655
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.42Å | |
| C2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.09Å | |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.07Å | |
| C4 | C5 | sing | 1.41Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.29Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.33Å | 1.31Å | |
| C7 | N2 | doub | 1.33Å | 1.33Å | |
| N1 | HH11 | sing | 0.97Å | 1.00Å | |
| N1 | HH12 | sing | 0.97Å | 0.98Å | |
| N2 | HH21 | sing | 0.97Å | 1.02Å | |
| N2 | HH22 | sing | 0.97Å | 1.00Å | |
| N3 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.97Å | |
| 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 | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | HC3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.38Å | 1.42Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | O5' | sing | 1.36Å | 1.38Å | |
| C5' | C6' | doub | 1.39Å | 1.39Å | Aromatic |
| O5' | C2B | sing | 1.43Å | 1.42Å | |
| C6' | O6' | sing | 1.36Å | 1.38Å | |
| C1B | C2B | sing | 1.54Å | 1.49Å | |
| C1B | C5B | sing | 1.54Å | 1.50Å | |
| C1B | H1A | sing | 1.09Å | 1.07Å | |
| C1B | H1B | sing | 1.09Å | 1.09Å | |
| C2B | C3B | sing | 1.54Å | 1.50Å | |
| C2B | H2A | sing | 1.09Å | 1.08Å | |
| C3B | C4B | sing | 1.55Å | 1.53Å | |
| C3B | H3A | sing | 1.09Å | 1.07Å | |
| C3B | H3B | sing | 1.09Å | 1.08Å | |
| C4B | C5B | sing | 1.55Å | 1.51Å | |
| C4B | H4A | sing | 1.09Å | 1.09Å | |
| C4B | H4B | sing | 1.09Å | 1.08Å | |
| C5B | H5A | sing | 1.09Å | 1.07Å | |
| C5B | H5B | sing | 1.09Å | 1.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 120.2° |
| C2 | C1 | C7 | 119.2° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.5° |
| C1 | C2 | HC2 | 120.5° | 119.8° |
| C6 | C1 | C7 | 122.0° | 119.9° |
| C1 | C6 | C5 | 118.2° | 119.5° |
| C1 | C6 | HC6 | 120.7° | 120.3° |
| C1 | C7 | N1 | 119.3° | 120.0° |
| C1 | C7 | N2 | 118.9° | 120.0° |
| C3 | C2 | HC2 | 118.8° | 119.7° |
| C2 | C3 | C4 | 118.1° | 120.1° |
| C2 | C3 | HC3 | 121.1° | 119.9° |
| C4 | C3 | HC3 | 120.7° | 119.9° |
| C3 | C4 | C5 | 123.1° | 120.1° |
| C3 | C4 | N3 | 130.2° | 133.7° |
| C5 | C4 | N3 | 106.7° | 106.2° |
| C4 | C5 | C6 | 121.0° | 119.5° |
| C4 | C5 | N4 | 111.7° | 107.1° |
| C4 | N3 | C8 | 106.5° | 107.3° |
| C4 | N3 | HN3 | 122.7° | 126.3° |
| C6 | C5 | N4 | 127.3° | 133.4° |
| C5 | C6 | HC6 | 121.0° | 120.2° |
| C5 | N4 | C8 | 101.5° | 109.6° |
| N1 | C7 | N2 | 121.7° | 120.0° |
| C7 | N1 | HH11 | 120.0° | 120.0° |
| C7 | N1 | HH12 | 123.9° | 120.0° |
| C7 | N2 | HH21 | 120.2° | 120.0° |
| C7 | N2 | HH22 | 124.1° | 120.0° |
| HH11 | N1 | HH12 | 116.0° | 120.0° |
| HH21 | N2 | HH22 | 115.7° | 120.0° |
| C8 | N3 | HN3 | 130.8° | 126.4° |
| N3 | C8 | N4 | 113.6° | 109.7° |
| N3 | C8 | C1' | 124.6° | 125.1° |
| N4 | C8 | C1' | 121.8° | 125.1° |
| C8 | C1' | C2' | 120.2° | 120.1° |
| C8 | C1' | C6' | 120.2° | 120.2° |
| C2' | C1' | C6' | 119.6° | 119.7° |
| C1' | C2' | C3' | 121.7° | 120.0° |
| C1' | C2' | HC2' | 119.5° | 120.0° |
| C1' | C6' | C5' | 119.9° | 119.7° |
| C1' | C6' | O6' | 118.4° | 120.1° |
| C3' | C2' | HC2' | 118.8° | 120.0° |
| C2' | C3' | C4' | 118.8° | 120.3° |
| C2' | C3' | HC3' | 120.2° | 119.8° |
| C4' | C3' | HC3' | 121.0° | 119.8° |
| C3' | C4' | C5' | 120.3° | 120.3° |
| C3' | C4' | HC4' | 117.4° | 119.8° |
| C5' | C4' | HC4' | 122.3° | 119.9° |
| C4' | C5' | O5' | 123.6° | 120.0° |
| C4' | C5' | C6' | 119.7° | 120.0° |
| O5' | C5' | C6' | 116.7° | 120.0° |
| C5' | O5' | C2B | 121.7° | 106.8° |
| C5' | C6' | O6' | 121.7° | 120.1° |
| O5' | C2B | C1B | 100.3° | 110.0° |
| O5' | C2B | C3B | 108.8° | 110.1° |
| O5' | C2B | H2A | 114.4° | 110.0° |
| C2B | C1B | C5B | 105.8° | 106.6° |
| C2B | C1B | H1A | 109.5° | 110.0° |
| C2B | C1B | H1B | 110.9° | 110.0° |
| C1B | C2B | C3B | 106.8° | 106.6° |
| C1B | C2B | H2A | 113.1° | 110.0° |
| C5B | C1B | H1A | 107.8° | 110.0° |
| C5B | C1B | H1B | 112.9° | 110.0° |
| C1B | C5B | C4B | 104.5° | 104.2° |
| C1B | C5B | H5A | 108.5° | 110.4° |
| C1B | C5B | H5B | 108.9° | 110.5° |
| H1A | C1B | H1B | 109.7° | 110.1° |
| C3B | C2B | H2A | 112.6° | 110.1° |
| C2B | C3B | C4B | 104.4° | 104.2° |
| C2B | C3B | H3A | 108.2° | 110.5° |
| C2B | C3B | H3B | 110.0° | 110.5° |
| C4B | C3B | H3A | 106.1° | 110.5° |
| C4B | C3B | H3B | 117.2° | 110.5° |
| C3B | C4B | C5B | 101.0° | 102.7° |
| C3B | C4B | H4A | 112.3° | 110.7° |
| C3B | C4B | H4B | 113.3° | 110.8° |
| H3A | C3B | H3B | 110.3° | 110.5° |
| C5B | C4B | H4A | 108.6° | 110.8° |
| C5B | C4B | H4B | 112.3° | 110.8° |
| C4B | C5B | H5A | 113.4° | 110.5° |
| C4B | C5B | H5B | 110.7° | 110.5° |
| H4A | C4B | H4B | 109.2° | 110.8° |
| H5A | C5B | H5B | 110.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 176.9° | 179.7° |
| C1 | C2 | C3 | HC2 | 177.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 1.0° | 0.6° |
| C2 | C1 | C6 | HC6 | 179.6° | 179.7° |
| C2 | C1 | C7 | N1 | 159.4° | 180.0° |
| C2 | C1 | C7 | N2 | 20.3° | 0.0° |
| C6 | C1 | C2 | C3 | 2.5° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.5° | 0.6° |
| C1 | C6 | C5 | HC6 | 179.4° | 179.7° |
| C1 | C6 | C5 | N4 | 179.7° | 179.8° |
| C6 | C1 | C7 | N1 | 17.5° | 0.3° |
| C6 | C1 | C7 | N2 | 162.8° | 179.7° |
| C7 | C1 | C2 | C3 | 179.5° | 180.0° |
| C7 | C1 | C2 | HC2 | 3.6° | 0.1° |
| C7 | C1 | C6 | C5 | 177.9° | 179.8° |
| C7 | C1 | C6 | HC6 | 2.6° | 0.0° |
| C1 | C7 | N1 | N2 | 179.7° | 180.0° |
| C1 | C7 | N1 | HH11 | 1.5° | 0.0° |
| C1 | C7 | N1 | HH12 | 177.2° | 180.0° |
| C1 | C7 | N2 | HH21 | 1.4° | 179.9° |
| C1 | C7 | N2 | HH22 | 177.4° | 0.3° |
| C2 | C3 | C4 | HC3 | 177.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | N3 | 177.7° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.4° | 180.0° |
| HC2 | C2 | C3 | HC3 | 3.3° | 0.0° |
| C3 | C4 | C5 | N3 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | N4 | 179.9° | 180.0° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 1.7° | 0.0° |
| HC3 | C3 | C4 | C5 | 178.2° | 179.9° |
| HC3 | C3 | C4 | N3 | 0.3° | 0.0° |
| C4 | C5 | C6 | N4 | 179.2° | 179.6° |
| C4 | C5 | C6 | HC6 | 178.9° | 179.7° |
| C5 | C4 | N3 | C8 | 1.5° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.6° | 180.0° |
| C4 | C5 | N4 | C8 | 0.4° | 0.0° |
| N3 | C4 | C5 | C6 | 179.4° | 179.7° |
| N3 | C4 | C5 | N4 | 1.2° | 0.0° |
| C4 | N3 | C8 | HN3 | 177.9° | 180.0° |
| C4 | N3 | C8 | N4 | 1.4° | 0.0° |
| C4 | N3 | C8 | C1' | 180.0° | 180.0° |
| C6 | C5 | N4 | C8 | 179.7° | 179.7° |
| N4 | C5 | C6 | HC6 | 0.3° | 0.1° |
| C5 | N4 | C8 | N3 | 0.6° | 0.0° |
| C5 | N4 | C8 | C1' | 179.3° | 180.0° |
| C7 | N1 | HH11 | HH12 | 176.0° | 179.9° |
| N1 | C7 | N2 | HH21 | 178.9° | 0.0° |
| N1 | C7 | N2 | HH22 | 2.3° | 179.8° |
| N2 | C7 | N1 | HH11 | 178.8° | 180.0° |
| N2 | C7 | N1 | HH12 | 3.1° | 0.1° |
| C7 | N2 | HH21 | HH22 | 178.9° | 179.8° |
| N3 | C8 | N4 | C1' | 178.7° | 180.0° |
| N3 | C8 | C1' | C2' | 166.9° | 40.0° |
| N3 | C8 | C1' | C6' | 13.5° | 140.3° |
| HN3 | N3 | C8 | N4 | 179.3° | 180.0° |
| HN3 | N3 | C8 | C1' | 2.1° | 0.0° |
| N4 | C8 | C1' | C2' | 11.7° | 140.1° |
| N4 | C8 | C1' | C6' | 167.9° | 39.7° |
| C8 | C1' | C2' | C6' | 179.6° | 179.8° |
| C8 | C1' | C2' | C3' | 179.8° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.0° | 0.0° |
| C8 | C1' | C6' | C5' | 179.8° | 179.8° |
| C8 | C1' | C6' | O6' | 0.5° | 0.2° |
| C1' | C2' | C3' | HC2' | 179.8° | 180.0° |
| C1' | C2' | C3' | C4' | 0.5° | 0.0° |
| C1' | C2' | C3' | HC3' | 179.9° | 180.0° |
| C2' | C1' | C6' | C5' | 0.2° | 0.5° |
| C2' | C1' | C6' | O6' | 179.1° | 180.0° |
| C6' | C1' | C2' | C3' | 0.2° | 0.2° |
| C6' | C1' | C2' | HC2' | 179.6° | 179.8° |
| C1' | C6' | C5' | C4' | 0.5° | 0.5° |
| C1' | C6' | C5' | O5' | 178.9° | 179.8° |
| C1' | C6' | C5' | O6' | 179.2° | 179.5° |
| C2' | C3' | C4' | HC3' | 179.7° | 180.0° |
| C2' | C3' | C4' | C5' | 1.1° | 0.0° |
| C2' | C3' | C4' | HC4' | 179.3° | 180.0° |
| HC2' | C2' | C3' | C4' | 179.8° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.1° | 0.0° |
| C3' | C4' | C5' | HC4' | 179.5° | 180.0° |
| C3' | C4' | C5' | O5' | 179.5° | 180.0° |
| C3' | C4' | C5' | C6' | 1.2° | 0.2° |
| HC3' | C3' | C4' | C5' | 179.2° | 180.0° |
| HC3' | C3' | C4' | HC4' | 0.3° | 0.0° |
| C4' | C5' | O5' | C6' | 178.4° | 179.8° |
| C4' | C5' | O5' | C2B | 5.3° | 6.6° |
| C4' | C5' | C6' | O6' | 179.7° | 180.0° |
| HC4' | C4' | C5' | O5' | 1.0° | 0.0° |
| HC4' | C4' | C5' | C6' | 179.4° | 179.8° |
| O5' | C5' | C6' | O6' | 1.9° | 0.2° |
| C5' | O5' | C2B | C1B | 140.0° | 158.3° |
| C5' | O5' | C2B | C3B | 108.2° | 84.6° |
| C5' | O5' | C2B | H2A | 18.6° | 36.9° |
| C6' | C5' | O5' | C2B | 176.4° | 173.2° |
| O5' | C2B | C1B | C3B | 113.3° | 119.3° |
| O5' | C2B | C1B | H2A | 122.3° | 121.4° |
| O5' | C2B | C1B | C5B | 117.3° | 119.3° |
| O5' | C2B | C1B | H1A | 1.3° | 121.4° |
| O5' | C2B | C1B | H1B | 119.9° | 0.0° |
| O5' | C2B | C3B | H2A | 127.9° | 121.4° |
| O5' | C2B | C3B | C4B | 85.9° | 142.9° |
| O5' | C2B | C3B | H3A | 161.4° | 24.2° |
| O5' | C2B | C3B | H3B | 40.8° | 98.4° |
| C2B | C1B | C5B | H1A | 117.2° | 119.3° |
| C2B | C1B | C5B | H1B | 121.5° | 119.3° |
| C2B | C1B | H1A | H1B | 122.0° | 121.4° |
| C1B | C2B | C3B | H2A | 124.7° | 119.3° |
| C1B | C2B | C3B | C4B | 21.5° | 23.6° |
| C1B | C2B | C3B | H3A | 91.2° | 95.1° |
| C1B | C2B | C3B | H3B | 148.2° | 142.3° |
| C2B | C1B | C5B | C4B | 28.4° | 23.6° |
| C2B | C1B | C5B | H5A | 149.7° | 142.3° |
| C2B | C1B | C5B | H5B | 89.9° | 95.1° |
| C5B | C1B | H1A | H1B | 123.3° | 121.4° |
| C5B | C1B | C2B | C3B | 4.0° | 0.0° |
| C5B | C1B | C2B | H2A | 120.4° | 119.3° |
| C1B | C5B | C4B | C3B | 40.9° | 37.9° |
| C1B | C5B | C4B | H5A | 118.0° | 118.6° |
| C1B | C5B | C4B | H5B | 117.1° | 118.7° |
| C1B | C5B | C4B | H4A | 77.3° | 80.4° |
| C1B | C5B | C4B | H4B | 161.9° | 156.3° |
| C1B | C5B | H5A | H5B | 119.3° | 122.6° |
| H1A | C1B | C2B | C3B | 112.0° | 119.3° |
| H1A | C1B | C2B | H2A | 123.6° | 0.0° |
| H1A | C1B | C5B | C4B | 88.7° | 95.7° |
| H1A | C1B | C5B | H5A | 32.5° | 23.0° |
| H1A | C1B | C5B | H5B | 152.9° | 145.6° |
| H1B | C1B | C2B | C3B | 126.8° | 119.3° |
| H1B | C1B | C2B | H2A | 2.4° | 121.4° |
| H1B | C1B | C5B | C4B | 150.0° | 142.9° |
| H1B | C1B | C5B | H5A | 88.8° | 98.4° |
| H1B | C1B | C5B | H5B | 31.6° | 24.2° |
| C2B | C3B | C4B | H3A | 114.2° | 118.7° |
| C2B | C3B | C4B | H3B | 122.0° | 118.7° |
| C2B | C3B | H3A | H3B | 120.4° | 122.6° |
| C2B | C3B | C4B | C5B | 38.2° | 37.9° |
| C2B | C3B | C4B | H4A | 77.3° | 80.4° |
| C2B | C3B | C4B | H4B | 158.5° | 156.3° |
| H2A | C2B | C3B | C4B | 146.2° | 95.7° |
| H2A | C2B | C3B | H3A | 33.5° | 145.7° |
| H2A | C2B | C3B | H3B | 87.1° | 23.0° |
| C4B | C3B | H3A | H3B | 128.0° | 122.6° |
| C3B | C4B | C5B | H4A | 118.2° | 118.3° |
| C3B | C4B | C5B | H4B | 120.9° | 118.3° |
| C3B | C4B | H4A | H4B | 126.5° | 123.3° |
| C3B | C4B | C5B | H5A | 158.9° | 156.5° |
| C3B | C4B | C5B | H5B | 76.2° | 80.8° |
| H3A | C3B | C4B | C5B | 76.0° | 80.8° |
| H3A | C3B | C4B | H4A | 168.5° | 160.9° |
| H3A | C3B | C4B | H4B | 44.3° | 37.6° |
| H3B | C3B | C4B | C5B | 160.3° | 156.6° |
| H3B | C3B | C4B | H4A | 44.7° | 38.3° |
| H3B | C3B | C4B | H4B | 79.5° | 85.0° |
| C5B | C4B | H4A | H4B | 122.7° | 123.4° |
| C4B | C5B | H5A | H5B | 125.0° | 122.6° |
| H4A | C4B | C5B | H5A | 40.7° | 38.3° |
| H4A | C4B | C5B | H5B | 165.6° | 160.9° |
| H4B | C4B | C5B | H5A | 80.1° | 85.1° |
| H4B | C4B | C5B | H5B | 44.8° | 37.6° |
