HNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C8A | sing | 1.51Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | C22 | sing | 1.53Å | 1.53Å | |
| C2 | N41 | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | N1 | sing | 1.22Å | 1.42Å | |
| C4 | C4A | sing | 1.51Å | 1.53Å | |
| C4 | N41 | sing | 1.46Å | 1.47Å | |
| C4 | H41A | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4A | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.48Å | 1.33Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C8A | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O22 | C22 | sing | 1.43Å | 1.43Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C8A | C4A | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | O3 | doub | 1.22Å | 1.42Å | |
| N41 | H41 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 108.3° | 109.5° |
| C2 | C1 | H11 | 110.1° | 109.5° |
| C2 | C1 | H12 | 109.8° | 109.5° |
| C1 | C2 | C22 | 110.6° | 109.6° |
| C1 | C2 | N41 | 110.2° | 108.8° |
| C1 | C2 | H2 | 109.0° | 109.6° |
| C8A | C1 | H11 | 110.1° | 109.5° |
| C8A | C1 | H12 | 109.9° | 109.5° |
| C1 | C8A | C8 | 118.4° | 119.0° |
| C1 | C8A | C4A | 121.8° | 121.0° |
| H11 | C1 | H12 | 108.6° | 109.5° |
| C22 | C2 | N41 | 111.7° | 109.6° |
| C22 | C2 | H2 | 107.4° | 109.6° |
| C2 | C22 | O22 | 109.4° | 109.4° |
| C2 | C22 | H221 | 109.5° | 109.5° |
| C2 | C22 | H222 | 109.5° | 109.5° |
| N41 | C2 | H2 | 107.8° | 109.6° |
| C2 | N41 | C4 | 111.9° | 106.7° |
| C2 | N41 | H41 | 108.7° | 106.8° |
| O2 | N1 | C6 | 120.7° | 120.0° |
| O2 | N1 | O3 | 119.1° | 120.0° |
| C4A | C4 | N41 | 110.7° | 110.9° |
| C4A | C4 | H41A | 108.8° | 109.2° |
| C4A | C4 | H42 | 109.0° | 109.2° |
| C4 | C4A | C5 | 118.2° | 118.8° |
| C4 | C4A | C8A | 122.2° | 121.5° |
| N41 | C4 | H41A | 108.8° | 109.1° |
| N41 | C4 | H42 | 109.1° | 109.2° |
| C4 | N41 | H41 | 108.7° | 106.8° |
| H41A | C4 | H42 | 110.5° | 109.2° |
| C6 | C5 | C4A | 120.8° | 120.3° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C6 | N1 | 120.5° | 120.0° |
| C4A | C5 | H5 | 119.6° | 119.8° |
| C5 | C4A | C8A | 119.6° | 119.7° |
| C7 | C6 | N1 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.2° | 119.8° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| C6 | N1 | O3 | 120.3° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.1° |
| C7 | C8 | C8A | 120.3° | 120.2° |
| C7 | C8 | H8 | 119.8° | 119.9° |
| C8A | C8 | H8 | 119.9° | 119.9° |
| C8 | C8A | C4A | 119.8° | 120.0° |
| C22 | O22 | H22 | 109.5° | 106.8° |
| O22 | C22 | H221 | 109.5° | 109.5° |
| O22 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | H11 | 120.5° | 120.0° |
| C2 | C1 | C8A | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.3° | 120.0° |
| C1 | C2 | C22 | N41 | 123.1° | 119.4° |
| C1 | C2 | C22 | H2 | 118.8° | 120.3° |
| C1 | C2 | N41 | H2 | 118.8° | 119.9° |
| C1 | C2 | N41 | C4 | 70.0° | 74.3° |
| C2 | C1 | C8A | C8 | 159.9° | 164.5° |
| C1 | C2 | C22 | O22 | 163.6° | 175.3° |
| C1 | C2 | C22 | H221 | 43.6° | 55.3° |
| C1 | C2 | C22 | H222 | 76.4° | 64.7° |
| C2 | C1 | C8A | C4A | 19.9° | 15.4° |
| C1 | C2 | N41 | H41 | 50.0° | 171.7° |
| C8A | C1 | H11 | H12 | 120.3° | 120.0° |
| C8A | C1 | C2 | C22 | 176.7° | 171.6° |
| C8A | C1 | C2 | N41 | 52.7° | 51.8° |
| C8A | C1 | C2 | H2 | 65.4° | 68.1° |
| C1 | C8A | C4A | C4 | 0.6° | 0.2° |
| C1 | C8A | C4A | C5 | 180.0° | 179.9° |
| C1 | C8A | C8 | C7 | 179.9° | 179.9° |
| C1 | C8A | C8 | C4A | 179.8° | 180.0° |
| C1 | C8A | C8 | H8 | 0.0° | 0.1° |
| H11 | C1 | C2 | C22 | 62.8° | 68.4° |
| H11 | C1 | C2 | N41 | 173.2° | 171.8° |
| H11 | C1 | C2 | H2 | 55.1° | 51.9° |
| H11 | C1 | C8A | C8 | 39.5° | 44.6° |
| H11 | C1 | C8A | C4A | 140.4° | 135.4° |
| H12 | C1 | C2 | C22 | 56.7° | 51.6° |
| H12 | C1 | C2 | N41 | 67.3° | 68.2° |
| H12 | C1 | C2 | H2 | 174.6° | 171.9° |
| H12 | C1 | C8A | C8 | 80.1° | 75.5° |
| H12 | C1 | C8A | C4A | 100.1° | 104.6° |
| C22 | C2 | N41 | H2 | 117.8° | 120.3° |
| C22 | C2 | N41 | C4 | 166.7° | 165.8° |
| C2 | C22 | O22 | H221 | 120.0° | 120.0° |
| C2 | C22 | O22 | H222 | 120.0° | 120.0° |
| C2 | C22 | O22 | H22 | 136.3° | 180.0° |
| C2 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C2 | N41 | H41 | 73.4° | 51.9° |
| C2 | N41 | C4 | C4A | 46.8° | 56.2° |
| C2 | N41 | C4 | H41 | 120.0° | 114.0° |
| C2 | N41 | C4 | H41A | 72.7° | 64.2° |
| C2 | N41 | C4 | H42 | 166.7° | 176.6° |
| N41 | C2 | C22 | O22 | 73.3° | 65.3° |
| N41 | C2 | C22 | H221 | 166.7° | 174.7° |
| N41 | C2 | C22 | H222 | 46.7° | 54.7° |
| H2 | C2 | N41 | C4 | 48.9° | 45.5° |
| H2 | C2 | C22 | O22 | 44.8° | 55.0° |
| H2 | C2 | C22 | H221 | 75.2° | 65.0° |
| H2 | C2 | C22 | H222 | 164.8° | 175.0° |
| H2 | C2 | N41 | H41 | 168.8° | 68.4° |
| O2 | N1 | C6 | C5 | 3.5° | 180.0° |
| O2 | N1 | C6 | C7 | 179.6° | 0.0° |
| O2 | N1 | C6 | O3 | 179.9° | 180.0° |
| C4A | C4 | N41 | H41A | 119.5° | 120.4° |
| C4A | C4 | N41 | H42 | 120.0° | 120.4° |
| C4A | C4 | H41A | H42 | 119.6° | 119.4° |
| C4 | C4A | C5 | C6 | 179.4° | 179.8° |
| C4 | C4A | C5 | C8A | 179.4° | 179.9° |
| C4 | C4A | C5 | H5 | 0.6° | 0.2° |
| C4 | C4A | C8A | C8 | 179.2° | 179.8° |
| C4A | C4 | N41 | H41 | 73.2° | 170.2° |
| N41 | C4 | H41A | H42 | 119.7° | 119.2° |
| N41 | C4 | C4A | C5 | 167.6° | 159.4° |
| N41 | C4 | C4A | C8A | 13.0° | 20.6° |
| H41A | C4 | C4A | C5 | 72.9° | 80.3° |
| H41A | C4 | C4A | C8A | 106.5° | 99.7° |
| H41A | C4 | N41 | H41 | 167.3° | 49.8° |
| H42 | C4 | C4A | C5 | 47.6° | 39.1° |
| H42 | C4 | C4A | C8A | 133.0° | 141.0° |
| H42 | C4 | N41 | H41 | 46.8° | 69.4° |
| C6 | C5 | C4A | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 176.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C6 | C5 | C4A | C8A | 0.0° | 0.1° |
| C5 | C6 | N1 | O3 | 176.6° | 0.1° |
| C4A | C5 | C6 | C7 | 0.2° | 0.0° |
| C4A | C5 | C6 | N1 | 176.7° | 180.0° |
| C5 | C4A | C8A | C8 | 0.2° | 0.2° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | N1 | 3.3° | 0.0° |
| H5 | C5 | C4A | C8A | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | N1 | O3 | 0.3° | 180.0° |
| N1 | C6 | C7 | C8 | 176.6° | 180.0° |
| N1 | C6 | C7 | H7 | 3.4° | 0.0° |
| C7 | C8 | C8A | H8 | 180.0° | 180.0° |
| C7 | C8 | C8A | C4A | 0.1° | 0.1° |
| H7 | C7 | C8 | C8A | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C8A | C4A | 179.9° | 179.9° |
| O22 | C22 | H221 | H222 | 120.0° | 120.0° |
| H22 | O22 | C22 | H221 | 103.6° | 60.0° |
| H22 | O22 | C22 | H222 | 16.4° | 60.0° |
