PVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| O28 | C26 | doub | 1.21Å | 1.23Å | |
| N27 | C26 | sing | 1.34Å | 1.36Å | |
| N27 | C23 | sing | 1.40Å | 1.39Å | |
| C26 | C25 | sing | 1.51Å | 1.51Å | |
| C23 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N29 | sing | 1.40Å | 1.40Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| N29 | C9 | sing | 1.38Å | 1.36Å | |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N10 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| N14 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N8 | sing | 1.39Å | 1.34Å | |
| C12 | C15 | sing | 1.51Å | 1.50Å | |
| F18 | C15 | sing | 1.40Å | 1.31Å | |
| C7 | N8 | sing | 1.46Å | 1.45Å | |
| F16 | C15 | sing | 1.40Å | 1.32Å | |
| C15 | F17 | sing | 1.40Å | 1.32Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| N29 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| N27 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | N5 | 123.2° | 120.8° |
| C4 | C3 | C2 | 118.2° | 119.2° |
| C4 | C3 | H2 | 120.9° | 120.4° |
| C3 | C4 | H10 | 118.4° | 119.6° |
| C4 | N5 | C6 | 117.3° | 121.7° |
| N5 | C4 | H10 | 118.4° | 119.7° |
| C3 | C2 | C1 | 120.3° | 118.4° |
| C3 | C2 | H1 | 119.9° | 120.8° |
| C2 | C3 | H2 | 120.9° | 120.4° |
| N5 | C6 | C1 | 124.1° | 120.7° |
| N5 | C6 | H11 | 117.9° | 119.6° |
| O28 | C26 | N27 | 125.4° | 126.5° |
| O28 | C26 | C25 | 126.9° | 126.4° |
| C26 | N27 | C23 | 111.7° | 112.3° |
| N27 | C26 | C25 | 107.7° | 107.1° |
| C26 | N27 | H15 | 124.1° | 123.8° |
| N27 | C23 | C19 | 129.3° | 130.8° |
| N27 | C23 | C24 | 109.3° | 110.2° |
| C23 | N27 | H15 | 124.2° | 123.9° |
| C26 | C25 | C24 | 103.1° | 104.1° |
| C26 | C25 | H13 | 111.0° | 110.5° |
| C26 | C25 | H14 | 111.0° | 110.6° |
| C19 | C23 | C24 | 121.4° | 119.0° |
| C23 | C19 | C20 | 118.7° | 120.2° |
| C23 | C19 | H6 | 120.7° | 119.9° |
| C23 | C24 | C25 | 108.1° | 106.3° |
| C23 | C24 | C22 | 119.6° | 120.9° |
| C25 | C24 | C22 | 132.3° | 132.8° |
| C24 | C25 | H13 | 111.0° | 110.5° |
| C24 | C25 | H14 | 111.1° | 110.5° |
| C19 | C20 | C21 | 120.6° | 120.3° |
| C20 | C19 | H6 | 120.7° | 119.9° |
| C19 | C20 | H7 | 119.7° | 119.9° |
| C24 | C22 | C21 | 119.7° | 119.9° |
| C24 | C22 | H8 | 120.1° | 120.1° |
| C20 | C21 | C22 | 120.1° | 119.6° |
| C20 | C21 | N29 | 120.5° | 120.2° |
| C21 | C20 | H7 | 119.7° | 119.8° |
| C22 | C21 | N29 | 119.4° | 120.2° |
| C21 | C22 | H8 | 120.2° | 120.0° |
| C21 | N29 | C9 | 129.1° | 120.0° |
| C21 | N29 | H9 | 115.4° | 120.0° |
| C2 | C1 | C6 | 117.0° | 119.2° |
| C2 | C1 | C7 | 121.8° | 120.4° |
| C1 | C2 | H1 | 119.9° | 120.8° |
| N29 | C9 | N10 | 116.0° | 119.2° |
| N29 | C9 | N14 | 117.4° | 119.2° |
| C9 | N29 | H9 | 115.5° | 120.0° |
| C6 | C1 | C7 | 121.2° | 120.4° |
| C1 | C6 | H11 | 118.0° | 119.7° |
| N10 | C9 | N14 | 126.6° | 121.6° |
| C9 | N10 | C11 | 115.7° | 121.0° |
| C9 | N14 | C13 | 116.7° | 120.6° |
| N10 | C11 | C12 | 123.7° | 119.3° |
| N10 | C11 | H5 | 118.1° | 120.4° |
| C1 | C7 | N8 | 113.3° | 109.5° |
| C1 | C7 | H3 | 108.5° | 109.5° |
| C1 | C7 | H4 | 108.5° | 109.5° |
| N14 | C13 | C12 | 121.7° | 119.1° |
| N14 | C13 | N8 | 118.2° | 120.5° |
| C11 | C12 | C13 | 115.6° | 118.5° |
| C11 | C12 | C15 | 120.4° | 120.7° |
| C12 | C11 | H5 | 118.1° | 120.4° |
| C12 | C13 | N8 | 120.1° | 120.5° |
| C13 | C12 | C15 | 124.0° | 120.8° |
| C13 | N8 | C7 | 123.2° | 120.0° |
| C13 | N8 | H12 | 105.9° | 120.0° |
| C12 | C15 | F18 | 112.6° | 109.5° |
| C12 | C15 | F16 | 112.6° | 109.5° |
| C12 | C15 | F17 | 112.7° | 109.5° |
| F18 | C15 | F16 | 106.6° | 109.4° |
| F18 | C15 | F17 | 105.4° | 109.5° |
| N8 | C7 | H3 | 108.5° | 109.5° |
| N8 | C7 | H4 | 108.5° | 109.5° |
| C7 | N8 | H12 | 105.9° | 120.0° |
| F16 | C15 | F17 | 106.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | N5 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | N5 | C6 | 0.0° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| N5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | N5 | C6 | C1 | 0.1° | 0.4° |
| N5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | N5 | C6 | H11 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C3 | C2 | C1 | C7 | 178.8° | 180.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| N5 | C6 | C1 | C2 | 0.3° | 0.5° |
| N5 | C6 | C1 | H11 | 180.0° | 179.6° |
| N5 | C6 | C1 | C7 | 178.9° | 179.8° |
| C6 | N5 | C4 | H10 | 180.0° | 179.7° |
| O28 | C26 | N27 | C25 | 179.6° | 179.8° |
| O28 | C26 | N27 | C23 | 179.0° | 180.0° |
| O28 | C26 | C25 | C24 | 177.2° | 180.0° |
| O28 | C26 | C25 | H13 | 63.8° | 61.3° |
| O28 | C26 | C25 | H14 | 58.2° | 61.3° |
| O28 | C26 | N27 | H15 | 1.0° | 0.1° |
| C26 | N27 | C23 | H15 | 180.0° | 179.9° |
| C26 | N27 | C23 | C19 | 179.0° | 179.4° |
| C26 | N27 | C23 | C24 | 1.6° | 0.1° |
| N27 | C26 | C25 | C24 | 2.4° | 0.2° |
| N27 | C26 | C25 | H13 | 116.6° | 118.9° |
| N27 | C26 | C25 | H14 | 121.4° | 118.5° |
| C23 | N27 | C26 | C25 | 0.7° | 0.2° |
| N27 | C23 | C19 | C24 | 177.2° | 179.4° |
| N27 | C23 | C24 | C25 | 3.1° | 0.1° |
| N27 | C23 | C19 | C20 | 176.1° | 180.0° |
| N27 | C23 | C24 | C22 | 176.7° | 179.9° |
| N27 | C23 | C19 | H6 | 3.9° | 0.3° |
| C26 | C25 | C24 | C23 | 3.3° | 0.2° |
| C26 | C25 | C24 | H13 | 119.0° | 118.6° |
| C26 | C25 | C24 | H14 | 119.0° | 118.8° |
| C26 | C25 | C24 | C22 | 176.4° | 180.0° |
| C26 | C25 | H13 | H14 | 122.9° | 122.7° |
| C25 | C26 | N27 | H15 | 179.3° | 179.7° |
| C19 | C23 | C24 | C25 | 179.2° | 179.7° |
| C23 | C19 | C20 | H6 | 180.0° | 179.7° |
| C19 | C23 | C24 | C22 | 1.0° | 0.5° |
| C23 | C19 | C20 | C21 | 0.2° | 0.3° |
| C23 | C19 | C20 | H7 | 179.8° | 179.7° |
| C19 | C23 | N27 | H15 | 1.0° | 0.7° |
| C23 | C24 | C25 | C22 | 179.8° | 179.8° |
| C24 | C23 | C19 | C20 | 1.1° | 0.6° |
| C23 | C24 | C22 | C21 | 0.0° | 0.3° |
| C24 | C23 | C19 | H6 | 178.9° | 179.7° |
| C23 | C24 | C22 | H8 | 180.0° | 179.8° |
| C23 | C24 | C25 | H13 | 115.6° | 118.9° |
| C23 | C24 | C25 | H14 | 122.3° | 118.6° |
| C24 | C23 | N27 | H15 | 178.4° | 179.9° |
| C25 | C24 | C22 | C21 | 179.8° | 180.0° |
| C25 | C24 | C22 | H8 | 0.2° | 0.0° |
| C24 | C25 | H13 | H14 | 123.0° | 122.6° |
| C19 | C20 | C21 | H7 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.8° | 0.1° |
| C19 | C20 | C21 | N29 | 177.8° | 179.9° |
| C24 | C22 | C21 | C20 | 0.8° | 0.0° |
| C24 | C22 | C21 | H8 | 180.0° | 179.9° |
| C24 | C22 | C21 | N29 | 177.8° | 180.0° |
| C22 | C24 | C25 | H13 | 64.6° | 61.4° |
| C22 | C24 | C25 | H14 | 57.5° | 61.2° |
| C20 | C21 | C22 | N29 | 178.6° | 180.0° |
| C20 | C21 | N29 | C9 | 28.5° | 141.2° |
| C21 | C20 | C19 | H6 | 179.8° | 180.0° |
| C20 | C21 | C22 | H8 | 179.1° | 180.0° |
| C20 | C21 | N29 | H9 | 151.5° | 38.8° |
| C22 | C21 | N29 | C9 | 150.1° | 38.8° |
| C22 | C21 | C20 | H7 | 179.2° | 180.0° |
| C22 | C21 | N29 | H9 | 29.9° | 141.2° |
| C21 | N29 | C9 | H9 | 180.0° | 180.0° |
| C21 | N29 | C9 | N10 | 179.4° | 5.6° |
| C21 | N29 | C9 | N14 | 0.8° | 174.7° |
| N29 | C21 | C20 | H7 | 2.2° | 0.0° |
| N29 | C21 | C22 | H8 | 2.3° | 0.0° |
| C2 | C1 | C6 | C7 | 179.2° | 179.8° |
| C2 | C1 | C7 | N8 | 18.8° | 90.0° |
| C1 | C2 | C3 | H2 | 179.8° | 179.9° |
| C2 | C1 | C7 | H3 | 139.4° | 150.0° |
| C2 | C1 | C7 | H4 | 101.7° | 30.0° |
| C2 | C1 | C6 | H11 | 179.7° | 180.0° |
| N29 | C9 | N10 | N14 | 179.7° | 179.7° |
| N29 | C9 | N10 | C11 | 179.5° | 179.7° |
| N29 | C9 | N14 | C13 | 180.0° | 179.7° |
| C6 | C1 | C7 | N8 | 160.3° | 89.8° |
| C6 | C1 | C2 | H1 | 179.7° | 179.8° |
| C6 | C1 | C7 | H3 | 39.7° | 30.2° |
| C6 | C1 | C7 | H4 | 79.2° | 150.2° |
| N10 | C9 | N14 | C13 | 0.2° | 0.0° |
| C9 | N10 | C11 | C12 | 0.2° | 0.1° |
| C9 | N10 | C11 | H5 | 179.9° | 180.0° |
| N10 | C9 | N29 | H9 | 0.6° | 174.4° |
| N14 | C9 | N10 | C11 | 0.2° | 0.0° |
| C9 | N14 | C13 | C12 | 0.8° | 0.0° |
| C9 | N14 | C13 | N8 | 177.8° | 180.0° |
| N14 | C9 | N29 | H9 | 179.2° | 5.2° |
| N10 | C11 | C12 | H5 | 180.0° | 180.0° |
| N10 | C11 | C12 | C13 | 0.4° | 0.1° |
| N10 | C11 | C12 | C15 | 179.0° | 180.0° |
| C1 | C7 | N8 | C13 | 82.0° | 180.0° |
| C1 | C7 | N8 | H3 | 120.5° | 120.0° |
| C1 | C7 | N8 | H4 | 120.6° | 120.0° |
| C7 | C1 | C2 | H1 | 1.1° | 0.1° |
| C1 | C7 | H3 | H4 | 118.3° | 120.0° |
| C7 | C1 | C6 | H11 | 1.1° | 0.2° |
| C1 | C7 | N8 | H12 | 39.9° | 0.1° |
| N14 | C13 | C12 | C11 | 0.9° | 0.1° |
| N14 | C13 | C12 | N8 | 178.6° | 179.9° |
| N14 | C13 | C12 | C15 | 178.4° | 180.0° |
| N14 | C13 | N8 | C7 | 1.5° | 0.0° |
| N14 | C13 | N8 | H12 | 120.4° | 179.9° |
| C11 | C12 | C13 | C15 | 179.3° | 180.0° |
| C11 | C12 | C13 | N8 | 177.7° | 180.0° |
| C11 | C12 | C15 | F18 | 124.8° | 120.0° |
| C11 | C12 | C15 | F16 | 4.2° | 120.1° |
| C11 | C12 | C15 | F17 | 116.2° | 0.0° |
| C13 | C12 | C15 | F18 | 54.5° | 60.0° |
| C12 | C13 | N8 | C7 | 177.1° | 179.9° |
| C13 | C12 | C15 | F16 | 175.0° | 60.0° |
| C13 | C12 | C15 | F17 | 64.6° | 180.0° |
| C13 | C12 | C11 | H5 | 179.6° | 180.0° |
| C12 | C13 | N8 | H12 | 61.0° | 0.0° |
| N8 | C13 | C12 | C15 | 3.0° | 0.0° |
| C13 | N8 | C7 | H12 | 121.9° | 179.9° |
| C13 | N8 | C7 | H3 | 38.5° | 59.9° |
| C13 | N8 | C7 | H4 | 157.4° | 60.0° |
| C12 | C15 | F18 | F16 | 123.9° | 120.0° |
| C12 | C15 | F18 | F17 | 123.2° | 120.0° |
| C12 | C15 | F16 | F17 | 123.9° | 120.0° |
| C15 | C12 | C11 | H5 | 1.1° | 0.0° |
| F18 | C15 | F16 | F17 | 112.1° | 120.0° |
| N8 | C7 | H3 | H4 | 118.3° | 120.0° |
| H1 | C2 | C3 | H2 | 0.2° | 0.1° |
| H2 | C3 | C4 | H10 | 0.0° | 0.1° |
| H3 | C7 | N8 | H12 | 160.4° | 120.0° |
| H4 | C7 | N8 | H12 | 80.7° | 120.1° |
| H6 | C19 | C20 | H7 | 0.2° | 0.1° |
