TP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O8 | sing | 1.39Å | 1.22Å | |
| C8 | C9 | doub | 1.36Å | 1.35Å | |
| C8 | C2 | sing | 1.41Å | 1.50Å | |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.72Å | 1.79Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C4 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | CM4 | sing | 1.47Å | 1.51Å | |
| N3 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | C7, | sing | 1.46Å | 1.46Å | |
| C2 | S1 | sing | 1.71Å | 1.79Å | Aromatic |
| C6 | H61 | sing | 1.11Å | 1.10Å | |
| C6 | H62 | sing | 1.11Å | 1.10Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| O3C | PC | sing | 1.51Å | 1.51Å | |
| PC | O10 | sing | 1.63Å | 1.61Å | |
| PC | O1C | doub | 1.51Å | 1.51Å | |
| PC | O2C | sing | 1.63Å | 1.52Å | |
| O2C | H2C | sing | 0.98Å | 0.95Å | |
| O10 | C10 | sing | 1.42Å | 1.45Å | |
| C10 | C9 | sing | 1.50Å | 1.33Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| O8 | HO8 | sing | 0.96Å | 0.95Å | |
| C7, | H7,1 | sing | 1.09Å | 1.10Å | |
| C7, | H7,2 | sing | 1.09Å | 1.10Å | |
| C7, | C5, | sing | 1.52Å | 1.52Å | |
| C5, | H5, | sing | 1.10Å | 1.10Å | |
| C5, | C6, | sing | 1.50Å | 1.39Å | |
| C5, | C4, | sing | 1.50Å | 1.40Å | |
| C4, | N3, | sing | 1.37Å | 1.35Å | |
| C4, | N4, | doub | 1.29Å | 1.35Å | |
| N4, | H4, | sing | 1.02Å | 1.00Å | |
| N3, | C2, | doub | 1.30Å | 1.35Å | |
| C2, | N1, | sing | 1.37Å | 1.35Å | |
| C2, | CM2 | sing | 1.50Å | 1.51Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| N1, | C6, | doub | 1.29Å | 1.34Å | |
| C6, | H6, | sing | 1.10Å | 1.08Å | |
| CM4 | HM41 | sing | 1.10Å | 1.10Å | |
| CM4 | HM42 | sing | 1.11Å | 1.10Å | |
| CM4 | HM43 | sing | 1.10Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C7 | O7 | sing | 1.42Å | 1.42Å | |
| O7 | PA | sing | 1.63Å | 1.60Å | |
| PA | O1A | sing | 1.51Å | 1.51Å | |
| PA | O2A | doub | 1.51Å | 1.51Å | |
| PA | O3A | sing | 1.63Å | 1.61Å | |
| O3A | PB | sing | 1.63Å | 1.62Å | |
| PB | O2B | sing | 1.51Å | 1.51Å | |
| PB | O3B | doub | 1.51Å | 1.51Å | |
| PB | O1B | sing | 1.63Å | 1.51Å | |
| O1B | H1B | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C8 | C9 | 121.2° | 123.0° |
| O8 | C8 | C2 | 121.7° | 114.9° |
| C8 | O8 | HO8 | 109.5° | 109.4° |
| C9 | C8 | C2 | 117.1° | 122.1° |
| C8 | C9 | C10 | 123.8° | 128.3° |
| C8 | C9 | H9 | 118.1° | 117.8° |
| C8 | C2 | N3 | 132.0° | 126.4° |
| C8 | C2 | S1 | 117.2° | 122.7° |
| C4 | C5 | S1 | 110.4° | 109.9° |
| C4 | C5 | C6 | 129.7° | 130.0° |
| C5 | C4 | N3 | 113.9° | 112.0° |
| C5 | C4 | CM4 | 121.5° | 129.3° |
| S1 | C5 | C6 | 119.9° | 120.1° |
| C5 | S1 | C2 | 89.4° | 91.5° |
| C5 | C6 | H61 | 107.9° | 110.7° |
| C5 | C6 | H62 | 106.7° | 110.3° |
| C5 | C6 | C7 | 114.4° | 113.7° |
| N3 | C4 | CM4 | 124.6° | 118.7° |
| C4 | N3 | C2 | 115.5° | 115.6° |
| C4 | N3 | C7, | 121.7° | 122.2° |
| C4 | CM4 | HM41 | 109.5° | 111.4° |
| C4 | CM4 | HM42 | 109.4° | 112.3° |
| C4 | CM4 | HM43 | 109.4° | 112.3° |
| C2 | N3 | C7, | 122.7° | 122.2° |
| N3 | C2 | S1 | 110.8° | 110.9° |
| N3 | C7, | H7,1 | 108.6° | 109.2° |
| N3 | C7, | H7,2 | 108.0° | 109.1° |
| N3 | C7, | C5, | 112.2° | 111.1° |
| H61 | C6 | H62 | 113.4° | 105.4° |
| H61 | C6 | C7 | 107.9° | 108.5° |
| H62 | C6 | C7 | 106.8° | 107.9° |
| C6 | C7 | H71 | 111.2° | 110.6° |
| C6 | C7 | H72 | 112.3° | 111.3° |
| C6 | C7 | O7 | 104.4° | 109.5° |
| O3C | PC | O10 | 105.3° | 108.3° |
| O3C | PC | O1C | 114.5° | 120.4° |
| O3C | PC | O2C | 114.4° | 108.1° |
| O10 | PC | O1C | 103.5° | 109.9° |
| O10 | PC | O2C | 102.9° | 99.6° |
| PC | O10 | C10 | 124.0° | 119.3° |
| O1C | PC | O2C | 114.4° | 108.6° |
| PC | O2C | H2C | 109.5° | 118.6° |
| O10 | C10 | C9 | 119.5° | 108.6° |
| O10 | C10 | H101 | 106.3° | 108.1° |
| O10 | C10 | H102 | 103.9° | 108.3° |
| C9 | C10 | H101 | 106.2° | 113.8° |
| C9 | C10 | H102 | 103.9° | 109.4° |
| C10 | C9 | H9 | 118.1° | 113.9° |
| H101 | C10 | H102 | 117.8° | 108.4° |
| H7,1 | C7, | H7,2 | 111.6° | 107.5° |
| H7,1 | C7, | C5, | 108.5° | 109.9° |
| H7,2 | C7, | C5, | 107.9° | 110.0° |
| C7, | C5, | H5, | 62.6° | 109.5° |
| C7, | C5, | C6, | 118.0° | 109.2° |
| C7, | C5, | C4, | 124.0° | 110.2° |
| H5, | C5, | C6, | 174.0° | 107.6° |
| H5, | C5, | C4, | 61.8° | 108.9° |
| C6, | C5, | C4, | 118.0° | 111.5° |
| C5, | C6, | N1, | 120.1° | 122.9° |
| C5, | C6, | H6, | 119.9° | 117.8° |
| C5, | C4, | N3, | 119.9° | 118.7° |
| C5, | C4, | N4, | 122.5° | 122.0° |
| N3, | C4, | N4, | 117.6° | 119.3° |
| C4, | N3, | C2, | 120.5° | 119.0° |
| C4, | N4, | H4, | 109.4° | 109.1° |
| N3, | C2, | N1, | 120.2° | 126.7° |
| N3, | C2, | CM2 | 120.1° | 119.1° |
| N1, | C2, | CM2 | 119.7° | 114.2° |
| C2, | N1, | C6, | 121.2° | 117.8° |
| C2, | CM2 | HM21 | 109.5° | 109.3° |
| C2, | CM2 | HM22 | 109.4° | 109.4° |
| C2, | CM2 | HM23 | 109.5° | 109.3° |
| HM21 | CM2 | HM22 | 109.5° | 109.7° |
| HM21 | CM2 | HM23 | 109.4° | 109.8° |
| HM22 | CM2 | HM23 | 109.5° | 109.3° |
| N1, | C6, | H6, | 119.9° | 119.3° |
| HM41 | CM4 | HM42 | 109.5° | 107.4° |
| HM41 | CM4 | HM43 | 109.5° | 107.4° |
| HM42 | CM4 | HM43 | 109.5° | 105.8° |
| H71 | C7 | H72 | 105.6° | 108.7° |
| H71 | C7 | O7 | 111.2° | 107.8° |
| H72 | C7 | O7 | 112.3° | 108.8° |
| C7 | O7 | PA | 120.8° | 119.0° |
| O7 | PA | O1A | 107.2° | 108.1° |
| O7 | PA | O2A | 108.6° | 109.5° |
| O7 | PA | O3A | 101.3° | 99.7° |
| O1A | PA | O2A | 119.2° | 120.6° |
| O1A | PA | O3A | 111.2° | 108.5° |
| O2A | PA | O3A | 107.8° | 108.5° |
| PA | O3A | PB | 125.4° | 130.8° |
| O3A | PB | O2B | 107.6° | 109.0° |
| O3A | PB | O3B | 103.5° | 109.2° |
| O3A | PB | O1B | 101.8° | 98.7° |
| O2B | PB | O3B | 113.9° | 120.9° |
| O2B | PB | O1B | 112.9° | 108.5° |
| O3B | PB | O1B | 115.5° | 108.4° |
| PB | O1B | H1B | 109.5° | 118.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C8 | C9 | C2 | 177.7° | 179.5° |
| O8 | C8 | C2 | N3 | 71.4° | 89.6° |
| O8 | C8 | C2 | S1 | 110.7° | 90.5° |
| O8 | C8 | C9 | C10 | 1.6° | 0.5° |
| O8 | C8 | C9 | H9 | 178.4° | 179.5° |
| C9 | C8 | C2 | N3 | 106.4° | 90.0° |
| C9 | C8 | C2 | S1 | 71.6° | 89.9° |
| C8 | C9 | C10 | O10 | 57.9° | 120.4° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H101 | 177.9° | 0.0° |
| C8 | C9 | C10 | H102 | 57.2° | 121.5° |
| C9 | C8 | O8 | HO8 | 108.7° | 46.1° |
| C8 | C2 | S1 | C5 | 178.7° | 179.9° |
| C8 | C2 | N3 | C4 | 178.3° | 179.9° |
| C8 | C2 | N3 | S1 | 178.0° | 179.9° |
| C8 | C2 | N3 | C7, | 2.2° | 0.0° |
| C2 | C8 | C9 | C10 | 179.3° | 180.0° |
| C2 | C8 | C9 | H9 | 0.7° | 0.0° |
| C2 | C8 | O8 | HO8 | 73.6° | 133.4° |
| C4 | C5 | S1 | C6 | 179.2° | 179.9° |
| C5 | C4 | N3 | CM4 | 179.8° | 180.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C5 | C4 | N3 | C7, | 179.5° | 180.0° |
| C4 | C5 | S1 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H61 | 90.4° | 32.4° |
| C4 | C5 | C6 | H62 | 31.7° | 148.7° |
| C4 | C5 | C6 | C7 | 149.6° | 90.0° |
| C5 | C4 | CM4 | HM41 | 97.0° | 22.3° |
| C5 | C4 | CM4 | HM42 | 23.0° | 142.7° |
| C5 | C4 | CM4 | HM43 | 143.0° | 98.2° |
| S1 | C5 | C4 | N3 | 0.3° | 0.0° |
| S1 | C5 | C4 | CM4 | 179.9° | 179.9° |
| C5 | S1 | C2 | N3 | 0.4° | 0.0° |
| S1 | C5 | C6 | H61 | 88.6° | 147.5° |
| S1 | C5 | C6 | H62 | 149.2° | 31.2° |
| S1 | C5 | C6 | C7 | 31.4° | 90.1° |
| C6 | C5 | C4 | N3 | 179.5° | 179.9° |
| C6 | C5 | C4 | CM4 | 0.8° | 0.0° |
| C6 | C5 | S1 | C2 | 179.6° | 180.0° |
| C5 | C6 | H61 | H62 | 118.0° | 119.3° |
| C5 | C6 | H61 | C7 | 124.0° | 125.4° |
| C5 | C6 | H62 | C7 | 122.7° | 124.7° |
| C5 | C6 | C7 | H71 | 68.1° | 180.0° |
| C5 | C6 | C7 | H72 | 50.0° | 59.0° |
| C5 | C6 | C7 | O7 | 171.9° | 61.3° |
| C4 | N3 | C2 | C7, | 179.6° | 180.0° |
| C4 | N3 | C2 | S1 | 0.3° | 0.0° |
| C4 | N3 | C7, | H7,1 | 43.6° | 148.6° |
| C4 | N3 | C7, | H7,2 | 164.8° | 31.4° |
| C4 | N3 | C7, | C5, | 76.4° | 90.0° |
| N3 | C4 | CM4 | HM41 | 82.8° | 157.8° |
| N3 | C4 | CM4 | HM42 | 157.2° | 37.3° |
| N3 | C4 | CM4 | HM43 | 37.2° | 81.7° |
| CM4 | C4 | N3 | C2 | 179.8° | 180.0° |
| CM4 | C4 | N3 | C7, | 0.2° | 0.0° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 123.3° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 123.3° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 122.8° |
| C2 | N3 | C7, | H7,1 | 136.8° | 31.4° |
| C2 | N3 | C7, | H7,2 | 15.6° | 148.6° |
| C2 | N3 | C7, | C5, | 103.2° | 90.0° |
| C7, | N3 | C2 | S1 | 179.8° | 180.0° |
| N3 | C7, | H7,1 | H7,2 | 118.9° | 118.2° |
| N3 | C7, | H7,1 | C5, | 122.2° | 122.1° |
| N3 | C7, | H7,2 | C5, | 121.5° | 122.1° |
| N3 | C7, | C5, | H5, | 43.8° | 56.6° |
| N3 | C7, | C5, | C6, | 129.4° | 60.9° |
| N3 | C7, | C5, | C4, | 51.0° | 176.3° |
| H61 | C6 | H62 | C7 | 118.6° | 115.7° |
| H61 | C6 | C7 | H71 | 171.9° | 56.3° |
| H61 | C6 | C7 | H72 | 70.0° | 177.3° |
| H61 | C6 | C7 | O7 | 51.9° | 62.3° |
| H62 | C6 | C7 | H71 | 49.7° | 57.4° |
| H62 | C6 | C7 | H72 | 167.8° | 63.6° |
| H62 | C6 | C7 | O7 | 70.3° | 176.0° |
| C6 | C7 | H71 | H72 | 122.1° | 122.5° |
| C6 | C7 | H71 | O7 | 115.9° | 119.7° |
| C6 | C7 | H72 | O7 | 117.3° | 120.7° |
| C6 | C7 | O7 | PA | 150.1° | 180.0° |
| O3C | PC | O10 | O1C | 120.5° | 133.3° |
| O3C | PC | O10 | O2C | 120.2° | 112.8° |
| O3C | PC | O1C | O2C | 134.8° | 125.2° |
| O3C | PC | O2C | H2C | 46.3° | 167.1° |
| O3C | PC | O10 | C10 | 29.1° | 180.0° |
| O10 | PC | O1C | O2C | 111.1° | 108.0° |
| O10 | PC | O2C | H2C | 67.4° | 79.9° |
| PC | O10 | C10 | C9 | 151.9° | 180.0° |
| PC | O10 | C10 | H101 | 31.9° | 56.1° |
| PC | O10 | C10 | H102 | 93.0° | 61.2° |
| O1C | PC | O2C | H2C | 178.9° | 35.0° |
| O1C | PC | O10 | C10 | 91.4° | 46.6° |
| O2C | PC | O10 | C10 | 149.3° | 67.2° |
| O10 | C10 | C9 | H101 | 120.0° | 120.4° |
| O10 | C10 | C9 | H102 | 115.1° | 118.1° |
| O10 | C10 | H101 | H102 | 115.9° | 117.2° |
| O10 | C10 | C9 | H9 | 122.1° | 59.6° |
| C9 | C10 | H101 | H102 | 115.9° | 122.1° |
| H101 | C10 | C9 | H9 | 2.1° | 179.9° |
| H102 | C10 | C9 | H9 | 122.7° | 58.4° |
| H7,1 | C7, | H7,2 | C5, | 119.2° | 119.7° |
| H7,1 | C7, | C5, | H5, | 163.8° | 177.6° |
| H7,1 | C7, | C5, | C6, | 9.4° | 60.0° |
| H7,1 | C7, | C5, | C4, | 171.1° | 62.7° |
| H7,2 | C7, | C5, | H5, | 75.0° | 64.3° |
| H7,2 | C7, | C5, | C6, | 111.8° | 178.2° |
| H7,2 | C7, | C5, | C4, | 67.8° | 55.4° |
| C7, | C5, | H5, | C6, | 96.6° | 118.5° |
| C7, | C5, | H5, | C4, | 173.2° | 120.5° |
| C7, | C5, | C6, | C4, | 179.6° | 122.0° |
| C7, | C5, | C4, | N3, | 179.3° | 100.2° |
| C7, | C5, | C4, | N4, | 0.6° | 78.4° |
| C7, | C5, | C6, | N1, | 179.2° | 107.8° |
| C7, | C5, | C6, | H6, | 0.8° | 70.9° |
| H5, | C5, | C6, | C4, | 87.0° | 119.3° |
| H5, | C5, | C4, | N3, | 173.5° | 139.8° |
| H5, | C5, | C4, | N4, | 6.7° | 41.7° |
| H5, | C5, | C6, | N1, | 87.3° | 133.5° |
| H5, | C5, | C6, | H6, | 92.7° | 47.8° |
| C6, | C5, | C4, | N3, | 0.3° | 21.2° |
| C6, | C5, | C4, | N4, | 179.9° | 160.2° |
| C5, | C6, | N1, | C2, | 0.2° | 0.5° |
| C5, | C6, | N1, | H6, | 180.0° | 178.7° |
| C5, | C4, | N3, | N4, | 179.8° | 178.6° |
| C5, | C4, | N4, | H4, | 0.1° | 0.0° |
| C5, | C4, | N3, | C2, | 0.0° | 15.1° |
| C4, | C5, | C6, | N1, | 0.4° | 14.2° |
| C4, | C5, | C6, | H6, | 179.6° | 167.1° |
| N3, | C4, | N4, | H4, | 179.9° | 178.5° |
| C4, | N3, | C2, | N1, | 0.2° | 0.5° |
| C4, | N3, | C2, | CM2 | 179.7° | 179.8° |
| N4, | C4, | N3, | C2, | 179.8° | 166.3° |
| N3, | C2, | N1, | CM2 | 179.9° | 179.3° |
| N3, | C2, | CM2 | HM21 | 23.5° | 57.8° |
| N3, | C2, | CM2 | HM22 | 96.5° | 62.4° |
| N3, | C2, | CM2 | HM23 | 143.5° | 178.0° |
| N3, | C2, | N1, | C6, | 0.1° | 8.3° |
| N1, | C2, | CM2 | HM21 | 156.4° | 121.6° |
| N1, | C2, | CM2 | HM22 | 83.6° | 118.2° |
| N1, | C2, | CM2 | HM23 | 36.4° | 1.4° |
| C2, | N1, | C6, | H6, | 179.8° | 179.2° |
| C2, | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2, | CM2 | HM21 | HM23 | 120.0° | 119.9° |
| C2, | CM2 | HM22 | HM23 | 120.0° | 119.7° |
| CM2 | C2, | N1, | C6, | 179.8° | 172.4° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.4° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 114.5° |
| H71 | C7 | H72 | O7 | 121.3° | 117.2° |
| H71 | C7 | O7 | PA | 30.1° | 59.6° |
| H72 | C7 | O7 | PA | 88.0° | 58.1° |
| C7 | O7 | PA | O1A | 162.2° | 180.0° |
| C7 | O7 | PA | O2A | 32.2° | 46.8° |
| C7 | O7 | PA | O3A | 81.1° | 66.8° |
| O7 | PA | O1A | O2A | 123.7° | 127.0° |
| O7 | PA | O1A | O3A | 109.9° | 107.2° |
| O7 | PA | O2A | O3A | 109.0° | 107.8° |
| O7 | PA | O3A | PB | 45.8° | 60.0° |
| O1A | PA | O2A | O3A | 127.9° | 125.8° |
| O1A | PA | O3A | PB | 67.9° | 52.9° |
| O2A | PA | O3A | PB | 159.7° | 174.5° |
| PA | O3A | PB | O2B | 75.2° | 67.0° |
| PA | O3A | PB | O3B | 45.7° | 66.9° |
| PA | O3A | PB | O1B | 165.9° | 180.0° |
| O3A | PB | O2B | O3B | 114.1° | 127.6° |
| O3A | PB | O2B | O1B | 111.5° | 106.4° |
| O3A | PB | O3B | O1B | 110.3° | 106.5° |
| O3A | PB | O1B | H1B | 117.9° | 78.1° |
| O2B | PB | O3B | O1B | 133.2° | 126.0° |
| O2B | PB | O1B | H1B | 127.1° | 35.4° |
| O3B | PB | O1B | H1B | 6.6° | 168.3° |
