CXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | N7 | sing | 1.37Å | 2.67Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | N2 | sing | 1.47Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | N7 | sing | 1.48Å | 1.48Å | |
| C3 | S4 | sing | 1.84Å | 1.80Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| N7 | C6 | sing | 1.49Å | 1.45Å | |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.55Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C8 | O81 | sing | 1.34Å | 1.24Å | |
| C8 | O82 | doub | 1.21Å | 1.24Å | |
| O81 | H81 | sing | 0.97Å | 0.95Å | |
| C5 | C51 | sing | 1.53Å | 1.55Å | |
| C5 | C52 | sing | 1.53Å | 1.55Å | |
| C5 | S4 | sing | 1.85Å | 1.82Å | |
| C51 | H511 | sing | 1.09Å | 1.11Å | |
| C51 | H512 | sing | 1.09Å | 1.11Å | |
| C51 | H513 | sing | 1.09Å | 1.12Å | |
| C52 | H521 | sing | 1.09Å | 1.11Å | |
| C52 | H522 | sing | 1.09Å | 1.12Å | |
| C52 | H523 | sing | 1.09Å | 1.11Å | |
| N2 | C21 | sing | 1.35Å | 1.18Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C21 | O21 | doub | 1.22Å | 1.25Å | |
| C21 | C22 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | doub | 1.37Å | 1.36Å | Aromatic |
| C22 | C26 | sing | 1.48Å | 1.50Å | Aromatic |
| N25 | O24 | sing | 1.21Å | 1.40Å | Aromatic |
| N25 | C26 | doub | 1.31Å | 1.32Å | Aromatic |
| O24 | C23 | sing | 1.33Å | 1.31Å | Aromatic |
| C23 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | C28 | sing | 1.48Å | 1.53Å | Aromatic |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | doub | 1.39Å | 1.44Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | CL | sing | 1.74Å | 1.77Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | C32 | sing | 1.38Å | 1.44Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.3° | 134.1° |
| O1 | C1 | N7 | 103.5° | 134.1° |
| C2 | C1 | N7 | 70.5° | 91.8° |
| C1 | C2 | C3 | 106.8° | 86.4° |
| C1 | C2 | N2 | 112.3° | 113.7° |
| C1 | C2 | H2 | 111.8° | 113.7° |
| C1 | N7 | C3 | 67.3° | 93.7° |
| C1 | N7 | C6 | 106.8° | 115.8° |
| C3 | C2 | N2 | 115.6° | 113.8° |
| C3 | C2 | H2 | 108.2° | 113.8° |
| C2 | C3 | N7 | 115.4° | 87.1° |
| C2 | C3 | S4 | 115.3° | 114.1° |
| C2 | C3 | H3 | 99.5° | 115.9° |
| N2 | C2 | H2 | 102.3° | 112.9° |
| C2 | N2 | C21 | 125.0° | 120.0° |
| C2 | N2 | HN2 | 130.0° | 120.0° |
| N7 | C3 | S4 | 105.3° | 104.4° |
| N7 | C3 | H3 | 110.6° | 116.7° |
| C3 | N7 | C6 | 111.5° | 114.3° |
| S4 | C3 | H3 | 110.8° | 115.0° |
| C3 | S4 | C5 | 95.1° | 97.1° |
| N7 | C6 | C8 | 110.9° | 108.3° |
| N7 | C6 | C5 | 105.6° | 112.0° |
| N7 | C6 | H6 | 113.8° | 109.4° |
| C8 | C6 | C5 | 116.4° | 109.0° |
| C8 | C6 | H6 | 102.4° | 109.0° |
| C6 | C8 | O81 | 118.9° | 120.0° |
| C6 | C8 | O82 | 119.7° | 120.0° |
| C5 | C6 | H6 | 108.1° | 109.0° |
| C6 | C5 | C51 | 114.1° | 111.6° |
| C6 | C5 | C52 | 114.9° | 111.7° |
| C6 | C5 | S4 | 102.3° | 98.5° |
| O81 | C8 | O82 | 121.4° | 120.0° |
| C8 | O81 | H81 | 118.9° | 120.0° |
| C51 | C5 | C52 | 108.3° | 111.3° |
| C51 | C5 | S4 | 107.6° | 111.6° |
| C5 | C51 | H511 | 114.2° | 109.5° |
| C5 | C51 | H512 | 110.5° | 109.5° |
| C5 | C51 | H513 | 110.5° | 109.5° |
| C52 | C5 | S4 | 109.1° | 111.6° |
| C5 | C52 | H521 | 115.0° | 109.5° |
| C5 | C52 | H522 | 110.2° | 109.5° |
| C5 | C52 | H523 | 110.2° | 109.4° |
| H511 | C51 | H512 | 110.5° | 109.4° |
| H511 | C51 | H513 | 110.4° | 109.5° |
| H512 | C51 | H513 | 99.8° | 109.4° |
| H521 | C52 | H522 | 110.2° | 109.4° |
| H521 | C52 | H523 | 110.3° | 109.5° |
| H522 | C52 | H523 | 99.9° | 109.5° |
| C21 | N2 | HN2 | 105.0° | 120.0° |
| N2 | C21 | O21 | 121.9° | 120.0° |
| N2 | C21 | C22 | 119.5° | 120.0° |
| O21 | C21 | C22 | 118.6° | 120.0° |
| C21 | C22 | C23 | 134.1° | 128.5° |
| C21 | C22 | C26 | 128.7° | 128.5° |
| C23 | C22 | C26 | 97.2° | 102.9° |
| C22 | C23 | O24 | 118.6° | 106.5° |
| C22 | C23 | C27 | 121.2° | 126.7° |
| C22 | C26 | N25 | 111.6° | 105.1° |
| C22 | C26 | C28 | 136.8° | 127.5° |
| O24 | N25 | C26 | 107.7° | 112.1° |
| N25 | O24 | C23 | 105.0° | 113.4° |
| N25 | C26 | C28 | 111.6° | 127.5° |
| O24 | C23 | C27 | 120.2° | 126.7° |
| C23 | C27 | H271 | 121.3° | 109.5° |
| C23 | C27 | H272 | 108.0° | 109.5° |
| C23 | C27 | H273 | 108.0° | 109.5° |
| C26 | C28 | C29 | 121.1° | 120.2° |
| C26 | C28 | C33 | 119.2° | 120.1° |
| H271 | C27 | H272 | 108.1° | 109.5° |
| H271 | C27 | H273 | 108.0° | 109.5° |
| H272 | C27 | H273 | 101.8° | 109.5° |
| C29 | C28 | C33 | 119.7° | 119.7° |
| C28 | C29 | CL | 120.5° | 120.0° |
| C28 | C29 | C30 | 121.3° | 119.9° |
| C28 | C33 | C32 | 119.2° | 119.9° |
| C28 | C33 | H33 | 120.0° | 120.1° |
| CL | C29 | C30 | 118.2° | 120.1° |
| C29 | C30 | C31 | 119.3° | 120.1° |
| C29 | C30 | H30 | 119.6° | 120.0° |
| C31 | C30 | H30 | 121.1° | 119.9° |
| C30 | C31 | C32 | 120.0° | 120.3° |
| C30 | C31 | H31 | 119.3° | 119.9° |
| C32 | C31 | H31 | 120.7° | 119.8° |
| C31 | C32 | C33 | 120.5° | 120.1° |
| C31 | C32 | H32 | 120.3° | 119.9° |
| C33 | C32 | H32 | 119.2° | 119.9° |
| C32 | C33 | H33 | 120.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N7 | 94.2° | 178.2° |
| O1 | C1 | C2 | C3 | 94.8° | 174.0° |
| O1 | C1 | C2 | N2 | 32.8° | 71.6° |
| O1 | C1 | C2 | H2 | 147.1° | 59.5° |
| O1 | C1 | N7 | C3 | 119.4° | 173.7° |
| O1 | C1 | N7 | C6 | 12.7° | 67.1° |
| C1 | C2 | C3 | N2 | 125.6° | 114.4° |
| C1 | C2 | C3 | H2 | 120.5° | 114.4° |
| C1 | C2 | N2 | H2 | 120.0° | 131.5° |
| C2 | C1 | N7 | C3 | 0.6° | 8.1° |
| C1 | C2 | C3 | S4 | 124.2° | 111.7° |
| C1 | C2 | C3 | H3 | 117.3° | 111.1° |
| C2 | C1 | N7 | C6 | 106.2° | 111.1° |
| C1 | C2 | N2 | C21 | 76.3° | 111.3° |
| C1 | C2 | N2 | HN2 | 103.7° | 68.8° |
| N7 | C1 | C2 | N2 | 127.1° | 106.6° |
| N7 | C1 | C2 | H2 | 118.7° | 122.3° |
| C1 | N7 | C3 | C6 | 99.9° | 120.4° |
| C1 | N7 | C3 | S4 | 129.0° | 122.2° |
| C1 | N7 | C3 | H3 | 111.3° | 109.7° |
| C1 | N7 | C6 | C8 | 113.6° | 105.0° |
| C1 | N7 | C6 | C5 | 119.5° | 134.8° |
| C1 | N7 | C6 | H6 | 1.2° | 13.7° |
| C3 | C2 | N2 | H2 | 117.3° | 131.7° |
| C2 | C3 | N7 | S4 | 128.4° | 114.2° |
| C2 | C3 | N7 | H3 | 111.9° | 117.7° |
| C2 | C3 | S4 | H3 | 112.0° | 137.6° |
| C2 | C3 | N7 | C6 | 99.4° | 112.4° |
| C2 | C3 | S4 | C5 | 126.8° | 112.1° |
| C3 | C2 | N2 | C21 | 161.0° | 151.9° |
| C3 | C2 | N2 | HN2 | 19.1° | 28.0° |
| N2 | C2 | C3 | N7 | 124.6° | 107.1° |
| N2 | C2 | C3 | S4 | 1.4° | 2.6° |
| N2 | C2 | C3 | H3 | 117.0° | 134.5° |
| C2 | N2 | C21 | HN2 | 180.0° | 179.9° |
| C2 | N2 | C21 | O21 | 15.1° | 0.0° |
| C2 | N2 | C21 | C22 | 164.7° | 180.0° |
| H2 | C2 | C3 | N7 | 121.5° | 121.6° |
| H2 | C2 | C3 | S4 | 115.3° | 133.9° |
| H2 | C2 | C3 | H3 | 3.1° | 3.3° |
| H2 | C2 | N2 | C21 | 43.7° | 20.2° |
| H2 | C2 | N2 | HN2 | 136.3° | 159.7° |
| N7 | C3 | S4 | H3 | 119.6° | 129.1° |
| C3 | N7 | C6 | C8 | 174.7° | 147.8° |
| C3 | N7 | C6 | C5 | 47.8° | 27.6° |
| C3 | N7 | C6 | H6 | 70.5° | 93.4° |
| N7 | C3 | S4 | C5 | 1.7° | 18.8° |
| S4 | C3 | N7 | C6 | 29.0° | 1.8° |
| C3 | S4 | C5 | C6 | 22.9° | 31.5° |
| C3 | S4 | C5 | C51 | 143.5° | 85.8° |
| C3 | S4 | C5 | C52 | 99.3° | 148.9° |
| H3 | C3 | N7 | C6 | 148.7° | 129.9° |
| H3 | C3 | S4 | C5 | 121.2° | 110.3° |
| N7 | C6 | C8 | C5 | 120.6° | 122.1° |
| N7 | C6 | C8 | H6 | 121.8° | 119.0° |
| N7 | C6 | C5 | H6 | 122.1° | 121.3° |
| N7 | C6 | C8 | O81 | 20.8° | 147.9° |
| N7 | C6 | C8 | O82 | 158.5° | 32.1° |
| N7 | C6 | C5 | C51 | 158.2° | 80.1° |
| N7 | C6 | C5 | C52 | 75.9° | 154.6° |
| N7 | C6 | C5 | S4 | 42.2° | 37.3° |
| C8 | C6 | C5 | H6 | 114.5° | 118.8° |
| C6 | C8 | O81 | O82 | 179.3° | 179.9° |
| C6 | C8 | O81 | H81 | 180.0° | 180.0° |
| C8 | C6 | C5 | C51 | 78.4° | 39.8° |
| C8 | C6 | C5 | C52 | 47.5° | 85.5° |
| C8 | C6 | C5 | S4 | 165.6° | 157.1° |
| C5 | C6 | C8 | O81 | 99.8° | 90.0° |
| C5 | C6 | C8 | O82 | 80.9° | 90.0° |
| C6 | C5 | C51 | C52 | 129.4° | 125.5° |
| C6 | C5 | C51 | S4 | 112.8° | 109.1° |
| C6 | C5 | C52 | S4 | 114.2° | 109.2° |
| C6 | C5 | C51 | H511 | 179.9° | 170.6° |
| C6 | C5 | C51 | H512 | 54.7° | 69.4° |
| C6 | C5 | C51 | H513 | 54.8° | 50.5° |
| C6 | C5 | C52 | H521 | 180.0° | 170.6° |
| C6 | C5 | C52 | H522 | 54.7° | 50.6° |
| C6 | C5 | C52 | H523 | 54.7° | 69.4° |
| H6 | C6 | C8 | O81 | 142.5° | 28.9° |
| H6 | C6 | C8 | O82 | 36.8° | 151.2° |
| H6 | C6 | C5 | C51 | 36.0° | 158.7° |
| H6 | C6 | C5 | C52 | 161.9° | 33.3° |
| H6 | C6 | C5 | S4 | 80.0° | 84.0° |
| O82 | C8 | O81 | H81 | 0.7° | 0.1° |
| C51 | C5 | C52 | S4 | 116.9° | 125.4° |
| C5 | C51 | H511 | H512 | 125.3° | 120.0° |
| C5 | C51 | H511 | H513 | 125.2° | 120.0° |
| C5 | C51 | H512 | H513 | 116.3° | 120.0° |
| C51 | C5 | C52 | H521 | 51.0° | 63.9° |
| C51 | C5 | C52 | H522 | 74.2° | 176.1° |
| C51 | C5 | C52 | H523 | 176.4° | 56.1° |
| C52 | C5 | C51 | H511 | 50.6° | 63.9° |
| C52 | C5 | C51 | H512 | 175.9° | 56.1° |
| C52 | C5 | C51 | H513 | 74.6° | 176.1° |
| C5 | C52 | H521 | H522 | 125.3° | 120.0° |
| C5 | C52 | H521 | H523 | 125.3° | 120.0° |
| C5 | C52 | H522 | H523 | 116.0° | 120.0° |
| S4 | C5 | C51 | H511 | 67.2° | 61.5° |
| S4 | C5 | C51 | H512 | 58.1° | 178.5° |
| S4 | C5 | C51 | H513 | 167.6° | 58.6° |
| S4 | C5 | C52 | H521 | 65.8° | 61.4° |
| S4 | C5 | C52 | H522 | 168.9° | 58.5° |
| S4 | C5 | C52 | H523 | 59.5° | 178.5° |
| H511 | C51 | H512 | H513 | 116.3° | 120.0° |
| H521 | C52 | H522 | H523 | 116.0° | 120.0° |
| N2 | C21 | O21 | C22 | 179.8° | 180.0° |
| N2 | C21 | C22 | C23 | 159.9° | 94.6° |
| N2 | C21 | C22 | C26 | 20.1° | 85.1° |
| HN2 | N2 | C21 | O21 | 164.9° | 180.0° |
| HN2 | N2 | C21 | C22 | 15.3° | 0.0° |
| O21 | C21 | C22 | C23 | 19.9° | 85.4° |
| O21 | C21 | C22 | C26 | 160.1° | 94.8° |
| C21 | C22 | C23 | C26 | 180.0° | 179.8° |
| C21 | C22 | C26 | N25 | 179.7° | 179.9° |
| C21 | C22 | C23 | O24 | 179.9° | 179.9° |
| C21 | C22 | C23 | C27 | 0.4° | 0.1° |
| C21 | C22 | C26 | C28 | 0.4° | 0.1° |
| C22 | C23 | O24 | N25 | 0.4° | 0.2° |
| C23 | C22 | C26 | N25 | 0.4° | 0.2° |
| C22 | C23 | O24 | C27 | 179.5° | 179.8° |
| C23 | C22 | C26 | C28 | 179.6° | 179.9° |
| C22 | C23 | C27 | H271 | 179.9° | 179.8° |
| C22 | C23 | C27 | H272 | 54.7° | 60.2° |
| C22 | C23 | C27 | H273 | 54.7° | 59.8° |
| C22 | C26 | N25 | O24 | 0.6° | 0.1° |
| C22 | C26 | N25 | C28 | 179.5° | 179.8° |
| C26 | C22 | C23 | O24 | 0.1° | 0.2° |
| C26 | C22 | C23 | C27 | 179.6° | 179.9° |
| C22 | C26 | C28 | C29 | 57.4° | 174.3° |
| C22 | C26 | C28 | C33 | 122.7° | 5.4° |
| N25 | O24 | C23 | C27 | 180.0° | 180.0° |
| O24 | N25 | C26 | C28 | 179.9° | 180.0° |
| C26 | N25 | O24 | C23 | 0.6° | 0.0° |
| N25 | C26 | C28 | C29 | 121.9° | 5.9° |
| N25 | C26 | C28 | C33 | 58.1° | 174.4° |
| O24 | C23 | C27 | H271 | 0.4° | 0.0° |
| O24 | C23 | C27 | H272 | 125.8° | 120.0° |
| O24 | C23 | C27 | H273 | 124.8° | 120.0° |
| C23 | C27 | H271 | H272 | 125.3° | 120.0° |
| C23 | C27 | H271 | H273 | 125.2° | 120.0° |
| C23 | C27 | H272 | H273 | 113.6° | 120.0° |
| C26 | C28 | C29 | C33 | 180.0° | 179.7° |
| C26 | C28 | C29 | CL | 0.2° | 0.3° |
| C26 | C28 | C29 | C30 | 179.8° | 179.7° |
| C26 | C28 | C33 | C32 | 179.8° | 180.0° |
| C26 | C28 | C33 | H33 | 0.2° | 0.0° |
| H271 | C27 | H272 | H273 | 113.6° | 120.0° |
| C28 | C29 | CL | C30 | 180.0° | 179.4° |
| C28 | C29 | C30 | C31 | 0.2° | 0.7° |
| C28 | C29 | C30 | H30 | 179.7° | 179.7° |
| C29 | C28 | C33 | C32 | 0.1° | 0.3° |
| C29 | C28 | C33 | H33 | 179.8° | 179.7° |
| C33 | C28 | C29 | CL | 179.8° | 180.0° |
| C33 | C28 | C29 | C30 | 0.2° | 0.6° |
| C28 | C33 | C32 | C31 | 0.2° | 0.0° |
| C28 | C33 | C32 | H33 | 179.9° | 180.0° |
| C28 | C33 | C32 | H32 | 179.7° | 180.0° |
| CL | C29 | C30 | C31 | 179.8° | 179.9° |
| CL | C29 | C30 | H30 | 0.3° | 0.3° |
| C29 | C30 | C31 | H30 | 179.9° | 179.6° |
| C29 | C30 | C31 | C32 | 0.6° | 0.4° |
| C29 | C30 | C31 | H31 | 179.5° | 179.7° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.6° | 0.1° |
| C30 | C31 | C32 | H32 | 179.3° | 179.9° |
| H30 | C30 | C31 | C32 | 179.4° | 180.0° |
| H30 | C30 | C31 | H31 | 0.6° | 0.1° |
| C31 | C32 | C33 | H32 | 179.9° | 180.0° |
| C31 | C32 | C33 | H33 | 179.8° | 180.0° |
| H31 | C31 | C32 | C33 | 179.4° | 180.0° |
| H31 | C31 | C32 | H32 | 0.6° | 0.0° |
| H32 | C32 | C33 | H33 | 0.3° | 0.0° |
