CR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | sing | 1.36Å | 1.38Å | 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 | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.28Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | CN4 | sing | 1.46Å | 1.32Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.33Å | 1.31Å | |
| 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 | 1.00Å | |
| N3 | C8 | sing | 1.38Å | 1.30Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.99Å | |
| CN4 | C8 | doub | 1.36Å | 1.34Å | Aromatic |
| CN4 | HCN4 | sing | 1.08Å | 1.03Å | |
| C8 | C1' | sing | 1.48Å | 1.41Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.38Å | Aromatic |
| C3' | HC3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.39Å | 1.39Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | O5' | sing | 1.36Å | 1.39Å | |
| C5' | C6' | doub | 1.39Å | 1.39Å | Aromatic |
| O5' | C2B | sing | 1.43Å | 1.43Å | |
| C6' | O6' | sing | 1.36Å | 1.38Å | |
| C1B | C2B | sing | 1.54Å | 1.53Å | |
| C1B | C5B | sing | 1.54Å | 1.52Å | |
| C1B | H1A | sing | 1.09Å | 1.08Å | |
| C1B | H1B | sing | 1.09Å | 1.08Å | |
| C2B | C3B | sing | 1.54Å | 1.55Å | |
| C2B | H2A | sing | 1.09Å | 1.08Å | |
| C3B | C4B | sing | 1.55Å | 1.53Å | |
| C3B | H3A | sing | 1.09Å | 1.08Å | |
| C3B | H3B | sing | 1.09Å | 1.08Å | |
| C4B | C5B | sing | 1.55Å | 1.52Å | |
| C4B | H4A | sing | 1.09Å | 1.08Å | |
| C4B | H4B | sing | 1.09Å | 1.07Å | |
| C5B | H5A | sing | 1.09Å | 1.08Å | |
| C5B | H5B | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 120.1° |
| C2 | C1 | C7 | 118.6° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.6° |
| C1 | C2 | HC2 | 121.6° | 119.7° |
| C6 | C1 | C7 | 122.7° | 119.9° |
| C1 | C6 | C5 | 118.2° | 119.3° |
| C1 | C6 | HC6 | 121.3° | 120.4° |
| C1 | C7 | N1 | 120.7° | 120.0° |
| C1 | C7 | N2 | 118.5° | 120.0° |
| C3 | C2 | HC2 | 117.4° | 119.7° |
| C2 | C3 | C4 | 118.3° | 120.3° |
| C2 | C3 | HC3 | 121.3° | 119.8° |
| C4 | C3 | HC3 | 120.4° | 119.9° |
| C3 | C4 | C5 | 122.8° | 119.6° |
| C3 | C4 | N3 | 130.6° | 133.0° |
| C5 | C4 | N3 | 106.6° | 107.4° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | CN4 | 111.5° | 106.3° |
| C4 | N3 | C8 | 107.5° | 109.9° |
| C4 | N3 | HN3 | 129.5° | 125.1° |
| C6 | C5 | CN4 | 127.7° | 133.7° |
| C5 | C6 | HC6 | 120.5° | 120.3° |
| C5 | CN4 | C8 | 102.0° | 106.8° |
| C5 | CN4 | HCN4 | 129.0° | 126.6° |
| N1 | C7 | N2 | 120.8° | 119.9° |
| C7 | N1 | HH11 | 119.2° | 120.1° |
| C7 | N1 | HH12 | 125.1° | 119.9° |
| C7 | N2 | HH21 | 120.2° | 120.0° |
| C7 | N2 | HH22 | 122.8° | 120.0° |
| HH11 | N1 | HH12 | 115.6° | 120.0° |
| HH21 | N2 | HH22 | 116.7° | 120.0° |
| C8 | N3 | HN3 | 123.0° | 125.0° |
| N3 | C8 | CN4 | 112.3° | 109.6° |
| N3 | C8 | C1' | 122.2° | 125.2° |
| C8 | CN4 | HCN4 | 129.0° | 126.6° |
| CN4 | C8 | C1' | 125.5° | 125.2° |
| C8 | C1' | C2' | 119.9° | 120.1° |
| C8 | C1' | C6' | 121.8° | 120.2° |
| C2' | C1' | C6' | 118.3° | 119.7° |
| C1' | C2' | C3' | 120.6° | 120.0° |
| C1' | C2' | HC2' | 119.9° | 120.0° |
| C1' | C6' | C5' | 120.7° | 119.7° |
| C1' | C6' | O6' | 122.8° | 120.2° |
| C3' | C2' | HC2' | 119.5° | 120.0° |
| C2' | C3' | C4' | 120.4° | 120.3° |
| C2' | C3' | HC3' | 120.2° | 119.8° |
| C4' | C3' | HC3' | 119.4° | 119.9° |
| C3' | C4' | C5' | 120.1° | 120.3° |
| C3' | C4' | HC4' | 118.8° | 119.8° |
| C5' | C4' | HC4' | 121.1° | 119.9° |
| C4' | C5' | O5' | 122.3° | 120.0° |
| C4' | C5' | C6' | 119.9° | 120.0° |
| O5' | C5' | C6' | 117.7° | 120.0° |
| C5' | O5' | C2B | 126.0° | 106.8° |
| C5' | C6' | O6' | 116.5° | 120.1° |
| O5' | C2B | C1B | 106.9° | 110.0° |
| O5' | C2B | C3B | 107.2° | 110.1° |
| O5' | C2B | H2A | 112.0° | 110.0° |
| C2B | C1B | C5B | 105.5° | 106.6° |
| C2B | C1B | H1A | 111.1° | 110.1° |
| C2B | C1B | H1B | 110.7° | 110.1° |
| C1B | C2B | C3B | 105.6° | 106.6° |
| C1B | C2B | H2A | 112.4° | 110.0° |
| C5B | C1B | H1A | 108.3° | 110.0° |
| C5B | C1B | H1B | 110.6° | 110.0° |
| C1B | C5B | C4B | 105.0° | 104.2° |
| C1B | C5B | H5A | 112.2° | 110.5° |
| C1B | C5B | H5B | 111.1° | 110.5° |
| H1A | C1B | H1B | 110.5° | 110.0° |
| C3B | C2B | H2A | 112.3° | 110.1° |
| C2B | C3B | C4B | 106.7° | 104.2° |
| C2B | C3B | H3A | 110.7° | 110.5° |
| C2B | C3B | H3B | 112.2° | 110.5° |
| C4B | C3B | H3A | 109.5° | 110.5° |
| C4B | C3B | H3B | 109.4° | 110.5° |
| C3B | C4B | C5B | 106.3° | 102.8° |
| C3B | C4B | H4A | 111.1° | 110.8° |
| C3B | C4B | H4B | 109.1° | 110.8° |
| H3A | C3B | H3B | 108.2° | 110.6° |
| C5B | C4B | H4A | 112.2° | 110.8° |
| C5B | C4B | H4B | 109.7° | 110.7° |
| C4B | C5B | H5A | 110.1° | 110.5° |
| C4B | C5B | H5B | 109.0° | 110.5° |
| H4A | C4B | H4B | 108.5° | 110.8° |
| H5A | C5B | H5B | 109.4° | 110.6° |
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 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.7° | 179.6° |
| C2 | C1 | C7 | N1 | 175.7° | 180.0° |
| C2 | C1 | C7 | N2 | 3.6° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.3° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | CN4 | 179.3° | 179.8° |
| C6 | C1 | C7 | N1 | 3.9° | 0.3° |
| C6 | C1 | C7 | N2 | 176.8° | 179.7° |
| C7 | C1 | C2 | C3 | 179.2° | 180.0° |
| C7 | C1 | C2 | HC2 | 1.1° | 0.0° |
| C7 | C1 | C6 | C5 | 179.3° | 179.8° |
| C7 | C1 | C6 | HC6 | 0.7° | 0.1° |
| C1 | C7 | N1 | N2 | 179.3° | 180.0° |
| C1 | C7 | N1 | HH11 | 2.8° | 180.0° |
| C1 | C7 | N1 | HH12 | 178.7° | 0.0° |
| C1 | C7 | N2 | HH21 | 2.6° | 0.0° |
| C1 | C7 | N2 | HH22 | 176.9° | 179.8° |
| 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 | 179.5° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.1° | 0.0° |
| C3 | C4 | C5 | N3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | CN4 | 179.6° | 180.0° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| C3 | C4 | N3 | HN3 | 1.5° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.6° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.6° | 0.0° |
| C4 | C5 | C6 | CN4 | 179.4° | 179.7° |
| C4 | C5 | C6 | HC6 | 179.9° | 179.7° |
| C5 | C4 | N3 | C8 | 0.0° | 0.0° |
| C5 | C4 | N3 | HN3 | 178.7° | 180.0° |
| C4 | C5 | CN4 | C8 | 0.3° | 0.0° |
| C4 | C5 | CN4 | HCN4 | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 179.8° | 179.8° |
| N3 | C4 | C5 | CN4 | 0.2° | 0.0° |
| C4 | N3 | C8 | HN3 | 178.8° | 180.0° |
| C4 | N3 | C8 | CN4 | 0.2° | 0.1° |
| C4 | N3 | C8 | C1' | 178.6° | 180.0° |
| C6 | C5 | CN4 | C8 | 179.8° | 179.7° |
| C6 | C5 | CN4 | HCN4 | 0.2° | 0.2° |
| CN4 | C5 | C6 | HC6 | 0.7° | 0.1° |
| C5 | CN4 | C8 | N3 | 0.3° | 0.1° |
| C5 | CN4 | C8 | HCN4 | 180.0° | 179.9° |
| C5 | CN4 | C8 | C1' | 178.4° | 180.0° |
| C7 | N1 | HH11 | HH12 | 176.3° | 180.0° |
| N1 | C7 | N2 | HH21 | 178.1° | 180.0° |
| N1 | C7 | N2 | HH22 | 3.8° | 0.2° |
| N2 | C7 | N1 | HH11 | 177.9° | 0.0° |
| N2 | C7 | N1 | HH12 | 2.0° | 180.0° |
| C7 | N2 | HH21 | HH22 | 174.6° | 179.7° |
| N3 | C8 | CN4 | C1' | 178.7° | 179.9° |
| N3 | C8 | CN4 | HCN4 | 179.7° | 180.0° |
| N3 | C8 | C1' | C2' | 173.5° | 140.1° |
| N3 | C8 | C1' | C6' | 4.4° | 40.2° |
| HN3 | N3 | C8 | CN4 | 179.0° | 180.0° |
| HN3 | N3 | C8 | C1' | 0.2° | 0.1° |
| CN4 | C8 | C1' | C2' | 5.1° | 40.0° |
| CN4 | C8 | C1' | C6' | 177.0° | 139.7° |
| HCN4 | CN4 | C8 | C1' | 1.6° | 0.1° |
| C8 | C1' | C2' | C6' | 178.0° | 179.7° |
| C8 | C1' | C2' | C3' | 178.0° | 180.0° |
| C8 | C1' | C2' | HC2' | 1.8° | 0.0° |
| C8 | C1' | C6' | C5' | 177.7° | 179.7° |
| C8 | C1' | C6' | O6' | 3.4° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.9° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.1° |
| C1' | C2' | C3' | HC3' | 179.8° | 180.0° |
| C2' | C1' | C6' | C5' | 0.2° | 0.6° |
| C2' | C1' | C6' | O6' | 178.7° | 180.0° |
| C6' | C1' | C2' | C3' | 0.0° | 0.3° |
| C6' | C1' | C2' | HC2' | 179.9° | 179.7° |
| C1' | C6' | C5' | C4' | 0.4° | 0.6° |
| C1' | C6' | C5' | O5' | 178.9° | 179.7° |
| C1' | C6' | C5' | O6' | 179.0° | 179.4° |
| C2' | C3' | C4' | HC3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.1° | 0.1° |
| C2' | C3' | C4' | HC4' | 179.5° | 180.0° |
| HC2' | C2' | C3' | C4' | 179.8° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.3° | 0.1° |
| C3' | C4' | C5' | HC4' | 179.5° | 179.9° |
| C3' | C4' | C5' | O5' | 178.9° | 179.9° |
| C3' | C4' | C5' | C6' | 0.3° | 0.2° |
| HC3' | C3' | C4' | C5' | 180.0° | 180.0° |
| HC3' | C3' | C4' | HC4' | 0.5° | 0.1° |
| C4' | C5' | O5' | C6' | 179.3° | 179.7° |
| C4' | C5' | O5' | C2B | 15.8° | 6.6° |
| C4' | C5' | C6' | O6' | 178.5° | 180.0° |
| HC4' | C4' | C5' | O5' | 0.5° | 0.0° |
| HC4' | C4' | C5' | C6' | 179.8° | 179.7° |
| O5' | C5' | C6' | O6' | 2.2° | 0.3° |
| C5' | O5' | C2B | C1B | 160.8° | 158.3° |
| C5' | O5' | C2B | C3B | 86.3° | 84.6° |
| C5' | O5' | C2B | H2A | 37.3° | 36.9° |
| C6' | C5' | O5' | C2B | 163.5° | 173.1° |
| O5' | C2B | C1B | C3B | 114.0° | 119.3° |
| O5' | C2B | C1B | H2A | 123.3° | 121.4° |
| O5' | C2B | C1B | C5B | 139.5° | 119.3° |
| O5' | C2B | C1B | H1A | 22.3° | 121.4° |
| O5' | C2B | C1B | H1B | 100.8° | 0.0° |
| O5' | C2B | C3B | H2A | 123.4° | 121.4° |
| O5' | C2B | C3B | C4B | 121.6° | 142.9° |
| O5' | C2B | C3B | H3A | 119.3° | 24.2° |
| O5' | C2B | C3B | H3B | 1.8° | 98.4° |
| C2B | C1B | C5B | H1A | 119.0° | 119.3° |
| C2B | C1B | C5B | H1B | 119.7° | 119.3° |
| C2B | C1B | H1A | H1B | 123.2° | 121.4° |
| C1B | C2B | C3B | H2A | 122.8° | 119.3° |
| C1B | C2B | C3B | C4B | 7.8° | 23.6° |
| C1B | C2B | C3B | H3A | 126.9° | 95.1° |
| C1B | C2B | C3B | H3B | 112.0° | 142.3° |
| C2B | C1B | C5B | C4B | 33.6° | 23.6° |
| C2B | C1B | C5B | H5A | 153.2° | 142.3° |
| C2B | C1B | C5B | H5B | 84.0° | 95.0° |
| C5B | C1B | H1A | H1B | 121.3° | 121.4° |
| C5B | C1B | C2B | C3B | 25.5° | 0.0° |
| C5B | C1B | C2B | H2A | 97.2° | 119.3° |
| C1B | C5B | C4B | C3B | 28.6° | 37.9° |
| C1B | C5B | C4B | H5A | 121.0° | 118.7° |
| C1B | C5B | C4B | H5B | 119.1° | 118.7° |
| C1B | C5B | C4B | H4A | 93.0° | 80.4° |
| C1B | C5B | C4B | H4B | 146.4° | 156.3° |
| C1B | C5B | H5A | H5B | 123.7° | 122.7° |
| H1A | C1B | C2B | C3B | 91.7° | 119.3° |
| H1A | C1B | C2B | H2A | 145.6° | 0.1° |
| H1A | C1B | C5B | C4B | 85.4° | 95.7° |
| H1A | C1B | C5B | H5A | 34.2° | 23.0° |
| H1A | C1B | C5B | H5B | 156.9° | 145.7° |
| H1B | C1B | C2B | C3B | 145.2° | 119.3° |
| H1B | C1B | C2B | H2A | 22.5° | 121.4° |
| H1B | C1B | C5B | C4B | 153.3° | 142.9° |
| H1B | C1B | C5B | H5A | 87.0° | 98.4° |
| H1B | C1B | C5B | H5B | 35.7° | 24.3° |
| C2B | C3B | C4B | H3A | 119.9° | 118.7° |
| C2B | C3B | C4B | H3B | 121.6° | 118.6° |
| C2B | C3B | H3A | H3B | 123.4° | 122.6° |
| C2B | C3B | C4B | C5B | 12.7° | 38.0° |
| C2B | C3B | C4B | H4A | 109.6° | 80.4° |
| C2B | C3B | C4B | H4B | 130.9° | 156.2° |
| H2A | C2B | C3B | C4B | 115.0° | 95.7° |
| H2A | C2B | C3B | H3A | 4.1° | 145.6° |
| H2A | C2B | C3B | H3B | 125.2° | 23.0° |
| C4B | C3B | H3A | H3B | 119.2° | 122.7° |
| C3B | C4B | C5B | H4A | 121.6° | 118.3° |
| C3B | C4B | C5B | H4B | 117.8° | 118.3° |
| C3B | C4B | H4A | H4B | 119.9° | 123.4° |
| C3B | C4B | C5B | H5A | 149.6° | 156.6° |
| C3B | C4B | C5B | H5B | 90.4° | 80.7° |
| H3A | C3B | C4B | C5B | 107.2° | 80.7° |
| H3A | C3B | C4B | H4A | 130.5° | 161.0° |
| H3A | C3B | C4B | H4B | 11.0° | 37.6° |
| H3B | C3B | C4B | C5B | 134.3° | 156.6° |
| H3B | C3B | C4B | H4A | 12.0° | 38.3° |
| H3B | C3B | C4B | H4B | 107.5° | 85.1° |
| C5B | C4B | H4A | H4B | 121.3° | 123.3° |
| C4B | C5B | H5A | H5B | 119.7° | 122.6° |
| H4A | C4B | C5B | H5A | 28.0° | 38.3° |
| H4A | C4B | C5B | H5B | 147.9° | 160.9° |
| H4B | C4B | C5B | H5A | 92.6° | 85.0° |
| H4B | C4B | C5B | H5B | 27.3° | 37.6° |
