# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:34:09 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[C@@H](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
#
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
 HG8  HG8  (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one  ligand  76  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HG8
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
 HG8  O1   O  O     0  -0.473  -5.9756  -3.7593   0.4078
 HG8  C28  C  C     0   0.520  -4.9931  -3.0383   0.3870
 HG8  N    N  NT    0  -0.557  -3.7281  -3.5107   0.4435
 HG8  C    C  CH3   0  -0.561  -3.4815  -4.9355   0.5587
 HG8  C10  C  CH1   0  -0.201  -5.1954  -1.5293   0.3742
 HG8  C11  C  CH2   0  -0.438  -5.6286  -1.0821   1.7871
 HG8  C12  C  CH3   0  -0.675  -6.5571   0.1253   1.7938
 HG8  N2   N  NT    0  -0.511  -4.0564  -0.7932  -0.1514
 HG8  C4   C  CH2   0  -0.360  -4.2519   0.5233  -0.7268
 HG8  C5   C  CR5   0  -0.109  -3.6320   1.6602   0.0335
 HG8  S    S  S2    0   0.193  -3.2725   1.5712   1.7133
 HG8  C9   C  CR15  0  -0.535  -2.6655   3.1773   1.7302
 HG8  C7   C  CR5   0   0.190  -2.7353   3.7649   0.5046
 HG8  C8   C  CH3   0  -0.729  -2.2922   5.1594   0.1985
 HG8  C6   C  CR15  0  -0.260  -3.2898   2.8768  -0.4674
 HG8  C3   C  CR6   0   0.547  -2.8142  -1.3134  -0.0936
 HG8  C1   C  CR6   0   0.193  -2.6256  -2.6612   0.2899
 HG8  N3   N  N     0  -0.498  -1.7919  -0.5522  -0.4217
 HG8  C13  C  CR6   0   0.578  -0.5641  -1.0605  -0.2906
 HG8  N1   N  N     0  -0.475  -0.2737  -2.2810   0.1215
 HG8  C2   C  CR16  0  -0.099  -1.3193  -3.0729   0.3861
 HG8  N4   N  NH1   0  -0.754   0.4253  -0.1789  -0.6089
 HG8  C14  C  CR6   0   0.241   1.8071  -0.3209  -0.5193
 HG8  C27  C  CR16  0  -0.281   2.4920  -1.5232  -0.6460
 HG8  C26  C  CR16  0  -0.353   3.8792  -1.5620  -0.5705
 HG8  C19  C  CR6   0   0.214   4.6226  -0.4059  -0.3776
 HG8  C18  C  CR16  0  -0.482   3.9394   0.8050  -0.2617
 HG8  C15  C  CR6   0   0.352   2.5551   0.8576  -0.3279
 HG8  O    O  O2    0  -0.481   1.8252   1.9868  -0.2249
 HG8  C16  C  CH2   0  -0.182   2.4806   3.2344  -0.0558
 HG8  C17  C  CH3   0  -0.679   1.4227   4.3108  -0.0220
 HG8  C20  C  CH1   0  -0.348   6.1279  -0.4319  -0.3135
 HG8  C25  C  CH2   0  -0.411   6.7568  -0.8345  -1.6494
 HG8  C24  C  CH2   0  -0.275   8.2741  -0.8547  -1.5475
 HG8  N5   N  NT    0  -0.410   8.7232  -1.7450  -0.4944
 HG8  C23  C  CH3   0  -0.536  10.1656  -1.8285  -0.4574
 HG8  C22  C  CH2   0  -0.294   8.1854  -1.3507   0.7947
 HG8  C21  C  CH2   0  -0.427   6.6647  -1.3499   0.7857
 HG8  H1   H  HCH3  0   0.280  -4.4245  -5.4689   0.5546
 HG8  H2   H  HCH3  0   0.256  -2.8761  -5.2836  -0.2787
 HG8  H3   H  HCH3  0   0.258  -2.9583  -5.1616   1.4882
 HG8  H4   H  HCH1  0   0.287  -6.0317  -1.3707  -0.3128
 HG8  H5   H  HCH2  0   0.258  -6.1546  -1.9078   2.2693
 HG8  H6   H  HCH2  0   0.242  -4.7351  -0.8941   2.3873
 HG8  H7   H  HCH3  0   0.243  -6.8565   0.3643   2.8141
 HG8  H8   H  HCH3  0   0.226  -6.0992   1.0225   1.3802
 HG8  H9   H  HCH3  0   0.231  -7.4629  -0.0852   1.2232
 HG8  H10  H  HCH2  0   0.282  -3.8549   0.5418  -1.7448
 HG8  H11  H  HCH2  0   0.279  -5.3291   0.6753  -0.8128
 HG8  H12  H  HCR5  0   0.280  -2.2815   3.6010   2.6459
 HG8  H13  H  HCH3  0   0.245  -1.5393   5.1693  -0.5906
 HG8  H14  H  HCH3  0   0.243  -3.1268   5.7730  -0.1455
 HG8  H15  H  HCH3  0   0.241  -1.8609   5.6428   1.0739
 HG8  H16  H  HCR5  0   0.247  -3.4173   3.1400  -1.5101
 HG8  H17  H  HCR6  0   0.280  -1.0750  -4.0873   0.6779
 HG8  H18  H  HNH1  0   0.399   0.0865   0.7573  -0.7698
 HG8  H19  H  HCR6  0   0.265   1.9387  -2.4364  -0.8002
 HG8  H20  H  HCR6  0   0.237   4.3766  -2.5189  -0.6745
 HG8  H21  H  HCR6  0   0.270   4.5118   1.7118  -0.1083
 HG8  H22  H  HCH2  0   0.224   3.0595   3.2319   0.8739
 HG8  H23  H  HCH2  0   0.223   3.1806   3.4080  -0.8798
 HG8  H24  H  HCH3  0   0.234   0.8525   4.3328  -0.9509
 HG8  H25  H  HCH3  0   0.238   0.7261   4.1613   0.8031
 HG8  H26  H  HCH3  0   0.235   1.8966   5.2835   0.1053
 HG8  H27  H  HCH1  0   0.229   6.4694   0.5852  -0.0836
 HG8  H28  H  HCH2  0   0.216   6.3991  -1.8260  -1.9442
 HG8  H29  H  HCH2  0   0.231   6.4557  -0.1367  -2.4344
 HG8  H30  H  HCH2  0   0.230   8.7046  -1.1897  -2.4950
 HG8  H31  H  HCH2  0   0.180   8.6380   0.1774  -1.3848
 HG8  H33  H  HCH3  0   0.181  10.6504  -0.8638  -0.2364
 HG8  H34  H  HCH3  0   0.246  10.4795  -2.5415   0.3068
 HG8  H35  H  HCH3  0   0.242  10.5462  -2.1767  -1.4189
 HG8  H36  H  HCH2  0   0.250   8.5489  -2.0506   1.5512
 HG8  H37  H  HCH2  0   0.194   8.5479  -0.3492   1.0921
 HG8  H38  H  HCH2  0   0.243   6.2946  -1.0283   1.7618
 HG8  H39  H  HCH2  0   0.225   6.3071  -2.3722   0.6294

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
 HG8  C    N    single    1.451  0.020  1.451
 HG8  C12  C11  single    1.523  0.020  1.523
 HG8  O1   C28  double    1.219  0.020  1.219
 HG8  N    C28  single    1.351  0.020  1.351
 HG8  N    C1   single    1.400  0.020  1.400
 HG8  C28  C10  single    1.523  0.020  1.523
 HG8  C11  C10  single    1.544  0.020  1.544
 HG8  C2   C1   aromatic  1.373  0.020  1.373
 HG8  C2   N1   aromatic  1.338  0.020  1.338
 HG8  C1   C3   aromatic  1.414  0.020  1.414
 HG8  C10  N2   single    1.454  0.020  1.454
 HG8  N1   C13  aromatic  1.321  0.020  1.321
 HG8  C3   N2   single    1.348  0.020  1.348
 HG8  C3   N3   aromatic  1.316  0.020  1.316
 HG8  N2   C4   single    1.450  0.020  1.450
 HG8  C13  N3   aromatic  1.335  0.020  1.335
 HG8  C13  N4   single    1.363  0.020  1.363
 HG8  C27  C26  aromatic  1.390  0.020  1.390
 HG8  C27  C14  aromatic  1.390  0.020  1.390
 HG8  C4   C5   single    1.502  0.020  1.502
 HG8  C21  C22  single    1.521  0.020  1.521
 HG8  C21  C20  single    1.529  0.020  1.529
 HG8  C26  C19  aromatic  1.388  0.020  1.388
 HG8  N4   C14  single    1.392  0.020  1.392
 HG8  C14  C15  aromatic  1.409  0.020  1.409
 HG8  C22  N5   single    1.451  0.020  1.451
 HG8  N5   C23  single    1.445  0.020  1.445
 HG8  N5   C24  single    1.450  0.020  1.450
 HG8  C19  C20  single    1.507  0.020  1.507
 HG8  C19  C18  aromatic  1.395  0.020  1.395
 HG8  C15  C18  aromatic  1.387  0.020  1.387
 HG8  C15  O    single    1.348  0.020  1.348
 HG8  C5   C6   aromatic  1.360  0.020  1.360
 HG8  C5   S    aromatic  1.720  0.020  1.720
 HG8  C20  C25  single    1.530  0.020  1.530
 HG8  O    C16  single    1.419  0.020  1.419
 HG8  C25  C24  single    1.521  0.020  1.521
 HG8  C6   C7   aromatic  1.429  0.020  1.429
 HG8  S    C9   aromatic  1.717  0.020  1.717
 HG8  C16  C17  single    1.510  0.020  1.510
 HG8  C7   C9   aromatic  1.361  0.020  1.361
 HG8  C7   C8   single    1.495  0.020  1.495
 HG8  C    H1   single    0.970  0.020  1.090
 HG8  C    H2   single    0.970  0.020  1.090
 HG8  C    H3   single    0.970  0.020  1.090
 HG8  C10  H4   single    0.970  0.020  1.090
 HG8  C11  H5   single    0.970  0.020  1.090
 HG8  C11  H6   single    0.970  0.020  1.090
 HG8  C12  H7   single    0.970  0.020  1.090
 HG8  C12  H8   single    0.970  0.020  1.090
 HG8  C12  H9   single    0.970  0.020  1.090
 HG8  C4   H10  single    0.970  0.020  1.090
 HG8  C4   H11  single    0.970  0.020  1.090
 HG8  C9   H12  single    0.930  0.020  1.080
 HG8  C8   H13  single    0.970  0.020  1.090
 HG8  C8   H14  single    0.970  0.020  1.090
 HG8  C8   H15  single    0.970  0.020  1.090
 HG8  C6   H16  single    0.930  0.020  1.080
 HG8  C2   H17  single    0.930  0.020  1.080
 HG8  N4   H18  single    0.860  0.020  1.020
 HG8  C27  H19  single    0.930  0.020  1.080
 HG8  C26  H20  single    0.930  0.020  1.080
 HG8  C18  H21  single    0.930  0.020  1.080
 HG8  C16  H22  single    0.970  0.020  1.090
 HG8  C16  H23  single    0.970  0.020  1.090
 HG8  C17  H24  single    0.970  0.020  1.090
 HG8  C17  H25  single    0.970  0.020  1.090
 HG8  C17  H26  single    0.970  0.020  1.090
 HG8  C20  H27  single    0.970  0.020  1.090
 HG8  C25  H28  single    0.970  0.020  1.090
 HG8  C25  H29  single    0.970  0.020  1.090
 HG8  C24  H30  single    0.970  0.020  1.090
 HG8  C24  H31  single    0.970  0.020  1.090
 HG8  C23  H33  single    0.970  0.020  1.090
 HG8  C23  H34  single    0.970  0.020  1.090
 HG8  C23  H35  single    0.970  0.020  1.090
 HG8  C22  H36  single    0.970  0.020  1.090
 HG8  C22  H37  single    0.970  0.020  1.090
 HG8  C21  H38  single    0.970  0.020  1.090
 HG8  C21  H39  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
 HG8  C10  C28  N    118.11  3.000
 HG8  C10  C28  O1   118.64  3.000
 HG8  N    C28  O1   123.17  3.000
 HG8  C1   N    C    118.08  3.000
 HG8  C1   N    C28  121.35  3.000
 HG8  C    N    C28  120.38  3.000
 HG8  H3   C    H2   108.79  3.000
 HG8  H3   C    H1   108.59  3.000
 HG8  H2   C    H1   108.85  3.000
 HG8  H3   C    N    110.67  3.000
 HG8  H2   C    N    110.30  3.000
 HG8  H1   C    N    109.59  3.000
 HG8  H4   C10  N2   107.36  3.000
 HG8  H4   C10  C11  108.55  3.000
 HG8  N2   C10  C11  113.81  3.000
 HG8  H4   C10  C28  104.52  3.000
 HG8  N2   C10  C28  113.61  3.000
 HG8  C11  C10  C28  108.46  3.000
 HG8  H6   C11  H5   106.36  3.000
 HG8  H6   C11  C12  111.08  3.000
 HG8  H5   C11  C12  107.70  3.000
 HG8  H6   C11  C10  108.85  3.000
 HG8  H5   C11  C10  108.69  3.000
 HG8  C12  C11  C10  113.87  3.000
 HG8  H9   C12  H8   108.02  3.000
 HG8  H9   C12  H7   107.69  3.000
 HG8  H8   C12  H7   106.88  3.000
 HG8  H9   C12  C11  110.54  3.000
 HG8  H8   C12  C11  113.27  3.000
 HG8  H7   C12  C11  110.21  3.000
 HG8  C3   N2   C4   119.45  3.000
 HG8  C4   N2   C10  119.82  3.000
 HG8  C3   N2   C10  120.72  3.000
 HG8  H11  C4   H10  106.43  3.000
 HG8  H11  C4   C5   110.00  3.000
 HG8  H10  C4   C5   107.99  3.000
 HG8  H11  C4   N2   106.91  3.000
 HG8  H10  C4   N2   109.64  3.000
 HG8  C5   C4   N2   115.51  3.000
 HG8  C6   C5   S    110.70  3.000
 HG8  S    C5   C4   122.79  3.000
 HG8  C6   C5   C4   126.50  3.000
 HG8  C9   S    C5    92.01  3.000
 HG8  H12  C9   C7   127.78  3.000
 HG8  H12  C9   S    120.08  3.000
 HG8  C7   C9   S    112.14  3.000
 HG8  C6   C7   C8   123.75  3.000
 HG8  C8   C7   C9   124.89  3.000
 HG8  C6   C7   C9   111.36  3.000
 HG8  H15  C8   H14  107.86  3.000
 HG8  H15  C8   H13  107.71  3.000
 HG8  H14  C8   H13  107.14  3.000
 HG8  H15  C8   C7   111.52  3.000
 HG8  H14  C8   C7   111.24  3.000
 HG8  H13  C8   C7   111.17  3.000
 HG8  H16  C6   C7   123.35  3.000
 HG8  H16  C6   C5   122.86  3.000
 HG8  C7   C6   C5   113.78  3.000
 HG8  N3   C3   C1   121.02  3.000
 HG8  N3   C3   N2   118.81  3.000
 HG8  C1   C3   N2   120.16  3.000
 HG8  C2   C1   C3   115.58  3.000
 HG8  C3   C1   N    120.20  3.000
 HG8  C2   C1   N    124.02  3.000
 HG8  C13  N3   C3   118.00  3.000
 HG8  N4   C13  N1   120.74  3.000
 HG8  N4   C13  N3   113.47  3.000
 HG8  N1   C13  N3   125.78  3.000
 HG8  C2   N1   C13  115.90  3.000
 HG8  H17  C2   N1   115.54  3.000
 HG8  H17  C2   C1   120.94  3.000
 HG8  N1   C2   C1   123.52  3.000
 HG8  H18  N4   C14  116.00  3.000
 HG8  H18  N4   C13  113.19  3.000
 HG8  C14  N4   C13  129.77  3.000
 HG8  C15  C14  C27  118.32  3.000
 HG8  C15  C14  N4   116.78  3.000
 HG8  C27  C14  N4   124.87  3.000
 HG8  H19  C27  C26  119.74  3.000
 HG8  H19  C27  C14  119.51  3.000
 HG8  C26  C27  C14  120.74  3.000
 HG8  H20  C26  C19  120.21  3.000
 HG8  H20  C26  C27  118.53  3.000
 HG8  C19  C26  C27  121.26  3.000
 HG8  C20  C19  C18  120.04  3.000
 HG8  C18  C19  C26  118.18  3.000
 HG8  C20  C19  C26  121.77  3.000
 HG8  H21  C18  C15  120.16  3.000
 HG8  H21  C18  C19  118.66  3.000
 HG8  C15  C18  C19  121.18  3.000
 HG8  O    C15  C18  124.64  3.000
 HG8  O    C15  C14  115.05  3.000
 HG8  C18  C15  C14  120.31  3.000
 HG8  C16  O    C15  119.68  3.000
 HG8  H23  C16  H22  107.53  3.000
 HG8  H23  C16  C17  110.59  3.000
 HG8  H22  C16  C17  110.67  3.000
 HG8  H23  C16  O    110.17  3.000
 HG8  H22  C16  O    110.07  3.000
 HG8  C17  C16  O    107.81  3.000
 HG8  H26  C17  H25  108.17  3.000
 HG8  H26  C17  H24  108.00  3.000
 HG8  H25  C17  H24  108.27  3.000
 HG8  H26  C17  C16  109.54  3.000
 HG8  H25  C17  C16  111.53  3.000
 HG8  H24  C17  C16  111.22  3.000
 HG8  H27  C20  C21  107.25  3.000
 HG8  H27  C20  C25  107.38  3.000
 HG8  C21  C20  C25  108.98  3.000
 HG8  H27  C20  C19  107.69  3.000
 HG8  C25  C20  C19  112.20  3.000
 HG8  C21  C20  C19  113.05  3.000
 HG8  H29  C25  H28  107.15  3.000
 HG8  H29  C25  C24  109.36  3.000
 HG8  H28  C25  C24  109.39  3.000
 HG8  H29  C25  C20  110.24  3.000
 HG8  H28  C25  C20  109.83  3.000
 HG8  C24  C25  C20  110.79  3.000
 HG8  H31  C24  H30  106.49  3.000
 HG8  H31  C24  N5   111.35  3.000
 HG8  H30  C24  N5   108.62  3.000
 HG8  H31  C24  C25  109.00  3.000
 HG8  H30  C24  C25  109.81  3.000
 HG8  N5   C24  C25  111.45  3.000
 HG8  C22  N5   C23  111.26  3.000
 HG8  C23  N5   C24  111.29  3.000
 HG8  C22  N5   C24  111.31  3.000
 HG8  H35  C23  H34  107.95  3.000
 HG8  H35  C23  H33  107.61  3.000
 HG8  H34  C23  H33  107.76  3.000
 HG8  H35  C23  N5   110.12  3.000
 HG8  H34  C23  N5   110.05  3.000
 HG8  H33  C23  N5   113.18  3.000
 HG8  H37  C22  H36  106.55  3.000
 HG8  H37  C22  C21  109.20  3.000
 HG8  H36  C22  C21  109.69  3.000
 HG8  H37  C22  N5   111.31  3.000
 HG8  H36  C22  N5   108.52  3.000
 HG8  C21  C22  N5   111.43  3.000
 HG8  H39  C21  H38  106.97  3.000
 HG8  H39  C21  C22  109.10  3.000
 HG8  H38  C21  C22  109.49  3.000
 HG8  H39  C21  C20  110.08  3.000
 HG8  H38  C21  C20  110.28  3.000
 HG8  C22  C21  C20  110.83  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
 HG8  CONST_01  C9   C7   C6   C5     0.00   0.0  0
 HG8  CONST_02  C7   C9   S    C5     0.00   0.0  0
 HG8  CONST_03  C7   C6   C5   S      0.00   0.0  0
 HG8  CONST_04  C6   C7   C9   S      0.00   0.0  0
 HG8  CONST_05  C6   C5   S    C9     0.00   0.0  0
 HG8  CONST_06  N1   C2   C1   C3     0.00   0.0  0
 HG8  CONST_07  N1   C13  N3   C3     0.00   0.0  0
 HG8  CONST_08  C13  N1   C2   C1     0.00   0.0  0
 HG8  CONST_09  C13  N3   C3   C1     0.00   0.0  0
 HG8  CONST_10  C2   C1   C3   N3     0.00   0.0  0
 HG8  CONST_11  C2   N1   C13  N3     0.00   0.0  0
 HG8  CONST_12  C19  C26  C27  C14    0.00   0.0  0
 HG8  CONST_13  C19  C18  C15  C14    0.00   0.0  0
 HG8  CONST_14  C18  C19  C26  C27    0.00   0.0  0
 HG8  CONST_15  C18  C15  C14  C27    0.00   0.0  0
 HG8  CONST_16  C15  C14  C27  C26    0.00   0.0  0
 HG8  CONST_17  C15  C18  C19  C26    0.00   0.0  0
 HG8  CONST_18  C20  C19  C26  C27  180.00   0.0  0
 HG8  CONST_19  C20  C19  C18  C15  180.00   0.0  0
 HG8  CONST_20  C1   N    C28  C10    0.00   0.0  0
 HG8  CONST_21  C7   C6   C5   C4   180.00   0.0  0
 HG8  CONST_22  C9   S    C5   C4   180.00   0.0  0
 HG8  CONST_23  C8   C7   C6   C5   180.00   0.0  0
 HG8  CONST_24  C8   C7   C9   S    180.00   0.0  0
 HG8  CONST_25  N4   C13  N3   C3   180.00   0.0  0
 HG8  CONST_26  N4   C13  N1   C2   180.00   0.0  0
 HG8  CONST_27  C26  C27  C14  N4   180.00   0.0  0
 HG8  CONST_28  C18  C15  C14  N4   180.00   0.0  0
 HG8  CONST_29  O    C15  C14  C27  180.00   0.0  0
 HG8  CONST_30  O    C15  C18  C19  180.00   0.0  0
 HG8  CONST_31  C1   N    C28  O1   180.00   0.0  0
 HG8  CONST_32  C10  C28  N    C    180.00   0.0  0
 HG8  CONST_33  H17  C2   C1   N      0.00   0.0  0
 HG8  CONST_34  H12  C9   S    C5   180.00   0.0  0
 HG8  CONST_35  H16  C6   C5   S    180.00   0.0  0
 HG8  CONST_36  H20  C26  C27  C14  180.00   0.0  0
 HG8  CONST_37  H21  C18  C15  C14  180.00   0.0  0
 HG8  CONST_38  H19  C27  C26  C19  180.00   0.0  0
 HG8  CONST_39  C    N    C28  O1     0.00   0.0  0
 HG8  Var_01    C2   C1   N    C28  177.51  30.0  1
 HG8  Var_02    C1   C3   N2   C10    9.70  30.0  1
 HG8  Var_03    N5   C22  C21  C20  -56.90  30.0  1
 HG8  Var_04    N5   C24  C25  C20   56.92  30.0  1
 HG8  Var_05    C22  N5   C24  C25  -58.99  30.0  1
 HG8  Var_06    C21  C22  N5   C24   58.97  30.0  1
 HG8  Var_07    C5   C4   N2   C10  113.27  30.0  3
 HG8  Var_08    C6   C5   C4   N2   157.16  30.0  2
 HG8  Var_09    C14  N4   C13  N3   175.76  30.0  2
 HG8  Var_10    C27  C14  N4   C13   29.98  30.0  2
 HG8  Var_11    H1   C    N    C28    1.75  30.0  3
 HG8  Var_12    H13  C8   C7   C9   122.72  30.0  2
 HG8  Var_13    H33  C23  N5   C24   62.27  30.0  3
 HG8  Var_14    C17  C16  O    C15  177.99  30.0  3
 HG8  Var_15    H7   C12  C11  C10  177.73  30.0  3
 HG8  Var_16    H24  C17  C16  O    -60.58  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
 HG8  chir_01  C10  C28  C11  N2   negativ
 HG8  chir_02  C20  C21  C19  C25  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
 HG8  plan-1  C4   0.020
 HG8  plan-1  C5   0.020
 HG8  plan-1  S    0.020
 HG8  plan-1  C9   0.020
 HG8  plan-1  C7   0.020
 HG8  plan-1  C8   0.020
 HG8  plan-1  C6   0.020
 HG8  plan-1  H12  0.020
 HG8  plan-1  H16  0.020
 HG8  plan-2  N4   0.020
 HG8  plan-2  C14  0.020
 HG8  plan-2  C27  0.020
 HG8  plan-2  C26  0.020
 HG8  plan-2  C19  0.020
 HG8  plan-2  C18  0.020
 HG8  plan-2  C15  0.020
 HG8  plan-2  O    0.020
 HG8  plan-2  C20  0.020
 HG8  plan-2  H19  0.020
 HG8  plan-2  H20  0.020
 HG8  plan-2  H21  0.020
 HG8  plan-3  N    0.020
 HG8  plan-3  N2   0.020
 HG8  plan-3  C3   0.020
 HG8  plan-3  C1   0.020
 HG8  plan-3  N3   0.020
 HG8  plan-3  C13  0.020
 HG8  plan-3  N1   0.020
 HG8  plan-3  C2   0.020
 HG8  plan-3  N4   0.020
 HG8  plan-3  H17  0.020
 HG8  plan-4  O1   0.020
 HG8  plan-4  C28  0.020
 HG8  plan-4  N    0.020
 HG8  plan-4  C    0.020
 HG8  plan-4  C10  0.020
 HG8  plan-4  C1   0.020

