# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 16:02:44 2021
#   Inital geometry file: a 162 line input string
#   Ligand name: 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3'-O-{[2-(methylamino)phenyl]carbonyl}guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
#
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
 AGN  AGN  2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3'-O-{[2-(methylamino)phenyl]carbonyl}guanosine  ligand  65  41  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AGN
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
 AGN  PG    P  P     0   1.490   5.0866  33.2713  20.7954
 AGN  O1G   O  O     0  -0.723   6.1714  34.2890  20.7836
 AGN  O2G   O  OH1   0  -0.719   4.0766  33.5756  19.6114
 AGN  O3G   O  OH1   0  -0.720   4.2843  33.2589  22.1614
 AGN  N3B   N  NH1   0  -0.956   5.6527  31.7052  20.6364
 AGN  PB    P  P     0   1.469   6.9653  31.2232  19.7237
 AGN  O1B   O  O     0  -0.658   7.0505  29.7623  19.5966
 AGN  O2B   O  OH1   0  -0.760   6.8501  32.1015  18.4159
 AGN  O3A   O  O2    0  -0.703   8.2731  31.8161  20.5040
 AGN  PA    P  P     0   1.489   9.1352  33.1604  20.2099
 AGN  O1A   O  O     0  -0.702   9.0416  33.5339  18.7750
 AGN  O2A   O  OH1   0  -0.750   8.6600  34.1988  21.2833
 AGN  O5'   O  O2    0  -0.567  10.6058  32.7838  20.6183
 AGN  C5B   C  CH2   0  -0.209  11.0414  32.4069  21.9326
 AGN  C4B   C  CH1   0   0.007  12.3413  33.1088  22.2522
 AGN  O4'   O  O2    0  -0.490  13.3450  32.7295  21.3258
 AGN  C3B   C  CH1   0  -0.045  12.2682  34.6400  22.2037
 AGN  O3'   O  O2    0  -0.481  13.1437  35.1048  23.2323
 AGN  C2B   C  CH2   0  -0.544  12.8276  34.9654  20.8303
 AGN  C1B   C  CH1   0   0.222  13.8438  33.8484  20.6267
 AGN  C'    C  C     0   0.643  13.0787  36.3860  23.5964
 AGN  O1'   O  O     0  -0.475  12.2773  37.1512  23.0967
 AGN  C1'   C  CR6   0  -0.202  14.0524  36.7351  24.6358
 AGN  C2'   C  CR6   0   0.398  14.1157  38.0601  25.1586
 AGN  N2'   N  NH1   0  -0.688  13.3002  39.0479  24.7420
 AGN  CM'   C  CH3   0  -0.535  13.3526  40.3993  25.2321
 AGN  C3'   C  CR16  0  -0.360  15.0832  38.3208  26.1555
 AGN  C4'   C  CR16  0  -0.232  15.9326  37.3362  26.6054
 AGN  C5'   C  CR16  0  -0.284  15.8715  36.0402  26.0923
 AGN  C6'   C  CR16  0  -0.273  14.9372  35.7607  25.1204
 AGN  N9    N  NR5   0  -0.545  14.0694  33.4894  19.2527
 AGN  C8    C  CR15  0   0.102  13.1325  33.1802  18.2928
 AGN  N7    N  N     0  -0.440  13.6639  32.8159  17.1691
 AGN  C5    C  CR56  0  -0.096  15.0176  32.8745  17.3854
 AGN  C6    C  CR6   0   0.506  16.1087  32.5827  16.5172
 AGN  O6    O  OC    0  -0.472  16.0846  32.2105  15.3563
 AGN  N1    N  NR16  0  -0.728  17.3284  32.7778  17.1781
 AGN  C2    C  CR6   0   0.695  17.4878  33.1923  18.4692
 AGN  N2    N  NH2   0  -0.831  18.7422  33.2904  18.9273
 AGN  N3    N  N     0  -0.515  16.4787  33.4606  19.2615
 AGN  C4    C  CR56  0   0.511  15.2880  33.2841  18.6764
 AGN  HOG2  H  HOH1  0   0.507   3.4743  32.8608  19.3630
 AGN  HOG3  H  HOH1  0   0.512   3.3447  33.0329  22.1221
 AGN  HNB3  H  HNH1  0   0.456   5.2282  30.9881  21.2143
 AGN  HOB2  H  HOH1  0   0.502   7.6366  32.6750  18.2281
 AGN  HOA2  H  HOH1  0   0.509   7.6650  34.3549  21.2244
 AGN  H5'2  H  HCH2  0   0.264  10.2986  32.6530  22.6938
 AGN  H5'1  H  HCH2  0   0.284  11.1882  31.3265  21.9378
 AGN  H4B   H  HCH1  0   0.282  12.6238  32.7791  23.2579
 AGN  H3B   H  HCH1  0   0.291  11.2583  35.0204  22.3655
 AGN  H2'1  H  HCH2  0   0.276  12.0288  34.9259  20.0902
 AGN  H2'2  H  HCH2  0   0.299  13.2832  35.9511  20.7622
 AGN  H1'   H  HCH1  0   0.266  14.8208  34.1370  21.0235
 AGN  HN2'  H  HNH1  0   0.406  12.6264  38.8233  24.0299
 AGN  HM'1  H  HCH3  0   0.262  12.5891  40.9765  24.7181
 AGN  HM'2  H  HCH3  0   0.233  13.1546  40.4618  26.3051
 AGN  HM'3  H  HCH3  0   0.233  14.3189  40.8735  25.0408
 AGN  H3'   H  HCR6  0   0.274  15.1620  39.3131  26.5775
 AGN  H4'   H  HCR6  0   0.262  16.6589  37.5799  27.3707
 AGN  H5'   H  HCR6  0   0.252  16.5428  35.2709  26.4473
 AGN  H6'   H  HCR6  0   0.262  14.8890  34.7581  24.7198
 AGN  H8    H  HCR5  0   0.281  12.0729  33.2428  18.4847
 AGN  HN1   H  HNR6  0   0.426  18.1581  32.5851  16.6313
 AGN  HN21  H  HNH2  0   0.414  18.8833  33.7325  19.8196
 AGN  HN22  H  HNH2  0   0.416  19.5302  33.2736  18.3027

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
 AGN  PG   O1G   double    1.488  0.020  1.488
 AGN  PG   O2G   single    1.586  0.020  1.586
 AGN  PG   O3G   single    1.584  0.020  1.584
 AGN  PG   N3B   single    1.673  0.020  1.673
 AGN  O2G  HOG2  single    0.850  0.020  0.980
 AGN  O3G  HOG3  single    0.850  0.020  0.980
 AGN  N3B  PB    single    1.670  0.020  1.670
 AGN  N3B  HNB3  single    0.860  0.020  1.020
 AGN  PB   O1B   double    1.469  0.020  1.469
 AGN  PB   O2B   single    1.580  0.020  1.580
 AGN  PB   O3A   single    1.634  0.020  1.634
 AGN  O2B  HOB2  single    0.850  0.020  0.980
 AGN  O3A  PA    single    1.624  0.020  1.624
 AGN  PA   O1A   double    1.486  0.020  1.486
 AGN  PA   O2A   single    1.567  0.020  1.567
 AGN  PA   O5'   single    1.572  0.020  1.572
 AGN  O2A  HOA2  single    0.850  0.020  0.980
 AGN  O5'  C5B   single    1.435  0.020  1.435
 AGN  C5B  C4B   single    1.511  0.020  1.511
 AGN  C5B  H5'2  single    0.970  0.020  1.090
 AGN  C5B  H5'1  single    0.970  0.020  1.090
 AGN  C4B  O4'   single    1.418  0.020  1.418
 AGN  C4B  C3B   single    1.534  0.020  1.534
 AGN  C4B  H4B   single    0.970  0.020  1.090
 AGN  O4'  C1B   single    1.411  0.020  1.411
 AGN  C3B  O3'   single    1.428  0.020  1.428
 AGN  C3B  C2B   single    1.518  0.020  1.518
 AGN  C3B  H3B   single    0.970  0.020  1.090
 AGN  O3'  C'    single    1.334  0.020  1.334
 AGN  C2B  C1B   single    1.524  0.020  1.524
 AGN  C2B  H2'1  single    0.970  0.020  1.090
 AGN  C2B  H2'2  single    0.970  0.020  1.090
 AGN  C1B  N9    single    1.438  0.020  1.438
 AGN  C1B  H1'   single    0.970  0.020  1.090
 AGN  C'   O1'   double    1.216  0.020  1.216
 AGN  C'   C1'   single    1.466  0.020  1.466
 AGN  C1'  C2'   aromatic  1.426  0.020  1.426
 AGN  C1'  C6'   aromatic  1.403  0.020  1.403
 AGN  C2'  N2'   single    1.347  0.020  1.347
 AGN  C2'  C3'   aromatic  1.413  0.020  1.413
 AGN  N2'  CM'   single    1.439  0.020  1.439
 AGN  N2'  HN2'  single    0.860  0.020  1.020
 AGN  CM'  HM'1  single    0.970  0.020  1.090
 AGN  CM'  HM'2  single    0.970  0.020  1.090
 AGN  CM'  HM'3  single    0.970  0.020  1.090
 AGN  C3'  C4'   aromatic  1.376  0.020  1.376
 AGN  C3'  H3'   single    0.930  0.020  1.080
 AGN  C4'  C5'   aromatic  1.395  0.020  1.395
 AGN  C4'  H4'   single    0.930  0.020  1.080
 AGN  C5'  C6'   aromatic  1.377  0.020  1.377
 AGN  C5'  H5'   single    0.930  0.020  1.080
 AGN  C6'  H6'   single    0.930  0.020  1.080
 AGN  N9   C8    aromatic  1.377  0.020  1.377
 AGN  N9   C4    aromatic  1.363  0.020  1.363
 AGN  C8   N7    aromatic  1.295  0.020  1.295
 AGN  C8   H8    single    0.930  0.020  1.080
 AGN  N7   C5    aromatic  1.372  0.020  1.372
 AGN  C5   C6    aromatic  1.425  0.020  1.425
 AGN  C5   C4    aromatic  1.381  0.020  1.381
 AGN  C6   O6    double    1.219  0.020  1.219
 AGN  C6   N1    aromatic  1.401  0.020  1.401
 AGN  N1   C2    aromatic  1.365  0.020  1.365
 AGN  N1   HN1   single    0.860  0.020  1.020
 AGN  C2   N2    single    1.339  0.020  1.339
 AGN  C2   N3    aromatic  1.311  0.020  1.311
 AGN  N2   HN21  single    0.890  0.020  1.040
 AGN  N2   HN22  single    0.890  0.020  1.040
 AGN  N3   C4    aromatic  1.338  0.020  1.338

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
 AGN  N3B   PG   O3G   104.24  3.000
 AGN  N3B   PG   O2G   108.92  3.000
 AGN  O3G   PG   O2G   108.83  3.000
 AGN  N3B   PG   O1G   113.14  3.000
 AGN  O3G   PG   O1G   112.43  3.000
 AGN  O2G   PG   O1G   109.11  3.000
 AGN  HOG2  O2G  PG    116.53  3.000
 AGN  HOG3  O3G  PG    117.30  3.000
 AGN  HNB3  N3B  PB    115.88  3.000
 AGN  HNB3  N3B  PG    117.79  3.000
 AGN  PB    N3B  PG    126.03  3.000
 AGN  O3A   PB   O2B   104.59  3.000
 AGN  O3A   PB   O1B   110.84  3.000
 AGN  O2B   PB   O1B   119.05  3.000
 AGN  O3A   PB   N3B   105.27  3.000
 AGN  O2B   PB   N3B   103.57  3.000
 AGN  O1B   PB   N3B   112.33  3.000
 AGN  HOB2  O2B  PB    114.88  3.000
 AGN  PA    O3A  PB    129.70  3.000
 AGN  O5'   PA   O2A   105.33  3.000
 AGN  O5'   PA   O1A   111.72  3.000
 AGN  O2A   PA   O1A   118.41  3.000
 AGN  O5'   PA   O3A   104.55  3.000
 AGN  O2A   PA   O3A   105.28  3.000
 AGN  O1A   PA   O3A   110.46  3.000
 AGN  HOA2  O2A  PA    111.19  3.000
 AGN  C5B   O5'  PA    125.79  3.000
 AGN  H5'1  C5B  H5'2  108.16  3.000
 AGN  H5'1  C5B  C4B   110.08  3.000
 AGN  H5'2  C5B  C4B   109.45  3.000
 AGN  H5'1  C5B  O5'   107.79  3.000
 AGN  H5'2  C5B  O5'   111.89  3.000
 AGN  C4B   C5B  O5'   109.44  3.000
 AGN  H4B   C4B  C3B   109.99  3.000
 AGN  H4B   C4B  O4'   109.69  3.000
 AGN  C3B   C4B  O4'   106.27  3.000
 AGN  H4B   C4B  C5B   106.03  3.000
 AGN  C3B   C4B  C5B   114.58  3.000
 AGN  O4'   C4B  C5B   110.27  3.000
 AGN  C1B   O4'  C4B   111.23  3.000
 AGN  H3B   C3B  C2B   113.60  3.000
 AGN  H3B   C3B  O3'   110.31  3.000
 AGN  C2B   C3B  O3'   110.84  3.000
 AGN  H3B   C3B  C4B   112.80  3.000
 AGN  C2B   C3B  C4B   103.01  3.000
 AGN  O3'   C3B  C4B   105.84  3.000
 AGN  C'    O3'  C3B   118.64  3.000
 AGN  H2'2  C2B  H2'1  107.29  3.000
 AGN  H2'2  C2B  C1B   112.12  3.000
 AGN  H2'1  C2B  C1B   111.81  3.000
 AGN  H2'2  C2B  C3B   113.90  3.000
 AGN  H2'1  C2B  C3B   109.67  3.000
 AGN  C1B   C2B  C3B   102.09  3.000
 AGN  H1'   C1B  N9    105.81  3.000
 AGN  H1'   C1B  C2B   110.73  3.000
 AGN  N9    C1B  C2B   114.54  3.000
 AGN  H1'   C1B  O4'   110.22  3.000
 AGN  N9    C1B  O4'   109.33  3.000
 AGN  C2B   C1B  O4'   106.22  3.000
 AGN  C1'   C'   O1'   125.40  3.000
 AGN  C1'   C'   O3'   112.95  3.000
 AGN  O1'   C'   O3'   121.65  3.000
 AGN  C6'   C1'  C2'   119.40  3.000
 AGN  C6'   C1'  C'    119.89  3.000
 AGN  C2'   C1'  C'    120.71  3.000
 AGN  C3'   C2'  N2'   119.82  3.000
 AGN  C3'   C2'  C1'   117.41  3.000
 AGN  N2'   C2'  C1'   122.77  3.000
 AGN  HN2'  N2'  CM'   118.38  3.000
 AGN  HN2'  N2'  C2'   117.44  3.000
 AGN  CM'   N2'  C2'   124.16  3.000
 AGN  HM'3  CM'  HM'2  107.88  3.000
 AGN  HM'3  CM'  HM'1  107.94  3.000
 AGN  HM'2  CM'  HM'1  107.87  3.000
 AGN  HM'3  CM'  N2'   112.34  3.000
 AGN  HM'2  CM'  N2'   112.43  3.000
 AGN  HM'1  CM'  N2'   108.20  3.000
 AGN  H3'   C3'  C4'   118.96  3.000
 AGN  H3'   C3'  C2'   119.64  3.000
 AGN  C4'   C3'  C2'   121.41  3.000
 AGN  H4'   C4'  C5'   119.89  3.000
 AGN  H4'   C4'  C3'   118.95  3.000
 AGN  C5'   C4'  C3'   121.16  3.000
 AGN  H5'   C5'  C6'   120.59  3.000
 AGN  H5'   C5'  C4'   120.87  3.000
 AGN  C6'   C5'  C4'   118.54  3.000
 AGN  H6'   C6'  C5'   118.70  3.000
 AGN  H6'   C6'  C1'   119.23  3.000
 AGN  C5'   C6'  C1'   122.07  3.000
 AGN  C4    N9   C8    106.24  3.000
 AGN  C4    N9   C1B   125.57  3.000
 AGN  C8    N9   C1B   128.00  3.000
 AGN  H8    C8   N7    125.00  3.000
 AGN  H8    C8   N9    122.11  3.000
 AGN  N7    C8   N9    112.89  3.000
 AGN  C5    N7   C8    104.83  3.000
 AGN  C4    C5   C6    118.72  3.000
 AGN  C4    C5   N7    110.68  3.000
 AGN  C6    C5   N7    130.60  3.000
 AGN  N1    C6   O6    120.59  3.000
 AGN  N1    C6   C5    110.53  3.000
 AGN  O6    C6   C5    128.88  3.000
 AGN  HN1   N1   C2    118.23  3.000
 AGN  HN1   N1   C6    115.61  3.000
 AGN  C2    N1   C6    126.16  3.000
 AGN  N3    C2   N2    119.96  3.000
 AGN  N3    C2   N1    122.95  3.000
 AGN  N2    C2   N1    117.07  3.000
 AGN  HN22  N2   HN21  116.64  3.000
 AGN  HN22  N2   C2    121.35  3.000
 AGN  HN21  N2   C2    117.85  3.000
 AGN  C4    N3   C2    113.18  3.000
 AGN  N3    C4   C5    128.46  3.000
 AGN  N3    C4   N9    126.19  3.000
 AGN  C5    C4   N9    105.36  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
 AGN  CONST_01  C4'   C3'  C2'  C1'     0.00   0.0  0
 AGN  CONST_02  C4'   C5'  C6'  C1'     0.00   0.0  0
 AGN  CONST_03  C5'   C6'  C1'  C2'     0.00   0.0  0
 AGN  CONST_04  C5'   C4'  C3'  C2'     0.00   0.0  0
 AGN  CONST_05  C6'   C1'  C2'  C3'     0.00   0.0  0
 AGN  CONST_06  C6'   C5'  C4'  C3'     0.00   0.0  0
 AGN  CONST_07  C5    N7   C8   N9      0.00   0.0  0
 AGN  CONST_08  N7    C5   C4   N9      0.00   0.0  0
 AGN  CONST_09  C6    C5   C4   N9    180.00   0.0  0
 AGN  CONST_10  C2    N3   C4   N9    180.00   0.0  0
 AGN  CONST_11  C5    C4   N9   C8      0.00   0.0  0
 AGN  CONST_12  N3    C4   N9   C8    180.00   0.0  0
 AGN  CONST_13  C6    C5   N7   C8    180.00   0.0  0
 AGN  CONST_14  C4    C5   N7   C8      0.00   0.0  0
 AGN  CONST_15  C4    N9   C8   N7      0.00   0.0  0
 AGN  CONST_16  N1    C6   C5   N7    180.00   0.0  0
 AGN  CONST_17  N3    C4   C5   N7    180.00   0.0  0
 AGN  CONST_18  C2    N1   C6   C5      0.00   0.0  0
 AGN  CONST_19  C2    N3   C4   C5      0.00   0.0  0
 AGN  CONST_20  N3    C4   C5   C6      0.00   0.0  0
 AGN  CONST_21  N3    C2   N1   C6      0.00   0.0  0
 AGN  CONST_22  C4    C5   C6   N1      0.00   0.0  0
 AGN  CONST_23  C4    N3   C2   N1      0.00   0.0  0
 AGN  CONST_24  N7    C8   N9   C1B   180.00   0.0  0
 AGN  CONST_25  C5    C4   N9   C1B   180.00   0.0  0
 AGN  CONST_26  N3    C4   N9   C1B     0.00   0.0  0
 AGN  CONST_27  C3'   C2'  C1'  C'    180.00   0.0  0
 AGN  CONST_28  C5'   C6'  C1'  C'    180.00   0.0  0
 AGN  CONST_29  C6'   C1'  C2'  N2'   180.00   0.0  0
 AGN  CONST_30  C4'   C3'  C2'  N2'   180.00   0.0  0
 AGN  CONST_31  O6    C6   C5   N7      0.00   0.0  0
 AGN  CONST_32  N2    C2   N1   C6    180.00   0.0  0
 AGN  CONST_33  C4    C5   C6   O6    180.00   0.0  0
 AGN  CONST_34  C2    N1   C6   O6    180.00   0.0  0
 AGN  CONST_35  C4    N3   C2   N2    180.00   0.0  0
 AGN  CONST_36  H8    C8   N9   C1B     0.00   0.0  0
 AGN  CONST_37  H3'   C3'  C2'  C1'   180.00   0.0  0
 AGN  CONST_38  H5'   C5'  C6'  C1'   180.00   0.0  0
 AGN  CONST_39  H6'   C6'  C1'  C2'   180.00   0.0  0
 AGN  CONST_40  H4'   C4'  C3'  C2'   180.00   0.0  0
 AGN  CONST_41  HN1   N1   C6   C5    180.00   0.0  0
 AGN  CONST_42  CM'   N2'  C2'  C1'   180.00   0.0  0
 AGN  CONST_43  C3'   C2'  N2'  CM'     0.00   0.0  0
 AGN  CONST_44  HN2'  N2'  C2'  C1'     0.00   0.0  0
 AGN  CONST_45  HN21  N2   C2   N1    180.00   0.0  0
 AGN  CONST_46  HN22  N2   C2   N1      0.00   0.0  0
 AGN  Var_01    C1'   C'   O3'  C3B  -178.59  30.0  3
 AGN  Var_02    C2'   C1'  C'   O3'  -179.26  30.0  2
 AGN  Var_03    C4B   C5B  O5'  PA   -136.36  30.0  3
 AGN  Var_04    HM'1  CM'  N2'  C2'   179.60  30.0  3
 AGN  Var_05    O1B   PB   N3B  PG   -169.47  30.0  3
 AGN  Var_06    PB    N3B  PG   O1G   -34.71  30.0  3
 AGN  Var_07    O1A   PA   O3A  PB    -26.76  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
 AGN  chir_03  C4B  C5B  O4'  C3B  negativ
 AGN  chir_04  C3B  O3'  C2B  C4B  negativ
 AGN  chir_05  C1B  O4'  N9   C2B  negativ
 AGN  chir_06  PB   O1B  O2B  O3A  both
 AGN  chir_07  PA   O1A  O2A  O5'  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
 AGN  plan-1  O3'   0.020
 AGN  plan-1  C'    0.020
 AGN  plan-1  O1'   0.020
 AGN  plan-1  C1'   0.020
 AGN  plan-2  C'    0.020
 AGN  plan-2  C1'   0.020
 AGN  plan-2  C2'   0.020
 AGN  plan-2  N2'   0.020
 AGN  plan-2  C3'   0.020
 AGN  plan-2  C4'   0.020
 AGN  plan-2  C5'   0.020
 AGN  plan-2  C6'   0.020
 AGN  plan-2  H3'   0.020
 AGN  plan-2  H4'   0.020
 AGN  plan-2  H5'   0.020
 AGN  plan-2  H6'   0.020
 AGN  plan-3  C1B   0.020
 AGN  plan-3  N9    0.020
 AGN  plan-3  C8    0.020
 AGN  plan-3  N7    0.020
 AGN  plan-3  C5    0.020
 AGN  plan-3  C6    0.020
 AGN  plan-3  O6    0.020
 AGN  plan-3  N1    0.020
 AGN  plan-3  C2    0.020
 AGN  plan-3  N2    0.020
 AGN  plan-3  N3    0.020
 AGN  plan-3  C4    0.020
 AGN  plan-3  H8    0.020
 AGN  plan-3  HN1   0.020
 AGN  plan-4  C2'   0.020
 AGN  plan-4  N2'   0.020
 AGN  plan-4  CM'   0.020
 AGN  plan-4  HN2'  0.020
 AGN  plan-5  C2    0.020
 AGN  plan-5  N2    0.020
 AGN  plan-5  HN21  0.020
 AGN  plan-5  HN22  0.020

