A1B7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.36Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.49Å | |
| N27 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| N27 | N28 | sing | 1.28Å | 1.34Å | Aromatic |
| C16 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N28 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N6 | sing | 1.39Å | 1.37Å | |
| N13 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| N6 | C2 | sing | 1.47Å | 1.46Å | |
| C4 | N3 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N3 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H9 | sing | 1.01Å | 1.00Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.6° | 120.9° |
| C21 | C22 | C23 | 120.6° | 121.0° |
| C22 | C21 | H18 | 119.7° | 119.6° |
| C21 | C22 | H19 | 119.7° | 119.5° |
| C21 | C20 | C19 | 120.7° | 119.6° |
| C21 | C20 | H17 | 119.7° | 120.2° |
| C20 | C21 | H18 | 119.7° | 119.5° |
| C22 | C23 | C24 | 120.7° | 119.7° |
| C23 | C22 | H19 | 119.7° | 119.5° |
| C22 | C23 | H20 | 119.6° | 120.2° |
| C20 | C19 | C24 | 118.8° | 119.4° |
| C20 | C19 | C18 | 122.5° | 121.1° |
| C19 | C20 | H17 | 119.7° | 120.2° |
| C23 | C24 | C19 | 118.7° | 119.3° |
| C23 | C24 | C25 | 122.8° | 121.1° |
| C24 | C23 | H20 | 119.6° | 120.1° |
| C24 | C19 | C18 | 118.7° | 119.5° |
| C19 | C24 | C25 | 118.5° | 119.6° |
| C19 | C18 | C17 | 121.6° | 119.4° |
| C19 | C18 | H16 | 119.2° | 120.3° |
| C24 | C25 | C26 | 121.1° | 120.0° |
| C24 | C25 | H21 | 119.5° | 120.0° |
| C18 | C17 | C26 | 118.7° | 120.6° |
| C18 | C17 | C16 | 120.5° | 119.7° |
| C17 | C18 | H16 | 119.2° | 120.3° |
| C25 | C26 | C17 | 121.3° | 120.8° |
| C26 | C25 | H21 | 119.4° | 120.0° |
| C25 | C26 | H22 | 119.4° | 119.6° |
| C26 | C17 | C16 | 120.7° | 119.7° |
| C17 | C26 | H22 | 119.4° | 119.6° |
| C17 | C16 | N27 | 114.3° | 120.2° |
| C17 | C16 | C9 | 123.6° | 120.2° |
| C16 | N27 | N28 | 120.6° | 122.3° |
| N27 | C16 | C9 | 122.0° | 119.6° |
| N27 | N28 | C7 | 119.8° | 122.5° |
| C16 | C9 | C10 | 124.6° | 121.1° |
| C16 | C9 | C8 | 116.7° | 117.7° |
| C14 | C15 | C10 | 119.3° | 119.0° |
| C15 | C14 | N13 | 123.7° | 120.8° |
| C15 | C14 | H14 | 118.2° | 119.6° |
| C14 | C15 | H15 | 120.4° | 120.4° |
| C15 | C10 | C9 | 121.5° | 120.9° |
| C15 | C10 | C11 | 117.3° | 118.2° |
| C10 | C15 | H15 | 120.4° | 120.5° |
| N28 | C7 | C8 | 122.6° | 120.0° |
| N28 | C7 | N6 | 116.4° | 120.0° |
| C14 | N13 | C12 | 116.8° | 122.1° |
| N13 | C14 | H14 | 118.1° | 119.6° |
| C10 | C9 | C8 | 118.7° | 121.2° |
| C9 | C10 | C11 | 121.2° | 120.9° |
| C9 | C8 | C7 | 118.2° | 117.9° |
| C9 | C8 | H11 | 120.9° | 121.1° |
| C10 | C11 | C12 | 119.2° | 119.1° |
| C10 | C11 | H12 | 120.4° | 120.5° |
| C8 | C7 | N6 | 121.0° | 120.0° |
| C7 | C8 | H11 | 120.9° | 121.0° |
| C7 | N6 | C5 | 121.4° | 111.0° |
| C7 | N6 | C2 | 120.5° | 110.9° |
| N13 | C12 | C11 | 123.7° | 120.8° |
| N13 | C12 | H13 | 118.1° | 119.6° |
| N6 | C5 | C4 | 110.4° | 109.3° |
| C5 | N6 | C2 | 112.3° | 110.9° |
| N6 | C5 | H7 | 109.2° | 109.5° |
| N6 | C5 | H8 | 109.3° | 109.5° |
| C5 | C4 | N3 | 110.2° | 109.4° |
| C5 | C4 | H5 | 109.3° | 109.5° |
| C5 | C4 | H6 | 109.2° | 109.5° |
| C4 | C5 | H7 | 109.2° | 109.5° |
| C4 | C5 | H8 | 109.2° | 109.5° |
| N6 | C2 | C1 | 110.4° | 109.3° |
| N6 | C2 | H3 | 109.2° | 109.5° |
| N6 | C2 | H4 | 109.2° | 109.5° |
| C4 | N3 | C1 | 111.3° | 110.8° |
| N3 | C4 | H5 | 109.3° | 109.5° |
| N3 | C4 | H6 | 109.3° | 109.5° |
| C4 | N3 | H9 | 109.0° | 111.0° |
| C12 | C11 | H12 | 120.4° | 120.5° |
| C11 | C12 | H13 | 118.1° | 119.5° |
| C2 | C1 | N3 | 110.1° | 109.4° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C1 | C2 | H3 | 109.2° | 109.5° |
| C1 | C2 | H4 | 109.2° | 109.5° |
| N3 | C1 | H1 | 109.3° | 109.5° |
| N3 | C1 | H2 | 109.3° | 109.5° |
| C1 | N3 | H9 | 109.0° | 111.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H18 | 180.0° | 180.0° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C21 | C22 | C23 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C19 | H17 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C21 | C20 | C19 | C18 | 179.3° | 179.9° |
| C20 | C21 | C22 | H19 | 179.9° | 179.9° |
| C22 | C23 | C24 | H20 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.1° | 0.1° |
| C22 | C23 | C24 | C25 | 179.3° | 180.0° |
| C23 | C22 | C21 | H18 | 179.9° | 180.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.1° |
| C20 | C19 | C24 | C18 | 179.5° | 179.9° |
| C20 | C19 | C24 | C25 | 179.4° | 180.0° |
| C20 | C19 | C18 | C17 | 179.3° | 180.0° |
| C20 | C19 | C18 | H16 | 0.7° | 0.1° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C23 | C24 | C19 | C25 | 179.3° | 179.9° |
| C23 | C24 | C19 | C18 | 179.3° | 180.0° |
| C23 | C24 | C25 | C26 | 179.3° | 180.0° |
| C24 | C23 | C22 | H19 | 180.0° | 180.0° |
| C23 | C24 | C25 | H21 | 0.7° | 0.1° |
| C24 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C24 | C25 | C26 | 0.0° | 0.1° |
| C24 | C19 | C18 | H16 | 179.8° | 180.0° |
| C24 | C19 | C20 | H17 | 179.9° | 180.0° |
| C19 | C24 | C23 | H20 | 179.9° | 179.9° |
| C19 | C24 | C25 | H21 | 180.0° | 180.0° |
| C18 | C19 | C24 | C25 | 0.0° | 0.1° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | C26 | 0.3° | 0.1° |
| C19 | C18 | C17 | C16 | 177.5° | 179.8° |
| C18 | C19 | C20 | H17 | 0.7° | 0.1° |
| C24 | C25 | C26 | H21 | 180.0° | 179.9° |
| C24 | C25 | C26 | C17 | 0.1° | 0.1° |
| C25 | C24 | C23 | H20 | 0.7° | 0.0° |
| C24 | C25 | C26 | H22 | 179.9° | 179.7° |
| C18 | C17 | C26 | C25 | 0.3° | 0.1° |
| C18 | C17 | C26 | C16 | 177.8° | 179.7° |
| C18 | C17 | C16 | N27 | 58.5° | 34.2° |
| C18 | C17 | C16 | C9 | 121.9° | 145.3° |
| C18 | C17 | C26 | H22 | 179.7° | 179.7° |
| C25 | C26 | C17 | H22 | 180.0° | 179.8° |
| C25 | C26 | C17 | C16 | 177.5° | 179.8° |
| C26 | C17 | C16 | N27 | 123.8° | 145.5° |
| C26 | C17 | C16 | C9 | 55.8° | 35.0° |
| C26 | C17 | C18 | H16 | 179.7° | 180.0° |
| C17 | C26 | C25 | H21 | 179.9° | 180.0° |
| C17 | C16 | N27 | C9 | 179.6° | 179.5° |
| C17 | C16 | N27 | N28 | 179.1° | 179.7° |
| C17 | C16 | C9 | C10 | 2.3° | 0.0° |
| C17 | C16 | C9 | C8 | 178.9° | 180.0° |
| C16 | C17 | C18 | H16 | 2.5° | 0.3° |
| C16 | C17 | C26 | H22 | 2.5° | 0.0° |
| C16 | N27 | N28 | C7 | 0.2° | 0.5° |
| N27 | C16 | C9 | C10 | 178.2° | 179.5° |
| N27 | C16 | C9 | C8 | 0.7° | 0.5° |
| N28 | N27 | C16 | C9 | 0.5° | 0.8° |
| N27 | N28 | C7 | C8 | 0.1° | 0.1° |
| N27 | N28 | C7 | N6 | 179.9° | 179.7° |
| C16 | C9 | C10 | C15 | 46.7° | 50.3° |
| C16 | C9 | C10 | C8 | 178.8° | 180.0° |
| C16 | C9 | C10 | C11 | 135.8° | 130.0° |
| C16 | C9 | C8 | C7 | 0.6° | 0.0° |
| C16 | C9 | C8 | H11 | 179.4° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C15 | C14 | N13 | H14 | 180.0° | 180.0° |
| C14 | C15 | C10 | C9 | 177.5° | 179.7° |
| C14 | C15 | C10 | C11 | 0.0° | 0.0° |
| C15 | C14 | N13 | C12 | 0.1° | 0.1° |
| C10 | C15 | C14 | N13 | 0.0° | 0.0° |
| C15 | C10 | C9 | C11 | 177.4° | 179.7° |
| C15 | C10 | C9 | C8 | 132.1° | 129.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | C11 | H12 | 180.0° | 179.9° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| N28 | C7 | C8 | C9 | 0.3° | 0.3° |
| N28 | C7 | C8 | N6 | 179.8° | 179.6° |
| N28 | C7 | N6 | C5 | 2.1° | 0.4° |
| N28 | C7 | N6 | C2 | 153.1° | 124.1° |
| N28 | C7 | C8 | H11 | 179.6° | 179.7° |
| C14 | N13 | C12 | C11 | 0.1° | 0.1° |
| C14 | N13 | C12 | H13 | 179.9° | 180.0° |
| N13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.3° | 180.0° |
| C9 | C10 | C11 | C12 | 177.5° | 179.7° |
| C10 | C9 | C8 | H11 | 1.7° | 0.0° |
| C9 | C10 | C11 | H12 | 2.5° | 0.3° |
| C9 | C10 | C15 | H15 | 2.4° | 0.2° |
| C8 | C9 | C10 | C11 | 45.4° | 50.0° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | N6 | 179.9° | 179.9° |
| C10 | C11 | C12 | N13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | C15 | H15 | 180.0° | 180.0° |
| C8 | C7 | N6 | C5 | 178.1° | 180.0° |
| C8 | C7 | N6 | C2 | 27.1° | 56.3° |
| C7 | N6 | C5 | C2 | 153.2° | 123.8° |
| C7 | N6 | C5 | C4 | 142.6° | 176.9° |
| C7 | N6 | C2 | C1 | 157.0° | 176.8° |
| C7 | N6 | C2 | H3 | 36.8° | 63.2° |
| C7 | N6 | C2 | H4 | 82.9° | 56.9° |
| C7 | N6 | C5 | H7 | 22.4° | 56.9° |
| C7 | N6 | C5 | H8 | 97.3° | 63.2° |
| N6 | C7 | C8 | H11 | 0.1° | 0.1° |
| N13 | C12 | C11 | H13 | 180.0° | 179.9° |
| N13 | C12 | C11 | H12 | 179.9° | 179.9° |
| C12 | N13 | C14 | H14 | 179.9° | 179.9° |
| N6 | C5 | C4 | H7 | 120.2° | 119.9° |
| N6 | C5 | C4 | H8 | 120.2° | 119.9° |
| N6 | C5 | C4 | N3 | 61.7° | 58.4° |
| C5 | N6 | C2 | C1 | 49.6° | 59.4° |
| C5 | N6 | C2 | H3 | 169.7° | 60.6° |
| C5 | N6 | C2 | H4 | 70.5° | 179.3° |
| N6 | C5 | C4 | H5 | 58.4° | 178.4° |
| N6 | C5 | C4 | H6 | 178.1° | 61.6° |
| N6 | C5 | H7 | H8 | 119.6° | 120.1° |
| C4 | C5 | N6 | C2 | 10.6° | 59.4° |
| C5 | C4 | N3 | H5 | 120.1° | 120.0° |
| C5 | C4 | N3 | H6 | 120.1° | 120.0° |
| C5 | C4 | N3 | C1 | 48.6° | 59.3° |
| C5 | C4 | H5 | H6 | 119.6° | 120.0° |
| C4 | C5 | H7 | H8 | 119.5° | 120.1° |
| C5 | C4 | N3 | H9 | 168.9° | 64.5° |
| N6 | C2 | C1 | H3 | 120.1° | 120.0° |
| N6 | C2 | C1 | H4 | 120.1° | 119.9° |
| N6 | C2 | C1 | N3 | 62.1° | 58.5° |
| N6 | C2 | C1 | H1 | 58.0° | 61.6° |
| N6 | C2 | C1 | H2 | 177.8° | 178.4° |
| N6 | C2 | H3 | H4 | 119.6° | 120.1° |
| C2 | N6 | C5 | H7 | 130.8° | 179.3° |
| C2 | N6 | C5 | H8 | 109.5° | 60.5° |
| C4 | N3 | C1 | C2 | 10.9° | 59.4° |
| C4 | N3 | C1 | H9 | 120.3° | 123.9° |
| C4 | N3 | C1 | H1 | 109.3° | 60.7° |
| C4 | N3 | C1 | H2 | 130.9° | 179.3° |
| N3 | C4 | H5 | H6 | 119.7° | 120.0° |
| N3 | C4 | C5 | H7 | 178.1° | 178.3° |
| N3 | C4 | C5 | H8 | 58.4° | 61.5° |
| C2 | C1 | N3 | H1 | 120.1° | 120.0° |
| C2 | C1 | N3 | H2 | 120.1° | 119.9° |
| C2 | C1 | H1 | H2 | 119.7° | 120.0° |
| C1 | C2 | H3 | H4 | 119.5° | 120.1° |
| C2 | C1 | N3 | H9 | 109.4° | 64.5° |
| N3 | C1 | H1 | H2 | 119.7° | 120.0° |
| N3 | C1 | C2 | H3 | 177.8° | 61.5° |
| N3 | C1 | C2 | H4 | 58.0° | 178.4° |
| C1 | N3 | C4 | H5 | 71.5° | 179.4° |
| C1 | N3 | C4 | H6 | 168.7° | 60.7° |
| H1 | C1 | C2 | H3 | 62.1° | 178.5° |
| H1 | C1 | C2 | H4 | 178.1° | 58.4° |
| H1 | C1 | N3 | H9 | 130.5° | 175.4° |
| H2 | C1 | C2 | H3 | 57.7° | 58.4° |
| H2 | C1 | C2 | H4 | 62.0° | 61.7° |
| H2 | C1 | N3 | H9 | 10.7° | 55.4° |
| H5 | C4 | C5 | H7 | 61.8° | 61.6° |
| H5 | C4 | C5 | H8 | 178.6° | 58.5° |
| H5 | C4 | N3 | H9 | 48.8° | 55.5° |
| H6 | C4 | C5 | H7 | 58.0° | 58.3° |
| H6 | C4 | C5 | H8 | 61.7° | 178.4° |
| H6 | C4 | N3 | H9 | 71.0° | 175.4° |
| H12 | C11 | C12 | H13 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H17 | C20 | C21 | H18 | 0.0° | 0.0° |
| H18 | C21 | C22 | H19 | 0.0° | 0.0° |
| H19 | C22 | C23 | H20 | 0.0° | 0.0° |
| H21 | C25 | C26 | H22 | 0.1° | 0.2° |
