TUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | P | sing | 1.61Å | 1.57Å | |
| P | O3 | doub | 1.48Å | 1.47Å | |
| P | N | sing | 1.68Å | 1.77Å | |
| P | OXT | sing | 1.61Å | 1.65Å | |
| N | C3 | sing | 1.47Å | 1.45Å | |
| N | C5 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.58Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O2 | 110.7° | 109.5° |
| C1 | C2 | H21C | 109.5° | 109.5° |
| C1 | C2 | H22C | 109.5° | 109.4° |
| C1 | C2 | H23C | 109.5° | 109.5° |
| C2 | C1 | H11C | 109.1° | 109.5° |
| C2 | C1 | H12C | 108.8° | 109.5° |
| C1 | O2 | P | 123.2° | 123.0° |
| O2 | C1 | H11C | 109.1° | 109.4° |
| O2 | C1 | H12C | 108.8° | 109.4° |
| O2 | P | O3 | 115.1° | 109.4° |
| O2 | P | N | 108.0° | 109.5° |
| O2 | P | OXT | 103.0° | 109.5° |
| O3 | P | N | 116.6° | 109.4° |
| O3 | P | OXT | 109.6° | 109.5° |
| N | P | OXT | 103.0° | 109.5° |
| P | N | C3 | 115.6° | 111.0° |
| P | N | C5 | 109.5° | 111.0° |
| P | OXT | HXT | 109.5° | 114.0° |
| C3 | N | C5 | 109.1° | 111.0° |
| N | C3 | C4 | 110.4° | 109.5° |
| N | C3 | H31C | 109.2° | 109.5° |
| N | C3 | H32C | 109.0° | 109.5° |
| N | C5 | C6 | 108.6° | 109.5° |
| N | C5 | H51C | 109.7° | 109.4° |
| N | C5 | H52C | 109.9° | 109.5° |
| C4 | C3 | H31C | 109.2° | 109.5° |
| C4 | C3 | H32C | 109.0° | 109.5° |
| C3 | C4 | H41C | 109.5° | 109.5° |
| C3 | C4 | H42C | 109.5° | 109.5° |
| C3 | C4 | H43C | 109.5° | 109.4° |
| C6 | C5 | H51C | 109.8° | 109.5° |
| C6 | C5 | H52C | 110.0° | 109.4° |
| C5 | C6 | H61C | 109.5° | 109.5° |
| C5 | C6 | H62C | 109.5° | 109.4° |
| C5 | C6 | H63C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.5° |
| H11C | C1 | H12C | 110.5° | 109.5° |
| H31C | C3 | H32C | 110.2° | 109.4° |
| H51C | C5 | H52C | 108.8° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.4° | 109.4° |
| H42C | C4 | H43C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.4° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O2 | H11C | 120.0° | 120.0° |
| C2 | C1 | O2 | H12C | 119.5° | 120.0° |
| C2 | C1 | O2 | P | 102.1° | 180.0° |
| C1 | C2 | H21C | H22C | 120.0° | 120.0° |
| C1 | C2 | H21C | H23C | 120.0° | 120.0° |
| C1 | C2 | H22C | H23C | 120.0° | 120.0° |
| C2 | C1 | H11C | H12C | 119.5° | 120.0° |
| C1 | O2 | P | O3 | 31.4° | 50.0° |
| C1 | O2 | P | N | 163.7° | 70.0° |
| C1 | O2 | P | OXT | 87.8° | 170.0° |
| O2 | C1 | C2 | H21C | 5.2° | 180.0° |
| O2 | C1 | C2 | H22C | 114.8° | 60.0° |
| O2 | C1 | C2 | H23C | 125.2° | 60.0° |
| O2 | C1 | H11C | H12C | 119.5° | 120.0° |
| O2 | P | O3 | N | 128.1° | 120.0° |
| O2 | P | O3 | OXT | 115.5° | 120.0° |
| O2 | P | N | OXT | 108.5° | 120.1° |
| O2 | P | N | C3 | 129.7° | 180.0° |
| O2 | P | N | C5 | 5.9° | 56.1° |
| P | O2 | C1 | H11C | 137.9° | 60.0° |
| P | O2 | C1 | H12C | 17.4° | 60.0° |
| O2 | P | OXT | HXT | 70.8° | 60.0° |
| O3 | P | N | OXT | 120.0° | 120.0° |
| O3 | P | N | C3 | 1.8° | 60.0° |
| O3 | P | N | C5 | 125.6° | 176.0° |
| O3 | P | OXT | HXT | 166.2° | 180.0° |
| P | N | C3 | C5 | 124.0° | 123.9° |
| P | N | C3 | C4 | 150.8° | 140.0° |
| P | N | C5 | C6 | 31.6° | 145.0° |
| N | P | OXT | HXT | 41.5° | 60.1° |
| P | N | C3 | H31C | 30.8° | 20.0° |
| P | N | C3 | H32C | 89.6° | 100.0° |
| P | N | C5 | H51C | 151.6° | 95.0° |
| P | N | C5 | H52C | 88.7° | 25.0° |
| OXT | P | N | C3 | 121.8° | 60.0° |
| OXT | P | N | C5 | 114.4° | 64.0° |
| N | C3 | C4 | H31C | 120.0° | 120.1° |
| N | C3 | C4 | H32C | 119.6° | 120.0° |
| C3 | N | C5 | C6 | 95.8° | 91.0° |
| N | C3 | H31C | H32C | 119.6° | 120.0° |
| C3 | N | C5 | H51C | 24.2° | 29.0° |
| C3 | N | C5 | H52C | 143.8° | 149.0° |
| N | C3 | C4 | H41C | 123.5° | 180.0° |
| N | C3 | C4 | H42C | 116.4° | 60.0° |
| N | C3 | C4 | H43C | 3.6° | 60.1° |
| C5 | N | C3 | C4 | 26.8° | 96.0° |
| N | C5 | C6 | H51C | 120.0° | 120.0° |
| N | C5 | C6 | H52C | 120.3° | 120.0° |
| C5 | N | C3 | H31C | 93.2° | 143.9° |
| C5 | N | C3 | H32C | 146.4° | 24.0° |
| N | C5 | H51C | H52C | 120.3° | 120.0° |
| N | C5 | C6 | H61C | 125.5° | 60.0° |
| N | C5 | C6 | H62C | 5.5° | 60.0° |
| N | C5 | C6 | H63C | 114.5° | 180.0° |
| C4 | C3 | H31C | H32C | 119.6° | 120.0° |
| C3 | C4 | H41C | H42C | 120.0° | 120.1° |
| C3 | C4 | H41C | H43C | 120.0° | 119.9° |
| C3 | C4 | H42C | H43C | 120.0° | 120.0° |
| C6 | C5 | H51C | H52C | 120.4° | 120.0° |
| C5 | C6 | H61C | H62C | 120.0° | 120.0° |
| C5 | C6 | H61C | H63C | 120.0° | 120.0° |
| C5 | C6 | H62C | H63C | 120.0° | 120.0° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| H21C | C2 | C1 | H11C | 114.8° | 60.0° |
| H21C | C2 | C1 | H12C | 124.7° | 60.0° |
| H22C | C2 | C1 | H11C | 125.2° | 60.0° |
| H22C | C2 | C1 | H12C | 4.7° | 180.0° |
| H23C | C2 | C1 | H11C | 5.2° | 180.0° |
| H23C | C2 | C1 | H12C | 115.3° | 60.0° |
| H31C | C3 | C4 | H41C | 3.5° | 59.9° |
| H31C | C3 | C4 | H42C | 123.5° | 179.9° |
| H31C | C3 | C4 | H43C | 116.4° | 60.0° |
| H32C | C3 | C4 | H41C | 116.8° | 60.0° |
| H32C | C3 | C4 | H42C | 3.2° | 60.0° |
| H32C | C3 | C4 | H43C | 123.2° | 180.0° |
| H51C | C5 | C6 | H61C | 114.5° | 180.0° |
| H51C | C5 | C6 | H62C | 125.5° | 60.0° |
| H51C | C5 | C6 | H63C | 5.5° | 60.0° |
| H52C | C5 | C6 | H61C | 5.2° | 60.0° |
| H52C | C5 | C6 | H62C | 114.8° | 180.0° |
| H52C | C5 | C6 | H63C | 125.2° | 60.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
