762
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 | 1.39Å | 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 | 1.30Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.33Å | 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 | 1.01Å | |
| N2 | HH22 | sing | 0.97Å | 0.99Å | |
| N3 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.99Å | |
| N4 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.39Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | 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' | C6' | doub | 1.40Å | 1.41Å | Aromatic |
| C5' | C1B | sing | 1.48Å | 1.40Å | Aromatic |
| C6' | O6' | sing | 1.36Å | 1.39Å | |
| C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.39Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.40Å | 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 | 1.38Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.08Å | |
| C5B | C6B | doub | 1.38Å | 1.40Å | 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 | 119.5° | 120.2° |
| C2 | C1 | C7 | 121.3° | 119.9° |
| C1 | C2 | CL2 | 122.6° | 119.9° |
| C1 | C2 | C3 | 119.6° | 120.3° |
| C6 | C1 | C7 | 119.1° | 119.9° |
| C1 | C6 | C5 | 119.5° | 119.7° |
| C1 | C6 | HC6 | 120.3° | 120.2° |
| C1 | C7 | N1 | 122.5° | 120.0° |
| C1 | C7 | N2 | 116.1° | 120.0° |
| CL2 | C2 | C3 | 117.7° | 119.8° |
| C2 | C3 | C4 | 118.3° | 120.0° |
| C2 | C3 | HC3 | 121.5° | 120.0° |
| C4 | C3 | HC3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.2° |
| C3 | C4 | N3 | 133.1° | 133.7° |
| C5 | C4 | N3 | 104.7° | 106.2° |
| C4 | C5 | C6 | 120.8° | 119.6° |
| C4 | C5 | N4 | 113.1° | 107.2° |
| C4 | N3 | C8 | 108.3° | 107.3° |
| C4 | N3 | HN3 | 130.1° | 126.3° |
| C6 | C5 | N4 | 126.1° | 133.2° |
| C5 | C6 | HC6 | 120.2° | 120.2° |
| C5 | N4 | C8 | 101.1° | 109.6° |
| N1 | C7 | N2 | 121.4° | 120.0° |
| C7 | N1 | HH11 | 119.6° | 120.0° |
| C7 | N1 | HH12 | 123.9° | 120.0° |
| C7 | N2 | HH21 | 118.3° | 120.0° |
| C7 | N2 | HH22 | 125.8° | 120.0° |
| HH11 | N1 | HH12 | 116.5° | 119.9° |
| HH21 | N2 | HH22 | 115.9° | 120.0° |
| C8 | N3 | HN3 | 121.7° | 126.4° |
| N3 | C8 | N4 | 112.9° | 109.8° |
| N3 | C8 | C1' | 122.7° | 125.1° |
| N4 | C8 | C1' | 124.2° | 125.1° |
| C8 | C1' | C2' | 120.2° | 120.1° |
| C8 | C1' | C6' | 120.4° | 120.1° |
| C2' | C1' | C6' | 119.4° | 119.8° |
| C1' | C2' | C3' | 120.2° | 120.1° |
| C1' | C2' | HC2' | 120.5° | 119.9° |
| C1' | C6' | C5' | 120.0° | 119.6° |
| C1' | C6' | O6' | 119.8° | 120.2° |
| C3' | C2' | HC2' | 119.3° | 119.9° |
| C2' | C3' | C4' | 120.4° | 120.4° |
| C2' | C3' | HC3' | 120.3° | 119.7° |
| C4' | C3' | HC3' | 119.3° | 119.8° |
| C3' | C4' | C5' | 120.5° | 120.2° |
| C3' | C4' | HC4' | 119.1° | 119.9° |
| C5' | C4' | HC4' | 120.4° | 119.9° |
| C4' | C5' | C6' | 119.4° | 119.9° |
| C4' | C5' | C1B | 119.2° | 120.0° |
| C6' | C5' | C1B | 121.4° | 120.1° |
| C5' | C6' | O6' | 120.2° | 120.2° |
| C5' | C1B | C2B | 120.1° | 120.1° |
| C5' | C1B | C6B | 121.1° | 120.1° |
| C2B | C1B | C6B | 118.7° | 119.8° |
| C1B | C2B | C3B | 120.4° | 119.9° |
| C1B | C2B | H2B | 120.1° | 120.1° |
| C1B | C6B | C5B | 120.4° | 119.9° |
| C1B | C6B | H6B | 120.1° | 120.1° |
| C3B | C2B | H2B | 119.4° | 120.0° |
| C2B | C3B | C4B | 120.1° | 120.1° |
| C2B | C3B | H3B | 120.2° | 119.9° |
| C4B | C3B | H3B | 119.7° | 120.0° |
| C3B | C4B | C5B | 119.7° | 120.3° |
| C3B | C4B | H4B | 120.1° | 119.8° |
| C5B | C4B | H4B | 120.2° | 119.9° |
| C4B | C5B | C6B | 120.7° | 120.1° |
| C4B | C5B | H5B | 119.5° | 120.0° |
| C6B | C5B | H5B | 119.8° | 119.9° |
| C5B | C6B | H6B | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.8° | 179.7° |
| C1 | C2 | CL2 | C3 | 178.2° | 179.5° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C1 | C2 | C3 | HC3 | 179.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | HC6 | 179.5° | 179.8° |
| C2 | C1 | C7 | N1 | 157.7° | 56.1° |
| C2 | C1 | C7 | N2 | 23.7° | 123.9° |
| C6 | C1 | C2 | CL2 | 177.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.6° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | HC6 | 179.6° | 179.9° |
| C1 | C6 | C5 | N4 | 179.3° | 180.0° |
| C6 | C1 | C7 | N1 | 23.5° | 123.6° |
| C6 | C1 | C7 | N2 | 155.0° | 56.4° |
| C7 | C1 | C2 | CL2 | 3.4° | 0.2° |
| C7 | C1 | C2 | C3 | 178.5° | 179.7° |
| C7 | C1 | C6 | C5 | 178.7° | 180.0° |
| C7 | C1 | C6 | HC6 | 1.7° | 0.1° |
| C1 | C7 | N1 | N2 | 178.5° | 180.0° |
| C1 | C7 | N1 | HH11 | 2.4° | 174.7° |
| C1 | C7 | N1 | HH12 | 178.7° | 5.2° |
| C1 | C7 | N2 | HH21 | 0.8° | 0.0° |
| C1 | C7 | N2 | HH22 | 179.0° | 179.7° |
| CL2 | C2 | C3 | C4 | 178.0° | 179.9° |
| CL2 | C2 | C3 | HC3 | 2.0° | 0.3° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.0° | 0.4° |
| C2 | C3 | C4 | N3 | 179.2° | 179.8° |
| C3 | C4 | C5 | N3 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | N4 | 179.5° | 179.9° |
| C3 | C4 | N3 | C8 | 179.4° | 179.9° |
| C3 | C4 | N3 | HN3 | 0.2° | 0.1° |
| HC3 | C3 | C4 | C5 | 179.9° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.9° | 0.1° |
| C4 | C5 | C6 | N4 | 179.1° | 179.9° |
| C4 | C5 | C6 | HC6 | 179.8° | 180.0° |
| C5 | C4 | N3 | C8 | 0.1° | 0.1° |
| C5 | C4 | N3 | HN3 | 179.1° | 180.0° |
| C4 | C5 | N4 | C8 | 0.0° | 0.0° |
| N3 | C4 | C5 | C6 | 179.2° | 180.0° |
| N3 | C4 | C5 | N4 | 0.0° | 0.0° |
| C4 | N3 | C8 | HN3 | 179.3° | 180.0° |
| C4 | N3 | C8 | N4 | 0.1° | 0.0° |
| C4 | N3 | C8 | C1' | 174.9° | 180.0° |
| C6 | C5 | N4 | C8 | 179.2° | 179.9° |
| N4 | C5 | C6 | HC6 | 1.1° | 0.1° |
| C5 | N4 | C8 | N3 | 0.1° | 0.0° |
| C5 | N4 | C8 | C1' | 174.9° | 179.9° |
| C7 | N1 | HH11 | HH12 | 179.0° | 179.9° |
| N1 | C7 | N2 | HH21 | 177.8° | 179.9° |
| N1 | C7 | N2 | HH22 | 0.4° | 0.3° |
| N2 | C7 | N1 | HH11 | 176.1° | 5.3° |
| N2 | C7 | N1 | HH12 | 2.8° | 174.7° |
| C7 | N2 | HH21 | HH22 | 178.3° | 179.7° |
| N3 | C8 | N4 | C1' | 174.9° | 179.9° |
| N3 | C8 | C1' | C2' | 162.2° | 39.8° |
| N3 | C8 | C1' | C6' | 17.7° | 140.0° |
| HN3 | N3 | C8 | N4 | 179.2° | 180.0° |
| HN3 | N3 | C8 | C1' | 5.8° | 0.1° |
| N4 | C8 | C1' | C2' | 12.3° | 140.3° |
| N4 | C8 | C1' | C6' | 167.8° | 39.9° |
| C8 | C1' | C2' | C6' | 179.9° | 179.8° |
| C8 | C1' | C2' | C3' | 179.8° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.2° | 0.0° |
| C8 | C1' | C6' | C5' | 179.8° | 179.7° |
| C8 | C1' | C6' | O6' | 0.0° | 0.3° |
| C1' | C2' | C3' | HC2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.0° |
| C1' | C2' | C3' | HC3' | 179.7° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.5° |
| C2' | C1' | C6' | O6' | 179.9° | 179.9° |
| C6' | C1' | C2' | C3' | 0.1° | 0.2° |
| C6' | C1' | C2' | HC2' | 179.9° | 179.8° |
| C1' | C6' | C5' | C4' | 0.0° | 0.6° |
| C1' | C6' | C5' | O6' | 179.8° | 179.4° |
| C1' | C6' | C5' | C1B | 179.4° | 179.7° |
| C2' | C3' | C4' | HC3' | 179.8° | 180.0° |
| C2' | C3' | C4' | C5' | 0.0° | 0.1° |
| C2' | C3' | C4' | HC4' | 179.7° | 180.0° |
| HC2' | C2' | C3' | C4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.3° | 0.0° |
| C3' | C4' | C5' | HC4' | 179.6° | 179.9° |
| C3' | C4' | C5' | C6' | 0.0° | 0.3° |
| C3' | C4' | C5' | C1B | 179.4° | 180.0° |
| HC3' | C3' | C4' | C5' | 179.8° | 179.9° |
| HC3' | C3' | C4' | HC4' | 0.1° | 0.0° |
| C4' | C5' | C6' | C1B | 179.4° | 179.7° |
| C4' | C5' | C6' | O6' | 179.9° | 180.0° |
| C4' | C5' | C1B | C2B | 47.6° | 50.0° |
| C4' | C5' | C1B | C6B | 132.4° | 129.7° |
| HC4' | C4' | C5' | C6' | 179.6° | 179.7° |
| HC4' | C4' | C5' | C1B | 1.0° | 0.0° |
| C6' | C5' | C1B | C2B | 131.9° | 130.3° |
| C6' | C5' | C1B | C6B | 48.2° | 50.0° |
| C1B | C5' | C6' | O6' | 0.7° | 0.3° |
| C5' | C1B | C2B | C6B | 180.0° | 179.8° |
| C5' | C1B | C2B | C3B | 180.0° | 180.0° |
| C5' | C1B | C2B | H2B | 0.1° | 0.0° |
| C5' | C1B | C6B | C5B | 180.0° | 179.7° |
| C5' | C1B | C6B | H6B | 0.1° | 0.2° |
| C1B | C2B | C3B | H2B | 179.9° | 180.0° |
| C1B | C2B | C3B | C4B | 0.0° | 0.0° |
| C1B | C2B | C3B | H3B | 179.8° | 180.0° |
| C2B | C1B | C6B | C5B | 0.0° | 0.6° |
| C2B | C1B | C6B | H6B | 180.0° | 180.0° |
| C6B | C1B | C2B | C3B | 0.0° | 0.3° |
| C6B | C1B | C2B | H2B | 179.9° | 179.8° |
| C1B | C6B | C5B | C4B | 0.0° | 0.6° |
| C1B | C6B | C5B | H6B | 179.9° | 179.4° |
| C1B | C6B | C5B | H5B | 179.6° | 179.7° |
| C2B | C3B | C4B | H3B | 179.8° | 180.0° |
| C2B | C3B | C4B | C5B | 0.0° | 0.0° |
| C2B | C3B | C4B | H4B | 180.0° | 180.0° |
| H2B | C2B | C3B | C4B | 179.9° | 180.0° |
| H2B | C2B | C3B | H3B | 0.0° | 0.0° |
| C3B | C4B | C5B | H4B | 180.0° | 180.0° |
| C3B | C4B | C5B | C6B | 0.0° | 0.3° |
| C3B | C4B | C5B | H5B | 179.7° | 179.9° |
| H3B | C3B | C4B | C5B | 179.8° | 179.9° |
| H3B | C3B | C4B | H4B | 0.2° | 0.0° |
| C4B | C5B | C6B | H5B | 179.7° | 179.7° |
| C4B | C5B | C6B | H6B | 180.0° | 180.0° |
| H4B | C4B | C5B | C6B | 180.0° | 179.7° |
| H4B | C4B | C5B | H5B | 0.3° | 0.0° |
| H5B | C5B | C6B | H6B | 0.3° | 0.2° |
