678
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 | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.43Å | |
| 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 | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | 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 | 1.32Å | |
| N1 | HH11 | sing | 0.97Å | 1.00Å | |
| 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 | 1.33Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.97Å | |
| CN4 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| CN4 | HCN4 | sing | 1.08Å | 1.07Å | |
| C8 | C1' | sing | 1.48Å | 1.43Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.43Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.37Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.41Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | CV' | sing | 1.51Å | 1.57Å | |
| C3' | C4' | doub | 1.38Å | 1.38Å | Aromatic |
| CV' | CW' | sing | 1.51Å | 1.52Å | |
| CV' | H31B | sing | 1.09Å | 1.07Å | |
| CV' | H31A | sing | 1.09Å | 1.08Å | |
| CW' | OX' | doub | 1.22Å | 1.21Å | |
| CW' | OY' | sing | 1.22Å | 1.22Å | |
| C4' | C5' | sing | 1.38Å | 1.37Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.39Å | Aromatic |
| C5' | BR5' | sing | 1.89Å | 1.92Å | |
| C6' | O6' | sing | 1.36Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.1° | 120.1° |
| C2 | C1 | C7 | 121.4° | 120.0° |
| C1 | C2 | C3 | 122.9° | 120.7° |
| C1 | C2 | HC2 | 119.2° | 119.6° |
| C6 | C1 | C7 | 122.5° | 120.0° |
| C1 | C6 | C5 | 119.6° | 119.4° |
| C1 | C6 | HC6 | 120.6° | 120.3° |
| C1 | C7 | N1 | 121.4° | 120.0° |
| C1 | C7 | N2 | 121.1° | 120.0° |
| C3 | C2 | HC2 | 117.9° | 119.7° |
| C2 | C3 | C4 | 116.8° | 120.3° |
| C2 | C3 | HC3 | 121.5° | 119.9° |
| C4 | C3 | HC3 | 121.7° | 119.9° |
| C3 | C4 | C5 | 123.9° | 119.6° |
| C3 | C4 | N3 | 128.6° | 133.0° |
| C5 | C4 | N3 | 107.4° | 107.4° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | CN4 | 106.0° | 106.2° |
| C4 | N3 | C8 | 113.4° | 109.9° |
| C4 | N3 | HN3 | 123.2° | 125.0° |
| C6 | C5 | CN4 | 133.4° | 133.8° |
| C5 | C6 | HC6 | 119.8° | 120.3° |
| C5 | CN4 | C8 | 111.7° | 106.9° |
| C5 | CN4 | HCN4 | 125.1° | 126.5° |
| N1 | C7 | N2 | 117.4° | 120.0° |
| C7 | N1 | HH11 | 119.5° | 120.0° |
| C7 | N1 | HH12 | 120.7° | 120.0° |
| C7 | N2 | HH21 | 122.2° | 120.0° |
| C7 | N2 | HH22 | 118.2° | 120.0° |
| HH11 | N1 | HH12 | 119.8° | 120.0° |
| HH21 | N2 | HH22 | 119.6° | 120.0° |
| C8 | N3 | HN3 | 123.3° | 125.1° |
| N3 | C8 | CN4 | 101.5° | 109.6° |
| N3 | C8 | C1' | 125.3° | 125.2° |
| C8 | CN4 | HCN4 | 123.2° | 126.6° |
| CN4 | C8 | C1' | 132.7° | 125.2° |
| C8 | C1' | C2' | 121.8° | 120.1° |
| C8 | C1' | C6' | 122.8° | 120.1° |
| C2' | C1' | C6' | 115.4° | 119.7° |
| C1' | C2' | C3' | 123.5° | 119.9° |
| C1' | C2' | HC2' | 120.1° | 120.1° |
| C1' | C6' | C5' | 121.0° | 119.7° |
| C1' | C6' | O6' | 119.9° | 120.1° |
| C3' | C2' | HC2' | 116.4° | 120.1° |
| C2' | C3' | CV' | 118.4° | 119.8° |
| C2' | C3' | C4' | 118.5° | 120.3° |
| CV' | C3' | C4' | 123.1° | 119.9° |
| C3' | CV' | CW' | 116.3° | 109.4° |
| C3' | CV' | H31B | 108.9° | 109.5° |
| C3' | CV' | H31A | 109.0° | 109.5° |
| C3' | C4' | C5' | 118.2° | 120.4° |
| C3' | C4' | HC4' | 122.9° | 119.8° |
| CW' | CV' | H31B | 108.0° | 109.4° |
| CW' | CV' | H31A | 109.7° | 109.5° |
| CV' | CW' | OX' | 116.4° | 120.0° |
| CV' | CW' | OY' | 117.6° | 120.0° |
| H31B | CV' | H31A | 104.2° | 109.5° |
| OX' | CW' | OY' | 125.8° | 119.9° |
| C5' | C4' | HC4' | 118.9° | 119.9° |
| C4' | C5' | C6' | 123.5° | 120.1° |
| C4' | C5' | BR5' | 119.7° | 120.0° |
| C6' | C5' | BR5' | 116.8° | 119.9° |
| C5' | C6' | O6' | 119.1° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.6° | 179.8° |
| C1 | C2 | C3 | HC2 | 178.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | HC3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.4° |
| C2 | C1 | C6 | HC6 | 179.4° | 179.6° |
| C2 | C1 | C7 | N1 | 178.5° | 180.0° |
| C2 | C1 | C7 | N2 | 1.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.2° |
| C6 | C1 | C2 | HC2 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.4° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | CN4 | 179.9° | 179.8° |
| C6 | C1 | C7 | N1 | 1.0° | 0.2° |
| C6 | C1 | C7 | N2 | 178.6° | 179.8° |
| C7 | C1 | C2 | C3 | 179.6° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.7° | 0.0° |
| C7 | C1 | C6 | C5 | 179.9° | 179.8° |
| C7 | C1 | C6 | HC6 | 0.2° | 0.2° |
| C1 | C7 | N1 | N2 | 179.6° | 180.0° |
| C1 | C7 | N1 | HH11 | 0.4° | 180.0° |
| C1 | C7 | N1 | HH12 | 179.3° | 0.0° |
| C1 | C7 | N2 | HH21 | 1.2° | 0.0° |
| C1 | C7 | N2 | HH22 | 179.7° | 179.7° |
| C2 | C3 | C4 | HC3 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | N3 | 179.0° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.1° | 180.0° |
| HC2 | C2 | C3 | HC3 | 1.1° | 0.0° |
| C3 | C4 | C5 | N3 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C3 | C4 | C5 | CN4 | 179.2° | 180.0° |
| C3 | C4 | N3 | C8 | 179.1° | 180.0° |
| C3 | C4 | N3 | HN3 | 1.1° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.1° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.8° | 0.1° |
| C4 | C5 | C6 | CN4 | 179.8° | 179.7° |
| C4 | C5 | C6 | HC6 | 179.7° | 179.6° |
| C5 | C4 | N3 | C8 | 0.6° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.6° | 180.0° |
| C4 | C5 | CN4 | C8 | 0.4° | 0.0° |
| C4 | C5 | CN4 | HCN4 | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 179.6° | 179.8° |
| N3 | C4 | C5 | CN4 | 0.6° | 0.0° |
| C4 | N3 | C8 | HN3 | 179.8° | 180.0° |
| C4 | N3 | C8 | CN4 | 0.4° | 0.0° |
| C4 | N3 | C8 | C1' | 172.2° | 180.0° |
| C6 | C5 | CN4 | C8 | 179.9° | 179.7° |
| C6 | C5 | CN4 | HCN4 | 0.5° | 0.3° |
| CN4 | C5 | C6 | HC6 | 0.1° | 0.1° |
| C5 | CN4 | C8 | N3 | 0.0° | 0.0° |
| C5 | CN4 | C8 | HCN4 | 179.7° | 180.0° |
| C5 | CN4 | C8 | C1' | 171.8° | 180.0° |
| C7 | N1 | HH11 | HH12 | 178.8° | 180.0° |
| N1 | C7 | N2 | HH21 | 179.2° | 180.0° |
| N1 | C7 | N2 | HH22 | 0.6° | 0.3° |
| N2 | C7 | N1 | HH11 | 179.9° | 0.0° |
| N2 | C7 | N1 | HH12 | 1.1° | 180.0° |
| C7 | N2 | HH21 | HH22 | 178.5° | 179.7° |
| N3 | C8 | CN4 | C1' | 171.8° | 180.0° |
| N3 | C8 | CN4 | HCN4 | 179.7° | 180.0° |
| N3 | C8 | C1' | C2' | 170.5° | 40.0° |
| N3 | C8 | C1' | C6' | 9.6° | 139.7° |
| HN3 | N3 | C8 | CN4 | 179.8° | 180.0° |
| HN3 | N3 | C8 | C1' | 7.6° | 0.0° |
| CN4 | C8 | C1' | C2' | 0.4° | 140.0° |
| CN4 | C8 | C1' | C6' | 179.7° | 40.3° |
| HCN4 | CN4 | C8 | C1' | 7.9° | 0.0° |
| C8 | C1' | C2' | C6' | 180.0° | 179.7° |
| C8 | C1' | C2' | C3' | 180.0° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.4° | 0.0° |
| C8 | C1' | C6' | C5' | 179.7° | 179.7° |
| C8 | C1' | C6' | O6' | 0.9° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.7° | 180.0° |
| C1' | C2' | C3' | CV' | 179.6° | 180.0° |
| C1' | C2' | C3' | C4' | 0.0° | 0.0° |
| C2' | C1' | C6' | C5' | 0.3° | 0.6° |
| C2' | C1' | C6' | O6' | 179.0° | 180.0° |
| C6' | C1' | C2' | C3' | 0.1° | 0.3° |
| C6' | C1' | C2' | HC2' | 179.6° | 179.7° |
| C1' | C6' | C5' | C4' | 0.5° | 0.7° |
| C1' | C6' | C5' | O6' | 179.4° | 179.4° |
| C1' | C6' | C5' | BR5' | 179.8° | 179.7° |
| C2' | C3' | CV' | C4' | 179.6° | 180.0° |
| C2' | C3' | CV' | CW' | 176.7° | 90.0° |
| C2' | C3' | CV' | H31B | 61.0° | 29.9° |
| C2' | C3' | CV' | H31A | 52.1° | 149.9° |
| C2' | C3' | C4' | C5' | 0.1° | 0.1° |
| C2' | C3' | C4' | HC4' | 179.7° | 180.0° |
| HC2' | C2' | C3' | CV' | 0.1° | 0.1° |
| HC2' | C2' | C3' | C4' | 179.7° | 180.0° |
| C3' | CV' | CW' | H31B | 122.8° | 120.0° |
| C3' | CV' | CW' | H31A | 124.3° | 120.0° |
| C3' | CV' | H31B | H31A | 116.2° | 120.0° |
| C3' | CV' | CW' | OX' | 78.1° | 0.0° |
| C3' | CV' | CW' | OY' | 105.1° | 180.0° |
| CV' | C3' | C4' | C5' | 179.7° | 179.9° |
| CV' | C3' | C4' | HC4' | 0.6° | 0.0° |
| C4' | C3' | CV' | CW' | 3.6° | 90.0° |
| C4' | C3' | CV' | H31B | 118.6° | 150.1° |
| C4' | C3' | CV' | H31A | 128.3° | 30.1° |
| C3' | C4' | C5' | HC4' | 179.6° | 179.9° |
| C3' | C4' | C5' | C6' | 0.4° | 0.4° |
| C3' | C4' | C5' | BR5' | 179.9° | 180.0° |
| CW' | CV' | H31B | H31A | 116.6° | 120.0° |
| CV' | CW' | OX' | OY' | 176.6° | 180.0° |
| H31B | CV' | CW' | OX' | 44.7° | 120.0° |
| H31B | CV' | CW' | OY' | 132.2° | 60.0° |
| H31A | CV' | CW' | OX' | 157.6° | 120.0° |
| H31A | CV' | CW' | OY' | 19.2° | 60.0° |
| C4' | C5' | C6' | BR5' | 179.7° | 179.6° |
| C4' | C5' | C6' | O6' | 178.9° | 180.0° |
| HC4' | C4' | C5' | C6' | 180.0° | 179.7° |
| HC4' | C4' | C5' | BR5' | 0.3° | 0.1° |
| BR5' | C5' | C6' | O6' | 0.8° | 0.4° |
