802
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| C2 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.30Å | 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 | 1.30Å | |
| C7 | N2 | doub | 1.33Å | 1.31Å | |
| N1 | HH11 | sing | 0.97Å | 1.00Å | |
| N1 | HH12 | sing | 0.97Å | 1.00Å | |
| N2 | HH21 | sing | 0.97Å | 1.00Å | |
| N2 | HH22 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| N4 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.39Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | F3' | sing | 1.35Å | 1.38Å | |
| C3' | C4' | doub | 1.39Å | 1.38Å | Aromatic |
| C4' | C5' | sing | 1.38Å | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.38Å | Aromatic |
| C5' | HC5' | sing | 1.08Å | 1.08Å | |
| C6' | O6' | sing | 1.36Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.4° | 120.2° |
| C2 | C1 | C7 | 119.2° | 119.9° |
| C1 | C2 | C3 | 120.8° | 120.5° |
| C1 | C2 | HC2 | 120.8° | 119.7° |
| C6 | C1 | C7 | 122.3° | 119.9° |
| C1 | C6 | C5 | 119.1° | 119.5° |
| C1 | C6 | HC6 | 120.9° | 120.3° |
| C1 | C7 | N1 | 120.7° | 120.0° |
| C1 | C7 | N2 | 122.3° | 120.0° |
| C3 | C2 | HC2 | 118.4° | 119.8° |
| C2 | C3 | C4 | 118.6° | 120.2° |
| C2 | C3 | HC3 | 121.4° | 119.9° |
| C4 | C3 | HC3 | 120.0° | 119.9° |
| C3 | C4 | C5 | 122.1° | 120.1° |
| C3 | C4 | N3 | 130.8° | 133.7° |
| C5 | C4 | N3 | 106.9° | 106.2° |
| C4 | C5 | C6 | 120.8° | 119.5° |
| C4 | C5 | N4 | 111.4° | 107.1° |
| C4 | N3 | C8 | 106.1° | 107.3° |
| C4 | N3 | HN3 | 126.7° | 126.3° |
| C6 | C5 | N4 | 127.6° | 133.3° |
| C5 | C6 | HC6 | 120.0° | 120.3° |
| C5 | N4 | C8 | 101.5° | 109.6° |
| N1 | C7 | N2 | 116.9° | 120.0° |
| C7 | N1 | HH11 | 120.0° | 120.0° |
| C7 | N1 | HH12 | 119.9° | 120.0° |
| C7 | N2 | HH21 | 120.9° | 120.0° |
| C7 | N2 | HH22 | 119.9° | 120.0° |
| HH11 | N1 | HH12 | 120.0° | 120.0° |
| HH21 | N2 | HH22 | 119.2° | 120.0° |
| C8 | N3 | HN3 | 127.2° | 126.4° |
| N3 | C8 | N4 | 113.9° | 109.8° |
| N3 | C8 | C1' | 122.6° | 125.1° |
| N4 | C8 | C1' | 123.6° | 125.1° |
| C8 | C1' | C2' | 121.8° | 120.2° |
| C8 | C1' | C6' | 118.8° | 120.1° |
| C2' | C1' | C6' | 119.4° | 119.7° |
| C1' | C2' | C3' | 119.8° | 119.9° |
| C1' | C2' | HC2' | 120.4° | 120.0° |
| C1' | C6' | C5' | 120.7° | 119.7° |
| C1' | C6' | O6' | 120.1° | 120.1° |
| C3' | C2' | HC2' | 119.7° | 120.1° |
| C2' | C3' | F3' | 121.4° | 119.8° |
| C2' | C3' | C4' | 120.0° | 120.3° |
| F3' | C3' | C4' | 118.6° | 119.9° |
| C3' | C4' | C5' | 120.5° | 120.3° |
| C3' | C4' | HC4' | 119.3° | 119.8° |
| C5' | C4' | HC4' | 120.2° | 119.8° |
| C4' | C5' | C6' | 119.5° | 120.2° |
| C4' | C5' | HC5' | 120.6° | 120.0° |
| C6' | C5' | HC5' | 119.8° | 119.9° |
| C5' | C6' | O6' | 119.2° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 176.2° | 179.8° |
| C1 | C2 | C3 | HC2 | 177.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC3 | 177.4° | 180.0° |
| C2 | C1 | C6 | C5 | 3.0° | 0.5° |
| C2 | C1 | C6 | HC6 | 178.3° | 179.6° |
| C2 | C1 | C7 | N1 | 166.3° | 180.0° |
| C2 | C1 | C7 | N2 | 10.8° | 0.0° |
| C6 | C1 | C2 | C3 | 3.5° | 0.3° |
| C6 | C1 | C2 | HC2 | 178.8° | 179.8° |
| C1 | C6 | C5 | C4 | 1.1° | 0.5° |
| C1 | C6 | C5 | HC6 | 178.8° | 179.9° |
| C1 | C6 | C5 | N4 | 175.7° | 179.8° |
| C6 | C1 | C7 | N1 | 17.5° | 0.2° |
| C6 | C1 | C7 | N2 | 165.4° | 179.7° |
| C7 | C1 | C2 | C3 | 179.8° | 180.0° |
| C7 | C1 | C2 | HC2 | 2.5° | 0.0° |
| C7 | C1 | C6 | C5 | 179.2° | 179.7° |
| C7 | C1 | C6 | HC6 | 2.1° | 0.1° |
| C1 | C7 | N1 | N2 | 177.3° | 179.9° |
| C1 | C7 | N1 | HH11 | 2.9° | 0.0° |
| C1 | C7 | N1 | HH12 | 179.6° | 180.0° |
| C1 | C7 | N2 | HH21 | 2.1° | 180.0° |
| C1 | C7 | N2 | HH22 | 179.6° | 0.2° |
| C2 | C3 | C4 | HC3 | 177.3° | 180.0° |
| C2 | C3 | C4 | C5 | 4.3° | 0.0° |
| C2 | C3 | C4 | N3 | 178.4° | 180.0° |
| HC2 | C2 | C3 | C4 | 177.7° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.4° | 0.0° |
| C3 | C4 | C5 | N3 | 175.3° | 180.0° |
| C3 | C4 | C5 | C6 | 4.9° | 0.3° |
| C3 | C4 | C5 | N4 | 179.7° | 180.0° |
| C3 | C4 | N3 | C8 | 177.2° | 180.0° |
| C3 | C4 | N3 | HN3 | 3.7° | 0.1° |
| HC3 | C3 | C4 | C5 | 178.3° | 180.0° |
| HC3 | C3 | C4 | N3 | 4.3° | 0.0° |
| C4 | C5 | C6 | N4 | 174.6° | 179.6° |
| C4 | C5 | C6 | HC6 | 177.6° | 179.6° |
| C5 | C4 | N3 | C8 | 2.4° | 0.0° |
| C5 | C4 | N3 | HN3 | 178.5° | 179.9° |
| C4 | C5 | N4 | C8 | 4.2° | 0.0° |
| N3 | C4 | C5 | C6 | 179.8° | 179.8° |
| N3 | C4 | C5 | N4 | 4.4° | 0.0° |
| C4 | N3 | C8 | HN3 | 179.1° | 179.9° |
| C4 | N3 | C8 | N4 | 0.2° | 0.0° |
| C4 | N3 | C8 | C1' | 179.1° | 180.0° |
| C6 | C5 | N4 | C8 | 179.2° | 179.7° |
| N4 | C5 | C6 | HC6 | 3.0° | 0.0° |
| C5 | N4 | C8 | N3 | 2.7° | 0.0° |
| C5 | N4 | C8 | C1' | 178.4° | 180.0° |
| C7 | N1 | HH11 | HH12 | 176.7° | 180.0° |
| N1 | C7 | N2 | HH21 | 179.3° | 0.1° |
| N1 | C7 | N2 | HH22 | 2.4° | 179.7° |
| N2 | C7 | N1 | HH11 | 179.8° | 180.0° |
| N2 | C7 | N1 | HH12 | 3.2° | 0.0° |
| C7 | N2 | HH21 | HH22 | 178.3° | 179.8° |
| N3 | C8 | N4 | C1' | 178.8° | 180.0° |
| N3 | C8 | C1' | C2' | 167.9° | 140.2° |
| N3 | C8 | C1' | C6' | 14.5° | 40.0° |
| HN3 | N3 | C8 | N4 | 178.9° | 179.9° |
| HN3 | N3 | C8 | C1' | 0.0° | 0.1° |
| N4 | C8 | C1' | C2' | 10.9° | 39.7° |
| N4 | C8 | C1' | C6' | 166.8° | 140.0° |
| C8 | C1' | C2' | C6' | 177.7° | 179.7° |
| C8 | C1' | C2' | C3' | 179.0° | 180.0° |
| C8 | C1' | C2' | HC2' | 2.5° | 0.0° |
| C8 | C1' | C6' | C5' | 178.2° | 179.7° |
| C8 | C1' | C6' | O6' | 1.1° | 0.3° |
| C1' | C2' | C3' | HC2' | 178.5° | 179.9° |
| C1' | C2' | C3' | F3' | 179.6° | 180.0° |
| C1' | C2' | C3' | C4' | 0.8° | 0.1° |
| C2' | C1' | C6' | C5' | 0.4° | 0.6° |
| C2' | C1' | C6' | O6' | 178.9° | 179.9° |
| C6' | C1' | C2' | C3' | 1.4° | 0.2° |
| C6' | C1' | C2' | HC2' | 179.9° | 179.7° |
| C1' | C6' | C5' | C4' | 1.1° | 0.6° |
| C1' | C6' | C5' | O6' | 179.3° | 179.4° |
| C1' | C6' | C5' | HC5' | 179.0° | 179.7° |
| C2' | C3' | F3' | C4' | 178.8° | 179.9° |
| C2' | C3' | C4' | C5' | 0.7° | 0.0° |
| C2' | C3' | C4' | HC4' | 179.4° | 180.0° |
| HC2' | C2' | C3' | F3' | 1.9° | 0.0° |
| HC2' | C2' | C3' | C4' | 179.3° | 180.0° |
| F3' | C3' | C4' | C5' | 178.1° | 180.0° |
| F3' | C3' | C4' | HC4' | 0.6° | 0.0° |
| C3' | C4' | C5' | HC4' | 178.6° | 180.0° |
| C3' | C4' | C5' | C6' | 1.6° | 0.3° |
| C3' | C4' | C5' | HC5' | 179.6° | 180.0° |
| C4' | C5' | C6' | HC5' | 178.0° | 179.7° |
| C4' | C5' | C6' | O6' | 179.6° | 180.0° |
| HC4' | C4' | C5' | C6' | 179.7° | 179.7° |
| HC4' | C4' | C5' | HC5' | 1.8° | 0.0° |
| HC5' | C5' | C6' | O6' | 1.7° | 0.3° |
