# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 10:38:31 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
#
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
 Q9H  Q9H  (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol  ligand  75  44  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q9H
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
 Q9H  O3   O  OH1   0  -0.659  15.5564   6.9762  13.2121
 Q9H  C4   C  CR56  0   0.490  15.1099   7.0107   6.2332
 Q9H  C5   C  CR15  0   0.112  17.2596   6.7501   5.9297
 Q9H  O4   O  OH1   0  -0.662  18.3931   7.7422  16.8856
 Q9H  C6   C  CR56  0  -0.008  15.3912   5.9169   5.4314
 Q9H  C7   C  CH1   0   0.187  16.6340   8.6615   7.4033
 Q9H  C8   C  CH1   0   0.005  15.5362   9.4894   9.2632
 Q9H  N2   N  N     0  -0.486  13.0661   5.5791   5.3316
 Q9H  C9   C  CH2   0  -0.225  14.4945   8.9796  10.2457
 Q9H  O5   O  OH1   0  -0.651  18.5803  10.4939  16.5646
 Q9H  C10  C  CH2   0  -0.336  14.0781  10.3337  12.1651
 Q9H  C11  C  CSP   0  -0.021  15.4897  10.6143  12.4191
 Q9H  N3   N  N     0  -0.455  13.8975   7.4233   6.6010
 Q9H  C13  C  CR5   0   0.273  18.0497  11.0671  12.6952
 Q9H  O7   O  OH1   0  -0.656  16.9586  11.0442   7.0682
 Q9H  C14  C  CR56  0  -0.010  19.9604  11.9077  12.3526
 Q9H  C15  C  CR6   0   0.453  21.1090  12.6199  11.9506
 Q9H  N4   N  NR5   0  -0.536  16.3299   7.5451   6.5437
 Q9H  N    N  NH2   0  -0.798  11.6686   2.9983   1.9525
 Q9H  C    C  CH2   0  -0.287  12.7095   3.8898   2.4369
 Q9H  O    O  O2    0  -0.492  16.1873   8.3655   8.6980
 Q9H  C1   C  CH2   0  -0.294  13.3445   3.2944   3.6896
 Q9H  C16  C  CR16  0   0.049  22.3039  11.3214  13.4253
 Q9H  C17  C  CR56  0   0.493  20.1487  10.9207  13.3070
 Q9H  C18  C  CH1   0   0.222  18.6479   9.3340  14.4751
 Q9H  C19  C  CH1   0  -0.010  17.1371   7.6290  14.8619
 Q9H  C2   C  CR6   0   0.509  14.2871   5.1725   4.9697
 Q9H  C20  C  CH2   0  -0.160  15.6812   7.6285  14.4515
 Q9H  C21  C  CH1   0  -0.054  17.3602   8.3765  16.1768
 Q9H  C22  C  CH1   0  -0.037  17.8040   9.7534  15.6726
 Q9H  C23  C  CH1   0   0.028  14.9449  10.2361   8.0620
 Q9H  C24  C  CH1   0  -0.067  16.0089  10.0171   6.9863
 Q9H  C3   C  CR16  0   0.044  12.9446   6.6537   6.1068
 Q9H  N10  N  NR5   0  -0.581  18.9142  10.3798  13.5212
 Q9H  N5   N  N     0  -0.451  16.7420   5.7710   5.2523
 Q9H  N6   N  N     0  -0.434  18.6520  11.9849  11.9835
 Q9H  N8   N  N     0  -0.468  22.2749  12.2932  12.5174
 Q9H  N9   N  N     0  -0.460  21.3021  10.5877  13.8791
 Q9H  O1   O  O2    0  -0.481  13.8030  10.0799  10.8113
 Q9H  O2   O  O2    0  -0.490  17.9439   8.2890  13.8749
 Q9H  H1   H  HOH1  0   0.460  14.6204   6.9018  13.0042
 Q9H  H2   H  HCR5  0   0.299  18.3159   6.9571   6.0258
 Q9H  H3   H  HOH1  0   0.447  18.7213   8.3586  17.5507
 Q9H  H4   H  HNH1  0   0.404  15.3727   3.8444   3.9291
 Q9H  H5   H  HCH1  0   0.266  17.7254   8.7569   7.3805
 Q9H  H6   H  HCH1  0   0.236  16.2590  10.1361   9.7793
 Q9H  H7   H  HCH2  0   0.242  13.7679   8.3569   9.7144
 Q9H  H8   H  HCH2  0   0.242  14.9616   8.3580  11.0167
 Q9H  H9   H  HOH1  0   0.468  18.0009  11.0140  17.1302
 Q9H  H10  H  HCH2  0   0.282  13.4720  11.1936  12.4573
 Q9H  H11  H  HCH2  0   0.257  13.7693   9.4935  12.8007
 Q9H  H13  H  HOH1  0   0.458  17.5762  10.9462   6.3359
 Q9H  H14  H  HNH2  0   0.350  11.1546   3.4487   1.2069
 Q9H  H15  H  HNH2  0   0.341  12.0932   2.1783   1.5371
 Q9H  H17  H  HCH2  0   0.198  13.5002   4.0978   1.7030
 Q9H  H18  H  HCH2  0   0.225  12.2562   4.8494   2.6921
 Q9H  H19  H  HCH2  0   0.241  12.5840   3.1660   4.4604
 Q9H  H20  H  HCH2  0   0.249  13.7456   2.3048   3.4648
 Q9H  H21  H  HCR6  0   0.253  23.2805  11.1062  13.8456
 Q9H  H22  H  HCH1  0   0.258  19.6363   9.0128  14.8248
 Q9H  H23  H  HCH1  0   0.254  17.4807   6.5934  14.9564
 Q9H  H24  H  HCH2  0   0.201  15.3048   8.6589  14.4146
 Q9H  H25  H  HCH2  0   0.216  15.1210   7.1106  15.2402
 Q9H  H26  H  HCH1  0   0.251  16.4394   8.4346  16.7721
 Q9H  H27  H  HCH1  0   0.252  16.9232  10.3118  15.3303
 Q9H  H28  H  HCH1  0   0.235  14.0411   9.7026   7.7412
 Q9H  H29  H  HCH1  0   0.257  15.5719   9.9547   5.9830
 Q9H  H30  H  HCR6  0   0.249  11.9273   6.9305   6.3626
 Q9H  N7   N  NH2   0  -0.811  21.0701  13.5886  11.0387
 Q9H  C12  C  CSP   0   0.168  16.6672  10.7914  12.5937
 Q9H  O6   O  OH1   0  -0.655  14.7019  11.5946   8.2740
 Q9H  N1   N  NH1   0  -0.653  14.4359   4.0857   4.2084
 Q9H  H12  H  HOH1  0   0.448  14.0168  11.6652   8.9468
 Q9H  H31  H  HNH2  0   0.406  21.9099  14.0783  10.7809
 Q9H  H32  H  HNH2  0   0.414  20.2069  13.8561  10.5987

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
 Q9H  N    C    single    1.454  0.020  1.454
 Q9H  C    C1   single    1.525  0.020  1.525
 Q9H  C1   N1   single    1.444  0.020  1.444
 Q9H  N1   C2   single    1.335  0.020  1.335
 Q9H  N2   C2   aromatic  1.337  0.020  1.337
 Q9H  N2   C3   aromatic  1.331  0.020  1.331
 Q9H  C2   C6   aromatic  1.409  0.020  1.409
 Q9H  C3   N3   aromatic  1.321  0.020  1.321
 Q9H  C6   C4   aromatic  1.385  0.020  1.385
 Q9H  C6   N5   aromatic  1.370  0.020  1.370
 Q9H  N3   C4   aromatic  1.332  0.020  1.332
 Q9H  C4   N4   aromatic  1.368  0.020  1.368
 Q9H  N5   C5   aromatic  1.298  0.020  1.298
 Q9H  C24  O7   single    1.401  0.020  1.401
 Q9H  C24  C23  single    1.529  0.020  1.529
 Q9H  C24  C7   single    1.550  0.020  1.550
 Q9H  C5   N4   aromatic  1.369  0.020  1.369
 Q9H  N4   C7   single    1.441  0.020  1.441
 Q9H  O6   C23  single    1.396  0.020  1.396
 Q9H  C23  C8   single    1.533  0.020  1.533
 Q9H  C7   O    single    1.401  0.020  1.401
 Q9H  O    C8   single    1.417  0.020  1.417
 Q9H  C8   C9   single    1.520  0.020  1.520
 Q9H  C9   O1   single    1.417  0.020  1.417
 Q9H  N7   C15  single    1.331  0.020  1.331
 Q9H  O1   C10  single    1.405  0.020  1.405
 Q9H  C15  N8   aromatic  1.337  0.020  1.337
 Q9H  C15  C14  aromatic  1.410  0.020  1.410
 Q9H  N8   C16  aromatic  1.330  0.020  1.330
 Q9H  N6   C14  aromatic  1.362  0.020  1.362
 Q9H  N6   C13  aromatic  1.308  0.020  1.308
 Q9H  C14  C17  aromatic  1.386  0.020  1.386
 Q9H  O3   C20  single    1.406  0.020  1.406
 Q9H  C10  C11  single    1.461  0.020  1.461
 Q9H  C16  N9   aromatic  1.322  0.020  1.322
 Q9H  C13  C12  single    1.413  0.020  1.413
 Q9H  C13  N10  aromatic  1.379  0.020  1.379
 Q9H  C11  C12  triple    1.204  0.020  1.204
 Q9H  C17  N9   aromatic  1.330  0.020  1.330
 Q9H  C17  N10  aromatic  1.365  0.020  1.365
 Q9H  O2   C18  single    1.396  0.020  1.396
 Q9H  O2   C19  single    1.435  0.020  1.435
 Q9H  N10  C18  single    1.440  0.020  1.440
 Q9H  C20  C19  single    1.513  0.020  1.513
 Q9H  C18  C22  single    1.524  0.020  1.524
 Q9H  C19  C21  single    1.529  0.020  1.529
 Q9H  C22  C21  single    1.532  0.020  1.532
 Q9H  C22  O5   single    1.395  0.020  1.395
 Q9H  C21  O4   single    1.404  0.020  1.404
 Q9H  O3   H1   single    0.850  0.020  0.980
 Q9H  C5   H2   single    0.930  0.020  1.080
 Q9H  O4   H3   single    0.850  0.020  0.980
 Q9H  N1   H4   single    0.860  0.020  1.020
 Q9H  C7   H5   single    0.970  0.020  1.090
 Q9H  C8   H6   single    0.970  0.020  1.090
 Q9H  C9   H7   single    0.970  0.020  1.090
 Q9H  C9   H8   single    0.970  0.020  1.090
 Q9H  O5   H9   single    0.850  0.020  0.980
 Q9H  C10  H10  single    0.970  0.020  1.090
 Q9H  C10  H11  single    0.970  0.020  1.090
 Q9H  O6   H12  single    0.850  0.020  0.980
 Q9H  O7   H13  single    0.850  0.020  0.980
 Q9H  N    H14  single    0.890  0.020  1.040
 Q9H  N    H15  single    0.890  0.020  1.040
 Q9H  C    H17  single    0.970  0.020  1.090
 Q9H  C    H18  single    0.970  0.020  1.090
 Q9H  C1   H19  single    0.970  0.020  1.090
 Q9H  C1   H20  single    0.970  0.020  1.090
 Q9H  C16  H21  single    0.930  0.020  1.080
 Q9H  C18  H22  single    0.970  0.020  1.090
 Q9H  C19  H23  single    0.970  0.020  1.090
 Q9H  C20  H24  single    0.970  0.020  1.090
 Q9H  C20  H25  single    0.970  0.020  1.090
 Q9H  C21  H26  single    0.970  0.020  1.090
 Q9H  C22  H27  single    0.970  0.020  1.090
 Q9H  C23  H28  single    0.970  0.020  1.090
 Q9H  C24  H29  single    0.970  0.020  1.090
 Q9H  C3   H30  single    0.930  0.020  1.080
 Q9H  N7   H31  single    0.860  0.020  1.020
 Q9H  N7   H32  single    0.860  0.020  1.020

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
 Q9H  H1   O3   C20  108.23  3.000
 Q9H  N4   C4   N3   128.90  3.000
 Q9H  N4   C4   C6   105.00  3.000
 Q9H  N3   C4   C6   126.10  3.000
 Q9H  H2   C5   N5   125.49  3.000
 Q9H  H2   C5   N4   120.84  3.000
 Q9H  N5   C5   N4   113.66  3.000
 Q9H  H3   O4   C21  108.04  3.000
 Q9H  N5   C6   C2   132.31  3.000
 Q9H  N5   C6   C4   111.10  3.000
 Q9H  C2   C6   C4   116.59  3.000
 Q9H  H5   C7   C24  108.66  3.000
 Q9H  H5   C7   O    110.80  3.000
 Q9H  C24  C7   O    107.75  3.000
 Q9H  H5   C7   N4   105.38  3.000
 Q9H  O    C7   N4   108.67  3.000
 Q9H  C24  C7   N4   115.59  3.000
 Q9H  H6   C8   C23  109.58  3.000
 Q9H  H6   C8   O    110.61  3.000
 Q9H  C23  C8   O    104.55  3.000
 Q9H  H6   C8   C9   110.16  3.000
 Q9H  O    C8   C9   107.87  3.000
 Q9H  C23  C8   C9   113.93  3.000
 Q9H  C3   N2   C2   119.13  3.000
 Q9H  H8   C9   H7   107.58  3.000
 Q9H  H8   C9   O1   111.58  3.000
 Q9H  H7   C9   O1   108.15  3.000
 Q9H  H8   C9   C8   110.68  3.000
 Q9H  H7   C9   C8   109.39  3.000
 Q9H  O1   C9   C8   109.39  3.000
 Q9H  H9   O5   C22  109.13  3.000
 Q9H  H11  C10  H10  106.96  3.000
 Q9H  H11  C10  O1   111.39  3.000
 Q9H  H10  C10  O1   106.95  3.000
 Q9H  H11  C10  C11  108.54  3.000
 Q9H  H10  C10  C11  109.78  3.000
 Q9H  O1   C10  C11  113.04  3.000
 Q9H  C12  C11  C10  180.00  3.000
 Q9H  C3   N3   C4   111.88  3.000
 Q9H  N6   C13  N10  112.76  3.000
 Q9H  N10  C13  C12  123.98  3.000
 Q9H  N6   C13  C12  123.24  3.000
 Q9H  H13  O7   C24  108.40  3.000
 Q9H  N6   C14  C17  110.95  3.000
 Q9H  C17  C14  C15  116.44  3.000
 Q9H  N6   C14  C15  132.60  3.000
 Q9H  N8   C15  N7   119.59  3.000
 Q9H  N8   C15  C14  117.78  3.000
 Q9H  N7   C15  C14  122.62  3.000
 Q9H  C7   N4   C5   125.04  3.000
 Q9H  C7   N4   C4   128.77  3.000
 Q9H  C5   N4   C4   106.09  3.000
 Q9H  H15  N    H14  105.74  3.000
 Q9H  H15  N    C    109.46  3.000
 Q9H  H14  N    C    109.66  3.000
 Q9H  H18  C    H17  106.77  3.000
 Q9H  H18  C    C1   108.90  3.000
 Q9H  H17  C    C1   108.83  3.000
 Q9H  H18  C    N    108.64  3.000
 Q9H  H17  C    N    114.14  3.000
 Q9H  C1   C    N    109.42  3.000
 Q9H  C8   O    C7   110.34  3.000
 Q9H  H20  C1   H19  107.17  3.000
 Q9H  H20  C1   C    109.74  3.000
 Q9H  H19  C1   C    109.64  3.000
 Q9H  H20  C1   N1   107.05  3.000
 Q9H  H19  C1   N1   109.73  3.000
 Q9H  C    C1   N1   113.31  3.000
 Q9H  H21  C16  N9   116.05  3.000
 Q9H  H21  C16  N8   115.40  3.000
 Q9H  N9   C16  N8   128.55  3.000
 Q9H  N9   C17  N10  128.16  3.000
 Q9H  N10  C17  C14  105.51  3.000
 Q9H  N9   C17  C14  126.33  3.000
 Q9H  H22  C18  O2   111.86  3.000
 Q9H  H22  C18  N10  104.91  3.000
 Q9H  O2   C18  N10  110.62  3.000
 Q9H  H22  C18  C22  109.21  3.000
 Q9H  N10  C18  C22  115.03  3.000
 Q9H  O2   C18  C22  105.35  3.000
 Q9H  H23  C19  O2   108.53  3.000
 Q9H  H23  C19  C21  110.02  3.000
 Q9H  O2   C19  C21  106.53  3.000
 Q9H  H23  C19  C20  108.97  3.000
 Q9H  C21  C19  C20  111.96  3.000
 Q9H  O2   C19  C20  110.77  3.000
 Q9H  N2   C2   N1   120.25  3.000
 Q9H  N2   C2   C6   117.78  3.000
 Q9H  N1   C2   C6   121.96  3.000
 Q9H  H25  C20  H24  106.99  3.000
 Q9H  H25  C20  C19  107.25  3.000
 Q9H  H24  C20  C19  109.80  3.000
 Q9H  H25  C20  O3   111.67  3.000
 Q9H  H24  C20  O3   112.05  3.000
 Q9H  C19  C20  O3   108.95  3.000
 Q9H  H26  C21  C22  111.95  3.000
 Q9H  H26  C21  C19  111.70  3.000
 Q9H  C22  C21  C19  101.46  3.000
 Q9H  H26  C21  O4   111.54  3.000
 Q9H  C22  C21  O4   111.04  3.000
 Q9H  C19  C21  O4   108.70  3.000
 Q9H  H27  C22  C21  109.11  3.000
 Q9H  H27  C22  C18  109.83  3.000
 Q9H  C21  C22  C18   99.89  3.000
 Q9H  H27  C22  O5   112.08  3.000
 Q9H  C21  C22  O5   115.33  3.000
 Q9H  C18  C22  O5   109.90  3.000
 Q9H  H28  C23  C24  107.32  3.000
 Q9H  H28  C23  O6   111.96  3.000
 Q9H  C24  C23  O6   111.56  3.000
 Q9H  H28  C23  C8   108.05  3.000
 Q9H  O6   C23  C8   114.97  3.000
 Q9H  C24  C23  C8   102.30  3.000
 Q9H  H29  C24  C23  112.01  3.000
 Q9H  H29  C24  O7   111.44  3.000
 Q9H  C23  C24  O7   109.00  3.000
 Q9H  H29  C24  C7   110.93  3.000
 Q9H  C23  C24  C7   102.51  3.000
 Q9H  O7   C24  C7   110.61  3.000
 Q9H  H30  C3   N3   116.08  3.000
 Q9H  H30  C3   N2   115.41  3.000
 Q9H  N3   C3   N2   128.52  3.000
 Q9H  C18  N10  C17  123.99  3.000
 Q9H  C18  N10  C13  129.98  3.000
 Q9H  C17  N10  C13  105.99  3.000
 Q9H  C6   N5   C5   104.15  3.000
 Q9H  C14  N6   C13  104.79  3.000
 Q9H  C16  N8   C15  119.14  3.000
 Q9H  C17  N9   C16  111.75  3.000
 Q9H  C10  O1   C9   115.43  3.000
 Q9H  C19  O2   C18  109.40  3.000
 Q9H  H32  N7   H31  118.37  3.000
 Q9H  H32  N7   C15  121.25  3.000
 Q9H  H31  N7   C15  120.37  3.000
 Q9H  C13  C12  C11  180.00  3.000
 Q9H  H12  O6   C23  107.54  3.000
 Q9H  H4   N1   C2   117.19  3.000
 Q9H  H4   N1   C1   118.17  3.000
 Q9H  C2   N1   C1   124.51  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
 Q9H  CONST_01  N2   C2   C6   C4     0.00   0.0  0
 Q9H  CONST_02  C5   N5   C6   C4     0.00   0.0  0
 Q9H  CONST_03  N2   C3   N3   C4     0.00   0.0  0
 Q9H  CONST_04  N5   C5   N4   C4     0.00   0.0  0
 Q9H  CONST_05  C2   C6   N5   C5   180.00   0.0  0
 Q9H  CONST_06  C6   C4   N4   C5     0.00   0.0  0
 Q9H  CONST_07  N3   C4   N4   C5   180.00   0.0  0
 Q9H  CONST_08  C3   N2   C2   C6     0.00   0.0  0
 Q9H  CONST_09  C3   N3   C4   C6     0.00   0.0  0
 Q9H  CONST_10  N4   C5   N5   C6     0.00   0.0  0
 Q9H  CONST_11  N5   C6   C2   N2   180.00   0.0  0
 Q9H  CONST_12  C2   N2   C3   N3     0.00   0.0  0
 Q9H  CONST_13  C2   C6   C4   N3     0.00   0.0  0
 Q9H  CONST_14  N5   C6   C4   N3   180.00   0.0  0
 Q9H  CONST_15  C15  C14  N6   C13  180.00   0.0  0
 Q9H  CONST_16  C17  C14  N6   C13    0.00   0.0  0
 Q9H  CONST_17  C14  C17  N10  C13    0.00   0.0  0
 Q9H  CONST_18  N9   C17  N10  C13  180.00   0.0  0
 Q9H  CONST_19  C16  N8   C15  C14    0.00   0.0  0
 Q9H  CONST_20  N10  C13  N6   C14    0.00   0.0  0
 Q9H  CONST_21  C16  N9   C17  C14    0.00   0.0  0
 Q9H  CONST_22  N9   C16  N8   C15    0.00   0.0  0
 Q9H  CONST_23  N9   C17  C14  C15    0.00   0.0  0
 Q9H  CONST_24  N10  C17  C14  C15  180.00   0.0  0
 Q9H  CONST_25  C2   C6   C4   N4   180.00   0.0  0
 Q9H  CONST_26  N5   C6   C4   N4     0.00   0.0  0
 Q9H  CONST_27  C3   N3   C4   N4   180.00   0.0  0
 Q9H  CONST_28  N10  C17  N9   C16  180.00   0.0  0
 Q9H  CONST_29  N8   C15  C14  C17    0.00   0.0  0
 Q9H  CONST_30  N8   C16  N9   C17    0.00   0.0  0
 Q9H  CONST_31  N6   C13  N10  C17    0.00   0.0  0
 Q9H  CONST_32  N6   C14  C17  N10    0.00   0.0  0
 Q9H  CONST_33  N8   C15  C14  N6   180.00   0.0  0
 Q9H  CONST_34  N9   C17  C14  N6   180.00   0.0  0
 Q9H  CONST_35  C7   N4   C4   C6   180.00   0.0  0
 Q9H  CONST_36  N3   C4   N4   C7     0.00   0.0  0
 Q9H  CONST_37  N5   C5   N4   C7   180.00   0.0  0
 Q9H  CONST_38  C18  N10  C17  C14  180.00   0.0  0
 Q9H  CONST_39  N6   C13  N10  C18  180.00   0.0  0
 Q9H  CONST_40  N9   C17  N10  C18    0.00   0.0  0
 Q9H  CONST_41  N1   C2   C6   C4   180.00   0.0  0
 Q9H  CONST_42  C3   N2   C2   N1   180.00   0.0  0
 Q9H  CONST_43  N5   C6   C2   N1     0.00   0.0  0
 Q9H  CONST_44  C14  N6   C13  C12  180.00   0.0  0
 Q9H  CONST_45  C17  N10  C13  C12  180.00   0.0  0
 Q9H  CONST_46  C18  N10  C13  C12    0.00   0.0  0
 Q9H  CONST_47  N7   C15  N8   C16  180.00   0.0  0
 Q9H  CONST_48  N7   C15  C14  C17  180.00   0.0  0
 Q9H  CONST_49  N7   C15  C14  N6     0.00   0.0  0
 Q9H  CONST_50  H30  C3   N3   C4   180.00   0.0  0
 Q9H  CONST_51  H2   C5   N4   C4   180.00   0.0  0
 Q9H  CONST_52  H21  C16  N8   C15  180.00   0.0  0
 Q9H  CONST_53  C1   N1   C2   C6   180.00   0.0  0
 Q9H  CONST_54  C1   N1   C2   N2     0.00   0.0  0
 Q9H  CONST_55  H4   N1   C2   C6     0.00   0.0  0
 Q9H  CONST_56  H31  N7   C15  C14  180.00   0.0  0
 Q9H  CONST_57  H32  N7   C15  C14    0.00   0.0  0
 Q9H  Var_01    C2   N1   C1   C     80.88  30.0  3
 Q9H  Var_02    N    C    C1   N1   177.32  30.0  1
 Q9H  Var_03    C11  C10  O1   C9    59.57  30.0  3
 Q9H  Var_04    O1   C10  C11  C12  -49.31  30.0  1
 Q9H  Var_05    H7   C9   O1   C10  131.34  30.0  2
 Q9H  Var_06    H14  N    C    C1   171.72  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
 Q9H  chir_01  C7   C24  N4   O    positiv
 Q9H  chir_02  C8   O    C23  C9   negativ
 Q9H  chir_03  C18  O2   N10  C22  negativ
 Q9H  chir_04  C19  O2   C20  C21  positiv
 Q9H  chir_05  C21  O4   C19  C22  positiv
 Q9H  chir_06  C22  O5   C21  C18  positiv
 Q9H  chir_07  C23  C24  O6   C8   positiv
 Q9H  chir_08  C24  O7   C7   C23  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
 Q9H  plan-1  C15  0.020
 Q9H  plan-1  N7   0.020
 Q9H  plan-1  H31  0.020
 Q9H  plan-1  H32  0.020
 Q9H  plan-2  C4   0.020
 Q9H  plan-2  C5   0.020
 Q9H  plan-2  C6   0.020
 Q9H  plan-2  C7   0.020
 Q9H  plan-2  N2   0.020
 Q9H  plan-2  N3   0.020
 Q9H  plan-2  N4   0.020
 Q9H  plan-2  C2   0.020
 Q9H  plan-2  C3   0.020
 Q9H  plan-2  N5   0.020
 Q9H  plan-2  H2   0.020
 Q9H  plan-2  H30  0.020
 Q9H  plan-2  N1   0.020
 Q9H  plan-3  C11  0.020
 Q9H  plan-3  C13  0.020
 Q9H  plan-3  C14  0.020
 Q9H  plan-3  C15  0.020
 Q9H  plan-3  C16  0.020
 Q9H  plan-3  C17  0.020
 Q9H  plan-3  C18  0.020
 Q9H  plan-3  N10  0.020
 Q9H  plan-3  N6   0.020
 Q9H  plan-3  N8   0.020
 Q9H  plan-3  N9   0.020
 Q9H  plan-3  H21  0.020
 Q9H  plan-3  N7   0.020
 Q9H  plan-3  C12  0.020
 Q9H  plan-4  C1   0.020
 Q9H  plan-4  C2   0.020
 Q9H  plan-4  H4   0.020
 Q9H  plan-4  N1   0.020

