89F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C18 | sing | 1.47Å | 1.49Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C18 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | N1 | sing | 1.47Å | 1.45Å | |
| C13 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C7 | sing | 1.37Å | 1.44Å | Aromatic |
| C10 | C20 | sing | 1.49Å | 1.54Å | |
| C7 | S2 | sing | 1.76Å | 1.89Å | |
| C20 | C6 | sing | 1.49Å | 1.51Å | |
| C11 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C6 | sing | 1.47Å | 1.50Å | |
| C6 | C2 | sing | 1.50Å | 1.52Å | |
| S2 | C1 | sing | 1.76Å | 1.86Å | |
| C2 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C2 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.42Å | Aromatic |
| C12 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.85Å | |
| S1 | C8 | sing | 1.81Å | 1.83Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C19 | C16 | 119.8° | 120.5° |
| C19 | C15 | C13 | 120.2° | 119.8° |
| C19 | C15 | H18 | 119.9° | 120.1° |
| C15 | C19 | H24 | 120.1° | 119.8° |
| C19 | C16 | C10 | 121.3° | 119.8° |
| C19 | C16 | H19 | 119.3° | 120.1° |
| C16 | C19 | H24 | 120.1° | 119.7° |
| C15 | C13 | C7 | 121.9° | 119.1° |
| C15 | C13 | H15 | 119.1° | 120.4° |
| C13 | C15 | H18 | 119.9° | 120.1° |
| C16 | C10 | C7 | 119.1° | 119.3° |
| C16 | C10 | C20 | 116.7° | 119.2° |
| C10 | C16 | H19 | 119.4° | 120.1° |
| C5 | N2 | C18 | 111.0° | 111.0° |
| C5 | N2 | C11 | 110.6° | 111.0° |
| N2 | C5 | H7 | 109.5° | 109.5° |
| N2 | C5 | H8 | 109.5° | 109.5° |
| N2 | C5 | H9 | 109.4° | 109.5° |
| C18 | N2 | C11 | 111.0° | 110.8° |
| N2 | C18 | C14 | 108.5° | 109.3° |
| N2 | C18 | H22 | 109.7° | 109.5° |
| N2 | C18 | H23 | 109.7° | 109.5° |
| N2 | C11 | C17 | 111.6° | 109.3° |
| N2 | C11 | H13 | 108.9° | 109.6° |
| N2 | C11 | H14 | 108.9° | 109.5° |
| C18 | C14 | N1 | 109.3° | 109.4° |
| C18 | C14 | H16 | 109.5° | 109.5° |
| C18 | C14 | H17 | 109.5° | 109.6° |
| C14 | C18 | H22 | 109.7° | 109.5° |
| C14 | C18 | H23 | 109.7° | 109.5° |
| C14 | N1 | C17 | 108.8° | 110.9° |
| C14 | N1 | C6 | 112.6° | 111.0° |
| N1 | C14 | H16 | 109.5° | 109.4° |
| N1 | C14 | H17 | 109.5° | 109.5° |
| C13 | C7 | C10 | 117.6° | 121.4° |
| C13 | C7 | S2 | 114.8° | 120.5° |
| C7 | C13 | H15 | 119.0° | 120.4° |
| C7 | C10 | C20 | 124.2° | 121.5° |
| C10 | C7 | S2 | 127.6° | 118.0° |
| C10 | C20 | C6 | 112.4° | 112.4° |
| C10 | C20 | H25 | 108.8° | 108.9° |
| C10 | C20 | H26 | 108.7° | 108.9° |
| C7 | S2 | C1 | 112.2° | 105.6° |
| C20 | C6 | N1 | 111.9° | 108.1° |
| C20 | C6 | C2 | 106.7° | 116.3° |
| C20 | C6 | H1 | 109.8° | 108.1° |
| C6 | C20 | H25 | 108.7° | 108.8° |
| C6 | C20 | H26 | 108.8° | 108.9° |
| C11 | C17 | N1 | 111.3° | 109.4° |
| C17 | C11 | H13 | 108.9° | 109.5° |
| C17 | C11 | H14 | 108.9° | 109.5° |
| C11 | C17 | H20 | 109.0° | 109.5° |
| C11 | C17 | H21 | 109.0° | 109.5° |
| C17 | N1 | C6 | 110.3° | 111.0° |
| N1 | C17 | H20 | 109.0° | 109.5° |
| N1 | C17 | H21 | 109.0° | 109.5° |
| N1 | C6 | C2 | 108.7° | 108.1° |
| N1 | C6 | H1 | 110.0° | 107.9° |
| C6 | C2 | C1 | 119.2° | 129.3° |
| C6 | C2 | C9 | 120.9° | 112.2° |
| C2 | C6 | H1 | 109.7° | 108.0° |
| S2 | C1 | C2 | 124.0° | 126.4° |
| S2 | C1 | C3 | 117.0° | 114.6° |
| C1 | C2 | C9 | 119.9° | 118.5° |
| C2 | C1 | C3 | 119.1° | 119.1° |
| C2 | C9 | C12 | 121.0° | 122.2° |
| C2 | C9 | H2 | 119.5° | 118.9° |
| C1 | C3 | C4 | 120.9° | 122.1° |
| C1 | C3 | H6 | 119.6° | 118.9° |
| C9 | C12 | C4 | 119.1° | 119.1° |
| C9 | C12 | S1 | 120.1° | 120.5° |
| C12 | C9 | H2 | 119.5° | 118.9° |
| C3 | C4 | C12 | 120.1° | 119.0° |
| C3 | C4 | H3 | 119.9° | 120.5° |
| C4 | C3 | H6 | 119.6° | 118.9° |
| C4 | C12 | S1 | 120.9° | 120.4° |
| C12 | C4 | H3 | 120.0° | 120.5° |
| C12 | S1 | C8 | 100.6° | 103.0° |
| S1 | C8 | H10 | 109.5° | 109.5° |
| S1 | C8 | H11 | 109.5° | 109.5° |
| S1 | C8 | H12 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H25 | C20 | H26 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C19 | C16 | H24 | 180.0° | 179.9° |
| C19 | C15 | C13 | H18 | 180.0° | 179.9° |
| C15 | C19 | C16 | C10 | 0.2° | 0.2° |
| C19 | C15 | C13 | C7 | 0.2° | 0.4° |
| C19 | C15 | C13 | H15 | 179.8° | 179.6° |
| C15 | C19 | C16 | H19 | 179.8° | 179.8° |
| C16 | C19 | C15 | C13 | 0.2° | 0.8° |
| C19 | C16 | C10 | H19 | 180.0° | 180.0° |
| C19 | C16 | C10 | C7 | 0.2° | 1.5° |
| C19 | C16 | C10 | C20 | 179.7° | 177.4° |
| C16 | C19 | C15 | H18 | 179.8° | 179.4° |
| C15 | C13 | C7 | H15 | 180.0° | 180.0° |
| C15 | C13 | C7 | C10 | 0.1° | 1.0° |
| C15 | C13 | C7 | S2 | 178.3° | 178.8° |
| C13 | C15 | C19 | H24 | 179.8° | 179.2° |
| C16 | C10 | C7 | C13 | 0.1° | 1.9° |
| C16 | C10 | C7 | C20 | 179.8° | 178.9° |
| C16 | C10 | C7 | S2 | 178.0° | 177.8° |
| C16 | C10 | C20 | C6 | 138.8° | 100.7° |
| C10 | C16 | C19 | H24 | 179.8° | 179.8° |
| C16 | C10 | C20 | H25 | 100.8° | 20.0° |
| C16 | C10 | C20 | H26 | 18.3° | 138.6° |
| C5 | N2 | C18 | C11 | 123.4° | 123.8° |
| C5 | N2 | C18 | C14 | 178.9° | 176.8° |
| C5 | N2 | C11 | C17 | 176.9° | 176.8° |
| N2 | C5 | H7 | H8 | 120.0° | 120.0° |
| N2 | C5 | H7 | H9 | 120.0° | 120.0° |
| N2 | C5 | H8 | H9 | 120.0° | 120.0° |
| C5 | N2 | C11 | H13 | 56.6° | 63.2° |
| C5 | N2 | C11 | H14 | 62.7° | 56.9° |
| C5 | N2 | C18 | H22 | 59.1° | 56.9° |
| C5 | N2 | C18 | H23 | 61.2° | 63.2° |
| N2 | C18 | C14 | H22 | 119.8° | 119.9° |
| N2 | C18 | C14 | H23 | 119.9° | 120.0° |
| N2 | C18 | C14 | N1 | 63.2° | 58.5° |
| C18 | N2 | C11 | C17 | 53.4° | 59.4° |
| C18 | N2 | C5 | H7 | 180.0° | 60.0° |
| C18 | N2 | C5 | H8 | 60.0° | 180.0° |
| C18 | N2 | C5 | H9 | 60.0° | 60.0° |
| C18 | N2 | C11 | H13 | 67.0° | 60.6° |
| C18 | N2 | C11 | H14 | 173.7° | 179.3° |
| N2 | C18 | C14 | H16 | 56.7° | 178.4° |
| N2 | C18 | C14 | H17 | 176.8° | 61.6° |
| N2 | C18 | H22 | H23 | 120.4° | 120.1° |
| C11 | N2 | C18 | C14 | 57.7° | 59.4° |
| N2 | C11 | C17 | H13 | 120.3° | 120.0° |
| N2 | C11 | C17 | H14 | 120.3° | 120.0° |
| N2 | C11 | C17 | N1 | 53.3° | 58.4° |
| C11 | N2 | C5 | H7 | 56.4° | 176.2° |
| C11 | N2 | C5 | H8 | 63.6° | 56.2° |
| C11 | N2 | C5 | H9 | 176.4° | 63.8° |
| N2 | C11 | H13 | H14 | 119.0° | 120.1° |
| N2 | C11 | C17 | H20 | 173.6° | 61.6° |
| N2 | C11 | C17 | H21 | 66.9° | 178.4° |
| C11 | N2 | C18 | H22 | 177.6° | 179.3° |
| C11 | N2 | C18 | H23 | 62.1° | 60.6° |
| C18 | C14 | N1 | H16 | 120.0° | 119.9° |
| C18 | C14 | N1 | H17 | 120.0° | 120.1° |
| C18 | C14 | N1 | C17 | 63.2° | 59.3° |
| C18 | C14 | N1 | C6 | 174.1° | 176.8° |
| C18 | C14 | H16 | H17 | 120.1° | 120.1° |
| C14 | C18 | H22 | H23 | 120.5° | 120.1° |
| C14 | N1 | C6 | C20 | 27.7° | 56.0° |
| C14 | N1 | C17 | C11 | 58.1° | 59.3° |
| C14 | N1 | C17 | C6 | 124.0° | 123.9° |
| C14 | N1 | C6 | C2 | 145.3° | 70.6° |
| C14 | N1 | C6 | H1 | 94.6° | 172.8° |
| N1 | C14 | H16 | H17 | 120.1° | 120.0° |
| C14 | N1 | C17 | H20 | 178.4° | 60.7° |
| C14 | N1 | C17 | H21 | 62.2° | 179.3° |
| N1 | C14 | C18 | H22 | 176.9° | 178.3° |
| N1 | C14 | C18 | H23 | 56.6° | 61.5° |
| C13 | C7 | C10 | S2 | 177.9° | 179.7° |
| C13 | C7 | C10 | C20 | 179.7° | 177.0° |
| C13 | C7 | S2 | C1 | 167.1° | 118.5° |
| C7 | C13 | C15 | H18 | 179.9° | 179.7° |
| C7 | C10 | C20 | C6 | 41.4° | 78.2° |
| C10 | C7 | S2 | C1 | 10.8° | 61.8° |
| C10 | C7 | C13 | H15 | 179.9° | 179.0° |
| C7 | C10 | C16 | H19 | 179.8° | 178.5° |
| C7 | C10 | C20 | H25 | 79.0° | 161.1° |
| C7 | C10 | C20 | H26 | 161.9° | 42.5° |
| C20 | C10 | C7 | S2 | 1.8° | 3.3° |
| C10 | C20 | C6 | H25 | 120.4° | 120.8° |
| C10 | C20 | C6 | H26 | 120.4° | 120.8° |
| C10 | C20 | C6 | N1 | 139.6° | 166.2° |
| C10 | C20 | C6 | C2 | 101.6° | 72.1° |
| C10 | C20 | C6 | H1 | 17.2° | 49.6° |
| C20 | C10 | C16 | H19 | 0.3° | 2.6° |
| C10 | C20 | H25 | H26 | 118.7° | 118.6° |
| C7 | S2 | C1 | C2 | 36.7° | 45.5° |
| C7 | S2 | C1 | C3 | 142.9° | 135.7° |
| S2 | C7 | C13 | H15 | 1.8° | 1.3° |
| C20 | C6 | N1 | C17 | 149.5° | 67.7° |
| C20 | C6 | N1 | C2 | 117.6° | 126.7° |
| C20 | C6 | N1 | H1 | 122.3° | 116.7° |
| C20 | C6 | C2 | H1 | 118.9° | 121.8° |
| C20 | C6 | C2 | C1 | 78.9° | 12.3° |
| C20 | C6 | C2 | C9 | 100.8° | 167.8° |
| C6 | C20 | H25 | H26 | 118.7° | 118.5° |
| C11 | C17 | N1 | H20 | 120.3° | 120.0° |
| C11 | C17 | N1 | H21 | 120.3° | 120.0° |
| C11 | C17 | N1 | C6 | 177.9° | 176.8° |
| C17 | C11 | H13 | H14 | 119.0° | 120.0° |
| C11 | C17 | H20 | H21 | 119.2° | 120.0° |
| C17 | N1 | C6 | C2 | 92.9° | 165.6° |
| C17 | N1 | C6 | H1 | 27.2° | 49.0° |
| N1 | C17 | C11 | H13 | 67.0° | 61.6° |
| N1 | C17 | C11 | H14 | 173.7° | 178.4° |
| C17 | N1 | C14 | H16 | 56.7° | 179.3° |
| C17 | N1 | C14 | H17 | 176.8° | 60.7° |
| N1 | C17 | H20 | H21 | 119.2° | 120.1° |
| N1 | C6 | C2 | H1 | 120.3° | 116.5° |
| N1 | C6 | C2 | C1 | 160.3° | 134.1° |
| N1 | C6 | C2 | C9 | 20.0° | 46.1° |
| C6 | N1 | C14 | H16 | 65.9° | 56.9° |
| C6 | N1 | C14 | H17 | 54.2° | 63.1° |
| C6 | N1 | C17 | H20 | 57.6° | 63.2° |
| C6 | N1 | C17 | H21 | 61.8° | 56.8° |
| N1 | C6 | C20 | H25 | 99.9° | 45.4° |
| N1 | C6 | C20 | H26 | 19.2° | 73.0° |
| C6 | C2 | C1 | S2 | 0.2° | 3.2° |
| C6 | C2 | C1 | C9 | 179.7° | 179.9° |
| C6 | C2 | C1 | C3 | 179.7° | 178.0° |
| C6 | C2 | C9 | C12 | 179.5° | 178.8° |
| C6 | C2 | C9 | H2 | 0.5° | 1.2° |
| C2 | C6 | C20 | H25 | 18.9° | 167.1° |
| C2 | C6 | C20 | H26 | 138.0° | 48.7° |
| S2 | C1 | C2 | C3 | 179.6° | 178.8° |
| S2 | C1 | C2 | C9 | 179.5° | 177.0° |
| S2 | C1 | C3 | C4 | 179.5° | 177.6° |
| S2 | C1 | C3 | H6 | 0.5° | 2.5° |
| C1 | C2 | C9 | C12 | 0.2° | 1.1° |
| C2 | C1 | C3 | C4 | 0.1° | 1.4° |
| C1 | C2 | C6 | H1 | 40.0° | 109.4° |
| C1 | C2 | C9 | H2 | 179.8° | 178.9° |
| C2 | C1 | C3 | H6 | 179.9° | 178.6° |
| C9 | C2 | C1 | C3 | 0.1° | 1.9° |
| C2 | C9 | C12 | H2 | 180.0° | 180.0° |
| C2 | C9 | C12 | C4 | 0.4° | 0.2° |
| C2 | C9 | C12 | S1 | 179.4° | 179.9° |
| C9 | C2 | C6 | H1 | 140.3° | 70.5° |
| C1 | C3 | C4 | H6 | 180.0° | 180.0° |
| C1 | C3 | C4 | C12 | 0.1° | 0.1° |
| C1 | C3 | C4 | H3 | 179.8° | 179.9° |
| C9 | C12 | C4 | C3 | 0.4° | 0.7° |
| C9 | C12 | C4 | S1 | 179.0° | 179.9° |
| C9 | C12 | S1 | C8 | 165.2° | 180.0° |
| C9 | C12 | C4 | H3 | 179.6° | 179.4° |
| C3 | C4 | C12 | H3 | 180.0° | 179.9° |
| C3 | C4 | C12 | S1 | 179.4° | 179.4° |
| C4 | C12 | S1 | C8 | 15.8° | 0.1° |
| C4 | C12 | C9 | H2 | 179.6° | 179.8° |
| C12 | C4 | C3 | H6 | 179.8° | 179.9° |
| S1 | C12 | C9 | H2 | 0.6° | 0.1° |
| S1 | C12 | C4 | H3 | 0.6° | 0.6° |
| C12 | S1 | C8 | H10 | 180.0° | 60.1° |
| C12 | S1 | C8 | H11 | 60.0° | 60.0° |
| C12 | S1 | C8 | H12 | 60.0° | 180.0° |
| S1 | C8 | H10 | H11 | 120.0° | 120.1° |
| S1 | C8 | H10 | H12 | 120.0° | 120.0° |
| S1 | C8 | H11 | H12 | 120.0° | 120.0° |
| H1 | C6 | C20 | H25 | 137.6° | 71.2° |
| H1 | C6 | C20 | H26 | 103.2° | 170.4° |
| H3 | C4 | C3 | H6 | 0.2° | 0.2° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 119.9° |
| H13 | C11 | C17 | H20 | 53.3° | 178.4° |
| H13 | C11 | C17 | H21 | 172.7° | 58.4° |
| H14 | C11 | C17 | H20 | 66.1° | 58.4° |
| H14 | C11 | C17 | H21 | 53.4° | 61.6° |
| H15 | C13 | C15 | H18 | 0.1° | 0.3° |
| H16 | C14 | C18 | H22 | 63.1° | 61.7° |
| H16 | C14 | C18 | H23 | 176.6° | 58.4° |
| H17 | C14 | C18 | H22 | 56.9° | 58.3° |
| H17 | C14 | C18 | H23 | 63.4° | 178.4° |
| H18 | C15 | C19 | H24 | 0.2° | 0.7° |
| H19 | C16 | C19 | H24 | 0.2° | 0.2° |
