991
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 | 1.41Å | |
| C2 | CL2 | sing | 1.74Å | 1.79Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| 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 | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | CN4 | sing | 1.46Å | 1.36Å | 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 | 0.99Å | |
| N2 | HH21 | sing | 0.97Å | 1.01Å | |
| N2 | HH22 | sing | 0.97Å | 0.99Å | |
| N3 | C8 | sing | 1.38Å | 1.32Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| CN4 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| CN4 | HCN4 | sing | 1.08Å | 1.08Å | |
| C8 | C1' | sing | 1.48Å | 1.41Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.41Å | 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' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | HC3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.39Å | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | O5' | sing | 1.36Å | 1.38Å | |
| C5' | C6' | doub | 1.39Å | 1.41Å | Aromatic |
| O5' | C2B | sing | 1.43Å | 1.43Å | |
| C6' | O6' | sing | 1.36Å | 1.39Å | |
| C1B | C2B | sing | 1.54Å | 1.50Å | |
| C1B | C5B | sing | 1.54Å | 1.50Å | |
| C1B | H1A | sing | 1.09Å | 1.08Å | |
| C1B | H1B | sing | 1.09Å | 1.08Å | |
| C2B | C3B | sing | 1.54Å | 1.53Å | |
| C2B | H2A | sing | 1.09Å | 1.08Å | |
| C3B | C4B | sing | 1.55Å | 1.50Å | |
| C3B | H3A | sing | 1.09Å | 1.08Å | |
| C3B | H3B | sing | 1.09Å | 1.07Å | |
| C4B | C5B | sing | 1.55Å | 1.50Å | |
| C4B | H4A | sing | 1.09Å | 1.08Å | |
| C4B | H4B | sing | 1.09Å | 1.08Å | |
| C5B | H5A | sing | 1.09Å | 1.07Å | |
| C5B | H5B | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 120.0° |
| C2 | C1 | C7 | 120.4° | 120.0° |
| C1 | C2 | CL2 | 128.0° | 119.7° |
| C1 | C2 | C3 | 120.1° | 120.5° |
| C6 | C1 | C7 | 120.1° | 120.0° |
| C1 | C6 | C5 | 118.0° | 119.6° |
| C1 | C6 | HC6 | 121.1° | 120.2° |
| C1 | C7 | N1 | 122.0° | 120.0° |
| C1 | C7 | N2 | 115.4° | 120.0° |
| CL2 | C2 | C3 | 111.9° | 119.7° |
| C2 | C3 | C4 | 118.6° | 120.1° |
| C2 | C3 | HC3 | 121.1° | 119.9° |
| C4 | C3 | HC3 | 120.3° | 119.9° |
| C3 | C4 | C5 | 121.2° | 119.6° |
| C3 | C4 | N3 | 129.6° | 133.0° |
| C5 | C4 | N3 | 109.1° | 107.4° |
| C4 | C5 | C6 | 122.7° | 120.1° |
| C4 | C5 | CN4 | 107.1° | 106.2° |
| C4 | N3 | C8 | 109.6° | 109.9° |
| C4 | N3 | HN3 | 125.2° | 125.1° |
| C6 | C5 | CN4 | 130.2° | 133.7° |
| C5 | C6 | HC6 | 120.9° | 120.2° |
| C5 | CN4 | C8 | 106.1° | 106.9° |
| C5 | CN4 | HCN4 | 126.4° | 126.5° |
| N1 | C7 | N2 | 122.6° | 120.0° |
| C7 | N1 | HH11 | 118.4° | 120.0° |
| C7 | N1 | HH12 | 125.3° | 120.0° |
| C7 | N2 | HH21 | 119.7° | 120.0° |
| C7 | N2 | HH22 | 122.9° | 120.0° |
| HH11 | N1 | HH12 | 116.0° | 120.1° |
| HH21 | N2 | HH22 | 117.4° | 120.0° |
| C8 | N3 | HN3 | 125.2° | 125.1° |
| N3 | C8 | CN4 | 108.0° | 109.6° |
| N3 | C8 | C1' | 126.1° | 125.2° |
| C8 | CN4 | HCN4 | 127.5° | 126.6° |
| CN4 | C8 | C1' | 125.9° | 125.2° |
| C8 | C1' | C2' | 120.5° | 120.1° |
| C8 | C1' | C6' | 120.6° | 120.1° |
| C2' | C1' | C6' | 118.9° | 119.7° |
| C1' | C2' | C3' | 120.0° | 120.0° |
| C1' | C2' | HC2' | 120.4° | 120.0° |
| C1' | C6' | C5' | 120.1° | 119.7° |
| C1' | C6' | O6' | 120.9° | 120.1° |
| C3' | C2' | HC2' | 119.5° | 120.0° |
| C2' | C3' | C4' | 120.7° | 120.3° |
| C2' | C3' | HC3' | 119.5° | 119.9° |
| C4' | C3' | HC3' | 119.8° | 119.8° |
| C3' | C4' | C5' | 120.5° | 120.3° |
| C3' | C4' | HC4' | 118.6° | 119.8° |
| C5' | C4' | HC4' | 120.9° | 119.9° |
| C4' | C5' | O5' | 122.3° | 120.0° |
| C4' | C5' | C6' | 119.8° | 120.0° |
| O5' | C5' | C6' | 117.9° | 120.0° |
| C5' | O5' | C2B | 124.4° | 106.8° |
| C5' | C6' | O6' | 119.0° | 120.2° |
| O5' | C2B | C1B | 103.5° | 110.0° |
| O5' | C2B | C3B | 110.9° | 110.1° |
| O5' | C2B | H2A | 111.3° | 109.9° |
| C2B | C1B | C5B | 106.9° | 106.6° |
| C2B | C1B | H1A | 111.7° | 110.0° |
| C2B | C1B | H1B | 109.7° | 110.0° |
| C1B | C2B | C3B | 107.8° | 106.6° |
| C1B | C2B | H2A | 110.6° | 110.1° |
| C5B | C1B | H1A | 109.6° | 110.0° |
| C5B | C1B | H1B | 110.2° | 110.1° |
| C1B | C5B | C4B | 108.6° | 104.2° |
| C1B | C5B | H5A | 108.4° | 110.5° |
| C1B | C5B | H5B | 111.1° | 110.5° |
| H1A | C1B | H1B | 108.8° | 110.0° |
| C3B | C2B | H2A | 112.4° | 110.1° |
| C2B | C3B | C4B | 107.3° | 104.2° |
| C2B | C3B | H3A | 109.5° | 110.5° |
| C2B | C3B | H3B | 113.6° | 110.5° |
| C4B | C3B | H3A | 106.8° | 110.5° |
| C4B | C3B | H3B | 111.7° | 110.5° |
| C3B | C4B | C5B | 106.7° | 102.7° |
| C3B | C4B | H4A | 111.2° | 110.7° |
| C3B | C4B | H4B | 111.3° | 110.8° |
| H3A | C3B | H3B | 107.8° | 110.5° |
| C5B | C4B | H4A | 110.4° | 110.7° |
| C5B | C4B | H4B | 108.5° | 110.8° |
| C4B | C5B | H5A | 108.1° | 110.5° |
| C4B | C5B | H5B | 111.7° | 110.5° |
| H4A | C4B | H4B | 108.7° | 110.8° |
| H5A | C5B | H5B | 108.9° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.1° | 179.8° |
| C1 | C2 | CL2 | C3 | 177.7° | 179.5° |
| C1 | C2 | C3 | C4 | 1.0° | 0.6° |
| C1 | C2 | C3 | HC3 | 179.5° | 179.8° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | HC6 | 179.9° | 179.8° |
| C2 | C1 | C7 | N1 | 144.9° | 56.1° |
| C2 | C1 | C7 | N2 | 35.4° | 123.9° |
| C6 | C1 | C2 | CL2 | 177.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C1 | C6 | C5 | HC6 | 179.9° | 180.0° |
| C1 | C6 | C5 | CN4 | 179.2° | 180.0° |
| C6 | C1 | C7 | N1 | 37.0° | 123.6° |
| C6 | C1 | C7 | N2 | 142.6° | 56.4° |
| C7 | C1 | C2 | CL2 | 4.2° | 0.3° |
| C7 | C1 | C2 | C3 | 178.3° | 179.7° |
| C7 | C1 | C6 | C5 | 178.1° | 180.0° |
| C7 | C1 | C6 | HC6 | 2.0° | 0.0° |
| C1 | C7 | N1 | N2 | 179.6° | 180.0° |
| C1 | C7 | N1 | HH11 | 6.2° | 4.8° |
| C1 | C7 | N1 | HH12 | 179.4° | 175.2° |
| C1 | C7 | N2 | HH21 | 4.1° | 180.0° |
| C1 | C7 | N2 | HH22 | 179.8° | 0.3° |
| CL2 | C2 | C3 | C4 | 176.9° | 180.0° |
| CL2 | C2 | C3 | HC3 | 1.6° | 0.3° |
| C2 | C3 | C4 | HC3 | 178.5° | 179.6° |
| C2 | C3 | C4 | C5 | 2.4° | 0.4° |
| C2 | C3 | C4 | N3 | 178.7° | 179.8° |
| C3 | C4 | C5 | N3 | 176.9° | 179.9° |
| C3 | C4 | C5 | C6 | 2.7° | 0.1° |
| C3 | C4 | C5 | CN4 | 179.1° | 179.9° |
| C3 | C4 | N3 | C8 | 178.6° | 179.9° |
| C3 | C4 | N3 | HN3 | 3.4° | 0.1° |
| HC3 | C3 | C4 | C5 | 179.1° | 180.0° |
| HC3 | C3 | C4 | N3 | 2.8° | 0.1° |
| C4 | C5 | C6 | CN4 | 177.8° | 180.0° |
| C4 | C5 | C6 | HC6 | 178.5° | 180.0° |
| C5 | C4 | N3 | C8 | 2.0° | 0.0° |
| C5 | C4 | N3 | HN3 | 180.0° | 180.0° |
| C4 | C5 | CN4 | C8 | 1.4° | 0.0° |
| C4 | C5 | CN4 | HCN4 | 179.2° | 180.0° |
| N3 | C4 | C5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C5 | CN4 | 2.1° | 0.0° |
| C4 | N3 | C8 | HN3 | 178.0° | 180.0° |
| C4 | N3 | C8 | CN4 | 1.1° | 0.1° |
| C4 | N3 | C8 | C1' | 177.9° | 180.0° |
| C6 | C5 | CN4 | C8 | 179.5° | 180.0° |
| C6 | C5 | CN4 | HCN4 | 1.2° | 0.0° |
| CN4 | C5 | C6 | HC6 | 0.7° | 0.0° |
| C5 | CN4 | C8 | N3 | 0.3° | 0.0° |
| C5 | CN4 | C8 | HCN4 | 179.3° | 180.0° |
| C5 | CN4 | C8 | C1' | 179.2° | 179.9° |
| C7 | N1 | HH11 | HH12 | 174.9° | 180.0° |
| N1 | C7 | N2 | HH21 | 175.5° | 0.0° |
| N1 | C7 | N2 | HH22 | 0.6° | 179.7° |
| N2 | C7 | N1 | HH11 | 173.4° | 175.2° |
| N2 | C7 | N1 | HH12 | 1.0° | 4.8° |
| C7 | N2 | HH21 | HH22 | 176.3° | 179.7° |
| N3 | C8 | CN4 | C1' | 179.0° | 179.9° |
| N3 | C8 | CN4 | HCN4 | 179.6° | 180.0° |
| N3 | C8 | C1' | C2' | 169.0° | 140.0° |
| N3 | C8 | C1' | C6' | 11.4° | 40.4° |
| HN3 | N3 | C8 | CN4 | 179.0° | 180.0° |
| HN3 | N3 | C8 | C1' | 0.1° | 0.1° |
| CN4 | C8 | C1' | C2' | 9.8° | 39.9° |
| CN4 | C8 | C1' | C6' | 169.8° | 139.7° |
| HCN4 | CN4 | C8 | C1' | 1.4° | 0.1° |
| C8 | C1' | C2' | C6' | 179.6° | 179.6° |
| C8 | C1' | C2' | C3' | 179.6° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.5° | 0.1° |
| C8 | C1' | C6' | C5' | 179.4° | 179.8° |
| C8 | C1' | C6' | O6' | 1.0° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.9° | 179.9° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C1' | C2' | C3' | HC3' | 180.0° | 179.9° |
| C2' | C1' | C6' | C5' | 0.2° | 0.6° |
| C2' | C1' | C6' | O6' | 179.4° | 179.9° |
| C6' | C1' | C2' | C3' | 0.0° | 0.3° |
| C6' | C1' | C2' | HC2' | 179.9° | 179.8° |
| C1' | C6' | C5' | C4' | 0.3° | 0.5° |
| C1' | C6' | C5' | O5' | 178.5° | 179.7° |
| C1' | C6' | C5' | O6' | 179.6° | 179.5° |
| C2' | C3' | C4' | HC3' | 179.9° | 179.9° |
| C2' | C3' | C4' | C5' | 0.1° | 0.1° |
| C2' | C3' | C4' | HC4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | C4' | 179.9° | 179.9° |
| HC2' | C2' | C3' | HC3' | 0.1° | 0.0° |
| C3' | C4' | C5' | HC4' | 179.8° | 179.9° |
| C3' | C4' | C5' | O5' | 178.6° | 180.0° |
| C3' | C4' | C5' | C6' | 0.1° | 0.2° |
| HC3' | C3' | C4' | C5' | 180.0° | 180.0° |
| HC3' | C3' | C4' | HC4' | 0.3° | 0.1° |
| C4' | C5' | O5' | C6' | 178.8° | 179.8° |
| C4' | C5' | O5' | C2B | 10.1° | 5.7° |
| C4' | C5' | C6' | O6' | 179.3° | 180.0° |
| HC4' | C4' | C5' | O5' | 1.6° | 0.1° |
| HC4' | C4' | C5' | C6' | 179.6° | 179.7° |
| O5' | C5' | C6' | O6' | 1.9° | 0.2° |
| C5' | O5' | C2B | C1B | 154.7° | 157.6° |
| C5' | O5' | C2B | C3B | 90.0° | 85.2° |
| C5' | O5' | C2B | H2A | 35.9° | 36.2° |
| C6' | C5' | O5' | C2B | 168.6° | 174.1° |
| O5' | C2B | C1B | C3B | 117.5° | 119.3° |
| O5' | C2B | C1B | H2A | 119.3° | 121.3° |
| O5' | C2B | C1B | C5B | 124.5° | 119.3° |
| O5' | C2B | C1B | H1A | 4.7° | 121.4° |
| O5' | C2B | C1B | H1B | 116.0° | 0.0° |
| O5' | C2B | C3B | H2A | 125.2° | 121.3° |
| O5' | C2B | C3B | C4B | 109.0° | 142.9° |
| O5' | C2B | C3B | H3A | 135.4° | 24.2° |
| O5' | C2B | C3B | H3B | 14.8° | 98.4° |
| C2B | C1B | C5B | H1A | 121.2° | 119.3° |
| C2B | C1B | C5B | H1B | 119.1° | 119.3° |
| C2B | C1B | H1A | H1B | 121.2° | 121.4° |
| C1B | C2B | C3B | H2A | 122.1° | 119.4° |
| C1B | C2B | C3B | C4B | 3.6° | 23.6° |
| C1B | C2B | C3B | H3A | 111.9° | 95.1° |
| C1B | C2B | C3B | H3B | 127.5° | 142.3° |
| C2B | C1B | C5B | C4B | 15.1° | 23.6° |
| C2B | C1B | C5B | H5A | 132.4° | 142.3° |
| C2B | C1B | C5B | H5B | 108.0° | 95.1° |
| C5B | C1B | H1A | H1B | 120.6° | 121.4° |
| C5B | C1B | C2B | C3B | 6.9° | 0.0° |
| C5B | C1B | C2B | H2A | 116.2° | 119.4° |
| C1B | C5B | C4B | C3B | 17.4° | 37.9° |
| C1B | C5B | C4B | H5A | 117.4° | 118.7° |
| C1B | C5B | C4B | H5B | 122.8° | 118.7° |
| C1B | C5B | C4B | H4A | 103.5° | 80.4° |
| C1B | C5B | C4B | H4B | 137.4° | 156.2° |
| C1B | C5B | H5A | H5B | 121.0° | 122.6° |
| H1A | C1B | C2B | C3B | 112.9° | 119.3° |
| H1A | C1B | C2B | H2A | 124.0° | 0.1° |
| H1A | C1B | C5B | C4B | 106.0° | 95.7° |
| H1A | C1B | C5B | H5A | 11.2° | 23.0° |
| H1A | C1B | C5B | H5B | 130.8° | 145.6° |
| H1B | C1B | C2B | C3B | 126.4° | 119.3° |
| H1B | C1B | C2B | H2A | 3.2° | 121.3° |
| H1B | C1B | C5B | C4B | 134.2° | 142.9° |
| H1B | C1B | C5B | H5A | 108.5° | 98.4° |
| H1B | C1B | C5B | H5B | 11.1° | 24.2° |
| C2B | C3B | C4B | H3A | 117.3° | 118.7° |
| C2B | C3B | C4B | H3B | 125.0° | 118.7° |
| C2B | C3B | H3A | H3B | 124.0° | 122.6° |
| C2B | C3B | C4B | C5B | 12.8° | 37.9° |
| C2B | C3B | C4B | H4A | 107.6° | 80.4° |
| C2B | C3B | C4B | H4B | 131.0° | 156.2° |
| H2A | C2B | C3B | C4B | 125.7° | 95.7° |
| H2A | C2B | C3B | H3A | 10.2° | 145.6° |
| H2A | C2B | C3B | H3B | 110.4° | 22.9° |
| C4B | C3B | H3A | H3B | 120.1° | 122.6° |
| C3B | C4B | C5B | H4A | 120.9° | 118.3° |
| C3B | C4B | C5B | H4B | 120.0° | 118.3° |
| C3B | C4B | H4A | H4B | 122.9° | 123.4° |
| C3B | C4B | C5B | H5A | 134.8° | 156.6° |
| C3B | C4B | C5B | H5B | 105.4° | 80.8° |
| H3A | C3B | C4B | C5B | 104.5° | 80.7° |
| H3A | C3B | C4B | H4A | 135.1° | 161.0° |
| H3A | C3B | C4B | H4B | 13.7° | 37.6° |
| H3B | C3B | C4B | C5B | 137.8° | 156.6° |
| H3B | C3B | C4B | H4A | 17.4° | 38.3° |
| H3B | C3B | C4B | H4B | 104.0° | 85.1° |
| C5B | C4B | H4A | H4B | 118.9° | 123.3° |
| C4B | C5B | H5A | H5B | 121.5° | 122.6° |
| H4A | C4B | C5B | H5A | 13.9° | 38.4° |
| H4A | C4B | C5B | H5B | 133.7° | 161.0° |
| H4B | C4B | C5B | H5A | 105.2° | 85.0° |
| H4B | C4B | C5B | H5B | 14.6° | 37.6° |
