A1MAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.33Å | 1.55Å | |
| C3 | C2 | sing | 1.47Å | 1.51Å | |
| O1 | C2 | doub | 1.22Å | 1.21Å | |
| C2 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | C10 | sing | 1.47Å | 1.48Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| C10 | C8 | sing | 1.55Å | 1.55Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.55Å | 1.55Å | |
| C8 | N11 | sing | 1.47Å | 1.46Å | |
| C23 | N22 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.34Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| N11 | C30 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | C24 | sing | 1.47Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.36Å | 1.37Å | Aromatic |
| C30 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C30 | N29 | sing | 1.33Å | 1.33Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| N29 | C28 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | N26 | sing | 1.38Å | 1.38Å | |
| C25 | N27 | doub | 1.33Å | 1.33Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 114.1° | 120.0° |
| C4 | C3 | H1 | 122.9° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C3 | C2 | O1 | 118.3° | 120.0° |
| C3 | C2 | N5 | 121.7° | 120.0° |
| C2 | C3 | H1 | 123.0° | 120.0° |
| O1 | C2 | N5 | 119.9° | 120.1° |
| C2 | N5 | C10 | 126.9° | 125.6° |
| C2 | N5 | C6 | 126.3° | 125.7° |
| C10 | N5 | C6 | 106.8° | 108.7° |
| N5 | C10 | C8 | 106.9° | 104.8° |
| N5 | C10 | H17 | 110.1° | 110.4° |
| N5 | C10 | H18 | 110.1° | 110.3° |
| N5 | C6 | C7 | 105.9° | 107.2° |
| N5 | C6 | H6 | 110.3° | 109.9° |
| N5 | C6 | H7 | 110.4° | 110.1° |
| C10 | C8 | C7 | 102.0° | 101.6° |
| C10 | C8 | N11 | 108.7° | 111.0° |
| C10 | C8 | H10 | 110.0° | 111.1° |
| C8 | C10 | H17 | 110.1° | 110.4° |
| C8 | C10 | H18 | 110.1° | 110.4° |
| C6 | C7 | C8 | 99.3° | 102.9° |
| C7 | C6 | H6 | 110.4° | 109.9° |
| C7 | C6 | H7 | 110.3° | 109.9° |
| C6 | C7 | H8 | 112.0° | 110.7° |
| C6 | C7 | H9 | 111.9° | 110.7° |
| C7 | C8 | N11 | 114.4° | 111.0° |
| C8 | C7 | H8 | 112.0° | 110.7° |
| C8 | C7 | H9 | 112.0° | 110.9° |
| C7 | C8 | H10 | 110.1° | 111.0° |
| C8 | N11 | C12 | 126.1° | 124.9° |
| C8 | N11 | C30 | 123.7° | 124.9° |
| N11 | C8 | H10 | 111.3° | 110.9° |
| N22 | C23 | C14 | 121.1° | 121.6° |
| C23 | N22 | C21 | 122.3° | 121.7° |
| N22 | C23 | H16 | 119.4° | 119.2° |
| C23 | C14 | C13 | 121.7° | 120.3° |
| C23 | C14 | C15 | 119.3° | 119.5° |
| C14 | C23 | H16 | 119.4° | 119.2° |
| N22 | C21 | C20 | 121.1° | 120.9° |
| N22 | C21 | C16 | 119.8° | 120.1° |
| N11 | C12 | C13 | 110.2° | 109.6° |
| C12 | N11 | C30 | 110.2° | 110.3° |
| N11 | C12 | H11 | 124.9° | 125.2° |
| C12 | C13 | C14 | 123.5° | 126.7° |
| C12 | C13 | C24 | 106.4° | 106.6° |
| C13 | C12 | H11 | 124.9° | 125.2° |
| N11 | C30 | C24 | 107.9° | 107.4° |
| N11 | C30 | N29 | 132.2° | 134.1° |
| C14 | C13 | C24 | 130.0° | 126.7° |
| C13 | C14 | C15 | 119.0° | 120.3° |
| C13 | C24 | C30 | 105.2° | 106.2° |
| C13 | C24 | C25 | 137.1° | 135.1° |
| C14 | C15 | C16 | 118.5° | 118.0° |
| C14 | C15 | H12 | 120.7° | 121.0° |
| C20 | C21 | C16 | 119.1° | 119.0° |
| C21 | C20 | C19 | 119.7° | 119.8° |
| C21 | C20 | H19 | 120.1° | 120.1° |
| C21 | C16 | C15 | 119.1° | 119.1° |
| C21 | C16 | C17 | 119.6° | 119.6° |
| C20 | C19 | C18 | 121.1° | 121.1° |
| C20 | C19 | H15 | 119.5° | 119.5° |
| C19 | C20 | H19 | 120.2° | 120.1° |
| C24 | C30 | N29 | 119.8° | 118.5° |
| C30 | C24 | C25 | 117.7° | 118.7° |
| C30 | N29 | C28 | 119.7° | 120.7° |
| C24 | C25 | N26 | 123.0° | 120.8° |
| C24 | C25 | N27 | 118.6° | 118.4° |
| N29 | C28 | N27 | 123.1° | 122.7° |
| N29 | C28 | H22 | 118.4° | 118.7° |
| C15 | C16 | C17 | 121.3° | 121.3° |
| C16 | C15 | H12 | 120.7° | 121.0° |
| C16 | C17 | C18 | 119.6° | 119.7° |
| C16 | C17 | H13 | 120.2° | 120.2° |
| C19 | C18 | C17 | 120.9° | 120.8° |
| C19 | C18 | H14 | 119.6° | 119.6° |
| C18 | C19 | H15 | 119.5° | 119.4° |
| N26 | C25 | N27 | 118.3° | 120.8° |
| C25 | N26 | H20 | 109.5° | 120.0° |
| C25 | N26 | H21 | 109.5° | 120.0° |
| C25 | N27 | C28 | 120.9° | 121.0° |
| N27 | C28 | H22 | 118.4° | 118.7° |
| C18 | C17 | H13 | 120.2° | 120.1° |
| C17 | C18 | H14 | 119.5° | 119.6° |
| H3 | C4 | H4 | 120.0° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.9° |
| H8 | C7 | H9 | 109.4° | 110.6° |
| H17 | C10 | H18 | 109.5° | 110.4° |
| H20 | N26 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 54.7° | 0.3° |
| C4 | C3 | C2 | N5 | 127.5° | 180.0° |
| C3 | C4 | H3 | H4 | 180.0° | 180.0° |
| C3 | C2 | O1 | N5 | 177.9° | 179.8° |
| C3 | C2 | N5 | C10 | 1.9° | 180.0° |
| C3 | C2 | N5 | C6 | 179.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 0.0° |
| C2 | C3 | C4 | H4 | 0.0° | 180.0° |
| O1 | C2 | N5 | C10 | 179.6° | 0.2° |
| O1 | C2 | N5 | C6 | 1.2° | 179.8° |
| O1 | C2 | C3 | H1 | 125.3° | 179.8° |
| C2 | N5 | C10 | C6 | 179.3° | 180.0° |
| C2 | N5 | C10 | C8 | 177.7° | 155.9° |
| C2 | N5 | C6 | C7 | 155.3° | 179.0° |
| N5 | C2 | C3 | H1 | 52.5° | 0.0° |
| C2 | N5 | C6 | H6 | 85.2° | 61.6° |
| C2 | N5 | C6 | H7 | 35.9° | 59.5° |
| C2 | N5 | C10 | H17 | 62.7° | 37.0° |
| C2 | N5 | C10 | H18 | 58.1° | 85.3° |
| N5 | C10 | C8 | H17 | 119.6° | 118.9° |
| N5 | C10 | C8 | H18 | 119.6° | 118.8° |
| C10 | N5 | C6 | C7 | 25.4° | 1.0° |
| N5 | C10 | C8 | C7 | 27.4° | 37.0° |
| N5 | C10 | C8 | N11 | 148.6° | 155.0° |
| C10 | N5 | C6 | H6 | 94.0° | 118.4° |
| C10 | N5 | C6 | H7 | 144.8° | 120.5° |
| N5 | C10 | C8 | H10 | 89.3° | 81.1° |
| N5 | C10 | H17 | H18 | 121.1° | 122.2° |
| C6 | N5 | C10 | C8 | 1.6° | 24.1° |
| N5 | C6 | C7 | H6 | 119.4° | 119.4° |
| N5 | C6 | C7 | H7 | 119.4° | 119.6° |
| N5 | C6 | C7 | C8 | 41.6° | 22.2° |
| N5 | C6 | H6 | H7 | 121.7° | 121.2° |
| N5 | C6 | C7 | H8 | 159.9° | 140.6° |
| N5 | C6 | C7 | H9 | 76.8° | 96.4° |
| C6 | N5 | C10 | H17 | 118.1° | 143.0° |
| C6 | N5 | C10 | H18 | 121.2° | 94.8° |
| C10 | C8 | C7 | C6 | 40.7° | 35.5° |
| C10 | C8 | C7 | N11 | 117.1° | 118.1° |
| C10 | C8 | C7 | H10 | 116.7° | 118.2° |
| C10 | C8 | N11 | H10 | 121.3° | 124.0° |
| C10 | C8 | N11 | C12 | 63.7° | 52.1° |
| C10 | C8 | N11 | C30 | 114.5° | 127.8° |
| C10 | C8 | C7 | H8 | 159.0° | 153.9° |
| C10 | C8 | C7 | H9 | 77.7° | 82.9° |
| C8 | C10 | H17 | H18 | 121.2° | 122.3° |
| C6 | C7 | C8 | H8 | 118.3° | 118.3° |
| C6 | C7 | C8 | H9 | 118.3° | 118.5° |
| C6 | C7 | C8 | N11 | 157.8° | 153.6° |
| C7 | C6 | H6 | H7 | 121.7° | 121.0° |
| C6 | C7 | H8 | H9 | 124.7° | 123.1° |
| C6 | C7 | C8 | H10 | 76.0° | 82.6° |
| C7 | C8 | N11 | H10 | 125.5° | 123.9° |
| C7 | C8 | N11 | C12 | 49.5° | 60.0° |
| C7 | C8 | N11 | C30 | 132.3° | 120.0° |
| C8 | C7 | C6 | H6 | 77.9° | 141.6° |
| C8 | C7 | C6 | H7 | 161.0° | 97.4° |
| C8 | C7 | H8 | H9 | 124.7° | 123.4° |
| C7 | C8 | C10 | H17 | 92.2° | 155.9° |
| C7 | C8 | C10 | H18 | 147.0° | 81.8° |
| C8 | N11 | C12 | C30 | 178.4° | 179.9° |
| C8 | N11 | C12 | C13 | 177.7° | 180.0° |
| C8 | N11 | C30 | C24 | 178.2° | 180.0° |
| C8 | N11 | C30 | N29 | 1.8° | 0.0° |
| N11 | C8 | C7 | H8 | 83.9° | 88.1° |
| N11 | C8 | C7 | H9 | 39.5° | 35.1° |
| C8 | N11 | C12 | H11 | 2.3° | 0.3° |
| N11 | C8 | C10 | H17 | 29.0° | 86.1° |
| N11 | C8 | C10 | H18 | 91.8° | 36.2° |
| N22 | C23 | C14 | H16 | 180.0° | 179.7° |
| N22 | C23 | C14 | C13 | 179.0° | 180.0° |
| N22 | C23 | C14 | C15 | 1.2° | 0.6° |
| C23 | N22 | C21 | C20 | 179.4° | 180.0° |
| C23 | N22 | C21 | C16 | 0.5° | 0.0° |
| C14 | C23 | N22 | C21 | 0.1° | 0.3° |
| C23 | C14 | C13 | C12 | 60.7° | 130.0° |
| C23 | C14 | C13 | C15 | 177.8° | 179.4° |
| C23 | C14 | C13 | C24 | 123.6° | 50.0° |
| C23 | C14 | C15 | C16 | 1.6° | 0.6° |
| C23 | C14 | C15 | H12 | 178.4° | 179.7° |
| N22 | C21 | C20 | C16 | 179.9° | 180.0° |
| N22 | C21 | C20 | C19 | 179.7° | 180.0° |
| N22 | C21 | C16 | C15 | 0.1° | 0.1° |
| N22 | C21 | C16 | C17 | 180.0° | 179.9° |
| C21 | N22 | C23 | H16 | 179.9° | 180.0° |
| N22 | C21 | C20 | H19 | 0.3° | 0.0° |
| N11 | C12 | C13 | H11 | 180.0° | 179.7° |
| N11 | C12 | C13 | C14 | 177.4° | 180.0° |
| N11 | C12 | C13 | C24 | 0.9° | 0.0° |
| C12 | N11 | C30 | C24 | 0.2° | 0.0° |
| C12 | N11 | C30 | N29 | 179.8° | 180.0° |
| C12 | N11 | C8 | H10 | 175.0° | 176.1° |
| C13 | C12 | N11 | C30 | 0.7° | 0.0° |
| C12 | C13 | C14 | C24 | 175.6° | 180.0° |
| C12 | C13 | C14 | C15 | 117.1° | 50.6° |
| C12 | C13 | C24 | C30 | 0.8° | 0.0° |
| C12 | C13 | C24 | C25 | 179.7° | 180.0° |
| N11 | C30 | C24 | C13 | 0.3° | 0.0° |
| N11 | C30 | C24 | N29 | 180.0° | 180.0° |
| N11 | C30 | C24 | C25 | 180.0° | 180.0° |
| N11 | C30 | N29 | C28 | 179.4° | 180.0° |
| C30 | N11 | C8 | H10 | 6.8° | 3.8° |
| C30 | N11 | C12 | H11 | 179.3° | 179.7° |
| C14 | C13 | C24 | C30 | 177.0° | 180.0° |
| C14 | C13 | C24 | C25 | 3.5° | 0.0° |
| C13 | C14 | C15 | C16 | 179.4° | 179.9° |
| C14 | C13 | C12 | H11 | 2.6° | 0.3° |
| C13 | C14 | C15 | H12 | 0.6° | 0.3° |
| C13 | C14 | C23 | H16 | 1.1° | 0.3° |
| C24 | C13 | C14 | C15 | 58.6° | 129.4° |
| C13 | C24 | C30 | C25 | 179.6° | 180.0° |
| C13 | C24 | C30 | N29 | 179.7° | 180.0° |
| C13 | C24 | C25 | N26 | 1.5° | 0.0° |
| C13 | C24 | C25 | N27 | 179.2° | 180.0° |
| C24 | C13 | C12 | H11 | 179.1° | 179.7° |
| C14 | C15 | C16 | C21 | 1.0° | 0.2° |
| C14 | C15 | C16 | H12 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 178.9° | 179.8° |
| C15 | C14 | C23 | H16 | 178.8° | 179.7° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C21 | C16 | C15 | 179.9° | 180.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C16 | C15 | C17 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.5° | 0.0° |
| C21 | C16 | C15 | H12 | 179.0° | 180.0° |
| C21 | C16 | C17 | H13 | 179.5° | 180.0° |
| C16 | C21 | C20 | H19 | 179.8° | 180.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | H14 | 179.6° | 179.9° |
| C24 | C30 | N29 | C28 | 0.6° | 0.0° |
| C30 | C24 | C25 | N26 | 178.0° | 180.0° |
| C30 | C24 | C25 | N27 | 0.2° | 0.0° |
| N29 | C30 | C24 | C25 | 0.0° | 0.0° |
| C30 | N29 | C28 | N27 | 1.6° | 0.1° |
| C30 | N29 | C28 | H22 | 178.4° | 180.0° |
| C24 | C25 | N26 | N27 | 177.8° | 180.0° |
| C24 | C25 | N27 | C28 | 1.1° | 0.1° |
| C24 | C25 | N26 | H20 | 177.8° | 0.0° |
| C24 | C25 | N26 | H21 | 62.2° | 180.0° |
| N29 | C28 | N27 | C25 | 1.9° | 0.1° |
| N29 | C28 | N27 | H22 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.4° | 179.9° |
| C15 | C16 | C17 | H13 | 0.6° | 0.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | H12 | 1.1° | 0.0° |
| C16 | C17 | C18 | H14 | 179.3° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | H13 | 179.3° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| N26 | C25 | N27 | C28 | 179.0° | 179.9° |
| C25 | N26 | H20 | H21 | 120.0° | 180.0° |
| N27 | C25 | N26 | H20 | 0.0° | 180.0° |
| N27 | C25 | N26 | H21 | 120.0° | 0.0° |
| C25 | N27 | C28 | H22 | 178.2° | 180.0° |
| C17 | C18 | C19 | H15 | 179.5° | 179.9° |
| H1 | C3 | C4 | H3 | 0.0° | 180.0° |
| H1 | C3 | C4 | H4 | 180.0° | 0.0° |
| H6 | C6 | C7 | H8 | 40.5° | 100.0° |
| H6 | C6 | C7 | H9 | 163.8° | 23.0° |
| H7 | C6 | C7 | H8 | 80.7° | 21.0° |
| H7 | C6 | C7 | H9 | 42.6° | 144.0° |
| H8 | C7 | C8 | H10 | 42.3° | 35.7° |
| H9 | C7 | C8 | H10 | 165.6° | 158.9° |
| H10 | C8 | C10 | H17 | 151.1° | 37.7° |
| H10 | C8 | C10 | H18 | 30.2° | 160.1° |
| H13 | C17 | C18 | H14 | 0.7° | 0.1° |
| H14 | C18 | C19 | H15 | 0.5° | 0.0° |
| H15 | C19 | C20 | H19 | 0.0° | 0.0° |
