XT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | S1 | sing | 1.84Å | 1.78Å | |
| C5 | N4 | sing | 1.49Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| S1 | C2 | sing | 1.84Å | 1.78Å | |
| C10 | C2 | sing | 1.53Å | 1.52Å | |
| N4 | C3 | sing | 1.47Å | 1.48Å | |
| O16 | C15 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | N14 | sing | 1.47Å | 1.44Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| C2 | C9 | sing | 1.53Å | 1.51Å | |
| O12 | C11 | doub | 1.21Å | 1.23Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C3 | C11 | sing | 1.51Å | 1.49Å | |
| C15 | N14 | sing | 1.35Å | 1.32Å | |
| C15 | C17 | sing | 1.51Å | 1.54Å | |
| C11 | O13 | sing | 1.34Å | 1.26Å | |
| O32 | C33 | doub | 1.21Å | 1.23Å | |
| C29 | C30 | doub | 1.33Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | O33 | sing | 1.34Å | 1.25Å | |
| C33 | C17 | sing | 1.51Å | 1.49Å | |
| C17 | C28 | sing | 1.51Å | 1.48Å | |
| C30 | S31 | sing | 1.76Å | 1.73Å | Aromatic |
| C28 | C32 | doub | 1.33Å | 1.39Å | Aromatic |
| C32 | S31 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O13 | H11 | sing | 0.97Å | 0.95Å | |
| N4 | H12 | sing | 1.01Å | 1.00Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| O33 | H16 | sing | 0.97Å | 0.95Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C5 | N4 | 107.8° | 100.9° |
| S1 | C5 | C6 | 115.8° | 111.1° |
| C5 | S1 | C2 | 95.7° | 94.9° |
| S1 | C5 | H3 | 106.5° | 111.2° |
| N4 | C5 | C6 | 107.6° | 111.1° |
| C5 | N4 | C3 | 107.3° | 110.9° |
| N4 | C5 | H3 | 109.7° | 111.2° |
| C5 | N4 | H12 | 110.0° | 111.0° |
| C5 | C6 | C7 | 106.5° | 109.5° |
| C5 | C6 | N14 | 114.8° | 109.5° |
| C5 | C6 | H2 | 108.1° | 109.5° |
| C6 | C5 | H3 | 109.4° | 111.0° |
| S1 | C2 | C10 | 109.0° | 110.6° |
| S1 | C2 | C3 | 104.5° | 103.5° |
| S1 | C2 | C9 | 112.3° | 110.6° |
| C10 | C2 | C3 | 112.0° | 110.6° |
| C10 | C2 | C9 | 110.8° | 110.7° |
| C2 | C10 | H4 | 109.5° | 109.4° |
| C2 | C10 | H5 | 109.4° | 109.5° |
| C2 | C10 | H6 | 109.5° | 109.5° |
| N4 | C3 | C2 | 107.8° | 112.9° |
| N4 | C3 | C11 | 111.3° | 108.8° |
| N4 | C3 | H10 | 108.9° | 108.7° |
| C3 | N4 | H12 | 110.0° | 111.0° |
| O16 | C15 | N14 | 119.5° | 120.0° |
| O16 | C15 | C17 | 123.2° | 120.0° |
| C7 | C6 | N14 | 109.6° | 109.5° |
| C6 | C7 | O8 | 122.9° | 120.0° |
| C6 | C7 | H1 | 118.6° | 120.0° |
| C7 | C6 | H2 | 108.4° | 109.5° |
| C6 | N14 | C15 | 122.7° | 120.0° |
| N14 | C6 | H2 | 109.2° | 109.4° |
| C6 | N14 | H14 | 118.6° | 120.0° |
| C3 | C2 | C9 | 108.2° | 110.6° |
| C2 | C3 | C11 | 111.9° | 108.8° |
| C2 | C3 | H10 | 108.0° | 108.8° |
| C2 | C9 | H7 | 109.5° | 109.5° |
| C2 | C9 | H8 | 109.5° | 109.5° |
| C2 | C9 | H9 | 109.5° | 109.5° |
| O12 | C11 | C3 | 114.4° | 120.0° |
| O12 | C11 | O13 | 122.9° | 120.0° |
| O8 | C7 | H1 | 118.6° | 120.0° |
| C3 | C11 | O13 | 122.7° | 120.0° |
| C11 | C3 | H10 | 108.8° | 108.7° |
| N14 | C15 | C17 | 117.1° | 120.0° |
| C15 | N14 | H14 | 118.6° | 120.0° |
| C15 | C17 | C33 | 105.9° | 109.5° |
| C15 | C17 | C28 | 112.7° | 109.5° |
| C15 | C17 | H15 | 106.0° | 109.5° |
| C11 | O13 | H11 | 109.5° | 116.9° |
| O32 | C33 | O33 | 121.7° | 120.0° |
| O32 | C33 | C17 | 120.0° | 120.0° |
| C30 | C29 | C28 | 110.1° | 115.0° |
| C29 | C30 | S31 | 110.5° | 109.5° |
| C29 | C30 | H18 | 124.8° | 125.2° |
| C30 | C29 | H19 | 124.9° | 122.5° |
| C29 | C28 | C17 | 124.4° | 122.6° |
| C29 | C28 | C32 | 117.2° | 114.9° |
| C28 | C29 | H19 | 124.9° | 122.5° |
| O33 | C33 | C17 | 117.8° | 120.0° |
| C33 | O33 | H16 | 109.5° | 117.0° |
| C33 | C17 | C28 | 118.2° | 109.5° |
| C33 | C17 | H15 | 106.5° | 109.5° |
| C17 | C28 | C32 | 118.4° | 122.5° |
| C28 | C17 | H15 | 106.7° | 109.4° |
| C30 | S31 | C32 | 94.5° | 91.0° |
| S31 | C30 | H18 | 124.7° | 125.2° |
| C28 | C32 | S31 | 107.6° | 109.6° |
| C28 | C32 | H17 | 126.2° | 125.2° |
| S31 | C32 | H17 | 126.2° | 125.2° |
| H4 | C10 | H5 | 109.4° | 109.4° |
| H4 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C5 | N4 | C6 | 125.5° | 117.9° |
| S1 | C5 | N4 | H3 | 115.6° | 118.0° |
| S1 | C5 | C6 | H3 | 120.3° | 124.3° |
| C5 | S1 | C2 | C10 | 103.6° | 100.1° |
| S1 | C5 | N4 | C3 | 30.8° | 42.5° |
| S1 | C5 | C6 | C7 | 142.2° | 58.5° |
| S1 | C5 | C6 | N14 | 20.7° | 61.4° |
| C5 | S1 | C2 | C3 | 16.2° | 18.4° |
| C5 | S1 | C2 | C9 | 133.3° | 136.9° |
| S1 | C5 | C6 | H2 | 101.5° | 178.6° |
| S1 | C5 | N4 | H12 | 150.5° | 81.4° |
| N4 | C5 | C6 | H3 | 119.1° | 124.2° |
| N4 | C5 | S1 | C2 | 7.7° | 34.7° |
| C5 | N4 | C3 | H12 | 119.7° | 123.9° |
| N4 | C5 | C6 | C7 | 21.5° | 53.0° |
| N4 | C5 | C6 | N14 | 100.0° | 173.0° |
| C5 | N4 | C3 | C2 | 43.9° | 31.8° |
| C5 | N4 | C3 | C11 | 167.0° | 89.0° |
| N4 | C5 | C6 | H2 | 137.9° | 67.0° |
| C5 | N4 | C3 | H10 | 73.0° | 152.7° |
| C6 | C5 | S1 | C2 | 112.8° | 152.5° |
| C6 | C5 | N4 | C3 | 94.7° | 160.4° |
| C5 | C6 | C7 | N14 | 124.7° | 120.0° |
| C5 | C6 | C7 | H2 | 116.2° | 120.1° |
| C5 | C6 | N14 | H2 | 121.6° | 120.0° |
| C5 | C6 | C7 | O8 | 107.4° | 120.0° |
| C5 | C6 | N14 | C15 | 95.2° | 155.0° |
| C5 | C6 | C7 | H1 | 72.6° | 59.8° |
| C6 | C5 | N4 | H12 | 24.9° | 36.5° |
| C5 | C6 | N14 | H14 | 84.8° | 25.0° |
| S1 | C2 | C10 | C3 | 115.1° | 114.1° |
| S1 | C2 | C10 | C9 | 124.0° | 123.0° |
| S1 | C2 | C3 | N4 | 36.9° | 3.9° |
| S1 | C2 | C3 | C9 | 119.8° | 118.5° |
| S1 | C2 | C3 | C11 | 159.6° | 117.0° |
| C2 | S1 | C5 | H3 | 125.4° | 83.3° |
| S1 | C2 | C10 | H4 | 180.0° | 61.5° |
| S1 | C2 | C10 | H5 | 60.0° | 178.6° |
| S1 | C2 | C10 | H6 | 60.0° | 58.5° |
| S1 | C2 | C9 | H7 | 180.0° | 58.5° |
| S1 | C2 | C9 | H8 | 60.0° | 178.5° |
| S1 | C2 | C9 | H9 | 60.0° | 61.5° |
| S1 | C2 | C3 | H10 | 80.6° | 124.7° |
| C10 | C2 | C3 | N4 | 80.9° | 122.4° |
| C10 | C2 | C3 | C9 | 122.4° | 123.0° |
| C10 | C2 | C3 | C11 | 41.9° | 1.5° |
| C2 | C10 | H4 | H5 | 120.0° | 120.0° |
| C2 | C10 | H4 | H6 | 120.0° | 120.0° |
| C2 | C10 | H5 | H6 | 120.0° | 120.1° |
| C10 | C2 | C9 | H7 | 57.9° | 178.5° |
| C10 | C2 | C9 | H8 | 62.1° | 58.5° |
| C10 | C2 | C9 | H9 | 177.9° | 61.5° |
| C10 | C2 | C3 | H10 | 161.6° | 116.8° |
| N4 | C3 | C2 | C11 | 122.8° | 120.9° |
| N4 | C3 | C2 | H10 | 117.5° | 120.8° |
| N4 | C3 | C2 | C9 | 156.7° | 114.6° |
| N4 | C3 | C11 | O12 | 17.9° | 23.3° |
| N4 | C3 | C11 | H10 | 120.0° | 118.3° |
| N4 | C3 | C11 | O13 | 162.4° | 156.6° |
| C3 | N4 | C5 | H3 | 146.4° | 75.5° |
| O16 | C15 | N14 | C6 | 2.0° | 0.0° |
| O16 | C15 | N14 | C17 | 175.8° | 180.0° |
| O16 | C15 | C17 | C33 | 26.1° | 120.0° |
| O16 | C15 | C17 | C28 | 104.6° | 0.0° |
| O16 | C15 | N14 | H14 | 178.0° | 180.0° |
| O16 | C15 | C17 | H15 | 139.0° | 120.0° |
| C7 | C6 | N14 | H2 | 118.6° | 120.0° |
| C6 | C7 | O8 | H1 | 180.0° | 179.8° |
| C7 | C6 | N14 | C15 | 145.0° | 85.0° |
| C7 | C6 | C5 | H3 | 97.6° | 177.2° |
| C7 | C6 | N14 | H14 | 34.9° | 95.0° |
| N14 | C6 | C7 | O8 | 17.3° | 0.0° |
| C6 | N14 | C15 | H14 | 180.0° | 180.0° |
| C6 | N14 | C15 | C17 | 177.8° | 180.0° |
| N14 | C6 | C7 | H1 | 162.7° | 179.8° |
| N14 | C6 | C5 | H3 | 140.9° | 62.8° |
| C2 | C3 | C11 | O12 | 102.8° | 100.1° |
| C2 | C3 | C11 | H10 | 119.3° | 118.4° |
| C2 | C3 | C11 | O13 | 76.9° | 80.0° |
| C3 | C2 | C10 | H4 | 64.9° | 175.5° |
| C3 | C2 | C10 | H5 | 55.1° | 64.5° |
| C3 | C2 | C10 | H6 | 175.1° | 55.6° |
| C3 | C2 | C9 | H7 | 65.2° | 55.5° |
| C3 | C2 | C9 | H8 | 174.8° | 64.5° |
| C3 | C2 | C9 | H9 | 54.8° | 175.5° |
| C2 | C3 | N4 | H12 | 163.6° | 92.1° |
| C9 | C2 | C3 | C11 | 80.5° | 124.5° |
| C9 | C2 | C10 | H4 | 56.0° | 61.5° |
| C9 | C2 | C10 | H5 | 176.0° | 58.4° |
| C9 | C2 | C10 | H6 | 64.0° | 178.5° |
| C2 | C9 | H7 | H8 | 120.0° | 120.0° |
| C2 | C9 | H7 | H9 | 120.0° | 120.0° |
| C2 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C2 | C3 | H10 | 39.2° | 6.2° |
| O12 | C11 | C3 | O13 | 179.7° | 179.9° |
| O12 | C11 | C3 | H10 | 137.9° | 141.6° |
| O12 | C11 | O13 | H11 | 0.0° | 0.1° |
| O8 | C7 | C6 | H2 | 136.4° | 120.0° |
| C3 | C11 | O13 | H11 | 179.6° | 180.0° |
| C11 | C3 | N4 | H12 | 73.3° | 147.1° |
| N14 | C15 | C17 | C33 | 149.5° | 60.0° |
| N14 | C15 | C17 | C28 | 79.8° | 180.0° |
| C15 | N14 | C6 | H2 | 26.4° | 35.0° |
| N14 | C15 | C17 | H15 | 36.6° | 60.0° |
| C15 | C17 | C33 | O32 | 98.4° | 0.0° |
| C15 | C17 | C28 | C29 | 49.6° | 120.3° |
| C15 | C17 | C33 | O33 | 73.9° | 180.0° |
| C15 | C17 | C33 | C28 | 127.4° | 120.0° |
| C15 | C17 | C33 | H15 | 112.6° | 120.1° |
| C15 | C17 | C28 | H15 | 115.9° | 120.0° |
| C15 | C17 | C28 | C32 | 129.7° | 60.0° |
| C17 | C15 | N14 | H14 | 2.2° | 0.0° |
| O13 | C11 | C3 | H10 | 42.4° | 38.3° |
| O32 | C33 | O33 | C17 | 172.2° | 180.0° |
| O32 | C33 | C17 | C28 | 29.1° | 120.1° |
| O32 | C33 | C17 | H15 | 149.0° | 120.0° |
| O32 | C33 | O33 | H16 | 0.0° | 0.0° |
| C30 | C29 | C28 | H19 | 180.0° | 179.5° |
| C30 | C29 | C28 | C17 | 178.6° | 179.8° |
| C29 | C30 | S31 | H18 | 180.0° | 179.8° |
| C30 | C29 | C28 | C32 | 0.7° | 0.5° |
| C29 | C30 | S31 | C32 | 0.6° | 0.2° |
| C29 | C28 | C17 | C33 | 74.6° | 119.7° |
| C29 | C28 | C17 | C32 | 179.3° | 179.7° |
| C28 | C29 | C30 | S31 | 0.1° | 0.5° |
| C29 | C28 | C32 | S31 | 1.1° | 0.3° |
| C29 | C28 | C17 | H15 | 165.5° | 0.3° |
| C29 | C28 | C32 | H17 | 178.9° | 179.7° |
| C28 | C29 | C30 | H18 | 179.9° | 179.7° |
| O33 | C33 | C17 | C28 | 158.6° | 60.0° |
| O33 | C33 | C17 | H15 | 38.6° | 60.0° |
| C33 | C17 | C28 | H15 | 119.9° | 120.0° |
| C33 | C17 | C28 | C32 | 106.1° | 60.0° |
| C17 | C33 | O33 | H16 | 172.2° | 180.0° |
| C17 | C28 | C32 | S31 | 178.2° | 180.0° |
| C17 | C28 | C32 | H17 | 1.8° | 0.0° |
| C17 | C28 | C29 | H19 | 1.4° | 0.3° |
| C30 | S31 | C32 | C28 | 0.9° | 0.0° |
| C30 | S31 | C32 | H17 | 179.1° | 180.0° |
| S31 | C30 | C29 | H19 | 179.9° | 179.9° |
| C28 | C32 | S31 | H17 | 180.0° | 180.0° |
| C32 | C28 | C17 | H15 | 13.7° | 180.0° |
| C32 | C28 | C29 | H19 | 179.3° | 180.0° |
| C32 | S31 | C30 | H18 | 179.4° | 180.0° |
| H1 | C7 | C6 | H2 | 43.6° | 60.3° |
| H2 | C6 | C5 | H3 | 18.8° | 57.2° |
| H2 | C6 | N14 | H14 | 153.6° | 145.0° |
| H3 | C5 | N4 | H12 | 93.9° | 160.6° |
| H4 | C10 | H5 | H6 | 120.0° | 119.9° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H10 | C3 | N4 | H12 | 46.6° | 28.8° |
| H18 | C30 | C29 | H19 | 0.1° | 0.3° |
