A1IBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C15 | F1 | sing | 1.35Å | 1.35Å | |
| C9 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C8 | sing | 1.40Å | 1.40Å | |
| C8 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| C18 | N2 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C19 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H16 | 120.0° | 119.9° |
| C12 | C13 | H17 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H15 | 120.0° | 120.0° |
| C11 | C12 | H16 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H17 | 120.0° | 120.0° |
| C13 | C14 | H18 | 120.0° | 120.0° |
| C11 | C10 | C15 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C10 | C11 | H15 | 120.0° | 120.0° |
| C14 | C15 | C10 | 119.9° | 119.9° |
| C14 | C15 | F1 | 120.0° | 120.0° |
| C15 | C14 | H18 | 120.0° | 120.0° |
| C15 | C10 | C9 | 120.0° | 120.0° |
| C10 | C15 | F1 | 120.1° | 120.0° |
| C10 | C9 | N3 | 109.5° | 109.5° |
| C10 | C9 | H13 | 109.5° | 109.4° |
| C10 | C9 | H14 | 109.5° | 109.5° |
| C9 | N3 | C8 | 120.1° | 120.0° |
| C9 | N3 | H12 | 106.8° | 120.0° |
| N3 | C9 | H13 | 109.5° | 109.4° |
| N3 | C9 | H14 | 109.5° | 109.5° |
| N3 | C8 | C16 | 120.0° | 120.1° |
| N3 | C8 | C7 | 120.1° | 120.1° |
| C8 | N3 | H12 | 106.7° | 120.0° |
| C16 | C8 | C7 | 119.9° | 119.9° |
| C8 | C16 | C17 | 119.9° | 119.9° |
| C8 | C16 | H19 | 120.0° | 120.1° |
| C8 | C7 | C6 | 119.9° | 119.9° |
| C8 | C7 | H11 | 120.1° | 120.0° |
| C16 | C17 | C5 | 120.1° | 120.0° |
| C17 | C16 | H19 | 120.1° | 120.0° |
| C16 | C17 | H20 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C7 | C6 | H10 | 119.9° | 120.0° |
| C6 | C7 | H11 | 120.0° | 120.0° |
| C17 | C5 | C6 | 120.2° | 120.2° |
| C17 | C5 | C4 | 119.9° | 119.9° |
| C5 | C17 | H20 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.9° | 119.9° |
| C5 | C6 | H10 | 120.0° | 120.0° |
| C5 | C4 | N2 | 109.5° | 109.5° |
| C5 | C4 | H8 | 109.5° | 109.5° |
| C5 | C4 | H9 | 109.4° | 109.5° |
| C4 | N2 | C18 | 106.7° | 111.0° |
| C4 | N2 | C3 | 106.7° | 111.0° |
| N2 | C4 | H8 | 109.5° | 109.4° |
| N2 | C4 | H9 | 109.5° | 109.4° |
| N2 | C18 | C19 | 109.6° | 109.4° |
| C18 | N2 | C3 | 106.9° | 110.9° |
| N2 | C18 | H22 | 109.4° | 109.5° |
| N2 | C18 | H21 | 109.4° | 109.5° |
| C18 | C19 | N1 | 109.6° | 109.4° |
| C19 | C18 | H22 | 109.4° | 109.5° |
| C19 | C18 | H21 | 109.5° | 109.4° |
| C18 | C19 | H23 | 109.4° | 109.5° |
| C18 | C19 | H24 | 109.4° | 109.5° |
| N2 | C3 | C2 | 109.7° | 109.4° |
| N2 | C3 | H6 | 109.4° | 109.5° |
| N2 | C3 | H7 | 109.4° | 109.5° |
| C3 | C2 | N1 | 109.6° | 109.3° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C19 | N1 | C2 | 106.9° | 110.9° |
| C19 | N1 | C1 | 106.7° | 111.0° |
| N1 | C19 | H23 | 109.4° | 109.5° |
| N1 | C19 | H24 | 109.4° | 109.5° |
| C2 | N1 | C1 | 106.7° | 111.0° |
| N1 | C2 | H4 | 109.4° | 109.5° |
| N1 | C2 | H5 | 109.4° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H22 | C18 | H21 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | H18 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H15 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.3° | 0.1° |
| C12 | C11 | C10 | C9 | 180.0° | 179.7° |
| C11 | C12 | C13 | H17 | 179.9° | 180.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.6° | 0.1° |
| C13 | C14 | C15 | F1 | 180.0° | 179.7° |
| C14 | C13 | C12 | H16 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.1° |
| C11 | C10 | C15 | C9 | 179.7° | 179.6° |
| C11 | C10 | C15 | F1 | 180.0° | 179.7° |
| C11 | C10 | C9 | N3 | 105.0° | 99.7° |
| C11 | C10 | C9 | H13 | 135.0° | 140.4° |
| C11 | C10 | C9 | H14 | 15.0° | 20.4° |
| C10 | C11 | C12 | H16 | 179.9° | 180.0° |
| C14 | C15 | C10 | F1 | 179.5° | 179.8° |
| C14 | C15 | C10 | C9 | 179.7° | 179.8° |
| C15 | C14 | C13 | H17 | 179.7° | 179.9° |
| C15 | C10 | C9 | N3 | 75.3° | 79.9° |
| C15 | C10 | C9 | H13 | 44.7° | 40.0° |
| C15 | C10 | C9 | H14 | 164.7° | 160.0° |
| C15 | C10 | C11 | H15 | 179.7° | 180.0° |
| C10 | C15 | C14 | H18 | 179.4° | 179.9° |
| C9 | C10 | C15 | F1 | 0.3° | 0.0° |
| C10 | C9 | N3 | H13 | 120.0° | 120.0° |
| C10 | C9 | N3 | H14 | 120.0° | 120.1° |
| C10 | C9 | N3 | C8 | 179.9° | 180.0° |
| C10 | C9 | N3 | H12 | 58.6° | 0.0° |
| C10 | C9 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | C11 | H15 | 0.0° | 0.4° |
| F1 | C15 | C14 | H18 | 0.0° | 0.2° |
| C9 | N3 | C8 | H12 | 121.5° | 180.0° |
| C9 | N3 | C8 | C16 | 0.1° | 180.0° |
| C9 | N3 | C8 | C7 | 180.0° | 0.3° |
| N3 | C9 | H13 | H14 | 120.0° | 120.0° |
| N3 | C8 | C16 | C7 | 179.8° | 179.8° |
| N3 | C8 | C16 | C17 | 179.7° | 180.0° |
| N3 | C8 | C7 | C6 | 180.0° | 179.7° |
| N3 | C8 | C7 | H11 | 0.0° | 0.2° |
| C8 | N3 | C9 | H13 | 59.9° | 60.0° |
| C8 | N3 | C9 | H14 | 60.1° | 60.0° |
| N3 | C8 | C16 | H19 | 0.3° | 0.3° |
| C8 | C16 | C17 | H19 | 180.0° | 179.7° |
| C16 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C16 | C17 | C5 | 0.5° | 0.5° |
| C16 | C8 | C7 | H11 | 179.8° | 180.0° |
| C16 | C8 | N3 | H12 | 121.4° | 0.0° |
| C8 | C16 | C17 | H20 | 179.6° | 180.0° |
| C7 | C8 | C16 | C17 | 0.1° | 0.2° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H10 | 179.9° | 180.0° |
| C7 | C8 | N3 | H12 | 58.5° | 179.7° |
| C7 | C8 | C16 | H19 | 179.9° | 180.0° |
| C16 | C17 | C5 | H20 | 180.0° | 179.5° |
| C16 | C17 | C5 | C6 | 0.5° | 0.5° |
| C16 | C17 | C5 | C4 | 179.8° | 179.7° |
| C7 | C6 | C5 | C17 | 0.2° | 0.2° |
| C7 | C6 | C5 | H10 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C17 | C5 | C6 | C4 | 179.7° | 179.7° |
| C17 | C5 | C4 | N2 | 90.2° | 90.3° |
| C17 | C5 | C4 | H8 | 29.8° | 149.7° |
| C17 | C5 | C4 | H9 | 149.8° | 29.7° |
| C17 | C5 | C6 | H10 | 179.8° | 179.7° |
| C5 | C17 | C16 | H19 | 179.5° | 179.7° |
| C6 | C5 | C4 | N2 | 90.0° | 90.0° |
| C6 | C5 | C4 | H8 | 150.0° | 30.0° |
| C6 | C5 | C4 | H9 | 30.0° | 150.1° |
| C5 | C6 | C7 | H11 | 179.9° | 180.0° |
| C6 | C5 | C17 | H20 | 179.5° | 180.0° |
| C5 | C4 | N2 | H8 | 120.0° | 120.0° |
| C5 | C4 | N2 | H9 | 120.0° | 120.0° |
| C5 | C4 | N2 | C18 | 76.0° | 66.2° |
| C5 | C4 | N2 | C3 | 170.0° | 170.0° |
| C5 | C4 | H8 | H9 | 120.0° | 120.1° |
| C4 | C5 | C6 | H10 | 0.1° | 0.0° |
| C4 | C5 | C17 | H20 | 0.2° | 0.3° |
| C4 | N2 | C18 | C3 | 113.9° | 123.9° |
| C4 | N2 | C18 | C19 | 175.1° | 176.8° |
| C4 | N2 | C3 | C2 | 175.1° | 176.8° |
| C4 | N2 | C3 | H6 | 55.1° | 56.9° |
| C4 | N2 | C3 | H7 | 64.9° | 63.2° |
| N2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C4 | N2 | C18 | H22 | 64.9° | 56.8° |
| C4 | N2 | C18 | H21 | 55.0° | 63.2° |
| N2 | C18 | C19 | H22 | 120.0° | 120.0° |
| N2 | C18 | C19 | H21 | 120.0° | 120.0° |
| C18 | N2 | C3 | C2 | 61.2° | 59.3° |
| N2 | C18 | C19 | N1 | 62.9° | 58.4° |
| C18 | N2 | C3 | H6 | 58.8° | 179.3° |
| C18 | N2 | C3 | H7 | 178.8° | 60.7° |
| C18 | N2 | C4 | H8 | 44.0° | 173.8° |
| C18 | N2 | C4 | H9 | 164.0° | 53.8° |
| N2 | C18 | H22 | H21 | 119.9° | 120.1° |
| N2 | C18 | C19 | H23 | 57.1° | 178.4° |
| N2 | C18 | C19 | H24 | 177.0° | 61.6° |
| C19 | C18 | N2 | C3 | 61.2° | 59.3° |
| C18 | C19 | N1 | H23 | 120.0° | 120.0° |
| C18 | C19 | N1 | H24 | 120.0° | 119.9° |
| C18 | C19 | N1 | C2 | 61.3° | 59.3° |
| C18 | C19 | N1 | C1 | 175.1° | 176.8° |
| C19 | C18 | H22 | H21 | 120.0° | 120.0° |
| C18 | C19 | H23 | H24 | 119.9° | 120.0° |
| N2 | C3 | C2 | H6 | 120.0° | 120.0° |
| N2 | C3 | C2 | H7 | 120.0° | 120.0° |
| N2 | C3 | C2 | N1 | 62.9° | 58.4° |
| N2 | C3 | C2 | H4 | 177.0° | 61.6° |
| N2 | C3 | C2 | H5 | 57.1° | 178.4° |
| N2 | C3 | H6 | H7 | 119.9° | 120.1° |
| C3 | N2 | C4 | H8 | 70.0° | 50.0° |
| C3 | N2 | C4 | H9 | 50.0° | 70.0° |
| C3 | N2 | C18 | H22 | 178.8° | 179.3° |
| C3 | N2 | C18 | H21 | 58.9° | 60.6° |
| C3 | C2 | N1 | C19 | 61.2° | 59.3° |
| C3 | C2 | N1 | H4 | 120.0° | 119.9° |
| C3 | C2 | N1 | H5 | 120.0° | 120.0° |
| C3 | C2 | N1 | C1 | 175.1° | 176.8° |
| C3 | C2 | H4 | H5 | 119.9° | 120.1° |
| C2 | C3 | H6 | H7 | 119.9° | 120.0° |
| C19 | N1 | C2 | C1 | 113.8° | 123.9° |
| C19 | N1 | C1 | H2 | 180.0° | 63.8° |
| C19 | N1 | C1 | H1 | 60.0° | 56.2° |
| C19 | N1 | C1 | H3 | 60.0° | 176.2° |
| C19 | N1 | C2 | H4 | 178.7° | 60.6° |
| C19 | N1 | C2 | H5 | 58.8° | 179.3° |
| N1 | C19 | C18 | H22 | 177.1° | 178.4° |
| N1 | C19 | C18 | H21 | 57.1° | 61.6° |
| N1 | C19 | H23 | H24 | 119.9° | 120.0° |
| C2 | N1 | C1 | H2 | 66.0° | 60.0° |
| C2 | N1 | C1 | H1 | 54.0° | 180.0° |
| C2 | N1 | C1 | H3 | 174.0° | 60.0° |
| N1 | C2 | H4 | H5 | 119.9° | 120.1° |
| N1 | C2 | C3 | H6 | 57.1° | 178.4° |
| N1 | C2 | C3 | H7 | 177.1° | 61.6° |
| C2 | N1 | C19 | H23 | 58.7° | 179.3° |
| C2 | N1 | C19 | H24 | 178.7° | 60.6° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 64.9° | 63.2° |
| C1 | N1 | C2 | H5 | 55.0° | 56.9° |
| C1 | N1 | C19 | H23 | 55.1° | 56.8° |
| C1 | N1 | C19 | H24 | 64.8° | 63.2° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H6 | 63.0° | 58.5° |
| H4 | C2 | C3 | H7 | 57.0° | 178.5° |
| H5 | C2 | C3 | H6 | 177.1° | 61.6° |
| H5 | C2 | C3 | H7 | 62.9° | 58.4° |
| H10 | C6 | C7 | H11 | 0.2° | 0.1° |
| H12 | N3 | C9 | H13 | 178.6° | 120.0° |
| H12 | N3 | C9 | H14 | 61.4° | 120.0° |
| H15 | C11 | C12 | H16 | 0.0° | 0.1° |
| H16 | C12 | C13 | H17 | 0.1° | 0.0° |
| H17 | C13 | C14 | H18 | 0.4° | 0.0° |
| H19 | C16 | C17 | H20 | 0.4° | 0.3° |
| H22 | C18 | C19 | H23 | 62.9° | 61.6° |
| H22 | C18 | C19 | H24 | 57.0° | 58.5° |
| H21 | C18 | C19 | H23 | 177.1° | 58.4° |
| H21 | C18 | C19 | H24 | 63.0° | 178.5° |
