847
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 | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.29Å | 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 | 1.31Å | |
| 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 | 1.00Å | |
| N3 | C8 | sing | 1.37Å | 1.30Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| N4 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.42Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.42Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.43Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.42Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.09Å | |
| C3' | CVX | sing | 1.51Å | 1.58Å | |
| C3' | C4' | doub | 1.38Å | 1.40Å | Aromatic |
| CVX | CWX | sing | 1.51Å | 1.58Å | |
| CVX | C6X | sing | 1.53Å | 1.67Å | |
| CVX | H31B | sing | 1.09Å | 1.08Å | |
| CWX | OXX | doub | 1.22Å | 1.22Å | |
| CWX | OYX | sing | 1.22Å | 1.22Å | |
| C6X | C7X | sing | 1.51Å | 1.61Å | |
| C6X | H42A | sing | 1.09Å | 1.08Å | |
| C6X | H42B | sing | 1.09Å | 1.08Å | |
| C7X | O8X | doub | 1.27Å | 1.22Å | |
| C7X | O9X | sing | 1.28Å | 1.22Å | |
| C4' | C5' | sing | 1.38Å | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.40Å | Aromatic |
| C5' | BR5' | sing | 1.89Å | 1.97Å | |
| C6' | O6' | sing | 1.36Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.6° | 120.2° |
| C2 | C1 | C7 | 120.5° | 119.9° |
| C1 | C2 | C3 | 122.7° | 120.4° |
| C1 | C2 | HC2 | 119.4° | 119.8° |
| C6 | C1 | C7 | 122.9° | 119.9° |
| C1 | C6 | C5 | 118.4° | 119.5° |
| C1 | C6 | HC6 | 121.2° | 120.3° |
| C1 | C7 | N1 | 120.1° | 120.0° |
| C1 | C7 | N2 | 119.9° | 120.0° |
| C3 | C2 | HC2 | 118.0° | 119.8° |
| C2 | C3 | C4 | 116.6° | 120.2° |
| C2 | C3 | HC3 | 121.7° | 119.8° |
| C4 | C3 | HC3 | 121.6° | 119.9° |
| C3 | C4 | C5 | 123.6° | 120.1° |
| C3 | C4 | N3 | 130.0° | 133.7° |
| C5 | C4 | N3 | 106.4° | 106.1° |
| C4 | C5 | C6 | 122.0° | 119.5° |
| C4 | C5 | N4 | 113.0° | 107.2° |
| C4 | N3 | C8 | 106.5° | 107.3° |
| C4 | N3 | HN3 | 128.7° | 126.3° |
| C6 | C5 | N4 | 124.9° | 133.3° |
| C5 | C6 | HC6 | 120.4° | 120.2° |
| C5 | N4 | C8 | 99.7° | 109.6° |
| N1 | C7 | N2 | 120.0° | 120.0° |
| C7 | N1 | HH11 | 119.3° | 120.0° |
| C7 | N1 | HH12 | 125.6° | 120.0° |
| C7 | N2 | HH21 | 119.9° | 120.0° |
| C7 | N2 | HH22 | 123.6° | 120.0° |
| HH11 | N1 | HH12 | 115.1° | 120.0° |
| HH21 | N2 | HH22 | 116.5° | 120.0° |
| C8 | N3 | HN3 | 124.7° | 126.4° |
| N3 | C8 | N4 | 114.4° | 109.8° |
| N3 | C8 | C1' | 121.9° | 125.1° |
| N4 | C8 | C1' | 123.7° | 125.1° |
| C8 | C1' | C2' | 123.2° | 120.1° |
| C8 | C1' | C6' | 120.9° | 120.2° |
| C2' | C1' | C6' | 115.9° | 119.7° |
| C1' | C2' | C3' | 122.9° | 119.9° |
| C1' | C2' | HC2' | 118.1° | 120.0° |
| C1' | C6' | C5' | 122.7° | 119.7° |
| C1' | C6' | O6' | 120.7° | 120.2° |
| C3' | C2' | HC2' | 118.9° | 120.1° |
| C2' | C3' | CVX | 120.4° | 119.8° |
| C2' | C3' | C4' | 117.7° | 120.3° |
| CVX | C3' | C4' | 121.9° | 119.9° |
| C3' | CVX | CWX | 103.6° | 109.4° |
| C3' | CVX | C6X | 114.3° | 109.5° |
| C3' | CVX | H31B | 108.7° | 109.5° |
| C3' | C4' | C5' | 121.9° | 120.3° |
| C3' | C4' | HC4' | 120.3° | 119.8° |
| CWX | CVX | C6X | 115.4° | 109.5° |
| CWX | CVX | H31B | 107.1° | 109.5° |
| CVX | CWX | OXX | 117.0° | 119.9° |
| CVX | CWX | OYX | 120.4° | 120.0° |
| C6X | CVX | H31B | 107.3° | 109.5° |
| CVX | C6X | C7X | 118.9° | 109.4° |
| CVX | C6X | H42A | 109.7° | 109.4° |
| CVX | C6X | H42B | 108.7° | 109.5° |
| OXX | CWX | OYX | 122.6° | 120.0° |
| C7X | C6X | H42A | 105.2° | 109.5° |
| C7X | C6X | H42B | 108.0° | 109.5° |
| C6X | C7X | O8X | 121.8° | 120.0° |
| C6X | C7X | O9X | 119.5° | 120.0° |
| H42A | C6X | H42B | 105.5° | 109.5° |
| O8X | C7X | O9X | 118.8° | 120.0° |
| C5' | C4' | HC4' | 117.7° | 119.9° |
| C4' | C5' | C6' | 118.8° | 120.1° |
| C4' | C5' | BR5' | 121.6° | 119.9° |
| C6' | C5' | BR5' | 119.6° | 120.0° |
| C5' | C6' | O6' | 116.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | HC2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.6° | 179.7° |
| C2 | C1 | C7 | N1 | 175.9° | 180.0° |
| C2 | C1 | C7 | N2 | 3.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | HC2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | HC6 | 179.4° | 179.8° |
| C1 | C6 | C5 | N4 | 179.9° | 179.9° |
| C6 | C1 | C7 | N1 | 4.3° | 0.3° |
| C6 | C1 | C7 | N2 | 176.6° | 179.7° |
| C7 | C1 | C2 | C3 | 179.5° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.4° | 0.0° |
| C7 | C1 | C6 | C5 | 179.6° | 179.7° |
| C7 | C1 | C6 | HC6 | 0.2° | 0.0° |
| C1 | C7 | N1 | N2 | 179.0° | 180.0° |
| C1 | C7 | N1 | HH11 | 0.9° | 180.0° |
| C1 | C7 | N1 | HH12 | 179.1° | 0.0° |
| C1 | C7 | N2 | HH21 | 0.7° | 0.0° |
| C1 | C7 | N2 | HH22 | 177.5° | 179.8° |
| C2 | C3 | C4 | HC3 | 179.1° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | N3 | 179.3° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.7° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.6° | 0.0° |
| C3 | C4 | C5 | N3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | N4 | 179.7° | 180.0° |
| C3 | C4 | N3 | C8 | 180.0° | 180.0° |
| C3 | C4 | N3 | HN3 | 2.4° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.7° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.2° | 0.1° |
| C4 | C5 | C6 | N4 | 179.8° | 179.6° |
| C4 | C5 | C6 | HC6 | 179.7° | 179.7° |
| C5 | C4 | N3 | C8 | 0.2° | 0.0° |
| C5 | C4 | N3 | HN3 | 177.7° | 180.0° |
| C4 | C5 | N4 | C8 | 0.5° | 0.0° |
| N3 | C4 | C5 | C6 | 179.4° | 179.7° |
| N3 | C4 | C5 | N4 | 0.4° | 0.0° |
| C4 | N3 | C8 | HN3 | 177.7° | 180.0° |
| C4 | N3 | C8 | N4 | 0.2° | 0.0° |
| C4 | N3 | C8 | C1' | 179.8° | 180.0° |
| C6 | C5 | N4 | C8 | 179.3° | 179.7° |
| N4 | C5 | C6 | HC6 | 0.5° | 0.1° |
| C5 | N4 | C8 | N3 | 0.4° | 0.0° |
| C5 | N4 | C8 | C1' | 179.5° | 180.0° |
| C7 | N1 | HH11 | HH12 | 178.4° | 180.0° |
| N1 | C7 | N2 | HH21 | 179.7° | 180.0° |
| N1 | C7 | N2 | HH22 | 1.5° | 0.2° |
| N2 | C7 | N1 | HH11 | 178.1° | 0.0° |
| N2 | C7 | N1 | HH12 | 0.1° | 180.0° |
| C7 | N2 | HH21 | HH22 | 178.3° | 179.8° |
| N3 | C8 | N4 | C1' | 179.9° | 180.0° |
| N3 | C8 | C1' | C2' | 175.2° | 140.3° |
| N3 | C8 | C1' | C6' | 4.1° | 40.0° |
| HN3 | N3 | C8 | N4 | 177.5° | 179.9° |
| HN3 | N3 | C8 | C1' | 2.6° | 0.1° |
| N4 | C8 | C1' | C2' | 4.7° | 39.7° |
| N4 | C8 | C1' | C6' | 176.0° | 140.0° |
| C8 | C1' | C2' | C6' | 179.3° | 179.8° |
| C8 | C1' | C2' | C3' | 179.3° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.1° | 0.0° |
| C8 | C1' | C6' | C5' | 179.0° | 179.7° |
| C8 | C1' | C6' | O6' | 1.0° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.2° | 180.0° |
| C1' | C2' | C3' | CVX | 178.7° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.0° |
| C2' | C1' | C6' | C5' | 0.3° | 0.5° |
| C2' | C1' | C6' | O6' | 179.7° | 180.0° |
| C6' | C1' | C2' | C3' | 0.0° | 0.2° |
| C6' | C1' | C2' | HC2' | 179.2° | 179.8° |
| C1' | C6' | C5' | C4' | 0.6° | 0.5° |
| C1' | C6' | C5' | O6' | 180.0° | 179.5° |
| C1' | C6' | C5' | BR5' | 177.7° | 179.8° |
| C2' | C3' | CVX | C4' | 178.8° | 180.0° |
| C2' | C3' | CVX | CWX | 74.0° | 120.0° |
| C2' | C3' | CVX | C6X | 159.6° | 120.0° |
| C2' | C3' | CVX | H31B | 39.7° | 0.1° |
| C2' | C3' | C4' | C5' | 0.1° | 0.0° |
| C2' | C3' | C4' | HC4' | 178.6° | 180.0° |
| HC2' | C2' | C3' | CVX | 2.0° | 0.0° |
| HC2' | C2' | C3' | C4' | 179.1° | 180.0° |
| C3' | CVX | CWX | C6X | 125.8° | 120.0° |
| C3' | CVX | CWX | H31B | 114.9° | 120.0° |
| C3' | CVX | C6X | H31B | 120.7° | 120.1° |
| C3' | CVX | CWX | OXX | 106.0° | 120.0° |
| C3' | CVX | CWX | OYX | 73.0° | 60.0° |
| C3' | CVX | C6X | C7X | 108.3° | 175.0° |
| C3' | CVX | C6X | H42A | 12.7° | 55.0° |
| C3' | CVX | C6X | H42B | 127.7° | 65.0° |
| CVX | C3' | C4' | C5' | 179.0° | 180.0° |
| CVX | C3' | C4' | HC4' | 0.3° | 0.0° |
| C4' | C3' | CVX | CWX | 104.8° | 60.0° |
| C4' | C3' | CVX | C6X | 21.6° | 60.0° |
| C4' | C3' | CVX | H31B | 141.5° | 180.0° |
| C3' | C4' | C5' | HC4' | 178.7° | 180.0° |
| C3' | C4' | C5' | C6' | 0.5° | 0.3° |
| C3' | C4' | C5' | BR5' | 177.8° | 180.0° |
| CWX | CVX | C6X | H31B | 119.2° | 120.0° |
| CVX | CWX | OXX | OYX | 179.0° | 180.0° |
| CWX | CVX | C6X | C7X | 131.6° | 65.0° |
| CWX | CVX | C6X | H42A | 107.3° | 175.0° |
| CWX | CVX | C6X | H42B | 7.6° | 55.0° |
| C6X | CVX | CWX | OXX | 128.2° | 120.0° |
| C6X | CVX | CWX | OYX | 52.8° | 60.0° |
| CVX | C6X | C7X | H42A | 123.3° | 120.0° |
| CVX | C6X | C7X | H42B | 124.3° | 120.0° |
| CVX | C6X | H42A | H42B | 117.0° | 120.0° |
| CVX | C6X | C7X | O8X | 22.1° | 0.0° |
| CVX | C6X | C7X | O9X | 157.8° | 180.0° |
| H31B | CVX | CWX | OXX | 8.9° | 0.0° |
| H31B | CVX | CWX | OYX | 172.2° | 180.0° |
| H31B | CVX | C6X | C7X | 12.4° | 55.0° |
| H31B | CVX | C6X | H42A | 133.4° | 65.0° |
| H31B | CVX | C6X | H42B | 111.6° | 174.9° |
| C7X | C6X | H42A | H42B | 114.1° | 120.0° |
| C6X | C7X | O8X | O9X | 179.9° | 180.0° |
| H42A | C6X | C7X | O8X | 145.4° | 119.9° |
| H42A | C6X | C7X | O9X | 34.5° | 60.0° |
| H42B | C6X | C7X | O8X | 102.2° | 120.0° |
| H42B | C6X | C7X | O9X | 77.9° | 60.0° |
| C4' | C5' | C6' | BR5' | 178.3° | 179.7° |
| C4' | C5' | C6' | O6' | 179.5° | 180.0° |
| HC4' | C4' | C5' | C6' | 178.3° | 179.7° |
| HC4' | C4' | C5' | BR5' | 3.5° | 0.0° |
| BR5' | C5' | C6' | O6' | 2.2° | 0.3° |
