693
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 | 1.42Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.07Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.28Å | 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 | 1.29Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.99Å | |
| N4 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.42Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.43Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | CVX | sing | 1.51Å | 1.56Å | |
| C3' | C4' | doub | 1.38Å | 1.38Å | Aromatic |
| CVX | CWX | sing | 1.51Å | 1.55Å | |
| CVX | C6X | sing | 1.53Å | 1.60Å | |
| 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 | 1.57Å | |
| C6X | H42A | sing | 1.09Å | 1.08Å | |
| C6X | H42B | sing | 1.09Å | 1.08Å | |
| C7X | O8X | doub | 1.28Å | 1.22Å | |
| C7X | O9X | sing | 1.28Å | 1.23Å | |
| C4' | C5' | sing | 1.39Å | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.40Å | 1.40Å | Aromatic |
| C5' | C1B | sing | 1.48Å | 1.40Å | Aromatic |
| C6' | O6' | sing | 1.36Å | 1.39Å | |
| C1B | C2B | doub | 1.40Å | 1.41Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.40Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.38Å | Aromatic |
| C2B | F2B | sing | 1.35Å | 1.41Å | |
| C3B | C4B | doub | 1.38Å | 1.39Å | 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 | 1.38Å | 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 | 117.1° | 120.3° |
| C2 | C1 | C7 | 120.0° | 119.9° |
| C1 | C2 | C3 | 122.7° | 120.4° |
| C1 | C2 | HC2 | 119.7° | 119.7° |
| C6 | C1 | C7 | 122.9° | 119.9° |
| C1 | C6 | C5 | 118.4° | 119.5° |
| C1 | C6 | HC6 | 121.1° | 120.3° |
| C1 | C7 | N1 | 120.1° | 120.0° |
| C1 | C7 | N2 | 118.5° | 120.0° |
| C3 | C2 | HC2 | 117.6° | 119.8° |
| C2 | C3 | C4 | 116.6° | 120.2° |
| C2 | C3 | HC3 | 121.9° | 119.9° |
| C4 | C3 | HC3 | 121.5° | 120.0° |
| C3 | C4 | C5 | 123.4° | 120.1° |
| C3 | C4 | N3 | 130.0° | 133.7° |
| C5 | C4 | N3 | 106.7° | 106.2° |
| C4 | C5 | C6 | 121.9° | 119.5° |
| C4 | C5 | N4 | 112.5° | 107.2° |
| C4 | N3 | C8 | 105.6° | 107.2° |
| C4 | N3 | HN3 | 129.7° | 126.3° |
| C6 | C5 | N4 | 125.6° | 133.3° |
| C5 | C6 | HC6 | 120.5° | 120.2° |
| C5 | N4 | C8 | 99.5° | 109.6° |
| N1 | C7 | N2 | 121.3° | 120.0° |
| C7 | N1 | HH11 | 117.0° | 120.0° |
| C7 | N1 | HH12 | 127.4° | 120.0° |
| C7 | N2 | HH21 | 120.4° | 120.0° |
| C7 | N2 | HH22 | 123.3° | 120.0° |
| HH11 | N1 | HH12 | 115.6° | 120.1° |
| HH21 | N2 | HH22 | 116.2° | 120.0° |
| C8 | N3 | HN3 | 124.7° | 126.4° |
| N3 | C8 | N4 | 115.7° | 109.8° |
| N3 | C8 | C1' | 121.3° | 125.1° |
| N4 | C8 | C1' | 122.9° | 125.1° |
| C8 | C1' | C2' | 121.1° | 120.1° |
| C8 | C1' | C6' | 122.5° | 120.1° |
| C2' | C1' | C6' | 116.4° | 119.8° |
| C1' | C2' | C3' | 123.4° | 120.2° |
| C1' | C2' | HC2' | 118.2° | 119.9° |
| C1' | C6' | C5' | 121.5° | 119.6° |
| C1' | C6' | O6' | 121.4° | 120.2° |
| C3' | C2' | HC2' | 118.3° | 119.9° |
| C2' | C3' | CVX | 119.1° | 119.8° |
| C2' | C3' | C4' | 117.6° | 120.4° |
| CVX | C3' | C4' | 123.3° | 119.8° |
| C3' | CVX | CWX | 103.3° | 109.5° |
| C3' | CVX | C6X | 113.4° | 109.5° |
| C3' | CVX | H31B | 108.4° | 109.5° |
| C3' | C4' | C5' | 122.6° | 120.3° |
| C3' | C4' | HC4' | 119.3° | 119.9° |
| CWX | CVX | C6X | 112.7° | 109.4° |
| CWX | CVX | H31B | 109.3° | 109.5° |
| CVX | CWX | OXX | 118.1° | 120.0° |
| CVX | CWX | OYX | 117.8° | 120.0° |
| C6X | CVX | H31B | 109.6° | 109.5° |
| CVX | C6X | C7X | 116.5° | 109.5° |
| CVX | C6X | H42A | 108.6° | 109.5° |
| CVX | C6X | H42B | 110.3° | 109.5° |
| OXX | CWX | OYX | 124.1° | 120.0° |
| C7X | C6X | H42A | 106.1° | 109.4° |
| C7X | C6X | H42B | 107.9° | 109.5° |
| C6X | C7X | O8X | 120.1° | 120.0° |
| C6X | C7X | O9X | 117.1° | 120.1° |
| H42A | C6X | H42B | 106.9° | 109.4° |
| O8X | C7X | O9X | 122.8° | 119.9° |
| C5' | C4' | HC4' | 118.1° | 119.8° |
| C4' | C5' | C6' | 118.5° | 119.8° |
| C4' | C5' | C1B | 119.0° | 120.1° |
| C6' | C5' | C1B | 122.5° | 120.0° |
| C5' | C6' | O6' | 117.1° | 120.3° |
| C5' | C1B | C2B | 120.5° | 120.2° |
| C5' | C1B | C6B | 122.1° | 120.1° |
| C2B | C1B | C6B | 117.4° | 119.7° |
| C1B | C2B | C3B | 120.9° | 119.8° |
| C1B | C2B | F2B | 121.2° | 120.1° |
| C1B | C6B | C5B | 121.6° | 119.9° |
| C1B | C6B | H6B | 119.9° | 120.0° |
| C3B | C2B | F2B | 117.9° | 120.1° |
| C2B | C3B | C4B | 120.5° | 120.1° |
| C2B | C3B | H3B | 119.5° | 119.9° |
| C4B | C3B | H3B | 120.1° | 120.0° |
| C3B | C4B | C5B | 119.8° | 120.3° |
| C3B | C4B | H4B | 120.2° | 119.8° |
| C5B | C4B | H4B | 120.0° | 119.9° |
| C4B | C5B | C6B | 119.8° | 120.2° |
| C4B | C5B | H5B | 120.3° | 119.8° |
| C6B | C5B | H5B | 119.8° | 119.9° |
| C5B | C6B | H6B | 118.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.5° | 179.7° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.9° | 179.7° |
| C2 | C1 | C7 | N1 | 172.5° | 180.0° |
| C2 | C1 | C7 | N2 | 7.7° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | HC2 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | HC6 | 179.9° | 179.8° |
| C1 | C6 | C5 | N4 | 179.8° | 179.8° |
| C6 | C1 | C7 | N1 | 8.0° | 0.3° |
| C6 | C1 | C7 | N2 | 171.9° | 179.7° |
| C7 | C1 | C2 | C3 | 179.6° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.4° | 0.1° |
| C7 | C1 | C6 | C5 | 179.5° | 179.8° |
| C7 | C1 | C6 | HC6 | 0.6° | 0.0° |
| C1 | C7 | N1 | N2 | 179.8° | 180.0° |
| C1 | C7 | N1 | HH11 | 1.3° | 179.9° |
| C1 | C7 | N1 | HH12 | 179.6° | 0.0° |
| C1 | C7 | N2 | HH21 | 3.0° | 0.0° |
| C1 | C7 | N2 | HH22 | 179.3° | 179.7° |
| C2 | C3 | C4 | HC3 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N3 | 179.8° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.9° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.5° | 0.0° |
| C3 | C4 | C5 | N3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | N4 | 179.7° | 180.0° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.4° | 0.1° |
| HC3 | C3 | C4 | C5 | 179.5° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.6° | 0.0° |
| C4 | C5 | C6 | N4 | 179.8° | 179.7° |
| C4 | C5 | C6 | HC6 | 179.9° | 179.7° |
| C5 | C4 | N3 | C8 | 0.2° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.6° | 180.0° |
| C4 | C5 | N4 | C8 | 0.2° | 0.0° |
| N3 | C4 | C5 | C6 | 179.9° | 179.8° |
| N3 | C4 | C5 | N4 | 0.3° | 0.0° |
| C4 | N3 | C8 | HN3 | 179.4° | 180.0° |
| C4 | N3 | C8 | N4 | 0.1° | 0.0° |
| C4 | N3 | C8 | C1' | 177.2° | 180.0° |
| C6 | C5 | N4 | C8 | 180.0° | 179.7° |
| N4 | C5 | C6 | HC6 | 0.1° | 0.0° |
| C5 | N4 | C8 | N3 | 0.1° | 0.0° |
| C5 | N4 | C8 | C1' | 177.0° | 180.0° |
| C7 | N1 | HH11 | HH12 | 179.2° | 180.0° |
| N1 | C7 | N2 | HH21 | 176.8° | 180.0° |
| N1 | C7 | N2 | HH22 | 0.5° | 0.3° |
| N2 | C7 | N1 | HH11 | 178.5° | 0.0° |
| N2 | C7 | N1 | HH12 | 0.6° | 180.0° |
| C7 | N2 | HH21 | HH22 | 176.5° | 179.7° |
| N3 | C8 | N4 | C1' | 177.0° | 180.0° |
| N3 | C8 | C1' | C2' | 179.9° | 140.3° |
| N3 | C8 | C1' | C6' | 0.2° | 40.0° |
| HN3 | N3 | C8 | N4 | 179.6° | 180.0° |
| HN3 | N3 | C8 | C1' | 3.4° | 0.1° |
| N4 | C8 | C1' | C2' | 3.3° | 39.7° |
| N4 | C8 | C1' | C6' | 176.7° | 139.9° |
| C8 | C1' | C2' | C6' | 180.0° | 179.7° |
| C8 | C1' | C2' | C3' | 180.0° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.1° | 0.1° |
| C8 | C1' | C6' | C5' | 179.3° | 179.8° |
| C8 | C1' | C6' | O6' | 2.2° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.9° | 180.0° |
| C1' | C2' | C3' | CVX | 178.9° | 180.0° |
| C1' | C2' | C3' | C4' | 0.3° | 0.0° |
| C2' | C1' | C6' | C5' | 0.6° | 0.6° |
| C2' | C1' | C6' | O6' | 177.8° | 180.0° |
| C6' | C1' | C2' | C3' | 0.0° | 0.3° |
| C6' | C1' | C2' | HC2' | 179.9° | 179.7° |
| C1' | C6' | C5' | C4' | 1.0° | 0.5° |
| C1' | C6' | C5' | O6' | 178.5° | 179.5° |
| C1' | C6' | C5' | C1B | 176.7° | 179.7° |
| C2' | C3' | CVX | C4' | 179.2° | 180.0° |
| C2' | C3' | CVX | CWX | 79.2° | 59.9° |
| C2' | C3' | CVX | C6X | 158.5° | 60.0° |
| C2' | C3' | CVX | H31B | 36.6° | 180.0° |
| C2' | C3' | C4' | C5' | 0.0° | 0.0° |
| C2' | C3' | C4' | HC4' | 179.8° | 180.0° |
| HC2' | C2' | C3' | CVX | 0.9° | 0.0° |
| HC2' | C2' | C3' | C4' | 179.8° | 180.0° |
| C3' | CVX | CWX | C6X | 122.7° | 120.0° |
| C3' | CVX | CWX | H31B | 115.2° | 120.1° |
| C3' | CVX | C6X | H31B | 121.3° | 120.0° |
| C3' | CVX | CWX | OXX | 102.1° | 0.1° |
| C3' | CVX | CWX | OYX | 77.0° | 180.0° |
| C3' | CVX | C6X | C7X | 133.9° | 175.0° |
| C3' | CVX | C6X | H42A | 14.2° | 55.0° |
| C3' | CVX | C6X | H42B | 102.7° | 64.9° |
| CVX | C3' | C4' | C5' | 179.3° | 180.0° |
| CVX | C3' | C4' | HC4' | 0.5° | 0.0° |
| C4' | C3' | CVX | CWX | 100.0° | 120.0° |
| C4' | C3' | CVX | C6X | 22.2° | 120.0° |
| C4' | C3' | CVX | H31B | 144.2° | 0.0° |
| C3' | C4' | C5' | HC4' | 179.8° | 180.0° |
| C3' | C4' | C5' | C6' | 0.6° | 0.3° |
| C3' | C4' | C5' | C1B | 177.1° | 180.0° |
| CWX | CVX | C6X | H31B | 121.9° | 120.0° |
| CVX | CWX | OXX | OYX | 179.0° | 180.0° |
| CWX | CVX | C6X | C7X | 109.2° | 65.0° |
| CWX | CVX | C6X | H42A | 131.1° | 175.0° |
| CWX | CVX | C6X | H42B | 14.1° | 55.0° |
| C6X | CVX | CWX | OXX | 135.2° | 120.0° |
| C6X | CVX | CWX | OYX | 45.7° | 60.0° |
| CVX | C6X | C7X | H42A | 121.1° | 120.0° |
| CVX | C6X | C7X | H42B | 124.6° | 120.1° |
| CVX | C6X | H42A | H42B | 119.1° | 120.0° |
| CVX | C6X | C7X | O8X | 27.7° | 0.1° |
| CVX | C6X | C7X | O9X | 152.6° | 180.0° |
| H31B | CVX | CWX | OXX | 13.1° | 120.0° |
| H31B | CVX | CWX | OYX | 167.8° | 60.0° |
| H31B | CVX | C6X | C7X | 12.6° | 55.0° |
| H31B | CVX | C6X | H42A | 107.1° | 65.0° |
| H31B | CVX | C6X | H42B | 136.0° | 175.0° |
| C7X | C6X | H42A | H42B | 115.0° | 120.0° |
| C6X | C7X | O8X | O9X | 179.7° | 180.0° |
| H42A | C6X | C7X | O8X | 148.7° | 120.0° |
| H42A | C6X | C7X | O9X | 31.6° | 60.0° |
| H42B | C6X | C7X | O8X | 96.9° | 120.0° |
| H42B | C6X | C7X | O9X | 82.8° | 59.9° |
| C4' | C5' | C6' | C1B | 177.6° | 179.7° |
| C4' | C5' | C6' | O6' | 177.6° | 180.0° |
| C4' | C5' | C1B | C2B | 118.0° | 115.2° |
| C4' | C5' | C1B | C6B | 60.3° | 65.0° |
| HC4' | C4' | C5' | C6' | 179.2° | 179.7° |
| HC4' | C4' | C5' | C1B | 3.1° | 0.0° |
| C6' | C5' | C1B | C2B | 59.6° | 65.0° |
| C6' | C5' | C1B | C6B | 122.1° | 114.7° |
| C1B | C5' | C6' | O6' | 4.8° | 0.3° |
| C5' | C1B | C2B | C6B | 178.4° | 179.7° |
| C5' | C1B | C2B | C3B | 177.9° | 179.7° |
| C5' | C1B | C2B | F2B | 2.9° | 0.2° |
| C5' | C1B | C6B | C5B | 178.0° | 179.9° |
| C5' | C1B | C6B | H6B | 2.1° | 0.0° |
| C1B | C2B | C3B | F2B | 179.2° | 179.5° |
| C1B | C2B | C3B | C4B | 0.2° | 0.6° |
| C1B | C2B | C3B | H3B | 179.6° | 179.7° |
| C2B | C1B | C6B | C5B | 0.3° | 0.3° |
| C2B | C1B | C6B | H6B | 179.5° | 179.8° |
| C6B | C1B | C2B | C3B | 0.5° | 0.6° |
| C6B | C1B | C2B | F2B | 178.7° | 180.0° |
| C1B | C6B | C5B | C4B | 0.1° | 0.1° |
| C1B | C6B | C5B | H6B | 179.9° | 179.9° |
| C1B | C6B | C5B | H5B | 180.0° | 180.0° |
| C2B | C3B | C4B | H3B | 179.8° | 179.7° |
| C2B | C3B | C4B | C5B | 0.3° | 0.3° |
| C2B | C3B | C4B | H4B | 179.9° | 179.7° |
| F2B | C2B | C3B | C4B | 179.0° | 180.0° |
| F2B | C2B | C3B | H3B | 1.1° | 0.2° |
| C3B | C4B | C5B | H4B | 179.8° | 179.9° |
| C3B | C4B | C5B | C6B | 0.5° | 0.1° |
| C3B | C4B | C5B | H5B | 179.7° | 179.9° |
| H3B | C3B | C4B | C5B | 179.9° | 179.9° |
| H3B | C3B | C4B | H4B | 0.1° | 0.0° |
| C4B | C5B | C6B | H5B | 179.9° | 180.0° |
| C4B | C5B | C6B | H6B | 180.0° | 180.0° |
| H4B | C4B | C5B | C6B | 179.8° | 180.0° |
| H4B | C4B | C5B | H5B | 0.1° | 0.0° |
| H5B | C5B | C6B | H6B | 0.1° | 0.0° |
