A1B84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | trip | 1.14Å | 1.15Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C10 | sing | 1.48Å | 1.47Å | |
| C2 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.50Å | |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 177.9° | 180.0° |
| C1 | C2 | N2 | 109.6° | 109.5° |
| C1 | C2 | C11 | 111.8° | 109.4° |
| C1 | C2 | H1 | 107.0° | 109.5° |
| C2 | N2 | C3 | 121.0° | 120.0° |
| N2 | C2 | C11 | 114.0° | 109.5° |
| N2 | C2 | H1 | 107.4° | 109.5° |
| C2 | N2 | H2 | 106.5° | 120.0° |
| N2 | C3 | C4 | 118.6° | 120.0° |
| N2 | C3 | C8 | 120.2° | 120.1° |
| C3 | N2 | H2 | 106.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C4 | C3 | C8 | 121.0° | 119.9° |
| C3 | C4 | H3 | 119.9° | 120.1° |
| C4 | C5 | C6 | 119.0° | 120.1° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | H4 | 120.5° | 119.9° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C5 | C6 | C10 | 129.4° | 131.7° |
| C6 | C5 | H4 | 120.5° | 119.9° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C6 | C7 | C9 | 109.1° | 108.2° |
| C7 | C6 | C10 | 109.5° | 108.3° |
| C8 | C7 | C9 | 130.1° | 131.7° |
| C7 | C8 | C3 | 118.0° | 120.0° |
| C7 | C8 | H5 | 121.0° | 120.1° |
| C7 | C9 | N3 | 101.1° | 105.7° |
| C7 | C9 | H7 | 111.5° | 110.2° |
| C7 | C9 | H6 | 111.5° | 110.2° |
| C9 | N3 | C10 | 108.0° | 103.9° |
| C9 | N3 | H17 | 109.9° | 111.0° |
| N3 | C9 | H7 | 111.5° | 110.2° |
| N3 | C9 | H6 | 111.5° | 110.2° |
| N3 | C10 | C6 | 100.5° | 105.7° |
| C10 | N3 | H17 | 109.8° | 110.9° |
| N3 | C10 | H10 | 111.6° | 110.2° |
| N3 | C10 | H9 | 111.7° | 110.2° |
| C2 | C11 | C12 | 121.5° | 120.7° |
| C2 | C11 | C19 | 119.6° | 120.6° |
| C11 | C2 | H1 | 106.7° | 109.4° |
| C11 | C12 | N4 | 122.8° | 121.9° |
| C12 | C11 | C19 | 118.9° | 118.7° |
| C11 | C12 | H11 | 118.6° | 119.1° |
| C12 | N4 | C13 | 118.9° | 122.8° |
| N4 | C12 | H11 | 118.6° | 119.0° |
| N4 | C13 | C14 | 124.2° | 119.9° |
| N4 | C13 | H12 | 117.9° | 120.1° |
| C13 | C14 | C15 | 124.0° | 122.1° |
| C13 | C14 | C19 | 116.7° | 118.6° |
| C14 | C13 | H12 | 117.9° | 120.1° |
| C14 | C15 | C16 | 120.1° | 119.5° |
| C15 | C14 | C19 | 119.3° | 119.3° |
| C14 | C15 | H13 | 119.9° | 120.2° |
| C15 | C16 | C17 | 121.0° | 121.1° |
| C16 | C15 | H13 | 119.9° | 120.3° |
| C15 | C16 | H14 | 119.5° | 119.5° |
| C16 | C17 | C18 | 120.3° | 121.0° |
| C16 | C17 | H15 | 119.8° | 119.5° |
| C17 | C16 | H14 | 119.5° | 119.4° |
| C17 | C18 | C19 | 120.5° | 119.5° |
| C18 | C17 | H15 | 119.8° | 119.5° |
| C17 | C18 | H16 | 119.8° | 120.3° |
| C18 | C19 | C11 | 122.9° | 122.3° |
| C18 | C19 | C14 | 118.8° | 119.5° |
| C19 | C18 | H16 | 119.8° | 120.2° |
| C3 | C8 | H5 | 121.0° | 120.0° |
| C11 | C19 | C14 | 118.4° | 118.2° |
| C6 | C10 | H10 | 111.7° | 110.2° |
| C6 | C10 | H9 | 111.7° | 110.2° |
| H10 | C10 | H9 | 109.5° | 110.2° |
| H7 | C9 | H6 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | N2 | 22.1° | 27.6° |
| N1 | C1 | C2 | C11 | 149.5° | 147.6° |
| N1 | C1 | C2 | H1 | 94.0° | 92.5° |
| C1 | C2 | N2 | C11 | 126.2° | 120.0° |
| C1 | C2 | N2 | H1 | 115.9° | 120.1° |
| C1 | C2 | N2 | C3 | 94.8° | 83.9° |
| C1 | C2 | C11 | H1 | 116.6° | 120.0° |
| C1 | C2 | C11 | C12 | 104.2° | 93.0° |
| C1 | C2 | C11 | C19 | 74.1° | 86.1° |
| C1 | C2 | N2 | H2 | 143.6° | 96.1° |
| C2 | N2 | C3 | H2 | 121.6° | 179.9° |
| C2 | N2 | C3 | C4 | 41.4° | 0.0° |
| N2 | C2 | C11 | H1 | 118.3° | 120.0° |
| N2 | C2 | C11 | C12 | 20.8° | 27.0° |
| C2 | N2 | C3 | C8 | 132.6° | 180.0° |
| N2 | C2 | C11 | C19 | 160.9° | 153.9° |
| N2 | C3 | C4 | C8 | 174.0° | 180.0° |
| N2 | C3 | C4 | C5 | 178.7° | 179.9° |
| N2 | C3 | C8 | C7 | 178.0° | 180.0° |
| C3 | N2 | C2 | C11 | 139.1° | 156.1° |
| N2 | C3 | C4 | H3 | 1.3° | 0.0° |
| N2 | C3 | C8 | H5 | 2.0° | 0.1° |
| C3 | N2 | C2 | H1 | 21.1° | 36.2° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C3 | C8 | C7 | 4.1° | 0.0° |
| C3 | C4 | C5 | H4 | 179.0° | 180.0° |
| C4 | C3 | C8 | H5 | 175.9° | 180.0° |
| C4 | C3 | N2 | H2 | 80.2° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 3.2° | 0.0° |
| C5 | C4 | C3 | C8 | 4.7° | 0.0° |
| C4 | C5 | C6 | C10 | 178.9° | 179.9° |
| C5 | C6 | C7 | C10 | 176.5° | 179.9° |
| C5 | C6 | C7 | C8 | 3.8° | 0.0° |
| C5 | C6 | C7 | C9 | 179.2° | 179.9° |
| C5 | C6 | C10 | N3 | 161.8° | 162.5° |
| C6 | C5 | C4 | H3 | 179.0° | 179.9° |
| C5 | C6 | C10 | H10 | 43.3° | 43.5° |
| C5 | C6 | C10 | H9 | 79.7° | 78.4° |
| C6 | C7 | C8 | C9 | 176.3° | 180.0° |
| C6 | C7 | C9 | N3 | 17.9° | 17.5° |
| C7 | C6 | C10 | N3 | 22.1° | 17.5° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 176.8° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| C7 | C6 | C10 | H10 | 140.7° | 136.6° |
| C7 | C6 | C10 | H9 | 96.4° | 101.5° |
| C6 | C7 | C9 | H7 | 136.5° | 101.5° |
| C6 | C7 | C9 | H6 | 100.8° | 136.5° |
| C8 | C7 | C9 | N3 | 158.8° | 162.5° |
| C7 | C8 | C3 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C10 | 179.7° | 180.0° |
| C8 | C7 | C9 | H7 | 40.1° | 78.4° |
| C8 | C7 | C9 | H6 | 82.6° | 43.5° |
| C7 | C9 | N3 | H7 | 118.6° | 119.1° |
| C7 | C9 | N3 | H6 | 118.6° | 119.0° |
| C7 | C9 | N3 | C10 | 32.6° | 27.6° |
| C9 | C7 | C8 | C3 | 176.4° | 179.9° |
| C9 | C7 | C6 | C10 | 2.7° | 0.0° |
| C7 | C9 | N3 | H17 | 87.2° | 91.7° |
| C9 | C7 | C8 | H5 | 3.5° | 0.0° |
| C7 | C9 | H7 | H6 | 123.9° | 121.9° |
| C9 | N3 | C10 | H17 | 119.8° | 119.4° |
| C9 | N3 | C10 | C6 | 34.0° | 27.7° |
| C9 | N3 | C10 | H10 | 152.5° | 146.8° |
| C9 | N3 | C10 | H9 | 84.6° | 91.4° |
| N3 | C9 | H7 | H6 | 123.9° | 121.9° |
| N3 | C10 | C6 | H10 | 118.5° | 119.1° |
| N3 | C10 | C6 | H9 | 118.5° | 119.0° |
| N3 | C10 | H10 | H9 | 124.1° | 121.8° |
| C10 | N3 | C9 | H7 | 151.2° | 91.4° |
| C10 | N3 | C9 | H6 | 86.0° | 146.7° |
| C2 | C11 | C12 | C19 | 178.2° | 179.1° |
| C2 | C11 | C12 | N4 | 179.5° | 180.0° |
| C2 | C11 | C19 | C18 | 2.4° | 0.8° |
| C2 | C11 | C19 | C14 | 178.6° | 179.7° |
| C11 | C2 | N2 | H2 | 17.4° | 23.9° |
| C2 | C11 | C12 | H11 | 0.6° | 0.0° |
| C11 | C12 | N4 | H11 | 180.0° | 180.0° |
| C11 | C12 | N4 | C13 | 2.6° | 0.6° |
| C12 | C11 | C19 | C18 | 179.3° | 179.9° |
| C12 | C11 | C19 | C14 | 0.3° | 0.6° |
| C12 | C11 | C2 | H1 | 139.2° | 147.0° |
| C12 | N4 | C13 | C14 | 3.2° | 0.0° |
| N4 | C12 | C11 | C19 | 1.2° | 0.9° |
| C12 | N4 | C13 | H12 | 176.8° | 179.8° |
| N4 | C13 | C14 | H12 | 180.0° | 179.7° |
| N4 | C13 | C14 | C15 | 177.1° | 179.8° |
| N4 | C13 | C14 | C19 | 2.3° | 0.3° |
| C13 | N4 | C12 | H11 | 177.4° | 179.4° |
| C13 | C14 | C15 | C19 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 179.2° | 180.0° |
| C13 | C14 | C19 | C18 | 179.8° | 179.5° |
| C13 | C14 | C19 | C11 | 0.8° | 0.0° |
| C13 | C14 | C15 | H13 | 0.8° | 0.1° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.4° |
| C15 | C14 | C19 | C11 | 178.7° | 179.9° |
| C15 | C14 | C13 | H12 | 2.9° | 0.1° |
| C14 | C15 | C16 | H14 | 179.6° | 179.9° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.6° | 0.6° |
| C16 | C15 | C14 | C19 | 1.3° | 0.1° |
| C15 | C16 | C17 | H15 | 178.4° | 179.5° |
| C16 | C17 | C18 | H15 | 180.0° | 179.0° |
| C16 | C17 | C18 | C19 | 2.6° | 1.0° |
| C17 | C16 | C15 | H13 | 179.6° | 179.9° |
| C16 | C17 | C18 | H16 | 177.4° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.0° |
| C17 | C18 | C19 | C11 | 179.4° | 179.6° |
| C17 | C18 | C19 | C14 | 1.6° | 0.9° |
| C18 | C17 | C16 | H14 | 178.4° | 179.5° |
| C18 | C19 | C11 | C14 | 179.0° | 179.5° |
| C19 | C18 | C17 | H15 | 177.4° | 180.0° |
| C8 | C3 | C4 | H3 | 175.3° | 179.9° |
| C8 | C3 | N2 | H2 | 105.7° | 0.1° |
| C19 | C11 | C2 | H1 | 42.6° | 33.9° |
| C19 | C11 | C12 | H11 | 178.8° | 179.2° |
| C11 | C19 | C18 | H16 | 0.6° | 0.6° |
| C6 | C10 | N3 | H17 | 85.8° | 91.7° |
| C10 | C6 | C5 | H4 | 1.1° | 0.1° |
| C6 | C10 | H10 | H9 | 124.2° | 121.9° |
| C19 | C14 | C13 | H12 | 177.7° | 180.0° |
| C19 | C14 | C15 | H13 | 178.7° | 180.0° |
| C14 | C19 | C18 | H16 | 178.4° | 179.9° |
| H17 | N3 | C10 | H10 | 32.8° | 27.4° |
| H17 | N3 | C10 | H9 | 155.7° | 149.2° |
| H17 | N3 | C9 | H7 | 31.5° | 149.3° |
| H17 | N3 | C9 | H6 | 154.2° | 27.3° |
| H3 | C4 | C5 | H4 | 1.0° | 0.1° |
| H13 | C15 | C16 | H14 | 0.4° | 0.0° |
| H15 | C17 | C16 | H14 | 1.6° | 0.5° |
| H15 | C17 | C18 | H16 | 2.6° | 1.0° |
| H1 | C2 | N2 | H2 | 100.5° | 143.9° |
