UHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | S1 | sing | 1.74Å | 1.79Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C4A | sing | 1.49Å | 1.40Å | |
| C7 | C7A | sing | 1.45Å | 1.39Å | |
| C7 | S1 | sing | 1.77Å | 1.78Å | Aromatic |
| C7A | O7 | doub | 1.22Å | 1.21Å | |
| C7A | C6 | sing | 1.49Å | 1.41Å | |
| C6 | O6 | sing | 1.35Å | 1.22Å | |
| C6 | C5 | doub | 1.35Å | 1.41Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4A | O4 | doub | 1.22Å | 1.21Å | |
| C4A | C5 | sing | 1.46Å | 1.41Å | |
| C5 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | S1 | 112.8° | 102.7° |
| N3 | C2 | H2 | 112.2° | 128.6° |
| C2 | N3 | C4 | 111.7° | 122.8° |
| S1 | C2 | H2 | 135.0° | 128.7° |
| C2 | S1 | C7 | 89.0° | 97.3° |
| N3 | C4 | C7 | 116.8° | 114.9° |
| N3 | C4 | C4A | 122.8° | 128.6° |
| C7 | C4 | C4A | 120.3° | 116.4° |
| C4 | C7 | C7A | 120.6° | 122.4° |
| C4 | C7 | S1 | 109.6° | 102.3° |
| C4 | C4A | O4 | 116.8° | 119.6° |
| C4 | C4A | C5 | 120.2° | 120.7° |
| C7A | C7 | S1 | 129.7° | 135.2° |
| C7 | C7A | O7 | 118.0° | 120.3° |
| C7 | C7A | C6 | 119.6° | 119.4° |
| O7 | C7A | C6 | 122.4° | 120.3° |
| C7A | C6 | O6 | 118.1° | 120.4° |
| C7A | C6 | C5 | 120.7° | 119.3° |
| O6 | C6 | C5 | 121.2° | 120.3° |
| C6 | O6 | HO6 | 118.1° | 106.8° |
| C6 | C5 | C4A | 118.3° | 121.6° |
| C6 | C5 | C8 | 118.5° | 119.2° |
| O4 | C4A | C5 | 122.9° | 119.7° |
| C4A | C5 | C8 | 122.8° | 119.2° |
| C5 | C8 | C9 | 117.3° | 109.5° |
| C5 | C8 | H81 | 109.4° | 109.5° |
| C5 | C8 | H82 | 109.4° | 109.5° |
| C9 | C8 | H81 | 109.3° | 109.4° |
| C9 | C8 | H82 | 109.4° | 109.4° |
| C8 | C9 | C10 | 111.9° | 109.5° |
| C8 | C9 | H91 | 111.3° | 109.5° |
| C8 | C9 | H92 | 111.4° | 109.4° |
| H81 | C8 | H82 | 100.8° | 109.5° |
| C10 | C9 | H91 | 111.3° | 109.5° |
| C10 | C9 | H92 | 111.3° | 109.5° |
| C9 | C10 | C11 | 112.8° | 109.5° |
| C9 | C10 | H101 | 111.0° | 109.5° |
| C9 | C10 | H102 | 111.0° | 109.5° |
| H91 | C9 | H92 | 99.0° | 109.5° |
| C11 | C10 | H101 | 111.0° | 109.4° |
| C11 | C10 | H102 | 111.0° | 109.5° |
| C10 | C11 | C12 | 114.4° | 109.5° |
| C10 | C11 | H111 | 110.4° | 109.4° |
| C10 | C11 | H112 | 110.4° | 109.5° |
| H101 | C10 | H102 | 99.3° | 109.5° |
| C12 | C11 | H111 | 110.4° | 109.5° |
| C12 | C11 | H112 | 110.4° | 109.5° |
| C11 | C12 | C13 | 111.8° | 109.5° |
| C11 | C12 | H121 | 111.3° | 109.5° |
| C11 | C12 | H122 | 111.3° | 109.5° |
| H111 | C11 | H112 | 99.8° | 109.4° |
| C13 | C12 | H121 | 111.4° | 109.4° |
| C13 | C12 | H122 | 111.3° | 109.4° |
| C12 | C13 | C14 | 113.3° | 109.5° |
| C12 | C13 | H131 | 110.8° | 109.5° |
| C12 | C13 | H132 | 110.8° | 109.4° |
| H121 | C12 | H122 | 99.0° | 109.5° |
| C14 | C13 | H131 | 110.8° | 109.5° |
| C14 | C13 | H132 | 110.8° | 109.5° |
| C13 | C14 | C15 | 112.8° | 109.5° |
| C13 | C14 | H141 | 110.9° | 109.5° |
| C13 | C14 | H142 | 111.0° | 109.5° |
| H131 | C13 | H132 | 99.6° | 109.5° |
| C15 | C14 | H141 | 111.0° | 109.4° |
| C15 | C14 | H142 | 111.0° | 109.5° |
| C14 | C15 | C16 | 111.2° | 109.5° |
| C14 | C15 | H151 | 111.6° | 109.4° |
| C14 | C15 | H152 | 111.5° | 109.5° |
| H141 | C14 | H142 | 99.3° | 109.5° |
| C16 | C15 | H151 | 111.6° | 109.5° |
| C16 | C15 | H152 | 111.6° | 109.5° |
| C15 | C16 | C17 | 112.5° | 109.5° |
| C15 | C16 | H161 | 111.1° | 109.5° |
| C15 | C16 | H162 | 111.1° | 109.5° |
| H151 | C15 | H152 | 98.8° | 109.4° |
| C17 | C16 | H161 | 111.1° | 109.4° |
| C17 | C16 | H162 | 111.1° | 109.4° |
| C16 | C17 | C18 | 113.7° | 109.5° |
| C16 | C17 | H171 | 110.7° | 109.5° |
| C16 | C17 | H172 | 110.7° | 109.4° |
| H161 | C16 | H162 | 99.2° | 109.5° |
| C18 | C17 | H171 | 110.6° | 109.5° |
| C18 | C17 | H172 | 110.6° | 109.5° |
| C17 | C18 | H181 | 113.8° | 109.5° |
| C17 | C18 | H182 | 110.7° | 109.5° |
| C17 | C18 | H183 | 110.7° | 109.5° |
| H171 | C17 | H172 | 99.7° | 109.5° |
| H181 | C18 | H182 | 110.6° | 109.5° |
| H181 | C18 | H183 | 110.6° | 109.5° |
| H182 | C18 | H183 | 99.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | S1 | H2 | 179.9° | 180.0° |
| C2 | N3 | C4 | C7 | 0.4° | 0.1° |
| C2 | N3 | C4 | C4A | 179.7° | 179.7° |
| N3 | C2 | S1 | C7 | 0.7° | 0.0° |
| S1 | C2 | N3 | C4 | 0.3° | 0.1° |
| C2 | S1 | C7 | C4 | 0.9° | 0.0° |
| C2 | S1 | C7 | C7A | 177.3° | 180.0° |
| H2 | C2 | N3 | C4 | 179.7° | 180.0° |
| H2 | C2 | S1 | C7 | 179.4° | 180.0° |
| N3 | C4 | C7 | C4A | 179.2° | 179.7° |
| N3 | C4 | C7 | C7A | 177.7° | 180.0° |
| N3 | C4 | C7 | S1 | 1.0° | 0.0° |
| N3 | C4 | C4A | O4 | 0.5° | 0.0° |
| N3 | C4 | C4A | C5 | 176.5° | 179.8° |
| C4 | C7 | C7A | S1 | 176.1° | 179.9° |
| C4 | C7 | C7A | O7 | 179.0° | 180.0° |
| C4 | C7 | C7A | C6 | 2.4° | 0.0° |
| C7 | C4 | C4A | O4 | 178.7° | 179.7° |
| C7 | C4 | C4A | C5 | 4.3° | 0.5° |
| C4A | C4 | C7 | C7A | 3.0° | 0.3° |
| C4A | C4 | C7 | S1 | 179.8° | 179.8° |
| C4 | C4A | C5 | C6 | 5.0° | 0.5° |
| C4 | C4A | O4 | C5 | 176.8° | 179.8° |
| C4 | C4A | C5 | C8 | 178.3° | 179.7° |
| C7 | C7A | O7 | C6 | 178.6° | 180.0° |
| C7 | C7A | C6 | O6 | 178.2° | 179.9° |
| C7 | C7A | C6 | C5 | 3.1° | 0.0° |
| S1 | C7 | C7A | O7 | 2.9° | 0.0° |
| S1 | C7 | C7A | C6 | 178.4° | 180.0° |
| O7 | C7A | C6 | O6 | 0.3° | 0.0° |
| O7 | C7A | C6 | C5 | 178.3° | 180.0° |
| C7A | C6 | O6 | C5 | 178.6° | 180.0° |
| C7A | C6 | O6 | HO6 | 180.0° | 0.0° |
| C7A | C6 | C5 | C4A | 4.4° | 0.2° |
| C7A | C6 | C5 | C8 | 178.0° | 180.0° |
| O6 | C6 | C5 | C4A | 177.0° | 179.7° |
| O6 | C6 | C5 | C8 | 3.4° | 0.0° |
| C5 | C6 | O6 | HO6 | 1.4° | 180.0° |
| C6 | C5 | C4A | O4 | 178.3° | 179.7° |
| C6 | C5 | C4A | C8 | 173.3° | 179.7° |
| C6 | C5 | C8 | C9 | 125.2° | 95.0° |
| C6 | C5 | C8 | H81 | 109.6° | 25.0° |
| C6 | C5 | C8 | H82 | 0.1° | 145.1° |
| O4 | C4A | C5 | C8 | 5.0° | 0.0° |
| C4A | C5 | C8 | C9 | 61.5° | 85.3° |
| C4A | C5 | C8 | H81 | 63.7° | 154.8° |
| C4A | C5 | C8 | H82 | 173.2° | 34.7° |
| C5 | C8 | C9 | H81 | 125.3° | 120.0° |
| C5 | C8 | C9 | H82 | 125.3° | 120.0° |
| C5 | C8 | H81 | H82 | 115.1° | 120.1° |
| C5 | C8 | C9 | C10 | 177.9° | 180.0° |
| C5 | C8 | C9 | H91 | 52.6° | 60.0° |
| C5 | C8 | C9 | H92 | 56.8° | 60.0° |
| C9 | C8 | H81 | H82 | 115.1° | 119.9° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.2° | 120.0° |
| C8 | C9 | C10 | C11 | 119.1° | 180.0° |
| C8 | C9 | C10 | H101 | 6.2° | 60.0° |
| C8 | C9 | C10 | H102 | 115.7° | 60.0° |
| H81 | C8 | C9 | C10 | 56.8° | 60.0° |
| H81 | C8 | C9 | H91 | 177.9° | 180.0° |
| H81 | C8 | C9 | H92 | 68.5° | 60.0° |
| H82 | C8 | C9 | C10 | 52.6° | 60.0° |
| H82 | C8 | C9 | H91 | 72.6° | 60.0° |
| H82 | C8 | C9 | H92 | 177.9° | 180.0° |
| C10 | C9 | H91 | H92 | 117.2° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.3° | 120.1° |
| C9 | C10 | H101 | H102 | 116.8° | 120.1° |
| C9 | C10 | C11 | C12 | 143.9° | 180.0° |
| C9 | C10 | C11 | H111 | 90.8° | 60.0° |
| C9 | C10 | C11 | H112 | 18.6° | 60.0° |
| H91 | C9 | C10 | C11 | 115.7° | 60.0° |
| H91 | C9 | C10 | H101 | 119.0° | 180.0° |
| H91 | C9 | C10 | H102 | 9.6° | 60.0° |
| H92 | C9 | C10 | C11 | 6.3° | 60.0° |
| H92 | C9 | C10 | H101 | 131.5° | 59.9° |
| H92 | C9 | C10 | H102 | 119.0° | 180.0° |
| C11 | C10 | H101 | H102 | 116.9° | 119.9° |
| C10 | C11 | C12 | H111 | 125.2° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.1° |
| C10 | C11 | H111 | H112 | 116.2° | 120.0° |
| C10 | C11 | C12 | C13 | 125.4° | 180.0° |
| C10 | C11 | C12 | H121 | 0.1° | 60.1° |
| C10 | C11 | C12 | H122 | 109.3° | 60.0° |
| H101 | C10 | C11 | C12 | 18.7° | 60.0° |
| H101 | C10 | C11 | H111 | 143.9° | 180.0° |
| H101 | C10 | C11 | H112 | 106.6° | 60.0° |
| H102 | C10 | C11 | C12 | 90.8° | 59.9° |
| H102 | C10 | C11 | H111 | 34.4° | 60.1° |
| H102 | C10 | C11 | H112 | 143.9° | 180.0° |
| C12 | C11 | H111 | H112 | 116.3° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 117.2° | 120.1° |
| C11 | C12 | C13 | C14 | 151.5° | NaN° |
| C11 | C12 | C13 | H131 | 26.2° | 60.0° |
| C11 | C12 | C13 | H132 | 83.3° | 60.0° |
| H111 | C11 | C12 | C13 | 109.4° | 60.0° |
| H111 | C11 | C12 | H121 | 125.3° | 180.0° |
| H111 | C11 | C12 | H122 | 15.9° | 60.0° |
| H112 | C11 | C12 | C13 | 0.1° | 60.0° |
| H112 | C11 | C12 | H121 | 125.2° | 60.0° |
| H112 | C11 | C12 | H122 | 125.4° | 179.9° |
| C13 | C12 | H121 | H122 | 117.2° | 119.9° |
| C12 | C13 | C14 | H131 | 125.2° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 116.7° | 120.0° |
| C12 | C13 | C14 | C15 | 136.4° | 180.0° |
| C12 | C13 | C14 | H141 | 11.1° | 60.0° |
| C12 | C13 | C14 | H142 | 98.3° | 60.0° |
| H121 | C12 | C13 | C14 | 83.2° | 60.0° |
| H121 | C12 | C13 | H131 | 151.5° | 180.0° |
| H121 | C12 | C13 | H132 | 42.0° | 60.0° |
| H122 | C12 | C13 | C14 | 26.2° | 60.0° |
| H122 | C12 | C13 | H131 | 99.0° | 60.0° |
| H122 | C12 | C13 | H132 | 151.5° | 180.0° |
| C14 | C13 | H131 | H132 | 116.7° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.1° |
| C13 | C14 | H141 | H142 | 116.8° | 120.1° |
| C13 | C14 | C15 | C16 | 131.8° | 180.0° |
| C13 | C14 | C15 | H151 | 102.9° | 60.0° |
| C13 | C14 | C15 | H152 | 6.5° | 59.9° |
| H131 | C13 | C14 | C15 | 98.4° | 60.0° |
| H131 | C13 | C14 | H141 | 136.3° | 180.0° |
| H131 | C13 | C14 | H142 | 27.0° | 60.0° |
| H132 | C13 | C14 | C15 | 11.2° | 60.0° |
| H132 | C13 | C14 | H141 | 114.1° | 59.9° |
| H132 | C13 | C14 | H142 | 136.5° | 180.0° |
| C15 | C14 | H141 | H142 | 116.9° | 119.9° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.2° | 120.0° |
| C14 | C15 | H151 | H152 | 117.5° | 119.9° |
| C14 | C15 | C16 | C17 | 113.1° | 180.0° |
| C14 | C15 | C16 | H161 | 121.7° | 60.1° |
| C14 | C15 | C16 | H162 | 12.2° | 60.0° |
| H141 | C14 | C15 | C16 | 6.5° | 60.0° |
| H141 | C14 | C15 | H151 | 131.8° | 180.0° |
| H141 | C14 | C15 | H152 | 118.7° | 60.0° |
| H142 | C14 | C15 | C16 | 102.9° | 59.9° |
| H142 | C14 | C15 | H151 | 22.3° | 60.1° |
| H142 | C14 | C15 | H152 | 131.8° | 180.0° |
| C16 | C15 | H151 | H152 | 117.5° | 120.1° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.1° |
| C15 | C16 | H161 | H162 | 117.0° | 120.1° |
| C15 | C16 | C17 | C18 | 92.4° | 180.0° |
| C15 | C16 | C17 | H171 | 32.8° | 60.0° |
| C15 | C16 | C17 | H172 | 142.4° | 60.0° |
| H151 | C15 | C16 | C17 | 12.2° | 60.0° |
| H151 | C15 | C16 | H161 | 113.1° | 180.0° |
| H151 | C15 | C16 | H162 | 137.5° | 60.0° |
| H152 | C15 | C16 | C17 | 121.7° | 60.0° |
| H152 | C15 | C16 | H161 | 3.6° | 60.0° |
| H152 | C15 | C16 | H162 | 113.0° | 180.0° |
| C17 | C16 | H161 | H162 | 116.9° | 119.9° |
| C16 | C17 | C18 | H171 | 125.2° | 120.0° |
| C16 | C17 | C18 | H172 | 125.2° | 119.9° |
| C16 | C17 | H171 | H172 | 116.6° | 119.9° |
| C16 | C17 | C18 | H181 | 180.0° | 60.0° |
| C16 | C17 | C18 | H182 | 54.7° | 180.0° |
| C16 | C17 | C18 | H183 | 54.7° | 60.1° |
| H161 | C16 | C17 | C18 | 142.3° | 60.0° |
| H161 | C16 | C17 | H171 | 92.5° | 180.0° |
| H161 | C16 | C17 | H172 | 17.1° | 60.0° |
| H162 | C16 | C17 | C18 | 32.8° | 60.0° |
| H162 | C16 | C17 | H171 | 158.1° | 60.1° |
| H162 | C16 | C17 | H172 | 92.4° | 180.0° |
| C18 | C17 | H171 | H172 | 116.5° | 120.1° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.1° |
| C17 | C18 | H182 | H183 | 116.5° | 120.0° |
| H171 | C17 | C18 | H181 | 54.8° | 180.0° |
| H171 | C17 | C18 | H182 | 180.0° | 59.9° |
| H171 | C17 | C18 | H183 | 70.5° | 60.0° |
| H172 | C17 | C18 | H181 | 54.8° | 59.9° |
| H172 | C17 | C18 | H182 | 70.5° | 60.1° |
| H172 | C17 | C18 | H183 | 179.9° | 180.0° |
| H181 | C18 | H182 | H183 | 116.5° | 120.0° |
