# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 19:39:14 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: 5'-O-[(R)-({(2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 BLK  BLK  5'-O-[(R)-({(2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine  ligand  73  39  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLK
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
 BLK  CT1  C  CH3   0  -0.693  31.3694  -6.9095  47.8407
 BLK  CT   C  CT    0   0.259  31.3015  -5.7800  48.8635
 BLK  CT2  C  CH3   0  -0.693  32.4579  -4.8152  48.6370
 BLK  CT3  C  CH3   0  -0.678  31.3111  -6.3558  50.2749
 BLK  O2   O  O2    0  -0.547  30.0241  -5.1564  48.5708
 BLK  CZ   C  C     0   0.734  29.5778  -4.0874  49.2296
 BLK  O1   O  O     0  -0.652  30.1725  -3.5032  50.1155
 BLK  NZ   N  NH1   0  -0.485  28.3588  -3.7184  48.7951
 BLK  CE   C  CH2   0  -0.287  27.5303  -4.4499  47.8562
 BLK  CD   C  CH2   0  -0.448  26.2647  -3.6660  47.5501
 BLK  CG   C  CH2   0  -0.403  25.3523  -4.4342  46.6049
 BLK  CB   C  CH2   0  -0.464  24.1060  -3.6445  46.2267
 BLK  CA   C  CH1   0  -0.238  23.1320  -4.4015  45.3117
 BLK  N    N  NH2   0  -0.766  22.5847  -5.5545  45.9879
 BLK  C    C  C     0   0.555  23.8362  -4.8586  44.0574
 BLK  O    O  O     0  -0.293  23.8669  -5.9601  43.6000
 BLK  O3P  O  O2    0  -0.561  24.4612  -3.8135  43.4581
 BLK  P    P  P     0   1.467  25.4901  -3.9938  42.2082
 BLK  O1P  O  O     0  -0.815  24.9274  -4.4013  40.9178
 BLK  O2P  O  OH1   0  -0.659  26.6010  -4.9157  42.8731
 BLK  O5'  O  O2    0  -0.555  26.0877  -2.5235  42.1882
 BLK  C5'  C  CH2   0  -0.253  26.7451  -1.9230  43.3069
 BLK  C4'  C  CH1   0  -0.019  26.4364  -0.4444  43.3287
 BLK  O4'  O  O2    0  -0.541  26.9639   0.2006  42.1758
 BLK  C3'  C  CH1   0  -0.053  24.9517  -0.0852  43.3220
 BLK  O3'  O  OH1   0  -0.693  24.4271  -0.2177  44.6138
 BLK  C2'  C  CH1   0  -0.019  25.0026   1.3600  42.8066
 BLK  O2'  O  OH1   0  -0.604  25.4066   2.2420  43.8155
 BLK  C1'  C  CH1   0   0.152  26.1479   1.2681  41.7899
 BLK  N9   N  NR5   0  -0.446  25.6681   1.0191  40.4404
 BLK  C8   C  CR15  0   0.047  25.5560  -0.1670  39.7653
 BLK  N7   N  N     0  -0.452  25.0643  -0.0325  38.5680
 BLK  C5   C  CR56  0   0.098  24.8312   1.3113  38.4439
 BLK  C4   C  CR56  0   0.470  25.1972   1.9835  39.5995
 BLK  N3   N  N     0  -0.496  25.1102   3.2928  39.8210
 BLK  C2   C  CR16  0   0.095  24.6020   3.9265  38.7788
 BLK  N1   N  N     0  -0.504  24.1977   3.4191  37.6176
 BLK  C6   C  CR6   0   0.343  24.2950   2.1023  37.4109
 BLK  N6   N  NH2   0  -0.811  23.8910   1.5923  36.2464
 BLK  H1   H  HCH3  0   0.244  30.5287  -7.5961  47.9547
 BLK  H2   H  HCH3  0   0.210  31.3610  -6.5212  46.8222
 BLK  H3   H  HCH3  0   0.227  32.2876  -7.4799  47.9745
 BLK  H4   H  HCH3  0   0.231  32.5059  -4.0341  49.3897
 BLK  H5   H  HCH3  0   0.244  33.3956  -5.3703  48.6693
 BLK  H6   H  HCH3  0   0.215  32.3906  -4.3475  47.6532
 BLK  H7   H  HCH3  0   0.145  30.4656  -7.0271  50.4276
 BLK  H8   H  HCH3  0   0.221  32.2226  -6.9370  50.4195
 BLK  H9   H  HCH3  0   0.270  31.2840  -5.5810  51.0378
 BLK  H10  H  HNH1  0   0.450  27.9325  -2.9648  49.3087
 BLK  H11  H  HCH2  0   0.248  27.2604  -5.4330  48.2557
 BLK  H12  H  HCH2  0   0.266  28.0770  -4.6258  46.9273
 BLK  H13  H  HCH2  0   0.281  26.5296  -2.6969  47.1131
 BLK  H14  H  HCH2  0   0.212  25.7285  -3.4533  48.4817
 BLK  H15  H  HCH2  0   0.249  25.0607  -5.3809  47.0647
 BLK  H16  H  HCH2  0   0.157  25.9205  -4.6972  45.7050
 BLK  H17  H  HCH2  0   0.286  24.3834  -2.7033  45.7555
 BLK  H18  H  HCH2  0   0.255  23.5567  -3.3726  47.1316
 BLK  H19  H  HCH1  0   0.255  22.3660  -3.6826  44.9794
 BLK  H20  H  HNH2  0   0.358  22.0739  -5.2500  46.8061
 BLK  H21  H  HNH2  0   0.346  21.9311  -6.0477  45.3946
 BLK  H23  H  HOH1  0   0.521  26.9994  -5.5648  42.2798
 BLK  H24  H  HCH2  0   0.298  26.4120  -2.3372  44.2621
 BLK  H25  H  HCH2  0   0.317  27.8234  -2.0921  43.2242
 BLK  H26  H  HCH1  0   0.295  26.9059  -0.0439  44.2371
 BLK  H27  H  HCH1  0   0.302  24.4209  -0.7121  42.5970
 BLK  H28  H  HOH1  0   0.448  23.4723  -0.3094  44.5556
 BLK  H29  H  HCH1  0   0.209  24.0644   1.6749  42.3344
 BLK  H30  H  HOH1  0   0.478  24.9753   1.9724  44.6347
 BLK  H31  H  HCH1  0   0.323  26.7104   2.2060  41.7616
 BLK  H32  H  HCR5  0   0.322  25.8590  -1.1037  40.2026
 BLK  H33  H  HCR6  0   0.288  24.5031   5.0022  38.8759
 BLK  H34  H  HNH2  0   0.354  23.5021   2.1892  35.5392
 BLK  H35  H  HNH2  0   0.385  23.9328   0.6054  36.0686

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
 BLK  N6   C6   single    1.334  0.020  1.334
 BLK  N1   C6   aromatic  1.336  0.020  1.336
 BLK  N1   C2   aromatic  1.330  0.020  1.330
 BLK  C6   C5   aromatic  1.407  0.020  1.407
 BLK  C2   N3   aromatic  1.321  0.020  1.321
 BLK  C5   N7   aromatic  1.369  0.020  1.369
 BLK  C5   C4   aromatic  1.386  0.020  1.386
 BLK  N7   C8   aromatic  1.301  0.020  1.301
 BLK  N3   C4   aromatic  1.331  0.020  1.331
 BLK  C4   N9   aromatic  1.363  0.020  1.363
 BLK  C8   N9   aromatic  1.369  0.020  1.369
 BLK  N9   C1'  single    1.454  0.020  1.454
 BLK  C1'  C2'  single    1.534  0.020  1.534
 BLK  C1'  O4'  single    1.398  0.020  1.398
 BLK  C2'  C3'  single    1.535  0.020  1.535
 BLK  C2'  O2'  single    1.400  0.020  1.400
 BLK  O4'  C4'  single    1.422  0.020  1.422
 BLK  O1P  P    double    1.465  0.020  1.465
 BLK  O2P  P    single    1.589  0.020  1.589
 BLK  O5'  P    single    1.587  0.020  1.587
 BLK  O5'  C5'  single    1.430  0.020  1.430
 BLK  C3'  C4'  single    1.528  0.020  1.528
 BLK  C3'  O3'  single    1.401  0.020  1.401
 BLK  P    O3P  single    1.629  0.020  1.629
 BLK  C4'  C5'  single    1.511  0.020  1.511
 BLK  O    C    double    1.193  0.020  1.193
 BLK  O3P  C    single    1.357  0.020  1.357
 BLK  C    CA   single    1.509  0.020  1.509
 BLK  CA   N    single    1.444  0.020  1.444
 BLK  CA   CB   single    1.536  0.020  1.536
 BLK  CB   CG   single    1.523  0.020  1.523
 BLK  CG   CD   single    1.522  0.020  1.522
 BLK  CD   CE   single    1.520  0.020  1.520
 BLK  CE   NZ   single    1.450  0.020  1.450
 BLK  CT2  CT   single    1.523  0.020  1.523
 BLK  CT1  CT   single    1.525  0.020  1.525
 BLK  O2   CZ   single    1.333  0.020  1.333
 BLK  O2   CT   single    1.451  0.020  1.451
 BLK  NZ   CZ   single    1.346  0.020  1.346
 BLK  CZ   O1   double    1.216  0.020  1.216
 BLK  CT   CT3  single    1.524  0.020  1.524
 BLK  CT1  H1   single    0.970  0.020  1.090
 BLK  CT1  H2   single    0.970  0.020  1.090
 BLK  CT1  H3   single    0.970  0.020  1.090
 BLK  CT2  H4   single    0.970  0.020  1.090
 BLK  CT2  H5   single    0.970  0.020  1.090
 BLK  CT2  H6   single    0.970  0.020  1.090
 BLK  CT3  H7   single    0.970  0.020  1.090
 BLK  CT3  H8   single    0.970  0.020  1.090
 BLK  CT3  H9   single    0.970  0.020  1.090
 BLK  NZ   H10  single    0.860  0.020  1.020
 BLK  CE   H11  single    0.970  0.020  1.090
 BLK  CE   H12  single    0.970  0.020  1.090
 BLK  CD   H13  single    0.970  0.020  1.090
 BLK  CD   H14  single    0.970  0.020  1.090
 BLK  CG   H15  single    0.970  0.020  1.090
 BLK  CG   H16  single    0.970  0.020  1.090
 BLK  CB   H17  single    0.970  0.020  1.090
 BLK  CB   H18  single    0.970  0.020  1.090
 BLK  CA   H19  single    0.970  0.020  1.090
 BLK  N    H20  single    0.890  0.020  1.040
 BLK  N    H21  single    0.890  0.020  1.040
 BLK  O2P  H23  single    0.850  0.020  0.980
 BLK  C5'  H24  single    0.970  0.020  1.090
 BLK  C5'  H25  single    0.970  0.020  1.090
 BLK  C4'  H26  single    0.970  0.020  1.090
 BLK  C3'  H27  single    0.970  0.020  1.090
 BLK  O3'  H28  single    0.850  0.020  0.980
 BLK  C2'  H29  single    0.970  0.020  1.090
 BLK  O2'  H30  single    0.850  0.020  0.980
 BLK  C1'  H31  single    0.970  0.020  1.090
 BLK  C8   H32  single    0.930  0.020  1.080
 BLK  C2   H33  single    0.930  0.020  1.080
 BLK  N6   H34  single    0.860  0.020  1.020
 BLK  N6   H35  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
 BLK  H3   CT1  H2   107.92  3.000
 BLK  H3   CT1  H1   107.89  3.000
 BLK  H2   CT1  H1   108.41  3.000
 BLK  H3   CT1  CT   110.06  3.000
 BLK  H2   CT1  CT   111.25  3.000
 BLK  H1   CT1  CT   111.20  3.000
 BLK  O2   CT   CT3  110.77  3.000
 BLK  CT3  CT   CT2  111.85  3.000
 BLK  O2   CT   CT2  111.48  3.000
 BLK  CT3  CT   CT1  109.93  3.000
 BLK  O2   CT   CT1  102.83  3.000
 BLK  CT2  CT   CT1  109.61  3.000
 BLK  H6   CT2  H5   107.33  3.000
 BLK  H6   CT2  H4   108.62  3.000
 BLK  H5   CT2  H4   107.92  3.000
 BLK  H6   CT2  CT   111.02  3.000
 BLK  H5   CT2  CT   109.03  3.000
 BLK  H4   CT2  CT   112.72  3.000
 BLK  H9   CT3  H8   107.90  3.000
 BLK  H9   CT3  H7   108.72  3.000
 BLK  H8   CT3  H7   107.54  3.000
 BLK  H9   CT3  CT   112.35  3.000
 BLK  H8   CT3  CT   109.23  3.000
 BLK  H7   CT3  CT   110.94  3.000
 BLK  CZ   O2   CT   122.67  3.000
 BLK  NZ   CZ   O1   123.11  3.000
 BLK  O1   CZ   O2   125.56  3.000
 BLK  NZ   CZ   O2   111.33  3.000
 BLK  H10  NZ   CE   117.77  3.000
 BLK  H10  NZ   CZ   115.10  3.000
 BLK  CE   NZ   CZ   126.04  3.000
 BLK  H12  CE   H11  106.81  3.000
 BLK  H12  CE   CD   109.19  3.000
 BLK  H11  CE   CD   109.35  3.000
 BLK  H12  CE   NZ   110.23  3.000
 BLK  H11  CE   NZ   110.95  3.000
 BLK  CD   CE   NZ   110.24  3.000
 BLK  H14  CD   H13  106.60  3.000
 BLK  H14  CD   CG   109.43  3.000
 BLK  H13  CD   CG   110.11  3.000
 BLK  H14  CD   CE   109.65  3.000
 BLK  H13  CD   CE   109.59  3.000
 BLK  CG   CD   CE   111.34  3.000
 BLK  H16  CG   H15  106.03  3.000
 BLK  H16  CG   CB   110.15  3.000
 BLK  H15  CG   CB   109.60  3.000
 BLK  H16  CG   CD   108.67  3.000
 BLK  H15  CG   CD   109.65  3.000
 BLK  CB   CG   CD   112.52  3.000
 BLK  H18  CB   H17  105.74  3.000
 BLK  H18  CB   CA   107.28  3.000
 BLK  H17  CB   CA   109.26  3.000
 BLK  H18  CB   CG   109.55  3.000
 BLK  H17  CB   CG   110.33  3.000
 BLK  CA   CB   CG   114.29  3.000
 BLK  H19  CA   C    105.74  3.000
 BLK  H19  CA   N    113.49  3.000
 BLK  C    CA   N    108.91  3.000
 BLK  H19  CA   CB   107.39  3.000
 BLK  N    CA   CB   110.79  3.000
 BLK  C    CA   CB   110.39  3.000
 BLK  H21  N    H20  107.16  3.000
 BLK  H21  N    CA   111.07  3.000
 BLK  H20  N    CA   109.25  3.000
 BLK  O3P  C    O    121.99  3.000
 BLK  O3P  C    CA   110.40  3.000
 BLK  O    C    CA   127.60  3.000
 BLK  P    O3P  C    122.99  3.000
 BLK  O5'  P    O2P  106.22  3.000
 BLK  O5'  P    O1P  113.02  3.000
 BLK  O2P  P    O1P  118.39  3.000
 BLK  O5'  P    O3P   98.34  3.000
 BLK  O2P  P    O3P  100.64  3.000
 BLK  O1P  P    O3P  117.64  3.000
 BLK  H23  O2P  P    114.91  3.000
 BLK  C5'  O5'  P    123.52  3.000
 BLK  H25  C5'  H24  107.92  3.000
 BLK  H25  C5'  C4'  110.71  3.000
 BLK  H24  C5'  C4'  107.22  3.000
 BLK  H25  C5'  O5'  109.21  3.000
 BLK  H24  C5'  O5'  112.61  3.000
 BLK  C4'  C5'  O5'  109.17  3.000
 BLK  H26  C4'  C3'  109.47  3.000
 BLK  H26  C4'  O4'  110.27  3.000
 BLK  C3'  C4'  O4'  104.49  3.000
 BLK  H26  C4'  C5'  106.35  3.000
 BLK  C3'  C4'  C5'  115.39  3.000
 BLK  O4'  C4'  C5'  110.88  3.000
 BLK  C1'  O4'  C4'  110.70  3.000
 BLK  H27  C3'  C2'  109.42  3.000
 BLK  H27  C3'  O3'  112.01  3.000
 BLK  C2'  C3'  O3'  114.28  3.000
 BLK  H27  C3'  C4'  109.82  3.000
 BLK  O3'  C3'  C4'  109.74  3.000
 BLK  C2'  C3'  C4'  100.99  3.000
 BLK  H28  O3'  C3'  108.98  3.000
 BLK  H29  C2'  C1'  111.74  3.000
 BLK  H29  C2'  O2'  112.11  3.000
 BLK  C1'  C2'  O2'  107.45  3.000
 BLK  H29  C2'  C3'  112.74  3.000
 BLK  O2'  C2'  C3'  111.15  3.000
 BLK  C1'  C2'  C3'  101.00  3.000
 BLK  H30  O2'  C2'  107.88  3.000
 BLK  H31  C1'  N9   107.01  3.000
 BLK  H31  C1'  C2'  110.47  3.000
 BLK  N9   C1'  C2'  112.28  3.000
 BLK  H31  C1'  O4'  111.20  3.000
 BLK  C2'  C1'  O4'  107.37  3.000
 BLK  N9   C1'  O4'  108.55  3.000
 BLK  C4   N9   C8   106.28  3.000
 BLK  C8   N9   C1'  129.28  3.000
 BLK  C4   N9   C1'  124.43  3.000
 BLK  H32  C8   N7   124.73  3.000
 BLK  H32  C8   N9   122.00  3.000
 BLK  N7   C8   N9   113.27  3.000
 BLK  C5   N7   C8   104.42  3.000
 BLK  C6   C5   C4   116.10  3.000
 BLK  C4   C5   N7   110.82  3.000
 BLK  C6   C5   N7   133.07  3.000
 BLK  N3   C4   C5   126.78  3.000
 BLK  N3   C4   N9   128.01  3.000
 BLK  C5   C4   N9   105.21  3.000
 BLK  C2   N3   C4   111.45  3.000
 BLK  H33  C2   N1   115.40  3.000
 BLK  H33  C2   N3   116.11  3.000
 BLK  N1   C2   N3   128.49  3.000
 BLK  C6   N1   C2   119.26  3.000
 BLK  N6   C6   N1   119.32  3.000
 BLK  N1   C6   C5   117.91  3.000
 BLK  N6   C6   C5   122.77  3.000
 BLK  H35  N6   H34  118.43  3.000
 BLK  H35  N6   C6   121.20  3.000
 BLK  H34  N6   C6   120.33  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
 BLK  CONST_01  C6   C5   C4   N9    180.00   0.0  0
 BLK  CONST_02  N7   C5   C4   N9      0.00   0.0  0
 BLK  CONST_03  C2   N3   C4   N9    180.00   0.0  0
 BLK  CONST_04  C5   N7   C8   N9      0.00   0.0  0
 BLK  CONST_05  C6   C5   N7   C8    180.00   0.0  0
 BLK  CONST_06  C4   C5   N7   C8      0.00   0.0  0
 BLK  CONST_07  C5   C4   N9   C8      0.00   0.0  0
 BLK  CONST_08  N3   C4   N9   C8    180.00   0.0  0
 BLK  CONST_09  N1   C6   C5   N7    180.00   0.0  0
 BLK  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 BLK  CONST_11  C4   N9   C8   N7      0.00   0.0  0
 BLK  CONST_12  C2   N1   C6   C5      0.00   0.0  0
 BLK  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 BLK  CONST_14  N1   C6   C5   C4      0.00   0.0  0
 BLK  CONST_15  N1   C2   N3   C4      0.00   0.0  0
 BLK  CONST_16  C6   N1   C2   N3      0.00   0.0  0
 BLK  CONST_17  C6   C5   C4   N3      0.00   0.0  0
 BLK  CONST_18  C5   C4   N9   C1'   180.00   0.0  0
 BLK  CONST_19  N3   C4   N9   C1'     0.00   0.0  0
 BLK  CONST_20  N7   C8   N9   C1'   180.00   0.0  0
 BLK  CONST_21  N6   C6   C5   N7      0.00   0.0  0
 BLK  CONST_22  N6   C6   C5   C4    180.00   0.0  0
 BLK  CONST_23  N6   C6   N1   C2    180.00   0.0  0
 BLK  CONST_24  H32  C8   N9   C1'     0.00   0.0  0
 BLK  CONST_25  H33  C2   N3   C4    180.00   0.0  0
 BLK  CONST_26  H34  N6   C6   C5    180.00   0.0  0
 BLK  CONST_27  H35  N6   C6   C5      0.00   0.0  0
 BLK  Var_01    C4'  C5'  O5'  P    -145.40  30.0  3
 BLK  Var_02    NZ   CZ   O2   CT   -178.57  30.0  3
 BLK  Var_03    CE   NZ   CZ   O2      7.24  30.0  1
 BLK  Var_04    CD   CE   NZ   CZ   -176.41  30.0  2
 BLK  Var_05    CG   CD   CE   NZ   -177.95  30.0  1
 BLK  Var_06    CB   CG   CD   CE   -177.24  30.0  2
 BLK  Var_07    CA   CB   CG   CD   -177.99  30.0  1
 BLK  Var_08    O1P  P    O3P  C      69.95  30.0  1
 BLK  Var_09    H4   CT2  CT   CT1  -175.28  30.0  3
 BLK  Var_10    H7   CT3  CT   CT1   -59.22  30.0  3
 BLK  Var_11    H1   CT1  CT   CT2  -177.76  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
 BLK  chir_01  CA   C    N    CB   negativ
 BLK  chir_03  C4'  O4'  C3'  C5'  negativ
 BLK  chir_04  C3'  O3'  C4'  C2'  positiv
 BLK  chir_05  C2'  O2'  C3'  C1'  positiv
 BLK  chir_06  C1'  O4'  N9   C2'  negativ
 BLK  chir_07  P    O2P  O5'  O3P  both

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
 BLK  plan-1  C1'  0.020
 BLK  plan-1  N9   0.020
 BLK  plan-1  C8   0.020
 BLK  plan-1  N7   0.020
 BLK  plan-1  C5   0.020
 BLK  plan-1  C4   0.020
 BLK  plan-1  N3   0.020
 BLK  plan-1  C2   0.020
 BLK  plan-1  N1   0.020
 BLK  plan-1  C6   0.020
 BLK  plan-1  N6   0.020
 BLK  plan-1  H32  0.020
 BLK  plan-1  H33  0.020
 BLK  plan-2  C6   0.020
 BLK  plan-2  N6   0.020
 BLK  plan-2  H34  0.020
 BLK  plan-2  H35  0.020
 BLK  plan-3  CA   0.020
 BLK  plan-3  C    0.020
 BLK  plan-3  O    0.020
 BLK  plan-3  O3P  0.020
 BLK  plan-4  O2   0.020
 BLK  plan-4  CZ   0.020
 BLK  plan-4  O1   0.020
 BLK  plan-4  NZ   0.020

