218
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM2 | C2A | sing | 1.51Å | 1.51Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| C2A | N1A | sing | 1.32Å | 1.35Å | Aromatic |
| C2A | N3A | doub | 1.32Å | 1.36Å | Aromatic |
| N1A | C6A | doub | 1.33Å | 1.37Å | Aromatic |
| C6A | C5A | sing | 1.38Å | 1.42Å | Aromatic |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C5A | C7A | sing | 1.51Å | 1.52Å | |
| C5A | C4A | doub | 1.40Å | 1.44Å | Aromatic |
| C7A | N3 | sing | 1.47Å | 1.51Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | CM6 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.38Å | 1.46Å | Aromatic |
| CM6 | CM7 | sing | 1.53Å | 1.56Å | |
| CM6 | HM61 | sing | 1.09Å | 1.10Å | |
| CM6 | HM62 | sing | 1.09Å | 1.10Å | |
| CM7 | OM7 | sing | 1.43Å | 1.44Å | |
| CM7 | HM71 | sing | 1.09Å | 1.10Å | |
| CM7 | HM72 | sing | 1.09Å | 1.10Å | |
| OM7 | HOM7 | sing | 0.97Å | 0.95Å | |
| C4 | CM4 | sing | 1.51Å | 1.56Å | |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| C4A | N4A | sing | 1.38Å | 1.38Å | |
| C4A | N3A | sing | 1.33Å | 1.38Å | Aromatic |
| N4A | H4A1 | sing | 0.97Å | 1.00Å | |
| N4A | H4A2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | CM2 | HM21 | 109.4° | 109.5° |
| C2A | CM2 | HM22 | 109.4° | 109.5° |
| C2A | CM2 | HM23 | 109.5° | 109.5° |
| CM2 | C2A | N1A | 119.2° | 119.1° |
| CM2 | C2A | N3A | 120.5° | 119.1° |
| HM21 | CM2 | HM22 | 109.5° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM22 | CM2 | HM23 | 109.5° | 109.4° |
| N1A | C2A | N3A | 120.3° | 121.8° |
| C2A | N1A | C6A | 121.8° | 121.0° |
| C2A | N3A | C4A | 121.3° | 120.7° |
| N1A | C6A | C5A | 120.3° | 119.2° |
| N1A | C6A | H6A | 119.8° | 120.4° |
| C5A | C6A | H6A | 119.8° | 120.4° |
| C6A | C5A | C7A | 121.2° | 120.8° |
| C6A | C5A | C4A | 116.6° | 118.3° |
| C7A | C5A | C4A | 122.1° | 120.9° |
| C5A | C7A | N3 | 119.4° | 109.5° |
| C5A | C7A | H7A1 | 104.0° | 109.5° |
| C5A | C7A | H7A2 | 106.3° | 109.5° |
| C5A | C4A | N4A | 120.3° | 120.5° |
| C5A | C4A | N3A | 119.6° | 118.9° |
| N3 | C7A | H7A1 | 104.0° | 109.5° |
| N3 | C7A | H7A2 | 106.3° | 109.5° |
| C7A | N3 | C2 | 118.3° | 119.2° |
| C7A | N3 | C4 | 120.6° | 119.1° |
| H7A1 | C7A | H7A2 | 117.6° | 109.4° |
| C2 | N3 | C4 | 121.1° | 121.7° |
| N3 | C2 | C1 | 121.9° | 120.8° |
| N3 | C2 | H2 | 119.1° | 119.6° |
| N3 | C4 | C5 | 118.5° | 120.7° |
| N3 | C4 | CM4 | 121.7° | 119.6° |
| C1 | C2 | H2 | 119.1° | 119.6° |
| C2 | C1 | C6 | 119.0° | 119.2° |
| C2 | C1 | H1 | 120.5° | 120.4° |
| C6 | C1 | H1 | 120.5° | 120.4° |
| C1 | C6 | C5 | 121.2° | 118.4° |
| C1 | C6 | H6 | 119.4° | 120.8° |
| C5 | C6 | H6 | 119.4° | 120.8° |
| C6 | C5 | CM6 | 118.6° | 120.4° |
| C6 | C5 | C4 | 118.3° | 119.2° |
| CM6 | C5 | C4 | 123.1° | 120.4° |
| C5 | CM6 | CM7 | 109.1° | 109.4° |
| C5 | CM6 | HM61 | 109.7° | 109.5° |
| C5 | CM6 | HM62 | 109.6° | 109.5° |
| C5 | C4 | CM4 | 119.9° | 119.6° |
| CM7 | CM6 | HM61 | 109.7° | 109.5° |
| CM7 | CM6 | HM62 | 109.6° | 109.5° |
| CM6 | CM7 | OM7 | 112.8° | 109.5° |
| CM6 | CM7 | HM71 | 107.6° | 109.5° |
| CM6 | CM7 | HM72 | 108.4° | 109.5° |
| HM61 | CM6 | HM62 | 109.2° | 109.5° |
| OM7 | CM7 | HM71 | 107.7° | 109.4° |
| OM7 | CM7 | HM72 | 108.4° | 109.5° |
| CM7 | OM7 | HOM7 | 109.5° | 106.8° |
| HM71 | CM7 | HM72 | 112.0° | 109.5° |
| C4 | CM4 | HM41 | 109.5° | 109.5° |
| C4 | CM4 | HM42 | 109.4° | 109.4° |
| C4 | CM4 | HM43 | 109.5° | 109.4° |
| HM41 | CM4 | HM42 | 109.5° | 109.5° |
| HM41 | CM4 | HM43 | 109.5° | 109.5° |
| HM42 | CM4 | HM43 | 109.4° | 109.5° |
| N4A | C4A | N3A | 120.1° | 120.6° |
| C4A | N4A | H4A1 | 109.4° | 120.0° |
| C4A | N4A | H4A2 | 109.5° | 120.0° |
| H4A1 | N4A | H4A2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2A | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| C2A | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| CM2 | C2A | N1A | N3A | 179.9° | 179.8° |
| CM2 | C2A | N1A | C6A | 179.7° | 180.0° |
| CM2 | C2A | N3A | C4A | 179.8° | 179.7° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| HM21 | CM2 | C2A | N1A | 160.5° | 90.0° |
| HM21 | CM2 | C2A | N3A | 19.4° | 90.2° |
| HM22 | CM2 | C2A | N1A | 40.6° | 150.0° |
| HM22 | CM2 | C2A | N3A | 139.4° | 29.8° |
| HM23 | CM2 | C2A | N1A | 79.4° | 30.1° |
| HM23 | CM2 | C2A | N3A | 100.6° | 149.8° |
| C2A | N1A | C6A | C5A | 0.3° | 0.0° |
| C2A | N1A | C6A | H6A | 179.7° | 180.0° |
| N1A | C2A | N3A | C4A | 0.3° | 0.5° |
| N3A | C2A | N1A | C6A | 0.4° | 0.2° |
| C2A | N3A | C4A | C5A | 0.2° | 0.5° |
| C2A | N3A | C4A | N4A | 179.9° | 179.8° |
| N1A | C6A | C5A | H6A | 180.0° | 180.0° |
| N1A | C6A | C5A | C7A | 179.7° | 180.0° |
| N1A | C6A | C5A | C4A | 0.2° | 0.0° |
| C6A | C5A | C7A | C4A | 179.4° | 180.0° |
| C6A | C5A | C7A | N3 | 15.4° | 95.0° |
| C6A | C5A | C7A | H7A1 | 130.6° | 25.0° |
| C6A | C5A | C7A | H7A2 | 104.6° | 145.0° |
| C6A | C5A | C4A | N4A | 180.0° | 180.0° |
| C6A | C5A | C4A | N3A | 0.2° | 0.2° |
| H6A | C6A | C5A | C7A | 0.3° | 0.0° |
| H6A | C6A | C5A | C4A | 179.7° | 180.0° |
| C5A | C7A | N3 | H7A1 | 115.2° | 120.1° |
| C5A | C7A | N3 | H7A2 | 120.0° | 120.0° |
| C5A | C7A | H7A1 | H7A2 | 117.2° | 120.0° |
| C5A | C7A | N3 | C2 | 96.0° | 95.2° |
| C5A | C7A | N3 | C4 | 84.6° | 84.6° |
| C7A | C5A | C4A | N4A | 0.6° | 0.0° |
| C7A | C5A | C4A | N3A | 179.6° | 179.7° |
| C4A | C5A | C7A | N3 | 165.2° | 85.0° |
| C4A | C5A | C7A | H7A1 | 50.0° | 154.9° |
| C4A | C5A | C7A | H7A2 | 74.8° | 35.0° |
| C5A | C4A | N4A | N3A | 179.8° | 179.7° |
| C5A | C4A | N4A | H4A1 | 36.9° | 0.1° |
| C5A | C4A | N4A | H4A2 | 83.2° | 180.0° |
| N3 | C7A | H7A1 | H7A2 | 117.2° | 120.0° |
| C7A | N3 | C2 | C4 | 179.4° | 179.7° |
| C7A | N3 | C2 | C1 | 179.4° | 179.9° |
| C7A | N3 | C2 | H2 | 0.6° | 0.0° |
| C7A | N3 | C4 | C5 | 179.2° | 179.8° |
| C7A | N3 | C4 | CM4 | 0.5° | 0.2° |
| H7A1 | C7A | N3 | C2 | 19.2° | 144.7° |
| H7A1 | C7A | N3 | C4 | 160.2° | 35.5° |
| H7A2 | C7A | N3 | C2 | 144.0° | 24.8° |
| H7A2 | C7A | N3 | C4 | 35.4° | 155.5° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.2° | 0.0° |
| N3 | C2 | C1 | H1 | 179.8° | 179.9° |
| C2 | N3 | C4 | C5 | 0.2° | 0.5° |
| C2 | N3 | C4 | CM4 | 179.8° | 179.9° |
| C4 | N3 | C2 | C1 | 0.1° | 0.2° |
| C4 | N3 | C2 | H2 | 179.9° | 179.8° |
| N3 | C4 | C5 | C6 | 0.2° | 0.5° |
| N3 | C4 | C5 | CM6 | 179.3° | 179.8° |
| N3 | C4 | C5 | CM4 | 179.7° | 179.6° |
| N3 | C4 | CM4 | HM41 | 28.5° | 85.0° |
| N3 | C4 | CM4 | HM42 | 91.5° | 35.0° |
| N3 | C4 | CM4 | HM43 | 148.5° | 155.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| H2 | C2 | C1 | C6 | 179.8° | 180.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | CM6 | 179.4° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| H1 | C1 | C6 | C5 | 179.9° | 179.9° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C6 | C5 | CM6 | C4 | 179.5° | 179.7° |
| C6 | C5 | CM6 | CM7 | 77.8° | 95.0° |
| C6 | C5 | CM6 | HM61 | 162.1° | 24.9° |
| C6 | C5 | CM6 | HM62 | 42.2° | 144.9° |
| C6 | C5 | C4 | CM4 | 179.9° | 179.9° |
| H6 | C6 | C5 | CM6 | 0.6° | 0.2° |
| H6 | C6 | C5 | C4 | 179.9° | 179.8° |
| C5 | CM6 | CM7 | HM61 | 120.2° | 120.0° |
| C5 | CM6 | CM7 | HM62 | 120.0° | 120.0° |
| C5 | CM6 | HM61 | HM62 | 120.1° | 120.0° |
| C5 | CM6 | CM7 | OM7 | 60.6° | 180.0° |
| C5 | CM6 | CM7 | HM71 | 179.1° | 60.0° |
| C5 | CM6 | CM7 | HM72 | 59.5° | 60.0° |
| CM6 | C5 | C4 | CM4 | 0.4° | 0.3° |
| C4 | C5 | CM6 | CM7 | 101.7° | 85.3° |
| C4 | C5 | CM6 | HM61 | 18.4° | 154.7° |
| C4 | C5 | CM6 | HM62 | 138.3° | 34.7° |
| C5 | C4 | CM4 | HM41 | 151.2° | 95.5° |
| C5 | C4 | CM4 | HM42 | 88.8° | 144.5° |
| C5 | C4 | CM4 | HM43 | 31.2° | 24.5° |
| CM7 | CM6 | HM61 | HM62 | 120.1° | 120.0° |
| CM6 | CM7 | OM7 | HM71 | 118.6° | 120.0° |
| CM6 | CM7 | OM7 | HM72 | 120.0° | 120.0° |
| CM6 | CM7 | HM71 | HM72 | 119.1° | 120.0° |
| CM6 | CM7 | OM7 | HOM7 | 97.5° | 179.9° |
| HM61 | CM6 | CM7 | OM7 | 59.6° | 60.0° |
| HM61 | CM6 | CM7 | HM71 | 59.0° | 180.0° |
| HM61 | CM6 | CM7 | HM72 | 179.6° | 60.0° |
| HM62 | CM6 | CM7 | OM7 | 179.4° | 60.0° |
| HM62 | CM6 | CM7 | HM71 | 60.9° | 60.0° |
| HM62 | CM6 | CM7 | HM72 | 60.5° | 180.0° |
| OM7 | CM7 | HM71 | HM72 | 119.1° | 120.0° |
| HM71 | CM7 | OM7 | HOM7 | 143.9° | 60.0° |
| HM72 | CM7 | OM7 | HOM7 | 22.5° | 60.0° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 119.9° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 119.9° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 119.9° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 120.1° |
| C4A | N4A | H4A1 | H4A2 | 120.1° | 179.9° |
| N3A | C4A | N4A | H4A1 | 143.3° | 179.8° |
| N3A | C4A | N4A | H4A2 | 96.6° | 0.3° |
