CXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | CL | sing | 1.74Å | 1.77Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.53Å | 1.59Å | |
| C2 | N2 | sing | 1.46Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | C21 | sing | 1.35Å | 1.18Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N7 | C3 | sing | 1.49Å | 1.48Å | |
| S4 | C3 | sing | 1.84Å | 1.80Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | S4 | sing | 1.84Å | 1.82Å | |
| C52 | C5 | sing | 1.53Å | 1.55Å | |
| C51 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.54Å | 1.55Å | |
| C8 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N7 | sing | 1.47Å | 1.45Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| O82 | C8 | doub | 1.21Å | 1.24Å | |
| O81 | C8 | sing | 1.34Å | 1.24Å | |
| C21 | C22 | sing | 1.47Å | 1.50Å | |
| C21 | O21 | doub | 1.22Å | 1.25Å | |
| C26 | C22 | sing | 1.48Å | 1.50Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.36Å | Aromatic |
| C23 | O24 | sing | 1.34Å | 1.31Å | Aromatic |
| C23 | C27 | sing | 1.51Å | 1.52Å | |
| N25 | O24 | sing | 1.21Å | 1.40Å | Aromatic |
| C26 | N25 | doub | 1.31Å | 1.32Å | Aromatic |
| C28 | C26 | sing | 1.48Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C33 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.39Å | 1.44Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | doub | 1.38Å | 1.44Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.09Å | 1.10Å | |
| C51 | H51A | sing | 1.09Å | 1.10Å | |
| C51 | H51B | sing | 1.09Å | 1.10Å | |
| C52 | H52 | sing | 1.09Å | 1.10Å | |
| C52 | H52A | sing | 1.09Å | 1.10Å | |
| C52 | H52B | sing | 1.09Å | 1.10Å | |
| O81 | HO81 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C29 | C28 | 120.5° | 120.1° |
| CL | C29 | C30 | 118.2° | 120.0° |
| O1 | C1 | C2 | 121.3° | 120.0° |
| O1 | C1 | H1 | 119.3° | 120.0° |
| C2 | C1 | H1 | 119.3° | 120.0° |
| C1 | C2 | C3 | 106.8° | 109.5° |
| C1 | C2 | N2 | 112.3° | 109.5° |
| C1 | C2 | H2 | 111.8° | 109.5° |
| C3 | C2 | N2 | 115.6° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.4° |
| C2 | C3 | N7 | 115.4° | 111.1° |
| C2 | C3 | S4 | 115.3° | 111.1° |
| C2 | C3 | H3 | 99.5° | 111.0° |
| N2 | C2 | H2 | 102.2° | 109.5° |
| C2 | N2 | C21 | 125.0° | 120.0° |
| C2 | N2 | HN2 | 117.5° | 120.0° |
| C21 | N2 | HN2 | 117.5° | 120.0° |
| N2 | C21 | C22 | 119.5° | 120.0° |
| N2 | C21 | O21 | 121.9° | 120.0° |
| N7 | C3 | S4 | 105.3° | 101.0° |
| N7 | C3 | H3 | 110.7° | 111.2° |
| C3 | N7 | C6 | 111.5° | 110.9° |
| C3 | N7 | HN7 | 108.8° | 111.0° |
| S4 | C3 | H3 | 110.7° | 111.1° |
| C3 | S4 | C5 | 95.1° | 94.8° |
| S4 | C5 | C52 | 109.1° | 110.6° |
| S4 | C5 | C51 | 107.6° | 110.6° |
| S4 | C5 | C6 | 102.3° | 103.5° |
| C52 | C5 | C51 | 108.3° | 110.7° |
| C52 | C5 | C6 | 114.9° | 110.6° |
| C5 | C52 | H52 | 109.5° | 109.5° |
| C5 | C52 | H52A | 109.4° | 109.5° |
| C5 | C52 | H52B | 109.4° | 109.5° |
| C51 | C5 | C6 | 114.1° | 110.6° |
| C5 | C51 | H51 | 109.5° | 109.4° |
| C5 | C51 | H51A | 109.5° | 109.4° |
| C5 | C51 | H51B | 109.4° | 109.5° |
| C5 | C6 | C8 | 116.4° | 108.8° |
| C5 | C6 | N7 | 105.6° | 112.9° |
| C5 | C6 | H6 | 108.0° | 108.8° |
| C8 | C6 | N7 | 110.9° | 108.8° |
| C8 | C6 | H6 | 102.5° | 108.7° |
| C6 | C8 | O82 | 119.7° | 120.0° |
| C6 | C8 | O81 | 118.9° | 120.0° |
| N7 | C6 | H6 | 113.8° | 108.8° |
| C6 | N7 | HN7 | 108.8° | 111.0° |
| O82 | C8 | O81 | 121.4° | 120.0° |
| C8 | O81 | HO81 | 109.5° | 117.0° |
| C22 | C21 | O21 | 118.6° | 120.0° |
| C21 | C22 | C26 | 128.7° | 128.6° |
| C21 | C22 | C23 | 134.1° | 128.6° |
| C26 | C22 | C23 | 97.2° | 102.8° |
| C22 | C26 | N25 | 111.6° | 105.1° |
| C22 | C26 | C28 | 136.8° | 127.4° |
| C22 | C23 | O24 | 118.6° | 106.6° |
| C22 | C23 | C27 | 121.2° | 126.7° |
| O24 | C23 | C27 | 120.2° | 126.7° |
| C23 | O24 | N25 | 105.0° | 113.4° |
| C23 | C27 | H27 | 109.5° | 109.5° |
| C23 | C27 | H27A | 109.5° | 109.5° |
| C23 | C27 | H27B | 109.5° | 109.5° |
| O24 | N25 | C26 | 107.7° | 112.1° |
| N25 | C26 | C28 | 111.6° | 127.4° |
| C26 | C28 | C33 | 119.2° | 120.2° |
| C26 | C28 | C29 | 121.1° | 120.1° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.4° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| C33 | C28 | C29 | 119.7° | 119.7° |
| C28 | C33 | C32 | 119.2° | 119.9° |
| C28 | C33 | H33 | 120.4° | 120.0° |
| C28 | C29 | C30 | 121.3° | 119.9° |
| C29 | C30 | C31 | 119.3° | 120.1° |
| C29 | C30 | H30 | 120.4° | 120.0° |
| C31 | C30 | H30 | 120.4° | 119.9° |
| C30 | C31 | C32 | 120.0° | 120.3° |
| C30 | C31 | H31 | 120.0° | 119.9° |
| C32 | C31 | H31 | 120.0° | 119.8° |
| C31 | C32 | C33 | 120.5° | 120.1° |
| C31 | C32 | H32 | 119.8° | 119.9° |
| C33 | C32 | H32 | 119.8° | 119.9° |
| C32 | C33 | H33 | 120.4° | 120.1° |
| H51 | C51 | H51A | 109.4° | 109.5° |
| H51 | C51 | H51B | 109.5° | 109.5° |
| H51A | C51 | H51B | 109.5° | 109.5° |
| H52 | C52 | H52A | 109.5° | 109.5° |
| H52 | C52 | H52B | 109.5° | 109.5° |
| H52A | C52 | H52B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C29 | C28 | C26 | 0.2° | 0.0° |
| CL | C29 | C28 | C33 | 179.8° | 179.8° |
| CL | C29 | C28 | C30 | 180.0° | 180.0° |
| CL | C29 | C30 | C31 | 179.8° | 179.9° |
| CL | C29 | C30 | H30 | 0.2° | 0.0° |
| O1 | C1 | C2 | H1 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 94.8° | 119.7° |
| O1 | C1 | C2 | N2 | 32.8° | 0.3° |
| O1 | C1 | C2 | H2 | 147.0° | 120.3° |
| C1 | C2 | C3 | N2 | 125.6° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | N2 | H2 | 119.9° | 120.0° |
| C1 | C2 | N2 | C21 | 76.3° | 85.0° |
| C1 | C2 | N2 | HN2 | 103.7° | 95.1° |
| C1 | C2 | C3 | N7 | 1.0° | 56.4° |
| C1 | C2 | C3 | S4 | 124.2° | 55.1° |
| C1 | C2 | C3 | H3 | 117.4° | 179.3° |
| H1 | C1 | C2 | C3 | 85.2° | 60.0° |
| H1 | C1 | C2 | N2 | 147.2° | 180.0° |
| H1 | C1 | C2 | H2 | 33.0° | 60.0° |
| C3 | C2 | N2 | H2 | 117.3° | 120.0° |
| C3 | C2 | N2 | C21 | 161.0° | 154.9° |
| C3 | C2 | N2 | HN2 | 19.1° | 25.0° |
| C2 | C3 | N7 | S4 | 128.4° | 117.9° |
| C2 | C3 | N7 | H3 | 111.9° | 124.2° |
| C2 | C3 | S4 | H3 | 111.9° | 124.1° |
| C2 | C3 | S4 | C5 | 126.8° | 152.5° |
| C2 | C3 | N7 | C6 | 99.4° | 160.3° |
| C2 | C3 | N7 | HN7 | 20.7° | 36.5° |
| C2 | N2 | C21 | HN2 | 180.0° | 179.9° |
| N2 | C2 | C3 | N7 | 124.6° | 176.5° |
| N2 | C2 | C3 | S4 | 1.4° | 64.9° |
| N2 | C2 | C3 | H3 | 117.0° | 59.2° |
| C2 | N2 | C21 | C22 | 164.7° | 180.0° |
| C2 | N2 | C21 | O21 | 15.1° | 0.1° |
| H2 | C2 | N2 | C21 | 43.7° | 35.0° |
| H2 | C2 | N2 | HN2 | 136.4° | 144.9° |
| H2 | C2 | C3 | N7 | 121.5° | 63.5° |
| H2 | C2 | C3 | S4 | 115.3° | 175.1° |
| H2 | C2 | C3 | H3 | 3.1° | 60.8° |
| N2 | C21 | C22 | O21 | 179.8° | 179.9° |
| N2 | C21 | C22 | C26 | 20.1° | 89.8° |
| N2 | C21 | C22 | C23 | 159.9° | 89.9° |
| HN2 | N2 | C21 | C22 | 15.3° | 0.1° |
| HN2 | N2 | C21 | O21 | 164.9° | 180.0° |
| N7 | C3 | S4 | H3 | 119.6° | 118.0° |
| N7 | C3 | S4 | C5 | 1.7° | 34.6° |
| C3 | N7 | C6 | C5 | 47.8° | 31.8° |
| C3 | N7 | C6 | C8 | 174.7° | 89.1° |
| C3 | N7 | C6 | HN7 | 120.0° | 123.8° |
| C3 | N7 | C6 | H6 | 70.5° | 152.7° |
| C3 | S4 | C5 | C52 | 99.3° | 100.2° |
| C3 | S4 | C5 | C51 | 143.5° | 136.9° |
| C3 | S4 | C5 | C6 | 22.9° | 18.3° |
| S4 | C3 | N7 | C6 | 29.0° | 42.4° |
| S4 | C3 | N7 | HN7 | 149.0° | 81.4° |
| H3 | C3 | S4 | C5 | 121.3° | 83.4° |
| H3 | C3 | N7 | C6 | 148.7° | 75.5° |
| H3 | C3 | N7 | HN7 | 91.3° | 160.6° |
| S4 | C5 | C52 | C51 | 116.9° | 122.9° |
| S4 | C5 | C52 | C6 | 114.2° | 114.1° |
| S4 | C5 | C51 | C6 | 112.8° | 114.2° |
| S4 | C5 | C6 | C8 | 165.6° | 117.0° |
| S4 | C5 | C6 | N7 | 42.2° | 3.9° |
| S4 | C5 | C6 | H6 | 79.9° | 124.7° |
| S4 | C5 | C51 | H51 | 180.0° | 58.6° |
| S4 | C5 | C51 | H51A | 60.0° | 178.6° |
| S4 | C5 | C51 | H51B | 60.0° | 61.4° |
| S4 | C5 | C52 | H52 | 180.0° | 61.4° |
| S4 | C5 | C52 | H52A | 60.0° | 178.6° |
| S4 | C5 | C52 | H52B | 60.0° | 58.6° |
| C52 | C5 | C51 | C6 | 129.4° | 122.9° |
| C52 | C5 | C6 | C8 | 47.5° | 1.5° |
| C52 | C5 | C6 | N7 | 75.9° | 122.4° |
| C52 | C5 | C6 | H6 | 162.0° | 116.8° |
| C52 | C5 | C51 | H51 | 62.2° | 178.5° |
| C52 | C5 | C51 | H51A | 57.8° | 58.5° |
| C52 | C5 | C51 | H51B | 177.8° | 61.5° |
| C5 | C52 | H52 | H52A | 120.0° | 120.0° |
| C5 | C52 | H52 | H52B | 120.0° | 120.0° |
| C5 | C52 | H52A | H52B | 120.0° | 120.0° |
| C51 | C5 | C6 | C8 | 78.4° | 124.5° |
| C51 | C5 | C6 | N7 | 158.2° | 114.7° |
| C51 | C5 | C6 | H6 | 36.0° | 6.2° |
| C5 | C51 | H51 | H51A | 120.0° | 120.0° |
| C5 | C51 | H51 | H51B | 120.0° | 120.0° |
| C5 | C51 | H51A | H51B | 120.0° | 120.0° |
| C51 | C5 | C52 | H52 | 63.1° | 61.5° |
| C51 | C5 | C52 | H52A | 176.9° | 58.5° |
| C51 | C5 | C52 | H52B | 56.9° | 178.5° |
| C5 | C6 | C8 | N7 | 120.6° | 123.3° |
| C5 | C6 | C8 | H6 | 117.6° | 118.4° |
| C5 | C6 | N7 | H6 | 118.3° | 120.9° |
| C5 | C6 | N7 | HN7 | 167.8° | 92.0° |
| C5 | C6 | C8 | O82 | 80.9° | 100.0° |
| C5 | C6 | C8 | O81 | 99.8° | 80.1° |
| C6 | C5 | C51 | H51 | 67.2° | 55.6° |
| C6 | C5 | C51 | H51A | 172.8° | 64.5° |
| C6 | C5 | C51 | H51B | 52.8° | 175.6° |
| C6 | C5 | C52 | H52 | 65.8° | 175.5° |
| C6 | C5 | C52 | H52A | 54.2° | 64.5° |
| C6 | C5 | C52 | H52B | 174.2° | 55.5° |
| C8 | C6 | N7 | H6 | 114.9° | 118.2° |
| C8 | C6 | N7 | HN7 | 65.3° | 147.1° |
| C6 | C8 | O82 | O81 | 179.3° | 179.9° |
| C6 | C8 | O81 | HO81 | 179.3° | 180.0° |
| N7 | C6 | C8 | O82 | 158.5° | 23.3° |
| N7 | C6 | C8 | O81 | 20.8° | 156.6° |
| H6 | C6 | N7 | HN7 | 49.5° | 28.9° |
| H6 | C6 | C8 | O82 | 36.7° | 141.6° |
| H6 | C6 | C8 | O81 | 142.5° | 38.4° |
| O82 | C8 | O81 | HO81 | 0.0° | 0.1° |
| C21 | C22 | C26 | C23 | 180.0° | 179.8° |
| C21 | C22 | C23 | O24 | 179.9° | 180.0° |
| C21 | C22 | C23 | C27 | 0.4° | 0.1° |
| C21 | C22 | C26 | N25 | 179.7° | 179.9° |
| C21 | C22 | C26 | C28 | 0.4° | 0.0° |
| O21 | C21 | C22 | C26 | 160.1° | 90.3° |
| O21 | C21 | C22 | C23 | 19.9° | 90.0° |
| C26 | C22 | C23 | O24 | 0.1° | 0.2° |
| C26 | C22 | C23 | C27 | 179.6° | 179.9° |
| C22 | C26 | N25 | O24 | 0.6° | 0.4° |
| C22 | C26 | N25 | C28 | 179.5° | 179.9° |
| C22 | C26 | C28 | C33 | 122.7° | 0.2° |
| C22 | C26 | C28 | C29 | 57.4° | 180.0° |
| C22 | C23 | O24 | C27 | 179.5° | 180.0° |
| C22 | C23 | O24 | N25 | 0.4° | 0.0° |
| C23 | C22 | C26 | N25 | 0.4° | 0.3° |
| C23 | C22 | C26 | C28 | 179.6° | 179.7° |
| C22 | C23 | C27 | H27 | 179.5° | 90.0° |
| C22 | C23 | C27 | H27A | 60.5° | 150.0° |
| C22 | C23 | C27 | H27B | 59.5° | 29.9° |
| C23 | O24 | N25 | C26 | 0.6° | 0.3° |
| O24 | C23 | C27 | H27 | 0.0° | 90.0° |
| O24 | C23 | C27 | H27A | 120.0° | 29.9° |
| O24 | C23 | C27 | H27B | 120.0° | 150.0° |
| C27 | C23 | O24 | N25 | 180.0° | 179.9° |
| C23 | C27 | H27 | H27A | 120.0° | 120.0° |
| C23 | C27 | H27 | H27B | 120.0° | 120.0° |
| C23 | C27 | H27A | H27B | 120.0° | 120.1° |
| O24 | N25 | C26 | C28 | 179.9° | 179.7° |
| N25 | C26 | C28 | C33 | 58.1° | 179.9° |
| N25 | C26 | C28 | C29 | 121.9° | 0.1° |
| C26 | C28 | C33 | C29 | 180.0° | 179.7° |
| C26 | C28 | C29 | C30 | 179.8° | 180.0° |
| C26 | C28 | C33 | C32 | 179.8° | 179.7° |
| C26 | C28 | C33 | H33 | 0.2° | 0.2° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| C33 | C28 | C29 | C30 | 0.2° | 0.3° |
| C28 | C33 | C32 | C31 | 0.2° | 0.6° |
| C28 | C33 | C32 | H33 | 180.0° | 179.4° |
| C28 | C33 | C32 | H32 | 179.8° | 179.7° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C28 | C29 | C30 | H30 | 179.8° | 180.0° |
| C29 | C28 | C33 | C32 | 0.1° | 0.6° |
| C29 | C28 | C33 | H33 | 179.9° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.6° | 0.0° |
| C29 | C30 | C31 | H31 | 179.4° | 179.9° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.6° | 0.3° |
| C30 | C31 | C32 | H32 | 179.4° | 180.0° |
| H30 | C30 | C31 | C32 | 179.4° | 180.0° |
| H30 | C30 | C31 | H31 | 0.6° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.8° |
| C31 | C32 | C33 | H33 | 179.8° | 180.0° |
| H31 | C31 | C32 | C33 | 179.4° | 179.8° |
| H31 | C31 | C32 | H32 | 0.6° | 0.0° |
| H32 | C32 | C33 | H33 | 0.2° | 0.2° |
| H51 | C51 | H51A | H51B | 120.0° | 120.0° |
| H52 | C52 | H52A | H52B | 120.0° | 120.0° |
