CXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C29 | sing | 1.74Å | 1.73Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.46Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | C21 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N7 | C3 | sing | 1.49Å | 1.44Å | |
| C3 | S4 | sing | 1.84Å | 1.78Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| S4 | C5 | sing | 1.84Å | 1.77Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C52 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C51 | sing | 1.53Å | 1.53Å | |
| N7 | C6 | sing | 1.47Å | 1.45Å | |
| C8 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| O82 | C8 | doub | 1.21Å | 1.25Å | |
| C8 | O81 | sing | 1.34Å | 1.25Å | |
| O21 | C21 | doub | 1.22Å | 1.20Å | |
| C21 | C22 | sing | 1.47Å | 1.50Å | |
| C22 | C26 | sing | 1.48Å | 1.51Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.49Å | Aromatic |
| C23 | C27 | sing | 1.51Å | 1.53Å | |
| C23 | O24 | sing | 1.34Å | 1.36Å | Aromatic |
| N25 | O24 | sing | 1.21Å | 1.45Å | Aromatic |
| C26 | N25 | doub | 1.31Å | 1.36Å | Aromatic |
| C28 | C26 | sing | 1.48Å | 1.41Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C29 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.40Å | 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 | 121.7° | 120.1° |
| CL | C29 | C30 | 118.4° | 120.1° |
| O1 | C1 | C2 | 119.6° | 120.0° |
| O1 | C1 | H1 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | 108.2° | 109.4° |
| C1 | C2 | N2 | 115.5° | 109.5° |
| C1 | C2 | H2 | 103.6° | 109.4° |
| C3 | C2 | N2 | 99.3° | 109.5° |
| C3 | C2 | H2 | 118.8° | 109.5° |
| C2 | C3 | N7 | 108.5° | 111.2° |
| C2 | C3 | S4 | 112.2° | 111.2° |
| C2 | C3 | H3 | 107.3° | 111.0° |
| N2 | C2 | H2 | 112.0° | 109.5° |
| C2 | N2 | C21 | 129.0° | 119.9° |
| C2 | N2 | HN2 | 115.5° | 120.0° |
| C21 | N2 | HN2 | 115.5° | 120.0° |
| N2 | C21 | O21 | 115.6° | 120.1° |
| N2 | C21 | C22 | 126.9° | 120.0° |
| N7 | C3 | S4 | 106.3° | 100.9° |
| N7 | C3 | H3 | 113.1° | 111.1° |
| C3 | N7 | C6 | 113.5° | 111.0° |
| C3 | N7 | HN7 | 108.2° | 111.0° |
| S4 | C3 | H3 | 109.5° | 111.1° |
| C3 | S4 | C5 | 96.4° | 94.9° |
| S4 | C5 | C6 | 103.3° | 103.5° |
| S4 | C5 | C52 | 109.1° | 110.6° |
| S4 | C5 | C51 | 109.1° | 110.6° |
| C6 | C5 | C52 | 113.7° | 110.8° |
| C6 | C5 | C51 | 111.2° | 110.6° |
| C5 | C6 | N7 | 107.4° | 112.9° |
| C5 | C6 | C8 | 116.2° | 108.8° |
| C5 | C6 | H6 | 107.2° | 108.8° |
| C52 | C5 | C51 | 110.2° | 110.6° |
| C5 | C52 | H52 | 109.5° | 109.5° |
| C5 | C52 | H52A | 109.5° | 109.5° |
| C5 | C52 | H52B | 109.5° | 109.5° |
| C5 | C51 | H51 | 109.5° | 109.5° |
| C5 | C51 | H51A | 109.4° | 109.4° |
| C5 | C51 | H51B | 109.5° | 109.5° |
| N7 | C6 | C8 | 112.0° | 108.7° |
| N7 | C6 | H6 | 111.8° | 108.8° |
| C6 | N7 | HN7 | 108.2° | 111.0° |
| C8 | C6 | H6 | 102.1° | 108.8° |
| C6 | C8 | O82 | 118.9° | 120.0° |
| C6 | C8 | O81 | 117.7° | 120.0° |
| O82 | C8 | O81 | 123.4° | 120.0° |
| C8 | O81 | HO81 | 109.5° | 117.0° |
| O21 | C21 | C22 | 117.3° | 120.0° |
| C21 | C22 | C26 | 124.1° | 128.6° |
| C21 | C22 | C23 | 129.5° | 128.6° |
| C26 | C22 | C23 | 106.4° | 102.9° |
| C22 | C26 | N25 | 107.9° | 105.1° |
| C22 | C26 | C28 | 123.8° | 127.5° |
| C22 | C23 | C27 | 138.8° | 126.7° |
| C22 | C23 | O24 | 104.8° | 106.6° |
| C27 | C23 | O24 | 116.4° | 126.7° |
| C23 | C27 | H27 | 109.5° | 109.5° |
| C23 | C27 | H27A | 109.5° | 109.4° |
| C23 | C27 | H27B | 109.5° | 109.4° |
| C23 | O24 | N25 | 113.6° | 113.4° |
| O24 | N25 | C26 | 107.2° | 112.1° |
| N25 | C26 | C28 | 128.2° | 127.5° |
| C26 | C28 | C29 | 124.9° | 120.1° |
| C26 | C28 | C33 | 117.1° | 120.1° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| C29 | C28 | C33 | 117.9° | 119.7° |
| C28 | C29 | C30 | 120.0° | 119.9° |
| C28 | C33 | C32 | 121.9° | 119.9° |
| C28 | C33 | H33 | 119.0° | 120.1° |
| C29 | C30 | C31 | 121.2° | 120.1° |
| C29 | C30 | H30 | 119.4° | 120.0° |
| C31 | C30 | H30 | 119.4° | 119.9° |
| C30 | C31 | C32 | 118.8° | 120.3° |
| C30 | C31 | H31 | 120.6° | 119.9° |
| C32 | C31 | H31 | 120.6° | 119.8° |
| C31 | C32 | C33 | 119.8° | 120.1° |
| C31 | C32 | H32 | 120.1° | 119.9° |
| C33 | C32 | H32 | 120.1° | 119.9° |
| C32 | C33 | H33 | 119.1° | 120.0° |
| H51 | C51 | H51A | 109.4° | 109.4° |
| H51 | C51 | H51B | 109.4° | 109.5° |
| H51A | C51 | H51B | 109.5° | 109.5° |
| H52 | C52 | H52A | 109.5° | 109.5° |
| H52 | C52 | H52B | 109.5° | 109.4° |
| H52A | C52 | H52B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C29 | C28 | C26 | 6.4° | 0.1° |
| CL | C29 | C28 | C30 | 179.7° | 179.9° |
| CL | C29 | C28 | C33 | 175.0° | 179.8° |
| CL | C29 | C30 | C31 | 179.7° | 180.0° |
| CL | C29 | C30 | H30 | 0.3° | 0.0° |
| O1 | C1 | C2 | H1 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 116.2° | 120.3° |
| O1 | C1 | C2 | N2 | 133.7° | 0.3° |
| O1 | C1 | C2 | H2 | 10.8° | 119.8° |
| C1 | C2 | C3 | N2 | 120.9° | 120.0° |
| C1 | C2 | C3 | H2 | 117.6° | 119.9° |
| C1 | C2 | N2 | H2 | 118.3° | 120.0° |
| C1 | C2 | N2 | C21 | 112.0° | 85.0° |
| C1 | C2 | N2 | HN2 | 68.0° | 95.0° |
| C1 | C2 | C3 | N7 | 63.1° | 178.0° |
| C1 | C2 | C3 | S4 | 179.8° | 66.5° |
| C1 | C2 | C3 | H3 | 59.4° | 57.7° |
| H1 | C1 | C2 | C3 | 63.8° | 60.0° |
| H1 | C1 | C2 | N2 | 46.3° | 180.0° |
| H1 | C1 | C2 | H2 | 169.2° | 60.0° |
| C3 | C2 | N2 | H2 | 126.4° | 120.0° |
| C3 | C2 | N2 | C21 | 132.6° | 155.0° |
| C3 | C2 | N2 | HN2 | 47.4° | 25.0° |
| C2 | C3 | N7 | S4 | 120.9° | 117.9° |
| C2 | C3 | N7 | H3 | 118.9° | 124.2° |
| C2 | C3 | S4 | H3 | 119.1° | 124.2° |
| C2 | C3 | S4 | C5 | 121.6° | 152.5° |
| C2 | C3 | N7 | C6 | 101.5° | 160.4° |
| C2 | C3 | N7 | HN7 | 18.5° | 36.4° |
| C2 | N2 | C21 | HN2 | 180.0° | 180.0° |
| N2 | C2 | C3 | N7 | 176.1° | 58.0° |
| N2 | C2 | C3 | S4 | 58.9° | 53.5° |
| N2 | C2 | C3 | H3 | 61.4° | 177.7° |
| C2 | N2 | C21 | O21 | 178.8° | 0.0° |
| C2 | N2 | C21 | C22 | 5.2° | 180.0° |
| H2 | C2 | N2 | C21 | 6.3° | 35.0° |
| H2 | C2 | N2 | HN2 | 173.8° | 145.0° |
| H2 | C2 | C3 | N7 | 54.5° | 62.1° |
| H2 | C2 | C3 | S4 | 62.6° | 173.6° |
| H2 | C2 | C3 | H3 | 177.0° | 62.2° |
| N2 | C21 | O21 | C22 | 176.4° | 180.0° |
| N2 | C21 | C22 | C26 | 127.1° | 84.7° |
| N2 | C21 | C22 | C23 | 53.3° | 95.6° |
| HN2 | N2 | C21 | O21 | 1.2° | 180.0° |
| HN2 | N2 | C21 | C22 | 174.8° | 0.0° |
| N7 | C3 | S4 | H3 | 122.5° | 117.9° |
| N7 | C3 | S4 | C5 | 3.2° | 34.6° |
| C3 | N7 | C6 | C5 | 37.1° | 31.8° |
| C3 | N7 | C6 | HN7 | 120.0° | 123.9° |
| C3 | N7 | C6 | C8 | 165.8° | 89.0° |
| C3 | N7 | C6 | H6 | 80.3° | 152.7° |
| C3 | S4 | C5 | C6 | 22.3° | 18.3° |
| C3 | S4 | C5 | C52 | 98.9° | 100.3° |
| C3 | S4 | C5 | C51 | 140.7° | 136.8° |
| S4 | C3 | N7 | C6 | 19.4° | 42.4° |
| S4 | C3 | N7 | HN7 | 139.4° | 81.5° |
| H3 | C3 | S4 | C5 | 119.3° | 83.3° |
| H3 | C3 | N7 | C6 | 139.6° | 75.4° |
| H3 | C3 | N7 | HN7 | 100.4° | 160.7° |
| S4 | C5 | C6 | C52 | 118.0° | 118.6° |
| S4 | C5 | C6 | C51 | 116.9° | 118.5° |
| S4 | C5 | C52 | C51 | 119.8° | 122.8° |
| S4 | C5 | C6 | N7 | 35.8° | 3.9° |
| S4 | C5 | C6 | C8 | 162.1° | 116.9° |
| S4 | C5 | C6 | H6 | 84.5° | 124.8° |
| S4 | C5 | C51 | H51 | 180.0° | 58.6° |
| S4 | C5 | C51 | H51A | 60.0° | 178.5° |
| S4 | C5 | C51 | H51B | 60.0° | 61.5° |
| S4 | C5 | C52 | H52 | 180.0° | 61.4° |
| S4 | C5 | C52 | H52A | 60.0° | 178.6° |
| S4 | C5 | C52 | H52B | 60.0° | 58.6° |
| C6 | C5 | C52 | C51 | 125.6° | 123.0° |
| C5 | C6 | N7 | C8 | 128.7° | 120.8° |
| C5 | C6 | N7 | H6 | 117.4° | 120.9° |
| C5 | C6 | C8 | H6 | 116.3° | 118.4° |
| C5 | C6 | N7 | HN7 | 157.1° | 92.1° |
| C5 | C6 | C8 | O82 | 114.5° | 100.0° |
| C5 | C6 | C8 | O81 | 67.4° | 79.9° |
| C6 | C5 | C51 | H51 | 66.7° | 55.5° |
| C6 | C5 | C51 | H51A | 173.3° | 64.5° |
| C6 | C5 | C51 | H51B | 53.2° | 175.5° |
| C6 | C5 | C52 | H52 | 65.4° | 175.6° |
| C6 | C5 | C52 | H52A | 54.6° | 64.4° |
| C6 | C5 | C52 | H52B | 174.6° | 55.6° |
| C52 | C5 | C6 | N7 | 82.2° | 122.4° |
| C52 | C5 | C6 | C8 | 44.1° | 1.7° |
| C52 | C5 | C6 | H6 | 157.5° | 116.7° |
| C52 | C5 | C51 | H51 | 60.2° | 178.6° |
| C52 | C5 | C51 | H51A | 59.7° | 58.6° |
| C52 | C5 | C51 | H51B | 179.8° | 61.4° |
| 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 | N7 | 152.7° | 114.6° |
| C51 | C5 | C6 | C8 | 81.0° | 124.7° |
| C51 | C5 | C6 | H6 | 32.4° | 6.3° |
| 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 | 60.2° | 61.4° |
| C51 | C5 | C52 | H52A | 179.7° | 58.6° |
| C51 | C5 | C52 | H52B | 59.8° | 178.6° |
| N7 | C6 | C8 | H6 | 119.7° | 118.3° |
| N7 | C6 | C8 | O82 | 9.5° | 23.3° |
| N7 | C6 | C8 | O81 | 168.7° | 156.8° |
| C8 | C6 | N7 | HN7 | 74.2° | 147.1° |
| C6 | C8 | O82 | O81 | 178.0° | 179.9° |
| C6 | C8 | O81 | HO81 | 178.0° | 180.0° |
| H6 | C6 | N7 | HN7 | 39.7° | 28.8° |
| H6 | C6 | C8 | O82 | 129.2° | 141.6° |
| H6 | C6 | C8 | O81 | 48.9° | 38.5° |
| O82 | C8 | O81 | HO81 | 0.0° | 0.0° |
| O21 | C21 | C22 | C26 | 48.9° | 95.3° |
| O21 | C21 | C22 | C23 | 130.8° | 84.4° |
| C21 | C22 | C26 | C23 | 179.7° | 179.7° |
| C21 | C22 | C23 | C27 | 0.3° | 0.0° |
| C21 | C22 | C23 | O24 | 180.0° | 180.0° |
| C21 | C22 | C26 | N25 | 179.4° | 179.8° |
| C21 | C22 | C26 | C28 | 1.8° | 0.0° |
| C26 | C22 | C23 | C27 | 180.0° | 179.7° |
| C26 | C22 | C23 | O24 | 0.2° | 0.2° |
| C22 | C26 | N25 | O24 | 0.7° | 0.5° |
| C22 | C26 | N25 | C28 | 177.5° | 179.8° |
| C22 | C26 | C28 | C29 | 59.6° | 133.4° |
| C22 | C26 | C28 | C33 | 119.0° | 47.0° |
| C22 | C23 | C27 | O24 | 179.7° | 179.9° |
| C22 | C23 | O24 | N25 | 0.7° | 0.0° |
| C23 | C22 | C26 | N25 | 0.3° | 0.4° |
| C23 | C22 | C26 | C28 | 177.9° | 179.8° |
| C22 | C23 | C27 | H27 | 179.7° | 90.0° |
| C22 | C23 | C27 | H27A | 59.7° | 150.0° |
| C22 | C23 | C27 | H27B | 60.3° | 30.0° |
| C27 | C23 | O24 | N25 | 179.5° | 180.0° |
| C23 | C27 | H27 | H27A | 120.0° | 120.0° |
| C23 | C27 | H27 | H27B | 120.0° | 120.0° |
| C23 | C27 | H27A | H27B | 120.0° | 119.9° |
| C23 | O24 | N25 | C26 | 1.0° | 0.4° |
| O24 | C23 | C27 | H27 | 0.0° | 90.0° |
| O24 | C23 | C27 | H27A | 120.0° | 30.1° |
| O24 | C23 | C27 | H27B | 120.0° | 150.0° |
| O24 | N25 | C26 | C28 | 178.2° | 179.7° |
| N25 | C26 | C28 | C29 | 123.3° | 46.4° |
| N25 | C26 | C28 | C33 | 58.1° | 133.3° |
| C26 | C28 | C29 | C33 | 178.6° | 179.7° |
| C26 | C28 | C29 | C30 | 173.3° | 180.0° |
| C26 | C28 | C33 | C32 | 173.0° | 179.7° |
| C26 | C28 | C33 | H33 | 7.0° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.1° |
| C28 | C29 | C30 | C31 | 0.6° | 0.1° |
| C28 | C29 | C30 | H30 | 179.3° | 180.0° |
| C29 | C28 | C33 | C32 | 5.7° | 0.6° |
| C29 | C28 | C33 | H33 | 174.3° | 179.7° |
| C33 | C28 | C29 | C30 | 5.3° | 0.3° |
| C28 | C33 | C32 | C31 | 1.3° | 0.5° |
| C28 | C33 | C32 | H33 | 180.0° | 179.8° |
| C28 | C33 | C32 | H32 | 178.7° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 3.9° | 0.0° |
| C29 | C30 | C31 | H31 | 176.1° | 180.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 3.5° | 0.3° |
| C30 | C31 | C32 | H32 | 176.5° | 179.9° |
| H30 | C30 | C31 | C32 | 176.2° | 180.0° |
| H30 | C30 | C31 | H31 | 3.8° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.8° |
| C31 | C32 | C33 | H33 | 178.7° | 179.7° |
| H31 | C31 | C32 | C33 | 176.5° | 179.7° |
| H31 | C31 | C32 | H32 | 3.5° | 0.1° |
| H32 | C32 | C33 | H33 | 1.3° | 0.1° |
| H51 | C51 | H51A | H51B | 120.0° | 120.0° |
| H52 | C52 | H52A | H52B | 120.0° | 120.0° |
