH3  0   0.235   0.6535   6.0836   1.4736
 7HG  H28  H  HCH3  0   0.229   0.2622   6.0009  -0.2418
 7HG  H29  H  HCH3  0   0.226   0.6369   2.4234   2.1867
 7HG  H30  H  HCH3  0   0.230   1.0042   4.0285   2.8124
 7HG  H31  H  HCH3  0   0.223  -0.6601   3.5730   2.4792
 7HG  H15  H  HCH1  0   0.295   1.3238  -0.4953  -0.9188
 7HG  H16  H  HCH2  0   0.265   3.1915  -0.4209  -2.4677
 7HG  H17  H  HCH2  0   0.273   2.0673   0.8648  -2.8218
 7HG  H18  H  HCR6  0   0.236   5.4430   0.0589  -1.5873
 7HG  H19  H  HCR6  0   0.256   7.2340   1.7241  -1.2873
 7HG  H20  H  HCR6  0   0.261   6.7587   4.1370  -1.5189
 7HG  H21  H  HCR6  0   0.256   2.6622   3.2182  -2.3791
 7HG  H22  H  HOH1  0   0.470   3.5479   5.3274  -2.3242
 7HG  H23  H  HNH1  0   0.405   1.8590   1.9929   0.4424

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
 7HG  C26  C25  single    1.527  0.020  1.527
 7HG  C26  C27  single    1.496  0.020  1.496
 7HG  C25  O1   single    1.433  0.020  1.433
 7HG  C27  C28  double    1.336  0.020  1.336
 7HG  C33  O7   single    1.405  0.020  1.405
 7HG  C28  C29  single    1.451  0.020  1.451
 7HG  C29  C5   double    1.336  0.020  1.336
 7HG  O1   C10  single    1.327  0.020  1.327
 7HG  O7   C4   single    1.412  0.020  1.412
 7HG  C5   C4   single    1.501  0.020  1.501
 7HG  O2   C10  double    1.202  0.020  1.202
 7HG  C10  C9   single    1.514  0.020  1.514
 7HG  C4   C3   single    1.544  0.020  1.544
 7HG  C16  C17  aromatic  1.385  0.020  1.385
 7HG  C16  C15  aromatic  1.388  0.020  1.388
 7HG  C9   C6   single    1.554  0.020  1.554
 7HG  C9   N3   single    1.451  0.020  1.451
 7HG  C17  C18  aromatic  1.393  0.020  1.393
 7HG  C15  C14  aromatic  1.392  0.020  1.392
 7HG  C3   C32  single    1.524  0.020  1.524
 7HG  C3   C2   single    1.544  0.020  1.544
 7HG  C6   C7   single    1.520  0.020  1.520
 7HG  C34  O8   single    1.409  0.020  1.409
 7HG  N3   N2   single    1.386  0.020  1.386
 7HG  C2   O8   single    1.412  0.020  1.412
 7HG  C2   C1   single    1.536  0.020  1.536
 7HG  C18  O4   single    1.350  0.020  1.350
 7HG  C18  C19  aromatic  1.392  0.020  1.392
 7HG  C14  C19  aromatic  1.392  0.020  1.392
 7HG  C14  C13  single    1.500  0.020  1.500
 7HG  C7   C8   single    1.518  0.020  1.518
 7HG  N2   C8   single    1.466  0.020  1.466
 7HG  N2   C11  single    1.345  0.020  1.345
 7HG  C13  C12  single    1.548  0.020  1.548
 7HG  C1   C31  single    1.532  0.020  1.532
 7HG  C1   C30  single    1.525  0.020  1.525
 7HG  O5   C20  double    1.221  0.020  1.221
 7HG  C12  C11  single    1.523  0.020  1.523
 7HG  C12  N4   single    1.440  0.020  1.440
 7HG  C11  O3   double    1.223  0.020  1.223
 7HG  C20  N4   single    1.338  0.020  1.338
 7HG  C20  C21  single    1.538  0.020  1.538
 7HG  C30  N1   single    1.346  0.020  1.346
 7HG  C30  O6   double    1.220  0.020  1.220
 7HG  N1   C21  single    1.447  0.020  1.447
 7HG  C21  C22  single    1.539  0.020  1.539
 7HG  C22  C23  single    1.527  0.020  1.527
 7HG  C22  C24  single    1.526  0.020  1.526
 7HG  C1   H1   single    0.970  0.020  1.090
 7HG  C2   H2   single    0.970  0.020  1.090
 7HG  C3   H3   single    0.970  0.020  1.090
 7HG  C4   H4   single    0.970  0.020  1.090
 7HG  C5   H5   single    0.930  0.020  1.080
 7HG  N1   H6   single    0.860  0.020  1.020
 7HG  C6   H7   single    0.970  0.020  1.090
 7HG  C6   H8   single    0.970  0.020  1.090
 7HG  C7   H9   single    0.970  0.020  1.090
 7HG  C7   H10  single    0.970  0.020  1.090
 7HG  C8   H11  single    0.970  0.020  1.090
 7HG  C8   H12  single    0.970  0.020  1.090
 7HG  N3   H13  single    0.890  0.020  1.040
 7HG  C9   H14  single    0.970  0.020  1.090
 7HG  C12  H15  single    0.970  0.020  1.090
 7HG  C13  H16  single    0.970  0.020  1.090
 7HG  C13  H17  single    0.970  0.020  1.090
 7HG  C15  H18  single    0.930  0.020  1.080
 7HG  C16  H19  single    0.930  0.020  1.080
 7HG  C17  H20  single    0.930  0.020  1.080
 7HG  C19  H21  single    0.930  0.020  1.080
 7HG  O4   H22  single    0.850  0.020  0.980
 7HG  N4   H23  single    0.860  0.020  1.020
 7HG  C21  H24  single    0.970  0.020  1.090
 7HG  C22  H25  single    0.970  0.020  1.090
 7HG  C23  H26  single    0.970  0.020  1.090
 7HG  C23  H27  single    0.970  0.020  1.090
 7HG  C23  H28  single    0.970  0.020  1.090
 7HG  C24  H29  single    0.970  0.020  1.090
 7HG  C24  H30  single    0.970  0.020  1.090
 7HG  C24  H31  single    0.970  0.020  1.090
 7HG  C25  H32  single    0.970  0.020  1.090
 7HG  C25  H33  single    0.970  0.020  1.090
 7HG  C26  H34  single    0.970  0.020  1.090
 7HG  C26  H35  single    0.970  0.020  1.090
 7HG  C27  H36  single    0.930  0.020  1.080
 7HG  C28  H37  single    0.930  0.020  1.080
 7HG  C29  H38  single    0.930  0.020  1.080
 7HG  C31  H39  single    0.970  0.020  1.090
 7HG  C31  H40  single    0.970  0.020  1.090
 7HG  C31  H41  single    0.970  0.020  1.090
 7HG  C32  H42  single    0.970  0.020  1.090
 7HG  C32  H43  single    0.970  0.020  1.090
 7HG  C32  H44  single    0.970  0.020  1.090
 7HG  C33  H45  single    0.970  0.020  1.090
 7HG  C33  H46  single    0.970  0.020  1.090
 7HG  C33  H47  single    0.970  0.020  1.090
 7HG  C34  H48  single    0.970  0.020  1.090
 7HG  C34  H49  single    0.970  0.020  1.090
 7HG  C34  H50  single    0.970  0.020  1.090

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
 7HG  H1   C1   C31  107.95  3.000
 7HG  H1   C1   C30  110.10  3.000
 7HG  C31  C1   C30  107.49  3.000
 7HG  H1   C1   C2   111.39  3.000
 7HG  C30  C1   C2   107.34  3.000
 7HG  C31  C1   C2   112.50  3.000
 7HG  H2   C2   O8   103.92  3.000
 7HG  H2   C2   C3   106.06  3.000
 7HG  O8   C2   C3   111.97  3.000
 7HG  H2   C2   C1   104.07  3.000
 7HG  O8   C2   C1   113.06  3.000
 7HG  C3   C2   C1   116.35  3.000
 7HG  H3   C3   C32  106.96  3.000
 7HG  H3   C3   C4   104.87  3.000
 7HG  C32  C3   C4   113.18  3.000
 7HG  H3   C3   C2   108.20  3.000
 7HG  C32  C3   C2   115.13  3.000
 7HG  C4   C3   C2   107.90  3.000
 7HG  H4   C4   O7   109.08  3.000
 7HG  H4   C4   C5   107.06  3.000
 7HG  O7   C4   C5   112.17  3.000
 7HG  H4   C4   C3   106.15  3.000
 7HG  C5   C4   C3   114.19  3.000
 7HG  O7   C4   C3   107.93  3.000
 7HG  H5   C5   C29  120.62  3.000
 7HG  H5   C5   C4   117.94  3.000
 7HG  C29  C5   C4   121.43  3.000
 7HG  H8   C6   H7   106.76  3.000
 7HG  H8   C6   C9   111.15  3.000
 7HG  H7   C6   C9   109.80  3.000
 7HG  H8   C6   C7   108.31  3.000
 7HG  H7   C6   C7   111.35  3.000
 7HG  C9   C6   C7   109.46  3.000
 7HG  H10  C7   H9   106.25  3.000
 7HG  H10  C7   C8   110.98  3.000
 7HG  H9   C7   C8   108.55  3.000
 7HG  H10  C7   C6   110.99  3.000
 7HG  H9   C7   C6   110.40  3.000
 7HG  C8   C7   C6   109.60  3.000
 7HG  H12  C8   H11  107.45  3.000
 7HG  H12  C8   N2   109.87  3.000
 7HG  H11  C8   N2   109.37  3.000
 7HG  H12  C8   C7   111.33  3.000
 7HG  H11  C8   C7   109.61  3.000
 7HG  N2   C8   C7   109.19  3.000
 7HG  C11  N2   N3   120.37  3.000
 7HG  C11  N2   C8   119.87  3.000
 7HG  N3   N2   C8   119.61  3.000
 7HG  H13  N3   C9   108.53  3.000
 7HG  H13  N3   N2   109.58  3.000
 7HG  C9   N3   N2   113.64  3.000
 7HG  H14  C9   C10  108.12  3.000
 7HG  H14  C9   N3   105.18  3.000
 7HG  C10  C9   N3   112.50  3.000
 7HG  H14  C9   C6   108.80  3.000
 7HG  N3   C9   C6   113.40  3.000
 7HG  C10  C9   C6   108.62  3.000
 7HG  O2   C10  O1   124.98  3.000
 7HG  O2   C10  C9   126.28  3.000
 7HG  O1   C10  C9   108.64  3.000
 7HG  C25  O1   C10  121.03  3.000
 7HG  H33  C25  H32  107.56  3.000
 7HG  H33  C25  C26  110.71  3.000
 7HG  H32  C25  C26  109.63  3.000
 7HG  H33  C25  O1   109.90  3.000
 7HG  H32  C25  O1   103.16  3.000
 7HG  C26  C25  O1   115.38  3.000
 7HG  H35  C26  H34  105.31  3.000
 7HG  H35  C26  C27  107.24  3.000
 7HG  H34  C26  C27  111.96  3.000
 7HG  H35  C26  C25  105.79  3.000
 7HG  H34  C26  C25  110.84  3.000
 7HG  C27  C26  C25  114.97  3.000
 7HG  H36  C27  C28  117.94  3.000
 7HG  H36  C27  C26  115.51  3.000
 7HG  C28  C27  C26  126.31  3.000
 7HG  H37  C28  C29  117.99  3.000
 7HG  H37  C28  C27  120.29  3.000
 7HG  C29  C28  C27  121.70  3.000
 7HG  H38  C29  C28  115.31  3.000
 7HG  H38  C29  C5   117.91  3.000
 7HG  C28  C29  C5   126.77  3.000
 7HG  N1   C30  O6   122.12  3.000
 7HG  O6   C30  C1   121.64  3.000
 7HG  N1   C30  C1   116.20  3.000
 7HG  H41  C31  H40  108.13  3.000
 7HG  H41  C31  H39  107.91  3.000
 7HG  H40  C31  H39  106.99  3.000
 7HG  H41  C31  C1   111.46  3.000
 7HG  H40  C31  C1   111.54  3.000
 7HG  H39  C31  C1   110.62  3.000
 7HG  H44  C32  H43  106.78  3.000
 7HG  H44  C32  H42  107.94  3.000
 7HG  H43  C32  H42  107.66  3.000
 7HG  H44  C32  C3   111.09  3.000
 7HG  H43  C32  C3   110.54  3.000
 7HG  H42  C32  C3   112.59  3.000
 7HG  C33  O7   C4   113.78  3.000
 7HG  C34  O8   C2   119.32  3.000
 7HG  H47  C33  H46  107.67  3.000
 7HG  H47  C33  H45  108.37  3.000
 7HG  H46  C33  H45  108.42  3.000
 7HG  H47  C33  O7   111.86  3.000
 7HG  H46  C33  O7   112.70  3.000
 7HG  H45  C33  O7   107.69  3.000
 7HG  H50  C34  H49  107.38  3.000
 7HG  H50  C34  H48  107.38  3.000
 7HG  H49  C34  H48  108.61  3.000
 7HG  H50  C34  O8   106.59  3.000
 7HG  H49  C34  O8   112.59  3.000
 7HG  H48  C34  O8   113.94  3.000
 7HG  H6   N1   C21  117.75  3.000
 7HG  H6   N1   C30  118.50  3.000
 7HG  C21  N1   C30  122.41  3.000
 7HG  H24  C21  C22  105.39  3.000
 7HG  H24  C21  C20  102.77  3.000
 7HG  C22  C21  C20  118.85  3.000
 7HG  H24  C21  N1   104.95  3.000
 7HG  C22  C21  N1   114.21  3.000
 7HG  C20  C21  N1   108.99  3.000
 7HG  N4   C20  O5   122.66  3.000
 7HG  N4   C20  C21  117.67  3.000
 7HG  O5   C20  C21  119.46  3.000
 7HG  H25  C22  C24  108.62  3.000
 7HG  H25  C22  C23  106.43  3.000
 7HG  C24  C22  C23  109.63  3.000
 7HG  H25  C22  C21  106.52  3.000
 7HG  C24  C22  C21  115.92  3.000
 7HG  C23  C22  C21  109.27  3.000
 7HG  H28  C23  H27  107.65  3.000
 7HG  H28  C23  H26  108.08  3.000
 7HG  H27  C23  H26  107.57  3.000
 7HG  H28  C23  C22  111.73  3.000
 7HG  H27  C23  C22  110.51  3.000
 7HG  H26  C23  C22  111.12  3.000
 7HG  H31  C24  H30  107.32  3.000
 7HG  H31  C24  H29  107.51  3.000
 7HG  H30  C24  H29  107.82  3.000
 7HG  H31  C24  C22  111.02  3.000
 7HG  H30  C24  C22  109.36  3.000
 7HG  H29  C24  C22  113.58  3.000
 7HG  O3   C11  C12  121.14  3.000
 7HG  O3   C11  N2   121.08  3.000
 7HG  C12  C11  N2   117.67  3.000
 7HG  H15  C12  N4   109.79  3.000
 7HG  H15  C12  C13  108.27  3.000
 7HG  N4   C12  C13  111.14  3.000
 7HG  H15  C12  C11  109.44  3.000
 7HG  N4   C12  C11  107.33  3.000
 7HG  C13  C12  C11  110.85  3.000
 7HG  H17  C13  H16  106.30  3.000
 7HG  H17  C13  C14  110.70  3.000
 7HG  H16  C13  C14  110.43  3.000
 7HG  H17  C13  C12  107.07  3.000
 7HG  H16  C13  C12  109.15  3.000
 7HG  C14  C13  C12  112.92  3.000
 7HG  C19  C14  C15  119.05  3.000
 7HG  C19  C14  C13  120.33  3.000
 7HG  C15  C14  C13  120.59  3.000
 7HG  H18  C15  C16  119.76  3.000
 7HG  H18  C15  C14  120.13  3.000
 7HG  C16  C15  C14  120.11  3.000
 7HG  H19  C16  C17  119.31  3.000
 7HG  H19  C16  C15  119.80  3.000
 7HG  C17  C16  C15  120.89  3.000
 7HG  H20  C17  C18  119.87  3.000
 7HG  H20  C17  C16  120.81  3.000
 7HG  C18  C17  C16  119.31  3.000
 7HG  O4   C18  C19  122.41  3.000
 7HG  C19  C18  C17  119.89  3.000
 7HG  O4   C18  C17  117.70  3.000
 7HG  H21  C19  C18  119.77  3.000
 7HG  H21  C19  C14  119.48  3.000
 7HG  C18  C19  C14  120.74  3.000
 7HG  H22  O4   C18  110.56  3.000
 7HG  H23  N4   C12  116.69  3.000
 7HG  H23  N4   C20  120.91  3.000
 7HG  C12  N4   C20  122.39  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
 7HG  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 7HG  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 7HG  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 7HG  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 7HG  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 7HG  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 7HG  CONST_07  C21  N1   C30  C1    180.00   0.0  0
 7HG  CONST_08  C12  C11  N2   C8    180.00   0.0  0
 7HG  CONST_09  C12  C11  N2   N3      0.00   0.0  0
 7HG  CONST_10  C12  N4   C20  C21   180.00   0.0  0
 7HG  CONST_11  C16  C15  C14  C13   180.00   0.0  0
 7HG  CONST_12  C18  C19  C14  C13   180.00   0.0  0
 7HG  CONST_13  O4   C18  C19  C14   180.00   0.0  0
 7HG  CONST_14  O4   C18  C17  C16   180.00   0.0  0
 7HG  CONST_15  O3   C11  N2   C8      0.00   0.0  0
 7HG  CONST_16  O3   C11  N2   N3    180.00   0.0  0
 7HG  CONST_17  C21  N1   C30  O6      0.00   0.0  0
 7HG  CONST_18  C12  N4   C20  O5      0.00   0.0  0
 7HG  CONST_19  H19  C16  C15  C14   180.00   0.0  0
 7HG  CONST_20  H20  C17  C16  C15   180.00   0.0  0
 7HG  CONST_21  H21  C19  C14  C15   180.00   0.0  0
 7HG  CONST_22  H18  C15  C16  C17   180.00   0.0  0
 7HG  CONST_23  H6   N1   C30  C1      0.00   0.0  0
 7HG  CONST_24  H23  N4   C20  C21     0.00   0.0  0
 7HG  Var_01    C28  C29  C5   C4   -178.43   0.0  0
 7HG  Var_02    C29  C28  C27  C26   172.83   0.0  0
 7HG  Var_03    C27  C28  C29  C5   -178.76  30.0  1
 7HG  Var_04    N2   C8   C7   C6    -50.48  30.0  1
 7HG  Var_05    N3   N2   C8   C7     -4.87  30.0  3
 7HG  Var_06    C9   C6   C7   C8     59.68  30.0  1
 7HG  Var_07    C9   N3   N2   C8     52.20  30.0  1
 7HG  Var_08    C26  C25  O1   C10    82.53  30.0  1
 7HG  Var_09    C27  C26  C25  O1   -102.61  30.0  1
 7HG  Var_10    C28  C27  C26  C25   157.49  30.0  1
 7HG  Var_11    C15  C14  C13  C12    91.60  30.0  3
 7HG  Var_12    H5   C5   C29  C28     0.11   0.0  0
 7HG  Var_13    H36  C27  C28  C29    -1.27   0.0  0
 7HG  Var_14    H48  C34  O8   C2    -49.64  30.0  3
 7HG  Var_15    H45  C33  O7   C4    176.58  30.0  3
 7HG  Var_16    H26  C23  C22  C21    63.98  30.0  3
 7HG  Var_17    H29  C24  C22  C21    54.79  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
 7HG  chir_01  C1   C2   C31  C30  negativ
 7HG  chir_02  C2   O8   C1   C3   negativ
 7HG  chir_03  C3   C2   C32  C4   negativ
 7HG  chir_04  C4   O7   C5   C3   negativ
 7HG  chir_05  C9   C10  C6   N3   positiv
 7HG  chir_06  C21  C20  N1   C22  negativ
 7HG  chir_07  C12  N4   C11  C13  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
 7HG  plan-1  C9   0.020
 7HG  plan-1  C10  0.020
 7HG  plan-1  O1   0.020
 7HG  plan-1  O2   0.020
 7HG  plan-2  C13  0.020
 7HG  plan-2  C14  0.020
 7HG  plan-2  C15  0.020
 7HG  plan-2  C16  0.020
 7HG  plan-2  C17  0.020
 7HG  plan-2  C18  0.020
 7HG  plan-2  C19  0.020
 7HG  plan-2  O4   0.020
 7HG  plan-2  H18  0.020
 7HG  plan-2  H19  0.020
 7HG  plan-2  H20  0.020
 7HG  plan-2  H21  0.020
 7HG  plan-3  C21  0.020
 7HG  plan-3  C20  0.020
 7HG  plan-3  O5   0.020
 7HG  plan-3  C12  0.020
 7HG  plan-3  N4   0.020
 7HG  plan-3  H23  0.020
 7HG  plan-4  C8   0.020
 7HG  plan-4  N2   0.020
 7HG  plan-4  N3   0.020
 7HG  plan-4  C11  0.020
 7HG  plan-4  C12  0.020
 7HG  plan-4  O3   0.020
 7HG  plan-5  C1   0.020
 7HG  plan-5  C30  0.020
 7HG  plan-5  O6   0.020
 7HG  plan-5  N1   0.020
 7HG  plan-5  C21  0.020
 7HG  plan-5  H6   0.020
 7HG  plan-6  C26  0.020
 7HG  plan-6  C27  0.020
 7HG  plan-6  C28  0.020
 7HG  plan-6  C29  0.020
 7HG  plan-6  H36  0.020
 7HG  plan-6  H37  0.020
 7HG  plan-7  C4   0.020
 7HG  plan-7  C5   0.020
 7HG  plan-7  C28  0.020
 7HG  plan-7  C29  0.020
 7HG  plan-7  H5   0.020
 7HG  plan-7  H38  0.020

