A45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.36Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.33Å | 1.42Å | Aromatic |
| C2 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | O5 | sing | 1.35Å | 1.39Å | |
| C4 | C6 | sing | 1.41Å | 1.50Å | Aromatic |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C10 | sing | 1.43Å | 1.50Å | Aromatic |
| N7 | N8 | sing | 1.29Å | 1.45Å | Aromatic |
| N8 | N9 | sing | 1.29Å | 1.47Å | Aromatic |
| N8 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.49Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | O19 | sing | 1.35Å | 1.22Å | |
| C18 | O20 | doub | 1.21Å | 1.32Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 119.1° | 120.0° |
| C2 | N1 | HN12 | 108.8° | 120.0° |
| N1 | C2 | N3 | 119.1° | 118.6° |
| N1 | C2 | N11 | 119.0° | 118.6° |
| HN11 | N1 | HN12 | 108.7° | 119.9° |
| N3 | C2 | N11 | 121.9° | 122.8° |
| C2 | N3 | C4 | 122.1° | 121.6° |
| C2 | N11 | C10 | 121.7° | 120.4° |
| N3 | C4 | O5 | 119.5° | 120.8° |
| N3 | C4 | C6 | 120.1° | 118.4° |
| O5 | C4 | C6 | 120.4° | 120.8° |
| C4 | O5 | HO5 | 119.5° | 106.8° |
| C4 | C6 | N7 | 135.4° | 136.3° |
| C4 | C6 | C10 | 115.6° | 118.2° |
| N7 | C6 | C10 | 109.0° | 105.5° |
| C6 | N7 | N8 | 108.1° | 108.7° |
| C6 | C10 | N9 | 107.9° | 105.4° |
| C6 | C10 | N11 | 118.5° | 118.6° |
| N7 | N8 | N9 | 106.5° | 111.6° |
| N7 | N8 | C12 | 127.1° | 124.2° |
| N9 | N8 | C12 | 126.4° | 124.2° |
| N8 | N9 | C10 | 108.6° | 108.8° |
| N8 | C12 | C13 | 120.1° | 120.0° |
| N8 | C12 | C17 | 120.1° | 120.0° |
| N9 | C10 | N11 | 133.6° | 136.0° |
| C13 | C12 | C17 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C12 | C17 | C16 | 120.3° | 119.8° |
| C12 | C17 | H17 | 119.7° | 120.1° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C15 | C14 | H14 | 119.6° | 119.9° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 119.9° | 119.8° |
| C15 | C16 | C18 | 120.5° | 120.1° |
| C17 | C16 | C18 | 119.6° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.1° |
| C16 | C18 | O19 | 120.4° | 120.0° |
| C16 | C18 | O20 | 120.5° | 120.0° |
| O19 | C18 | O20 | 119.1° | 120.0° |
| C18 | O19 | H19 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 125.3° | 179.7° |
| N1 | C2 | N3 | N11 | 179.3° | 179.8° |
| N1 | C2 | N3 | C4 | 179.4° | 180.0° |
| N1 | C2 | N11 | C10 | 179.6° | 179.8° |
| HN11 | N1 | C2 | N3 | 180.0° | 0.0° |
| HN11 | N1 | C2 | N11 | 0.6° | 179.8° |
| HN12 | N1 | C2 | N3 | 54.7° | 179.7° |
| HN12 | N1 | C2 | N11 | 124.6° | 0.5° |
| C2 | N3 | C4 | O5 | 179.9° | 179.9° |
| C2 | N3 | C4 | C6 | 0.2° | 0.0° |
| N3 | C2 | N11 | C10 | 0.2° | 0.4° |
| N11 | C2 | N3 | C4 | 0.0° | 0.2° |
| C2 | N11 | C10 | C6 | 0.2° | 0.4° |
| C2 | N11 | C10 | N9 | 180.0° | 179.9° |
| N3 | C4 | O5 | C6 | 179.7° | 180.0° |
| N3 | C4 | O5 | HO5 | 180.0° | 90.0° |
| N3 | C4 | C6 | N7 | 179.9° | 180.0° |
| N3 | C4 | C6 | C10 | 0.2° | 0.0° |
| O5 | C4 | C6 | N7 | 0.4° | 0.0° |
| O5 | C4 | C6 | C10 | 179.9° | 180.0° |
| C6 | C4 | O5 | HO5 | 0.3° | 89.9° |
| C4 | C6 | N7 | C10 | 179.7° | 180.0° |
| C4 | C6 | N7 | N8 | 180.0° | 180.0° |
| C4 | C6 | C10 | N9 | 179.8° | 180.0° |
| C4 | C6 | C10 | N11 | 0.0° | 0.2° |
| C6 | N7 | N8 | N9 | 0.4° | 0.0° |
| C6 | N7 | N8 | C12 | 179.5° | 180.0° |
| N7 | C6 | C10 | N9 | 0.0° | 0.0° |
| N7 | C6 | C10 | N11 | 179.8° | 179.8° |
| C10 | C6 | N7 | N8 | 0.2° | 0.0° |
| C6 | C10 | N9 | N8 | 0.2° | 0.0° |
| C6 | C10 | N9 | N11 | 179.8° | 179.7° |
| N7 | N8 | N9 | C12 | 179.9° | 180.0° |
| N7 | N8 | N9 | C10 | 0.4° | 0.0° |
| N7 | N8 | C12 | C13 | 84.6° | 0.0° |
| N7 | N8 | C12 | C17 | 96.2° | 179.8° |
| N8 | N9 | C10 | N11 | 180.0° | 179.7° |
| N9 | N8 | C12 | C13 | 95.6° | 180.0° |
| N9 | N8 | C12 | C17 | 83.7° | 0.3° |
| C12 | N8 | N9 | C10 | 179.5° | 180.0° |
| N8 | C12 | C13 | C17 | 179.2° | 179.8° |
| N8 | C12 | C13 | C14 | 179.6° | 180.0° |
| N8 | C12 | C13 | H13 | 0.4° | 0.0° |
| N8 | C12 | C17 | C16 | 180.0° | 179.8° |
| N8 | C12 | C17 | H17 | 0.0° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.3° | 0.0° |
| C12 | C13 | C14 | H14 | 178.7° | 180.0° |
| C13 | C12 | C17 | C16 | 0.8° | 0.5° |
| C13 | C12 | C17 | H17 | 179.2° | 180.0° |
| C17 | C12 | C13 | C14 | 1.2° | 0.2° |
| C17 | C12 | C13 | H13 | 178.8° | 179.8° |
| C12 | C17 | C16 | C15 | 0.5° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C12 | C17 | C16 | C18 | 179.9° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C13 | C14 | C15 | H15 | 178.9° | 180.0° |
| H13 | C13 | C14 | C15 | 178.6° | 180.0° |
| H13 | C13 | C14 | H14 | 1.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.3° |
| C14 | C15 | C16 | C18 | 179.7° | 180.0° |
| H14 | C14 | C15 | C16 | 178.9° | 179.9° |
| H14 | C14 | C15 | H15 | 1.1° | 0.0° |
| C15 | C16 | C17 | C18 | 179.6° | 179.7° |
| C15 | C16 | C17 | H17 | 179.5° | 179.9° |
| C15 | C16 | C18 | O19 | 179.6° | 0.1° |
| C15 | C16 | C18 | O20 | 0.2° | 180.0° |
| H15 | C15 | C16 | C17 | 179.3° | 179.8° |
| H15 | C15 | C16 | C18 | 0.3° | 0.1° |
| C17 | C16 | C18 | O19 | 0.8° | 179.8° |
| C17 | C16 | C18 | O20 | 179.4° | 0.3° |
| C18 | C16 | C17 | H17 | 0.2° | 0.3° |
| C16 | C18 | O19 | O20 | 179.8° | 179.9° |
| C16 | C18 | O19 | H19 | 180.0° | 180.0° |
| O20 | C18 | O19 | H19 | 0.2° | 0.1° |
