3I3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C21 | sing | 1.40Å | 1.36Å | |
| F24 | C21 | sing | 1.40Å | 1.40Å | |
| C21 | F23 | sing | 1.40Å | 1.38Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | N18 | doub | 1.32Å | 1.30Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.32Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | N25 | sing | 1.38Å | 1.36Å | |
| C17 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.32Å | Aromatic |
| C15 | C10 | sing | 1.48Å | 1.48Å | |
| N25 | C26 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.46Å | Aromatic |
| N12 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | C32 | sing | 1.53Å | 1.55Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C32 | N31 | sing | 1.47Å | 1.49Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C9 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| N31 | C30 | sing | 1.47Å | 1.47Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C5 | S2 | sing | 1.76Å | 1.77Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| S2 | C1 | sing | 1.81Å | 1.80Å | |
| S2 | O4 | doub | 1.42Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å | |
| N25 | H14 | sing | 0.97Å | 1.00Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| N31 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C21 | F24 | 106.1° | 109.5° |
| F22 | C21 | F23 | 109.0° | 109.4° |
| F22 | C21 | C20 | 109.0° | 109.5° |
| F24 | C21 | F23 | 107.8° | 109.4° |
| F24 | C21 | C20 | 112.9° | 109.5° |
| F23 | C21 | C20 | 111.9° | 109.5° |
| C21 | C20 | C19 | 118.8° | 120.8° |
| C21 | C20 | C15 | 124.3° | 120.7° |
| N18 | C19 | C20 | 121.8° | 119.3° |
| C19 | N18 | C17 | 120.1° | 121.0° |
| N18 | C19 | H8 | 119.1° | 120.4° |
| C19 | C20 | C15 | 116.8° | 118.5° |
| C20 | C19 | H8 | 119.1° | 120.3° |
| N18 | C17 | N25 | 118.5° | 119.1° |
| N18 | C17 | N16 | 121.0° | 121.7° |
| C20 | C15 | N16 | 117.5° | 118.9° |
| C20 | C15 | C10 | 125.5° | 120.5° |
| N25 | C17 | N16 | 120.4° | 119.2° |
| C17 | N25 | C26 | 121.5° | 120.0° |
| C17 | N25 | H14 | 106.4° | 120.0° |
| C17 | N16 | C15 | 122.6° | 120.6° |
| N16 | C15 | C10 | 116.9° | 120.5° |
| C15 | C10 | C11 | 130.8° | 126.7° |
| C15 | C10 | C9 | 123.0° | 126.7° |
| N25 | C26 | C32 | 109.6° | 109.5° |
| N25 | C26 | C28 | 105.8° | 109.5° |
| C26 | N25 | H14 | 106.4° | 120.0° |
| N25 | C26 | H15 | 111.4° | 109.5° |
| C10 | C11 | N12 | 110.1° | 109.8° |
| C11 | C10 | C9 | 106.2° | 106.6° |
| C10 | C11 | H7 | 124.9° | 125.1° |
| C11 | N12 | C14 | 110.6° | 110.2° |
| N12 | C11 | H7 | 124.9° | 125.1° |
| C11 | N12 | H13 | 124.7° | 124.9° |
| C10 | C9 | C14 | 105.8° | 106.0° |
| C10 | C9 | C8 | 134.0° | 134.0° |
| N12 | C14 | C9 | 107.4° | 107.4° |
| N12 | C14 | C5 | 132.8° | 133.3° |
| C14 | N12 | H13 | 124.7° | 124.9° |
| C32 | C26 | C28 | 109.4° | 109.3° |
| C26 | C32 | N31 | 111.4° | 109.5° |
| C26 | C32 | H11 | 109.0° | 109.5° |
| C26 | C32 | H12 | 109.0° | 109.5° |
| C32 | C26 | H15 | 110.2° | 109.5° |
| C26 | C28 | C29 | 109.0° | 109.2° |
| C28 | C26 | H15 | 110.4° | 109.5° |
| C26 | C28 | H16 | 109.6° | 109.6° |
| C26 | C28 | H17 | 109.5° | 109.5° |
| C32 | N31 | C30 | 115.3° | 111.2° |
| N31 | C32 | H11 | 109.0° | 109.5° |
| N31 | C32 | H12 | 109.0° | 109.4° |
| C32 | N31 | H20 | 108.0° | 111.0° |
| C28 | C29 | C30 | 108.1° | 109.3° |
| C29 | C28 | H16 | 109.6° | 109.6° |
| C29 | C28 | H17 | 109.6° | 109.5° |
| C28 | C29 | H18 | 109.8° | 109.5° |
| C28 | C29 | H19 | 109.8° | 109.5° |
| C14 | C9 | C8 | 120.3° | 120.0° |
| C9 | C14 | C5 | 119.9° | 119.3° |
| C9 | C8 | C7 | 119.6° | 119.8° |
| C9 | C8 | H6 | 120.2° | 120.1° |
| C14 | C5 | S2 | 119.2° | 120.1° |
| C14 | C5 | C6 | 119.1° | 119.8° |
| C8 | C7 | C6 | 120.4° | 120.5° |
| C8 | C7 | H5 | 119.8° | 119.8° |
| C7 | C8 | H6 | 120.2° | 120.1° |
| N31 | C30 | C29 | 109.9° | 109.5° |
| N31 | C30 | H9 | 109.4° | 109.5° |
| N31 | C30 | H10 | 109.4° | 109.5° |
| C30 | N31 | H20 | 108.0° | 111.0° |
| C29 | C30 | H9 | 109.4° | 109.5° |
| C29 | C30 | H10 | 109.4° | 109.5° |
| C30 | C29 | H18 | 109.8° | 109.5° |
| C30 | C29 | H19 | 109.8° | 109.5° |
| O3 | S2 | C5 | 103.0° | 104.3° |
| O3 | S2 | C1 | 112.1° | 110.5° |
| O3 | S2 | O4 | 118.1° | 121.0° |
| S2 | C5 | C6 | 121.6° | 120.1° |
| C5 | S2 | C1 | 102.6° | 104.5° |
| C5 | S2 | O4 | 106.2° | 104.3° |
| C5 | C6 | C7 | 120.7° | 120.6° |
| C5 | C6 | H4 | 119.6° | 119.7° |
| C7 | C6 | H4 | 119.6° | 119.7° |
| C6 | C7 | H5 | 119.8° | 119.7° |
| C1 | S2 | O4 | 112.8° | 110.6° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H2 | 109.5° | 109.4° |
| S2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.4° | 109.4° |
| H11 | C32 | H12 | 109.4° | 109.4° |
| H16 | C28 | H17 | 109.5° | 109.6° |
| H18 | C29 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C21 | F24 | F23 | 116.7° | 120.0° |
| F22 | C21 | F24 | C20 | 119.3° | 120.0° |
| F22 | C21 | F23 | C20 | 120.6° | 120.0° |
| F22 | C21 | C20 | C19 | 6.3° | 114.3° |
| F22 | C21 | C20 | C15 | 172.2° | 65.7° |
| F24 | C21 | F23 | C20 | 124.7° | 120.0° |
| F24 | C21 | C20 | C19 | 111.2° | 125.7° |
| F24 | C21 | C20 | C15 | 70.2° | 54.3° |
| F23 | C21 | C20 | C19 | 127.0° | 5.7° |
| F23 | C21 | C20 | C15 | 51.6° | 174.3° |
| C21 | C20 | C19 | N18 | 179.2° | 179.4° |
| C21 | C20 | C19 | C15 | 178.6° | 180.0° |
| C21 | C20 | C15 | N16 | 177.6° | 180.0° |
| C21 | C20 | C15 | C10 | 0.3° | 0.3° |
| C21 | C20 | C19 | H8 | 0.8° | 0.3° |
| N18 | C19 | C20 | H8 | 180.0° | 179.1° |
| N18 | C19 | C20 | C15 | 2.2° | 0.5° |
| C19 | N18 | C17 | N25 | 177.7° | 179.5° |
| C19 | N18 | C17 | N16 | 0.2° | 0.6° |
| C20 | C19 | N18 | C17 | 2.8° | 0.9° |
| C19 | C20 | C15 | N16 | 0.9° | 0.1° |
| C19 | C20 | C15 | C10 | 178.9° | 179.7° |
| N18 | C17 | N25 | N16 | 177.9° | 179.9° |
| N18 | C17 | N16 | C15 | 3.1° | 0.0° |
| N18 | C17 | N25 | C26 | 179.8° | 0.1° |
| C17 | N18 | C19 | H8 | 177.3° | 180.0° |
| N18 | C17 | N25 | H14 | 58.1° | 180.0° |
| C20 | C15 | N16 | C17 | 3.5° | 0.3° |
| C20 | C15 | N16 | C10 | 178.1° | 179.7° |
| C20 | C15 | C10 | C11 | 35.8° | 58.0° |
| C20 | C15 | C10 | C9 | 143.9° | 122.1° |
| C15 | C20 | C19 | H8 | 177.8° | 179.7° |
| N25 | C17 | N16 | C15 | 179.0° | 179.9° |
| C17 | N25 | C26 | H14 | 121.7° | 179.9° |
| C17 | N25 | C26 | C32 | 78.9° | 84.9° |
| C17 | N25 | C26 | C28 | 163.3° | 155.2° |
| C17 | N25 | C26 | H15 | 43.3° | 35.1° |
| C17 | N16 | C15 | C10 | 178.3° | 180.0° |
| N16 | C17 | N25 | C26 | 1.9° | 180.0° |
| N16 | C17 | N25 | H14 | 119.7° | 0.1° |
| N16 | C15 | C10 | C11 | 146.3° | 122.3° |
| N16 | C15 | C10 | C9 | 34.1° | 57.6° |
| C15 | C10 | C11 | C9 | 179.7° | 179.9° |
| C15 | C10 | C11 | N12 | 178.9° | 179.5° |
| C15 | C10 | C9 | C14 | 179.1° | 180.0° |
| C15 | C10 | C9 | C8 | 0.8° | 0.4° |
| C15 | C10 | C11 | H7 | 1.1° | 0.0° |
| N25 | C26 | C32 | C28 | 115.6° | 120.0° |
| N25 | C26 | C32 | H15 | 123.0° | 120.0° |
| N25 | C26 | C28 | H15 | 120.7° | 120.1° |
| N25 | C26 | C32 | N31 | 167.1° | 179.2° |
| N25 | C26 | C28 | C29 | 177.7° | 177.6° |
| N25 | C26 | C32 | H11 | 46.7° | 59.1° |
| N25 | C26 | C32 | H12 | 72.6° | 60.8° |
| N25 | C26 | C28 | H16 | 62.3° | 62.4° |
| N25 | C26 | C28 | H17 | 57.8° | 57.8° |
| C10 | C11 | N12 | H7 | 180.0° | 179.6° |
| C10 | C11 | N12 | C14 | 0.7° | 0.8° |
| C11 | C10 | C9 | C14 | 0.7° | 0.1° |
| C11 | C10 | C9 | C8 | 179.4° | 179.5° |
| C10 | C11 | N12 | H13 | 179.3° | 180.0° |
| N12 | C11 | C10 | C9 | 0.9° | 0.5° |
| C11 | N12 | C14 | H13 | 180.0° | 179.2° |
| C11 | N12 | C14 | C9 | 0.3° | 0.8° |
| C11 | N12 | C14 | C5 | 179.9° | 179.8° |
| C10 | C9 | C14 | N12 | 0.3° | 0.4° |
| C10 | C9 | C14 | C8 | 179.9° | 179.6° |
| C10 | C9 | C14 | C5 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 179.7° |
| C10 | C9 | C8 | H6 | 0.1° | 0.3° |
| C9 | C10 | C11 | H7 | 179.1° | 179.9° |
| N12 | C14 | C9 | C5 | 179.9° | 179.5° |
| N12 | C14 | C9 | C8 | 179.8° | 180.0° |
| N12 | C14 | C5 | S2 | 1.8° | 0.4° |
| N12 | C14 | C5 | C6 | 179.4° | 179.8° |
| C14 | N12 | C11 | H7 | 179.3° | 179.6° |
| C32 | C26 | C28 | H15 | 121.3° | 119.9° |
| C26 | C32 | N31 | H11 | 120.3° | 120.0° |
| C26 | C32 | N31 | H12 | 120.3° | 120.0° |
| C32 | C26 | C28 | C29 | 59.7° | 57.6° |
| C26 | C32 | N31 | C30 | 50.5° | 61.7° |
| C26 | C32 | H11 | H12 | 119.1° | 120.0° |
| C32 | C26 | N25 | H14 | 159.4° | 95.0° |
| C32 | C26 | C28 | H16 | 179.7° | 177.6° |
| C32 | C26 | C28 | H17 | 60.2° | 62.2° |
| C26 | C32 | N31 | H20 | 171.4° | 174.2° |
| C28 | C26 | C32 | N31 | 51.5° | 59.2° |
| C26 | C28 | C29 | H16 | 119.9° | 120.0° |
| C26 | C28 | C29 | H17 | 119.9° | 119.8° |
| C26 | C28 | C29 | C30 | 64.2° | 57.6° |
| C28 | C26 | C32 | H11 | 68.8° | 60.9° |
| C28 | C26 | C32 | H12 | 171.8° | 179.1° |
| C28 | C26 | N25 | H14 | 41.6° | 24.9° |
| C26 | C28 | H16 | H17 | 120.2° | 120.1° |
| C26 | C28 | C29 | H18 | 55.5° | 177.6° |
| C26 | C28 | C29 | H19 | 176.0° | 62.4° |
| C32 | N31 | C30 | H20 | 120.8° | 124.1° |
| C32 | N31 | C30 | C29 | 54.8° | 61.7° |
| C32 | N31 | C30 | H9 | 65.3° | 178.2° |
| C32 | N31 | C30 | H10 | 174.8° | 58.3° |
| N31 | C32 | H11 | H12 | 119.1° | 119.9° |
| N31 | C32 | C26 | H15 | 70.0° | 60.8° |
| C28 | C29 | C30 | N31 | 60.5° | 59.2° |
| C28 | C29 | C30 | H18 | 119.8° | 120.0° |
| C28 | C29 | C30 | H19 | 119.8° | 120.0° |
| C28 | C29 | C30 | H9 | 59.6° | 179.2° |
| C28 | C29 | C30 | H10 | 179.4° | 60.9° |
| C29 | C28 | C26 | H15 | 61.6° | 62.3° |
| C29 | C28 | H16 | H17 | 120.2° | 120.2° |
| C28 | C29 | H18 | H19 | 120.6° | 120.1° |
| C14 | C9 | C8 | C7 | 0.0° | 0.2° |
| C9 | C14 | C5 | S2 | 178.1° | 179.8° |
| C9 | C14 | C5 | C6 | 0.4° | 0.4° |
| C14 | C9 | C8 | H6 | 180.0° | 179.8° |
| C9 | C14 | N12 | H13 | 179.7° | 180.0° |
| C8 | C9 | C14 | C5 | 0.3° | 0.4° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.0° | 0.1° |
| C9 | C8 | C7 | H5 | 179.0° | 180.0° |
| C14 | C5 | S2 | O3 | 39.5° | 179.2° |
| C14 | C5 | S2 | C6 | 177.6° | 179.8° |
| C14 | C5 | C6 | C7 | 1.4° | 0.1° |
| C14 | C5 | S2 | C1 | 77.1° | 64.7° |
| C14 | C5 | S2 | O4 | 164.3° | 51.4° |
| C14 | C5 | C6 | H4 | 178.6° | 179.7° |
| C5 | C14 | N12 | H13 | 0.1° | 0.6° |
| C8 | C7 | C6 | C5 | 1.7° | 0.1° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 178.3° | 180.0° |
| N31 | C30 | C29 | H9 | 120.1° | 120.0° |
| N31 | C30 | C29 | H10 | 120.1° | 120.0° |
| N31 | C30 | H9 | H10 | 119.8° | 120.0° |
| C30 | N31 | C32 | H11 | 69.8° | 58.3° |
| C30 | N31 | C32 | H12 | 170.8° | 178.2° |
| N31 | C30 | C29 | H18 | 59.2° | 179.1° |
| N31 | C30 | C29 | H19 | 179.7° | 60.8° |
| C29 | C30 | H9 | H10 | 119.8° | 120.0° |
| C30 | C29 | C28 | H16 | 175.8° | 177.6° |
| C30 | C29 | C28 | H17 | 55.7° | 62.2° |
| C30 | C29 | H18 | H19 | 120.6° | 120.1° |
| C29 | C30 | N31 | H20 | 175.6° | 174.2° |
| O3 | S2 | C5 | C1 | 116.6° | 116.1° |
| O3 | S2 | C5 | O4 | 124.8° | 127.8° |
| O3 | S2 | C5 | C6 | 138.1° | 1.1° |
| O3 | S2 | C1 | O4 | 136.2° | 136.7° |
| O3 | S2 | C1 | H1 | 180.0° | 171.6° |
| O3 | S2 | C1 | H2 | 60.0° | 68.4° |
| O3 | S2 | C1 | H3 | 60.0° | 51.6° |
| S2 | C5 | C6 | C7 | 179.0° | 179.9° |
| C5 | S2 | C1 | O4 | 113.8° | 111.6° |
| C5 | S2 | C1 | H1 | 70.1° | 60.0° |
| C5 | S2 | C1 | H2 | 49.9° | 180.0° |
| C5 | S2 | C1 | H3 | 169.9° | 60.0° |
| S2 | C5 | C6 | H4 | 1.0° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C6 | C5 | S2 | C1 | 105.2° | 115.0° |
| C6 | C5 | S2 | O4 | 13.4° | 128.9° |
| C5 | C6 | C7 | H5 | 178.3° | 179.9° |
| C6 | C7 | C8 | H6 | 179.0° | 180.0° |
| S2 | C1 | H1 | H2 | 120.0° | 120.0° |
| S2 | C1 | H1 | H3 | 120.0° | 120.0° |
| S2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O4 | S2 | C1 | H1 | 43.8° | 51.7° |
| O4 | S2 | C1 | H2 | 163.8° | 68.4° |
| O4 | S2 | C1 | H3 | 76.2° | 171.6° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C6 | C7 | H5 | 1.7° | 0.0° |
| H5 | C7 | C8 | H6 | 1.0° | 0.0° |
| H7 | C11 | N12 | H13 | 0.7° | 0.4° |
| H9 | C30 | C29 | H18 | 179.3° | 60.8° |
| H9 | C30 | C29 | H19 | 60.2° | 59.3° |
| H9 | C30 | N31 | H20 | 55.5° | 54.1° |
| H10 | C30 | C29 | H18 | 60.8° | 59.1° |
| H10 | C30 | C29 | H19 | 59.6° | 179.2° |
| H10 | C30 | N31 | H20 | 64.3° | 65.8° |
| H11 | C32 | C26 | H15 | 169.7° | 179.2° |
| H11 | C32 | N31 | H20 | 51.0° | 65.8° |
| H12 | C32 | C26 | H15 | 50.3° | 59.2° |
| H12 | C32 | N31 | H20 | 68.3° | 54.1° |
| H14 | N25 | C26 | H15 | 78.4° | 145.0° |
| H15 | C26 | C28 | H16 | 58.3° | 57.6° |
| H15 | C26 | C28 | H17 | 178.5° | 177.8° |
| H16 | C28 | C29 | H18 | 64.4° | 62.5° |
| H16 | C28 | C29 | H19 | 56.0° | 57.6° |
| H17 | C28 | C29 | H18 | 175.4° | 57.7° |
| H17 | C28 | C29 | H19 | 64.1° | 177.8° |
