A1MHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C2 | sing | 1.51Å | 1.50Å | |
| N1 | C11 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O18 | sing | 1.36Å | 1.37Å | |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 109.6° | 110.1° |
| C2 | N1 | C9 | 107.7° | 107.3° |
| N1 | C2 | C10 | 127.5° | 125.0° |
| C2 | N1 | C11 | 127.3° | 126.3° |
| C2 | N3 | C4 | 107.5° | 109.6° |
| N3 | C2 | C10 | 122.9° | 124.9° |
| N3 | C4 | C9 | 107.3° | 107.0° |
| N3 | C4 | C5 | 131.7° | 133.6° |
| C4 | C9 | N1 | 107.9° | 106.1° |
| C9 | C4 | C5 | 121.0° | 119.5° |
| C4 | C9 | C8 | 119.7° | 119.8° |
| N1 | C9 | C8 | 132.3° | 134.1° |
| C9 | N1 | C11 | 125.0° | 126.4° |
| C4 | C5 | C6 | 119.4° | 119.9° |
| C4 | C5 | H5 | 120.3° | 120.1° |
| C5 | C6 | C7 | 119.8° | 120.7° |
| C5 | C6 | H6 | 120.1° | 119.6° |
| C6 | C5 | H5 | 120.3° | 120.1° |
| C6 | C7 | C8 | 120.5° | 120.5° |
| C6 | C7 | H7 | 119.7° | 119.8° |
| C7 | C6 | H6 | 120.1° | 119.7° |
| C7 | C8 | C9 | 119.5° | 119.7° |
| C7 | C8 | H8 | 120.2° | 120.1° |
| C8 | C7 | H7 | 119.8° | 119.8° |
| C9 | C8 | H8 | 120.3° | 120.2° |
| C2 | C10 | H101 | 109.5° | 109.5° |
| C2 | C10 | H102 | 109.5° | 109.5° |
| C2 | C10 | H103 | 109.5° | 109.4° |
| N1 | C11 | C12 | 111.7° | 109.5° |
| N1 | C11 | H111 | 108.9° | 109.5° |
| N1 | C11 | H112 | 108.9° | 109.5° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | C17 | 120.8° | 120.0° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C17 | 119.2° | 120.1° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 118.7° | 119.9° |
| C14 | C15 | O18 | 123.7° | 120.1° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.8° | 119.9° |
| C16 | C15 | O18 | 117.6° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C16 | C17 | C12 | 120.5° | 120.1° |
| C17 | C16 | H16 | 119.6° | 120.1° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C12 | C17 | H17 | 119.7° | 119.9° |
| C15 | O18 | C19 | 125.0° | 117.1° |
| O18 | C19 | C20 | 111.0° | 109.5° |
| O18 | C19 | H191 | 109.1° | 109.5° |
| O18 | C19 | H192 | 109.1° | 109.4° |
| C19 | C20 | C21 | 110.1° | 109.5° |
| C19 | C20 | H201 | 109.3° | 109.5° |
| C19 | C20 | H202 | 109.3° | 109.5° |
| C20 | C19 | H191 | 109.1° | 109.4° |
| C20 | C19 | H192 | 109.1° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.4° | 109.5° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C21 | C20 | H201 | 109.3° | 109.4° |
| C21 | C20 | H202 | 109.3° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C10 | 179.8° | 179.9° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| C2 | N1 | C9 | C4 | 0.3° | 0.3° |
| C2 | N1 | C9 | C11 | 179.3° | 179.7° |
| C2 | N1 | C9 | C8 | 179.6° | 179.7° |
| C2 | N1 | C11 | C12 | 81.4° | 90.0° |
| C2 | N1 | C11 | H111 | 39.0° | 30.0° |
| C2 | N1 | C11 | H112 | 158.3° | 150.0° |
| N1 | C2 | C10 | H101 | 179.7° | 90.0° |
| N1 | C2 | C10 | H102 | 59.7° | 150.0° |
| N1 | C2 | C10 | H103 | 60.2° | 30.0° |
| C2 | N3 | C4 | C9 | 0.5° | 0.0° |
| N3 | C2 | N1 | C9 | 0.0° | 0.3° |
| C2 | N3 | C4 | C5 | 179.5° | 179.9° |
| N3 | C2 | N1 | C11 | 179.3° | 180.0° |
| N3 | C2 | C10 | H101 | 0.0° | 89.9° |
| N3 | C2 | C10 | H102 | 120.0° | 30.1° |
| N3 | C2 | C10 | H103 | 120.0° | 150.1° |
| N3 | C4 | C9 | C5 | 179.1° | 179.9° |
| N3 | C4 | C9 | N1 | 0.5° | 0.2° |
| N3 | C4 | C5 | C6 | 179.3° | 179.7° |
| N3 | C4 | C9 | C8 | 179.4° | 179.8° |
| C4 | N3 | C2 | C10 | 179.4° | 179.8° |
| N3 | C4 | C5 | H5 | 0.7° | 0.1° |
| C4 | C9 | N1 | C8 | 179.9° | 180.0° |
| C9 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C4 | C9 | N1 | C11 | 179.0° | 180.0° |
| C4 | C9 | C8 | H8 | 179.7° | 180.0° |
| C9 | C4 | C5 | H5 | 179.6° | 180.0° |
| N1 | C9 | C4 | C5 | 179.6° | 179.9° |
| N1 | C9 | C8 | C7 | 179.6° | 180.0° |
| C9 | N1 | C2 | C10 | 179.7° | 179.7° |
| C9 | N1 | C11 | C12 | 99.5° | 90.3° |
| C9 | N1 | C11 | H111 | 140.2° | 149.7° |
| C9 | N1 | C11 | H112 | 20.8° | 29.7° |
| N1 | C9 | C8 | H8 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | C4 | C9 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C8 | C9 | N1 | C11 | 1.1° | 0.0° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C10 | C2 | N1 | C11 | 0.5° | 0.0° |
| C2 | C10 | H101 | H102 | 120.0° | 120.0° |
| C2 | C10 | H101 | H103 | 120.0° | 120.0° |
| C2 | C10 | H102 | H103 | 120.0° | 119.9° |
| N1 | C11 | C12 | H111 | 120.4° | 120.0° |
| N1 | C11 | C12 | H112 | 120.3° | 120.0° |
| N1 | C11 | C12 | C13 | 137.2° | 90.0° |
| N1 | C11 | C12 | C17 | 41.1° | 89.8° |
| N1 | C11 | H111 | H112 | 119.0° | 120.0° |
| C11 | C12 | C13 | C17 | 178.3° | 179.8° |
| C11 | C12 | C13 | C14 | 178.9° | 180.0° |
| C11 | C12 | C17 | C16 | 178.9° | 180.0° |
| C11 | C12 | C13 | H13 | 1.1° | 0.0° |
| C11 | C12 | C17 | H17 | 1.1° | 0.1° |
| C12 | C11 | H111 | H112 | 119.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C17 | C16 | 0.6° | 0.2° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | C17 | H17 | 179.4° | 179.7° |
| C13 | C12 | C11 | H111 | 16.8° | 150.0° |
| C13 | C12 | C11 | H112 | 102.5° | 30.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C14 | C13 | C12 | C17 | 0.6° | 0.2° |
| C13 | C14 | C15 | O18 | 179.0° | 180.0° |
| C14 | C15 | C16 | O18 | 179.3° | 179.7° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C14 | C15 | O18 | C19 | 4.7° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 179.7° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.1° | 0.1° |
| C16 | C15 | O18 | C19 | 176.0° | 0.3° |
| C16 | C15 | C14 | H14 | 179.7° | 179.8° |
| C15 | C16 | C17 | H17 | 179.8° | 179.9° |
| C16 | C17 | C12 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | O18 | 179.0° | 180.0° |
| C17 | C12 | C13 | H13 | 179.4° | 179.8° |
| C12 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C12 | C11 | H111 | 161.4° | 30.2° |
| C17 | C12 | C11 | H112 | 79.3° | 150.2° |
| C15 | O18 | C19 | C20 | 69.3° | 180.0° |
| C15 | O18 | C19 | H191 | 50.9° | 60.0° |
| C15 | O18 | C19 | H192 | 170.5° | 59.9° |
| O18 | C15 | C14 | H14 | 1.0° | 0.0° |
| O18 | C15 | C16 | H16 | 1.0° | 0.1° |
| O18 | C19 | C20 | H191 | 120.2° | 120.0° |
| O18 | C19 | C20 | H192 | 120.2° | 120.0° |
| O18 | C19 | C20 | C21 | 83.1° | 180.0° |
| O18 | C19 | C20 | H201 | 37.0° | 60.0° |
| O18 | C19 | C20 | H202 | 156.8° | 60.0° |
| O18 | C19 | H191 | H192 | 119.3° | 119.9° |
| C19 | C20 | C21 | H201 | 120.1° | 120.0° |
| C19 | C20 | C21 | H202 | 120.1° | 120.0° |
| C19 | C20 | C21 | H211 | 180.0° | 60.0° |
| C19 | C20 | C21 | H212 | 60.0° | 180.0° |
| C19 | C20 | C21 | H213 | 60.0° | 59.9° |
| C19 | C20 | H201 | H202 | 119.7° | 120.0° |
| C20 | C19 | H191 | H192 | 119.3° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.1° |
| C21 | C20 | H201 | H202 | 119.7° | 120.0° |
| C21 | C20 | C19 | H191 | 156.7° | 60.0° |
| C21 | C20 | C19 | H192 | 37.1° | 60.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H211 | C21 | C20 | H201 | 59.9° | 180.0° |
| H211 | C21 | C20 | H202 | 59.9° | 60.0° |
| H212 | C21 | C20 | H201 | 179.9° | 60.0° |
| H212 | C21 | C20 | H202 | 60.1° | 60.0° |
| H213 | C21 | C20 | H201 | 60.1° | 60.1° |
| H213 | C21 | C20 | H202 | 179.9° | 179.9° |
| H201 | C20 | C19 | H191 | 83.2° | 180.0° |
| H201 | C20 | C19 | H192 | 157.2° | 60.0° |
| H202 | C20 | C19 | H191 | 36.6° | 60.0° |
| H202 | C20 | C19 | H192 | 83.0° | 180.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H8 | C8 | C7 | H7 | 0.4° | 0.0° |
| H7 | C7 | C6 | H6 | 0.6° | 0.0° |
| H6 | C6 | C5 | H5 | 0.6° | 0.1° |
