653
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.42Å | |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.07Å | |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.29Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | 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 | 1.00Å | |
| N3 | C8 | sing | 1.37Å | 1.30Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| N4 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.42Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.42Å | 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' | CV' | sing | 1.51Å | 1.57Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| CV' | CW' | sing | 1.53Å | 1.57Å | |
| CV' | H31A | sing | 1.09Å | 1.09Å | |
| CV' | H31B | sing | 1.09Å | 1.08Å | |
| CW' | NX' | sing | 1.47Å | 1.52Å | |
| CW' | H32A | sing | 1.09Å | 1.08Å | |
| CW' | H32B | sing | 1.09Å | 1.08Å | |
| NX' | H33A | sing | 1.01Å | 1.04Å | |
| NX' | H33B | sing | 1.01Å | 1.04Å | |
| NX' | H33C | sing | 1.01Å | 1.04Å | |
| 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 | 1.37Å | |
| C1B | C2B | doub | 1.39Å | 1.41Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.41Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.41Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.08Å | |
| C3B | C4B | doub | 1.38Å | 1.39Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.08Å | |
| C4B | C5B | sing | 1.38Å | 1.40Å | 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 | 116.9° | 120.2° |
| C2 | C1 | C7 | 120.5° | 119.9° |
| C1 | C2 | C3 | 123.6° | 120.5° |
| C1 | C2 | HC2 | 119.9° | 119.7° |
| C6 | C1 | C7 | 122.6° | 119.9° |
| C1 | C6 | C5 | 117.1° | 119.5° |
| C1 | C6 | HC6 | 122.0° | 120.2° |
| C1 | C7 | N1 | 120.0° | 120.0° |
| C1 | C7 | N2 | 118.5° | 120.0° |
| C3 | C2 | HC2 | 116.6° | 119.8° |
| C2 | C3 | C4 | 116.4° | 120.2° |
| C2 | C3 | HC3 | 122.7° | 119.9° |
| C4 | C3 | HC3 | 121.0° | 119.9° |
| C3 | C4 | C5 | 123.0° | 120.1° |
| C3 | C4 | N3 | 129.9° | 133.7° |
| C5 | C4 | N3 | 107.1° | 106.2° |
| C4 | C5 | C6 | 123.1° | 119.5° |
| C4 | C5 | N4 | 111.9° | 107.2° |
| C4 | N3 | C8 | 105.3° | 107.3° |
| C4 | N3 | HN3 | 129.8° | 126.4° |
| C6 | C5 | N4 | 125.0° | 133.3° |
| C5 | C6 | HC6 | 121.0° | 120.3° |
| C5 | N4 | C8 | 100.1° | 109.6° |
| N1 | C7 | N2 | 121.5° | 120.0° |
| C7 | N1 | HH11 | 117.6° | 120.0° |
| C7 | N1 | HH12 | 126.7° | 120.0° |
| C7 | N2 | HH21 | 120.1° | 120.0° |
| C7 | N2 | HH22 | 123.4° | 119.9° |
| HH11 | N1 | HH12 | 115.7° | 120.0° |
| HH21 | N2 | HH22 | 116.4° | 120.0° |
| C8 | N3 | HN3 | 124.8° | 126.3° |
| N3 | C8 | N4 | 115.5° | 109.8° |
| N3 | C8 | C1' | 122.8° | 125.1° |
| N4 | C8 | C1' | 121.6° | 125.1° |
| C8 | C1' | C2' | 121.2° | 120.1° |
| C8 | C1' | C6' | 122.1° | 120.1° |
| C2' | C1' | C6' | 116.7° | 119.8° |
| C1' | C2' | C3' | 122.3° | 120.1° |
| C1' | C2' | HC2' | 119.2° | 119.9° |
| C1' | C6' | C5' | 122.5° | 119.6° |
| C1' | C6' | O6' | 119.8° | 120.2° |
| C3' | C2' | HC2' | 118.5° | 119.9° |
| C2' | C3' | CV' | 121.8° | 119.8° |
| C2' | C3' | C4' | 118.2° | 120.4° |
| CV' | C3' | C4' | 119.9° | 119.8° |
| C3' | CV' | CW' | 112.1° | 109.5° |
| C3' | CV' | H31A | 109.0° | 109.4° |
| C3' | CV' | H31B | 108.3° | 109.5° |
| C3' | C4' | C5' | 122.6° | 120.2° |
| C3' | C4' | HC4' | 118.8° | 119.9° |
| CW' | CV' | H31A | 110.6° | 109.5° |
| CW' | CV' | H31B | 110.9° | 109.5° |
| CV' | CW' | NX' | 109.2° | 109.5° |
| CV' | CW' | H32A | 111.1° | 109.5° |
| CV' | CW' | H32B | 109.5° | 109.5° |
| H31A | CV' | H31B | 105.6° | 109.5° |
| NX' | CW' | H32A | 110.6° | 109.5° |
| NX' | CW' | H32B | 109.8° | 109.5° |
| CW' | NX' | H33A | 112.7° | 109.5° |
| CW' | NX' | H33B | 112.2° | 109.4° |
| CW' | NX' | H33C | 108.4° | 109.5° |
| H32A | CW' | H32B | 106.5° | 109.5° |
| H33A | NX' | H33B | 107.6° | 109.5° |
| H33A | NX' | H33C | 107.8° | 109.4° |
| H33B | NX' | H33C | 107.9° | 109.5° |
| C5' | C4' | HC4' | 118.6° | 119.9° |
| C4' | C5' | C6' | 117.7° | 119.9° |
| C4' | C5' | C1B | 118.6° | 120.1° |
| C6' | C5' | C1B | 123.7° | 120.1° |
| C5' | C6' | O6' | 117.7° | 120.2° |
| C5' | C1B | C2B | 122.8° | 120.2° |
| C5' | C1B | C6B | 120.4° | 120.1° |
| C2B | C1B | C6B | 116.8° | 119.8° |
| C1B | C2B | C3B | 121.3° | 119.9° |
| C1B | C2B | H2B | 119.5° | 120.1° |
| C1B | C6B | C5B | 121.9° | 119.8° |
| C1B | C6B | H6B | 119.4° | 120.1° |
| C3B | C2B | H2B | 119.2° | 120.0° |
| C2B | C3B | C4B | 120.9° | 120.1° |
| C2B | C3B | H3B | 120.2° | 120.0° |
| C4B | C3B | H3B | 118.9° | 119.9° |
| C3B | C4B | C5B | 118.9° | 120.3° |
| C3B | C4B | H4B | 120.7° | 119.8° |
| C5B | C4B | H4B | 120.4° | 119.9° |
| C4B | C5B | C6B | 120.2° | 120.2° |
| C4B | C5B | H5B | 120.0° | 119.9° |
| C6B | C5B | H5B | 119.9° | 119.9° |
| C5B | C6B | H6B | 118.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.7° | 179.7° |
| C1 | C2 | C3 | HC2 | 179.2° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.6° |
| C2 | C1 | C6 | HC6 | 179.9° | 179.6° |
| C2 | C1 | C7 | N1 | 176.6° | 179.9° |
| C2 | C1 | C7 | N2 | 3.7° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.8° | 0.5° |
| C1 | C6 | C5 | HC6 | 179.8° | 179.8° |
| C1 | C6 | C5 | N4 | 179.4° | 179.8° |
| C6 | C1 | C7 | N1 | 3.0° | 0.2° |
| C6 | C1 | C7 | N2 | 176.7° | 179.7° |
| C7 | C1 | C2 | C3 | 179.8° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.7° | 0.0° |
| C7 | C1 | C6 | C5 | 179.3° | 179.7° |
| C7 | C1 | C6 | HC6 | 0.5° | 0.1° |
| C1 | C7 | N1 | N2 | 179.7° | 179.9° |
| C1 | C7 | N1 | HH11 | 1.5° | 179.9° |
| C1 | C7 | N1 | HH12 | 179.1° | 0.1° |
| C1 | C7 | N2 | HH21 | 1.1° | 0.0° |
| C1 | C7 | N2 | HH22 | 177.0° | 179.7° |
| C2 | C3 | C4 | HC3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N3 | 178.9° | 180.0° |
| HC2 | C2 | C3 | C4 | 178.9° | 179.9° |
| HC2 | C2 | C3 | HC3 | 1.2° | 0.1° |
| C3 | C4 | C5 | N3 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | N4 | 179.5° | 180.0° |
| C3 | C4 | N3 | C8 | 179.5° | 180.0° |
| C3 | C4 | N3 | HN3 | 2.7° | 0.0° |
| HC3 | C3 | C4 | C5 | 180.0° | 180.0° |
| HC3 | C3 | C4 | N3 | 1.3° | 0.0° |
| C4 | C5 | C6 | N4 | 179.8° | 179.6° |
| C4 | C5 | C6 | HC6 | 179.5° | 179.6° |
| C5 | C4 | N3 | C8 | 0.6° | 0.0° |
| C5 | C4 | N3 | HN3 | 178.4° | 180.0° |
| C4 | C5 | N4 | C8 | 0.2° | 0.0° |
| N3 | C4 | C5 | C6 | 179.7° | 179.7° |
| N3 | C4 | C5 | N4 | 0.5° | 0.0° |
| C4 | N3 | C8 | HN3 | 178.0° | 180.0° |
| C4 | N3 | C8 | N4 | 0.5° | 0.0° |
| C4 | N3 | C8 | C1' | 177.7° | 180.0° |
| C6 | C5 | N4 | C8 | 180.0° | 179.7° |
| N4 | C5 | C6 | HC6 | 0.4° | 0.0° |
| C5 | N4 | C8 | N3 | 0.2° | 0.0° |
| C5 | N4 | C8 | C1' | 177.4° | 180.0° |
| C7 | N1 | HH11 | HH12 | 179.5° | 179.9° |
| N1 | C7 | N2 | HH21 | 178.6° | 179.9° |
| N1 | C7 | N2 | HH22 | 3.4° | 0.3° |
| N2 | C7 | N1 | HH11 | 178.9° | 0.1° |
| N2 | C7 | N1 | HH12 | 0.6° | 180.0° |
| C7 | N2 | HH21 | HH22 | 178.2° | 179.7° |
| N3 | C8 | N4 | C1' | 177.2° | 179.9° |
| N3 | C8 | C1' | C2' | 176.2° | 140.3° |
| N3 | C8 | C1' | C6' | 4.2° | 40.0° |
| HN3 | N3 | C8 | N4 | 178.5° | 180.0° |
| HN3 | N3 | C8 | C1' | 4.3° | 0.1° |
| N4 | C8 | C1' | C2' | 0.9° | 39.8° |
| N4 | C8 | C1' | C6' | 178.8° | 139.9° |
| C8 | C1' | C2' | C6' | 179.7° | 179.7° |
| C8 | C1' | C2' | C3' | 179.9° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.0° | 0.0° |
| C8 | C1' | C6' | C5' | 179.9° | 179.8° |
| C8 | C1' | C6' | O6' | 0.4° | 0.2° |
| C1' | C2' | C3' | HC2' | 179.9° | 180.0° |
| C1' | C2' | C3' | CV' | 178.8° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C2' | C1' | C6' | C5' | 0.2° | 0.4° |
| C2' | C1' | C6' | O6' | 179.9° | 179.9° |
| C6' | C1' | C2' | C3' | 0.2° | 0.3° |
| C6' | C1' | C2' | HC2' | 179.7° | 179.7° |
| C1' | C6' | C5' | C4' | 0.2° | 0.4° |
| C1' | C6' | C5' | O6' | 179.7° | 179.6° |
| C1' | C6' | C5' | C1B | 179.9° | 179.8° |
| C2' | C3' | CV' | C4' | 179.0° | 180.0° |
| C2' | C3' | CV' | CW' | 79.5° | 90.0° |
| C2' | C3' | CV' | H31A | 157.7° | 150.0° |
| C2' | C3' | CV' | H31B | 43.3° | 30.0° |
| C2' | C3' | C4' | C5' | 0.2° | 0.0° |
| C2' | C3' | C4' | HC4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | CV' | 1.3° | 0.0° |
| HC2' | C2' | C3' | C4' | 179.7° | 180.0° |
| C3' | CV' | CW' | H31A | 121.9° | 119.9° |
| C3' | CV' | CW' | H31B | 121.3° | 120.0° |
| C3' | CV' | H31A | H31B | 116.2° | 120.0° |
| C3' | CV' | CW' | NX' | 165.6° | 180.0° |
| C3' | CV' | CW' | H32A | 43.3° | 60.0° |
| C3' | CV' | CW' | H32B | 74.1° | 60.0° |
| CV' | C3' | C4' | C5' | 178.9° | 180.0° |
| CV' | C3' | C4' | HC4' | 1.1° | 0.0° |
| C4' | C3' | CV' | CW' | 101.5° | 90.0° |
| C4' | C3' | CV' | H31A | 21.3° | 30.0° |
| C4' | C3' | CV' | H31B | 135.8° | 150.0° |
| C3' | C4' | C5' | HC4' | 179.9° | 180.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.2° |
| C3' | C4' | C5' | C1B | 179.9° | 180.0° |
| CW' | CV' | H31A | H31B | 120.1° | 120.0° |
| CV' | CW' | NX' | H32A | 122.7° | 120.0° |
| CV' | CW' | NX' | H32B | 120.1° | 120.0° |
| CV' | CW' | H32A | H32B | 119.2° | 120.0° |
| CV' | CW' | NX' | H33A | 101.9° | 60.0° |
| CV' | CW' | NX' | H33B | 136.4° | 60.0° |
| CV' | CW' | NX' | H33C | 17.3° | 180.0° |
| H31A | CV' | CW' | NX' | 72.5° | 60.0° |
| H31A | CV' | CW' | H32A | 165.1° | 180.0° |
| H31A | CV' | CW' | H32B | 47.8° | 60.0° |
| H31B | CV' | CW' | NX' | 44.3° | 60.0° |
| H31B | CV' | CW' | H32A | 78.0° | 60.0° |
| H31B | CV' | CW' | H32B | 164.6° | 180.0° |
| NX' | CW' | H32A | H32B | 119.3° | 120.0° |
| CW' | NX' | H33A | H33B | 124.3° | 120.0° |
| CW' | NX' | H33A | H33C | 119.6° | 120.0° |
| CW' | NX' | H33B | H33C | 119.3° | 120.0° |
| H32A | CW' | NX' | H33A | 20.8° | 180.0° |
| H32A | CW' | NX' | H33B | 100.9° | 60.0° |
| H32A | CW' | NX' | H33C | 140.0° | 60.0° |
| H32B | CW' | NX' | H33A | 138.0° | 60.0° |
| H32B | CW' | NX' | H33B | 16.3° | 180.0° |
| H32B | CW' | NX' | H33C | 102.7° | 60.0° |
| H33A | NX' | H33B | H33C | 116.1° | 119.9° |
| C4' | C5' | C6' | C1B | 179.9° | 179.8° |
| C4' | C5' | C6' | O6' | 179.9° | 180.0° |
| C4' | C5' | C1B | C2B | 117.8° | 130.0° |
| C4' | C5' | C1B | C6B | 61.1° | 50.2° |
| HC4' | C4' | C5' | C6' | 179.9° | 179.8° |
| HC4' | C4' | C5' | C1B | 0.0° | 0.0° |
| C6' | C5' | C1B | C2B | 62.3° | 49.8° |
| C6' | C5' | C1B | C6B | 118.9° | 130.0° |
| C1B | C5' | C6' | O6' | 0.2° | 0.2° |
| C5' | C1B | C2B | C6B | 178.9° | 179.8° |
| C5' | C1B | C2B | C3B | 178.5° | 180.0° |
| C5' | C1B | C2B | H2B | 1.5° | 0.0° |
| C5' | C1B | C6B | C5B | 178.4° | 179.7° |
| C5' | C1B | C6B | H6B | 1.1° | 0.2° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 0.2° | 0.0° |
| C1B | C2B | C3B | H3B | 179.7° | 180.0° |
| C2B | C1B | C6B | C5B | 0.5° | 0.6° |
| C2B | C1B | C6B | H6B | 180.0° | 180.0° |
| C6B | C1B | C2B | C3B | 0.3° | 0.2° |
| C6B | C1B | C2B | H2B | 179.6° | 179.8° |
| C1B | C6B | C5B | C4B | 0.4° | 0.6° |
| C1B | C6B | C5B | H6B | 179.5° | 179.5° |
| C1B | C6B | C5B | H5B | 179.8° | 179.7° |
| C2B | C3B | C4B | H3B | 179.9° | 180.0° |
| C2B | C3B | C4B | C5B | 0.1° | 0.0° |
| C2B | C3B | C4B | H4B | 179.8° | 180.0° |
| H2B | C2B | C3B | C4B | 179.8° | 179.9° |
| H2B | C2B | C3B | H3B | 0.3° | 0.0° |
| C3B | C4B | C5B | H4B | 179.7° | 180.0° |
| C3B | C4B | C5B | C6B | 0.2° | 0.3° |
| C3B | C4B | C5B | H5B | 180.0° | 180.0° |
| H3B | C3B | C4B | C5B | 179.8° | 180.0° |
| H3B | C3B | C4B | H4B | 0.1° | 0.0° |
| C4B | C5B | C6B | H5B | 179.8° | 179.7° |
| C4B | C5B | C6B | H6B | 180.0° | 179.9° |
| H4B | C4B | C5B | C6B | 179.9° | 179.7° |
| H4B | C4B | C5B | H5B | 0.3° | 0.0° |
| H5B | C5B | C6B | H6B | 0.2° | 0.3° |
