A1JMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| N | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | trip | 1.17Å | 1.19Å | |
| C14 | C13 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.46Å | 1.47Å | |
| C15 | N2 | sing | 1.40Å | 1.38Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 112.0° | 109.5° |
| C | C1 | H3 | 108.8° | 109.5° |
| C | C1 | H4 | 108.8° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | N | C2 | 124.7° | 125.2° |
| C1 | N | C11 | 126.7° | 125.1° |
| N | C1 | H3 | 108.8° | 109.5° |
| N | C1 | H4 | 108.8° | 109.5° |
| N | C2 | C3 | 131.0° | 133.2° |
| N | C2 | C9 | 107.5° | 107.5° |
| C2 | N | C11 | 108.6° | 109.7° |
| C2 | C3 | C4 | 118.4° | 119.9° |
| C3 | C2 | C9 | 121.5° | 119.2° |
| C2 | C3 | H5 | 120.8° | 120.1° |
| C3 | C4 | C5 | 121.6° | 120.7° |
| C3 | C4 | H6 | 119.2° | 119.7° |
| C4 | C3 | H5 | 120.8° | 120.1° |
| C4 | C5 | C6 | 121.3° | 119.7° |
| C4 | C5 | C8 | 118.8° | 120.5° |
| C5 | C4 | H6 | 119.2° | 119.6° |
| C5 | C6 | N1 | 110.9° | 109.5° |
| C6 | C5 | C8 | 119.9° | 119.8° |
| C5 | C6 | H7 | 109.1° | 109.5° |
| C5 | C6 | H8 | 109.1° | 109.5° |
| C6 | N1 | C7 | 111.9° | 111.0° |
| C6 | N1 | H9 | 108.9° | 111.0° |
| N1 | C6 | H7 | 109.1° | 109.4° |
| N1 | C6 | H8 | 109.1° | 109.5° |
| C7 | N1 | H9 | 108.9° | 111.0° |
| N1 | C7 | H10 | 109.5° | 109.5° |
| N1 | C7 | H11 | 109.5° | 109.5° |
| N1 | C7 | H12 | 109.4° | 109.5° |
| C5 | C8 | C9 | 121.1° | 119.8° |
| C5 | C8 | H13 | 119.4° | 120.1° |
| C8 | C9 | C2 | 118.5° | 119.9° |
| C8 | C9 | C10 | 134.4° | 133.8° |
| C9 | C8 | H13 | 119.4° | 120.2° |
| C2 | C9 | C10 | 107.1° | 106.3° |
| C9 | C10 | C11 | 107.8° | 106.9° |
| C9 | C10 | H14 | 126.1° | 126.5° |
| C10 | C11 | N | 109.1° | 109.5° |
| C10 | C11 | C12 | 128.0° | 125.2° |
| C11 | C10 | H14 | 126.1° | 126.6° |
| N | C11 | C12 | 122.9° | 125.2° |
| C11 | C12 | C13 | 174.6° | 180.0° |
| C12 | C13 | C14 | 176.1° | 179.9° |
| C13 | C14 | N2 | 112.9° | 109.5° |
| C13 | C14 | H15 | 108.6° | 109.5° |
| C13 | C14 | H16 | 108.6° | 109.4° |
| C14 | N2 | C15 | 122.8° | 120.0° |
| C14 | N2 | H17 | 106.0° | 120.0° |
| N2 | C14 | H15 | 108.6° | 109.5° |
| N2 | C14 | H16 | 108.6° | 109.5° |
| N2 | C15 | C16 | 120.2° | 120.0° |
| N2 | C15 | C20 | 120.4° | 120.1° |
| C15 | N2 | H17 | 106.1° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | C20 | 119.4° | 119.9° |
| C15 | C16 | H18 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H19 | 119.9° | 120.0° |
| C17 | C16 | H18 | 119.9° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C17 | C18 | H20 | 120.1° | 120.0° |
| C18 | C17 | H19 | 119.8° | 119.9° |
| C18 | C19 | C20 | 120.4° | 120.2° |
| C18 | C19 | H21 | 119.8° | 119.9° |
| C19 | C18 | H20 | 120.1° | 120.0° |
| C19 | C20 | C15 | 120.0° | 119.9° |
| C19 | C20 | H22 | 120.0° | 120.1° |
| C20 | C19 | H21 | 119.8° | 119.9° |
| C15 | C20 | H22 | 120.0° | 120.1° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H3 | 120.4° | 120.0° |
| C | C1 | N | H4 | 120.4° | 120.0° |
| C | C1 | N | C2 | 86.6° | 90.0° |
| C | C1 | N | C11 | 92.1° | 89.4° |
| C | C1 | H3 | H4 | 118.8° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | N | C2 | C11 | 178.9° | 179.5° |
| C1 | N | C2 | C3 | 0.3° | 0.1° |
| C1 | N | C2 | C9 | 178.9° | 179.3° |
| C1 | N | C11 | C10 | 179.2° | 179.2° |
| C1 | N | C11 | C12 | 1.8° | 0.6° |
| N | C1 | H3 | H4 | 118.8° | 120.0° |
| N | C1 | C | H | 180.0° | 180.0° |
| N | C1 | C | H1 | 60.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C2 | C3 | C9 | 179.1° | 179.1° |
| N | C2 | C3 | C4 | 178.7° | 179.9° |
| N | C2 | C9 | C8 | 178.9° | 179.8° |
| N | C2 | C9 | C10 | 0.3° | 0.1° |
| C2 | N | C11 | C10 | 0.3° | 0.3° |
| C2 | N | C11 | C12 | 177.0° | 179.9° |
| C2 | N | C1 | H3 | 153.0° | 149.9° |
| C2 | N | C1 | H4 | 33.8° | 30.0° |
| N | C2 | C3 | H5 | 1.4° | 0.6° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C9 | C8 | 0.4° | 0.5° |
| C3 | C2 | C9 | C10 | 179.6° | 179.4° |
| C3 | C2 | N | C11 | 179.2° | 179.4° |
| C2 | C3 | C4 | H6 | 179.9° | 179.4° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 177.3° | 180.0° |
| C3 | C4 | C5 | C8 | 0.7° | 0.1° |
| C4 | C3 | C2 | C9 | 0.5° | 0.8° |
| C4 | C5 | C6 | C8 | 178.0° | 179.9° |
| C4 | C5 | C6 | N1 | 95.7° | 90.0° |
| C4 | C5 | C8 | C9 | 0.8° | 0.4° |
| C4 | C5 | C8 | H13 | 179.2° | 179.9° |
| C4 | C5 | C6 | H7 | 144.1° | 150.1° |
| C4 | C5 | C6 | H8 | 24.5° | 30.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.9° |
| C5 | C6 | N1 | H7 | 120.2° | 120.0° |
| C5 | C6 | N1 | H8 | 120.2° | 120.0° |
| C5 | C6 | N1 | C7 | 170.0° | 180.0° |
| C6 | C5 | C8 | C9 | 177.3° | 179.7° |
| C5 | C6 | N1 | H9 | 69.6° | 56.0° |
| C6 | C5 | C8 | H13 | 2.7° | 0.0° |
| C5 | C6 | H7 | H8 | 119.4° | 120.0° |
| C6 | C5 | C4 | H6 | 2.7° | 0.1° |
| C6 | N1 | C7 | H9 | 120.4° | 124.0° |
| N1 | C6 | C5 | C8 | 82.3° | 90.0° |
| C6 | N1 | C7 | H10 | 180.0° | 180.0° |
| C6 | N1 | C7 | H11 | 60.0° | 60.0° |
| C6 | N1 | C7 | H12 | 60.0° | 60.0° |
| N1 | C6 | H7 | H8 | 119.4° | 120.0° |
| N1 | C7 | H10 | H11 | 120.0° | 120.0° |
| N1 | C7 | H10 | H12 | 120.0° | 120.0° |
| N1 | C7 | H11 | H12 | 120.0° | 120.0° |
| C7 | N1 | C6 | H7 | 49.8° | 60.0° |
| C7 | N1 | C6 | H8 | 69.8° | 60.0° |
| C5 | C8 | C9 | H13 | 180.0° | 179.7° |
| C5 | C8 | C9 | C2 | 0.2° | 0.1° |
| C5 | C8 | C9 | C10 | 178.7° | 180.0° |
| C8 | C5 | C6 | H7 | 37.9° | 30.0° |
| C8 | C5 | C6 | H8 | 157.5° | 150.0° |
| C8 | C5 | C4 | H6 | 179.3° | 180.0° |
| C8 | C9 | C2 | C10 | 179.1° | 179.9° |
| C8 | C9 | C10 | C11 | 178.5° | 180.0° |
| C8 | C9 | C10 | H14 | 1.5° | 0.0° |
| C2 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C2 | N | C11 | 0.0° | 0.2° |
| C2 | C9 | C8 | H13 | 179.8° | 179.8° |
| C9 | C2 | C3 | H5 | 179.5° | 179.8° |
| C2 | C9 | C10 | H14 | 179.5° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | N | 0.5° | 0.2° |
| C9 | C10 | C11 | C12 | 176.7° | 180.0° |
| C10 | C9 | C8 | H13 | 1.3° | 0.3° |
| C10 | C11 | N | C12 | 177.4° | 179.8° |
| C10 | C11 | C12 | C13 | 9.9° | 27.2° |
| N | C11 | C12 | C13 | 166.9° | 152.6° |
| C11 | N | C1 | H3 | 28.3° | 30.6° |
| C11 | N | C1 | H4 | 147.5° | 150.6° |
| N | C11 | C10 | H14 | 179.5° | 179.8° |
| C11 | C12 | C13 | C14 | 9.6° | 149.2° |
| C12 | C11 | C10 | H14 | 3.3° | 0.0° |
| C12 | C13 | C14 | N2 | 87.0° | 58.1° |
| C12 | C13 | C14 | H15 | 33.5° | 62.0° |
| C12 | C13 | C14 | H16 | 152.5° | 178.1° |
| C13 | C14 | N2 | H15 | 120.5° | 120.1° |
| C13 | C14 | N2 | H16 | 120.5° | 119.9° |
| C13 | C14 | N2 | C15 | 65.6° | 180.0° |
| C13 | C14 | N2 | H17 | 172.5° | 0.1° |
| C13 | C14 | H15 | H16 | 118.4° | 119.9° |
| C14 | N2 | C15 | H17 | 121.8° | 179.9° |
| C14 | N2 | C15 | C16 | 167.0° | 180.0° |
| C14 | N2 | C15 | C20 | 14.8° | 0.2° |
| N2 | C14 | H15 | H16 | 118.4° | 120.0° |
| N2 | C15 | C16 | C20 | 178.2° | 179.8° |
| N2 | C15 | C16 | C17 | 177.5° | 179.7° |
| N2 | C15 | C20 | C19 | 177.4° | 180.0° |
| C15 | N2 | C14 | H15 | 54.8° | 59.9° |
| C15 | N2 | C14 | H16 | 173.8° | 60.1° |
| N2 | C15 | C20 | H22 | 2.6° | 0.1° |
| N2 | C15 | C16 | H18 | 2.5° | 0.1° |
| C15 | C16 | C17 | H18 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.5° |
| C16 | C15 | C20 | C19 | 0.9° | 0.2° |
| C16 | C15 | N2 | H17 | 71.1° | 0.1° |
| C16 | C15 | C20 | H22 | 179.2° | 179.8° |
| C15 | C16 | C17 | H19 | 179.8° | 179.8° |
| C16 | C17 | C18 | H19 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C17 | C16 | C15 | C20 | 0.7° | 0.5° |
| C16 | C17 | C18 | H20 | 179.7° | 179.8° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H21 | 179.8° | 180.0° |
| C18 | C17 | C16 | H18 | 179.9° | 179.6° |
| C18 | C19 | C20 | H21 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.4° | 0.0° |
| C18 | C19 | C20 | H22 | 179.7° | 179.9° |
| C19 | C18 | C17 | H19 | 179.7° | 180.0° |
| C19 | C20 | C15 | H22 | 180.0° | 180.0° |
| C20 | C19 | C18 | H20 | 179.8° | 179.9° |
| C20 | C15 | N2 | H17 | 107.1° | 179.7° |
| C15 | C20 | C19 | H21 | 179.6° | 180.0° |
| C20 | C15 | C16 | H18 | 179.2° | 179.7° |
| H9 | N1 | C7 | H10 | 59.6° | 56.1° |
| H9 | N1 | C7 | H11 | 179.6° | 176.0° |
| H9 | N1 | C7 | H12 | 60.4° | 64.0° |
| H9 | N1 | C6 | H7 | 170.2° | 63.9° |
| H9 | N1 | C6 | H8 | 50.6° | 176.1° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
| H17 | N2 | C14 | H15 | 67.0° | 120.0° |
| H17 | N2 | C14 | H16 | 52.0° | 120.0° |
| H3 | C1 | C | H | 59.6° | 60.0° |
| H3 | C1 | C | H1 | 60.4° | 180.0° |
| H3 | C1 | C | H2 | 179.6° | 60.1° |
| H4 | C1 | C | H | 59.7° | 60.0° |
| H4 | C1 | C | H1 | 179.6° | 60.0° |
| H4 | C1 | C | H2 | 60.4° | 180.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.1° |
| H | C | H1 | H2 | 120.0° | 120.0° |
| H22 | C20 | C19 | H21 | 0.3° | 0.0° |
| H21 | C19 | C18 | H20 | 0.2° | 0.1° |
| H20 | C18 | C17 | H19 | 0.3° | 0.1° |
| H19 | C17 | C16 | H18 | 0.2° | 0.1° |
