V4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.47Å | 1.53Å | |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | O05 | sing | 1.36Å | 1.42Å | |
| C07 | N08 | sing | 1.48Å | 1.45Å | |
| O05 | C04 | sing | 1.35Å | 1.41Å | |
| N08 | O09 | doub | 1.22Å | 1.40Å | |
| N08 | O10 | sing | 1.22Å | 1.18Å | |
| C04 | O16 | doub | 1.21Å | 1.19Å | |
| C04 | C03 | sing | 1.48Å | 1.54Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | N24 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N24 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| F21 | C20 | sing | 1.40Å | 1.37Å | |
| C20 | F23 | sing | 1.40Å | 1.37Å | |
| C20 | F22 | sing | 1.40Å | 1.37Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | O1 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | C15 | 120.4° | 120.2° |
| C13 | C14 | H6 | 119.7° | 120.0° |
| C13 | C14 | O1 | 120.6° | 120.0° |
| C12 | C13 | C15 | 119.7° | 119.7° |
| C13 | C12 | C11 | 119.1° | 119.9° |
| C13 | C12 | H5 | 120.4° | 120.0° |
| C13 | C15 | C06 | 122.1° | 119.8° |
| C13 | C15 | H9 | 118.9° | 120.1° |
| C12 | C11 | C07 | 121.5° | 120.3° |
| C12 | C11 | H4 | 119.2° | 119.9° |
| C11 | C12 | H5 | 120.5° | 120.1° |
| C15 | C06 | C07 | 117.5° | 120.0° |
| C15 | C06 | O05 | 117.3° | 120.0° |
| C06 | C15 | H9 | 118.9° | 120.1° |
| C11 | C07 | C06 | 120.0° | 120.3° |
| C11 | C07 | N08 | 115.4° | 119.9° |
| C07 | C11 | H4 | 119.3° | 119.8° |
| C07 | C06 | O05 | 125.1° | 120.0° |
| C06 | C07 | N08 | 124.6° | 119.8° |
| C06 | O05 | C04 | 126.1° | 117.0° |
| C07 | N08 | O09 | 121.0° | 120.0° |
| C07 | N08 | O10 | 118.8° | 120.0° |
| O05 | C04 | O16 | 121.8° | 120.1° |
| O05 | C04 | C03 | 116.6° | 120.0° |
| O09 | N08 | O10 | 120.2° | 120.0° |
| O16 | C04 | C03 | 121.6° | 120.0° |
| C04 | C03 | C02 | 122.9° | 120.5° |
| C04 | C03 | C17 | 118.0° | 120.5° |
| C01 | C02 | C03 | 123.2° | 119.7° |
| C01 | C02 | N24 | 115.8° | 119.8° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C03 | C17 | 119.0° | 118.9° |
| C03 | C02 | N24 | 120.9° | 120.5° |
| C03 | C17 | C18 | 118.0° | 118.2° |
| C03 | C17 | H10 | 121.0° | 120.9° |
| C02 | N24 | C19 | 121.4° | 121.9° |
| C17 | C18 | C19 | 119.7° | 119.3° |
| C18 | C17 | H10 | 121.0° | 120.9° |
| C17 | C18 | H11 | 120.2° | 120.3° |
| N24 | C19 | C18 | 121.1° | 121.1° |
| N24 | C19 | C20 | 118.0° | 119.5° |
| C18 | C19 | C20 | 120.9° | 119.5° |
| C19 | C18 | H11 | 120.2° | 120.3° |
| C19 | C20 | F21 | 108.5° | 109.5° |
| C19 | C20 | F23 | 109.5° | 109.5° |
| C19 | C20 | F22 | 109.5° | 109.5° |
| F21 | C20 | F23 | 109.2° | 109.4° |
| F21 | C20 | F22 | 110.0° | 109.5° |
| F23 | C20 | F22 | 110.1° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H6 | C14 | O1 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | C15 | 179.7° | 179.8° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C14 | C13 | C15 | C06 | 179.6° | 179.7° |
| C14 | C13 | C12 | H5 | 0.0° | 0.0° |
| C13 | C14 | H6 | O1 | 180.0° | 180.0° |
| C14 | C13 | C15 | H9 | 0.4° | 0.2° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C13 | C15 | C06 | 0.1° | 0.5° |
| C13 | C12 | C11 | C07 | 0.2° | 0.0° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C12 | C13 | C14 | H6 | 118.1° | 0.0° |
| C12 | C13 | C15 | H9 | 179.9° | 180.0° |
| C12 | C13 | C14 | O1 | 61.9° | 180.0° |
| C15 | C13 | C12 | C11 | 0.3° | 0.2° |
| C13 | C15 | C06 | H9 | 180.0° | 179.5° |
| C13 | C15 | C06 | C07 | 1.0° | 0.5° |
| C13 | C15 | C06 | O05 | 177.6° | 179.7° |
| C15 | C13 | C12 | H5 | 179.7° | 179.8° |
| C15 | C13 | C14 | H6 | 61.6° | 179.8° |
| C15 | C13 | C14 | O1 | 118.4° | 0.3° |
| C12 | C11 | C07 | H4 | 180.0° | 179.9° |
| C12 | C11 | C07 | C06 | 1.0° | 0.1° |
| C12 | C11 | C07 | N08 | 179.7° | 180.0° |
| C15 | C06 | C07 | C11 | 1.4° | 0.3° |
| C15 | C06 | C07 | O05 | 176.3° | 179.7° |
| C15 | C06 | C07 | N08 | 179.4° | 179.7° |
| C15 | C06 | O05 | C04 | 107.1° | 93.2° |
| C11 | C07 | C06 | N08 | 179.2° | 179.9° |
| C11 | C07 | C06 | O05 | 177.7° | 179.9° |
| C11 | C07 | N08 | O09 | 145.4° | 0.1° |
| C11 | C07 | N08 | O10 | 32.9° | 180.0° |
| C07 | C11 | C12 | H5 | 179.8° | 180.0° |
| C07 | C06 | O05 | C04 | 76.6° | 87.1° |
| C06 | C07 | N08 | O09 | 35.4° | 180.0° |
| C06 | C07 | N08 | O10 | 146.3° | 0.0° |
| C06 | C07 | C11 | H4 | 179.0° | 180.0° |
| C07 | C06 | C15 | H9 | 179.0° | 180.0° |
| O05 | C06 | C07 | N08 | 3.1° | 0.0° |
| C06 | O05 | C04 | O16 | 68.5° | 4.9° |
| C06 | O05 | C04 | C03 | 113.6° | 175.1° |
| O05 | C06 | C15 | H9 | 2.4° | 0.2° |
| C07 | N08 | O09 | O10 | 178.3° | 179.9° |
| N08 | C07 | C11 | H4 | 0.3° | 0.1° |
| O05 | C04 | O16 | C03 | 177.8° | 180.0° |
| O05 | C04 | C03 | C02 | 88.3° | 173.6° |
| O05 | C04 | C03 | C17 | 90.2° | 6.5° |
| O16 | C04 | C03 | C02 | 89.6° | 6.5° |
| O16 | C04 | C03 | C17 | 91.9° | 173.4° |
| C04 | C03 | C02 | C01 | 1.6° | 0.1° |
| C04 | C03 | C02 | C17 | 178.5° | 179.9° |
| C04 | C03 | C02 | N24 | 179.0° | 179.8° |
| C04 | C03 | C17 | C18 | 178.8° | 179.9° |
| C04 | C03 | C17 | H10 | 1.3° | 0.1° |
| C01 | C02 | C03 | N24 | 179.3° | 179.8° |
| C01 | C02 | C03 | C17 | 179.9° | 180.0° |
| C01 | C02 | N24 | C19 | 179.7° | 179.7° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C03 | C17 | C18 | 0.2° | 0.0° |
| C03 | C02 | N24 | C19 | 0.3° | 0.5° |
| C03 | C02 | C01 | H1 | 179.4° | 83.0° |
| C03 | C02 | C01 | H2 | 59.4° | 37.0° |
| C03 | C02 | C01 | H3 | 60.6° | 157.0° |
| C02 | C03 | C17 | H10 | 179.8° | 180.0° |
| C17 | C03 | C02 | N24 | 0.5° | 0.2° |
| C03 | C17 | C18 | H10 | 180.0° | 180.0° |
| C03 | C17 | C18 | C19 | 0.4° | 0.1° |
| C03 | C17 | C18 | H11 | 179.7° | 179.9° |
| C02 | N24 | C19 | C18 | 0.2° | 0.6° |
| C02 | N24 | C19 | C20 | 179.6° | 179.8° |
| N24 | C02 | C01 | H1 | 0.0° | 96.8° |
| N24 | C02 | C01 | H2 | 120.0° | 143.2° |
| N24 | C02 | C01 | H3 | 120.0° | 23.2° |
| C17 | C18 | C19 | N24 | 0.6° | 0.3° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| N24 | C19 | C18 | C20 | 179.3° | 179.7° |
| N24 | C19 | C20 | F21 | 96.6° | 30.3° |
| N24 | C19 | C20 | F23 | 22.5° | 89.7° |
| N24 | C19 | C20 | F22 | 143.3° | 150.3° |
| N24 | C19 | C18 | H11 | 179.4° | 179.8° |
| C18 | C19 | C20 | F21 | 82.7° | 150.1° |
| C18 | C19 | C20 | F23 | 158.2° | 90.0° |
| C18 | C19 | C20 | F22 | 37.3° | 30.1° |
| C19 | C18 | C17 | H10 | 179.6° | 179.9° |
| C19 | C20 | F21 | F23 | 119.3° | 120.0° |
| C19 | C20 | F21 | F22 | 119.8° | 120.0° |
| C19 | C20 | F23 | F22 | 120.5° | 120.0° |
| C20 | C19 | C18 | H11 | 0.1° | 0.1° |
| F21 | C20 | F23 | F22 | 120.8° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C11 | C12 | H5 | 0.2° | 0.1° |
| H10 | C17 | C18 | H11 | 0.4° | 0.0° |
