# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 08:56:57 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 5'-O-[(S)-hydroxy{[(S)-hydroxy({(S)-hydroxy[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]([O-])=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
 CAG  CAG  5'-O-[(S)-hydroxy{[(S)-hydroxy({(S)-hydroxy[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]guanosine  ligand  63  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CAG
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
 CAG  PG    P  P      0   1.337  -1.4227   0.1002   4.2718
 CAG  O1G   O  O      0  -0.790  -2.3067   1.2927   4.4677
 CAG  O2G   O  OP    -1  -0.794  -1.5530  -1.0910   5.1668
 CAG  O3G   O  O2     0  -0.621   0.1512   0.6003   4.2410
 CAG  PB    P  P      0   1.353  -2.2637  -1.6420   2.1240
 CAG  O1B   O  O      0  -0.794  -1.4279  -2.8746   2.2341
 CAG  O2B   O  OP    -1  -0.794  -3.6631  -1.5925   2.6424
 CAG  O3B   O  O2     0  -0.735  -1.4237  -0.3432   2.6967
 CAG  PA    P  P      0   1.350  -2.4161  -2.0960  -0.7212
 CAG  O1A   O  O      0  -0.774  -1.0754  -2.4629  -1.2862
 CAG  O2A   O  OP    -1  -0.796  -3.4242  -3.1643  -0.4372
 CAG  O3A   O  O2     0  -0.736  -2.2331  -1.1017   0.5638
 CAG  O5'   O  O2     0  -0.617  -3.0970  -0.9296  -1.6679
 CAG  C5B   C  CH2    0  -0.151  -3.4114  -1.2948  -2.9906
 CAG  C4B   C  CH1    0  -0.042  -3.3406  -0.0679  -3.8811
 CAG  O4'   O  O2     0  -0.491  -2.0709   0.5808  -3.7628
 CAG  C3B   C  CH1    0  -0.032  -3.4822  -0.4343  -5.3514
 CAG  O3'   O  OH1    0  -0.669  -4.0072   0.6658  -6.0480
 CAG  C2B   C  CH1    0  -0.051  -2.0181  -0.6766  -5.7323
 CAG  O2'   O  OH1    0  -0.653  -1.7311  -0.5325  -7.0911
 CAG  C1B   C  CH1    0   0.223  -1.3213   0.4237  -4.9315
 CAG  N9    N  NR5    0  -0.539   0.0439   0.1187  -4.5793
 CAG  C8    C  CR15   0   0.055   0.4773  -0.7581  -3.6120
 CAG  N7    N  N      0  -0.451   1.7725  -0.8221  -3.5442
 CAG  C5    C  CR5    0  -0.097   2.2204   0.0454  -4.5070
 CAG  C6    C  C      0   0.501   3.5449   0.3996  -4.8913
 CAG  O6    O  OC     0  -0.476   4.6061  -0.0066  -4.4471
 CAG  N1    N  NC1    0  -0.726   3.5214   1.3471  -5.9232
 CAG  C2    C  C      0   0.684   2.4053   1.8763  -6.5046
 CAG  N2    N  NH2    0  -0.832   2.5981   2.8033  -7.4578
 CAG  N3    N  N      0  -0.510   1.1901   1.5450  -6.1494
 CAG  C4    C  CR5    0   0.505   1.1572   0.6421  -5.1590
 CAG  C'    C  CH1    0  -0.010   0.6703   1.1705   5.4276
 CAG  CM'   C  CH3    0  -0.662   0.8859   2.6632   5.2215
 CAG  C1'   C  CR6    0   0.133   1.9839   0.4765   5.7429
 CAG  C2'   C  CR6    0   0.179   2.4407   0.1329   7.0156
 CAG  N2'   N  N      1   0.325   1.6662   0.4420   8.2085
 CAG  O'L   O  O     -1  -0.372   1.6743  -0.3646   9.1082
 CAG  O'M   O  O      0  -0.373   1.0713   1.4943   8.2508
 CAG  C3'   C  CR16   0  -0.260   3.6490  -0.5224   7.2303
 CAG  C4'   C  CR16   0  -0.269   4.4595  -0.8209   6.1534
 CAG  C5'   C  CR16   0  -0.214   4.0385  -0.4874   4.8728
 CAG  C6'   C  CR16   0  -0.301   2.8187   0.1372   4.6779
 CAG  H5'1  H  HCH2   0   0.206  -2.7335  -2.0715  -3.3660
 CAG  H5'2  H  HCH2   0   0.228  -4.4266  -1.7029  -3.0537
 CAG  H4B   H  HCH1   0   0.261  -4.1130   0.6454  -3.5779
 CAG  H3B   H  HCH1   0   0.251  -4.0974  -1.3333  -5.4902
 CAG  HO3   H  HOH1   0   0.449  -3.7702   0.5680  -6.9777
 CAG  H2'   H  HCH1   0   0.250  -1.7038  -1.6583  -5.3558
 CAG  HO2   H  HOH1   0   0.469  -1.9376  -1.3586  -7.5395
 CAG  H1'   H  HCH1   0   0.258  -1.2886   1.3481  -5.5192
 CAG  H8    H  HCR5   0   0.321  -0.2062  -1.3020  -2.9706
 CAG  H1    H  HNC1   0   0.424   4.4264   1.6608  -6.2498
 CAG  H21   H  HNH2   0   0.410   1.7981   3.0628  -8.0102
 CAG  H22   H  HNH2   0   0.413   3.4898   2.8820  -7.9177
 CAG  H'    H  HCH1   0   0.229  -0.0313   1.0295   6.2527
 CAG  HCM1  H  HCH3   0   0.229   1.5726   2.8448   4.3934
 CAG  HCM2  H  HCH3   0   0.242  -0.0653   3.1446   4.9948
 CAG  HCM3  H  HCH3   0   0.234   1.3010   3.1283   6.1138
 CAG  H3'   H  HCR6   0   0.293   3.9643  -0.7773   8.2320
 CAG  H4'   H  HCR6   0   0.275   5.4091  -1.3121   6.3142
 CAG  H5'   H  HCR6   0   0.273   4.6610  -0.7191   4.0188
 CAG  H6'   H  HCR6   0   0.273   2.5023   0.3631   3.6694

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
 CAG  PG   O1G   deloc     1.497  0.020  1.497
 CAG  PG   O2G   deloc     1.496  0.020  1.496
 CAG  PG   O3G   single    1.652  0.020  1.652
 CAG  PG   O3B   single    1.636  0.020  1.636
 CAG  O3G  C'    single    1.415  0.020  1.415
 CAG  PB   O1B   deloc     1.493  0.020  1.493
 CAG  PB   O2B   deloc     1.493  0.020  1.493
 CAG  PB   O3B   single    1.649  0.020  1.649
 CAG  PB   O3A   single    1.651  0.020  1.651
 CAG  PA   O1A   deloc     1.500  0.020  1.500
 CAG  PA   O2A   deloc     1.496  0.020  1.496
 CAG  PA   O3A   single    1.635  0.020  1.635
 CAG  PA   O5'   single    1.649  0.020  1.649
 CAG  O5'  C5B   single    1.408  0.020  1.408
 CAG  C5B  C4B   single    1.518  0.020  1.518
 CAG  C5B  H5'1  single    0.970  0.020  1.090
 CAG  C5B  H5'2  single    0.970  0.020  1.090
 CAG  C4B  O4'   single    1.431  0.020  1.431
 CAG  C4B  C3B   single    1.522  0.020  1.522
 CAG  C4B  H4B   single    0.970  0.020  1.090
 CAG  O4'  C1B   single    1.397  0.020  1.397
 CAG  C3B  O3'   single    1.404  0.020  1.404
 CAG  C3B  C2B   single    1.532  0.020  1.532
 CAG  C3B  H3B   single    0.970  0.020  1.090
 CAG  O3'  HO3   single    0.850  0.020  0.980
 CAG  C2B  O2'   single    1.396  0.020  1.396
 CAG  C2B  C1B   single    1.529  0.020  1.529
 CAG  C2B  H2'   single    0.970  0.020  1.090
 CAG  O2'  HO2   single    0.850  0.020  0.980
 CAG  C1B  N9    single    1.442  0.020  1.442
 CAG  C1B  H1'   single    0.970  0.020  1.090
 CAG  N9   C8    aromatic  1.376  0.020  1.376
 CAG  N9   C4    aromatic  1.360  0.020  1.360
 CAG  C8   N7    aromatic  1.299  0.020  1.299
 CAG  C8   H8    single    0.930  0.020  1.080
 CAG  N7   C5    aromatic  1.371  0.020  1.371
 CAG  C5   C6    aromatic  1.424  0.020  1.424
 CAG  C5   C4    aromatic  1.383  0.020  1.383
 CAG  C6   O6    double    1.220  0.020  1.220
 CAG  C6   N1    aromatic  1.401  0.020  1.401
 CAG  N1   C2    aromatic  1.365  0.020  1.365
 CAG  N1   H1    single    0.860  0.020  1.020
 CAG  C2   N2    single    1.344  0.020  1.344
 CAG  C2   N3    aromatic  1.309  0.020  1.309
 CAG  N2   H21   single    0.890  0.020  1.040
 CAG  N2   H22   single    0.890  0.020  1.040
 CAG  N3   C4    aromatic  1.341  0.020  1.341
 CAG  C'   CM'   single    1.522  0.020  1.522
 CAG  C'   C1'   single    1.519  0.020  1.519
 CAG  C'   H'    single    0.970  0.020  1.090
 CAG  CM'  HCM1  single    0.970  0.020  1.090
 CAG  CM'  HCM2  single    0.970  0.020  1.090
 CAG  CM'  HCM3  single    0.970  0.020  1.090
 CAG  C1'  C2'   aromatic  1.395  0.020  1.395
 CAG  C1'  C6'   aromatic  1.395  0.020  1.395
 CAG  C2'  N2'   single    1.456  0.020  1.456
 CAG  C2'  C3'   aromatic  1.391  0.020  1.391
 CAG  N2'  O'L   single    1.208  0.020  1.208
 CAG  N2'  O'M   double    1.210  0.020  1.210
 CAG  C3'  C4'   aromatic  1.380  0.020  1.380
 CAG  C3'  H3'   single    0.930  0.020  1.080
 CAG  C4'  C5'   aromatic  1.389  0.020  1.389
 CAG  C4'  H4'   single    0.930  0.020  1.080
 CAG  C5'  C6'   aromatic  1.384  0.020  1.384
 CAG  C5'  H5'   single    0.930  0.020  1.080
 CAG  C6'  H6'   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
 CAG  O3B   PG   O3G    93.71  3.000
 CAG  O3B   PG   O2G   111.11  3.000
 CAG  O3G   PG   O2G   109.59  3.000
 CAG  O3B   PG   O1G   109.96  3.000
 CAG  O3G   PG   O1G   108.90  3.000
 CAG  O2G   PG   O1G   120.31  3.000
 CAG  C'    O3G  PG    117.12  3.000
 CAG  O3A   PB   O3B    93.50  3.000
 CAG  O3A   PB   O2B   109.54  3.000
 CAG  O3B   PB   O2B   109.31  3.000
 CAG  O3A   PB   O1B   109.23  3.000
 CAG  O3B   PB   O1B   109.84  3.000
 CAG  O2B   PB   O1B   121.76  3.000
 CAG  PB    O3B  PG    123.23  3.000
 CAG  O5'   PA   O3A    93.85  3.000
 CAG  O5'   PA   O2A   109.62  3.000
 CAG  O3A   PA   O2A   111.13  3.000
 CAG  O5'   PA   O1A   109.01  3.000
 CAG  O3A   PA   O1A   110.16  3.000
 CAG  O2A   PA   O1A   119.93  3.000
 CAG  PA    O3A  PB    122.78  3.000
 CAG  C5B   O5'  PA    116.62  3.000
 CAG  H5'2  C5B  H5'1  106.80  3.000
 CAG  H5'2  C5B  C4B   108.08  3.000
 CAG  H5'1  C5B  C4B   110.04  3.000
 CAG  H5'2  C5B  O5'   110.95  3.000
 CAG  H5'1  C5B  O5'   111.54  3.000
 CAG  C4B   C5B  O5'   109.34  3.000
 CAG  H4B   C4B  C3B   111.04  3.000
 CAG  H4B   C4B  O4'   107.94  3.000
 CAG  C3B   C4B  O4'   105.75  3.000
 CAG  H4B   C4B  C5B   109.36  3.000
 CAG  C3B   C4B  C5B   111.59  3.000
 CAG  O4'   C4B  C5B   111.07  3.000
 CAG  C1B   O4'  C4B   110.85  3.000
 CAG  H3B   C3B  C2B   111.99  3.000
 CAG  H3B   C3B  O3'   111.67  3.000
 CAG  C2B   C3B  O3'   110.97  3.000
 CAG  H3B   C3B  C4B   111.79  3.000
 CAG  C2B   C3B  C4B   100.92  3.000
 CAG  O3'   C3B  C4B   109.00  3.000
 CAG  HO3   O3'  C3B   107.88  3.000
 CAG  H2'   C2B  C1B   109.48  3.000
 CAG  H2'   C2B  O2'   111.55  3.000
 CAG  C1B   C2B  O2'   109.98  3.000
 CAG  H2'   C2B  C3B   109.26  3.000
 CAG  C1B   C2B  C3B   101.04  3.000
 CAG  O2'   C2B  C3B   114.97  3.000
 CAG  HO2   O2'  C2B   108.71  3.000
 CAG  H1'   C1B  N9    106.32  3.000
 CAG  H1'   C1B  C2B   109.86  3.000
 CAG  N9    C1B  C2B   114.02  3.000
 CAG  H1'   C1B  O4'   111.70  3.000
 CAG  N9    C1B  O4'   109.10  3.000
 CAG  C2B   C1B  O4'   105.93  3.000
 CAG  C4    N9   C8    106.69  3.000
 CAG  C4    N9   C1B   126.11  3.000
 CAG  C8    N9   C1B   127.20  3.000
 CAG  H8    C8   N7    124.99  3.000
 CAG  H8    C8   N9    122.51  3.000
 CAG  N7    C8   N9    112.48  3.000
 CAG  C5    N7   C8    104.95  3.000
 CAG  C4    C5   C6    118.73  3.000
 CAG  C4    C5   N7    110.67  3.000
 CAG  C6    C5   N7    130.60  3.000
 CAG  N1    C6   O6    120.52  3.000
 CAG  N1    C6   C5    110.57  3.000
 CAG  O6    C6   C5    128.91  3.000
 CAG  H1    N1   C2    118.26  3.000
 CAG  H1    N1   C6    115.61  3.000
 CAG  C2    N1   C6    126.13  3.000
 CAG  N3    C2   N2    120.03  3.000
 CAG  N3    C2   N1    123.05  3.000
 CAG  N2    C2   N1    116.89  3.000
 CAG  H22   N2   H21   115.68  3.000
 CAG  H22   N2   C2    120.35  3.000
 CAG  H21   N2   C2    116.96  3.000
 CAG  C4    N3   C2    113.19  3.000
 CAG  N3    C4   C5    128.33  3.000
 CAG  N3    C4   N9    126.46  3.000
 CAG  C5    C4   N9    105.21  3.000
 CAG  H'    C'   C1'   109.87  3.000
 CAG  H'    C'   CM'   108.65  3.000
 CAG  C1'   C'   CM'   110.71  3.000
 CAG  H'    C'   O3G   110.23  3.000
 CAG  C1'   C'   O3G   107.89  3.000
 CAG  CM'   C'   O3G   109.48  3.000
 CAG  HCM3  CM'  HCM2  108.34  3.000
 CAG  HCM3  CM'  HCM1  108.12  3.000
 CAG  HCM2  CM'  HCM1  108.54  3.000
 CAG  HCM3  CM'  C'    111.22  3.000
 CAG  HCM2  CM'  C'    109.74  3.000
 CAG  HCM1  CM'  C'    110.80  3.000
 CAG  C6'   C1'  C2'   116.14  3.000
 CAG  C6'   C1'  C'    118.05  3.000
 CAG  C2'   C1'  C'    125.81  3.000
 CAG  C3'   C2'  N2'   115.83  3.000
 CAG  C3'   C2'  C1'   122.76  3.000
 CAG  N2'   C2'  C1'   121.41  3.000
 CAG  O'M   N2'  O'L   123.92  3.000
 CAG  O'M   N2'  C2'   118.36  3.000
 CAG  O'L   N2'  C2'   117.71  3.000
 CAG  H3'   C3'  C4'   120.06  3.000
 CAG  H3'   C3'  C2'   120.50  3.000
 CAG  C4'   C3'  C2'   119.43  3.000
 CAG  H4'   C4'  C5'   120.84  3.000
 CAG  H4'   C4'  C3'   119.86  3.000
 CAG  C5'   C4'  C3'   119.31  3.000
 CAG  H5'   C5'  C6'   119.51  3.000
 CAG  H5'   C5'  C4'   120.13  3.000
 CAG  C6'   C5'  C4'   120.36  3.000
 CAG  H6'   C6'  C5'   118.92  3.000
 CAG  H6'   C6'  C1'   119.10  3.000
 CAG  C5'   C6'  C1'   121.98  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
 CAG  CONST_01  C5   N7   C8   N9      0.00   0.0  0
 CAG  CONST_02  N7   C5   C4   N9      0.00   0.0  0
 CAG  CONST_03  C6   C5   C4   N9    180.00   0.0  0
 CAG  CONST_04  C2   N3   C4   N9    180.00   0.0  0
 CAG  CONST_05  C5   C4   N9   C8      0.00   0.0  0
 CAG  CONST_06  N3   C4   N9   C8    180.00   0.0  0
 CAG  CONST_07  C6   C5   N7   C8    180.00   0.0  0
 CAG  CONST_08  C4   C5   N7   C8      0.00   0.0  0
 CAG  CONST_09  C4   N9   C8   N7      0.00   0.0  0
 CAG  CONST_10  N1   C6   C5   N7    180.00   0.0  0
 CAG  CONST_11  N3   C4   C5   N7    180.00   0.0  0
 CAG  CONST_12  C2   N1   C6   C5      0.00   0.0  0
 CAG  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 CAG  CONST_14  N3   C4   C5   C6      0.00   0.0  0
 CAG  CONST_15  N3   C2   N1   C6      0.00   0.0  0
 CAG  CONST_16  C4   C5   C6   N1      0.00   0.0  0
 CAG  CONST_17  C4   N3   C2   N1      0.00   0.0  0
 CAG  CONST_18  C4'  C3'  C2'  C1'     0.00   0.0  0
 CAG  CONST_19  C4'  C5'  C6'  C1'     0.00   0.0  0
 CAG  CONST_20  C5'  C6'  C1'  C2'     0.00   0.0  0
 CAG  CONST_21  C5'  C4'  C3'  C2'     0.00   0.0  0
 CAG  CONST_22  C6'  C1'  C2'  C3'     0.00   0.0  0
 CAG  CONST_23  C6'  C5'  C4'  C3'     0.00   0.0  0
 CAG  CONST_24  N7   C8   N9   C1B   180.00   0.0  0
 CAG  CONST_25  C5   C4   N9   C1B   180.00   0.0  0
 CAG  CONST_26  N3   C4   N9   C1B     0.00   0.0  0
 CAG  CONST_27  O6   C6   C5   N7      0.00   0.0  0
 CAG  CONST_28  N2   C2   N1   C6    180.00   0.0  0
 CAG  CONST_29  C4   C5   C6   O6    180.00   0.0  0
 CAG  CONST_30  C2   N1   C6   O6    180.00   0.0  0
 CAG  CONST_31  C4   N3   C2   N2    180.00   0.0  0
 CAG  CONST_32  C3'  C2'  C1'  C'    180.00   0.0  0
 CAG  CONST_33  C5'  C6'  C1'  C'    180.00   0.0  0
 CAG  CONST_34  C6'  C1'  C2'  N2'   180.00   0.0  0
 CAG  CONST_35  C4'  C3'  C2'  N2'   180.00   0.0  0
 CAG  CONST_36  H8   C8   N9   C1B     0.00   0.0  0
 CAG  CONST_37  H1   N1   C6   C5    180.00   0.0  0
 CAG  CONST_38  H3'  C3'  C2'  C1'   180.00   0.0  0
 CAG  CONST_39  H5'  C5'  C6'  C1'   180.00   0.0  0
 CAG  CONST_40  H6'  C6'  C1'  C2'   180.00   0.0  0
 CAG  CONST_41  H4'  C4'  C3'  C2'   180.00   0.0  0
 CAG  CONST_46  H21  N2   C2   N1    180.00   0.0  0
 CAG  Var_01    C4B  C5B  O5'  PA   -151.43  30.0  3
 CAG  Var_02    O1B  PB   O3B  PG    -87.56  30.0  2
 CAG  Var_03    O1A  PA   O3A  PB    -97.69  30.0  2

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
 CAG  chir_04  C4B  C5B  O4'  C3B  negativ
 CAG  chir_05  C3B  O3'  C4B  C2B  positiv
 CAG  chir_06  C2B  O2'  C3B  C1B  positiv
 CAG  chir_07  C1B  O4'  N9   C2B  negativ
 CAG  chir_08  C'   O3G  CM'  C1'  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
 CAG  plan-1  C'   0.020
 CAG  plan-1  C1'  0.020
 CAG  plan-1  C2'  0.020
 CAG  plan-1  N2'  0.020
 CAG  plan-1  C3'  0.020
 CAG  plan-1  C4'  0.020
 CAG  plan-1  C5'  0.020
 CAG  plan-1  C6'  0.020
 CAG  plan-1  H3'  0.020
 CAG  plan-1  H4'  0.020
 CAG  plan-1  H5'  0.020
 CAG  plan-1  H6'  0.020
 CAG  plan-2  C1B  0.020
 CAG  plan-2  N9   0.020
 CAG  plan-2  C8   0.020
 CAG  plan-2  N7   0.020
 CAG  plan-2  C5   0.020
 CAG  plan-2  C6   0.020
 CAG  plan-2  O6   0.020
 CAG  plan-2  N1   0.020
 CAG  plan-2  C2   0.020
 CAG  plan-2  N2   0.020
 CAG  plan-2  N3   0.020
 CAG  plan-2  C4   0.020
 CAG  plan-2  H8   0.020
 CAG  plan-2  H1   0.020
 CAG  plan-3  C2   0.020
 CAG  plan-3  N2   0.020
 CAG  plan-3  H21  0.020
 CAG  plan-3  H22  0.020
 CAG  plan-4  C2'  0.020
 CAG  plan-4  N2'  0.020
 CAG  plan-4  O'L  0.020
 CAG  plan-4  O'M  0.020

