SP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | F35 | sing | 1.35Å | 1.35Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | N8 | sing | 1.40Å | 1.34Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.23Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C3 | sing | 1.48Å | 1.40Å | Aromatic |
| C6 | C10 | sing | 1.41Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.34Å | Aromatic |
| C3 | S4 | sing | 1.79Å | 1.74Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C5 | doub | 1.36Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | S4 | sing | 1.79Å | 1.71Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.36Å | 1.33Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | N11 | sing | 1.39Å | 1.33Å | |
| N11 | S12 | sing | 1.66Å | 1.62Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| S12 | O13 | doub | 1.42Å | 1.50Å | |
| S12 | O14 | doub | 1.42Å | 1.51Å | |
| S12 | C15 | sing | 1.76Å | 1.78Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C25 | sing | 1.51Å | 1.55Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | F28 | sing | 1.40Å | 1.34Å | |
| C25 | F26 | sing | 1.40Å | 1.34Å | |
| C25 | F27 | sing | 1.40Å | 1.32Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | F24 | sing | 1.40Å | 1.34Å | |
| C21 | F22 | sing | 1.40Å | 1.33Å | |
| C21 | F23 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 121.2° | 120.0° |
| C31 | C30 | H30 | 119.4° | 120.0° |
| C30 | C31 | C32 | 118.6° | 120.0° |
| C30 | C31 | H31 | 120.7° | 120.0° |
| C29 | C30 | H30 | 119.4° | 120.0° |
| C30 | C29 | C34 | 119.4° | 119.9° |
| C30 | C29 | N8 | 120.1° | 120.1° |
| C32 | C31 | H31 | 120.7° | 120.0° |
| C31 | C32 | F35 | 119.8° | 120.0° |
| C31 | C32 | C33 | 120.9° | 120.1° |
| F35 | C32 | C33 | 119.2° | 119.9° |
| C32 | C33 | C34 | 119.9° | 120.0° |
| C32 | C33 | H33 | 120.0° | 120.0° |
| C34 | C33 | H33 | 120.1° | 119.9° |
| C33 | C34 | C29 | 119.9° | 120.0° |
| C33 | C34 | H34 | 120.1° | 120.0° |
| C29 | C34 | H34 | 120.0° | 120.0° |
| C34 | C29 | N8 | 120.5° | 120.1° |
| C29 | N8 | N7 | 126.4° | 125.9° |
| C29 | N8 | C9 | 125.2° | 126.0° |
| N7 | N8 | C9 | 108.3° | 108.0° |
| N8 | N7 | C6 | 110.4° | 108.3° |
| N8 | C9 | C10 | 108.9° | 107.7° |
| N8 | C9 | N11 | 123.1° | 126.1° |
| N7 | C6 | C3 | 127.5° | 126.0° |
| N7 | C6 | C10 | 107.2° | 108.1° |
| C3 | C6 | C10 | 125.3° | 125.9° |
| C6 | C3 | C2 | 126.7° | 129.0° |
| C6 | C3 | S4 | 125.3° | 129.1° |
| C6 | C10 | C9 | 105.3° | 107.8° |
| C6 | C10 | H10 | 127.4° | 126.1° |
| C2 | C3 | S4 | 108.0° | 101.9° |
| C3 | C2 | C1 | 114.8° | 118.7° |
| C3 | C2 | H2 | 122.6° | 120.6° |
| C3 | S4 | C5 | 92.5° | 98.1° |
| C1 | C2 | H2 | 122.6° | 120.7° |
| C2 | C1 | C5 | 116.4° | 119.1° |
| C2 | C1 | H1 | 121.8° | 120.5° |
| C5 | C1 | H1 | 121.8° | 120.4° |
| C1 | C5 | S4 | 108.2° | 102.1° |
| C1 | C5 | H5 | 125.9° | 128.9° |
| S4 | C5 | H5 | 125.9° | 129.0° |
| C9 | C10 | H10 | 127.4° | 126.1° |
| C10 | C9 | N11 | 128.0° | 126.2° |
| C9 | N11 | S12 | 127.4° | 120.0° |
| C9 | N11 | H11 | 103.9° | 120.0° |
| S12 | N11 | H11 | 103.9° | 119.9° |
| N11 | S12 | O13 | 108.3° | 105.7° |
| N11 | S12 | O14 | 107.3° | 105.8° |
| N11 | S12 | C15 | 109.6° | 107.4° |
| O13 | S12 | O14 | 109.8° | 125.4° |
| O13 | S12 | C15 | 111.6° | 105.8° |
| O14 | S12 | C15 | 110.1° | 105.8° |
| S12 | C15 | C16 | 121.5° | 120.0° |
| S12 | C15 | C20 | 119.6° | 120.0° |
| C16 | C15 | C20 | 118.8° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C15 | C20 | C19 | 122.0° | 120.0° |
| C15 | C20 | H20 | 119.0° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C16 | C17 | C21 | 121.4° | 120.0° |
| C19 | C20 | H20 | 119.0° | 120.0° |
| C20 | C19 | C25 | 120.3° | 120.0° |
| C20 | C19 | C18 | 118.0° | 120.0° |
| C25 | C19 | C18 | 121.6° | 120.0° |
| C19 | C25 | F28 | 112.7° | 109.4° |
| C19 | C25 | F26 | 111.9° | 109.5° |
| C19 | C25 | F27 | 109.8° | 109.5° |
| C19 | C18 | C17 | 121.3° | 120.0° |
| C19 | C18 | H18 | 119.3° | 120.0° |
| F28 | C25 | F26 | 115.0° | 109.4° |
| F28 | C25 | F27 | 103.1° | 109.5° |
| F26 | C25 | F27 | 103.5° | 109.5° |
| C17 | C18 | H18 | 119.3° | 120.0° |
| C18 | C17 | C21 | 118.9° | 120.0° |
| C17 | C21 | F24 | 112.1° | 109.5° |
| C17 | C21 | F22 | 109.4° | 109.5° |
| C17 | C21 | F23 | 111.1° | 109.5° |
| F24 | C21 | F22 | 114.4° | 109.4° |
| F24 | C21 | F23 | 106.0° | 109.5° |
| F22 | C21 | F23 | 103.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H30 | 180.0° | 179.8° |
| C30 | C31 | C32 | H31 | 180.0° | 179.6° |
| C30 | C31 | C32 | F35 | 179.1° | 179.8° |
| C30 | C31 | C32 | C33 | 2.2° | 0.4° |
| C31 | C30 | C29 | C34 | 0.7° | 0.2° |
| C31 | C30 | C29 | N8 | 178.8° | 179.8° |
| C29 | C30 | C31 | C32 | 1.7° | 0.4° |
| C29 | C30 | C31 | H31 | 178.3° | 180.0° |
| C30 | C29 | C34 | C33 | 0.3° | 0.0° |
| C30 | C29 | C34 | N8 | 179.5° | 180.0° |
| C30 | C29 | C34 | H34 | 179.7° | 180.0° |
| C30 | C29 | N8 | N7 | 26.9° | 140.0° |
| C30 | C29 | N8 | C9 | 150.0° | 40.3° |
| H30 | C30 | C31 | C32 | 178.3° | 179.8° |
| H30 | C30 | C31 | H31 | 1.7° | 0.2° |
| H30 | C30 | C29 | C34 | 179.3° | 180.0° |
| H30 | C30 | C29 | N8 | 1.3° | 0.1° |
| C31 | C32 | F35 | C33 | 176.9° | 179.8° |
| C31 | C32 | C33 | C34 | 1.8° | 0.2° |
| C31 | C32 | C33 | H33 | 178.2° | 179.8° |
| H31 | C31 | C32 | F35 | 0.9° | 0.2° |
| H31 | C31 | C32 | C33 | 177.8° | 180.0° |
| F35 | C32 | C33 | C34 | 178.7° | 180.0° |
| F35 | C32 | C33 | H33 | 1.3° | 0.0° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C29 | 0.8° | 0.0° |
| C32 | C33 | C34 | H34 | 179.2° | 180.0° |
| C33 | C34 | C29 | H34 | 180.0° | 180.0° |
| C33 | C34 | C29 | N8 | 179.2° | 180.0° |
| H33 | C33 | C34 | C29 | 179.2° | 180.0° |
| H33 | C33 | C34 | H34 | 0.8° | 0.0° |
| C34 | C29 | N8 | N7 | 153.6° | 40.0° |
| C34 | C29 | N8 | C9 | 29.4° | 139.7° |
| H34 | C34 | C29 | N8 | 0.8° | 0.0° |
| C29 | N8 | N7 | C9 | 177.4° | 179.8° |
| C29 | N8 | N7 | C6 | 178.2° | 180.0° |
| C29 | N8 | C9 | C10 | 178.3° | 179.8° |
| C29 | N8 | C9 | N11 | 2.2° | 0.2° |
| N8 | N7 | C6 | C3 | 178.1° | 180.0° |
| N8 | N7 | C6 | C10 | 0.5° | 0.0° |
| N7 | N8 | C9 | C10 | 0.9° | 0.4° |
| N7 | N8 | C9 | N11 | 179.6° | 180.0° |
| C9 | N8 | N7 | C6 | 0.8° | 0.3° |
| N8 | C9 | C10 | C6 | 0.5° | 0.4° |
| N8 | C9 | C10 | N11 | 179.6° | 179.6° |
| N8 | C9 | C10 | H10 | 179.5° | 179.9° |
| N8 | C9 | N11 | S12 | 177.9° | 175.9° |
| N8 | C9 | N11 | H11 | 62.1° | 4.1° |
| N7 | C6 | C3 | C10 | 177.2° | 180.0° |
| N7 | C6 | C3 | C2 | 176.4° | 0.3° |
| N7 | C6 | C3 | S4 | 5.3° | 180.0° |
| N7 | C6 | C10 | C9 | 0.1° | 0.2° |
| N7 | C6 | C10 | H10 | 180.0° | 180.0° |
| C6 | C3 | C2 | S4 | 178.6° | 179.7° |
| C6 | C3 | C2 | C1 | 179.4° | 179.8° |
| C6 | C3 | C2 | H2 | 0.6° | 0.3° |
| C6 | C3 | S4 | C5 | 179.3° | 180.0° |
| C3 | C6 | C10 | C9 | 177.6° | 179.7° |
| C3 | C6 | C10 | H10 | 2.4° | 0.0° |
| C10 | C6 | C3 | C2 | 6.4° | 179.7° |
| C10 | C6 | C3 | S4 | 172.0° | 0.1° |
| C6 | C10 | C9 | H10 | 180.0° | 179.8° |
| C6 | C10 | C9 | N11 | 179.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 2.8° | 0.5° |
| C3 | C2 | C1 | H1 | 177.2° | 179.7° |
| C2 | C3 | S4 | C5 | 0.7° | 0.3° |
| S4 | C3 | C2 | C1 | 2.0° | 0.5° |
| S4 | C3 | C2 | H2 | 178.0° | 180.0° |
| C3 | S4 | C5 | C1 | 0.8° | 0.0° |
| C3 | S4 | C5 | H5 | 179.2° | 180.0° |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C2 | C1 | C5 | S4 | 2.1° | 0.3° |
| C2 | C1 | C5 | H5 | 177.9° | 179.7° |
| H2 | C2 | C1 | C5 | 177.2° | 180.0° |
| H2 | C2 | C1 | H1 | 2.8° | 0.2° |
| C1 | C5 | S4 | H5 | 180.0° | 180.0° |
| H1 | C1 | C5 | S4 | 177.9° | 180.0° |
| H1 | C1 | C5 | H5 | 2.1° | 0.0° |
| C10 | C9 | N11 | S12 | 1.6° | 4.5° |
| C10 | C9 | N11 | H11 | 118.4° | 175.4° |
| H10 | C10 | C9 | N11 | 0.1° | 0.2° |
| C9 | N11 | S12 | H11 | 120.0° | 179.9° |
| C9 | N11 | S12 | O13 | 44.2° | 48.8° |
| C9 | N11 | S12 | O14 | 162.6° | 176.4° |
| C9 | N11 | S12 | C15 | 77.9° | 63.8° |
| N11 | S12 | O13 | O14 | 116.9° | 123.1° |
| N11 | S12 | O13 | C15 | 120.8° | 113.7° |
| N11 | S12 | O14 | C15 | 119.2° | 113.7° |
| N11 | S12 | C15 | C16 | 84.0° | 84.4° |
| N11 | S12 | C15 | C20 | 93.1° | 95.9° |
| H11 | N11 | S12 | O13 | 75.9° | 131.1° |
| H11 | N11 | S12 | O14 | 42.6° | 3.6° |
| H11 | N11 | S12 | C15 | 162.1° | 116.3° |
| O13 | S12 | O14 | C15 | 123.2° | 123.2° |
| O13 | S12 | C15 | C16 | 156.0° | 163.1° |
| O13 | S12 | C15 | C20 | 27.0° | 16.7° |
| O14 | S12 | C15 | C16 | 33.8° | 28.2° |
| O14 | S12 | C15 | C20 | 149.1° | 151.5° |
| S12 | C15 | C16 | C20 | 177.1° | 179.7° |
| S12 | C15 | C16 | C17 | 178.1° | 180.0° |
| S12 | C15 | C16 | H16 | 1.8° | 0.0° |
| S12 | C15 | C20 | C19 | 177.9° | 179.8° |
| S12 | C15 | C20 | H20 | 2.0° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.8° | 0.5° |
| C16 | C15 | C20 | H20 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | C21 | 178.7° | 180.0° |
| C20 | C15 | C16 | C17 | 1.0° | 0.2° |
| C20 | C15 | C16 | H16 | 178.9° | 179.8° |
| C15 | C20 | C19 | H20 | 180.0° | 179.5° |
| C15 | C20 | C19 | C25 | 177.0° | 179.7° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C16 | C17 | C18 | C21 | 179.1° | 180.0° |
| C16 | C17 | C18 | H18 | 179.4° | 179.9° |
| C16 | C17 | C21 | F24 | 61.8° | 90.0° |
| C16 | C17 | C21 | F22 | 66.2° | 150.0° |
| C16 | C17 | C21 | F23 | 179.8° | 30.0° |
| H16 | C16 | C17 | C18 | 179.6° | 180.0° |
| H16 | C16 | C17 | C21 | 1.4° | 0.0° |
| C20 | C19 | C25 | C18 | 176.7° | 179.8° |
| C20 | C19 | C25 | F28 | 173.5° | 179.8° |
| C20 | C19 | C25 | F26 | 42.0° | 59.8° |
| C20 | C19 | C25 | F27 | 72.3° | 60.2° |
| C20 | C19 | C18 | C17 | 0.8° | 0.2° |
| C20 | C19 | C18 | H18 | 179.2° | 179.8° |
| H20 | C20 | C19 | C25 | 3.1° | 0.2° |
| H20 | C20 | C19 | C18 | 179.9° | 180.0° |
| C19 | C25 | F28 | F26 | 129.8° | 120.0° |
| C19 | C25 | F28 | F27 | 118.2° | 120.0° |
| C19 | C25 | F26 | F27 | 118.1° | 120.0° |
| C25 | C19 | C18 | C17 | 177.6° | 180.0° |
| C25 | C19 | C18 | H18 | 2.4° | 0.1° |
| C18 | C19 | C25 | F28 | 9.8° | 0.0° |
| C18 | C19 | C25 | F26 | 141.3° | 119.9° |
| C18 | C19 | C25 | F27 | 104.4° | 120.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C21 | 179.6° | 180.0° |
| F28 | C25 | F26 | F27 | 111.7° | 120.0° |
| C18 | C17 | C21 | F24 | 117.2° | 90.0° |
| C18 | C17 | C21 | F22 | 114.7° | 30.0° |
| C18 | C17 | C21 | F23 | 1.1° | 150.0° |
| H18 | C18 | C17 | C21 | 0.3° | 0.0° |
| C17 | C21 | F24 | F22 | 125.4° | 120.0° |
| C17 | C21 | F24 | F23 | 121.3° | 120.0° |
| C17 | C21 | F22 | F23 | 118.5° | 120.0° |
| F24 | C21 | F22 | F23 | 114.8° | 120.0° |
