783
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 | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| C2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | CN4 | sing | 1.46Å | 1.34Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.33Å | 1.32Å | |
| C7 | N2 | doub | 1.33Å | 1.31Å | |
| N1 | HH11 | sing | 0.97Å | 1.01Å | |
| N1 | HH12 | sing | 0.97Å | 1.00Å | |
| N2 | HH21 | sing | 0.97Å | 1.00Å | |
| N2 | HH22 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.38Å | 1.32Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| CN4 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| CN4 | HCN4 | sing | 1.08Å | 1.08Å | |
| C8 | C1' | sing | 1.48Å | 1.39Å | Aromatic |
| C1' | C2' | doub | 1.39Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | O3' | sing | 1.36Å | 1.39Å | |
| C3' | C4' | doub | 1.39Å | 1.36Å | Aromatic |
| O3' | C3X | sing | 1.43Å | 1.42Å | |
| C3X | H31' | sing | 1.09Å | 1.08Å | |
| C3X | H32' | sing | 1.09Å | 1.08Å | |
| C3X | H33' | sing | 1.09Å | 1.08Å | |
| C4' | C5' | sing | 1.39Å | 1.38Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.40Å | 1.42Å | Aromatic |
| C5' | C1B | sing | 1.48Å | 1.39Å | Aromatic |
| C6' | O6' | sing | 1.36Å | 1.38Å | |
| C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.40Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.39Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.08Å | |
| C3B | C4B | doub | 1.38Å | 1.38Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.08Å | |
| C4B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.07Å | |
| C5B | C6B | doub | 1.38Å | 1.39Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.08Å | |
| C6B | H6B | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.7° | 120.1° |
| C2 | C1 | C7 | 121.4° | 120.0° |
| C1 | C2 | C3 | 122.6° | 120.7° |
| C1 | C2 | HC2 | 119.9° | 119.6° |
| C6 | C1 | C7 | 121.9° | 120.0° |
| C1 | C6 | C5 | 119.8° | 119.4° |
| C1 | C6 | HC6 | 121.0° | 120.3° |
| C1 | C7 | N1 | 120.9° | 120.0° |
| C1 | C7 | N2 | 118.1° | 120.0° |
| C3 | C2 | HC2 | 117.5° | 119.7° |
| C2 | C3 | C4 | 116.8° | 120.3° |
| C2 | C3 | HC3 | 122.0° | 119.9° |
| C4 | C3 | HC3 | 121.2° | 119.9° |
| C3 | C4 | C5 | 123.8° | 119.6° |
| C3 | C4 | N3 | 128.8° | 133.0° |
| C5 | C4 | N3 | 107.4° | 107.4° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | CN4 | 107.0° | 106.3° |
| C4 | N3 | C8 | 111.7° | 109.9° |
| C4 | N3 | HN3 | 127.0° | 125.1° |
| C6 | C5 | CN4 | 132.5° | 133.8° |
| C5 | C6 | HC6 | 119.2° | 120.3° |
| C5 | CN4 | C8 | 109.0° | 106.9° |
| C5 | CN4 | HCN4 | 125.5° | 126.6° |
| N1 | C7 | N2 | 121.0° | 119.9° |
| C7 | N1 | HH11 | 118.8° | 120.0° |
| C7 | N1 | HH12 | 126.0° | 120.0° |
| C7 | N2 | HH21 | 120.3° | 119.9° |
| C7 | N2 | HH22 | 122.5° | 120.1° |
| HH11 | N1 | HH12 | 115.2° | 120.0° |
| HH21 | N2 | HH22 | 117.2° | 120.0° |
| C8 | N3 | HN3 | 121.3° | 125.0° |
| N3 | C8 | CN4 | 104.3° | 109.6° |
| N3 | C8 | C1' | 123.0° | 125.2° |
| C8 | CN4 | HCN4 | 125.5° | 126.6° |
| CN4 | C8 | C1' | 132.4° | 125.2° |
| C8 | C1' | C2' | 117.6° | 120.1° |
| C8 | C1' | C6' | 124.3° | 120.1° |
| C2' | C1' | C6' | 118.1° | 119.8° |
| C1' | C2' | C3' | 122.0° | 120.1° |
| C1' | C2' | HC2' | 119.4° | 119.9° |
| C1' | C6' | C5' | 120.1° | 119.7° |
| C1' | C6' | O6' | 117.1° | 120.1° |
| C3' | C2' | HC2' | 118.6° | 119.9° |
| C2' | C3' | O3' | 121.8° | 119.9° |
| C2' | C3' | C4' | 119.0° | 120.3° |
| O3' | C3' | C4' | 119.2° | 119.8° |
| C3' | O3' | C3X | 112.8° | 106.8° |
| C3' | C4' | C5' | 122.5° | 120.2° |
| C3' | C4' | HC4' | 118.1° | 120.0° |
| O3' | C3X | H31' | 109.3° | 109.5° |
| O3' | C3X | H32' | 109.5° | 109.5° |
| O3' | C3X | H33' | 109.9° | 109.4° |
| H31' | C3X | H32' | 109.2° | 109.5° |
| H31' | C3X | H33' | 109.2° | 109.5° |
| H32' | C3X | H33' | 109.7° | 109.4° |
| C5' | C4' | HC4' | 119.4° | 119.9° |
| C4' | C5' | C6' | 118.4° | 119.9° |
| C4' | C5' | C1B | 115.0° | 120.1° |
| C6' | C5' | C1B | 126.6° | 120.0° |
| C5' | C6' | O6' | 122.8° | 120.2° |
| C5' | C1B | C2B | 121.8° | 120.1° |
| C5' | C1B | C6B | 120.7° | 120.2° |
| C2B | C1B | C6B | 117.5° | 119.7° |
| C1B | C2B | C3B | 121.5° | 119.9° |
| C1B | C2B | H2B | 119.7° | 120.0° |
| C1B | C6B | C5B | 121.4° | 119.9° |
| C1B | C6B | H6B | 119.1° | 120.1° |
| C3B | C2B | H2B | 118.8° | 120.1° |
| C2B | C3B | C4B | 119.7° | 120.1° |
| C2B | C3B | H3B | 119.8° | 119.9° |
| C4B | C3B | H3B | 120.5° | 119.9° |
| C3B | C4B | C5B | 120.5° | 120.3° |
| C3B | C4B | H4B | 120.0° | 119.9° |
| C5B | C4B | H4B | 119.5° | 119.9° |
| C4B | C5B | C6B | 119.4° | 120.1° |
| C4B | C5B | H5B | 120.4° | 120.0° |
| C6B | C5B | H5B | 120.1° | 119.9° |
| C5B | C6B | H6B | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.9° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | HC6 | 179.6° | 180.0° |
| C2 | C1 | C7 | N1 | 178.9° | 0.1° |
| C2 | C1 | C7 | N2 | 1.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C6 | C1 | C2 | HC2 | 179.5° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | HC6 | 179.9° | 180.0° |
| C1 | C6 | C5 | CN4 | 175.4° | 179.6° |
| C6 | C1 | C7 | N1 | 1.3° | 179.9° |
| C6 | C1 | C7 | N2 | 178.3° | 0.1° |
| C7 | C1 | C2 | C3 | 179.3° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.7° | 0.0° |
| C7 | C1 | C6 | C5 | 179.3° | 179.9° |
| C7 | C1 | C6 | HC6 | 0.6° | 0.1° |
| C1 | C7 | N1 | N2 | 179.6° | 180.0° |
| C1 | C7 | N1 | HH11 | 2.2° | 180.0° |
| C1 | C7 | N1 | HH12 | 179.0° | 0.1° |
| C1 | C7 | N2 | HH21 | 2.8° | 0.0° |
| C1 | C7 | N2 | HH22 | 180.0° | 179.9° |
| C2 | C3 | C4 | HC3 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N3 | 179.4° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.8° | 179.9° |
| HC2 | C2 | C3 | HC3 | 0.0° | 0.0° |
| C3 | C4 | C5 | N3 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | CN4 | 176.3° | 179.7° |
| C3 | C4 | N3 | C8 | 179.6° | 179.9° |
| C3 | C4 | N3 | HN3 | 0.4° | 0.1° |
| HC3 | C3 | C4 | C5 | 179.8° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.8° | 0.1° |
| C4 | C5 | C6 | CN4 | 175.2° | 179.6° |
| C4 | C5 | C6 | HC6 | 179.9° | 180.0° |
| C5 | C4 | N3 | C8 | 0.1° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.1° | 180.0° |
| C4 | C5 | CN4 | C8 | 6.6° | 0.4° |
| C4 | C5 | CN4 | HCN4 | 173.2° | 179.7° |
| N3 | C4 | C5 | C6 | 179.5° | 179.9° |
| N3 | C4 | C5 | CN4 | 4.2° | 0.2° |
| C4 | N3 | C8 | HN3 | 179.3° | 180.0° |
| C4 | N3 | C8 | CN4 | 3.9° | 0.3° |
| C4 | N3 | C8 | C1' | 178.8° | 180.0° |
| C6 | C5 | CN4 | C8 | 177.7° | 180.0° |
| C6 | C5 | CN4 | HCN4 | 2.4° | 0.1° |
| CN4 | C5 | C6 | HC6 | 4.7° | 0.4° |
| C5 | CN4 | C8 | N3 | 6.4° | 0.4° |
| C5 | CN4 | C8 | HCN4 | 179.9° | 179.9° |
| C5 | CN4 | C8 | C1' | 179.3° | 179.8° |
| C7 | N1 | HH11 | HH12 | 178.9° | 180.0° |
| N1 | C7 | N2 | HH21 | 176.8° | 180.0° |
| N1 | C7 | N2 | HH22 | 0.4° | 0.0° |
| N2 | C7 | N1 | HH11 | 177.4° | 0.0° |
| N2 | C7 | N1 | HH12 | 1.4° | 180.0° |
| C7 | N2 | HH21 | HH22 | 177.3° | 180.0° |
| N3 | C8 | CN4 | C1' | 174.3° | 179.8° |
| N3 | C8 | CN4 | HCN4 | 173.5° | 179.7° |
| N3 | C8 | C1' | C2' | 173.4° | 140.0° |
| N3 | C8 | C1' | C6' | 6.7° | 40.0° |
| HN3 | N3 | C8 | CN4 | 176.8° | 179.7° |
| HN3 | N3 | C8 | C1' | 1.9° | 0.0° |
| CN4 | C8 | C1' | C2' | 13.2° | 40.2° |
| CN4 | C8 | C1' | C6' | 166.7° | 139.7° |
| HCN4 | CN4 | C8 | C1' | 0.8° | 0.1° |
| C8 | C1' | C2' | C6' | 179.9° | 179.9° |
| C8 | C1' | C2' | C3' | 179.9° | 179.9° |
| C8 | C1' | C2' | HC2' | 0.2° | 0.1° |
| C8 | C1' | C6' | C5' | 179.6° | 179.9° |
| C8 | C1' | C6' | O6' | 1.7° | 0.0° |
| C1' | C2' | C3' | HC2' | 179.7° | 180.0° |
| C1' | C2' | C3' | O3' | 179.4° | 180.0° |
| C1' | C2' | C3' | C4' | 0.0° | 0.2° |
| C2' | C1' | C6' | C5' | 0.5° | 0.0° |
| C2' | C1' | C6' | O6' | 178.2° | 180.0° |
| C6' | C1' | C2' | C3' | 0.3° | 0.0° |
| C6' | C1' | C2' | HC2' | 179.9° | 180.0° |
| C1' | C6' | C5' | C4' | 0.6° | 0.2° |
| C1' | C6' | C5' | O6' | 178.7° | 180.0° |
| C1' | C6' | C5' | C1B | 177.9° | 179.9° |
| C2' | C3' | O3' | C4' | 179.4° | 179.8° |
| C2' | C3' | O3' | C3X | 107.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.5° |
| C2' | C3' | C4' | HC4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | O3' | 0.9° | 0.0° |
| HC2' | C2' | C3' | C4' | 179.7° | 179.8° |
| C3' | O3' | C3X | H31' | 167.2° | 60.1° |
| C3' | O3' | C3X | H32' | 73.2° | 60.0° |
| C3' | O3' | C3X | H33' | 47.3° | 179.9° |
| O3' | C3' | C4' | C5' | 179.5° | 179.7° |
| O3' | C3' | C4' | HC4' | 0.6° | 0.2° |
| C4' | C3' | O3' | C3X | 72.4° | 0.2° |
| C3' | C4' | C5' | HC4' | 179.9° | 179.5° |
| C3' | C4' | C5' | C6' | 0.4° | 0.5° |
| C3' | C4' | C5' | C1B | 178.3° | 179.7° |
| O3' | C3X | H31' | H32' | 119.8° | 120.0° |
| O3' | C3X | H31' | H33' | 120.3° | 120.0° |
| O3' | C3X | H32' | H33' | 120.7° | 119.9° |
| H31' | C3X | H32' | H33' | 119.6° | 120.0° |
| C4' | C5' | C6' | C1B | 178.6° | 179.8° |
| C4' | C5' | C6' | O6' | 178.1° | 179.8° |
| C4' | C5' | C1B | C2B | 121.0° | 49.8° |
| C4' | C5' | C1B | C6B | 56.6° | 129.9° |
| HC4' | C4' | C5' | C6' | 179.7° | 180.0° |
| HC4' | C4' | C5' | C1B | 1.6° | 0.2° |
| C6' | C5' | C1B | C2B | 57.6° | 130.0° |
| C6' | C5' | C1B | C6B | 124.8° | 50.3° |
| C1B | C5' | C6' | O6' | 3.4° | 0.0° |
| C5' | C1B | C2B | C6B | 177.7° | 179.8° |
| C5' | C1B | C2B | C3B | 178.2° | 179.9° |
| C5' | C1B | C2B | H2B | 2.4° | 0.0° |
| C5' | C1B | C6B | C5B | 178.0° | 179.8° |
| C5' | C1B | C6B | H6B | 2.1° | 0.2° |
| C1B | C2B | C3B | H2B | 179.4° | 179.9° |
| C1B | C2B | C3B | C4B | 0.6° | 0.1° |
| C1B | C2B | C3B | H3B | 179.8° | 180.0° |
| C2B | C1B | C6B | C5B | 0.4° | 0.4° |
| C2B | C1B | C6B | H6B | 179.8° | 180.0° |
| C6B | C1B | C2B | C3B | 0.5° | 0.1° |
| C6B | C1B | C2B | H2B | 180.0° | 179.8° |
| C1B | C6B | C5B | C4B | 0.3° | 0.5° |
| C1B | C6B | C5B | H6B | 179.8° | 179.6° |
| C1B | C6B | C5B | H5B | 180.0° | 179.7° |
| C2B | C3B | C4B | H3B | 179.2° | 179.9° |
| C2B | C3B | C4B | C5B | 0.5° | 0.0° |
| C2B | C3B | C4B | H4B | 179.6° | 179.9° |
| H2B | C2B | C3B | C4B | 179.9° | 180.0° |
| H2B | C2B | C3B | H3B | 0.7° | 0.1° |
| C3B | C4B | C5B | H4B | 179.0° | 179.9° |
| C3B | C4B | C5B | C6B | 0.4° | 0.3° |
| C3B | C4B | C5B | H5B | 179.9° | 180.0° |
| H3B | C3B | C4B | C5B | 179.7° | 179.9° |
| H3B | C3B | C4B | H4B | 1.2° | 0.0° |
| C4B | C5B | C6B | H5B | 179.7° | 179.8° |
| C4B | C5B | C6B | H6B | 179.9° | 179.9° |
| H4B | C4B | C5B | C6B | 179.4° | 179.8° |
| H4B | C4B | C5B | H5B | 0.8° | 0.0° |
| H5B | C5B | C6B | H6B | 0.1° | 0.1° |
