# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 12:12:14 2020
#   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  61  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   1.192  -3.2567   1.9526  -6.2691
 AGN  O1G   O  O      0  -0.920  -4.5176   1.1237  -6.5311
 AGN  O2G   O  OP    -1  -0.911  -3.4960   3.1938  -5.4146
 AGN  O3G   O  OP    -1  -0.914  -2.4224   2.2133  -7.5237
 AGN  N3B   N  NH1    0  -0.971  -2.3214   0.8378  -5.2500
 AGN  PB    P  P      0   1.296  -0.6780   0.9761  -4.9718
 AGN  O1B   O  O      0  -0.833   0.1428   0.0051  -5.7820
 AGN  O2B   O  OP    -1  -0.820  -0.2768   2.4204  -4.9124
 AGN  O3A   O  O2     0  -0.753  -0.6626   0.3915  -3.3880
 AGN  PA    P  P      0   1.333   0.5908  -0.3517  -2.6845
 AGN  O1A   O  O      0  -0.813   0.5157  -1.8405  -2.8541
 AGN  O2A   O  OP    -1  -0.812   1.8860   0.3586  -2.9380
 AGN  O5'   O  O2     0  -0.624   0.0791   0.0188  -1.1472
 AGN  C5B   C  CH2    0  -0.142   0.7335  -0.6170  -0.0800
 AGN  C4B   C  CH1    0   0.016   0.6165   0.2426   1.1556
 AGN  O4'   O  O2     0  -0.490  -0.7448   0.3826   1.5203
 AGN  C3B   C  CH1    0  -0.003   1.2691  -0.3696   2.3912
 AGN  O3'   O  O2     0  -0.474   2.6540  -0.0660   2.3612
 AGN  C2B   C  CH2    0  -0.576   0.5028   0.2968   3.5265
 AGN  C1B   C  CH1    0   0.191  -0.8750   0.5667   2.9105
 AGN  C'    C  C      0   0.644   3.4509  -0.6820   3.2348
 AGN  O1'   O  O      0  -0.474   3.0073  -1.4501   4.0659
 AGN  C1'   C  CR6    0  -0.201   4.8648  -0.3297   3.0755
 AGN  C2'   C  CR6    0   0.397   5.8495  -0.8600   3.9606
 AGN  N2'   N  NH1    0  -0.688   5.5442  -1.6949   4.9729
 AGN  CM'   C  CH3    0  -0.534   6.5122  -2.2711   5.8669
 AGN  C3'   C  CR16   0  -0.359   7.1917  -0.4727   3.7472
 AGN  C4'   C  CR16   0  -0.232   7.5383   0.3787   2.7232
 AGN  C5'   C  CR16   0  -0.284   6.5753   0.8932   1.8545
 AGN  C6'   C  CR16   0  -0.273   5.2595   0.5341   2.0436
 AGN  N9    N  NR5    0  -0.532  -1.9114  -0.3138   3.3938
 AGN  C8    C  CR15   0   0.099  -1.8548  -1.6808   3.5188
 AGN  N7    N  N      0  -0.439  -2.9745  -2.2002   3.9130
 AGN  C5    C  CR56   0  -0.097  -3.8242  -1.1318   4.0500
 AGN  C6    C  CR6    0   0.506  -5.1908  -1.0794   4.4492
 AGN  O6    O  OC     0  -0.473  -5.9290  -1.9938   4.7744
 AGN  N1    N  NR16   0  -0.727  -5.6573   0.2416   4.4327
 AGN  C2    C  CR6    0   0.692  -4.9343   1.3470   4.0871
 AGN  N2    N  NH2    0  -0.831  -5.5560   2.5316   4.1666
 AGN  N3    N  N      0  -0.514  -3.6773   1.2916   3.7220
 AGN  C4    C  CR56   0   0.514  -3.1821   0.0478   3.7237
 AGN  HNB3  H  HNH1   0   0.340  -2.6112  -0.1197  -5.4044
 AGN  H5'2  H  HCH2   0   0.207   0.3006  -1.6051   0.1219
 AGN  H5'1  H  HCH2   0   0.210   1.8030  -0.7667  -0.2753
 AGN  H4B   H  HCH1   0   0.240   1.0628   1.2285   0.9609
 AGN  H3B   H  HCH1   0   0.259   1.1326  -1.4565   2.3976
 AGN  H2'1  H  HCH2   0   0.293   0.4507  -0.2997   4.4348
 AGN  H2'2  H  HCH2   0   0.292   0.9786   1.2464   3.7770
 AGN  H1'   H  HCH1   0   0.270  -1.2160   1.5792   3.1351
 AGN  HN2'  H  HNH1   0   0.407   4.5818  -1.9711   5.0679
 AGN  HM'1  H  HCH3   0   0.262   5.9827  -2.8920   6.5843
 AGN  HM'2  H  HCH3   0   0.232   7.2388  -2.9025   5.3481
 AGN  HM'3  H  HCH3   0   0.234   7.0651  -1.5128   6.4263
 AGN  H3'   H  HCR6   0   0.273   7.9673  -0.8496   4.3994
 AGN  H4'   H  HCR6   0   0.261   8.5795   0.6475   2.5961
 AGN  H5'   H  HCR6   0   0.253   6.8527   1.5574   1.0479
 AGN  H6'   H  HCR6   0   0.262   4.5117   0.9311   1.3715
 AGN  H8    H  HCR5   0   0.289  -0.9538  -2.2365   3.3052
 AGN  HN1   H  HNR6   0   0.425  -6.6235   0.3677   4.7069
 AGN  HN21  H  HNH2   0   0.413  -5.0855   3.3300   3.7756
 AGN  HN22  H  HNH2   0   0.415  -6.5584   2.5888   4.2271

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   deloc     1.532  0.020  1.532
 AGN  PG   O2G   deloc     1.526  0.020  1.526
 AGN  PG   O3G   deloc     1.529  0.020  1.529
 AGN  PG   N3B   single    1.777  0.020  1.777
 AGN  N3B  PB    single    1.673  0.020  1.673
 AGN  N3B  HNB3  single    0.890  0.020  1.040
 AGN  PB   O1B   deloc     1.508  0.020  1.508
 AGN  PB   O2B   deloc     1.500  0.020  1.500
 AGN  PB   O3A   single    1.688  0.020  1.688
 AGN  O3A  PA    single    1.618  0.020  1.618
 AGN  PA   O1A   deloc     1.500  0.020  1.500
 AGN  PA   O2A   deloc     1.499  0.020  1.499
 AGN  PA   O5'   single    1.662  0.020  1.662
 AGN  O5'  C5B   single    1.404  0.020  1.404
 AGN  C5B  C4B   single    1.510  0.020  1.510
 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    1.416  0.020  1.416
 AGN  C4B  C3B   single    1.526  0.020  1.526
 AGN  C4B  H4B   single    0.970  0.020  1.090
 AGN  O4'  C1B   single    1.408  0.020  1.408
 AGN  C3B  O3'   single    1.418  0.020  1.418
 AGN  C3B  C2B   single    1.523  0.020  1.523
 AGN  C3B  H3B   single    0.970  0.020  1.090
 AGN  O3'  C'    single    1.333  0.020  1.333
 AGN  C2B  C1B   single    1.533  0.020  1.533
 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    1.443  0.020  1.443
 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  1.402  0.020  1.402
 AGN  C2'  N2'   single    1.347  0.020  1.347
 AGN  C2'  C3'   aromatic  1.413  0.020  1.413
 AGN  N2'  CM'   single    1.438  0.020  1.438
 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  1.374  0.020  1.374
 AGN  N9   C4    aromatic  1.362  0.020  1.362
 AGN  C8   N7    aromatic  1.296  0.020  1.296
 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  1.382  0.020  1.382
 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    1.340  0.020  1.340
 AGN  C2   N3    aromatic  1.310  0.020  1.310
 AGN  N2   HN21  single    0.890  0.020  1.040
 AGN  N2   HN22  single    0.890  0.020  1.040
 AGN  N3   C4    aromatic  1.339  0.020  1.339

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   106.88  3.000
 AGN  N3B   PG   O2G   105.77  3.000
 AGN  O3G   PG   O2G   113.98  3.000
 AGN  N3B   PG   O1G   101.06  3.000
 AGN  O3G   PG   O1G   113.65  3.000
 AGN  O2G   PG   O1G   114.01  3.000
 AGN  HNB3  N3B  PB    112.64  3.000
 AGN  HNB3  N3B  PG    110.81  3.000
 AGN  PB    N3B  PG    124.11  3.000
 AGN  O3A   PB   O2B   107.08  3.000
 AGN  O3A   PB   O1B   106.03  3.000
 AGN  O2B   PB   O1B   119.72  3.000
 AGN  O3A   PB   N3B    97.84  3.000
 AGN  O2B   PB   N3B   110.43  3.000
 AGN  O1B   PB   N3B   113.10  3.000
 AGN  PA    O3A  PB    125.03  3.000
 AGN  O5'   PA   O2A   108.47  3.000
 AGN  O5'   PA   O1A   108.08  3.000
 AGN  O2A   PA   O1A   119.63  3.000
 AGN  O5'   PA   O3A    93.51  3.000
 AGN  O2A   PA   O3A   112.22  3.000
 AGN  O1A   PA   O3A   111.58  3.000
 AGN  C5B   O5'  PA    117.30  3.000
 AGN  H5'1  C5B  H5'2  107.11  3.000
 AGN  H5'1  C5B  C4B   107.39  3.000
 AGN  H5'2  C5B  C4B   109.36  3.000
 AGN  H5'1  C5B  O5'   112.38  3.000
 AGN  H5'2  C5B  O5'   111.33  3.000
 AGN  C4B   C5B  O5'   109.16  3.000
 AGN  H4B   C4B  C3B   109.24  3.000
 AGN  H4B   C4B  O4'   110.31  3.000
 AGN  C3B   C4B  O4'   104.02  3.000
 AGN  H4B   C4B  C5B   109.51  3.000
 AGN  C3B   C4B  C5B   113.66  3.000
 AGN  O4'   C4B  C5B   109.97  3.000
 AGN  C1B   O4'  C4B   110.85  3.000
 AGN  H3B   C3B  C2B   111.53  3.000
 AGN  H3B   C3B  O3'   109.53  3.000
 AGN  C2B   C3B  O3'   114.42  3.000
 AGN  H3B   C3B  C4B   110.46  3.000
 AGN  C2B   C3B  C4B   102.29  3.000
 AGN  O3'   C3B  C4B   108.35  3.000
 AGN  C'    O3'  C3B   118.09  3.000
 AGN  H2'2  C2B  H2'1  107.84  3.000
 AGN  H2'2  C2B  C1B   109.32  3.000
 AGN  H2'1  C2B  C1B   112.89  3.000
 AGN  H2'2  C2B  C3B   109.42  3.000
 AGN  H2'1  C2B  C3B   113.99  3.000
 AGN  C1B   C2B  C3B   103.28  3.000
 AGN  H1'   C1B  N9    105.82  3.000
 AGN  H1'   C1B  C2B   111.18  3.000
 AGN  N9    C1B  C2B   113.79  3.000
 AGN  H1'   C1B  O4'   110.68  3.000
 AGN  N9    C1B  O4'   108.49  3.000
 AGN  C2B   C1B  O4'   106.89  3.000
 AGN  C1'   C'   O1'   125.32  3.000
 AGN  C1'   C'   O3'   113.22  3.000
 AGN  O1'   C'   O3'   121.45  3.000
 AGN  C6'   C1'  C2'   119.43  3.000
 AGN  C6'   C1'  C'    119.97  3.000
 AGN  C2'   C1'  C'    120.61  3.000
 AGN  C3'   C2'  N2'   119.90  3.000
 AGN  C3'   C2'  C1'   117.40  3.000
 AGN  N2'   C2'  C1'   122.70  3.000
 AGN  HN2'  N2'  CM'   118.38  3.000
 AGN  HN2'  N2'  C2'   117.26  3.000
 AGN  CM'   N2'  C2'   124.26  3.000
 AGN  HM'3  CM'  HM'2  107.90  3.000
 AGN  HM'3  CM'  HM'1  107.77  3.000
 AGN  HM'2  CM'  HM'1  107.89  3.000
 AGN  HM'3  CM'  N2'   112.38  3.000
 AGN  HM'2  CM'  N2'   112.56  3.000
 AGN  HM'1  CM'  N2'   108.14  3.000
 AGN  H3'   C3'  C4'   118.94  3.000
 AGN  H3'   C3'  C2'   119.65  3.000
 AGN  C4'   C3'  C2'   121.41  3.000
 AGN  H4'   C4'  C5'   119.94  3.000
 AGN  H4'   C4'  C3'   118.89  3.000
 AGN  C5'   C4'  C3'   121.17  3.000
 AGN  H5'   C5'  C6'   120.52  3.000
 AGN  H5'   C5'  C4'   120.93  3.000
 AGN  C6'   C5'  C4'   118.55  3.000
 AGN  H6'   C6'  C5'   118.68  3.000
 AGN  H6'   C6'  C1'   119.27  3.000
 AGN  C5'   C6'  C1'   122.05  3.000
 AGN  C4    N9   C8    106.29  3.000
 AGN  C4    N9   C1B   126.10  3.000
 AGN  C8    N9   C1B   127.44  3.000
 AGN  H8    C8   N7    125.09  3.000
 AGN  H8    C8   N9    121.90  3.000
 AGN  N7    C8   N9    113.02  3.000
 AGN  C5    N7   C8    104.68  3.000
 AGN  C4    C5   C6    118.71  3.000
 AGN  C4    C5   N7    110.69  3.000
 AGN  C6    C5   N7    130.60  3.000
 AGN  N1    C6   O6    120.57  3.000
 AGN  N1    C6   C5    110.53  3.000
 AGN  O6    C6   C5    128.89  3.000
 AGN  HN1   N1   C2    118.24  3.000
 AGN  HN1   N1   C6    115.60  3.000
 AGN  C2    N1   C6    126.16  3.000
 AGN  N3    C2   N2    119.93  3.000
 AGN  N3    C2   N1    122.99  3.000
 AGN  N2    C2   N1    117.06  3.000
 AGN  HN22  N2   HN21  116.39  3.000
 AGN  HN22  N2   C2    121.08  3.000
 AGN  HN21  N2   C2    117.49  3.000
 AGN  C4    N3   C2    113.19  3.000
 AGN  N3    C4   C5    128.42  3.000
 AGN  N3    C4   N9    126.26  3.000
 AGN  C5    C4   N9    105.31  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  Var_01    C1'   C'   O3'  C3B   177.74  30.0  3
 AGN  Var_02    C2'   C1'  C'   O3'   177.64  30.0  2
 AGN  Var_03    C4B   C5B  O5'  PA    154.44  30.0  3
 AGN  Var_04    HM'1  CM'  N2'  C2'   179.49  30.0  3
 AGN  Var_05    O1B   PB   N3B  PG   -102.32  30.0  3
 AGN  Var_06    PB    N3B  PG   O1G   162.41  30.0  3
 AGN  Var_07    O1A   PA   O3A  PB    -91.95  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

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

