AO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | S4 | sing | 1.81Å | 1.77Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| C2 | H23 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| S4 | C5 | sing | 1.81Å | 1.79Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| C7 | C9 | sing | 1.53Å | 1.58Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| N8 | HN81 | sing | 1.01Å | 1.02Å | |
| N8 | HN82 | sing | 1.01Å | 1.02Å | |
| C9 | O10 | sing | 1.43Å | 1.42Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C11 | N13 | sing | 1.35Å | 1.48Å | |
| N13 | N14 | sing | 1.40Å | 1.46Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| N14 | C15 | sing | 1.35Å | 1.37Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C15 | O16 | doub | 1.22Å | 1.25Å | |
| C15 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | sing | 1.40Å | 1.50Å | Aromatic |
| C17 | C22 | doub | 1.40Å | 1.50Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.49Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.49Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.45Å | Aromatic |
| C21 | CL23 | sing | 1.74Å | 1.71Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 110.0° | 109.5° |
| C2 | C1 | S4 | 112.0° | 109.5° |
| C2 | C1 | H1 | 107.4° | 109.5° |
| C1 | C2 | H21 | 112.0° | 109.4° |
| C1 | C2 | H22A | 110.0° | 109.5° |
| C1 | C2 | H23 | 112.0° | 109.5° |
| C3 | C1 | S4 | 109.5° | 109.4° |
| C3 | C1 | H1 | 110.0° | 109.5° |
| C1 | C3 | H31 | 112.0° | 109.5° |
| C1 | C3 | H32 | 110.0° | 109.5° |
| C1 | C3 | H33 | 112.0° | 109.4° |
| S4 | C1 | H1 | 107.9° | 109.5° |
| C1 | S4 | C5 | 102.6° | 100.0° |
| H21 | C2 | H22A | 112.0° | 109.5° |
| H21 | C2 | H23 | 98.4° | 109.5° |
| H22A | C2 | H23 | 112.0° | 109.5° |
| H31 | C3 | H32 | 112.0° | 109.5° |
| H31 | C3 | H33 | 98.4° | 109.5° |
| H32 | C3 | H33 | 112.0° | 109.5° |
| S4 | C5 | C6 | 112.8° | 109.5° |
| S4 | C5 | H51 | 111.0° | 109.5° |
| S4 | C5 | H52 | 111.0° | 109.5° |
| C6 | C5 | H51 | 111.0° | 109.5° |
| C6 | C5 | H52 | 111.0° | 109.4° |
| C5 | C6 | C7 | 110.2° | 109.5° |
| C5 | C6 | H61 | 111.9° | 109.4° |
| C5 | C6 | H62 | 111.9° | 109.4° |
| H51 | C5 | H52 | 99.4° | 109.5° |
| C7 | C6 | H61 | 112.0° | 109.5° |
| C7 | C6 | H62 | 112.0° | 109.5° |
| C6 | C7 | N8 | 98.2° | 109.5° |
| C6 | C7 | C9 | 111.8° | 109.4° |
| C6 | C7 | H7 | 116.3° | 109.5° |
| H61 | C6 | H62 | 98.4° | 109.5° |
| N8 | C7 | C9 | 112.6° | 109.5° |
| N8 | C7 | H7 | 115.6° | 109.5° |
| C7 | N8 | HN81 | 116.6° | 106.7° |
| C7 | N8 | HN82 | 98.2° | 106.7° |
| C9 | C7 | H7 | 102.9° | 109.5° |
| C7 | C9 | O10 | 111.4° | 109.4° |
| C7 | C9 | C11 | 110.1° | 109.5° |
| C7 | C9 | H9 | 107.4° | 109.5° |
| HN81 | N8 | HN82 | 116.6° | 106.7° |
| O10 | C9 | C11 | 108.3° | 109.5° |
| O10 | C9 | H9 | 109.1° | 109.4° |
| C9 | O10 | H10 | 111.4° | 106.8° |
| C11 | C9 | H9 | 110.5° | 109.5° |
| C9 | C11 | O12 | 123.3° | 120.0° |
| C9 | C11 | N13 | 112.3° | 120.0° |
| O12 | C11 | N13 | 124.4° | 120.0° |
| C11 | N13 | N14 | 121.8° | 120.0° |
| C11 | N13 | H13 | 119.8° | 119.9° |
| N14 | N13 | H13 | 118.5° | 120.0° |
| N13 | N14 | C15 | 122.2° | 120.0° |
| N13 | N14 | H14 | 122.2° | 120.0° |
| C15 | N14 | H14 | 115.6° | 120.0° |
| N14 | C15 | O16 | 118.6° | 120.0° |
| N14 | C15 | C17 | 120.4° | 120.0° |
| O16 | C15 | C17 | 121.0° | 120.0° |
| C15 | C17 | C18 | 125.9° | 120.2° |
| C15 | C17 | C22 | 115.3° | 120.1° |
| C18 | C17 | C22 | 118.8° | 119.7° |
| C17 | C18 | C19 | 119.3° | 119.9° |
| C17 | C18 | H18 | 120.6° | 120.1° |
| C17 | C22 | C21 | 120.8° | 119.8° |
| C17 | C22 | H22 | 121.2° | 120.1° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.1° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.6° | 119.9° |
| C19 | C20 | C21 | 118.8° | 120.3° |
| C19 | C20 | H20 | 121.2° | 119.9° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | C22 | 121.6° | 120.2° |
| C20 | C21 | CL23 | 121.4° | 119.9° |
| C22 | C21 | CL23 | 117.0° | 119.9° |
| C21 | C22 | H22 | 118.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | S4 | 123.5° | 120.0° |
| C2 | C1 | C3 | H1 | 118.1° | 120.0° |
| C2 | C1 | S4 | H1 | 118.0° | 120.0° |
| C1 | C2 | H21 | H22A | 124.1° | 120.0° |
| C1 | C2 | H21 | H23 | 117.9° | 120.0° |
| C1 | C2 | H22A | H23 | 125.3° | 120.0° |
| C2 | C1 | C3 | H31 | 54.7° | 60.0° |
| C2 | C1 | C3 | H32 | 180.0° | 180.0° |
| C2 | C1 | C3 | H33 | 54.8° | 60.0° |
| C2 | C1 | S4 | C5 | 121.1° | 65.0° |
| C3 | C1 | S4 | H1 | 119.8° | 120.0° |
| C3 | C1 | C2 | H21 | 54.7° | 180.0° |
| C3 | C1 | C2 | H22A | 180.0° | 60.0° |
| C3 | C1 | C2 | H23 | 54.7° | 60.0° |
| C1 | C3 | H31 | H32 | 124.1° | 120.0° |
| C1 | C3 | H31 | H33 | 118.0° | 119.9° |
| C1 | C3 | H32 | H33 | 125.3° | 119.9° |
| C3 | C1 | S4 | C5 | 116.7° | 175.0° |
| S4 | C1 | C2 | H21 | 67.2° | 60.0° |
| S4 | C1 | C2 | H22A | 58.0° | 60.0° |
| S4 | C1 | C2 | H23 | 176.7° | 180.0° |
| S4 | C1 | C3 | H31 | 178.2° | 60.0° |
| S4 | C1 | C3 | H32 | 56.6° | 60.0° |
| S4 | C1 | C3 | H33 | 68.7° | 180.0° |
| C1 | S4 | C5 | C6 | 77.0° | 180.0° |
| C1 | S4 | C5 | H51 | 157.7° | 60.0° |
| C1 | S4 | C5 | H52 | 48.2° | 60.0° |
| H1 | C1 | C2 | H21 | 174.5° | 60.0° |
| H1 | C1 | C2 | H22A | 60.3° | 180.0° |
| H1 | C1 | C2 | H23 | 65.0° | 60.0° |
| H1 | C1 | C3 | H31 | 63.4° | 180.0° |
| H1 | C1 | C3 | H32 | 61.9° | 60.0° |
| H1 | C1 | C3 | H33 | 172.9° | 60.0° |
| H1 | C1 | S4 | C5 | 3.1° | 55.0° |
| H21 | C2 | H22A | H23 | 109.5° | 120.0° |
| H31 | C3 | H32 | H33 | 109.5° | 120.0° |
| S4 | C5 | C6 | H51 | 125.2° | 120.0° |
| S4 | C5 | C6 | H52 | 125.3° | 120.0° |
| S4 | C5 | H51 | H52 | 116.9° | 120.0° |
| S4 | C5 | C6 | C7 | 170.5° | 180.0° |
| S4 | C5 | C6 | H61 | 45.2° | 60.0° |
| S4 | C5 | C6 | H62 | 64.2° | 60.0° |
| C6 | C5 | H51 | H52 | 116.8° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 119.9° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.8° | 120.0° |
| C5 | C6 | C7 | N8 | 96.0° | 65.0° |
| C5 | C6 | C7 | C9 | 145.6° | 175.0° |
| C5 | C6 | C7 | H7 | 27.9° | 55.0° |
| H51 | C5 | C6 | C7 | 64.2° | 60.0° |
| H51 | C5 | C6 | H61 | 170.5° | 180.0° |
| H51 | C5 | C6 | H62 | 61.0° | 60.0° |
| H52 | C5 | C6 | C7 | 45.2° | 60.0° |
| H52 | C5 | C6 | H61 | 80.0° | 60.0° |
| H52 | C5 | C6 | H62 | 170.5° | NaN° |
| C7 | C6 | H61 | H62 | 117.9° | 120.1° |
| C6 | C7 | N8 | C9 | 117.8° | 120.0° |
| C6 | C7 | N8 | H7 | 124.4° | 120.0° |
| C6 | C7 | C9 | H7 | 125.5° | 120.0° |
| C6 | C7 | N8 | HN81 | 54.7° | 53.8° |
| C6 | C7 | N8 | HN82 | 180.0° | 60.0° |
| C6 | C7 | C9 | O10 | 159.9° | 55.0° |
| C6 | C7 | C9 | C11 | 79.9° | 175.0° |
| C6 | C7 | C9 | H9 | 40.5° | 64.9° |
| H61 | C6 | C7 | N8 | 138.7° | 54.9° |
| H61 | C6 | C7 | C9 | 20.4° | 65.1° |
| H61 | C6 | C7 | H7 | 97.4° | 174.9° |
| H62 | C6 | C7 | N8 | 29.3° | 175.0° |
| H62 | C6 | C7 | C9 | 89.1° | 55.0° |
| H62 | C6 | C7 | H7 | 153.1° | 65.0° |
| N8 | C7 | C9 | H7 | 125.1° | 120.0° |
| C7 | N8 | HN81 | HN82 | 115.3° | 113.8° |
| N8 | C7 | C9 | O10 | 50.6° | 65.0° |
| N8 | C7 | C9 | C11 | 170.8° | 55.0° |
| N8 | C7 | C9 | H9 | 68.9° | 175.1° |
| C9 | C7 | N8 | HN81 | 63.0° | 173.8° |
| C9 | C7 | N8 | HN82 | 62.3° | 60.0° |
| C7 | C9 | O10 | C11 | 121.2° | 120.0° |
| C7 | C9 | O10 | H9 | 118.4° | 120.0° |
| C7 | C9 | C11 | H9 | 118.5° | 120.0° |
| C7 | C9 | O10 | H10 | 180.0° | 60.0° |
| C7 | C9 | C11 | O12 | 84.4° | 115.0° |
| C7 | C9 | C11 | N13 | 93.8° | 65.0° |
| H7 | C7 | N8 | HN81 | 179.2° | 66.2° |
| H7 | C7 | N8 | HN82 | 55.6° | 180.0° |
| H7 | C7 | C9 | O10 | 74.5° | 175.0° |
| H7 | C7 | C9 | C11 | 45.7° | 65.0° |
| H7 | C7 | C9 | H9 | 166.0° | 55.0° |
| O10 | C9 | C11 | H9 | 119.5° | 120.0° |
| O10 | C9 | C11 | O12 | 37.6° | 5.0° |
| O10 | C9 | C11 | N13 | 144.2° | 175.0° |
| C11 | C9 | O10 | H10 | 58.8° | 59.9° |
| C9 | C11 | O12 | N13 | 178.0° | 180.0° |
| C9 | C11 | N13 | N14 | 177.4° | 180.0° |
| C9 | C11 | N13 | H13 | 2.6° | 0.0° |
| H9 | C9 | O10 | H10 | 61.6° | 180.0° |
| H9 | C9 | C11 | O12 | 157.1° | 125.0° |
| H9 | C9 | C11 | N13 | 24.7° | 55.0° |
| O12 | C11 | N13 | N14 | 0.8° | 0.1° |
| O12 | C11 | N13 | H13 | 179.3° | 180.0° |
| C11 | N13 | N14 | H13 | 180.0° | 180.0° |
| C11 | N13 | N14 | C15 | 74.3° | 180.0° |
| C11 | N13 | N14 | H14 | 105.7° | 0.1° |
| N13 | N14 | C15 | H14 | 180.0° | 179.9° |
| N13 | N14 | C15 | O16 | 0.6° | 0.1° |
| N13 | N14 | C15 | C17 | 179.8° | 180.0° |
| H13 | N13 | N14 | C15 | 105.7° | 0.1° |
| H13 | N13 | N14 | H14 | 74.3° | 180.0° |
| N14 | C15 | O16 | C17 | 179.6° | 180.0° |
| N14 | C15 | C17 | C18 | 4.0° | 179.9° |
| N14 | C15 | C17 | C22 | 175.8° | 0.3° |
| H14 | N14 | C15 | O16 | 179.5° | 180.0° |
| H14 | N14 | C15 | C17 | 0.2° | 0.0° |
| O16 | C15 | C17 | C18 | 176.3° | 0.0° |
| O16 | C15 | C17 | C22 | 3.9° | 179.8° |
| C15 | C17 | C18 | C22 | 179.8° | 179.8° |
| C15 | C17 | C18 | C19 | 179.9° | 180.0° |
| C15 | C17 | C18 | H18 | 0.1° | 0.0° |
| C15 | C17 | C22 | C21 | 179.9° | 179.7° |
| C15 | C17 | C22 | H22 | 0.1° | 0.3° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.5° |
| C18 | C17 | C22 | H22 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.2° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C22 | C21 | C20 | 0.0° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.5° |
| C17 | C22 | C21 | CL23 | 179.8° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C19 | C20 | C21 | CL23 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| C20 | C21 | C22 | CL23 | 179.9° | 179.7° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.8° |
| H20 | C20 | C21 | CL23 | 0.1° | 0.1° |
| CL23 | C21 | C22 | H22 | 0.2° | 0.3° |
