VTA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C23 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.49Å | |
| C26 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.35Å | |
| C20 | C18 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.36Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C10 | C28 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | N29 | trip | 1.14Å | 1.14Å | |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C23 | C22 | 119.9° | 120.0° |
| F24 | C23 | C25 | 120.2° | 120.0° |
| C22 | C23 | C25 | 119.8° | 120.0° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C23 | C22 | H5 | 120.1° | 120.0° |
| C23 | C25 | C26 | 120.5° | 119.9° |
| C23 | C25 | H12 | 119.8° | 120.0° |
| C2 | N6 | N5 | 108.0° | 108.1° |
| N6 | C2 | C1 | 125.8° | 126.0° |
| N6 | C2 | C3 | 108.0° | 108.0° |
| C2 | N6 | H15 | 126.0° | 125.9° |
| N6 | N5 | C4 | 108.4° | 108.1° |
| N5 | N6 | H15 | 126.0° | 126.0° |
| C22 | C21 | C20 | 120.9° | 120.1° |
| C22 | C21 | H4 | 119.5° | 120.0° |
| C21 | C22 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | 126.1° | 126.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C3 | C4 | 107.9° | 107.8° |
| C2 | C3 | H13 | 126.0° | 126.1° |
| C25 | C26 | C20 | 119.8° | 120.0° |
| C25 | C26 | F27 | 118.3° | 120.0° |
| C26 | C25 | H12 | 119.8° | 120.1° |
| N5 | C4 | C3 | 107.7° | 107.9° |
| N5 | C4 | C8 | 124.7° | 126.1° |
| C21 | C20 | C26 | 119.2° | 120.0° |
| C21 | C20 | C18 | 117.3° | 120.0° |
| C20 | C21 | H4 | 119.5° | 120.0° |
| C3 | C4 | C8 | 127.7° | 126.0° |
| C4 | C3 | H13 | 126.1° | 126.1° |
| C4 | C8 | C9 | 117.9° | 120.1° |
| C4 | C8 | C13 | 122.7° | 120.0° |
| C20 | C26 | F27 | 121.9° | 120.0° |
| C26 | C20 | C18 | 123.4° | 120.0° |
| C20 | C18 | C15 | 119.8° | 117.5° |
| C20 | C18 | C17 | 120.7° | 117.5° |
| C20 | C18 | H11 | 115.3° | 115.5° |
| C9 | C8 | C13 | 119.4° | 119.8° |
| C8 | C9 | C10 | 120.4° | 119.8° |
| C8 | C9 | H14 | 119.8° | 120.1° |
| C8 | C13 | O14 | 121.8° | 120.0° |
| C8 | C13 | C12 | 119.7° | 120.0° |
| C9 | C10 | C28 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.8° | 119.9° |
| C10 | C9 | H14 | 119.8° | 120.1° |
| O14 | C13 | C12 | 118.5° | 120.0° |
| C13 | O14 | C15 | 115.5° | 117.0° |
| C13 | C12 | C11 | 120.9° | 120.2° |
| C13 | C12 | H10 | 119.6° | 119.8° |
| O14 | C15 | C18 | 119.6° | 117.5° |
| O14 | C15 | C17 | 118.1° | 117.5° |
| O14 | C15 | H1 | 116.9° | 115.6° |
| C28 | C10 | C11 | 120.1° | 120.1° |
| C10 | C28 | N29 | 179.9° | 180.0° |
| C10 | C11 | C12 | 119.8° | 120.2° |
| C10 | C11 | H9 | 120.1° | 119.9° |
| C15 | C18 | C17 | 59.9° | 60.0° |
| C18 | C15 | C17 | 60.0° | 60.0° |
| C18 | C15 | H1 | 115.0° | 117.5° |
| C15 | C18 | H11 | 115.0° | 117.5° |
| C18 | C17 | C15 | 60.0° | 60.0° |
| C18 | C17 | H2 | 120.0° | 117.5° |
| C18 | C17 | H3 | 120.0° | 117.5° |
| C17 | C18 | H11 | 115.0° | 117.5° |
| C12 | C11 | H9 | 120.1° | 119.9° |
| C11 | C12 | H10 | 119.6° | 119.9° |
| C17 | C15 | H1 | 115.1° | 117.5° |
| C15 | C17 | H2 | 120.0° | 117.5° |
| C15 | C17 | H3 | 120.0° | 117.5° |
| H2 | C17 | H3 | 109.5° | 115.6° |
| H6 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C23 | C22 | C25 | 179.9° | 179.8° |
| F24 | C23 | C22 | C21 | 180.0° | 180.0° |
| F24 | C23 | C25 | C26 | 180.0° | 180.0° |
| F24 | C23 | C22 | H5 | 0.0° | 0.1° |
| F24 | C23 | C25 | H12 | 0.0° | 0.2° |
| C23 | C22 | C21 | H5 | 180.0° | 179.9° |
| C22 | C23 | C25 | C26 | 0.1° | 0.2° |
| C23 | C22 | C21 | C20 | 0.3° | 0.1° |
| C23 | C22 | C21 | H4 | 179.8° | 179.9° |
| C22 | C23 | C25 | H12 | 179.9° | 180.0° |
| C25 | C23 | C22 | C21 | 0.1° | 0.2° |
| C23 | C25 | C26 | H12 | 180.0° | 179.7° |
| C23 | C25 | C26 | C20 | 0.2° | 0.0° |
| C23 | C25 | C26 | F27 | 180.0° | 179.9° |
| C25 | C23 | C22 | H5 | 179.9° | 179.7° |
| C2 | N6 | N5 | H15 | 180.0° | 179.9° |
| N6 | C2 | C1 | C3 | 179.9° | 179.9° |
| C2 | N6 | N5 | C4 | 0.0° | 0.2° |
| N6 | C2 | C3 | C4 | 0.0° | 0.1° |
| N6 | C2 | C1 | H6 | 90.1° | 89.9° |
| N6 | C2 | C1 | H7 | 150.0° | 30.1° |
| N6 | C2 | C1 | H8 | 29.9° | 150.1° |
| N6 | C2 | C3 | H13 | 180.0° | 179.9° |
| N5 | N6 | C2 | C1 | 179.9° | 179.9° |
| N5 | N6 | C2 | C3 | 0.0° | 0.0° |
| N6 | N5 | C4 | C3 | 0.0° | 0.3° |
| N6 | N5 | C4 | C8 | 179.9° | 180.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 0.4° | 0.3° |
| C22 | C21 | C20 | C18 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 0.0° | 0.0° |
| C1 | C2 | N6 | H15 | 0.1° | 0.1° |
| C2 | C3 | C4 | N5 | 0.0° | 0.2° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C8 | 179.9° | 180.0° |
| C3 | C2 | C1 | H6 | 90.0° | 90.0° |
| C3 | C2 | C1 | H7 | 30.0° | 150.0° |
| C3 | C2 | C1 | H8 | 150.0° | 30.0° |
| C3 | C2 | N6 | H15 | 180.0° | 180.0° |
| C25 | C26 | C20 | C21 | 0.3° | 0.3° |
| C25 | C26 | C20 | F27 | 179.8° | 179.9° |
| C25 | C26 | C20 | C18 | 179.8° | 180.0° |
| N5 | C4 | C3 | C8 | 180.0° | 179.8° |
| N5 | C4 | C8 | C9 | 7.0° | 179.7° |
| N5 | C4 | C8 | C13 | 173.1° | 0.0° |
| N5 | C4 | C3 | H13 | 180.0° | 179.7° |
| C4 | N5 | N6 | H15 | 180.0° | 179.9° |
| C21 | C20 | C26 | C18 | 179.5° | 179.7° |
| C21 | C20 | C26 | F27 | 179.9° | 179.7° |
| C21 | C20 | C18 | C15 | 116.2° | 60.0° |
| C21 | C20 | C18 | C17 | 173.2° | 8.6° |
| C20 | C21 | C22 | H5 | 179.8° | 180.0° |
| C21 | C20 | C18 | H11 | 27.7° | 154.3° |
| C3 | C4 | C8 | C9 | 173.0° | 0.0° |
| C3 | C4 | C8 | C13 | 6.9° | 179.7° |
| C4 | C8 | C9 | C13 | 179.9° | 179.7° |
| C4 | C8 | C9 | C10 | 180.0° | 179.9° |
| C4 | C8 | C13 | O14 | 0.1° | 0.1° |
| C4 | C8 | C13 | C12 | 180.0° | 180.0° |
| C8 | C4 | C3 | H13 | 0.1° | 0.0° |
| C4 | C8 | C9 | H14 | 0.0° | 0.0° |
| C26 | C20 | C18 | C15 | 64.3° | 120.3° |
| C26 | C20 | C18 | C17 | 6.3° | 171.1° |
| C26 | C20 | C21 | H4 | 179.6° | 179.7° |
| C26 | C20 | C18 | H11 | 151.8° | 25.4° |
| C20 | C26 | C25 | H12 | 179.8° | 179.7° |
| F27 | C26 | C20 | C18 | 0.4° | 0.0° |
| F27 | C26 | C25 | H12 | 0.0° | 0.3° |
| C20 | C18 | C15 | O14 | 3.1° | 0.0° |
| C20 | C18 | C15 | C17 | 110.4° | 107.5° |
| C20 | C18 | C15 | H11 | 144.1° | 145.0° |
| C20 | C18 | C17 | H11 | 145.6° | 145.0° |
| C20 | C18 | C15 | H1 | 143.9° | 145.1° |
| C20 | C18 | C17 | H2 | 141.6° | 0.0° |
| C20 | C18 | C17 | H3 | 0.6° | 145.0° |
| C18 | C20 | C21 | H4 | 0.1° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C9 | C8 | C13 | O14 | 180.0° | 179.8° |
| C9 | C8 | C13 | C12 | 0.1° | 0.2° |
| C8 | C9 | C10 | C28 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C13 | C8 | C9 | C10 | 0.2° | 0.2° |
| C8 | C13 | O14 | C12 | 179.9° | 180.0° |
| C8 | C13 | O14 | C15 | 174.3° | 174.8° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | H10 | 180.0° | 179.9° |
| C13 | C8 | C9 | H14 | 179.9° | 179.7° |
| C9 | C10 | C28 | C11 | 179.9° | 179.7° |
| C9 | C10 | C28 | N29 | 172.9° | 146.3° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C13 | O14 | C15 | C18 | 145.8° | 153.7° |
| O14 | C13 | C12 | C11 | 179.9° | 179.9° |
| C13 | O14 | C15 | C17 | 144.6° | 85.0° |
| C13 | O14 | C15 | H1 | 0.7° | 60.6° |
| O14 | C13 | C12 | H10 | 0.1° | 0.0° |
| C12 | C13 | O14 | C15 | 5.8° | 5.2° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 180.0° | 179.8° |
| O14 | C15 | C18 | C17 | 107.3° | 107.5° |
| O14 | C15 | C18 | H1 | 147.0° | 145.1° |
| O14 | C15 | C17 | H1 | 144.6° | 144.9° |
| O14 | C15 | C17 | H2 | 140.7° | 0.1° |
| O14 | C15 | C17 | H3 | 0.3° | 145.0° |
| O14 | C15 | C18 | H11 | 147.1° | 145.0° |
| C28 | C10 | C11 | C12 | 180.0° | 180.0° |
| C28 | C10 | C11 | H9 | 0.0° | 0.1° |
| C28 | C10 | C9 | H14 | 0.0° | 0.3° |
| C11 | C10 | C28 | N29 | 7.1° | 33.4° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | H14 | 179.9° | 180.0° |
| C15 | C18 | C17 | H11 | 105.6° | 107.5° |
| C18 | C15 | C17 | H1 | 105.6° | 107.5° |
| C15 | C18 | C17 | H2 | 109.5° | 107.5° |
| C15 | C18 | C17 | H3 | 109.5° | 107.5° |
| C18 | C17 | H2 | H3 | 144.8° | 145.7° |
| C15 | C17 | H2 | H3 | 144.7° | 145.7° |
| H1 | C15 | C17 | H2 | 3.9° | 145.0° |
| H1 | C15 | C17 | H3 | 144.9° | 0.0° |
| H1 | C15 | C18 | H11 | 0.1° | 0.1° |
| H2 | C17 | C18 | H11 | 3.9° | 145.0° |
| H3 | C17 | C18 | H11 | 145.0° | 0.0° |
| H4 | C21 | C22 | H5 | 0.2° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 0.0° | 0.2° |
