# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:52:28 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCC(=O)N[C@@H](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[C@H](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O
#
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
 HEK  HEK  '3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid'  ligand  74  45  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HEK
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
 HEK  C2   C  CH2    0  -0.369   -7.1474   0.5727   1.0424
 HEK  N2   N  NR5    0  -0.251   -5.8998  -0.3045  -2.8819
 HEK  C3   C  C      0   0.534   -7.1900   1.0566  -0.3949
 HEK  C5   C  CH2    0  -0.309   -7.2492  -0.3504  -3.3855
 HEK  O6   O  O      0  -0.596   -2.3618  -2.4757   3.7726
 HEK  C4   C  CH1    0  -0.215   -8.1432   0.6302  -2.5951
 HEK  C10  C  CR6    0  -0.036   -2.6552  -1.7125   1.5608
 HEK  C11  C  CR16   0  -0.405   -1.4101  -1.0983   1.5242
 HEK  C12  C  CR6    0   0.114   -1.0366  -0.2965   0.4481
 HEK  C13  C  CR16   0  -0.357   -1.9447  -0.0793  -0.5854
 HEK  N3   N  N      0  -0.320   -4.0108   0.5660  -2.5428
 HEK  C9   C  CR16   0  -0.395   -3.5400  -1.5012   0.5133
 HEK  C8   C  CR6    0   0.121   -3.2029  -0.6727  -0.5552
 HEK  C7   C  CR5    0   0.165   -4.1764  -0.4007  -1.6089
 HEK  O7   O  O      0  -0.353  -10.5139   0.3216  -2.4205
 HEK  N1   N  NH1    0  -0.636   -8.0675   0.4046  -1.1826
 HEK  C1   C  C      0   0.535   -5.4817   0.4735   2.8225
 HEK  O5   O  OC    -1  -0.585   -4.0493  -3.3176   2.5818
 HEK  C6   C  CR15   0  -0.105   -5.4042  -0.9761  -1.8294
 HEK  O4   O  O      0  -0.483   12.9760   1.5984   0.1410
 HEK  O3   O  O      0  -0.491    8.5817   0.9838  -1.7939
 HEK  N    N  NH1    0  -0.632   -5.8711   0.9050   1.6121
 HEK  C24  C  CH3    0  -0.781   -4.1116   0.9272   3.2579
 HEK  O    O  O      0  -0.507   -6.2008  -0.2161   3.5330
 HEK  O1   O  O      0  -0.466   -6.4843   1.9699  -0.7854
 HEK  N4   N  N      0  -0.082   -5.0524   0.6240  -3.2923
 HEK  N5   N  NR5    0  -0.263    2.2988   0.9863   0.7522
 HEK  N6   N  NH2    0  -0.783    4.2714  -1.2491   1.0500
 HEK  N8   N  NH1    0  -0.644   10.4005   1.2998  -0.5009
 HEK  N9   N  NH2    0  -0.798   13.6668   1.7418  -2.0037
 HEK  N10  N  N      0  -0.092    1.9240   1.4558  -0.4253
 HEK  N11  N  N      0  -0.324    0.7197   1.0615  -0.6433
 HEK  C14  C  CR5    0   0.157    0.2912   0.3120   0.3989
 HEK  C15  C  CR15   0  -0.091    1.3200   0.2570   1.3113
 HEK  C16  C  CH2    0  -0.309    3.6483   1.1877   1.2279
 HEK  C17  C  CH1    0  -0.246    4.5963   0.1103   0.6770
 HEK  C18  C  C      0   0.589    5.9981   0.4053   1.1954
 HEK  C19  C  CH2    0  -0.375    8.3043   0.8766   0.5911
 HEK  C20  C  C      0   0.531    9.1016   1.0593  -0.6900
 HEK  C21  C  CH2    0  -0.371   11.3175   1.4795  -1.5917
 HEK  C22  C  C      0   0.493   12.7346   1.6097  -1.0563
 HEK  C    C  C1     0   0.187   -9.5563   0.5398  -3.1127
 HEK  H1   H  HCH2   0   0.288   -7.9707   1.0502   1.5866
 HEK  H2   H  HCH2   0   0.268   -7.3252  -0.5040   1.0900
 HEK  H3   H  HCH2   0   0.307   -7.2373  -0.0919  -4.4430
 HEK  H4   H  HCH2   0   0.299   -7.6125  -1.3726  -3.2862
 HEK  H5   H  HCH1   0   0.319   -7.7965   1.6456  -2.8128
 HEK  H6   H  HCR6   0   0.235   -0.7272  -1.2562   2.3492
 HEK  H7   H  HCR6   0   0.248   -1.6704   0.5566  -1.4169
 HEK  H8   H  HCR6   0   0.233   -4.5133  -1.9735   0.5550
 HEK  H9   H  HNH1   0   0.412   -8.6001  -0.3603  -0.7952
 HEK  H11  H  HCR5   0   0.315   -5.9348  -1.7840  -1.3557
 HEK  H12  H  HNH1   0   0.400   -5.2597   1.4907   1.0659
 HEK  H13  H  HCH3   0   0.267   -4.2164   1.6910   4.0302
 HEK  H14  H  HCH3   0   0.265   -3.5662   0.0913   3.6915
 HEK  H15  H  HCH3   0   0.244   -3.5163   1.3406   2.4458
 HEK  H16  H  HNH2   0   0.353    4.1516  -1.3308   2.0524
 HEK  H17  H  HNH2   0   0.366    3.4113  -1.5528   0.6131
 HEK  H19  H  HNH1   0   0.406    6.6950   0.5662  -0.7150
 HEK  H20  H  HNH1   0   0.408   10.7793   1.3525   0.4338
 HEK  H21  H  HNH2   0   0.414   13.4381   1.7397  -2.9831
 HEK  H22  H  HNH2   0   0.409   14.6385   1.8305  -1.7549
 HEK  H23  H  HCR5   0   0.311    1.4262  -0.2096   2.2762
 HEK  H24  H  HCH2   0   0.293    3.9657   2.1841   0.9202
 HEK  H25  H  HCH2   0   0.283    3.6306   1.1594   2.3167
 HEK  H26  H  HCH1   0   0.280    4.5805   0.1714  -0.4142
 HEK  H27  H  HCH2   0   0.284    8.3990   1.7745   1.2087
 HEK  H28  H  HCH2   0   0.283    8.7369   0.0521   1.1658
 HEK  H29  H  HCH2   0   0.283   11.2716   0.6337  -2.2832
 HEK  H30  H  HCH2   0   0.283   11.0767   2.3756  -2.1719
 HEK  H31  H  H      0   0.222   -9.6460   0.6940  -4.2005
 HEK  O2   O  O      0  -0.500    6.2278   0.4307   2.3978
 HEK  N7   N  NH1    0  -0.643    6.9298   0.6178   0.2650
 HEK  C23  C  C      0   0.414   -3.0591  -2.5825   2.7446

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
 HEK  O1   C3   double    1.218  0.020  1.218
 HEK  C2   C3   single    1.517  0.020  1.517
 HEK  C2   N    single    1.437  0.020  1.437
 HEK  C3   N1   single    1.347  0.020  1.347
 HEK  O    C1   double    1.224  0.020  1.224
 HEK  N    C1   single    1.343  0.020  1.343
 HEK  C1   C24  single    1.507  0.020  1.507
 HEK  N1   C4   single    1.432  0.020  1.432
 HEK  C4   C    single    1.508  0.020  1.508
 HEK  C4   C5   single    1.544  0.020  1.544
 HEK  N4   N3   aromatic  1.285  0.020  1.285
 HEK  N4   N2   aromatic  1.322  0.020  1.322
 HEK  C    O7   double    1.202  0.020  1.202
 HEK  C5   N2   single    1.441  0.020  1.441
 HEK  N3   C7   aromatic  1.354  0.020  1.354
 HEK  N2   C6   aromatic  1.343  0.020  1.343
 HEK  O6   C23  deloc     1.247  0.020  1.247
 HEK  C7   C6   aromatic  1.374  0.020  1.374
 HEK  C7   C8   single    1.460  0.020  1.460
 HEK  C9   C8   aromatic  1.393  0.020  1.393
 HEK  C9   C10  aromatic  1.387  0.020  1.387
 HEK  C23  C10  single    1.524  0.020  1.524
 HEK  C23  O5   deloc     1.244  0.020  1.244
 HEK  C8   C13  aromatic  1.391  0.020  1.391
 HEK  C10  C11  aromatic  1.389  0.020  1.389
 HEK  C13  C12  aromatic  1.393  0.020  1.393
 HEK  C11  C12  aromatic  1.393  0.020  1.393
 HEK  C12  C14  single    1.461  0.020  1.461
 HEK  C14  N11  aromatic  1.353  0.020  1.353
 HEK  C14  C15  aromatic  1.376  0.020  1.376
 HEK  N11  N10  aromatic  1.286  0.020  1.286
 HEK  C15  N5   aromatic  1.343  0.020  1.343
 HEK  N10  N5   aromatic  1.322  0.020  1.322
 HEK  N5   C16  single    1.445  0.020  1.445
 HEK  C16  C17  single    1.537  0.020  1.537
 HEK  N6   C17  single    1.447  0.020  1.447
 HEK  C17  C18  single    1.523  0.020  1.523
 HEK  C18  O2   double    1.224  0.020  1.224
 HEK  C18  N7   single    1.334  0.020  1.334
 HEK  N7   C19  single    1.436  0.020  1.436
 HEK  C19  C20  single    1.520  0.020  1.520
 HEK  C20  O3   double    1.222  0.020  1.222
 HEK  C20  N8   single    1.334  0.020  1.334
 HEK  N8   C21  single    1.436  0.020  1.436
 HEK  C21  C22  single    1.520  0.020  1.520
 HEK  C22  O4   double    1.221  0.020  1.221
 HEK  C22  N9   single    1.336  0.020  1.336
 HEK  C2   H1   single    0.970  0.020  1.090
 HEK  C2   H2   single    0.970  0.020  1.090
 HEK  C5   H3   single    0.970  0.020  1.090
 HEK  C5   H4   single    0.970  0.020  1.090
 HEK  C4   H5   single    0.970  0.020  1.090
 HEK  C11  H6   single    0.930  0.020  1.080
 HEK  C13  H7   single    0.930  0.020  1.080
 HEK  C9   H8   single    0.930  0.020  1.080
 HEK  N1   H9   single    0.860  0.020  1.020
 HEK  C6   H11  single    0.930  0.020  1.080
 HEK  N    H12  single    0.860  0.020  1.020
 HEK  C24  H13  single    0.970  0.020  1.090
 HEK  C24  H14  single    0.970  0.020  1.090
 HEK  C24  H15  single    0.970  0.020  1.090
 HEK  N6   H16  single    0.890  0.020  1.040
 HEK  N6   H17  single    0.890  0.020  1.040
 HEK  N7   H19  single    0.860  0.020  1.020
 HEK  N8   H20  single    0.860  0.020  1.020
 HEK  N9   H21  single    0.860  0.020  1.020
 HEK  N9   H22  single    0.860  0.020  1.020
 HEK  C15  H23  single    0.930  0.020  1.080
 HEK  C16  H24  single    0.970  0.020  1.090
 HEK  C16  H25  single    0.970  0.020  1.090
 HEK  C17  H26  single    0.970  0.020  1.090
 HEK  C19  H27  single    0.970  0.020  1.090
 HEK  C19  H28  single    0.970  0.020  1.090
 HEK  C21  H29  single    0.970  0.020  1.090
 HEK  C21  H30  single    0.970  0.020  1.090
 HEK  C    H31  single    0.930  0.020  1.080

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
 HEK  H2   C2   H1   106.58  3.000
 HEK  H2   C2   N    110.81  3.000
 HEK  H1   C2   N    111.69  3.000
 HEK  H2   C2   C3   110.56  3.000
 HEK  H1   C2   C3   108.08  3.000
 HEK  N    C2   C3   109.08  3.000
 HEK  N4   N2   C6   110.96  3.000
 HEK  C6   N2   C5   127.11  3.000
 HEK  N4   N2   C5   120.93  3.000
 HEK  O1   C3   N1   123.54  3.000
 HEK  N1   C3   C2   114.69  3.000
 HEK  O1   C3   C2   121.77  3.000
 HEK  H4   C5   H3   108.36  3.000
 HEK  H4   C5   C4   110.86  3.000
 HEK  H3   C5   C4   110.65  3.000
 HEK  H4   C5   N2   108.08  3.000
 HEK  H3   C5   N2   108.76  3.000
 HEK  C4   C5   N2   110.06  3.000
 HEK  H5   C4   C    106.51  3.000
 HEK  H5   C4   N1   108.99  3.000
 HEK  C    C4   N1   112.25  3.000
 HEK  H5   C4   C5   107.69  3.000
 HEK  C    C4   C5   109.20  3.000
 HEK  N1   C4   C5   111.96  3.000
 HEK  C23  C10  C9   120.30  3.000
 HEK  C23  C10  C11  120.71  3.000
 HEK  C9   C10  C11  118.98  3.000
 HEK  H6   C11  C12  120.24  3.000
 HEK  H6   C11  C10  118.74  3.000
 HEK  C12  C11  C10  121.02  3.000
 HEK  C14  C12  C13  120.16  3.000
 HEK  C14  C12  C11  120.62  3.000
 HEK  C13  C12  C11  119.22  3.000
 HEK  H7   C13  C8   119.77  3.000
 HEK  H7   C13  C12  119.77  3.000
 HEK  C8   C13  C12  120.46  3.000
 HEK  N4   N3   C7   109.60  3.000
 HEK  H8   C9   C8   120.43  3.000
 HEK  H8   C9   C10  118.54  3.000
 HEK  C8   C9   C10  121.02  3.000
 HEK  C7   C8   C9   120.19  3.000
 HEK  C9   C8   C13  119.27  3.000
 HEK  C7   C8   C13  120.52  3.000
 HEK  C6   C7   C8   129.33  3.000
 HEK  C8   C7   N3   123.30  3.000
 HEK  C6   C7   N3   107.31  3.000
 HEK  H9   N1   C4   118.03  3.000
 HEK  H9   N1   C3   119.07  3.000
 HEK  C4   N1   C3   122.32  3.000
 HEK  O    C1   C24  122.41  3.000
 HEK  C24  C1   N    115.29  3.000
 HEK  O    C1   N    122.28  3.000
 HEK  H11  C6   C7   133.18  3.000
 HEK  H11  C6   N2   122.56  3.000
 HEK  C7   C6   N2   104.25  3.000
 HEK  H12  N    C1   119.96  3.000
 HEK  H12  N    C2   117.30  3.000
 HEK  C1   N    C2   122.74  3.000
 HEK  H15  C24  H14  108.35  3.000
 HEK  H15  C24  H13  108.34  3.000
 HEK  H14  C24  H13  107.68  3.000
 HEK  H15  C24  C1   113.32  3.000
 HEK  H14  C24  C1   109.84  3.000
 HEK  H13  C24  C1   109.14  3.000
 HEK  N3   N4   N2   107.87  3.000
 HEK  C16  N5   C15  128.28  3.000
 HEK  C16  N5   N10  120.56  3.000
 HEK  C15  N5   N10  110.93  3.000
 HEK  H17  N6   H16  107.62  3.000
 HEK  H17  N6   C17  111.21  3.000
 HEK  H16  N6   C17  110.95  3.000
 HEK  H20  N8   C21  117.18  3.000
 HEK  H20  N8   C20  120.37  3.000
 HEK  C21  N8   C20  122.44  3.000
 HEK  H22  N9   H21  117.40  3.000
 HEK  H22  N9   C22  120.46  3.000
 HEK  H21  N9   C22  122.13  3.000
 HEK  N11  N10  N5   107.92  3.000
 HEK  C14  N11  N10  109.62  3.000
 HEK  C15  C14  N11  107.22  3.000
 HEK  C15  C14  C12  129.81  3.000
 HEK  N11  C14  C12  122.97  3.000
 HEK  H23  C15  C14  133.23  3.000
 HEK  H23  C15  N5   122.45  3.000
 HEK  C14  C15  N5   104.31  3.000
 HEK  H25  C16  H24  108.10  3.000
 HEK  H25  C16  C17  110.49  3.000
 HEK  H24  C16  C17  111.09  3.000
 HEK  H25  C16  N5   108.08  3.000
 HEK  H24  C16  N5   107.84  3.000
 HEK  C17  C16  N5   111.12  3.000
 HEK  H26  C17  C18  110.01  3.000
 HEK  H26  C17  C16  108.04  3.000
 HEK  C18  C17  C16  108.05  3.000
 HEK  H26  C17  N6   107.85  3.000
 HEK  C18  C17  N6   107.51  3.000
 HEK  C16  C17  N6   115.32  3.000
 HEK  C17  C18  N7   115.87  3.000
 HEK  N7   C18  O2   123.41  3.000
 HEK  C17  C18  O2   120.72  3.000
 HEK  H28  C19  H27  106.72  3.000
 HEK  H28  C19  C20  109.02  3.000
 HEK  H27  C19  C20  109.38  3.000
 HEK  H28  C19  N7   111.21  3.000
 HEK  H27  C19  N7   111.03  3.000
 HEK  C20  C19  N7   109.41  3.000
 HEK  C19  C20  N8   114.38  3.000
 HEK  N8   C20  O3   123.57  3.000
 HEK  C19  C20  O3   122.04  3.000
 HEK  H30  C21  H29  106.79  3.000
 HEK  H30  C21  C22  108.76  3.000
 HEK  H29  C21  C22  109.15  3.000
 HEK  H30  C21  N8   111.38  3.000
 HEK  H29  C21  N8   110.90  3.000
 HEK  C22  C21  N8   109.77  3.000
 HEK  C21  C22  N9   114.15  3.000
 HEK  N9   C22  O4   123.93  3.000
 HEK  C21  C22  O4   121.91  3.000
 HEK  H31  C    O7   121.94  3.000
 HEK  H31  C    C4   114.00  3.000
 HEK  O7   C    C4   124.07  3.000
 HEK  H19  N7   C19  116.90  3.000
 HEK  H19  N7   C18  120.45  3.000
 HEK  C19  N7   C18  122.61  3.000
 HEK  O5   C23  C10  116.54  3.000
 HEK  O5   C23  O6   127.14  3.000
 HEK  C10  C23  O6   116.32  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
 HEK  CONST_01  C7   N3   N4   N2      0.00   0.0  0
 HEK  CONST_02  N3   C7   C6   N2      0.00   0.0  0
 HEK  CONST_03  C8   C7   C6   N2    180.00   0.0  0
 HEK  CONST_04  C7   C8   C9   C10   180.00   0.0  0
 HEK  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 HEK  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 HEK  CONST_07  C14  C12  C11  C10   180.00   0.0  0
 HEK  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 HEK  CONST_09  C8   C13  C12  C11     0.00   0.0  0
 HEK  CONST_10  N11  C14  C12  C11   180.00   0.0  0
 HEK  CONST_11  C15  C14  C12  C11     0.00   0.0  0
 HEK  CONST_12  C7   C8   C13  C12   180.00   0.0  0
 HEK  CONST_13  C9   C8   C13  C12     0.00   0.0  0
 HEK  CONST_14  C9   C10  C11  C12     0.00   0.0  0
 HEK  CONST_15  N10  N11  C14  C12   180.00   0.0  0
 HEK  CONST_16  N5   C15  C14  C12   180.00   0.0  0
 HEK  CONST_17  N3   C7   C8   C13     0.00   0.0  0
 HEK  CONST_18  C6   C7   C8   C13   180.00   0.0  0
 HEK  CONST_19  N11  C14  C12  C13     0.00   0.0  0
 HEK  CONST_20  C15  C14  C12  C13   180.00   0.0  0
 HEK  CONST_21  C6   N2   N4   N3      0.00   0.0  0
 HEK  CONST_22  C9   C8   C7   N3    180.00   0.0  0
 HEK  CONST_23  C6   C7   C8   C9      0.00   0.0  0
 HEK  CONST_24  N4   N3   C7   C8    180.00   0.0  0
 HEK  CONST_25  C14  C12  C13  C8    180.00   0.0  0
 HEK  CONST_26  N4   N2   C6   C7      0.00   0.0  0
 HEK  CONST_27  N4   N3   C7   C6      0.00   0.0  0
 HEK  CONST_28  N11  C14  C15  N5      0.00   0.0  0
 HEK  CONST_29  C14  N11  N10  N5      0.00   0.0  0
 HEK  CONST_30  C15  C14  N11  N10     0.00   0.0  0
 HEK  CONST_31  C14  C15  N5   N10     0.00   0.0  0
 HEK  CONST_32  C15  N5   N10  N11     0.00   0.0  0
 HEK  CONST_33  N3   N4   N2   C5    180.00   0.0  0
 HEK  CONST_34  C7   C6   N2   C5    180.00   0.0  0
 HEK  CONST_35  C23  C10  C11  C12   180.00   0.0  0
 HEK  CONST_36  C23  C10  C9   C8    180.00   0.0  0
 HEK  CONST_37  C16  N5   N10  N11   180.00   0.0  0
 HEK  CONST_38  C16  N5   C15  C14   180.00   0.0  0
 HEK  CONST_39  H8   C9   C10  C11   180.00   0.0  0
 HEK  CONST_40  H7   C13  C12  C11   180.00   0.0  0
 HEK  CONST_41  H23  C15  C14  C12     0.00   0.0  0
 HEK  CONST_42  H6   C11  C12  C13   180.00   0.0  0
 HEK  CONST_43  H11  C6   C7   N3    180.00   0.0  0
 HEK  CONST_44  C4   N1   C3   C2    180.00   0.0  0
 HEK  CONST_45  O    C1   N    C2      0.00   0.0  0
 HEK  CONST_46  C24  C1   N    C2    180.00   0.0  0
 HEK  CONST_47  O1   C3   N1   C4      0.00   0.0  0
 HEK  CONST_48  C21  N8   C20  O3      0.00   0.0  0
 HEK  CONST_49  C19  N7   C18  O2      0.00   0.0  0
 HEK  CONST_50  C19  N7   C18  C17   180.00   0.0  0
 HEK  CONST_51  C21  N8   C20  C19   180.00   0.0  0
 HEK  CONST_52  H9   N1   C3   C2      0.00   0.0  0
 HEK  CONST_53  H21  N9   C22  O4    180.00   0.0  0
 HEK  CONST_54  H22  N9   C22  O4      0.00   0.0  0
 HEK  CONST_55  H20  N8   C20  O3    180.00   0.0  0
 HEK  CONST_56  H19  N7   C18  O2    180.00   0.0  0
 HEK  CONST_57  H12  N    C1   C24     0.00   0.0  0
 HEK  Var_01    C9   C10  C23  O6   -163.62  30.0  2
 HEK  Var_02    N4   N2   C5   C4    -83.42  30.0  2
 HEK  Var_03    C17  C16  N5   N10   -84.38  30.0  2
 HEK  Var_04    C1   N    C2   C3   -172.35  30.0  3
 HEK  Var_05    N    C2   C3   N1    156.22  30.0  2
 HEK  Var_06    N8   C21  C22  O4     -2.18  30.0  2
 HEK  Var_07    N7   C19  C20  O3      0.03  30.0  1
 HEK  Var_08    C20  C19  N7   C18   179.42  30.0  3
 HEK  Var_09    C22  C21  N8   C20  -174.90  30.0  3
 HEK  Var_10    H13  C24  C1   N     106.68  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
 HEK  chir_01  C4   N1   C   C5   positiv
 HEK  chir_02  C17  C16  N6  C18  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
 HEK  plan-1   N2   0.020
 HEK  plan-1   C5   0.020
 HEK  plan-1   N3   0.020
 HEK  plan-1   C8   0.020
 HEK  plan-1   C7   0.020
 HEK  plan-1   C6   0.020
 HEK  plan-1   N4   0.020
 HEK  plan-1   H11  0.020
 HEK  plan-2   O6   0.020
 HEK  plan-2   C10  0.020
 HEK  plan-2   O5   0.020
 HEK  plan-2   C23  0.020
 HEK  plan-3   C4   0.020
 HEK  plan-3   O7   0.020
 HEK  plan-3   C    0.020
 HEK  plan-3   H31  0.020
 HEK  plan-4   C12  0.020
 HEK  plan-4   N5   0.020
 HEK  plan-4   N10  0.020
 HEK  plan-4   N11  0.020
 HEK  plan-4   C14  0.020
 HEK  plan-4   C15  0.020
 HEK  plan-4   C16  0.020
 HEK  plan-4   H23  0.020
 HEK  plan-5   C10  0.020
 HEK  plan-5   C11  0.020
 HEK  plan-5   C12  0.020
 HEK  plan-5   C13  0.020
 HEK  plan-5   C9   0.020
 HEK  plan-5   C8   0.020
 HEK  plan-5   C7   0.020
 HEK  plan-5   C14  0.020
 HEK  plan-5   H6   0.020
 HEK  plan-5   H7   0.020
 HEK  plan-5   H8   0.020
 HEK  plan-5   C23  0.020
 HEK  plan-6   C2   0.020
 HEK  plan-6   C3   0.020
 HEK  plan-6   C4   0.020
 HEK  plan-6   N1   0.020
 HEK  plan-6   O1   0.020
 HEK  plan-6   H9   0.020
 HEK  plan-7   C2   0.020
 HEK  plan-7   C1   0.020
 HEK  plan-7   N    0.020
 HEK  plan-7   C24  0.020
 HEK  plan-7   O    0.020
 HEK  plan-7   H12  0.020
 HEK  plan-8   C17  0.020
 HEK  plan-8   C18  0.020
 HEK  plan-8   C19  0.020
 HEK  plan-8   H19  0.020
 HEK  plan-8   O2   0.020
 HEK  plan-8   N7   0.020
 HEK  plan-9   O3   0.020
 HEK  plan-9   N8   0.020
 HEK  plan-9   C19  0.020
 HEK  plan-9   C20  0.020
 HEK  plan-9   C21  0.020
 HEK  plan-9   H20  0.020
 HEK  plan-10  O4   0.020
 HEK  plan-10  N9   0.020
 HEK  plan-10  C21  0.020
 HEK  plan-10  C22  0.020
 HEK  plan-10  H21  0.020
 HEK  plan-10  H22  0.020

