696
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.09Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.09Å | |
| C4 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.29Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | CN4 | sing | 1.46Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.09Å | |
| C7 | N1 | sing | 1.33Å | 1.32Å | |
| C7 | N2 | doub | 1.33Å | 1.31Å | |
| N1 | HH11 | sing | 0.97Å | 1.03Å | |
| N1 | HH12 | sing | 0.97Å | 1.03Å | |
| N2 | HH21 | sing | 0.97Å | 1.03Å | |
| N2 | HH22 | sing | 0.97Å | 1.03Å | |
| N3 | C8 | sing | 1.38Å | 1.34Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.03Å | |
| CN4 | C8 | doub | 1.36Å | 1.43Å | Aromatic |
| CN4 | HN4 | sing | 1.08Å | 1.09Å | |
| C8 | C1' | sing | 1.48Å | 1.38Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.42Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.09Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.09Å | |
| C4' | C5' | sing | 1.39Å | 1.41Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.09Å | |
| C5' | C6' | doub | 1.40Å | 1.41Å | Aromatic |
| C5' | C1B | sing | 1.48Å | 1.42Å | Aromatic |
| C6' | O6' | sing | 1.36Å | 1.38Å | |
| C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.41Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.40Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.09Å | |
| C3B | C4B | doub | 1.38Å | 1.40Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.09Å | |
| C4B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.09Å | |
| C5B | C6B | doub | 1.38Å | 1.40Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.09Å | |
| C6B | H6B | sing | 1.08Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 120.1° |
| C2 | C1 | C7 | 119.4° | 119.9° |
| C1 | C2 | C3 | 121.3° | 120.7° |
| C1 | C2 | H2 | 119.4° | 119.7° |
| C6 | C1 | C7 | 122.4° | 120.0° |
| C1 | C6 | C5 | 119.1° | 119.4° |
| C1 | C6 | H6 | 120.5° | 120.3° |
| C1 | C7 | N1 | 120.1° | 120.0° |
| C1 | C7 | N2 | 119.3° | 120.0° |
| C3 | C2 | H2 | 119.3° | 119.6° |
| C2 | C3 | C4 | 118.3° | 120.3° |
| C2 | C3 | H3 | 120.9° | 119.9° |
| C4 | C3 | H3 | 120.9° | 119.8° |
| C3 | C4 | C5 | 120.0° | 119.6° |
| C3 | C4 | N3 | 130.7° | 133.0° |
| C5 | C4 | N3 | 109.3° | 107.4° |
| C4 | C5 | C6 | 123.1° | 119.9° |
| C4 | C5 | CN4 | 110.9° | 106.3° |
| C4 | N3 | C8 | 108.1° | 109.9° |
| C4 | N3 | HN3 | 125.9° | 125.0° |
| C6 | C5 | CN4 | 125.4° | 133.8° |
| C5 | C6 | H6 | 120.4° | 120.2° |
| C5 | CN4 | C8 | 96.7° | 106.9° |
| C5 | CN4 | HN4 | 131.7° | 126.5° |
| N1 | C7 | N2 | 120.5° | 120.0° |
| C7 | N1 | HH11 | 120.0° | 120.0° |
| C7 | N1 | HH12 | 120.0° | 120.0° |
| C7 | N2 | HH21 | 120.0° | 119.9° |
| C7 | N2 | HH22 | 120.0° | 120.0° |
| HH11 | N1 | HH12 | 120.0° | 120.0° |
| HH21 | N2 | HH22 | 120.0° | 120.0° |
| C8 | N3 | HN3 | 125.9° | 125.1° |
| N3 | C8 | CN4 | 114.6° | 109.6° |
| N3 | C8 | C1' | 123.7° | 125.2° |
| C8 | CN4 | HN4 | 131.6° | 126.5° |
| CN4 | C8 | C1' | 120.9° | 125.2° |
| C8 | C1' | C2' | 119.4° | 120.2° |
| C8 | C1' | C6' | 121.2° | 120.1° |
| C2' | C1' | C6' | 119.5° | 119.7° |
| C1' | C2' | C3' | 120.3° | 120.2° |
| C1' | C2' | H2' | 119.8° | 119.9° |
| C1' | C6' | C5' | 120.5° | 119.6° |
| C1' | C6' | O6' | 118.3° | 120.2° |
| C3' | C2' | H2' | 119.9° | 119.9° |
| C2' | C3' | C4' | 119.9° | 120.4° |
| C2' | C3' | H3' | 120.0° | 119.8° |
| C4' | C3' | H3' | 120.1° | 119.8° |
| C3' | C4' | C5' | 121.4° | 120.3° |
| C3' | C4' | H4' | 119.3° | 119.9° |
| C5' | C4' | H4' | 119.3° | 119.9° |
| C4' | C5' | C6' | 118.3° | 119.8° |
| C4' | C5' | C1B | 117.2° | 120.1° |
| C6' | C5' | C1B | 124.5° | 120.1° |
| C5' | C6' | O6' | 121.1° | 120.2° |
| C5' | C1B | C2B | 122.5° | 120.1° |
| C5' | C1B | C6B | 119.3° | 120.1° |
| C2B | C1B | C6B | 118.2° | 119.7° |
| C1B | C2B | C3B | 120.7° | 119.9° |
| C1B | C2B | H2B | 119.7° | 120.1° |
| C1B | C6B | C5B | 121.2° | 119.9° |
| C1B | C6B | H6B | 119.4° | 120.1° |
| C3B | C2B | H2B | 119.6° | 120.0° |
| C2B | C3B | C4B | 120.5° | 120.1° |
| C2B | C3B | H3B | 119.7° | 120.0° |
| C4B | C3B | H3B | 119.8° | 119.9° |
| C3B | C4B | C5B | 119.3° | 120.3° |
| C3B | C4B | H4B | 120.3° | 119.8° |
| C5B | C4B | H4B | 120.4° | 119.9° |
| C4B | C5B | C6B | 120.1° | 120.1° |
| C4B | C5B | H5B | 119.9° | 120.0° |
| C6B | C5B | H5B | 120.0° | 119.9° |
| C5B | C6B | H6B | 119.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.1° | 0.5° |
| C2 | C1 | C6 | H6 | 177.9° | 179.7° |
| C2 | C1 | C7 | N1 | 164.1° | 180.0° |
| C2 | C1 | C7 | N2 | 12.8° | 0.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.2° |
| C6 | C1 | C2 | H2 | 178.9° | 179.8° |
| C1 | C6 | C5 | C4 | 2.3° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | CN4 | 172.5° | 179.8° |
| C6 | C1 | C7 | N1 | 17.9° | 0.3° |
| C6 | C1 | C7 | N2 | 165.2° | 179.7° |
| C7 | C1 | C2 | C3 | 177.0° | 180.0° |
| C7 | C1 | C2 | H2 | 3.0° | 0.0° |
| C7 | C1 | C6 | C5 | 176.0° | 179.8° |
| C7 | C1 | C6 | H6 | 4.1° | 0.0° |
| C1 | C7 | N1 | N2 | 176.8° | 180.0° |
| C1 | C7 | N1 | HH11 | 180.0° | 180.0° |
| C1 | C7 | N1 | HH12 | 0.1° | 0.1° |
| C1 | C7 | N2 | HH21 | 179.9° | 0.0° |
| C1 | C7 | N2 | HH22 | 0.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N3 | 178.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | N3 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.2° |
| C3 | C4 | C5 | CN4 | 172.9° | 180.0° |
| C3 | C4 | N3 | C8 | 175.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 4.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | N3 | 1.8° | 0.0° |
| C4 | C5 | C6 | CN4 | 170.2° | 179.7° |
| C4 | C5 | C6 | H6 | 177.7° | 179.8° |
| C5 | C4 | N3 | C8 | 2.8° | 0.1° |
| C5 | C4 | N3 | HN3 | 177.2° | 179.9° |
| C4 | C5 | CN4 | C8 | 5.9° | 0.0° |
| C4 | C5 | CN4 | HN4 | 174.1° | 179.9° |
| N3 | C4 | C5 | C6 | 177.4° | 179.8° |
| N3 | C4 | C5 | CN4 | 5.9° | 0.0° |
| C4 | N3 | C8 | HN3 | 179.9° | 180.0° |
| C4 | N3 | C8 | CN4 | 1.3° | 0.1° |
| C4 | N3 | C8 | C1' | 168.2° | 180.0° |
| C6 | C5 | CN4 | C8 | 177.1° | 179.8° |
| C6 | C5 | CN4 | HN4 | 2.8° | 0.3° |
| CN4 | C5 | C6 | H6 | 7.4° | 0.0° |
| C5 | CN4 | C8 | N3 | 4.3° | 0.0° |
| C5 | CN4 | C8 | HN4 | 179.9° | 179.9° |
| C5 | CN4 | C8 | C1' | 165.4° | 180.0° |
| C7 | N1 | HH11 | HH12 | 179.9° | 179.9° |
| N1 | C7 | N2 | HH21 | 3.1° | 180.0° |
| N1 | C7 | N2 | HH22 | 176.8° | 0.2° |
| N2 | C7 | N1 | HH11 | 3.1° | 0.1° |
| N2 | C7 | N1 | HH12 | 176.8° | 180.0° |
| C7 | N2 | HH21 | HH22 | 179.9° | 179.7° |
| N3 | C8 | CN4 | C1' | 169.8° | 179.9° |
| N3 | C8 | CN4 | HN4 | 175.6° | 179.9° |
| N3 | C8 | C1' | C2' | 175.8° | 140.0° |
| N3 | C8 | C1' | C6' | 2.5° | 40.3° |
| HN3 | N3 | C8 | CN4 | 178.6° | 179.9° |
| HN3 | N3 | C8 | C1' | 11.9° | 0.0° |
| CN4 | C8 | C1' | C2' | 7.0° | 39.9° |
| CN4 | C8 | C1' | C6' | 171.3° | 139.8° |
| HN4 | CN4 | C8 | C1' | 14.7° | 0.1° |
| C8 | C1' | C2' | C6' | 178.3° | 179.7° |
| C8 | C1' | C2' | C3' | 177.8° | 180.0° |
| C8 | C1' | C2' | H2' | 2.1° | 0.1° |
| C8 | C1' | C6' | C5' | 178.5° | 179.8° |
| C8 | C1' | C6' | O6' | 2.2° | 0.3° |
| C1' | C2' | C3' | H2' | 179.9° | 179.9° |
| C1' | C2' | C3' | C4' | 1.7° | 0.0° |
| C1' | C2' | C3' | H3' | 178.3° | 180.0° |
| C2' | C1' | C6' | C5' | 3.2° | 0.6° |
| C2' | C1' | C6' | O6' | 179.5° | 180.0° |
| C6' | C1' | C2' | C3' | 3.9° | 0.3° |
| C6' | C1' | C2' | H2' | 176.2° | 179.7° |
| C1' | C6' | C5' | C4' | 0.5° | 0.5° |
| C1' | C6' | C5' | O6' | 176.2° | 179.4° |
| C1' | C6' | C5' | C1B | 179.2° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 1.2° | 0.0° |
| C2' | C3' | C4' | H4' | 178.8° | 180.0° |
| H2' | C2' | C3' | C4' | 178.4° | 180.0° |
| H2' | C2' | C3' | H3' | 1.7° | 0.1° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 1.8° | 0.3° |
| C3' | C4' | C5' | C1B | 177.1° | 180.0° |
| H3' | C3' | C4' | C5' | 178.9° | 180.0° |
| H3' | C3' | C4' | H4' | 1.1° | 0.0° |
| C4' | C5' | C6' | C1B | 178.8° | 179.8° |
| C4' | C5' | C6' | O6' | 176.6° | 180.0° |
| C4' | C5' | C1B | C2B | 127.0° | 50.0° |
| C4' | C5' | C1B | C6B | 51.3° | 129.8° |
| H4' | C4' | C5' | C6' | 178.2° | 179.7° |
| H4' | C4' | C5' | C1B | 2.9° | 0.1° |
| C6' | C5' | C1B | C2B | 54.2° | 130.2° |
| C6' | C5' | C1B | C6B | 127.5° | 50.0° |
| C1B | C5' | C6' | O6' | 4.6° | 0.2° |
| C5' | C1B | C2B | C6B | 178.4° | 179.8° |
| C5' | C1B | C2B | C3B | 177.8° | 180.0° |
| C5' | C1B | C2B | H2B | 2.2° | 0.0° |
| C5' | C1B | C6B | C5B | 177.8° | 179.8° |
| C5' | C1B | C6B | H6B | 2.2° | 0.3° |
| C1B | C2B | C3B | H2B | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 0.2° | 0.1° |
| C1B | C2B | C3B | H3B | 179.8° | 180.0° |
| C2B | C1B | C6B | C5B | 0.6° | 0.5° |
| C2B | C1B | C6B | H6B | 179.4° | 180.0° |
| C6B | C1B | C2B | C3B | 0.6° | 0.2° |
| C6B | C1B | C2B | H2B | 179.5° | 179.8° |
| C1B | C6B | C5B | C4B | 0.1° | 0.5° |
| C1B | C6B | C5B | H6B | 180.0° | 179.5° |
| C1B | C6B | C5B | H5B | 179.8° | 179.7° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.9° | 0.0° |
| C2B | C3B | C4B | H4B | 179.0° | 179.9° |
| H2B | C2B | C3B | C4B | 179.8° | 180.0° |
| H2B | C2B | C3B | H3B | 0.2° | 0.0° |
| C3B | C4B | C5B | H4B | 180.0° | 179.9° |
| C3B | C4B | C5B | C6B | 0.9° | 0.3° |
| C3B | C4B | C5B | H5B | 179.1° | 179.9° |
| H3B | C3B | C4B | C5B | 179.1° | 180.0° |
| H3B | C3B | C4B | H4B | 1.0° | 0.1° |
| C4B | C5B | C6B | H5B | 180.0° | 179.8° |
| C4B | C5B | C6B | H6B | 179.9° | 180.0° |
| H4B | C4B | C5B | C6B | 179.1° | 179.8° |
| H4B | C4B | C5B | H5B | 1.0° | 0.0° |
| H5B | C5B | C6B | H6B | 0.2° | 0.2° |
