C3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S29 | C23 | sing | 1.77Å | 1.75Å | |
| S29 | C27 | sing | 1.77Å | 1.78Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| O28 | C27 | doub | 1.22Å | 1.21Å | |
| C27 | N26 | sing | 1.34Å | 1.34Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| F14 | C13 | sing | 1.40Å | 1.39Å | |
| C24 | N26 | sing | 1.38Å | 1.39Å | |
| C24 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| N26 | C30 | sing | 1.46Å | 1.49Å | |
| C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | N16 | sing | 1.40Å | 1.41Å | |
| C13 | F15 | sing | 1.40Å | 1.39Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| N16 | C10 | sing | 1.40Å | 1.41Å | |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C7 | C4 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.30Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| N6 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.47Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | 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 | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | S29 | C27 | 94.3° | 94.7° |
| S29 | C23 | C22 | 129.4° | 132.3° |
| S29 | C23 | C24 | 107.4° | 106.1° |
| S29 | C27 | O28 | 125.6° | 127.0° |
| S29 | C27 | N26 | 106.5° | 106.1° |
| C23 | C22 | C21 | 118.4° | 120.0° |
| C22 | C23 | C24 | 123.2° | 121.7° |
| C23 | C22 | H16 | 120.8° | 120.0° |
| C22 | C21 | C20 | 119.8° | 119.4° |
| C22 | C21 | H15 | 120.1° | 120.2° |
| C21 | C22 | H16 | 120.8° | 120.0° |
| C23 | C24 | N26 | 113.7° | 114.5° |
| C23 | C24 | C25 | 117.9° | 117.6° |
| O28 | C27 | N26 | 127.9° | 126.9° |
| C27 | N26 | C24 | 118.0° | 118.7° |
| C27 | N26 | C30 | 119.2° | 120.7° |
| C21 | C20 | C25 | 121.6° | 120.7° |
| C21 | C20 | N16 | 121.1° | 119.7° |
| C20 | C21 | H15 | 120.1° | 120.4° |
| F14 | C13 | F15 | 105.6° | 109.5° |
| F14 | C13 | C12 | 108.3° | 109.5° |
| F14 | C13 | H4 | 110.7° | 109.5° |
| N26 | C24 | C25 | 128.2° | 127.9° |
| C24 | N26 | C30 | 122.6° | 120.7° |
| C24 | C25 | C20 | 119.0° | 120.7° |
| C24 | C25 | H17 | 120.5° | 119.7° |
| N26 | C30 | H18 | 109.5° | 109.5° |
| N26 | C30 | H19 | 109.5° | 109.4° |
| N26 | C30 | H20 | 109.5° | 109.5° |
| C25 | C20 | N16 | 117.3° | 119.7° |
| C20 | C25 | H17 | 120.5° | 119.7° |
| C20 | N16 | C10 | 120.5° | 120.6° |
| C20 | N16 | C17 | 116.7° | 120.5° |
| F15 | C13 | C12 | 112.2° | 109.5° |
| F15 | C13 | H4 | 110.7° | 109.5° |
| C13 | C12 | C11 | 118.4° | 120.1° |
| C13 | C12 | C7 | 121.8° | 120.0° |
| C12 | C13 | H4 | 109.2° | 109.4° |
| C12 | C11 | C10 | 120.6° | 120.1° |
| C11 | C12 | C7 | 119.8° | 119.9° |
| C12 | C11 | H2 | 119.7° | 119.9° |
| C11 | C10 | N16 | 120.7° | 119.0° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C11 | H2 | 119.7° | 119.9° |
| C12 | C7 | C4 | 122.0° | 120.1° |
| C12 | C7 | C8 | 119.2° | 119.8° |
| C10 | N16 | C17 | 121.1° | 118.9° |
| N16 | C10 | C9 | 118.7° | 120.8° |
| N16 | C17 | C18 | 111.9° | 107.8° |
| N16 | C17 | H9 | 108.9° | 109.8° |
| N16 | C17 | H10 | 108.8° | 109.9° |
| C10 | C9 | C8 | 119.6° | 119.7° |
| C10 | C9 | C19 | 122.1° | 121.5° |
| C17 | C18 | C19 | 108.0° | 108.8° |
| C18 | C17 | H9 | 108.8° | 109.8° |
| C18 | C17 | H10 | 108.9° | 109.8° |
| C17 | C18 | H11 | 109.8° | 109.6° |
| C17 | C18 | H12 | 109.8° | 109.6° |
| C4 | C7 | C8 | 118.7° | 120.1° |
| C7 | C4 | C5 | 128.0° | 126.2° |
| C7 | C4 | C3 | 126.3° | 126.2° |
| C7 | C8 | C9 | 120.4° | 120.2° |
| C7 | C8 | H3 | 119.8° | 119.8° |
| C8 | C9 | C19 | 118.3° | 118.8° |
| C9 | C8 | H3 | 119.8° | 119.9° |
| C9 | C19 | C18 | 112.2° | 110.5° |
| C9 | C19 | H13 | 108.8° | 109.3° |
| C9 | C19 | H14 | 108.8° | 109.3° |
| C19 | C18 | H11 | 109.8° | 109.6° |
| C19 | C18 | H12 | 109.8° | 109.6° |
| C18 | C19 | H13 | 108.8° | 109.3° |
| C18 | C19 | H14 | 108.8° | 109.2° |
| C4 | C5 | N6 | 111.0° | 108.1° |
| C5 | C4 | C3 | 105.6° | 107.6° |
| C4 | C5 | H1 | 124.5° | 126.0° |
| C5 | N6 | N2 | 106.1° | 108.5° |
| N6 | C5 | H1 | 124.5° | 125.9° |
| C4 | C3 | N2 | 107.5° | 107.6° |
| C4 | C3 | H5 | 126.3° | 126.2° |
| N6 | N2 | C3 | 109.7° | 108.2° |
| N6 | N2 | C1 | 124.9° | 125.9° |
| C3 | N2 | C1 | 125.3° | 125.9° |
| N2 | C3 | H5 | 126.2° | 126.2° |
| N2 | C1 | H6 | 109.5° | 109.5° |
| N2 | C1 | H7 | 109.5° | 109.5° |
| N2 | C1 | H8 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C17 | H10 | 109.5° | 109.8° |
| H11 | C18 | H12 | 109.5° | 109.7° |
| H13 | C19 | H14 | 109.5° | 109.2° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H20 | 109.4° | 109.5° |
| H19 | C30 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S29 | C23 | C22 | C24 | 178.3° | 180.0° |
| S29 | C23 | C22 | C21 | 179.7° | 180.0° |
| C23 | S29 | C27 | O28 | 176.2° | 180.0° |
| C23 | S29 | C27 | N26 | 3.4° | 0.0° |
| S29 | C23 | C24 | N26 | 2.8° | 0.0° |
| S29 | C23 | C24 | C25 | 177.5° | 180.0° |
| S29 | C23 | C22 | H16 | 0.2° | 0.0° |
| C27 | S29 | C23 | C22 | 175.0° | 180.0° |
| C27 | S29 | C23 | C24 | 3.5° | 0.0° |
| S29 | C27 | O28 | N26 | 179.4° | 179.9° |
| S29 | C27 | N26 | C24 | 2.4° | 0.0° |
| S29 | C27 | N26 | C30 | 177.9° | 180.0° |
| C23 | C22 | C21 | H16 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 2.6° | 0.0° |
| C22 | C23 | C24 | N26 | 175.9° | 180.0° |
| C22 | C23 | C24 | C25 | 1.1° | 0.0° |
| C23 | C22 | C21 | H15 | 177.4° | 180.0° |
| C21 | C22 | C23 | C24 | 1.9° | 0.0° |
| C22 | C21 | C20 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.3° | 0.1° |
| C22 | C21 | C20 | N16 | 177.2° | 179.8° |
| C23 | C24 | N26 | C27 | 0.2° | 0.0° |
| C23 | C24 | N26 | C25 | 174.1° | 180.0° |
| C23 | C24 | N26 | C30 | 175.1° | 180.0° |
| C23 | C24 | C25 | C20 | 3.4° | 0.0° |
| C24 | C23 | C22 | H16 | 178.1° | 180.0° |
| C23 | C24 | C25 | H17 | 176.6° | 179.7° |
| O28 | C27 | N26 | C24 | 177.2° | 180.0° |
| O28 | C27 | N26 | C30 | 1.6° | 0.0° |
| C27 | N26 | C24 | C30 | 175.4° | 180.0° |
| C27 | N26 | C24 | C25 | 174.3° | 180.0° |
| C27 | N26 | C30 | H18 | 180.0° | 90.0° |
| C27 | N26 | C30 | H19 | 60.0° | 30.0° |
| C27 | N26 | C30 | H20 | 60.0° | 149.9° |
| C21 | C20 | C25 | C24 | 2.7° | 0.0° |
| C21 | C20 | C25 | N16 | 177.6° | 179.8° |
| C21 | C20 | N16 | C10 | 74.9° | 120.1° |
| C21 | C20 | N16 | C17 | 119.8° | 59.9° |
| C20 | C21 | C22 | H16 | 177.4° | 180.0° |
| C21 | C20 | C25 | H17 | 177.3° | 179.8° |
| F14 | C13 | F15 | C12 | 117.9° | 120.0° |
| F14 | C13 | F15 | H4 | 119.9° | 120.0° |
| F14 | C13 | C12 | H4 | 120.6° | 120.0° |
| F14 | C13 | C12 | C11 | 24.6° | 139.6° |
| F14 | C13 | C12 | C7 | 156.4° | 40.3° |
| N26 | C24 | C25 | C20 | 177.3° | 180.0° |
| N26 | C24 | C25 | H17 | 2.7° | 0.2° |
| C24 | N26 | C30 | H18 | 4.7° | 90.0° |
| C24 | N26 | C30 | H19 | 124.7° | 150.0° |
| C24 | N26 | C30 | H20 | 115.3° | 30.1° |
| C25 | C24 | N26 | C30 | 1.0° | 0.0° |
| C24 | C25 | C20 | H17 | 180.0° | 179.7° |
| C24 | C25 | C20 | N16 | 179.6° | 179.8° |
| N26 | C30 | H18 | H19 | 120.0° | 119.9° |
| N26 | C30 | H18 | H20 | 120.0° | 120.0° |
| N26 | C30 | H19 | H20 | 120.0° | 119.9° |
| C25 | C20 | N16 | C10 | 102.8° | 60.1° |
| C25 | C20 | N16 | C17 | 62.5° | 119.9° |
| C25 | C20 | C21 | H15 | 179.6° | 180.0° |
| C20 | N16 | C10 | C11 | 5.2° | 13.4° |
| C20 | N16 | C10 | C17 | 164.7° | 180.0° |
| C20 | N16 | C10 | C9 | 169.3° | 166.3° |
| C20 | N16 | C17 | C18 | 157.5° | 135.2° |
| C20 | N16 | C17 | H9 | 37.2° | 105.2° |
| C20 | N16 | C17 | H10 | 82.1° | 15.6° |
| N16 | C20 | C21 | H15 | 2.8° | 0.2° |
| N16 | C20 | C25 | H17 | 0.4° | 0.0° |
| F15 | C13 | C12 | H4 | 123.1° | 120.0° |
| F15 | C13 | C12 | C11 | 91.6° | 19.6° |
| F15 | C13 | C12 | C7 | 87.4° | 160.3° |
| C13 | C12 | C11 | C7 | 179.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.2° | 180.0° |
| C13 | C12 | C7 | C4 | 1.1° | 0.1° |
| C13 | C12 | C7 | C8 | 179.7° | 179.9° |
| C13 | C12 | C11 | H2 | 1.7° | 0.3° |
| C12 | C11 | C10 | H2 | 180.0° | 179.7° |
| C12 | C11 | C10 | N16 | 178.5° | 179.6° |
| C12 | C11 | C10 | C9 | 4.1° | 0.2° |
| C11 | C12 | C7 | C4 | 177.8° | 179.9° |
| C11 | C12 | C7 | C8 | 0.7° | 0.1° |
| C11 | C12 | C13 | H4 | 145.3° | 100.3° |
| C10 | C11 | C12 | C7 | 2.7° | 0.0° |
| C11 | C10 | N16 | C9 | 174.5° | 179.7° |
| C11 | C10 | N16 | C17 | 169.9° | 166.6° |
| C11 | C10 | C9 | C8 | 3.4° | 0.2° |
| C11 | C10 | C9 | C19 | 179.5° | 179.6° |
| C12 | C7 | C4 | C8 | 178.6° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.1° |
| C12 | C7 | C4 | C5 | 38.5° | 123.7° |
| C12 | C7 | C4 | C3 | 145.7° | 56.6° |
| C7 | C12 | C11 | H2 | 177.3° | 179.7° |
| C12 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C12 | C13 | H4 | 35.7° | 79.7° |
| C10 | N16 | C17 | C18 | 37.2° | 44.8° |
| N16 | C10 | C9 | C8 | 177.9° | 179.6° |
| N16 | C10 | C9 | C19 | 5.0° | 0.6° |
| N16 | C10 | C11 | H2 | 1.5° | 0.7° |
| C10 | N16 | C17 | H9 | 157.6° | 74.8° |
| C10 | N16 | C17 | H10 | 83.1° | 164.4° |
| C17 | N16 | C10 | C9 | 4.6° | 13.7° |
| N16 | C17 | C18 | H9 | 120.4° | 119.6° |
| N16 | C17 | C18 | H10 | 120.4° | 119.6° |
| N16 | C17 | C18 | C19 | 57.6° | 63.3° |
| N16 | C17 | H9 | H10 | 118.9° | 120.9° |
| N16 | C17 | C18 | H11 | 62.2° | 56.6° |
| N16 | C17 | C18 | H12 | 177.4° | 177.0° |
| C10 | C9 | C8 | C7 | 1.4° | 0.0° |
| C10 | C9 | C8 | C19 | 177.2° | 179.8° |
| C10 | C9 | C19 | C18 | 18.4° | 20.8° |
| C9 | C10 | C11 | H2 | 175.9° | 179.6° |
| C10 | C9 | C8 | H3 | 178.6° | 179.9° |
| C10 | C9 | C19 | H13 | 102.0° | 99.5° |
| C10 | C9 | C19 | H14 | 138.8° | 141.0° |
| C17 | C18 | C19 | C9 | 48.0° | 51.4° |
| C17 | C18 | C19 | H11 | 119.8° | 119.8° |
| C17 | C18 | C19 | H12 | 119.7° | 119.8° |
| C18 | C17 | H9 | H10 | 118.9° | 120.8° |
| C17 | C18 | H11 | H12 | 120.7° | 120.3° |
| C17 | C18 | C19 | H13 | 72.4° | 68.9° |
| C17 | C18 | C19 | H14 | 168.4° | 171.7° |
| C4 | C7 | C8 | C9 | 178.6° | 179.9° |
| C7 | C4 | C5 | C3 | 176.4° | 179.8° |
| C7 | C4 | C5 | N6 | 178.8° | 179.7° |
| C7 | C4 | C3 | N2 | 177.4° | 179.8° |
| C7 | C4 | C5 | H1 | 1.2° | 0.2° |
| C4 | C7 | C8 | H3 | 1.4° | 0.0° |
| C7 | C4 | C3 | H5 | 2.6° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C19 | 178.6° | 179.8° |
| C8 | C7 | C4 | C5 | 140.0° | 56.3° |
| C8 | C7 | C4 | C3 | 35.7° | 123.4° |
| C8 | C9 | C19 | C18 | 158.7° | 159.4° |
| C8 | C9 | C19 | H13 | 80.9° | 80.3° |
| C8 | C9 | C19 | H14 | 38.3° | 39.2° |
| C9 | C19 | C18 | H13 | 120.4° | 120.3° |
| C9 | C19 | C18 | H14 | 120.4° | 120.2° |
| C19 | C9 | C8 | H3 | 1.4° | 0.3° |
| C9 | C19 | C18 | H11 | 71.8° | 68.4° |
| C9 | C19 | C18 | H12 | 167.7° | 171.2° |
| C9 | C19 | H13 | H14 | 118.8° | 119.5° |
| C19 | C18 | C17 | H9 | 178.0° | 56.3° |
| C19 | C18 | C17 | H10 | 62.8° | 177.1° |
| C19 | C18 | H11 | H12 | 120.7° | 120.3° |
| C18 | C19 | H13 | H14 | 118.7° | 119.4° |
| C4 | C5 | N6 | H1 | 180.0° | 180.0° |
| C4 | C5 | N6 | N2 | 2.7° | 0.0° |
| C5 | C4 | C3 | N2 | 0.8° | 0.0° |
| C5 | C4 | C3 | H5 | 179.1° | 180.0° |
| N6 | C5 | C4 | C3 | 2.3° | 0.0° |
| C5 | N6 | N2 | C3 | 2.2° | 0.0° |
| C5 | N6 | N2 | C1 | 180.0° | 180.0° |
| C4 | C3 | N2 | N6 | 0.8° | 0.0° |
| C4 | C3 | N2 | H5 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 178.5° | 180.0° |
| C3 | C4 | C5 | H1 | 177.7° | 180.0° |
| N6 | N2 | C3 | C1 | 177.8° | 180.0° |
| N2 | N6 | C5 | H1 | 177.2° | 180.0° |
| N6 | N2 | C3 | H5 | 179.2° | 180.0° |
| N6 | N2 | C1 | H6 | 0.0° | 90.0° |
| N6 | N2 | C1 | H7 | 120.0° | 30.1° |
| N6 | N2 | C1 | H8 | 120.0° | 150.0° |
| C3 | N2 | C1 | H6 | 177.5° | 89.9° |
| C3 | N2 | C1 | H7 | 57.5° | 150.0° |
| C3 | N2 | C1 | H8 | 62.5° | 30.0° |
| C1 | N2 | C3 | H5 | 1.5° | 0.1° |
| N2 | C1 | H6 | H7 | 120.0° | 120.1° |
| N2 | C1 | H6 | H8 | 120.0° | 120.0° |
| N2 | C1 | H7 | H8 | 120.0° | 119.9° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | C18 | H11 | 58.2° | 176.1° |
| H9 | C17 | C18 | H12 | 62.3° | 63.5° |
| H10 | C17 | C18 | H11 | 177.5° | 63.1° |
| H10 | C17 | C18 | H12 | 57.0° | 57.3° |
| H11 | C18 | C19 | H13 | 167.8° | 171.3° |
| H11 | C18 | C19 | H14 | 48.6° | 51.8° |
| H12 | C18 | C19 | H13 | 47.3° | 50.9° |
| H12 | C18 | C19 | H14 | 71.8° | 68.6° |
| H15 | C21 | C22 | H16 | 2.6° | 0.0° |
| H18 | C30 | H19 | H20 | 120.0° | 120.1° |
