TMQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C3A | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | HN | sing | 0.97Å | 0.98Å | |
| C2 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N24 | sing | 1.38Å | 1.35Å | |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C4A | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | N25 | sing | 1.38Å | 1.37Å | |
| C3A | C4A | doub | 1.42Å | 1.47Å | Aromatic |
| C3A | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C4A | C5 | sing | 1.40Å | 1.48Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.45Å | Aromatic |
| C5 | C17 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | N10 | sing | 1.46Å | 1.47Å | |
| C9 | H91 | sing | 1.09Å | 1.09Å | |
| C9 | H92 | sing | 1.09Å | 1.09Å | |
| N10 | C11 | sing | 1.40Å | 1.38Å | |
| N10 | HN1 | sing | 0.97Å | 0.98Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | O18 | sing | 1.36Å | 1.43Å | |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | O19 | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C15 | O20 | sing | 1.36Å | 1.43Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.09Å | |
| C17 | H172 | sing | 1.09Å | 1.08Å | |
| C17 | H173 | sing | 1.09Å | 1.09Å | |
| O18 | C21 | sing | 1.43Å | 1.43Å | |
| O19 | C22 | sing | 1.43Å | 1.41Å | |
| O20 | C23 | sing | 1.43Å | 1.43Å | |
| C21 | H211 | sing | 1.09Å | 1.09Å | |
| C21 | H212 | sing | 1.09Å | 1.09Å | |
| C21 | H213 | sing | 1.09Å | 1.09Å | |
| C22 | H221 | sing | 1.09Å | 1.09Å | |
| C22 | H222 | sing | 1.09Å | 1.09Å | |
| C22 | H223 | sing | 1.09Å | 1.09Å | |
| C23 | H231 | sing | 1.09Å | 1.09Å | |
| C23 | H232 | sing | 1.09Å | 1.09Å | |
| C23 | H233 | sing | 1.09Å | 1.09Å | |
| N24 | HN21 | sing | 0.97Å | 1.00Å | |
| N24 | HN22 | sing | 0.97Å | 1.00Å | |
| N25 | HN51 | sing | 0.97Å | 1.00Å | |
| N25 | HN52 | sing | 0.97Å | 0.98Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3A | 121.9° | 120.4° |
| C2 | N1 | HN | 119.1° | 119.9° |
| N1 | C2 | N3 | 122.1° | 122.8° |
| N1 | C2 | N24 | 118.9° | 118.6° |
| C3A | N1 | HN | 119.0° | 119.7° |
| N1 | C3A | C4A | 119.5° | 118.8° |
| N1 | C3A | C8 | 120.4° | 121.9° |
| N3 | C2 | N24 | 119.0° | 118.6° |
| C2 | N3 | C4 | 120.9° | 121.4° |
| C2 | N24 | HN21 | 120.0° | 120.0° |
| C2 | N24 | HN22 | 120.0° | 120.0° |
| N3 | C4 | C4A | 120.5° | 118.3° |
| N3 | C4 | N25 | 114.8° | 120.8° |
| C4A | C4 | N25 | 124.7° | 120.9° |
| C4 | C4A | C3A | 115.1° | 118.3° |
| C4 | C4A | C5 | 127.4° | 122.0° |
| C4 | N25 | HN51 | 119.5° | 120.0° |
| C4 | N25 | HN52 | 121.0° | 120.0° |
| C4A | C3A | C8 | 120.0° | 119.3° |
| C3A | C4A | C5 | 117.5° | 119.7° |
| C3A | C8 | C7 | 121.3° | 119.6° |
| C3A | C8 | H8 | 119.4° | 120.2° |
| C4A | C5 | C6 | 119.3° | 119.5° |
| C4A | C5 | C17 | 122.7° | 120.3° |
| C6 | C5 | C17 | 118.1° | 120.2° |
| C5 | C6 | C7 | 120.7° | 120.9° |
| C5 | C6 | C9 | 120.7° | 119.6° |
| C5 | C17 | H171 | 110.2° | 109.5° |
| C5 | C17 | H172 | 111.2° | 109.5° |
| C5 | C17 | H173 | 110.1° | 109.5° |
| C7 | C6 | C9 | 118.6° | 119.5° |
| C6 | C7 | C8 | 121.2° | 121.0° |
| C6 | C7 | H7 | 119.4° | 119.5° |
| C6 | C9 | N10 | 113.6° | 109.4° |
| C6 | C9 | H91 | 110.3° | 109.5° |
| C6 | C9 | H92 | 110.3° | 109.5° |
| C8 | C7 | H7 | 119.4° | 119.5° |
| C7 | C8 | H8 | 119.3° | 120.2° |
| N10 | C9 | H91 | 106.9° | 109.5° |
| N10 | C9 | H92 | 106.9° | 109.5° |
| C9 | N10 | C11 | 121.4° | 120.0° |
| C9 | N10 | HN1 | 119.3° | 120.0° |
| H91 | C9 | H92 | 108.6° | 109.5° |
| C11 | N10 | HN1 | 119.3° | 120.0° |
| N10 | C11 | C12 | 121.1° | 120.0° |
| N10 | C11 | C16 | 119.1° | 120.0° |
| C12 | C11 | C16 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C11 | C16 | H16 | 119.7° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C12 | C13 | O18 | 122.4° | 120.0° |
| C14 | C13 | O18 | 118.3° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | O19 | 119.6° | 120.0° |
| C13 | O18 | C21 | 112.3° | 106.8° |
| C15 | C14 | O19 | 119.5° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C14 | C15 | O20 | 118.3° | 120.0° |
| C14 | O19 | C22 | 108.1° | 106.9° |
| C16 | C15 | O20 | 122.4° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C15 | O20 | C23 | 112.3° | 106.8° |
| H171 | C17 | H172 | 108.4° | 109.5° |
| H171 | C17 | H173 | 108.5° | 109.5° |
| H172 | C17 | H173 | 108.3° | 109.5° |
| O18 | C21 | H211 | 110.3° | 109.5° |
| O18 | C21 | H212 | 110.3° | 109.5° |
| O18 | C21 | H213 | 110.4° | 109.4° |
| O19 | C22 | H221 | 110.4° | 109.4° |
| O19 | C22 | H222 | 110.4° | 109.5° |
| O19 | C22 | H223 | 110.3° | 109.5° |
| O20 | C23 | H231 | 110.3° | 109.4° |
| O20 | C23 | H232 | 110.3° | 109.5° |
| O20 | C23 | H233 | 110.3° | 109.5° |
| H211 | C21 | H212 | 108.7° | 109.5° |
| H211 | C21 | H213 | 108.6° | 109.4° |
| H212 | C21 | H213 | 108.6° | 109.5° |
| H221 | C22 | H222 | 108.6° | 109.4° |
| H221 | C22 | H223 | 108.5° | 109.5° |
| H222 | C22 | H223 | 108.6° | 109.5° |
| H231 | C23 | H232 | 108.6° | 109.4° |
| H231 | C23 | H233 | 108.7° | 109.5° |
| H232 | C23 | H233 | 108.6° | 109.5° |
| HN21 | N24 | HN22 | 120.0° | 120.0° |
| HN51 | N25 | HN52 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3A | HN | 179.9° | 180.0° |
| N1 | C2 | N3 | N24 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C3A | C4A | 0.1° | 0.0° |
| C2 | N1 | C3A | C8 | 180.0° | 180.0° |
| N1 | C2 | N24 | HN21 | 0.1° | 0.1° |
| N1 | C2 | N24 | HN22 | 180.0° | 180.0° |
| C3A | N1 | C2 | N3 | 0.1° | 0.0° |
| C3A | N1 | C2 | N24 | 180.0° | 180.0° |
| N1 | C3A | C4A | C4 | 0.0° | 0.0° |
| N1 | C3A | C4A | C8 | 179.9° | 180.0° |
| N1 | C3A | C4A | C5 | 179.9° | 179.7° |
| N1 | C3A | C8 | C7 | 180.0° | 180.0° |
| N1 | C3A | C8 | H8 | 0.1° | 0.0° |
| HN | N1 | C2 | N3 | 180.0° | 180.0° |
| HN | N1 | C2 | N24 | 0.1° | 0.1° |
| HN | N1 | C3A | C4A | 180.0° | 180.0° |
| HN | N1 | C3A | C8 | 0.1° | 0.0° |
| C2 | N3 | C4 | C4A | 0.0° | 0.0° |
| C2 | N3 | C4 | N25 | 179.9° | 180.0° |
| N3 | C2 | N24 | HN21 | 180.0° | 180.0° |
| N3 | C2 | N24 | HN22 | 0.1° | 0.1° |
| N24 | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | N24 | HN21 | HN22 | 179.9° | 180.0° |
| N3 | C4 | C4A | N25 | 180.0° | 180.0° |
| N3 | C4 | C4A | C3A | 0.0° | 0.0° |
| N3 | C4 | C4A | C5 | 179.9° | 179.7° |
| N3 | C4 | N25 | HN51 | 0.0° | 137.4° |
| N3 | C4 | N25 | HN52 | 180.0° | 42.6° |
| C4 | C4A | C3A | C5 | 179.9° | 179.7° |
| C4 | C4A | C3A | C8 | 179.9° | 180.0° |
| C4 | C4A | C5 | C6 | 179.9° | 179.8° |
| C4 | C4A | C5 | C17 | 0.1° | 0.0° |
| C4A | C4 | N25 | HN51 | 179.9° | 42.6° |
| C4A | C4 | N25 | HN52 | 0.0° | 137.4° |
| N25 | C4 | C4A | C3A | 180.0° | 180.0° |
| N25 | C4 | C4A | C5 | 0.1° | 0.3° |
| C4 | N25 | HN51 | HN52 | 179.9° | 180.0° |
| C3A | C4A | C5 | C6 | 0.0° | 0.5° |
| C3A | C4A | C5 | C17 | 180.0° | 179.7° |
| C4A | C3A | C8 | C7 | 0.0° | 0.0° |
| C4A | C3A | C8 | H8 | 180.0° | 180.0° |
| C8 | C3A | C4A | C5 | 0.0° | 0.3° |
| C3A | C8 | C7 | C6 | 0.1° | 0.0° |
| C3A | C8 | C7 | H8 | 180.0° | 180.0° |
| C3A | C8 | C7 | H7 | 180.0° | 180.0° |
| C4A | C5 | C6 | C17 | 180.0° | 179.8° |
| C4A | C5 | C6 | C7 | 0.0° | 0.5° |
| C4A | C5 | C6 | C9 | 180.0° | 179.7° |
| C4A | C5 | C17 | H171 | 60.0° | 82.5° |
| C4A | C5 | C17 | H172 | 179.7° | 157.5° |
| C4A | C5 | C17 | H173 | 59.6° | 37.4° |
| C5 | C6 | C7 | C9 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C5 | C6 | C9 | N10 | 167.3° | 79.8° |
| C5 | C6 | C9 | H91 | 72.7° | 40.2° |
| C5 | C6 | C9 | H92 | 47.3° | 160.2° |
| C6 | C5 | C17 | H171 | 120.0° | 97.6° |
| C6 | C5 | C17 | H172 | 0.3° | 22.4° |
| C6 | C5 | C17 | H173 | 120.4° | 142.4° |
| C17 | C5 | C6 | C7 | 180.0° | 179.7° |
| C17 | C5 | C6 | C9 | 0.0° | 0.1° |
| C5 | C17 | H171 | H172 | 122.0° | 120.0° |
| C5 | C17 | H171 | H173 | 120.6° | 120.0° |
| C5 | C17 | H172 | H173 | 121.1° | 120.0° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C9 | N10 | 12.7° | 100.0° |
| C7 | C6 | C9 | H91 | 107.3° | 140.0° |
| C7 | C6 | C9 | H92 | 132.7° | 20.0° |
| C9 | C6 | C7 | C8 | 179.9° | 179.9° |
| C9 | C6 | C7 | H7 | 0.0° | 0.0° |
| C6 | C9 | N10 | H91 | 121.9° | 120.0° |
| C6 | C9 | N10 | H92 | 122.0° | 120.0° |
| C6 | C9 | H91 | H92 | 121.0° | 120.0° |
| C6 | C9 | N10 | C11 | 69.2° | 180.0° |
| C6 | C9 | N10 | HN1 | 110.5° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| N10 | C9 | H91 | H92 | 115.1° | 120.0° |
| C9 | N10 | C11 | HN1 | 179.6° | 179.9° |
| C9 | N10 | C11 | C12 | 20.4° | 180.0° |
| C9 | N10 | C11 | C16 | 159.9° | 0.0° |
| H91 | C9 | N10 | C11 | 169.0° | 60.0° |
| H91 | C9 | N10 | HN1 | 11.4° | 120.0° |
| H92 | C9 | N10 | C11 | 52.8° | 60.1° |
| H92 | C9 | N10 | HN1 | 127.6° | 120.0° |
| N10 | C11 | C12 | C16 | 179.7° | 180.0° |
| N10 | C11 | C12 | C13 | 179.8° | 180.0° |
| N10 | C11 | C12 | H12 | 0.4° | 0.0° |
| N10 | C11 | C16 | C15 | 179.7° | 180.0° |
| N10 | C11 | C16 | H16 | 0.2° | 0.0° |
| HN1 | N10 | C11 | C12 | 160.0° | 0.1° |
| HN1 | N10 | C11 | C16 | 19.8° | 180.0° |
| C11 | C12 | C13 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C11 | C12 | C13 | O18 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C12 | C11 | C16 | H16 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C16 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.3° |
| C11 | C16 | C15 | H16 | 179.9° | 180.0° |
| C11 | C16 | C15 | O20 | 179.9° | 180.0° |
| C12 | C13 | C14 | O18 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.5° |
| C12 | C13 | C14 | O19 | 179.8° | 180.0° |
| C12 | C13 | O18 | C21 | 21.7° | 0.1° |
| H12 | C12 | C13 | C14 | 180.0° | 179.8° |
| H12 | C12 | C13 | O18 | 0.2° | 0.0° |
| C13 | C14 | C15 | O19 | 180.0° | 179.5° |
| C13 | C14 | C15 | C16 | 0.1° | 0.5° |
| C13 | C14 | C15 | O20 | 179.9° | 179.8° |
| C14 | C13 | O18 | C21 | 158.1° | 179.8° |
| C13 | C14 | O19 | C22 | 101.2° | 90.4° |
| O18 | C13 | C14 | C15 | 180.0° | 179.7° |
| O18 | C13 | C14 | O19 | 0.1° | 0.2° |
| C13 | O18 | C21 | H211 | 81.0° | 60.0° |
| C13 | O18 | C21 | H212 | 159.0° | 60.0° |
| C13 | O18 | C21 | H213 | 39.0° | 180.0° |
| C14 | C15 | C16 | O20 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C14 | O19 | C22 | 78.9° | 90.0° |
| C14 | C15 | O20 | C23 | 158.1° | 179.7° |
| O19 | C14 | C15 | C16 | 179.9° | 179.9° |
| O19 | C14 | C15 | O20 | 0.1° | 0.3° |
| C14 | O19 | C22 | H221 | 177.9° | 60.0° |
| C14 | O19 | C22 | H222 | 57.9° | 59.9° |
| C14 | O19 | C22 | H223 | 62.2° | 180.0° |
| C16 | C15 | O20 | C23 | 21.9° | 0.0° |
| O20 | C15 | C16 | H16 | 0.0° | 0.0° |
| C15 | O20 | C23 | H231 | 46.0° | 180.0° |
| C15 | O20 | C23 | H232 | 166.0° | 60.0° |
| C15 | O20 | C23 | H233 | 74.0° | 60.1° |
| H171 | C17 | H172 | H173 | 117.5° | 120.0° |
| O18 | C21 | H211 | H212 | 121.0° | 120.1° |
| O18 | C21 | H211 | H213 | 121.0° | 119.9° |
| O18 | C21 | H212 | H213 | 121.1° | 120.0° |
| O19 | C22 | H221 | H222 | 121.1° | 119.9° |
| O19 | C22 | H221 | H223 | 121.0° | 120.0° |
| O19 | C22 | H222 | H223 | 121.1° | 120.1° |
| O20 | C23 | H231 | H232 | 121.0° | 120.0° |
| O20 | C23 | H231 | H233 | 121.0° | 120.0° |
| O20 | C23 | H232 | H233 | 121.0° | 120.0° |
| H211 | C21 | H212 | H213 | 117.9° | 120.0° |
| H221 | C22 | H222 | H223 | 117.8° | 120.0° |
| H231 | C23 | H232 | H233 | 118.0° | 120.0° |
