# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 05:39:43 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: 5'-O-[(R)-{[(S)-{[(S)-{[2-amino-4-(phenylcarbonyl)phenyl]amino}(hydroxy)phosphoryl]amino}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=O)Nc4ccc(cc4N)C(=O)c5ccccc5)[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
 DBG  DBG  5'-O-[(R)-{[(S)-{[(S)-{[2-amino-4-(phenylcarbonyl)phenyl]amino}(hydroxy)phosphoryl]amino}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine  ligand  71  47  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DBG
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
 DBG  C22   C  C1     0  -0.284   3.9900   6.3002  -3.0878
 DBG  C21   C  C1     0  -0.253   4.3695   7.0380  -4.2007
 DBG  C20   C  C1     0  -0.254   5.7155   7.2390  -4.4777
 DBG  C19   C  C1     0  -0.248   6.6821   6.6878  -3.6451
 DBG  C18   C  C1     0  -0.277   6.3025   5.9306  -2.5480
 DBG  C17   C  C      0  -0.028   4.9537   5.7403  -2.2506
 DBG  C16   C  C      0   0.325   4.5897   4.8442  -1.1113
 DBG  O16   O  O      0  -0.434   5.2703   3.8445  -0.9191
 DBG  C15   C  CR6    0   0.215   1.8093   4.3858   1.3620
 DBG  N15   N  NH2    0  -0.910   1.2686   3.3762   2.1685
 DBG  C14   C  CR16   0  -0.351   2.8856   4.1618   0.5365
 DBG  C13   C  CR6    0  -0.039   3.4438   5.1711  -0.2654
 DBG  C12   C  CR16   0  -0.309   2.8963   6.4512  -0.1753
 DBG  C11   C  CR16   0  -0.358   1.8423   6.7116   0.6786
 DBG  C10   C  CR6    0   0.412   1.2653   5.6994   1.4567
 DBG  N3G   N  NH1    0  -0.890   0.2453   5.9300   2.3183
 DBG  PG    P  P      0   1.306  -0.6737   7.3946   2.5275
 DBG  O1G   O  OP    -1  -0.815   0.2658   8.4261   3.0954
 DBG  O2G   O  O      0  -0.775  -1.4445   7.7101   1.2850
 DBG  N3B   N  NH1    0  -0.961  -1.6917   6.8854   3.7885
 DBG  PB    P  P      0   1.324  -3.0514   5.8610   3.7969
 DBG  O1B   O  OP    -1  -0.808  -3.4170   5.6734   5.2417
 DBG  O2B   O  O      0  -0.792  -4.0660   6.2978   2.7943
 DBG  O3A   O  O2     0  -0.755  -2.3872   4.4037   3.3271
 DBG  PA    P  P      0   1.385  -2.6872   3.4843   2.0171
 DBG  O1A   O  OP    -1  -0.785  -1.6051   2.4324   1.9931
 DBG  O2A   O  O      0  -0.801  -4.1148   3.0391   1.9548
 DBG  O5'   O  O2     0  -0.585  -2.3711   4.6015   0.8792
 DBG  C5'   C  CH2    0  -0.148  -2.6634   4.3471  -0.4651
 DBG  C4'   C  CH1    0  -0.042  -1.6965   5.1505  -1.3134
 DBG  O4'   O  O2     0  -0.463  -0.3530   4.7265  -1.0822
 DBG  C2'   C  CH1    0  -0.007  -1.0262   3.7838  -3.1054
 DBG  O2'   O  OH1    0  -0.655  -0.6088   3.6160  -4.4225
 DBG  C3'   C  CH1    0  -0.041  -1.9393   4.9726  -2.8132
 DBG  O3'   O  OH1    0  -0.670  -1.4835   6.0638  -3.5715
 DBG  C1'   C  CH1    0   0.215   0.1710   4.1073  -2.2115
 DBG  N9    N  NR5    0  -0.526   0.9209   2.9399  -1.8133
 DBG  C4    C  CR56   0   0.519   2.1216   2.5513  -2.3147
 DBG  N3    N  N      0  -0.503   2.8288   3.1786  -3.2642
 DBG  C2    C  CR6    0   0.684   3.9760   2.6059  -3.5162
 DBG  N2    N  NH2    0  -0.831   4.7891   3.1197  -4.4604
 DBG  N1    N  NR16   0  -0.720   4.3866   1.4584  -2.9042
 DBG  C6    C  CR6    0   0.498   3.6996   0.7736  -1.8955
 DBG  O6    O  OC     0  -0.483   4.1841  -0.2240  -1.3833
 DBG  C5    C  CR56   0  -0.095   2.4550   1.4051  -1.6168
 DBG  N7    N  N      0  -0.455   1.4864   1.1036  -0.6932
 DBG  C8    C  CR15   0   0.086   0.5924   2.0357  -0.8356
 DBG  H22   H  H      0   0.277   2.9409   6.1249  -2.8935
 DBG  H21   H  H      0   0.259   3.6127   7.4519  -4.8543
 DBG  H20   H  H      0   0.260   6.0107   7.8185  -5.3429
 DBG  H19   H  H      0   0.258   7.7321   6.8405  -3.8584
 DBG  H18   H  H      0   0.254   7.0597   5.4891  -1.9128
 DBG  H151  H  HNH2   0   0.355   1.7474   2.4991   2.0178
 DBG  H152  H  HNH2   0   0.391   0.2742   3.2013   2.0108
 DBG  H12   H  HCR6   0   0.247   3.3165   7.2714  -0.7424
 DBG  H11   H  HCR6   0   0.244   1.4695   7.7232   0.7575
 DBG  HNG3  H  HNH1   0   0.383  -0.1101   5.1225   2.8050
 DBG  HNB3  H  HNH1   0   0.379  -1.2477   6.9423   4.6959
 DBG  H5'1  H  HCH2   0   0.194  -2.5931   3.2800  -0.7178
 DBG  H5'2  H  HCH2   0   0.211  -3.6858   4.6624  -0.7071
 DBG  H4'   H  HCH1   0   0.257  -1.7727   6.1986  -1.0053
 DBG  H2'   H  HCH1   0   0.236  -1.5166   2.8787  -2.7188
 DBG  HO2'  H  HOH1   0   0.461  -1.3455   3.2732  -4.9379
 DBG  H3'   H  HCH1   0   0.244  -2.9918   4.7450  -3.0275
 DBG  HO3'  H  HOH1   0   0.454  -1.9919   6.8400  -3.3163
 DBG  H1'   H  HCH1   0   0.252   0.8767   4.7542  -2.7465
 DBG  HN21  H  HNH2   0   0.405   5.7679   2.8851  -4.4497
 DBG  HN22  H  HNH2   0   0.406   4.5874   4.0664  -4.7398
 DBG  HN1   H  HNR6   0   0.419   5.2877   1.0740  -3.1578
 DBG  H8    H  HCR5   0   0.291  -0.2972   2.1413  -0.2307
 DBG  H14   H  HCR6   0   0.246   3.2934   3.1593   0.4771

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
 DBG  C22  C21   aromatic  1.388  0.020  1.388
 DBG  C22  C17   aromatic  1.394  0.020  1.394
 DBG  C22  H22   single    0.930  0.020  1.080
 DBG  C21  C20   aromatic  1.389  0.020  1.389
 DBG  C21  H21   single    0.930  0.020  1.080
 DBG  C20  C19   aromatic  1.390  0.020  1.390
 DBG  C20  H20   single    0.930  0.020  1.080
 DBG  C19  C18   aromatic  1.386  0.020  1.386
 DBG  C19  H19   single    0.930  0.020  1.080
 DBG  C18  C17   aromatic  1.394  0.020  1.394
 DBG  C18  H18   single    0.930  0.020  1.080
 DBG  C17  C16   single    1.494  0.020  1.494
 DBG  C16  O16   double    1.225  0.020  1.225
 DBG  C16  C13   single    1.461  0.020  1.461
 DBG  C15  N15   single    1.401  0.020  1.401
 DBG  C15  C14   aromatic  1.375  0.020  1.375
 DBG  C15  C10   aromatic  1.425  0.020  1.425
 DBG  N15  H151  single    0.890  0.020  1.040
 DBG  N15  H152  single    0.890  0.020  1.040
 DBG  C14  C13   aromatic  1.405  0.020  1.405
 DBG  C14  H14   single    0.930  0.020  1.080
 DBG  C13  C12   aromatic  1.395  0.020  1.395
 DBG  C12  C11   aromatic  1.381  0.020  1.381
 DBG  C12  H12   single    0.930  0.020  1.080
 DBG  C11  C10   aromatic  1.401  0.020  1.401
 DBG  C11  H11   single    0.930  0.020  1.080
 DBG  C10  N3G   single    1.355  0.020  1.355
 DBG  N3G  PG    single    1.742  0.020  1.742
 DBG  N3G  HNG3  single    0.860  0.020  1.020
 DBG  PG   O1G   deloc     1.506  0.020  1.506
 DBG  PG   O2G   deloc     1.496  0.020  1.496
 DBG  PG   N3B   single    1.699  0.020  1.699
 DBG  N3B  PB    single    1.702  0.020  1.702
 DBG  N3B  HNB3  single    0.890  0.020  1.040
 DBG  PB   O1B   deloc     1.502  0.020  1.502
 DBG  PB   O2B   deloc     1.492  0.020  1.492
 DBG  PB   O3A   single    1.669  0.020  1.669
 DBG  O3A  PA    single    1.628  0.020  1.628
 DBG  PA   O1A   deloc     1.509  0.020  1.509
 DBG  PA   O2A   deloc     1.497  0.020  1.497
 DBG  PA   O5'   single    1.626  0.020  1.626
 DBG  O5'  C5'   single    1.399  0.020  1.399
 DBG  C5'  C4'   single    1.517  0.020  1.517
 DBG  C5'  H5'1  single    0.970  0.020  1.090
 DBG  C5'  H5'2  single    0.970  0.020  1.090
 DBG  C4'  O4'   single    1.428  0.020  1.428
 DBG  C4'  C3'   single    1.530  0.020  1.530
 DBG  C4'  H4'   single    0.970  0.020  1.090
 DBG  O4'  C1'   single    1.390  0.020  1.390
 DBG  C2'  O2'   single    1.392  0.020  1.392
 DBG  C2'  C3'   single    1.527  0.020  1.527
 DBG  C2'  C1'   single    1.529  0.020  1.529
 DBG  C2'  H2'   single    0.970  0.020  1.090
 DBG  O2'  HO2'  single    0.850  0.020  0.980
 DBG  C3'  O3'   single    1.405  0.020  1.405
 DBG  C3'  H3'   single    0.970  0.020  1.090
 DBG  O3'  HO3'  single    0.850  0.020  0.980
 DBG  C1'  N9    single    1.444  0.020  1.444
 DBG  C1'  H1'   single    0.970  0.020  1.090
 DBG  N9   C4    aromatic  1.358  0.020  1.358
 DBG  N9   C8    aromatic  1.372  0.020  1.372
 DBG  C4   N3    aromatic  1.340  0.020  1.340
 DBG  C4   C5    aromatic  1.383  0.020  1.383
 DBG  N3   C2    aromatic  1.307  0.020  1.307
 DBG  C2   N2    single    1.348  0.020  1.348
 DBG  C2   N1    aromatic  1.364  0.020  1.364
 DBG  N2   HN21  single    0.890  0.020  1.040
 DBG  N2   HN22  single    0.890  0.020  1.040
 DBG  N1   C6    aromatic  1.399  0.020  1.399
 DBG  N1   HN1   single    0.860  0.020  1.020
 DBG  C6   O6    double    1.222  0.020  1.222
 DBG  C6   C5    aromatic  1.423  0.020  1.423
 DBG  C5   N7    aromatic  1.372  0.020  1.372
 DBG  N7   C8    aromatic  1.299  0.020  1.299
 DBG  C8   H8    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
 DBG  H22   C22  C17   119.85  3.000
 DBG  H22   C22  C21   119.70  3.000
 DBG  C17   C22  C21   120.39  3.000
 DBG  H21   C21  C20   120.13  3.000
 DBG  H21   C21  C22   119.75  3.000
 DBG  C20   C21  C22   120.12  3.000
 DBG  H20   C20  C19   120.10  3.000
 DBG  H20   C20  C21   120.08  3.000
 DBG  C19   C20  C21   119.81  3.000
 DBG  H19   C19  C18   119.92  3.000
 DBG  H19   C19  C20   120.05  3.000
 DBG  C18   C19  C20   120.03  3.000
 DBG  H18   C18  C17   119.73  3.000
 DBG  H18   C18  C19   119.72  3.000
 DBG  C17   C18  C19   120.55  3.000
 DBG  C16   C17  C18   118.69  3.000
 DBG  C16   C17  C22   122.02  3.000
 DBG  C18   C17  C22   119.07  3.000
 DBG  C13   C16  O16   121.84  3.000
 DBG  C13   C16  C17   119.88  3.000
 DBG  O16   C16  C17   118.28  3.000
 DBG  C10   C15  C14   119.27  3.000
 DBG  C10   C15  N15   118.61  3.000
 DBG  C14   C15  N15   122.04  3.000
 DBG  H152  N15  H151  106.82  3.000
 DBG  H152  N15  C15   114.22  3.000
 DBG  H151  N15  C15   110.91  3.000
 DBG  H14   C14  C13   118.93  3.000
 DBG  H14   C14  C15   118.57  3.000
 DBG  C13   C14  C15   122.47  3.000
 DBG  C12   C13  C14   117.80  3.000
 DBG  C12   C13  C16   123.39  3.000
 DBG  C14   C13  C16   118.78  3.000
 DBG  H12   C12  C11   118.51  3.000
 DBG  H12   C12  C13   120.62  3.000
 DBG  C11   C12  C13   120.82  3.000
 DBG  H11   C11  C10   119.58  3.000
 DBG  H11   C11  C12   118.99  3.000
 DBG  C10   C11  C12   121.43  3.000
 DBG  N3G   C10  C11   122.70  3.000
 DBG  N3G   C10  C15   119.11  3.000
 DBG  C11   C10  C15   118.16  3.000
 DBG  HNG3  N3G  PG    115.45  3.000
 DBG  HNG3  N3G  C10   115.87  3.000
 DBG  PG    N3G  C10   128.08  3.000
 DBG  N3B   PG   O2G   111.78  3.000
 DBG  N3B   PG   O1G   107.41  3.000
 DBG  O2G   PG   O1G   119.35  3.000
 DBG  N3B   PG   N3G    98.82  3.000
 DBG  O2G   PG   N3G   110.45  3.000
 DBG  O1G   PG   N3G   106.98  3.000
 DBG  HNB3  N3B  PB    112.32  3.000
 DBG  HNB3  N3B  PG    112.70  3.000
 DBG  PB    N3B  PG    131.51  3.000
 DBG  O3A   PB   O2B   109.70  3.000
 DBG  O3A   PB   O1B   104.98  3.000
 DBG  O2B   PB   O1B   121.16  3.000
 DBG  O3A   PB   N3B   101.90  3.000
 DBG  O2B   PB   N3B   111.32  3.000
 DBG  O1B   PB   N3B   105.92  3.000
 DBG  PA    O3A  PB    130.25  3.000
 DBG  O5'   PA   O2A   111.15  3.000
 DBG  O5'   PA   O1A   109.17  3.000
 DBG  O2A   PA   O1A   118.42  3.000
 DBG  O5'   PA   O3A    98.00  3.000
 DBG  O2A   PA   O3A   112.16  3.000
 DBG  O1A   PA   O3A   105.91  3.000
 DBG  C5'   O5'  PA    120.46  3.000
 DBG  H5'2  C5'  H5'1  106.74  3.000
 DBG  H5'2  C5'  C4'   108.58  3.000
 DBG  H5'1  C5'  C4'   110.18  3.000
 DBG  H5'2  C5'  O5'   110.76  3.000
 DBG  H5'1  C5'  O5'   112.59  3.000
 DBG  C4'   C5'  O5'   107.94  3.000
 DBG  H4'   C4'  C3'   112.09  3.000
 DBG  H4'   C4'  O4'   107.71  3.000
 DBG  C3'   C4'  O4'   105.88  3.000
 DBG  H4'   C4'  C5'   107.77  3.000
 DBG  C3'   C4'  C5'   112.68  3.000
 DBG  O4'   C4'  C5'   110.61  3.000
 DBG  C1'   O4'  C4'   110.82  3.000
 DBG  H2'   C2'  C1'   108.53  3.000
 DBG  H2'   C2'  C3'   107.87  3.000
 DBG  C1'   C2'  C3'   101.05  3.000
 DBG  H2'   C2'  O2'   111.54  3.000
 DBG  C1'   C2'  O2'   110.12  3.000
 DBG  C3'   C2'  O2'   117.02  3.000
 DBG  HO2'  O2'  C2'   108.68  3.000
 DBG  H3'   C3'  O3'   111.50  3.000
 DBG  H3'   C3'  C2'   111.99  3.000
 DBG  O3'   C3'  C2'   107.90  3.000
 DBG  H3'   C3'  C4'   111.57  3.000
 DBG  O3'   C3'  C4'   112.80  3.000
 DBG  C2'   C3'  C4'   100.56  3.000
 DBG  HO3'  O3'  C3'   108.18  3.000
 DBG  H1'   C1'  N9    106.10  3.000
 DBG  H1'   C1'  C2'   110.09  3.000
 DBG  N9    C1'  C2'   113.39  3.000
 DBG  H1'   C1'  O4'   112.09  3.000
 DBG  N9    C1'  O4'   109.38  3.000
 DBG  C2'   C1'  O4'   105.90  3.000
 DBG  C8    N9   C4    106.63  3.000
 DBG  C8    N9   C1'   127.26  3.000
 DBG  C4    N9   C1'   126.08  3.000
 DBG  C5    C4   N3    128.21  3.000
 DBG  C5    C4   N9    105.31  3.000
 DBG  N3    C4   N9    126.46  3.000
 DBG  C2    N3   C4    113.25  3.000
 DBG  N1    C2   N2    116.97  3.000
 DBG  N1    C2   N3    123.13  3.000
 DBG  N2    C2   N3    119.84  3.000
 DBG  HN22  N2   HN21  114.62  3.000
 DBG  HN22  N2   C2    115.58  3.000
 DBG  HN21  N2   C2    119.36  3.000
 DBG  HN1   N1   C6    115.59  3.000
 DBG  HN1   N1   C2    118.37  3.000
 DBG  C6    N1   C2    125.97  3.000
 DBG  C5    C6   O6    128.84  3.000
 DBG  C5    C6   N1    110.69  3.000
 DBG  O6    C6   N1    120.47  3.000
 DBG  N7    C5   C6    130.67  3.000
 DBG  N7    C5   C4    110.59  3.000
 DBG  C6    C5   C4    118.67  3.000
 DBG  C8    N7   C5    104.74  3.000
 DBG  H8    C8   N7    125.10  3.000
 DBG  H8    C8   N9    122.11  3.000
 DBG  N7    C8   N9    112.72  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
 DBG  CONST_01  C19   C20  C21  C22     0.00   0.0  0
 DBG  CONST_02  C19   C18  C17  C22     0.00   0.0  0
 DBG  CONST_03  C18   C17  C22  C21     0.00   0.0  0
 DBG  CONST_04  C18   C19  C20  C21     0.00   0.0  0
 DBG  CONST_05  C17   C22  C21  C20     0.00   0.0  0
 DBG  CONST_06  C17   C18  C19  C20     0.00   0.0  0
 DBG  CONST_07  C12   C13  C14  C15     0.00   0.0  0
 DBG  CONST_08  C12   C11  C10  C15     0.00   0.0  0
 DBG  CONST_09  C11   C10  C15  C14     0.00   0.0  0
 DBG  CONST_10  C11   C12  C13  C14     0.00   0.0  0
 DBG  CONST_11  C10   C15  C14  C13     0.00   0.0  0
 DBG  CONST_12  C10   C11  C12  C13     0.00   0.0  0
 DBG  CONST_13  C2    N3   C4   N9    180.00   0.0  0
 DBG  CONST_14  C6    C5   C4   N9    180.00   0.0  0
 DBG  CONST_15  N7    C5   C4   N9      0.00   0.0  0
 DBG  CONST_16  C5    N7   C8   N9      0.00   0.0  0
 DBG  CONST_17  N7    C8   N9   C4      0.00   0.0  0
 DBG  CONST_18  N1    C2   N3   C4      0.00   0.0  0
 DBG  CONST_19  N1    C6   C5   C4      0.00   0.0  0
 DBG  CONST_20  C8    N7   C5   C4      0.00   0.0  0
 DBG  CONST_21  C8    N9   C4   N3    180.00   0.0  0
 DBG  CONST_22  C6    C5   C4   N3      0.00   0.0  0
 DBG  CONST_23  N7    C5   C4   N3    180.00   0.0  0
 DBG  CONST_24  C6    N1   C2   N3      0.00   0.0  0
 DBG  CONST_25  C5    C4   N3   C2      0.00   0.0  0
 DBG  CONST_26  C5    C6   N1   C2      0.00   0.0  0
 DBG  CONST_27  N7    C5   C6   N1    180.00   0.0  0
 DBG  CONST_28  C8    N7   C5   C6    180.00   0.0  0
 DBG  CONST_29  C8    N9   C4   C5      0.00   0.0  0
 DBG  CONST_30  N3    C4   N9   C1'     0.00   0.0  0
 DBG  CONST_31  C5    C4   N9   C1'   180.00   0.0  0
 DBG  CONST_32  N7    C8   N9   C1'   180.00   0.0  0
 DBG  CONST_33  C16   C17  C22  C21   180.00   0.0  0
 DBG  CONST_34  C16   C17  C18  C19   180.00   0.0  0
 DBG  CONST_35  C15   C14  C13  C16   180.00   0.0  0
 DBG  CONST_36  C11   C12  C13  C16   180.00   0.0  0
 DBG  CONST_37  C13   C14  C15  N15   180.00   0.0  0
 DBG  CONST_38  C11   C10  C15  N15   180.00   0.0  0
 DBG  CONST_39  N3G   C10  C15  C14   180.00   0.0  0
 DBG  CONST_40  N3G   C10  C11  C12   180.00   0.0  0
 DBG  CONST_41  N2    C2   N3   C4    180.00   0.0  0
 DBG  CONST_42  O6    C6   C5   C4    180.00   0.0  0
 DBG  CONST_43  O6    C6   N1   C2    180.00   0.0  0
 DBG  CONST_44  C6    N1   C2   N2    180.00   0.0  0
 DBG  CONST_45  N7    C5   C6   O6      0.00   0.0  0
 DBG  CONST_46  H20   C20  C21  C22   180.00   0.0  0
 DBG  CONST_47  H18   C18  C17  C22   180.00   0.0  0
 DBG  CONST_48  H19   C19  C20  C21   180.00   0.0  0
 DBG  CONST_49  H22   C22  C21  C20   180.00   0.0  0
 DBG  CONST_50  H21   C21  C20  C19   180.00   0.0  0
 DBG  CONST_51  H11   C11  C10  C15   180.00   0.0  0
 DBG  CONST_52  H12   C12  C13  C14   180.00   0.0  0
 DBG  CONST_53  H14   C14  C13  C12   180.00   0.0  0
 DBG  CONST_54  H8    C8   N9   C1'     0.00   0.0  0
 DBG  CONST_55  HN1   N1   C2   N3    180.00   0.0  0
 DBG  CONST_56  PG    N3G  C10  C15   180.00   0.0  0
 DBG  CONST_57  PG    N3G  C10  C11     0.00   0.0  0
 DBG  CONST_58  HNG3  N3G  C10  C15     0.00   0.0  0
 DBG  CONST_59  H151  N15  C15  C14     0.00   0.0  0
 DBG  Var_01    C13   C16  C17  C22   -41.75  30.0  2
 DBG  Var_02    C14   C13  C16  C17   162.04  30.0  2
 DBG  Var_03    O1G   PG   N3G  C10   -67.07  30.0  3
 DBG  Var_04    C4'   C5'  O5'  PA   -151.90  30.0  3
 DBG  Var_05    PB    N3B  PG   N3G   -75.48  30.0  3
 DBG  Var_06    O1B   PB   N3B  PG    173.47  30.0  3
 DBG  Var_07    O1A   PA   O3A  PB    169.28  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
 DBG  chir_04  C4'  C5'  O4'  C3'  negativ
 DBG  chir_05  C2'  O2'  C3'  C1'  positiv
 DBG  chir_06  C3'  O3'  C2'  C4'  negativ
 DBG  chir_07  C1'  O4'  N9   C2'  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
 DBG  plan-1  C17   0.020
 DBG  plan-1  C16   0.020
 DBG  plan-1  O16   0.020
 DBG  plan-1  C13   0.020
 DBG  plan-2  C22   0.020
 DBG  plan-2  C21   0.020
 DBG  plan-2  C20   0.020
 DBG  plan-2  C19   0.020
 DBG  plan-2  C18   0.020
 DBG  plan-2  C17   0.020
 DBG  plan-2  C16   0.020
 DBG  plan-2  H22   0.020
 DBG  plan-2  H21   0.020
 DBG  plan-2  H20   0.020
 DBG  plan-2  H19   0.020
 DBG  plan-2  H18   0.020
 DBG  plan-3  C16   0.020
 DBG  plan-3  C15   0.020
 DBG  plan-3  N15   0.020
 DBG  plan-3  C14   0.020
 DBG  plan-3  C13   0.020
 DBG  plan-3  C12   0.020
 DBG  plan-3  C11   0.020
 DBG  plan-3  C10   0.020
 DBG  plan-3  N3G   0.020
 DBG  plan-3  H12   0.020
 DBG  plan-3  H11   0.020
 DBG  plan-3  H14   0.020
 DBG  plan-4  C1'   0.020
 DBG  plan-4  N9    0.020
 DBG  plan-4  C4    0.020
 DBG  plan-4  N3    0.020
 DBG  plan-4  C2    0.020
 DBG  plan-4  N2    0.020
 DBG  plan-4  N1    0.020
 DBG  plan-4  C6    0.020
 DBG  plan-4  O6    0.020
 DBG  plan-4  C5    0.020
 DBG  plan-4  N7    0.020
 DBG  plan-4  C8    0.020
 DBG  plan-4  HN1   0.020
 DBG  plan-4  H8    0.020
 DBG  plan-5  C15   0.020
 DBG  plan-5  N15   0.020
 DBG  plan-5  H151  0.020
 DBG  plan-5  H152  0.020
 DBG  plan-6  C10   0.020
 DBG  plan-6  N3G   0.020
 DBG  plan-6  PG    0.020
 DBG  plan-6  HNG3  0.020
 DBG  plan-7  C2    0.020
 DBG  plan-7  N2    0.020
 DBG  plan-7  HN21  0.020
 DBG  plan-7  HN22  0.020

