CR4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| 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 | 1.27Å | 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 | 1.31Å | |
| 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 | 0.99Å | |
| N3 | C8 | sing | 1.37Å | 1.29Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 0.98Å | |
| N4 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C1' | sing | 1.48Å | 1.39Å | Aromatic |
| C1' | C2' | doub | 1.40Å | 1.41Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.43Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | HC3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.38Å | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.39Å | Aromatic |
| C5' | HC5' | sing | 1.08Å | 1.08Å | |
| C6' | O6' | sing | 1.36Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.7° | 120.2° |
| C2 | C1 | C7 | 119.9° | 119.9° |
| C1 | C2 | C3 | 121.2° | 120.5° |
| C1 | C2 | HC2 | 121.1° | 119.8° |
| C6 | C1 | C7 | 121.4° | 119.9° |
| C1 | C6 | C5 | 118.5° | 119.5° |
| C1 | C6 | HC6 | 121.5° | 120.2° |
| C1 | C7 | N1 | 119.8° | 120.0° |
| C1 | C7 | N2 | 119.2° | 120.0° |
| C3 | C2 | HC2 | 117.7° | 119.7° |
| C2 | C3 | C4 | 117.8° | 120.2° |
| C2 | C3 | HC3 | 122.2° | 119.9° |
| C4 | C3 | HC3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 123.5° | 120.1° |
| C3 | C4 | N3 | 130.5° | 133.7° |
| C5 | C4 | N3 | 106.0° | 106.2° |
| C4 | C5 | C6 | 120.4° | 119.5° |
| C4 | C5 | N4 | 112.9° | 107.2° |
| C4 | N3 | C8 | 106.8° | 107.3° |
| C4 | N3 | HN3 | 130.2° | 126.4° |
| C6 | C5 | N4 | 126.8° | 133.3° |
| C5 | C6 | HC6 | 120.0° | 120.2° |
| C5 | N4 | C8 | 99.5° | 109.5° |
| N1 | C7 | N2 | 121.0° | 120.0° |
| C7 | N1 | HH11 | 118.7° | 120.0° |
| C7 | N1 | HH12 | 125.5° | 120.0° |
| C7 | N2 | HH21 | 119.5° | 120.0° |
| C7 | N2 | HH22 | 124.0° | 120.0° |
| HH11 | N1 | HH12 | 115.8° | 120.0° |
| HH21 | N2 | HH22 | 116.5° | 120.0° |
| C8 | N3 | HN3 | 123.1° | 126.3° |
| N3 | C8 | N4 | 114.9° | 109.8° |
| N3 | C8 | C1' | 119.2° | 125.1° |
| N4 | C8 | C1' | 125.8° | 125.1° |
| C8 | C1' | C2' | 118.6° | 120.2° |
| C8 | C1' | C6' | 120.9° | 120.2° |
| C2' | C1' | C6' | 120.6° | 119.6° |
| C1' | C2' | C3' | 120.3° | 120.0° |
| C1' | C2' | HC2' | 120.7° | 120.0° |
| C1' | C6' | C5' | 117.8° | 119.7° |
| C1' | C6' | O6' | 123.4° | 120.1° |
| C3' | C2' | HC2' | 119.0° | 120.0° |
| C2' | C3' | C4' | 119.5° | 120.2° |
| C2' | C3' | HC3' | 120.3° | 119.9° |
| C4' | C3' | HC3' | 120.2° | 119.9° |
| C3' | C4' | C5' | 121.1° | 120.4° |
| C3' | C4' | HC4' | 119.0° | 119.8° |
| C5' | C4' | HC4' | 120.0° | 119.8° |
| C4' | C5' | C6' | 120.8° | 120.1° |
| C4' | C5' | HC5' | 119.2° | 120.0° |
| C6' | C5' | HC5' | 120.0° | 119.9° |
| C5' | C6' | O6' | 118.8° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.5° | 179.8° |
| C1 | C2 | C3 | HC2 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | HC3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | HC6 | 180.0° | 179.6° |
| C2 | C1 | C7 | N1 | 173.6° | 180.0° |
| C2 | C1 | C7 | N2 | 6.6° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | HC2 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | HC6 | 179.8° | 179.9° |
| C1 | C6 | C5 | N4 | 179.9° | 179.8° |
| C6 | C1 | C7 | N1 | 5.9° | 0.2° |
| C6 | C1 | C7 | N2 | 173.8° | 179.7° |
| C7 | C1 | C2 | C3 | 179.4° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.5° | 0.1° |
| C7 | C1 | C6 | C5 | 179.3° | 179.8° |
| C7 | C1 | C6 | HC6 | 0.5° | 0.2° |
| C1 | C7 | N1 | N2 | 179.7° | 179.9° |
| C1 | C7 | N1 | HH11 | 2.2° | 0.1° |
| C1 | C7 | N1 | HH12 | 179.3° | 180.0° |
| C1 | C7 | N2 | HH21 | 1.1° | 180.0° |
| C1 | C7 | N2 | HH22 | 177.4° | 0.2° |
| C2 | C3 | C4 | HC3 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N3 | 179.8° | 179.9° |
| HC2 | C2 | C3 | C4 | 179.8° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.3° | 0.1° |
| C3 | C4 | C5 | N3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | N4 | 179.9° | 180.0° |
| C3 | C4 | N3 | C8 | 180.0° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.5° | 0.1° |
| HC3 | C3 | C4 | C5 | 179.7° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.3° | 0.0° |
| C4 | C5 | C6 | N4 | 179.9° | 179.8° |
| C4 | C5 | C6 | HC6 | 179.8° | 179.6° |
| C5 | C4 | N3 | C8 | 0.1° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.6° | 179.9° |
| C4 | C5 | N4 | C8 | 0.2° | 0.0° |
| N3 | C4 | C5 | C6 | 179.8° | 179.8° |
| N3 | C4 | C5 | N4 | 0.1° | 0.0° |
| C4 | N3 | C8 | HN3 | 179.6° | 179.9° |
| C4 | N3 | C8 | N4 | 0.2° | 0.0° |
| C4 | N3 | C8 | C1' | 177.7° | 180.0° |
| C6 | C5 | N4 | C8 | 179.7° | 179.8° |
| N4 | C5 | C6 | HC6 | 0.0° | 0.2° |
| C5 | N4 | C8 | N3 | 0.2° | 0.0° |
| C5 | N4 | C8 | C1' | 177.5° | 180.0° |
| C7 | N1 | HH11 | HH12 | 178.7° | 179.9° |
| N1 | C7 | N2 | HH21 | 178.6° | 0.1° |
| N1 | C7 | N2 | HH22 | 2.9° | 179.7° |
| N2 | C7 | N1 | HH11 | 178.1° | 180.0° |
| N2 | C7 | N1 | HH12 | 0.5° | 0.1° |
| C7 | N2 | HH21 | HH22 | 178.6° | 179.8° |
| N3 | C8 | N4 | C1' | 177.7° | 180.0° |
| N3 | C8 | C1' | C2' | 164.8° | 140.3° |
| N3 | C8 | C1' | C6' | 15.2° | 40.0° |
| HN3 | N3 | C8 | N4 | 179.8° | 179.9° |
| HN3 | N3 | C8 | C1' | 1.9° | 0.1° |
| N4 | C8 | C1' | C2' | 12.9° | 39.7° |
| N4 | C8 | C1' | C6' | 167.2° | 140.0° |
| C8 | C1' | C2' | C6' | 179.9° | 179.7° |
| C8 | C1' | C2' | C3' | 179.8° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.4° | 0.0° |
| C8 | C1' | C6' | C5' | 179.6° | 179.8° |
| C8 | C1' | C6' | O6' | 1.6° | 0.3° |
| C1' | C2' | C3' | HC2' | 179.8° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.0° |
| C1' | C2' | C3' | HC3' | 179.9° | 180.0° |
| C2' | C1' | C6' | C5' | 0.3° | 0.5° |
| C2' | C1' | C6' | O6' | 178.5° | 180.0° |
| C6' | C1' | C2' | C3' | 0.1° | 0.2° |
| C6' | C1' | C2' | HC2' | 179.7° | 179.7° |
| C1' | C6' | C5' | C4' | 0.4° | 0.5° |
| C1' | C6' | C5' | O6' | 178.8° | 179.4° |
| C1' | C6' | C5' | HC5' | 179.0° | 179.7° |
| C2' | C3' | C4' | HC3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.0° | 0.0° |
| C2' | C3' | C4' | HC4' | 179.6° | 180.0° |
| HC2' | C2' | C3' | C4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.1° | 0.0° |
| C3' | C4' | C5' | HC4' | 179.7° | 180.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.3° |
| C3' | C4' | C5' | HC5' | 179.2° | 180.0° |
| HC3' | C3' | C4' | C5' | 180.0° | 180.0° |
| HC3' | C3' | C4' | HC4' | 0.4° | 0.0° |
| C4' | C5' | C6' | HC5' | 179.4° | 179.7° |
| C4' | C5' | C6' | O6' | 178.5° | 180.0° |
| HC4' | C4' | C5' | C6' | 179.9° | 179.7° |
| HC4' | C4' | C5' | HC5' | 0.5° | 0.0° |
| HC5' | C5' | C6' | O6' | 2.2° | 0.3° |
