334
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.42Å | |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.07Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.28Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.33Å | 1.32Å | |
| C7 | N2 | doub | 1.33Å | 1.32Å | |
| N1 | HH11 | sing | 0.97Å | 1.01Å | |
| N1 | HH12 | sing | 0.97Å | 1.00Å | |
| N2 | HH21 | sing | 0.97Å | 1.01Å | |
| N2 | HH22 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.37Å | 1.30Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| N4 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.42Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.42Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.41Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | CV' | sing | 1.51Å | 1.54Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| CV' | H32' | sing | 1.09Å | 1.08Å | |
| CV' | H33' | sing | 1.09Å | 1.08Å | |
| CV' | H34' | sing | 1.09Å | 1.08Å | |
| C4' | C5' | sing | 1.38Å | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.40Å | Aromatic |
| C5' | BR5' | sing | 1.89Å | 1.96Å | |
| C6' | O6' | sing | 1.36Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 120.2° |
| C2 | C1 | C7 | 119.2° | 119.9° |
| C1 | C2 | C3 | 121.3° | 120.5° |
| C1 | C2 | HC2 | 120.9° | 119.8° |
| C6 | C1 | C7 | 122.5° | 119.9° |
| C1 | C6 | C5 | 118.7° | 119.5° |
| C1 | C6 | HC6 | 121.3° | 120.3° |
| C1 | C7 | N1 | 120.3° | 120.0° |
| C1 | C7 | N2 | 119.5° | 120.0° |
| C3 | C2 | HC2 | 117.8° | 119.8° |
| C2 | C3 | C4 | 118.2° | 120.2° |
| C2 | C3 | HC3 | 121.4° | 119.9° |
| C4 | C3 | HC3 | 120.4° | 119.9° |
| C3 | C4 | C5 | 123.5° | 120.1° |
| C3 | C4 | N3 | 130.7° | 133.7° |
| C5 | C4 | N3 | 105.8° | 106.2° |
| C4 | C5 | C6 | 120.1° | 119.5° |
| C4 | C5 | N4 | 112.2° | 107.2° |
| C4 | N3 | C8 | 108.2° | 107.3° |
| C4 | N3 | HN3 | 128.1° | 126.4° |
| C6 | C5 | N4 | 127.8° | 133.3° |
| C5 | C6 | HC6 | 120.0° | 120.2° |
| C5 | N4 | C8 | 101.2° | 109.5° |
| N1 | C7 | N2 | 120.3° | 120.0° |
| C7 | N1 | HH11 | 118.6° | 120.0° |
| C7 | N1 | HH12 | 125.8° | 120.0° |
| C7 | N2 | HH21 | 120.1° | 120.0° |
| C7 | N2 | HH22 | 123.3° | 120.1° |
| HH11 | N1 | HH12 | 115.5° | 120.0° |
| HH21 | N2 | HH22 | 116.6° | 120.0° |
| C8 | N3 | HN3 | 123.7° | 126.4° |
| N3 | C8 | N4 | 112.6° | 109.8° |
| N3 | C8 | C1' | 120.8° | 125.1° |
| N4 | C8 | C1' | 126.5° | 125.1° |
| C8 | C1' | C2' | 121.3° | 120.2° |
| C8 | C1' | C6' | 120.3° | 120.1° |
| C2' | C1' | C6' | 118.4° | 119.7° |
| C1' | C2' | C3' | 120.4° | 119.9° |
| C1' | C2' | HC2' | 120.0° | 120.0° |
| C1' | C6' | C5' | 121.2° | 119.7° |
| C1' | C6' | O6' | 120.8° | 120.2° |
| C3' | C2' | HC2' | 119.7° | 120.1° |
| C2' | C3' | CV' | 121.6° | 119.8° |
| C2' | C3' | C4' | 120.4° | 120.3° |
| CV' | C3' | C4' | 118.0° | 119.8° |
| C3' | CV' | H32' | 109.5° | 109.5° |
| C3' | CV' | H33' | 110.5° | 109.4° |
| C3' | CV' | H34' | 108.9° | 109.5° |
| C3' | C4' | C5' | 120.3° | 120.3° |
| C3' | C4' | HC4' | 119.2° | 119.9° |
| H32' | CV' | H33' | 109.2° | 109.4° |
| H32' | CV' | H34' | 109.2° | 109.5° |
| H33' | CV' | H34' | 109.5° | 109.5° |
| C5' | C4' | HC4' | 120.5° | 119.8° |
| C4' | C5' | C6' | 119.4° | 120.1° |
| C4' | C5' | BR5' | 120.9° | 119.9° |
| C6' | C5' | BR5' | 119.7° | 120.0° |
| C5' | C6' | O6' | 118.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC2 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | HC6 | 179.5° | 180.0° |
| C2 | C1 | C7 | N1 | 178.9° | 0.0° |
| C2 | C1 | C7 | N2 | 1.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | HC2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | HC6 | 179.9° | 180.0° |
| C1 | C6 | C5 | N4 | 179.6° | 179.7° |
| C6 | C1 | C7 | N1 | 1.1° | 180.0° |
| C6 | C1 | C7 | N2 | 179.0° | 0.0° |
| C7 | C1 | C2 | C3 | 179.5° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.2° | 0.0° |
| C7 | C1 | C6 | C5 | 179.6° | 180.0° |
| C7 | C1 | C6 | HC6 | 0.5° | 0.0° |
| C1 | C7 | N1 | N2 | 180.0° | 180.0° |
| C1 | C7 | N1 | HH11 | 1.7° | 0.0° |
| C1 | C7 | N1 | HH12 | 179.9° | 180.0° |
| C1 | C7 | N2 | HH21 | 0.1° | 180.0° |
| C1 | C7 | N2 | HH22 | 178.2° | 0.0° |
| C2 | C3 | C4 | HC3 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | N3 | 179.8° | 179.9° |
| HC2 | C2 | C3 | C4 | 179.7° | 179.9° |
| HC2 | C2 | C3 | HC3 | 0.5° | 0.1° |
| C3 | C4 | C5 | N3 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | N4 | 179.9° | 179.7° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.1° | 0.1° |
| HC3 | C3 | C4 | C5 | 179.3° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.4° | 0.1° |
| C4 | C5 | C6 | N4 | 179.5° | 179.7° |
| C4 | C5 | C6 | HC6 | 180.0° | 180.0° |
| C5 | C4 | N3 | C8 | 0.0° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.8° | 180.0° |
| C4 | C5 | N4 | C8 | 0.1° | 0.4° |
| N3 | C4 | C5 | C6 | 179.7° | 180.0° |
| N3 | C4 | C5 | N4 | 0.1° | 0.2° |
| C4 | N3 | C8 | HN3 | 179.9° | 179.9° |
| C4 | N3 | C8 | N4 | 0.1° | 0.3° |
| C4 | N3 | C8 | C1' | 178.0° | 180.0° |
| C6 | C5 | N4 | C8 | 179.7° | 179.9° |
| N4 | C5 | C6 | HC6 | 0.5° | 0.3° |
| C5 | N4 | C8 | N3 | 0.1° | 0.4° |
| C5 | N4 | C8 | C1' | 177.9° | 179.9° |
| C7 | N1 | HH11 | HH12 | 178.6° | 179.9° |
| N1 | C7 | N2 | HH21 | 179.9° | 0.0° |
| N1 | C7 | N2 | HH22 | 1.7° | 180.0° |
| N2 | C7 | N1 | HH11 | 178.3° | 180.0° |
| N2 | C7 | N1 | HH12 | 0.1° | 0.0° |
| C7 | N2 | HH21 | HH22 | 178.3° | 180.0° |
| N3 | C8 | N4 | C1' | 177.8° | 179.7° |
| N3 | C8 | C1' | C2' | 170.1° | 139.7° |
| N3 | C8 | C1' | C6' | 9.7° | 40.0° |
| HN3 | N3 | C8 | N4 | 179.9° | 179.8° |
| HN3 | N3 | C8 | C1' | 2.1° | 0.1° |
| N4 | C8 | C1' | C2' | 7.5° | 39.9° |
| N4 | C8 | C1' | C6' | 172.7° | 140.3° |
| C8 | C1' | C2' | C6' | 179.8° | 179.7° |
| C8 | C1' | C2' | C3' | 179.9° | 179.8° |
| C8 | C1' | C2' | HC2' | 0.2° | 0.2° |
| C8 | C1' | C6' | C5' | 179.5° | 180.0° |
| C8 | C1' | C6' | O6' | 2.1° | 0.0° |
| C1' | C2' | C3' | HC2' | 179.9° | 179.6° |
| C1' | C2' | C3' | CV' | 180.0° | 179.8° |
| C1' | C2' | C3' | C4' | 0.2° | 0.5° |
| C2' | C1' | C6' | C5' | 0.3° | 0.3° |
| C2' | C1' | C6' | O6' | 178.1° | 179.7° |
| C6' | C1' | C2' | C3' | 0.0° | 0.5° |
| C6' | C1' | C2' | HC2' | 180.0° | 179.9° |
| C1' | C6' | C5' | C4' | 0.5° | 0.0° |
| C1' | C6' | C5' | O6' | 178.5° | 180.0° |
| C1' | C6' | C5' | BR5' | 177.2° | 180.0° |
| C2' | C3' | CV' | C4' | 179.8° | 179.8° |
| C2' | C3' | CV' | H32' | 128.1° | 90.2° |
| C2' | C3' | CV' | H33' | 7.8° | 29.7° |
| C2' | C3' | CV' | H34' | 112.5° | 149.7° |
| C2' | C3' | C4' | C5' | 0.0° | 0.3° |
| C2' | C3' | C4' | HC4' | 179.5° | 179.7° |
| HC2' | C2' | C3' | CV' | 0.1° | 0.2° |
| HC2' | C2' | C3' | C4' | 179.9° | 179.9° |
| C3' | CV' | H32' | H33' | 121.1° | 120.0° |
| C3' | CV' | H32' | H34' | 119.1° | 120.0° |
| C3' | CV' | H33' | H34' | 120.0° | 120.0° |
| CV' | C3' | C4' | C5' | 179.8° | 180.0° |
| CV' | C3' | C4' | HC4' | 0.7° | 0.0° |
| C4' | C3' | CV' | H32' | 52.1° | 90.0° |
| C4' | C3' | CV' | H33' | 172.4° | 150.0° |
| C4' | C3' | CV' | H34' | 67.3° | 30.0° |
| C3' | C4' | C5' | HC4' | 179.5° | 180.0° |
| C3' | C4' | C5' | C6' | 0.4° | 0.0° |
| C3' | C4' | C5' | BR5' | 177.4° | 180.0° |
| H32' | CV' | H33' | H34' | 119.6° | 120.0° |
| C4' | C5' | C6' | BR5' | 177.8° | 180.0° |
| C4' | C5' | C6' | O6' | 178.0° | 180.0° |
| HC4' | C4' | C5' | C6' | 179.1° | 180.0° |
| HC4' | C4' | C5' | BR5' | 3.1° | 0.0° |
| BR5' | C5' | C6' | O6' | 4.3° | 0.0° |
