# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 10:03:09 2021
#   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  75  45  .  2021-08-11  2022-11-17
;
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  -0.397  23.0207  68.0119   9.5233
 HEK  N2   N  NR5   0  -0.270  26.4319  64.9800  13.1830
 HEK  C3   C  C     0   0.539  23.8106  66.8065  10.0075
 HEK  C5   C  CH2   0  -0.299  25.5110  65.9979  12.7217
 HEK  O6   O  O     0  -0.434  30.8858  59.6381  14.2963
 HEK  C4   C  CH1   0  -0.216  24.3468  65.4019  11.9322
 HEK  C10  C  CR6   0  -0.034  29.9216  61.1020  15.9033
 HEK  C11  C  CR16  0  -0.379  29.8138  61.4480  17.2455
 HEK  C12  C  CR6   0   0.124  29.0042  62.5142  17.6285
 HEK  C13  C  CR16  0  -0.387  28.3078  63.2214  16.6530
 HEK  N3   N  N     0  -0.317  27.8408  63.4265  12.9668
 HEK  C9   C  CR16  0  -0.324  29.2219  61.8155  14.9374
 HEK  C8   C  CR6   0   0.121  28.4084  62.8820  15.3065
 HEK  C7   C  CR5   0   0.156  27.6807  63.6406  14.2933
 HEK  O7   O  O     0  -0.353  23.5940  64.2834  13.9208
 HEK  N1   N  NH1   0  -0.636  23.5822  66.4327  11.2846
 HEK  C1   C  C     0   0.514  23.5611  69.6819  11.1952
 HEK  O5   O  OH1   0  -0.593  31.3898  59.3555  16.4491
 HEK  C6   C  CR15  0  -0.054  26.7585  64.6500  14.4399
 HEK  O4   O  O     0  -0.483  27.4070  61.0103  29.1947
 HEK  O3   O  O     0  -0.482  28.6450  59.3724  26.5666
 HEK  N    N  NH1   0  -0.639  22.6355  68.9295  10.5597
 HEK  C24  C  CH3   0  -0.776  23.0172  70.7222  12.1364
 HEK  O    O  O     0  -0.482  24.7552  69.5209  10.9945
 HEK  O1   O  O     0  -0.478  24.5538  66.2017   9.2563
 HEK  N4   N  N     0  -0.087  27.0908  64.2365  12.3102
 HEK  N5   N  NR5   0  -0.256  29.0971  63.1524  21.1499
 HEK  N6   N  NH2   0  -0.767  27.5417  61.5874  22.9511
 HEK  N8   N  NH1   0  -0.624  29.8098  59.8237  28.4355
 HEK  N9   N  NH2   0  -0.802  26.5243  58.9866  29.6711
 HEK  N10  N  N     0  -0.081  28.1003  63.9223  20.7519
 HEK  N11  N  N     0  -0.328  27.9697  63.7779  19.4817
 HEK  C14  C  CR5   0   0.160  28.8874  62.8901  19.0343
 HEK  C15  C  CR15  0  -0.073  29.6247  62.4776  20.1190
 HEK  C16  C  CH2   0  -0.292  29.4445  63.0546  22.5486
 HEK  C17  C  CH1   0  -0.255  28.9641  61.7333  23.1520
 HEK  C18  C  C     0   0.558  29.3661  61.7256  24.6274
 HEK  C19  C  CH2   0  -0.429  30.6852  60.6386  26.3392
 HEK  C20  C  C     0   0.548  29.6021  59.8924  27.1123
 HEK  C21  C  CH2   0  -0.413  28.8963  59.1256  29.2909
 HEK  C22  C  C     0   0.508  27.5346  59.8098  29.3610
 HEK  C    C  C1    0   0.188  23.4089  64.5581  12.7655
 HEK  H1   H  HCH2  0   0.276  23.6208  68.5033   8.7555
 HEK  H2   H  HCH2  0   0.303  22.1141  67.6455   9.0398
 HEK  H3   H  HCH2  0   0.304  26.0560  66.6960  12.0872
 HEK  H4   H  HCH2  0   0.289  25.1574  66.5452  13.5933
 HEK  H5   H  HCH1  0   0.311  24.7386  64.7439  11.1487
 HEK  H6   H  HCR6  0   0.266  30.3538  60.8890  17.9976
 HEK  H7   H  HCR6  0   0.256  27.6902  64.0575  16.9555
 HEK  H8   H  HCR6  0   0.266  29.3076  61.5390  13.8956
 HEK  H9   H  HNH1  0   0.413  22.9979  67.0241  11.8567
 HEK  H10  H  HOH1  0   0.490  31.9224  58.6219  16.1074
 HEK  H11  H  HCR5  0   0.313  26.3272  65.1348  15.2984
 HEK  H12  H  HNH1  0   0.415  21.6565  69.1151  10.7018
 HEK  H13  H  HCH3  0   0.265  23.7079  70.8783  12.9618
 HEK  H14  H  HCH3  0   0.275  22.9150  71.6686  11.6023
 HEK  H15  H  HCH3  0   0.256  22.0390  70.4589  12.5357
 HEK  H16  H  HNH2  0   0.361  27.2428  60.6645  23.2393
 HEK  H17  H  HNH2  0   0.349  27.0378  62.2506  23.5279
 HEK  H19  H  HNH1  0   0.410  30.6418  60.1824  24.2884
 HEK  H20  H  HNH1  0   0.409  30.6067  60.2809  28.8456
 HEK  H21  H  HNH2  0   0.402  25.5918  59.3447  29.7974
 HEK  H22  H  HNH2  0   0.407  26.6527  57.9934  29.7591
 HEK  H23  H  HCR5  0   0.316  30.4559  61.8016  20.2264
 HEK  H24  H  HCH2  0   0.295  30.5252  63.1544  22.6490
 HEK  H25  H  HCH2  0   0.287  28.9782  63.8999  23.0532
 HEK  H26  H  HCH1  0   0.275  29.4628  60.9112  22.6303
 HEK  H27  H  HCH2  0   0.305  31.6035  60.0500  26.3632
 HEK  H28  H  HCH2  0   0.280  30.9070  61.5879  26.8301
 HEK  H29  H  HCH2  0   0.265  28.7899  58.0825  28.9839
 HEK  H30  H  HCH2  0   0.301  29.3163  59.1153  30.2978
 HEK  H31  H  H     0   0.228  22.5194  64.2070  12.2155
 HEK  C23  C  C     0   0.543  30.7708  59.9684  15.4516
 HEK  O2   O  O     0  -0.488  28.8464  62.4921  25.4244
 HEK  N7   N  NH1   0  -0.621  30.3199  60.8485  24.9707

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    1.217  0.020  1.217
 HEK  C2   C3   single    1.520  0.020  1.520
 HEK  C2   N    single    1.437  0.020  1.437
 HEK  C3   N1   single    1.350  0.020  1.350
 HEK  O    C1   double    1.221  0.020  1.221
 HEK  N    C1   single    1.352  0.020  1.352
 HEK  C1   C24  single    1.505  0.020  1.505
 HEK  N1   C4   single    1.437  0.020  1.437
 HEK  C4   C    single    1.512  0.020  1.512
 HEK  C4   C5   single    1.528  0.020  1.528
 HEK  N4   N3   aromatic  1.284  0.020  1.284
 HEK  N4   N2   aromatic  1.322  0.020  1.322
 HEK  C    O7   double    1.202  0.020  1.202
 HEK  C5   N2   single    1.448  0.020  1.448
 HEK  N3   C7   aromatic  1.353  0.020  1.353
 HEK  N2   C6   aromatic  1.340  0.020  1.340
 HEK  O6   C23  double    1.207  0.020  1.207
 HEK  C7   C6   aromatic  1.375  0.020  1.375
 HEK  C7   C8   single    1.460  0.020  1.460
 HEK  C9   C8   aromatic  1.391  0.020  1.391
 HEK  C9   C10  aromatic  1.390  0.020  1.390
 HEK  C23  C10  single    1.487  0.020  1.487
 HEK  C23  O5   single    1.324  0.020  1.324
 HEK  C8   C13  aromatic  1.392  0.020  1.392
 HEK  C10  C11  aromatic  1.390  0.020  1.390
 HEK  C13  C12  aromatic  1.392  0.020  1.392
 HEK  C11  C12  aromatic  1.392  0.020  1.392
 HEK  C12  C14  single    1.460  0.020  1.460
 HEK  C14  N11  aromatic  1.353  0.020  1.353
 HEK  C14  C15  aromatic  1.375  0.020  1.375
 HEK  N11  N10  aromatic  1.285  0.020  1.285
 HEK  C15  N5   aromatic  1.340  0.020  1.340
 HEK  N10  N5   aromatic  1.321  0.020  1.321
 HEK  N5   C16  single    1.445  0.020  1.445
 HEK  C16  C17  single    1.530  0.020  1.530
 HEK  N6   C17  single    1.444  0.020  1.444
 HEK  C17  C18  single    1.529  0.020  1.529
 HEK  C18  O2   double    1.222  0.020  1.222
 HEK  C18  N7   single    1.340  0.020  1.340
 HEK  N7   C19  single    1.432  0.020  1.432
 HEK  C19  C20  single    1.526  0.020  1.526
 HEK  C20  O3   double    1.218  0.020  1.218
 HEK  C20  N8   single    1.341  0.020  1.341
 HEK  N8   C21  single    1.433  0.020  1.433
 HEK  C21  C22  single    1.526  0.020  1.526
 HEK  C22  O4   double    1.219  0.020  1.219
 HEK  C22  N9   single    1.340  0.020  1.340
 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  O5   H10  single    0.850  0.020  0.980
 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   107.24  3.000
 HEK  H2   C2   N    108.14  3.000
 HEK  H1   C2   N    111.55  3.000
 HEK  H2   C2   C3   107.85  3.000
 HEK  H1   C2   C3   107.18  3.000
 HEK  N    C2   C3   114.58  3.000
 HEK  N4   N2   C6   111.05  3.000
 HEK  C6   N2   C5   128.83  3.000
 HEK  N4   N2   C5   120.12  3.000
 HEK  O1   C3   N1   123.32  3.000
 HEK  N1   C3   C2   115.65  3.000
 HEK  O1   C3   C2   120.97  3.000
 HEK  H4   C5   H3   107.86  3.000
 HEK  H4   C5   C4   111.26  3.000
 HEK  H3   C5   C4   109.28  3.000
 HEK  H4   C5   N2   107.76  3.000
 HEK  H3   C5   N2   108.53  3.000
 HEK  C4   C5   N2   112.03  3.000
 HEK  H5   C4   C    106.31  3.000
 HEK  H5   C4   N1   107.38  3.000
 HEK  C    C4   N1   108.58  3.000
 HEK  H5   C4   C5   109.35  3.000
 HEK  C    C4   C5   113.93  3.000
 HEK  N1   C4   C5   111.00  3.000
 HEK  C23  C10  C9   117.89  3.000
 HEK  C23  C10  C11  121.83  3.000
 HEK  C9   C10  C11  120.28  3.000
 HEK  H6   C11  C12  119.66  3.000
 HEK  H6   C11  C10  120.26  3.000
 HEK  C12  C11  C10  120.08  3.000
 HEK  C14  C12  C13  120.27  3.000
 HEK  C14  C12  C11  120.56  3.000
 HEK  C13  C12  C11  119.16  3.000
 HEK  H7   C13  C8   119.98  3.000
 HEK  H7   C13  C12  118.82  3.000
 HEK  C8   C13  C12  121.19  3.000
 HEK  N4   N3   C7   109.41  3.000
 HEK  H8   C9   C8   119.87  3.000
 HEK  H8   C9   C10  119.90  3.000
 HEK  C8   C9   C10  120.23  3.000
 HEK  C7   C8   C9   120.37  3.000
 HEK  C9   C8   C13  119.06  3.000
 HEK  C7   C8   C13  120.57  3.000
 HEK  C6   C7   C8   129.92  3.000
 HEK  C8   C7   N3   122.63  3.000
 HEK  C6   C7   N3   107.45  3.000
 HEK  H9   N1   C4   118.22  3.000
 HEK  H9   N1   C3   118.16  3.000
 HEK  C4   N1   C3   122.32  3.000
 HEK  O    C1   C24  123.18  3.000
 HEK  C24  C1   N    115.56  3.000
 HEK  O    C1   N    121.25  3.000
 HEK  H10  O5   C23  109.99  3.000
 HEK  H11  C6   C7   133.20  3.000
 HEK  H11  C6   N2   122.66  3.000
 HEK  C7   C6   N2   104.14  3.000
 HEK  H12  N    C1   119.80  3.000
 HEK  H12  N    C2   118.71  3.000
 HEK  C1   N    C2   120.74  3.000
 HEK  H15  C24  H14  107.76  3.000
 HEK  H15  C24  H13  109.09  3.000
 HEK  H14  C24  H13  107.84  3.000
 HEK  H15  C24  C1   112.76  3.000
 HEK  H14  C24  C1   109.10  3.000
 HEK  H13  C24  C1   110.14  3.000
 HEK  N3   N4   N2   107.94  3.000
 HEK  C16  N5   C15  128.02  3.000
 HEK  C16  N5   N10  120.85  3.000
 HEK  C15  N5   N10  111.02  3.000
 HEK  H17  N6   H16  106.74  3.000
 HEK  H17  N6   C17  110.15  3.000
 HEK  H16  N6   C17  110.09  3.000
 HEK  H20  N8   C21  118.88  3.000
 HEK  H20  N8   C20  120.10  3.000
 HEK  C21  N8   C20  121.01  3.000
 HEK  H22  N9   H21  117.30  3.000
 HEK  H22  N9   C22  122.08  3.000
 HEK  H21  N9   C22  120.59  3.000
 HEK  N11  N10  N5   108.00  3.000
 HEK  C14  N11  N10  109.37  3.000
 HEK  C15  C14  N11  107.44  3.000
 HEK  C15  C14  C12  129.76  3.000
 HEK  N11  C14  C12  122.80  3.000
 HEK  H23  C15  C14  132.92  3.000
 HEK  H23  C15  N5   122.91  3.000
 HEK  C14  C15  N5   104.16  3.000
 HEK  H25  C16  H24  108.11  3.000
 HEK  H25  C16  C17  110.67  3.000
 HEK  H24  C16  C17  110.74  3.000
 HEK  H25  C16  N5   107.04  3.000
 HEK  H24  C16  N5   108.75  3.000
 HEK  C17  C16  N5   111.40  3.000
 HEK  H26  C17  C18  109.67  3.000
 HEK  H26  C17  C16  108.53  3.000
 HEK  C18  C17  C16  107.60  3.000
 HEK  H26  C17  N6   107.86  3.000
 HEK  C18  C17  N6   113.12  3.000
 HEK  C16  C17  N6   109.98  3.000
 HEK  C17  C18  N7   115.94  3.000
 HEK  N7   C18  O2   123.10  3.000
 HEK  C17  C18  O2   120.96  3.000
 HEK  H28  C19  H27  106.76  3.000
 HEK  H28  C19  C20  109.98  3.000
 HEK  H27  C19  C20  108.82  3.000
 HEK  H28  C19  N7   110.74  3.000
 HEK  H27  C19  N7   108.35  3.000
 HEK  C20  C19  N7   112.02  3.000
 HEK  C19  C20  N8   114.53  3.000
 HEK  N8   C20  O3   122.80  3.000
 HEK  C19  C20  O3   122.65  3.000
 HEK  H30  C21  H29  106.73  3.000
 HEK  H30  C21  C22  107.78  3.000
 HEK  H29  C21  C22  110.75  3.000
 HEK  H30  C21  N8   108.07  3.000
 HEK  H29  C21  N8   111.07  3.000
 HEK  C22  C21  N8   112.20  3.000
 HEK  C21  C22  N9   114.09  3.000
 HEK  N9   C22  O4   123.92  3.000
 HEK  C21  C22  O4   121.94  3.000
 HEK  H31  C    O7   122.05  3.000
 HEK  H31  C    C4   113.76  3.000
 HEK  O7   C    C4   124.19  3.000
 HEK  O5   C23  C10  113.02  3.000
 HEK  O5   C23  O6   123.35  3.000
 HEK  C10  C23  O6   123.64  3.000
 HEK  H19  N7   C19  117.99  3.000
 HEK  H19  N7   C18  119.15  3.000
 HEK  C19  N7   C18  121.48  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  180.00   0.0  0
 HEK  CONST_18  C6   C7   C8   C13    0.00   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     0.00   0.0  0
 HEK  CONST_23  C6   C7   C8   C9   180.00   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  H10  O5   C23  C10  180.00   0.0  0
 HEK  CONST_45  C4   N1   C3   C2   180.00   0.0  0
 HEK  CONST_46  O    C1   N    C2     0.00   0.0  0
 HEK  CONST_47  C24  C1   N    C2   180.00   0.0  0
 HEK  CONST_48  O1   C3   N1   C4     0.00   0.0  0
 HEK  CONST_49  C21  N8   C20  O3     0.00   0.0  0
 HEK  CONST_50  C19  N7   C18  O2     0.00   0.0  0
 HEK  CONST_51  C19  N7   C18  C17  180.00   0.0  0
 HEK  CONST_52  C21  N8   C20  C19  180.00   0.0  0
 HEK  CONST_53  H9   N1   C3   C2     0.00   0.0  0
 HEK  CONST_54  H21  N9   C22  O4     0.00   0.0  0
 HEK  CONST_55  H22  N9   C22  O4   180.00   0.0  0
 HEK  CONST_56  H20  N8   C20  O3   180.00   0.0  0
 HEK  CONST_57  H19  N7   C18  O2   180.00   0.0  0
 HEK  CONST_58  H12  N    C1   C24    0.00   0.0  0
 HEK  Var_01    C9   C10  C23  O6     0.13  30.0  2
 HEK  Var_02    N4   N2   C5   C4    62.61  30.0  2
 HEK  Var_03    C17  C16  N5   N10  104.36  30.0  2
 HEK  Var_04    C1   N    C2   C3    69.27  30.0  3
 HEK  Var_05    N    C2   C3   N1    26.94  30.0  1
 HEK  Var_06    N8   C21  C22  O4   -27.87  30.0  2
 HEK  Var_07    N7   C19  C20  O3    10.21  30.0  1
 HEK  Var_08    C20  C19  N7   C18   71.49  30.0  3
 HEK  Var_09    C22  C21  N8   C20  -66.96  30.0  3
 HEK  Var_10    H13  C24  C1   N    148.63  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   H10  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

