972
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 | 1.41Å | 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 | 1.39Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.29Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.33Å | 1.32Å | |
| C7 | N2 | doub | 1.33Å | 1.32Å | |
| N1 | HH11 | sing | 0.97Å | 1.01Å | |
| N1 | HH12 | sing | 0.97Å | 1.00Å | |
| N2 | HH21 | sing | 0.97Å | 1.01Å | |
| N2 | HH22 | sing | 0.97Å | 0.99Å | |
| N3 | C8 | sing | 1.37Å | 1.30Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.99Å | |
| N4 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.41Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.42Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
| C3' | HC3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.39Å | 1.41Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.41Å | Aromatic |
| C5' | O5' | sing | 1.36Å | 1.39Å | |
| C6' | O6' | sing | 1.36Å | 1.40Å | |
| O5' | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C20 | sing | 1.53Å | 1.58Å | |
| C10 | H10A | sing | 1.09Å | 1.08Å | |
| C10 | H10B | sing | 1.09Å | 1.08Å | |
| C20 | C30 | sing | 1.53Å | 1.56Å | |
| C20 | C40 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C30 | H30A | sing | 1.09Å | 1.08Å | |
| C30 | H30B | sing | 1.09Å | 1.08Å | |
| C30 | H30C | sing | 1.09Å | 1.08Å | |
| C40 | H40A | sing | 1.09Å | 1.08Å | |
| C40 | H40B | sing | 1.09Å | 1.08Å | |
| C40 | H40C | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.2° |
| C2 | C1 | C7 | 121.9° | 119.9° |
| C1 | C2 | CL2 | 122.9° | 119.9° |
| C1 | C2 | C3 | 118.7° | 120.3° |
| C6 | C1 | C7 | 118.5° | 119.9° |
| C1 | C6 | C5 | 119.3° | 119.7° |
| C1 | C6 | HC6 | 120.8° | 120.2° |
| C1 | C7 | N1 | 120.4° | 120.0° |
| C1 | C7 | N2 | 118.2° | 119.9° |
| CL2 | C2 | C3 | 118.4° | 119.8° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C2 | C3 | HC3 | 121.6° | 120.0° |
| C4 | C3 | HC3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 122.8° | 120.2° |
| C3 | C4 | N3 | 132.2° | 133.6° |
| C5 | C4 | N3 | 105.0° | 106.2° |
| C4 | C5 | C6 | 120.6° | 119.6° |
| C4 | C5 | N4 | 113.0° | 107.2° |
| C4 | N3 | C8 | 107.9° | 107.3° |
| C4 | N3 | HN3 | 130.0° | 126.4° |
| C6 | C5 | N4 | 126.3° | 133.2° |
| C5 | C6 | HC6 | 119.9° | 120.2° |
| C5 | N4 | C8 | 101.1° | 109.6° |
| N1 | C7 | N2 | 121.4° | 120.0° |
| C7 | N1 | HH11 | 118.1° | 120.0° |
| C7 | N1 | HH12 | 126.3° | 120.0° |
| C7 | N2 | HH21 | 120.0° | 119.9° |
| C7 | N2 | HH22 | 123.4° | 120.0° |
| HH11 | N1 | HH12 | 115.4° | 120.0° |
| HH21 | N2 | HH22 | 116.5° | 120.0° |
| C8 | N3 | HN3 | 122.1° | 126.3° |
| N3 | C8 | N4 | 113.0° | 109.8° |
| N3 | C8 | C1' | 122.0° | 125.2° |
| N4 | C8 | C1' | 124.9° | 125.1° |
| C8 | C1' | C2' | 120.5° | 120.1° |
| C8 | C1' | C6' | 120.4° | 120.2° |
| C2' | C1' | C6' | 119.0° | 119.7° |
| C1' | C2' | C3' | 120.9° | 120.0° |
| C1' | C2' | HC2' | 120.2° | 119.9° |
| C1' | C6' | C5' | 119.5° | 119.7° |
| C1' | C6' | O6' | 120.7° | 120.1° |
| C3' | C2' | HC2' | 118.9° | 120.1° |
| C2' | C3' | C4' | 120.1° | 120.3° |
| C2' | C3' | HC3' | 120.3° | 119.9° |
| C4' | C3' | HC3' | 119.6° | 119.9° |
| C3' | C4' | C5' | 120.7° | 120.3° |
| C3' | C4' | HC4' | 118.1° | 119.8° |
| C5' | C4' | HC4' | 121.2° | 119.9° |
| C4' | C5' | C6' | 119.7° | 119.9° |
| C4' | C5' | O5' | 121.3° | 120.0° |
| C6' | C5' | O5' | 119.0° | 120.0° |
| C5' | C6' | O6' | 119.8° | 120.1° |
| C5' | O5' | C10 | 122.6° | 106.8° |
| O5' | C10 | C20 | 112.8° | 109.5° |
| O5' | C10 | H10A | 108.7° | 109.5° |
| O5' | C10 | H10B | 109.4° | 109.5° |
| C20 | C10 | H10A | 107.9° | 109.4° |
| C20 | C10 | H10B | 109.8° | 109.5° |
| C10 | C20 | C30 | 110.4° | 109.5° |
| C10 | C20 | C40 | 112.1° | 109.5° |
| C10 | C20 | H20 | 109.6° | 109.5° |
| H10A | C10 | H10B | 108.2° | 109.5° |
| C30 | C20 | C40 | 106.7° | 109.4° |
| C30 | C20 | H20 | 108.1° | 109.5° |
| C20 | C30 | H30A | 110.5° | 109.5° |
| C20 | C30 | H30B | 110.8° | 109.4° |
| C20 | C30 | H30C | 110.3° | 109.5° |
| C40 | C20 | H20 | 109.9° | 109.4° |
| C20 | C40 | H40A | 109.9° | 109.5° |
| C20 | C40 | H40B | 109.6° | 109.5° |
| C20 | C40 | H40C | 110.2° | 109.5° |
| H30A | C30 | H30B | 108.3° | 109.5° |
| H30A | C30 | H30C | 108.4° | 109.5° |
| H30B | C30 | H30C | 108.4° | 109.5° |
| H40A | C40 | H40B | 109.2° | 109.4° |
| H40A | C40 | H40C | 109.4° | 109.5° |
| H40B | C40 | H40C | 108.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.5° | 179.9° |
| C1 | C2 | CL2 | C3 | 177.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | HC3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | HC6 | 180.0° | 180.0° |
| C2 | C1 | C7 | N1 | 150.8° | 56.3° |
| C2 | C1 | C7 | N2 | 30.4° | 123.7° |
| C6 | C1 | C2 | CL2 | 177.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | HC6 | 179.8° | 180.0° |
| C1 | C6 | C5 | N4 | 179.8° | 179.7° |
| C6 | C1 | C7 | N1 | 29.7° | 123.6° |
| C6 | C1 | C7 | N2 | 149.1° | 56.4° |
| C7 | C1 | C2 | CL2 | 3.2° | 0.1° |
| C7 | C1 | C2 | C3 | 179.1° | 180.0° |
| C7 | C1 | C6 | C5 | 179.3° | 180.0° |
| C7 | C1 | C6 | HC6 | 0.5° | 0.0° |
| C1 | C7 | N1 | N2 | 178.8° | 180.0° |
| C1 | C7 | N1 | HH11 | 3.2° | 0.0° |
| C1 | C7 | N1 | HH12 | 179.9° | 180.0° |
| C1 | C7 | N2 | HH21 | 3.2° | 174.8° |
| C1 | C7 | N2 | HH22 | 179.1° | 5.1° |
| CL2 | C2 | C3 | C4 | 177.5° | 180.0° |
| CL2 | C2 | C3 | HC3 | 2.8° | 0.1° |
| C2 | C3 | C4 | HC3 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N3 | 179.8° | 180.0° |
| C3 | C4 | C5 | N3 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | N4 | 179.9° | 179.8° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.3° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.7° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.0° | 0.0° |
| C4 | C5 | C6 | N4 | 179.7° | 179.8° |
| C4 | C5 | C6 | HC6 | 179.7° | 180.0° |
| C5 | C4 | N3 | C8 | 0.1° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.5° | 179.9° |
| C4 | C5 | N4 | C8 | 0.1° | 0.3° |
| N3 | C4 | C5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C5 | N4 | 0.1° | 0.2° |
| C4 | N3 | C8 | HN3 | 179.6° | 180.0° |
| C4 | N3 | C8 | N4 | 0.0° | 0.2° |
| C4 | N3 | C8 | C1' | 177.4° | 180.0° |
| C6 | C5 | N4 | C8 | 179.6° | 179.9° |
| N4 | C5 | C6 | HC6 | 0.0° | 0.2° |
| C5 | N4 | C8 | N3 | 0.1° | 0.4° |
| C5 | N4 | C8 | C1' | 177.4° | 179.9° |
| C7 | N1 | HH11 | HH12 | 177.0° | 180.0° |
| N1 | C7 | N2 | HH21 | 175.6° | 5.2° |
| N1 | C7 | N2 | HH22 | 0.3° | 174.8° |
| N2 | C7 | N1 | HH11 | 175.6° | 180.0° |
| N2 | C7 | N1 | HH12 | 1.1° | 0.0° |
| C7 | N2 | HH21 | HH22 | 176.2° | 180.0° |
| N3 | C8 | N4 | C1' | 177.3° | 179.7° |
| N3 | C8 | C1' | C2' | 171.9° | 40.0° |
| N3 | C8 | C1' | C6' | 7.7° | 139.7° |
| HN3 | N3 | C8 | N4 | 179.6° | 179.7° |
| HN3 | N3 | C8 | C1' | 3.0° | 0.0° |
| N4 | C8 | C1' | C2' | 5.2° | 140.3° |
| N4 | C8 | C1' | C6' | 175.3° | 40.0° |
| C8 | C1' | C2' | C6' | 179.5° | 179.7° |
| C8 | C1' | C2' | C3' | 179.8° | 179.9° |
| C8 | C1' | C2' | HC2' | 0.5° | 0.0° |
| C8 | C1' | C6' | C5' | 179.9° | 179.7° |
| C8 | C1' | C6' | O6' | 0.2° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.7° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.1° |
| C1' | C2' | C3' | HC3' | 179.9° | 179.9° |
| C2' | C1' | C6' | C5' | 0.3° | 0.6° |
| C2' | C1' | C6' | O6' | 179.7° | 180.0° |
| C6' | C1' | C2' | C3' | 0.3° | 0.3° |
| C6' | C1' | C2' | HC2' | 180.0° | 179.7° |
| C1' | C6' | C5' | C4' | 0.2° | 0.6° |
| C1' | C6' | C5' | O6' | 180.0° | 179.4° |
| C1' | C6' | C5' | O5' | 179.8° | 179.7° |
| C2' | C3' | C4' | HC3' | 179.9° | 179.9° |
| C2' | C3' | C4' | C5' | 0.0° | 0.1° |
| C2' | C3' | C4' | HC4' | 179.9° | 179.9° |
| HC2' | C2' | C3' | C4' | 179.8° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.2° | 0.1° |
| C3' | C4' | C5' | HC4' | 179.9° | 180.0° |
| C3' | C4' | C5' | C6' | 0.0° | 0.3° |
| C3' | C4' | C5' | O5' | 180.0° | 180.0° |
| HC3' | C3' | C4' | C5' | 180.0° | 179.9° |
| HC3' | C3' | C4' | HC4' | 0.1° | 0.0° |
| C4' | C5' | C6' | O5' | 180.0° | 179.7° |
| C4' | C5' | C6' | O6' | 179.8° | 180.0° |
| C4' | C5' | O5' | C10 | 10.1° | 0.0° |
| HC4' | C4' | C5' | C6' | 179.8° | 179.8° |
| HC4' | C4' | C5' | O5' | 0.2° | 0.0° |
| C6' | C5' | O5' | C10 | 169.9° | 179.7° |
| O5' | C5' | C6' | O6' | 0.2° | 0.3° |
| C5' | O5' | C10 | C20 | 163.1° | 180.0° |
| C5' | O5' | C10 | H10A | 77.4° | 60.0° |
| C5' | O5' | C10 | H10B | 40.5° | 60.0° |
| O5' | C10 | C20 | H10A | 120.0° | 120.0° |
| O5' | C10 | C20 | H10B | 122.3° | 120.0° |
| O5' | C10 | H10A | H10B | 118.7° | 120.0° |
| O5' | C10 | C20 | C30 | 134.6° | 65.0° |
| O5' | C10 | C20 | C40 | 15.8° | 175.0° |
| O5' | C10 | C20 | H20 | 106.5° | 55.0° |
| C20 | C10 | H10A | H10B | 118.7° | 120.0° |
| C10 | C20 | C30 | C40 | 122.0° | 120.0° |
| C10 | C20 | C30 | H20 | 119.8° | 120.1° |
| C10 | C20 | C40 | H20 | 122.1° | 120.1° |
| C10 | C20 | C30 | H30A | 168.3° | 180.0° |
| C10 | C20 | C30 | H30B | 48.3° | 60.0° |
| C10 | C20 | C30 | H30C | 71.8° | 60.0° |
| C10 | C20 | C40 | H40A | 67.4° | 60.0° |
| C10 | C20 | C40 | H40B | 172.6° | 60.0° |
| C10 | C20 | C40 | H40C | 53.2° | 180.0° |
| H10A | C10 | C20 | C30 | 105.4° | 175.0° |
| H10A | C10 | C20 | C40 | 135.8° | 55.0° |
| H10A | C10 | C20 | H20 | 13.5° | 65.0° |
| H10B | C10 | C20 | C30 | 12.3° | 55.0° |
| H10B | C10 | C20 | C40 | 106.5° | 65.0° |
| H10B | C10 | C20 | H20 | 131.2° | 175.0° |
| C30 | C20 | C40 | H20 | 116.9° | 120.0° |
| C20 | C30 | H30A | H30B | 121.6° | 120.0° |
| C20 | C30 | H30A | H30C | 121.1° | 120.0° |
| C20 | C30 | H30B | H30C | 121.2° | 120.0° |
| C30 | C20 | C40 | H40A | 171.6° | 60.0° |
| C30 | C20 | C40 | H40B | 51.7° | 180.0° |
| C30 | C20 | C40 | H40C | 67.7° | 60.0° |
| C40 | C20 | C30 | H30A | 69.7° | 60.0° |
| C40 | C20 | C30 | H30B | 170.3° | 180.0° |
| C40 | C20 | C30 | H30C | 50.2° | 60.0° |
| C20 | C40 | H40A | H40B | 120.2° | 120.0° |
| C20 | C40 | H40A | H40C | 121.2° | 120.0° |
| C20 | C40 | H40B | H40C | 120.4° | 120.0° |
| H20 | C20 | C30 | H30A | 48.4° | 59.9° |
| H20 | C20 | C30 | H30B | 71.6° | 60.0° |
| H20 | C20 | C30 | H30C | 168.4° | 179.9° |
| H20 | C20 | C40 | H40A | 54.7° | 180.0° |
| H20 | C20 | C40 | H40B | 65.3° | 60.0° |
| H20 | C20 | C40 | H40C | 175.3° | 59.9° |
| H30A | C30 | H30B | H30C | 117.4° | 120.0° |
| H40A | C40 | H40B | H40C | 119.2° | 120.0° |
