4B2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C2 | sing | 1.35Å | 1.32Å | |
| C4 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| F6 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C17 | sing | 1.48Å | 1.47Å | |
| C1 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| N21 | C20 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | N15 | sing | 1.45Å | 1.46Å | |
| C20 | N19 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| N15 | C14 | doub | 1.28Å | 1.29Å | |
| C12 | S13 | sing | 1.81Å | 1.81Å | |
| C14 | S13 | sing | 1.76Å | 1.76Å | |
| C14 | N16 | sing | 1.38Å | 1.38Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C2 | C4 | 117.4° | 120.1° |
| F3 | C2 | C1 | 119.4° | 120.0° |
| C2 | C4 | C5 | 117.1° | 120.0° |
| C4 | C2 | C1 | 123.2° | 119.9° |
| C2 | C4 | H1 | 121.4° | 119.9° |
| C4 | C5 | F6 | 117.4° | 119.9° |
| C4 | C5 | C7 | 122.9° | 120.3° |
| C5 | C4 | H1 | 121.5° | 120.0° |
| C2 | C1 | C17 | 122.6° | 120.1° |
| C2 | C1 | C8 | 117.2° | 119.8° |
| F6 | C5 | C7 | 119.7° | 119.8° |
| C5 | C7 | C8 | 117.4° | 120.1° |
| C5 | C7 | C9 | 121.3° | 119.9° |
| C17 | C1 | C8 | 120.1° | 120.1° |
| C1 | C17 | C22 | 121.3° | 120.9° |
| C1 | C17 | C18 | 125.0° | 120.9° |
| C1 | C8 | C7 | 122.1° | 119.9° |
| C1 | C8 | H2 | 118.9° | 120.1° |
| C17 | C22 | N21 | 125.1° | 118.9° |
| C22 | C17 | C18 | 113.5° | 118.2° |
| C17 | C22 | H14 | 117.4° | 120.5° |
| C22 | N21 | C20 | 115.0° | 120.9° |
| N21 | C22 | H14 | 117.5° | 120.6° |
| C8 | C7 | C9 | 121.3° | 119.9° |
| C7 | C8 | H2 | 118.9° | 120.0° |
| C7 | C9 | C10 | 110.4° | 108.9° |
| C7 | C9 | C11 | 112.3° | 108.8° |
| C7 | C9 | N15 | 115.3° | 108.8° |
| C17 | C18 | N19 | 124.6° | 118.9° |
| C17 | C18 | H12 | 117.7° | 120.6° |
| C10 | C9 | C11 | 107.8° | 108.8° |
| C10 | C9 | N15 | 98.3° | 108.8° |
| C9 | C10 | H3 | 109.5° | 109.4° |
| C9 | C10 | H4 | 109.4° | 109.5° |
| C9 | C10 | H5 | 109.5° | 109.4° |
| N21 | C20 | N19 | 126.4° | 122.1° |
| N21 | C20 | H13 | 116.8° | 118.9° |
| C18 | N19 | C20 | 115.4° | 120.9° |
| N19 | C18 | H12 | 117.7° | 120.5° |
| C11 | C9 | N15 | 111.7° | 112.7° |
| C9 | C11 | C12 | 111.2° | 109.0° |
| C9 | C11 | H6 | 109.0° | 109.5° |
| C9 | C11 | H7 | 109.0° | 109.5° |
| C9 | N15 | C14 | 123.0° | 128.6° |
| N19 | C20 | H13 | 116.8° | 119.0° |
| C11 | C12 | S13 | 108.8° | 107.9° |
| C12 | C11 | H6 | 109.1° | 109.6° |
| C12 | C11 | H7 | 109.0° | 109.6° |
| C11 | C12 | H8 | 109.7° | 109.7° |
| C11 | C12 | H9 | 109.7° | 109.8° |
| N15 | C14 | S13 | 126.1° | 124.0° |
| N15 | C14 | N16 | 121.8° | 118.0° |
| C12 | S13 | C14 | 103.4° | 99.7° |
| S13 | C12 | H8 | 109.6° | 109.8° |
| S13 | C12 | H9 | 109.6° | 109.8° |
| S13 | C14 | N16 | 112.2° | 118.0° |
| C14 | N16 | H10 | 120.0° | 120.0° |
| C14 | N16 | H11 | 120.0° | 120.0° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.7° |
| H8 | C12 | H9 | 109.5° | 109.8° |
| H10 | N16 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C2 | C4 | C1 | 179.5° | 180.0° |
| F3 | C2 | C4 | C5 | 178.3° | 180.0° |
| F3 | C2 | C1 | C17 | 3.6° | 0.1° |
| F3 | C2 | C1 | C8 | 179.8° | 180.0° |
| F3 | C2 | C4 | H1 | 1.7° | 0.0° |
| C2 | C4 | C5 | H1 | 180.0° | 180.0° |
| C2 | C4 | C5 | F6 | 179.3° | 180.0° |
| C2 | C4 | C5 | C7 | 2.1° | 0.0° |
| C4 | C2 | C1 | C17 | 175.8° | 180.0° |
| C4 | C2 | C1 | C8 | 0.4° | 0.1° |
| C5 | C4 | C2 | C1 | 1.2° | 0.0° |
| C4 | C5 | F6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C7 | C8 | 1.4° | 0.0° |
| C4 | C5 | C7 | C9 | 178.4° | 179.8° |
| C2 | C1 | C17 | C8 | 176.1° | 179.9° |
| C2 | C1 | C17 | C22 | 49.6° | 129.8° |
| C2 | C1 | C8 | C7 | 1.1° | 0.1° |
| C2 | C1 | C17 | C18 | 135.3° | 49.9° |
| C1 | C2 | C4 | H1 | 178.8° | 180.0° |
| C2 | C1 | C8 | H2 | 178.8° | 179.7° |
| F6 | C5 | C7 | C8 | 179.9° | 180.0° |
| F6 | C5 | C7 | C9 | 0.1° | 0.2° |
| F6 | C5 | C4 | H1 | 0.7° | 0.0° |
| C5 | C7 | C8 | C1 | 0.3° | 0.1° |
| C5 | C7 | C8 | C9 | 179.8° | 179.8° |
| C5 | C7 | C9 | C10 | 53.8° | 58.7° |
| C5 | C7 | C9 | C11 | 66.5° | 59.8° |
| C5 | C7 | C9 | N15 | 164.0° | 177.1° |
| C7 | C5 | C4 | H1 | 177.9° | 180.0° |
| C5 | C7 | C8 | H2 | 179.7° | 179.7° |
| C1 | C17 | C22 | C18 | 175.6° | 179.7° |
| C1 | C17 | C22 | N21 | 175.1° | 179.8° |
| C17 | C1 | C8 | C7 | 175.2° | 180.0° |
| C1 | C17 | C18 | N19 | 175.8° | 180.0° |
| C17 | C1 | C8 | H2 | 4.9° | 0.4° |
| C1 | C17 | C18 | H12 | 4.3° | 0.1° |
| C1 | C17 | C22 | H14 | 4.9° | 0.0° |
| C8 | C1 | C17 | C22 | 126.5° | 50.3° |
| C1 | C8 | C7 | H2 | 180.0° | 179.6° |
| C1 | C8 | C7 | C9 | 179.9° | 179.7° |
| C8 | C1 | C17 | C18 | 48.6° | 130.0° |
| C17 | C22 | N21 | H14 | 180.0° | 179.7° |
| C17 | C22 | N21 | C20 | 0.4° | 0.5° |
| C22 | C17 | C18 | N19 | 0.3° | 0.3° |
| C22 | C17 | C18 | H12 | 179.7° | 179.8° |
| N21 | C22 | C17 | C18 | 0.5° | 0.5° |
| C22 | N21 | C20 | N19 | 0.7° | 0.3° |
| C22 | N21 | C20 | H13 | 179.4° | 179.7° |
| C8 | C7 | C9 | C10 | 126.0° | 121.5° |
| C8 | C7 | C9 | C11 | 113.7° | 120.1° |
| C8 | C7 | C9 | N15 | 15.8° | 3.1° |
| C7 | C9 | C10 | C11 | 123.0° | 118.5° |
| C7 | C9 | C10 | N15 | 120.9° | 118.4° |
| C7 | C9 | C11 | N15 | 131.3° | 120.8° |
| C7 | C9 | C11 | C12 | 63.8° | 176.7° |
| C7 | C9 | N15 | C14 | 97.9° | 140.6° |
| C9 | C7 | C8 | H2 | 0.1° | 0.1° |
| C7 | C9 | C10 | H3 | 180.0° | 60.0° |
| C7 | C9 | C10 | H4 | 60.0° | 180.0° |
| C7 | C9 | C10 | H5 | 60.0° | 60.0° |
| C7 | C9 | C11 | H6 | 56.4° | 56.8° |
| C7 | C9 | C11 | H7 | 175.9° | 63.4° |
| C17 | C18 | N19 | H12 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 1.2° | 0.0° |
| C18 | C17 | C22 | H14 | 179.5° | 179.7° |
| C10 | C9 | C11 | N15 | 106.9° | 120.7° |
| C10 | C9 | C11 | C12 | 174.4° | 64.9° |
| C10 | C9 | N15 | C14 | 144.9° | 100.9° |
| C9 | C10 | H3 | H4 | 120.0° | 120.0° |
| C9 | C10 | H3 | H5 | 120.0° | 119.9° |
| C9 | C10 | H4 | H5 | 120.0° | 120.0° |
| C10 | C9 | C11 | H6 | 65.3° | 175.3° |
| C10 | C9 | C11 | H7 | 54.1° | 55.0° |
| N21 | C20 | N19 | C18 | 1.4° | 0.0° |
| N21 | C20 | N19 | H13 | 180.0° | 180.0° |
| C20 | N21 | C22 | H14 | 179.6° | 179.7° |
| C18 | N19 | C20 | H13 | 178.6° | 180.0° |
| C9 | C11 | C12 | H6 | 120.3° | 119.8° |
| C9 | C11 | C12 | H7 | 120.2° | 119.8° |
| C11 | C9 | N15 | C14 | 31.9° | 19.8° |
| C9 | C11 | C12 | S13 | 63.5° | 71.0° |
| C11 | C9 | C10 | H3 | 57.0° | 178.5° |
| C11 | C9 | C10 | H4 | 63.0° | 61.5° |
| C11 | C9 | C10 | H5 | 177.0° | 58.5° |
| C9 | C11 | H6 | H7 | 119.2° | 120.2° |
| C9 | C11 | C12 | H8 | 56.4° | 169.4° |
| C9 | C11 | C12 | H9 | 176.6° | 48.6° |
| N15 | C9 | C11 | C12 | 67.5° | 55.9° |
| C9 | N15 | C14 | S13 | 1.4° | 1.5° |
| C9 | N15 | C14 | N16 | 178.0° | 178.5° |
| N15 | C9 | C10 | H3 | 59.1° | 58.4° |
| N15 | C9 | C10 | H4 | 179.1° | 61.6° |
| N15 | C9 | C10 | H5 | 60.9° | 178.4° |
| N15 | C9 | C11 | H6 | 172.3° | 64.0° |
| N15 | C9 | C11 | H7 | 52.8° | 175.8° |
| C20 | N19 | C18 | H12 | 178.8° | 179.9° |
| C11 | C12 | S13 | H8 | 119.9° | 119.5° |
| C11 | C12 | S13 | H9 | 119.9° | 119.6° |
| C11 | C12 | S13 | C14 | 28.6° | 47.3° |
| C12 | C11 | H6 | H7 | 119.2° | 120.3° |
| C11 | C12 | H8 | H9 | 120.4° | 120.8° |
| N15 | C14 | S13 | C12 | 2.8° | 15.0° |
| N15 | C14 | S13 | N16 | 179.5° | 180.0° |
| N15 | C14 | N16 | H10 | 0.0° | 180.0° |
| N15 | C14 | N16 | H11 | 180.0° | 0.0° |
| C12 | S13 | C14 | N16 | 176.7° | 165.1° |
| S13 | C12 | C11 | H6 | 176.2° | 48.8° |
| S13 | C12 | C11 | H7 | 56.7° | 169.2° |
| S13 | C12 | H8 | H9 | 120.3° | 120.8° |
| C14 | S13 | C12 | H8 | 91.3° | 166.8° |
| C14 | S13 | C12 | H9 | 148.5° | 72.3° |
| S13 | C14 | N16 | H10 | 179.5° | 0.0° |
| S13 | C14 | N16 | H11 | 0.5° | 180.0° |
| C14 | N16 | H10 | H11 | 180.0° | 180.0° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H6 | C11 | C12 | H8 | 63.9° | 70.8° |
| H6 | C11 | C12 | H9 | 56.3° | 168.4° |
| H7 | C11 | C12 | H8 | 176.6° | 49.6° |
| H7 | C11 | C12 | H9 | 63.2° | 71.2° |
