A1MHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 109.0° | 110.1° |
| C2 | N1 | C9 | 107.9° | 107.3° |
| N1 | C2 | C10 | 126.7° | 125.0° |
| C2 | N1 | C11 | 126.2° | 126.3° |
| C2 | N3 | C4 | 108.3° | 109.6° |
| N3 | C2 | C10 | 124.3° | 124.9° |
| N3 | C4 | C9 | 106.9° | 107.0° |
| N3 | C4 | C5 | 132.4° | 133.6° |
| C4 | C9 | N1 | 107.9° | 106.0° |
| C9 | C4 | C5 | 120.7° | 119.5° |
| C4 | C9 | C8 | 119.2° | 119.9° |
| N1 | C9 | C8 | 132.9° | 134.1° |
| C9 | N1 | C11 | 125.9° | 126.3° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.7° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.2° | 119.7° |
| C6 | C7 | C8 | 120.3° | 120.4° |
| C7 | C6 | H6 | 120.2° | 119.7° |
| C6 | C7 | H7 | 119.9° | 119.8° |
| C7 | C8 | C9 | 120.2° | 119.7° |
| C8 | C7 | H7 | 119.8° | 119.8° |
| C7 | C8 | H8 | 119.9° | 120.1° |
| C9 | C8 | H8 | 119.9° | 120.2° |
| C2 | C10 | H101 | 109.5° | 109.5° |
| C2 | C10 | H102 | 109.5° | 109.4° |
| C2 | C10 | H103 | 109.4° | 109.4° |
| N1 | C11 | C12 | 113.2° | 109.5° |
| N1 | C11 | H111 | 108.5° | 109.5° |
| N1 | C11 | H112 | 108.5° | 109.5° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C11 | C12 | C17 | 122.3° | 120.0° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C12 | C11 | H112 | 108.5° | 109.5° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C13 | C12 | C17 | 118.6° | 120.0° |
| C12 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| C14 | C15 | C18 | 121.6° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C16 | C15 | C18 | 119.3° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C16 | C17 | C12 | 120.2° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.5° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C15 | C18 | C19 | 114.2° | 109.5° |
| C15 | C18 | H181 | 108.3° | 109.5° |
| C15 | C18 | H182 | 108.3° | 109.4° |
| C18 | C19 | C20 | 110.2° | 109.5° |
| C19 | C18 | H181 | 108.3° | 109.5° |
| C19 | C18 | H182 | 108.3° | 109.5° |
| C18 | C19 | H191 | 109.3° | 109.4° |
| C18 | C19 | H192 | 109.3° | 109.5° |
| C19 | C20 | C21 | 114.2° | 109.5° |
| C20 | C19 | H191 | 109.3° | 109.5° |
| C20 | C19 | H192 | 109.3° | 109.5° |
| C19 | C20 | H201 | 108.3° | 109.5° |
| C19 | C20 | H202 | 108.3° | 109.5° |
| C21 | C20 | H201 | 108.3° | 109.4° |
| C21 | C20 | H202 | 108.3° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.4° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C10 | 178.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C9 | C4 | 0.3° | 0.0° |
| C2 | N1 | C9 | C11 | 179.7° | 179.8° |
| C2 | N1 | C9 | C8 | 179.7° | 180.0° |
| C2 | N1 | C11 | C12 | 85.5° | 90.0° |
| N1 | C2 | C10 | H101 | 178.6° | 90.0° |
| N1 | C2 | C10 | H102 | 61.3° | 150.0° |
| N1 | C2 | C10 | H103 | 58.6° | 30.1° |
| C2 | N1 | C11 | H111 | 35.1° | 150.0° |
| C2 | N1 | C11 | H112 | 154.0° | 30.0° |
| C2 | N3 | C4 | C9 | 0.3° | 0.0° |
| N3 | C2 | N1 | C9 | 0.5° | 0.0° |
| C2 | N3 | C4 | C5 | 179.6° | 180.0° |
| N3 | C2 | N1 | C11 | 179.8° | 179.7° |
| N3 | C2 | C10 | H101 | 0.0° | 90.0° |
| N3 | C2 | C10 | H102 | 120.0° | 30.0° |
| N3 | C2 | C10 | H103 | 120.0° | 150.0° |
| N3 | C4 | C9 | C5 | 179.9° | 180.0° |
| N3 | C4 | C9 | N1 | 0.0° | 0.0° |
| N3 | C4 | C5 | C6 | 179.8° | 180.0° |
| N3 | C4 | C9 | C8 | 180.0° | 180.0° |
| C4 | N3 | C2 | C10 | 179.4° | 180.0° |
| N3 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C9 | N1 | C8 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C9 | C8 | C7 | 0.2° | 0.1° |
| C4 | C9 | N1 | C11 | 180.0° | 179.8° |
| C9 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C9 | C8 | H8 | 179.8° | 179.9° |
| N1 | C9 | C4 | C5 | 179.9° | 180.0° |
| N1 | C9 | C8 | C7 | 179.8° | 180.0° |
| C9 | N1 | C2 | C10 | 179.3° | 180.0° |
| C9 | N1 | C11 | C12 | 94.9° | 90.3° |
| N1 | C9 | C8 | H8 | 0.2° | 0.0° |
| C9 | N1 | C11 | H111 | 144.5° | 29.8° |
| C9 | N1 | C11 | H112 | 25.6° | 149.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C9 | N1 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C10 | C2 | N1 | C11 | 1.0° | 0.2° |
| 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 | 120.6° | 120.0° |
| N1 | C11 | C12 | H112 | 120.5° | 120.0° |
| N1 | C11 | C12 | C13 | 170.3° | 90.0° |
| N1 | C11 | C12 | C17 | 9.4° | 90.3° |
| N1 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | C12 | C13 | C17 | 179.7° | 179.7° |
| C11 | C12 | C13 | C14 | 179.8° | 179.9° |
| C11 | C12 | C17 | C16 | 179.8° | 180.0° |
| C12 | C11 | H111 | H112 | 118.3° | 120.0° |
| C11 | C12 | C13 | H13 | 0.2° | 0.0° |
| C11 | C12 | C17 | H17 | 0.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C13 | C12 | C17 | C16 | 0.1° | 0.3° |
| C13 | C12 | C11 | H111 | 69.2° | 30.0° |
| C13 | C12 | C11 | H112 | 49.8° | 150.0° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C13 | C12 | C17 | H17 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.3° |
| C14 | C13 | C12 | C17 | 0.1° | 0.4° |
| C13 | C14 | C15 | C18 | 179.6° | 180.0° |
| C14 | C15 | C16 | C18 | 178.5° | 179.7° |
| C14 | C15 | C16 | C17 | 1.1° | 0.4° |
| C14 | C15 | C18 | C19 | 49.9° | 90.0° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C14 | C15 | C16 | H16 | 178.9° | 179.7° |
| C14 | C15 | C18 | H181 | 170.7° | 150.0° |
| C14 | C15 | C18 | H182 | 70.8° | 30.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.6° | 0.1° |
| C16 | C15 | C18 | C19 | 131.6° | 89.7° |
| C16 | C15 | C14 | H14 | 178.9° | 179.7° |
| C15 | C16 | C17 | H17 | 179.4° | 179.9° |
| C16 | C15 | C18 | H181 | 10.8° | 30.4° |
| C16 | C15 | C18 | H182 | 107.7° | 150.3° |
| C16 | C17 | C12 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C18 | 179.6° | 180.0° |
| C17 | C12 | C11 | H111 | 111.2° | 149.7° |
| C17 | C12 | C11 | H112 | 129.9° | 29.7° |
| C17 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C17 | C16 | H16 | 179.4° | 180.0° |
| C15 | C18 | C19 | H181 | 120.7° | 120.0° |
| C15 | C18 | C19 | H182 | 120.7° | 120.0° |
| C15 | C18 | C19 | C20 | 173.6° | 180.0° |
| C18 | C15 | C14 | H14 | 0.4° | 0.0° |
| C18 | C15 | C16 | H16 | 0.4° | 0.0° |
| C15 | C18 | H181 | H182 | 117.8° | 120.0° |
| C15 | C18 | C19 | H191 | 66.3° | 60.0° |
| C15 | C18 | C19 | H192 | 53.5° | 60.0° |
| C18 | C19 | C20 | H191 | 120.1° | 120.0° |
| C18 | C19 | C20 | H192 | 120.1° | 120.0° |
| C18 | C19 | C20 | C21 | 134.1° | 180.0° |
| C19 | C18 | H181 | H182 | 117.8° | 120.0° |
| C18 | C19 | H191 | H192 | 119.7° | 120.0° |
| C18 | C19 | C20 | H201 | 105.2° | 60.0° |
| C18 | C19 | C20 | H202 | 13.4° | 60.0° |
| C19 | C20 | C21 | H201 | 120.7° | 119.9° |
| C19 | C20 | C21 | H202 | 120.7° | 120.0° |
| C20 | C19 | C18 | H181 | 52.9° | 60.0° |
| C20 | C19 | C18 | H182 | 65.7° | 60.0° |
| C20 | C19 | H191 | H192 | 119.7° | 120.0° |
| C19 | C20 | H201 | H202 | 117.9° | 120.0° |
| C19 | C20 | C21 | H211 | 180.0° | 180.0° |
| C19 | C20 | C21 | H212 | 60.0° | 60.1° |
| C19 | C20 | C21 | H213 | 60.0° | 60.0° |
| C21 | C20 | C19 | H191 | 14.0° | 60.1° |
| C21 | C20 | C19 | H192 | 105.7° | 59.9° |
| C21 | C20 | H201 | H202 | 117.8° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 119.9° |
| C20 | C21 | H211 | H213 | 120.0° | 120.1° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| H17 | C17 | C16 | H16 | 0.6° | 0.0° |
| H181 | C18 | C19 | H191 | 173.0° | 180.0° |
| H181 | C18 | C19 | H192 | 67.3° | 60.0° |
| H182 | C18 | C19 | H191 | 54.4° | 60.0° |
| H182 | C18 | C19 | H192 | 174.2° | 180.0° |
| H191 | C19 | C20 | H201 | 134.7° | 180.0° |
| H191 | C19 | C20 | H202 | 106.7° | 60.0° |
| H192 | C19 | C20 | H201 | 15.0° | 60.0° |
| H192 | C19 | C20 | H202 | 133.6° | 180.0° |
| H201 | C20 | C21 | H211 | 59.3° | 60.0° |
| H201 | C20 | C21 | H212 | 179.3° | 180.0° |
| H201 | C20 | C21 | H213 | 60.7° | 60.0° |
| H202 | C20 | C21 | H211 | 59.3° | 60.0° |
| H202 | C20 | C21 | H212 | 60.7° | 60.0° |
| H202 | C20 | C21 | H213 | 179.3° | NaN° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
