CR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| C2 | F2 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | 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 | 1.40Å | 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 | 0.99Å | |
| 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 | 1.42Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | 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 | 1.40Å | Aromatic |
| C4' | HC4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.39Å | 1.42Å | Aromatic |
| C5' | O5' | sing | 1.36Å | 1.40Å | |
| C6' | O6' | sing | 1.36Å | 1.39Å | |
| O5' | C6B | sing | 1.43Å | 1.44Å | |
| C1B | C2B | sing | 1.53Å | 1.58Å | |
| C1B | C6B | sing | 1.53Å | 1.55Å | |
| C1B | C1A | sing | 1.53Å | 1.51Å | |
| C1B | H1B | sing | 1.09Å | 1.08Å | |
| C2B | C3B | sing | 1.53Å | 1.52Å | |
| C2B | H2A | sing | 1.09Å | 1.08Å | |
| C2B | H2B | sing | 1.09Å | 1.08Å | |
| C3B | C4B | sing | 1.53Å | 1.56Å | |
| C3B | H3A | sing | 1.09Å | 1.08Å | |
| C3B | H3B | sing | 1.09Å | 1.08Å | |
| C4B | C5B | sing | 1.53Å | 1.56Å | |
| C4B | H4A | sing | 1.09Å | 1.08Å | |
| C4B | H4B | sing | 1.09Å | 1.08Å | |
| C5B | C6B | sing | 1.53Å | 1.54Å | |
| C5B | H5A | sing | 1.09Å | 1.08Å | |
| C5B | H5B | sing | 1.09Å | 1.08Å | |
| C6B | H6B | sing | 1.09Å | 1.08Å | |
| C1A | H1AA | sing | 1.09Å | 1.08Å | |
| C1A | H1AB | sing | 1.09Å | 1.08Å | |
| C1A | H1AC | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.2° |
| C2 | C1 | C7 | 121.0° | 119.9° |
| C1 | C2 | F2 | 120.9° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.3° |
| C6 | C1 | C7 | 120.1° | 119.9° |
| C1 | C6 | C5 | 119.2° | 119.7° |
| C1 | C6 | HC6 | 120.5° | 120.1° |
| C1 | C7 | N1 | 121.2° | 120.0° |
| C1 | C7 | N2 | 117.8° | 120.0° |
| F2 | C2 | C3 | 118.5° | 119.8° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C2 | C3 | HC3 | 121.7° | 120.0° |
| C4 | C3 | HC3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 122.8° | 120.2° |
| C3 | C4 | N3 | 132.1° | 133.7° |
| C5 | C4 | N3 | 105.1° | 106.2° |
| C4 | C5 | C6 | 120.4° | 119.7° |
| C4 | C5 | N4 | 113.2° | 107.2° |
| C4 | N3 | C8 | 107.6° | 107.3° |
| C4 | N3 | HN3 | 129.7° | 126.3° |
| C6 | C5 | N4 | 126.3° | 133.2° |
| C5 | C6 | HC6 | 120.3° | 120.2° |
| C5 | N4 | C8 | 100.1° | 109.6° |
| N1 | C7 | N2 | 121.0° | 120.0° |
| C7 | N1 | HH11 | 117.3° | 120.0° |
| C7 | N1 | HH12 | 126.7° | 120.0° |
| C7 | N2 | HH21 | 120.4° | 120.0° |
| C7 | N2 | HH22 | 122.9° | 120.0° |
| HH11 | N1 | HH12 | 116.0° | 120.0° |
| HH21 | N2 | HH22 | 116.6° | 120.0° |
| C8 | N3 | HN3 | 122.6° | 126.4° |
| N3 | C8 | N4 | 114.0° | 109.8° |
| N3 | C8 | C1' | 121.9° | 125.1° |
| N4 | C8 | C1' | 124.0° | 125.1° |
| C8 | C1' | C2' | 119.8° | 120.2° |
| C8 | C1' | C6' | 121.6° | 120.2° |
| C2' | C1' | C6' | 118.6° | 119.7° |
| C1' | C2' | C3' | 120.9° | 120.0° |
| C1' | C2' | HC2' | 120.1° | 120.0° |
| C1' | C6' | C5' | 120.3° | 119.7° |
| C1' | C6' | O6' | 118.7° | 120.2° |
| C3' | C2' | HC2' | 119.1° | 120.0° |
| C2' | C3' | C4' | 120.1° | 120.3° |
| C2' | C3' | HC3' | 120.4° | 119.9° |
| C4' | C3' | HC3' | 119.5° | 119.8° |
| C3' | C4' | C5' | 121.4° | 120.3° |
| C3' | C4' | HC4' | 118.5° | 119.9° |
| C5' | C4' | HC4' | 120.0° | 119.8° |
| C4' | C5' | C6' | 118.7° | 119.9° |
| C4' | C5' | O5' | 118.2° | 120.0° |
| C6' | C5' | O5' | 123.1° | 120.0° |
| C5' | C6' | O6' | 121.0° | 120.1° |
| C5' | O5' | C6B | 125.0° | 106.8° |
| O5' | C6B | C1B | 111.3° | 109.5° |
| O5' | C6B | C5B | 107.4° | 109.5° |
| O5' | C6B | H6B | 110.4° | 109.5° |
| C2B | C1B | C6B | 112.0° | 109.5° |
| C2B | C1B | C1A | 106.3° | 109.5° |
| C2B | C1B | H1B | 109.0° | 109.5° |
| C1B | C2B | C3B | 111.0° | 109.5° |
| C1B | C2B | H2A | 110.6° | 109.4° |
| C1B | C2B | H2B | 110.7° | 109.4° |
| C6B | C1B | C1A | 108.5° | 109.5° |
| C6B | C1B | H1B | 110.3° | 109.5° |
| C1B | C6B | C5B | 106.7° | 109.5° |
| C1B | C6B | H6B | 109.5° | 109.5° |
| C1A | C1B | H1B | 110.9° | 109.5° |
| C1B | C1A | H1AA | 111.3° | 109.5° |
| C1B | C1A | H1AB | 109.9° | 109.5° |
| C1B | C1A | H1AC | 108.4° | 109.5° |
| C3B | C2B | H2A | 107.3° | 109.5° |
| C3B | C2B | H2B | 109.0° | 109.5° |
| C2B | C3B | C4B | 109.0° | 109.5° |
| C2B | C3B | H3A | 109.1° | 109.5° |
| C2B | C3B | H3B | 110.5° | 109.5° |
| H2A | C2B | H2B | 108.1° | 109.5° |
| C4B | C3B | H3A | 109.1° | 109.5° |
| C4B | C3B | H3B | 110.7° | 109.5° |
| C3B | C4B | C5B | 110.9° | 109.5° |
| C3B | C4B | H4A | 110.5° | 109.5° |
| C3B | C4B | H4B | 108.3° | 109.5° |
| H3A | C3B | H3B | 108.4° | 109.5° |
| C5B | C4B | H4A | 110.2° | 109.5° |
| C5B | C4B | H4B | 109.8° | 109.5° |
| C4B | C5B | C6B | 105.7° | 109.5° |
| C4B | C5B | H5A | 109.5° | 109.5° |
| C4B | C5B | H5B | 110.2° | 109.5° |
| H4A | C4B | H4B | 107.1° | 109.4° |
| C6B | C5B | H5A | 110.2° | 109.4° |
| C6B | C5B | H5B | 111.6° | 109.5° |
| C5B | C6B | H6B | 111.4° | 109.4° |
| H5A | C5B | H5B | 109.5° | 109.4° |
| H1AA | C1A | H1AB | 109.6° | 109.4° |
| H1AA | C1A | H1AC | 109.1° | 109.5° |
| H1AB | C1A | H1AC | 108.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.6° | 179.9° |
| C1 | C2 | F2 | C3 | 178.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | HC3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | HC6 | 179.9° | 179.9° |
| C2 | C1 | C7 | N1 | 154.2° | 58.2° |
| C2 | C1 | C7 | N2 | 26.3° | 121.8° |
| C6 | C1 | C2 | F2 | 178.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | HC6 | 179.8° | 180.0° |
| C1 | C6 | C5 | N4 | 179.8° | 179.6° |
| C6 | C1 | C7 | N1 | 26.2° | 121.7° |
| C6 | C1 | C7 | N2 | 153.4° | 58.3° |
| C7 | C1 | C2 | F2 | 2.0° | 0.1° |
| C7 | C1 | C2 | C3 | 179.4° | 180.0° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C7 | C1 | C6 | HC6 | 0.5° | 0.0° |
| C1 | C7 | N1 | N2 | 179.5° | 179.9° |
| C1 | C7 | N1 | HH11 | 3.6° | 0.1° |
| C1 | C7 | N1 | HH12 | 179.5° | 180.0° |
| C1 | C7 | N2 | HH21 | 4.1° | 173.5° |
| C1 | C7 | N2 | HH22 | 179.2° | 6.5° |
| F2 | C2 | C3 | C4 | 178.1° | 180.0° |
| F2 | C2 | C3 | HC3 | 1.8° | 0.0° |
| C2 | C3 | C4 | HC3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | N3 | 179.7° | 180.0° |
| C3 | C4 | C5 | N3 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | N4 | 179.5° | 179.7° |
| C3 | C4 | N3 | C8 | 179.3° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.8° | 0.0° |
| HC3 | C3 | C4 | C5 | 179.5° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.4° | 0.0° |
| C4 | C5 | C6 | N4 | 179.6° | 179.6° |
| C4 | C5 | C6 | HC6 | 179.9° | 180.0° |
| C5 | C4 | N3 | C8 | 0.0° | 0.0° |
| C5 | C4 | N3 | HN3 | 179.9° | 180.0° |
| C4 | C5 | N4 | C8 | 0.2° | 0.5° |
| N3 | C4 | C5 | C6 | 179.5° | 180.0° |
| N3 | C4 | C5 | N4 | 0.1° | 0.3° |
| C4 | N3 | C8 | HN3 | 179.9° | 180.0° |
| C4 | N3 | C8 | N4 | 0.1° | 0.3° |
| C4 | N3 | C8 | C1' | 177.1° | 180.0° |
| C6 | C5 | N4 | C8 | 179.5° | 179.9° |
| N4 | C5 | C6 | HC6 | 0.5° | 0.4° |
| C5 | N4 | C8 | N3 | 0.1° | 0.5° |
| C5 | N4 | C8 | C1' | 177.1° | 179.8° |
| C7 | N1 | HH11 | HH12 | 177.2° | 179.9° |
| N1 | C7 | N2 | HH21 | 175.4° | 6.4° |
| N1 | C7 | N2 | HH22 | 1.2° | 173.6° |
| N2 | C7 | N1 | HH11 | 175.9° | 180.0° |
| N2 | C7 | N1 | HH12 | 1.0° | 0.1° |
| C7 | N2 | HH21 | HH22 | 176.9° | 180.0° |
| N3 | C8 | N4 | C1' | 177.0° | 179.7° |
| N3 | C8 | C1' | C2' | 174.7° | 40.0° |
| N3 | C8 | C1' | C6' | 5.4° | 139.7° |
| HN3 | N3 | C8 | N4 | 179.9° | 179.7° |
| HN3 | N3 | C8 | C1' | 2.8° | 0.0° |
| N4 | C8 | C1' | C2' | 2.1° | 140.3° |
| N4 | C8 | C1' | C6' | 177.8° | 39.9° |
| C8 | C1' | C2' | C6' | 179.9° | 179.8° |
| C8 | C1' | C2' | C3' | 179.9° | 180.0° |
| C8 | C1' | C2' | HC2' | 0.1° | 0.0° |
| C8 | C1' | C6' | C5' | 179.8° | 179.7° |
| C8 | C1' | C6' | O6' | 0.3° | 0.2° |
| C1' | C2' | C3' | HC2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C1' | C2' | C3' | HC3' | 179.9° | 180.0° |
| C2' | C1' | C6' | C5' | 0.3° | 0.5° |
| C2' | C1' | C6' | O6' | 179.8° | 180.0° |
| C6' | C1' | C2' | C3' | 0.2° | 0.3° |
| C6' | C1' | C2' | HC2' | 179.8° | 179.7° |
| C1' | C6' | C5' | C4' | 0.2° | 0.5° |
| C1' | C6' | C5' | O6' | 179.6° | 179.5° |
| C1' | C6' | C5' | O5' | 179.4° | 179.7° |
| C2' | C3' | C4' | HC3' | 179.9° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.0° |
| C2' | C3' | C4' | HC4' | 179.8° | 179.9° |
| HC2' | C2' | C3' | C4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.0° | 0.0° |
| C3' | C4' | C5' | HC4' | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 0.2° | 0.3° |
| C3' | C4' | C5' | O5' | 179.4° | 180.0° |
| HC3' | C3' | C4' | C5' | 180.0° | 180.0° |
| HC3' | C3' | C4' | HC4' | 0.1° | 0.0° |
| C4' | C5' | C6' | O5' | 179.6° | 179.7° |
| C4' | C5' | C6' | O6' | 179.8° | 180.0° |
| C4' | C5' | O5' | C6B | 43.2° | 6.5° |
| HC4' | C4' | C5' | C6' | 179.8° | 179.8° |
| HC4' | C4' | C5' | O5' | 0.6° | 0.1° |
| C6' | C5' | O5' | C6B | 137.2° | 173.2° |
| O5' | C5' | C6' | O6' | 0.2° | 0.3° |
| C5' | O5' | C6B | C1B | 162.1° | 157.7° |
| C5' | O5' | C6B | C5B | 81.5° | 82.2° |
| C5' | O5' | C6B | H6B | 40.2° | 37.7° |
| O5' | C6B | C1B | C2B | 177.9° | 180.0° |
| O5' | C6B | C1B | C5B | 116.8° | 120.1° |
| O5' | C6B | C1B | H6B | 122.4° | 120.0° |
| O5' | C6B | C1B | C1A | 65.2° | 60.0° |
| O5' | C6B | C1B | H1B | 56.5° | 60.0° |
| O5' | C6B | C5B | C4B | 174.8° | 180.0° |
| O5' | C6B | C5B | H6B | 121.0° | 120.0° |
| O5' | C6B | C5B | H5A | 56.6° | 60.0° |
| O5' | C6B | C5B | H5B | 65.4° | 59.9° |
| C2B | C1B | C6B | C1A | 116.9° | 120.0° |
| C2B | C1B | C6B | H1B | 121.5° | 120.0° |
| C2B | C1B | C1A | H1B | 118.3° | 120.0° |
| C1B | C2B | C3B | H2A | 121.0° | 120.0° |
| C1B | C2B | C3B | H2B | 122.1° | 119.9° |
| C1B | C2B | H2A | H2B | 121.4° | 120.0° |
| C1B | C2B | C3B | C4B | 51.7° | 60.0° |
| C1B | C2B | C3B | H3A | 170.8° | 60.0° |
| C1B | C2B | C3B | H3B | 70.2° | 180.0° |
| C2B | C1B | C6B | C5B | 61.1° | 59.9° |
| C2B | C1B | C6B | H6B | 59.7° | 60.0° |
| C2B | C1B | C1A | H1AA | 177.6° | 60.0° |
| C2B | C1B | C1A | H1AB | 56.1° | 180.0° |
| C2B | C1B | C1A | H1AC | 62.3° | 60.0° |
| C6B | C1B | C1A | H1B | 121.2° | 120.0° |
| C6B | C1B | C2B | C3B | 54.4° | 60.0° |
| C6B | C1B | C2B | H2A | 173.4° | 180.0° |
| C6B | C1B | C2B | H2B | 66.8° | 60.0° |
| C1B | C6B | C5B | C4B | 65.8° | 59.9° |
| C1B | C6B | C5B | H6B | 119.5° | 120.0° |
| C1B | C6B | C5B | H5A | 176.0° | 60.0° |
| C1B | C6B | C5B | H5B | 54.1° | 180.0° |
| C6B | C1B | C1A | H1AA | 57.1° | 180.0° |
| C6B | C1B | C1A | H1AB | 64.4° | 60.0° |
| C6B | C1B | C1A | H1AC | 177.1° | 60.0° |
| C1A | C1B | C2B | C3B | 172.6° | 180.0° |
| C1A | C1B | C2B | H2A | 68.4° | 60.0° |
| C1A | C1B | C2B | H2B | 51.5° | 60.0° |
| C1A | C1B | C6B | C5B | 178.0° | 180.0° |
| C1A | C1B | C6B | H6B | 57.3° | 60.0° |
| C1B | C1A | H1AA | H1AB | 121.8° | 120.0° |
| C1B | C1A | H1AA | H1AC | 119.6° | 120.1° |
| C1B | C1A | H1AB | H1AC | 118.4° | 120.0° |
| H1B | C1B | C2B | C3B | 67.8° | 60.0° |
| H1B | C1B | C2B | H2A | 51.2° | 60.0° |
| H1B | C1B | C2B | H2B | 171.0° | 180.0° |
| H1B | C1B | C6B | C5B | 60.4° | 60.1° |
| H1B | C1B | C6B | H6B | 178.9° | 180.0° |
| H1B | C1B | C1A | H1AA | 64.1° | 60.0° |
| H1B | C1B | C1A | H1AB | 174.3° | 60.0° |
| H1B | C1B | C1A | H1AC | 55.9° | 180.0° |
| C3B | C2B | H2A | H2B | 117.4° | 120.1° |
| C2B | C3B | C4B | H3A | 119.1° | 120.0° |
| C2B | C3B | C4B | H3B | 121.8° | 120.0° |
| C2B | C3B | H3A | H3B | 120.4° | 120.0° |
| C2B | C3B | C4B | C5B | 60.2° | 60.0° |
| C2B | C3B | C4B | H4A | 177.3° | 180.0° |
| C2B | C3B | C4B | H4B | 60.3° | 60.0° |
| H2A | C2B | C3B | C4B | 172.7° | 179.9° |
| H2A | C2B | C3B | H3A | 68.2° | 60.0° |
| H2A | C2B | C3B | H3B | 50.9° | 60.1° |
| H2B | C2B | C3B | C4B | 70.4° | 60.0° |
| H2B | C2B | C3B | H3A | 48.6° | 179.9° |
| H2B | C2B | C3B | H3B | 167.7° | 60.0° |
| C4B | C3B | H3A | H3B | 120.6° | 120.0° |
| C3B | C4B | C5B | H4A | 122.7° | 120.1° |
| C3B | C4B | C5B | H4B | 119.6° | 120.0° |
| C3B | C4B | H4A | H4B | 117.7° | 120.0° |
| C3B | C4B | C5B | C6B | 67.5° | 60.0° |
| C3B | C4B | C5B | H5A | 173.8° | 60.0° |
| C3B | C4B | C5B | H5B | 53.2° | 180.0° |
| H3A | C3B | C4B | C5B | 179.3° | 60.0° |
| H3A | C3B | C4B | H4A | 58.2° | 60.1° |
| H3A | C3B | C4B | H4B | 58.8° | 180.0° |
| H3B | C3B | C4B | C5B | 61.6° | 180.0° |
| H3B | C3B | C4B | H4A | 60.9° | 60.0° |
| H3B | C3B | C4B | H4B | 177.9° | 60.0° |
| C5B | C4B | H4A | H4B | 119.4° | 120.0° |
| C4B | C5B | C6B | H5A | 118.2° | 120.0° |
| C4B | C5B | C6B | H5B | 119.9° | 120.1° |
| C4B | C5B | H5A | H5B | 121.0° | 120.0° |
| C4B | C5B | C6B | H6B | 53.7° | 60.0° |
| H4A | C4B | C5B | C6B | 169.8° | 180.0° |
| H4A | C4B | C5B | H5A | 51.1° | 60.1° |
| H4A | C4B | C5B | H5B | 69.5° | 59.9° |
| H4B | C4B | C5B | C6B | 52.0° | 60.0° |
| H4B | C4B | C5B | H5A | 66.6° | 180.0° |
| H4B | C4B | C5B | H5B | 172.8° | 60.0° |
| C6B | C5B | H5A | H5B | 123.1° | 120.0° |
| H5A | C5B | C6B | H6B | 64.5° | 180.0° |
| H5B | C5B | C6B | H6B | 173.6° | 60.1° |
| H1AA | C1A | H1AB | H1AC | 119.0° | 119.9° |
