COR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C1A | sing | 1.51Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | N2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| N2 | HN21 | sing | 1.01Å | 1.02Å | |
| N2 | HN22 | sing | 1.01Å | 1.02Å | |
| C3 | O3 | sing | 1.43Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | N4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| N4 | HN41 | sing | 1.01Å | 1.02Å | |
| N4 | HN42 | sing | 1.01Å | 1.02Å | |
| C5 | C1B | sing | 1.51Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C1A | C2A | doub | 1.38Å | 1.39Å | Aromatic |
| C1A | C6A | sing | 1.38Å | 1.39Å | Aromatic |
| C2A | C3A | sing | 1.38Å | 1.37Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.10Å | |
| C3A | C4A | doub | 1.38Å | 1.39Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.10Å | |
| C4A | C5A | sing | 1.38Å | 1.38Å | Aromatic |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| C5A | C6A | doub | 1.38Å | 1.37Å | Aromatic |
| C5A | H5A | sing | 1.08Å | 1.10Å | |
| C6A | H6A | sing | 1.08Å | 1.10Å | |
| C1B | C2B | doub | 1.38Å | 1.38Å | Aromatic |
| C1B | C6B | sing | 1.38Å | 1.40Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.38Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | doub | 1.38Å | 1.39Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.10Å | |
| C5B | C6B | doub | 1.38Å | 1.38Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | H6B | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C1A | 106.6° | 109.5° |
| C2 | C1 | H11 | 113.3° | 109.5° |
| C2 | C1 | H12 | 113.2° | 109.4° |
| C1 | C2 | N2 | 109.1° | 109.5° |
| C1 | C2 | C3 | 113.6° | 109.4° |
| C1 | C2 | H2 | 111.5° | 109.5° |
| C1A | C1 | H11 | 113.3° | 109.5° |
| C1A | C1 | H12 | 113.3° | 109.5° |
| C1 | C1A | C2A | 119.1° | 120.0° |
| C1 | C1A | C6A | 119.8° | 120.0° |
| H11 | C1 | H12 | 97.2° | 109.5° |
| N2 | C2 | C3 | 119.7° | 109.5° |
| N2 | C2 | H2 | 103.7° | 109.5° |
| C2 | N2 | HN21 | 109.1° | 106.7° |
| C2 | N2 | HN22 | 112.3° | 106.7° |
| C3 | C2 | H2 | 98.1° | 109.5° |
| C2 | C3 | O3 | 102.6° | 109.5° |
| C2 | C3 | C4 | 113.7° | 109.4° |
| C2 | C3 | H3 | 110.8° | 109.5° |
| HN21 | N2 | HN22 | 112.3° | 106.7° |
| O3 | C3 | C4 | 108.1° | 109.4° |
| O3 | C3 | H3 | 116.3° | 109.5° |
| C3 | O3 | HO3 | 102.6° | 106.8° |
| C4 | C3 | H3 | 105.6° | 109.5° |
| C3 | C4 | N4 | 106.0° | 109.4° |
| C3 | C4 | C5 | 116.5° | 109.4° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| N4 | C4 | C5 | 110.4° | 109.5° |
| N4 | C4 | H4 | 113.9° | 109.5° |
| C4 | N4 | HN41 | 106.0° | 106.7° |
| C4 | N4 | HN42 | 113.6° | 106.6° |
| C5 | C4 | H4 | 102.8° | 109.5° |
| C4 | C5 | C1B | 112.7° | 109.4° |
| C4 | C5 | H51 | 111.0° | 109.4° |
| C4 | C5 | H52 | 111.0° | 109.5° |
| HN41 | N4 | HN42 | 113.5° | 106.7° |
| C1B | C5 | H51 | 111.0° | 109.5° |
| C1B | C5 | H52 | 111.0° | 109.5° |
| C5 | C1B | C2B | 119.9° | 120.0° |
| C5 | C1B | C6B | 119.2° | 120.0° |
| H51 | C5 | H52 | 99.3° | 109.5° |
| C2A | C1A | C6A | 120.6° | 120.0° |
| C1A | C2A | C3A | 119.2° | 120.0° |
| C1A | C2A | H2A | 121.0° | 120.0° |
| C1A | C6A | C5A | 119.3° | 120.0° |
| C1A | C6A | H6A | 121.0° | 120.0° |
| C3A | C2A | H2A | 119.8° | 120.0° |
| C2A | C3A | C4A | 120.3° | 120.0° |
| C2A | C3A | H3A | 119.4° | 120.0° |
| C4A | C3A | H3A | 120.2° | 120.1° |
| C3A | C4A | C5A | 120.1° | 120.1° |
| C3A | C4A | H4A | 120.1° | 120.0° |
| C5A | C4A | H4A | 119.7° | 119.9° |
| C4A | C5A | C6A | 120.4° | 119.9° |
| C4A | C5A | H5A | 120.0° | 120.0° |
| C6A | C5A | H5A | 119.7° | 120.0° |
| C5A | C6A | H6A | 119.7° | 120.0° |
| C2B | C1B | C6B | 119.9° | 120.0° |
| C1B | C2B | C3B | 120.0° | 120.0° |
| C1B | C2B | H2B | 120.3° | 120.0° |
| C1B | C6B | C5B | 120.6° | 120.0° |
| C1B | C6B | H6B | 120.5° | 120.0° |
| C3B | C2B | H2B | 119.7° | 120.0° |
| C2B | C3B | C4B | 119.4° | 120.0° |
| C2B | C3B | H3B | 119.8° | 120.0° |
| C4B | C3B | H3B | 120.8° | 120.0° |
| C3B | C4B | C5B | 121.5° | 120.0° |
| C3B | C4B | H4B | 119.5° | 120.0° |
| C5B | C4B | H4B | 118.9° | 120.0° |
| C4B | C5B | C6B | 118.6° | 120.0° |
| C4B | C5B | H5B | 120.9° | 120.0° |
| C6B | C5B | H5B | 120.6° | 120.0° |
| C5B | C6B | H6B | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C1A | H11 | 125.3° | 120.0° |
| C2 | C1 | C1A | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 119.2° | 120.0° |
| C1 | C2 | N2 | C3 | 133.3° | 120.0° |
| C1 | C2 | N2 | H2 | 118.9° | 120.0° |
| C1 | C2 | C3 | H2 | 117.7° | 120.0° |
| C1 | C2 | N2 | HN21 | 180.0° | 59.9° |
| C1 | C2 | N2 | HN22 | 54.8° | 53.8° |
| C1 | C2 | C3 | O3 | 97.0° | 60.0° |
| C1 | C2 | C3 | C4 | 146.5° | 180.0° |
| C1 | C2 | C3 | H3 | 27.7° | 60.0° |
| C2 | C1 | C1A | C2A | 72.7° | 90.0° |
| C2 | C1 | C1A | C6A | 99.8° | 90.3° |
| C1A | C1 | H11 | H12 | 119.2° | 120.0° |
| C1A | C1 | C2 | N2 | 60.4° | 60.1° |
| C1A | C1 | C2 | C3 | 163.3° | 180.0° |
| C1A | C1 | C2 | H2 | 53.6° | 60.0° |
| C1 | C1A | C2A | C6A | 172.5° | 179.7° |
| C1 | C1A | C2A | C3A | 171.3° | 180.0° |
| C1 | C1A | C2A | H2A | 8.8° | 0.0° |
| C1 | C1A | C6A | C5A | 171.7° | 179.8° |
| C1 | C1A | C6A | H6A | 8.3° | 0.3° |
| H11 | C1 | C2 | N2 | 64.9° | 60.0° |
| H11 | C1 | C2 | C3 | 71.5° | 60.0° |
| H11 | C1 | C2 | H2 | 178.9° | 180.0° |
| H11 | C1 | C1A | C2A | 162.0° | 30.0° |
| H11 | C1 | C1A | C6A | 25.5° | 149.7° |
| H12 | C1 | C2 | N2 | 174.4° | 180.0° |
| H12 | C1 | C2 | C3 | 38.0° | 60.0° |
| H12 | C1 | C2 | H2 | 71.7° | 60.0° |
| H12 | C1 | C1A | C2A | 52.5° | 150.0° |
| H12 | C1 | C1A | C6A | 135.0° | 29.7° |
| N2 | C2 | C3 | H2 | 110.9° | 120.0° |
| C2 | N2 | HN21 | HN22 | 125.2° | 113.7° |
| N2 | C2 | C3 | O3 | 34.3° | 59.9° |
| N2 | C2 | C3 | C4 | 82.1° | 60.0° |
| N2 | C2 | C3 | H3 | 159.1° | 180.0° |
| C3 | C2 | N2 | HN21 | 46.8° | 60.0° |
| C3 | C2 | N2 | HN22 | 172.0° | 173.8° |
| C2 | C3 | O3 | C4 | 120.4° | 119.9° |
| C2 | C3 | O3 | H3 | 121.1° | 120.1° |
| C2 | C3 | C4 | H3 | 121.7° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | N4 | 115.3° | 60.0° |
| C2 | C3 | C4 | C5 | 121.5° | 180.0° |
| C2 | C3 | C4 | H4 | 6.9° | 60.0° |
| H2 | C2 | N2 | HN21 | 61.1° | 180.0° |
| H2 | C2 | N2 | HN22 | 64.1° | 66.2° |
| H2 | C2 | C3 | O3 | 145.2° | 180.0° |
| H2 | C2 | C3 | C4 | 28.8° | 60.0° |
| H2 | C2 | C3 | H3 | 90.0° | 60.0° |
| O3 | C3 | C4 | H3 | 125.0° | 120.0° |
| O3 | C3 | C4 | N4 | 131.5° | 180.0° |
| O3 | C3 | C4 | C5 | 8.3° | 60.0° |
| O3 | C3 | C4 | H4 | 106.4° | 60.0° |
| C4 | C3 | O3 | HO3 | 59.6° | 60.0° |
| C3 | C4 | N4 | C5 | 127.0° | 120.0° |
| C3 | C4 | N4 | H4 | 118.0° | 120.0° |
| C3 | C4 | C5 | H4 | 117.3° | 120.0° |
| C3 | C4 | N4 | HN41 | 180.0° | 60.0° |
| C3 | C4 | N4 | HN42 | 54.8° | 173.8° |
| C3 | C4 | C5 | C1B | 157.5° | 180.0° |
| C3 | C4 | C5 | H51 | 32.3° | 60.0° |
| C3 | C4 | C5 | H52 | 77.2° | 60.0° |
| H3 | C3 | O3 | HO3 | 58.9° | 180.0° |
| H3 | C3 | C4 | N4 | 6.5° | 60.0° |
| H3 | C3 | C4 | C5 | 116.8° | 60.0° |
| H3 | C3 | C4 | H4 | 128.6° | 180.0° |
| N4 | C4 | C5 | H4 | 121.8° | 120.1° |
| C4 | N4 | HN41 | HN42 | 125.3° | 113.7° |
| N4 | C4 | C5 | C1B | 36.6° | 60.0° |
| N4 | C4 | C5 | H51 | 88.6° | 60.0° |
| N4 | C4 | C5 | H52 | 161.9° | 180.0° |
| C5 | C4 | N4 | HN41 | 53.1° | 59.9° |
| C5 | C4 | N4 | HN42 | 72.2° | 53.8° |
| C4 | C5 | C1B | H51 | 125.2° | 120.0° |
| C4 | C5 | C1B | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.9° | 120.0° |
| C4 | C5 | C1B | C2B | 92.2° | 90.0° |
| C4 | C5 | C1B | C6B | 76.5° | 90.3° |
| H4 | C4 | N4 | HN41 | 62.0° | 180.0° |
| H4 | C4 | N4 | HN42 | 172.7° | 66.3° |
| H4 | C4 | C5 | C1B | 85.2° | 60.1° |
| H4 | C4 | C5 | H51 | 149.6° | 179.9° |
| H4 | C4 | C5 | H52 | 40.0° | 60.0° |
| C1B | C5 | H51 | H52 | 116.9° | 120.1° |
| C5 | C1B | C2B | C6B | 168.6° | 179.6° |
| C5 | C1B | C2B | C3B | 167.2° | 180.0° |
| C5 | C1B | C2B | H2B | 12.8° | 0.1° |
| C5 | C1B | C6B | C5B | 167.1° | 179.8° |
| C5 | C1B | C6B | H6B | 12.9° | 0.3° |
| H51 | C5 | C1B | C2B | 33.0° | 29.9° |
| H51 | C5 | C1B | C6B | 158.3° | 149.7° |
| H52 | C5 | C1B | C2B | 142.5° | 150.0° |
| H52 | C5 | C1B | C6B | 48.8° | 29.7° |
| C1A | C2A | C3A | H2A | 180.0° | 180.0° |
| C1A | C2A | C3A | C4A | 0.7° | 0.1° |
| C1A | C2A | C3A | H3A | 179.3° | 179.9° |
| C2A | C1A | C6A | C5A | 0.7° | 0.6° |
| C2A | C1A | C6A | H6A | 179.3° | 179.9° |
| C6A | C1A | C2A | C3A | 1.2° | 0.3° |
| C6A | C1A | C2A | H2A | 178.8° | 179.7° |
| C1A | C6A | C5A | C4A | 0.3° | 0.5° |
| C1A | C6A | C5A | H6A | 180.0° | 179.5° |
| C1A | C6A | C5A | H5A | 179.7° | 179.7° |
| C2A | C3A | C4A | H3A | 180.0° | 180.0° |
| C2A | C3A | C4A | C5A | 0.3° | 0.0° |
| C2A | C3A | C4A | H4A | 179.7° | 180.0° |
| H2A | C2A | C3A | C4A | 179.3° | 180.0° |
| H2A | C2A | C3A | H3A | 0.7° | 0.1° |
| C3A | C4A | C5A | H4A | 180.0° | 180.0° |
| C3A | C4A | C5A | C6A | 0.8° | 0.3° |
| C3A | C4A | C5A | H5A | 179.2° | 180.0° |
| H3A | C3A | C4A | C5A | 179.7° | 179.9° |
| H3A | C3A | C4A | H4A | 0.3° | 0.0° |
| C4A | C5A | C6A | H5A | 180.0° | 179.7° |
| C4A | C5A | C6A | H6A | 179.7° | 180.0° |
| H4A | C4A | C5A | C6A | 179.2° | 179.8° |
| H4A | C4A | C5A | H5A | 0.8° | 0.1° |
| H5A | C5A | C6A | H6A | 0.3° | 0.3° |
| C1B | C2B | C3B | H2B | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 0.5° | 0.1° |
| C1B | C2B | C3B | H3B | 179.5° | 179.9° |
| C2B | C1B | C6B | C5B | 1.5° | 0.6° |
| C2B | C1B | C6B | H6B | 178.5° | 179.9° |
| C6B | C1B | C2B | C3B | 1.4° | 0.4° |
| C6B | C1B | C2B | H2B | 178.6° | 179.7° |
| C1B | C6B | C5B | C4B | 0.6° | 0.5° |
| C1B | C6B | C5B | H6B | 180.0° | 179.5° |
| C1B | C6B | C5B | H5B | 179.4° | 179.7° |
| C2B | C3B | C4B | H3B | 180.0° | 179.9° |
| C2B | C3B | C4B | C5B | 0.5° | 0.1° |
| C2B | C3B | C4B | H4B | 179.5° | 179.9° |
| H2B | C2B | C3B | C4B | 179.6° | 180.0° |
| H2B | C2B | C3B | H3B | 0.4° | 0.0° |
| C3B | C4B | C5B | H4B | 180.0° | 179.8° |
| C3B | C4B | C5B | C6B | 0.4° | 0.3° |
| C3B | C4B | C5B | H5B | 179.6° | 179.9° |
| H3B | C3B | C4B | C5B | 179.5° | 180.0° |
| H3B | C3B | C4B | H4B | 0.5° | 0.1° |
| C4B | C5B | C6B | H5B | 180.0° | 179.7° |
| C4B | C5B | C6B | H6B | 179.4° | 180.0° |
| H4B | C4B | C5B | C6B | 179.6° | 179.9° |
| H4B | C4B | C5B | H5B | 0.4° | 0.1° |
| H5B | C5B | C6B | H6B | 0.6° | 0.2° |
