DBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.35Å | 1.38Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.49Å | 1.50Å | |
| C5 | C4 | sing | 1.46Å | 1.51Å | |
| C5 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | O4 | doub | 1.22Å | 1.21Å | |
| C4 | C4A | sing | 1.49Å | 1.46Å | |
| C4A | C7A | doub | 1.40Å | 1.38Å | Aromatic |
| C4A | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C7A | S1 | sing | 1.78Å | 1.73Å | Aromatic |
| C7A | C7 | sing | 1.45Å | 1.43Å | |
| S1 | C2 | sing | 1.74Å | 1.73Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | doub | 1.22Å | 1.21Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| 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 | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O6 | HO6 | 122.3° | 106.8° |
| O6 | C6 | C5 | 122.3° | 120.3° |
| O6 | C6 | C7 | 116.4° | 120.4° |
| C5 | C6 | C7 | 121.2° | 119.3° |
| C6 | C5 | C4 | 122.1° | 121.5° |
| C6 | C5 | C8 | 124.1° | 119.2° |
| C6 | C7 | C7A | 116.4° | 119.5° |
| C6 | C7 | O7 | 117.2° | 120.3° |
| C4 | C5 | C8 | 113.9° | 119.3° |
| C5 | C4 | O4 | 120.6° | 119.6° |
| C5 | C4 | C4A | 115.6° | 120.8° |
| C5 | C8 | C9 | 114.4° | 109.4° |
| C5 | C8 | H81 | 110.4° | 109.5° |
| C5 | C8 | H82 | 110.4° | 109.5° |
| O4 | C4 | C4A | 123.8° | 119.7° |
| C4 | C4A | C7A | 121.8° | 116.4° |
| C4 | C4A | N3 | 124.2° | 128.5° |
| C7A | C4A | N3 | 114.1° | 115.0° |
| C4A | C7A | S1 | 112.4° | 102.3° |
| C4A | C7A | C7 | 122.8° | 122.5° |
| C4A | N3 | C2 | 109.1° | 122.7° |
| S1 | C7A | C7 | 124.8° | 135.2° |
| C7A | S1 | C2 | 87.2° | 97.2° |
| C7A | C7 | O7 | 126.4° | 120.2° |
| S1 | C2 | N3 | 117.2° | 102.8° |
| S1 | C2 | H2 | 132.9° | 128.6° |
| N3 | C2 | H2 | 109.8° | 128.6° |
| C9 | C8 | H81 | 110.4° | 109.5° |
| C9 | C8 | H82 | 110.4° | 109.5° |
| C8 | C9 | C10 | 107.5° | 109.5° |
| C8 | C9 | H91 | 112.9° | 109.5° |
| C8 | C9 | H92 | 113.0° | 109.5° |
| H81 | C8 | H82 | 99.9° | 109.4° |
| C10 | C9 | H91 | 112.9° | 109.5° |
| C10 | C9 | H92 | 112.9° | 109.5° |
| C9 | C10 | C11 | 111.1° | 109.5° |
| C9 | C10 | H101 | 111.6° | 109.5° |
| C9 | C10 | H102 | 111.6° | 109.5° |
| H91 | C9 | H92 | 97.5° | 109.5° |
| C11 | C10 | H101 | 111.6° | 109.4° |
| C11 | C10 | H102 | 111.6° | 109.5° |
| C10 | C11 | C12 | 110.1° | 109.6° |
| C10 | C11 | H111 | 112.0° | 109.4° |
| C10 | C11 | H112 | 112.0° | 109.5° |
| H101 | C10 | H102 | 98.8° | 109.4° |
| C12 | C11 | H111 | 112.0° | 109.5° |
| C12 | C11 | H112 | 112.0° | 109.5° |
| C11 | C12 | C13 | 109.9° | 109.5° |
| C11 | C12 | H121 | 112.0° | 109.5° |
| C11 | C12 | H122 | 112.0° | 109.5° |
| H111 | C11 | H112 | 98.4° | 109.4° |
| C13 | C12 | H121 | 112.1° | 109.4° |
| C13 | C12 | H122 | 112.1° | 109.5° |
| C12 | C13 | C14 | 111.1° | 109.5° |
| C12 | C13 | H131 | 111.6° | 109.5° |
| C12 | C13 | H132 | 111.6° | 109.5° |
| H121 | C12 | H122 | 98.4° | 109.4° |
| C14 | C13 | H131 | 111.6° | 109.5° |
| C14 | C13 | H132 | 111.6° | 109.5° |
| C13 | C14 | H141 | 111.1° | 109.4° |
| C13 | C14 | H142 | 111.6° | 109.4° |
| C13 | C14 | H143 | 111.6° | 109.5° |
| H131 | C13 | H132 | 98.7° | 109.4° |
| H141 | C14 | H142 | 111.7° | 109.5° |
| H141 | C14 | H143 | 111.6° | 109.4° |
| H142 | C14 | H143 | 98.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | C7 | 179.9° | 180.0° |
| O6 | C6 | C5 | C4 | 179.9° | 179.7° |
| O6 | C6 | C5 | C8 | 0.6° | 0.0° |
| O6 | C6 | C7 | C7A | 179.8° | 180.0° |
| O6 | C6 | C7 | O7 | 0.1° | 0.0° |
| HO6 | O6 | C6 | C5 | 180.0° | 179.9° |
| HO6 | O6 | C6 | C7 | 0.1° | 0.1° |
| C6 | C5 | C4 | C8 | 179.6° | 179.7° |
| C6 | C5 | C4 | O4 | 180.0° | 179.7° |
| C6 | C5 | C4 | C4A | 0.3° | 0.6° |
| C5 | C6 | C7 | C7A | 0.0° | 0.0° |
| C5 | C6 | C7 | O7 | 180.0° | 180.0° |
| C6 | C5 | C8 | C9 | 70.4° | 90.0° |
| C6 | C5 | C8 | H81 | 54.9° | 30.0° |
| C6 | C5 | C8 | H82 | 164.4° | 150.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.3° |
| C7 | C6 | C5 | C8 | 179.5° | 179.9° |
| C6 | C7 | C7A | C4A | 0.4° | 0.0° |
| C6 | C7 | C7A | S1 | 180.0° | 180.0° |
| C6 | C7 | C7A | O7 | 179.9° | 180.0° |
| C5 | C4 | O4 | C4A | 179.7° | 179.7° |
| C5 | C4 | C4A | C7A | 0.6° | 0.5° |
| C5 | C4 | C4A | N3 | 180.0° | 179.8° |
| C4 | C5 | C8 | C9 | 110.0° | 90.3° |
| C4 | C5 | C8 | H81 | 124.7° | 149.7° |
| C4 | C5 | C8 | H82 | 15.2° | 29.7° |
| C8 | C5 | C4 | O4 | 0.4° | 0.0° |
| C8 | C5 | C4 | C4A | 179.3° | 179.8° |
| C5 | C8 | C9 | H81 | 125.3° | 120.0° |
| C5 | C8 | C9 | H82 | 125.2° | 120.0° |
| C5 | C8 | H81 | H82 | 116.3° | 120.0° |
| C5 | C8 | C9 | C10 | 171.4° | 180.0° |
| C5 | C8 | C9 | H91 | 63.3° | 60.0° |
| C5 | C8 | C9 | H92 | 46.1° | 60.0° |
| O4 | C4 | C4A | C7A | 179.7° | 179.7° |
| O4 | C4 | C4A | N3 | 0.3° | 0.1° |
| C4 | C4A | C7A | N3 | 179.5° | 179.7° |
| C4 | C4A | C7A | S1 | 179.6° | 179.7° |
| C4 | C4A | C7A | C7 | 0.7° | 0.3° |
| C4 | C4A | N3 | C2 | 179.7° | 179.7° |
| C4A | C7A | S1 | C7 | 179.7° | 180.0° |
| C4A | C7A | S1 | C2 | 0.0° | 0.0° |
| C7A | C4A | N3 | C2 | 0.2° | 0.0° |
| C4A | C7A | C7 | O7 | 179.7° | 180.0° |
| N3 | C4A | C7A | S1 | 0.2° | 0.1° |
| N3 | C4A | C7A | C7 | 179.9° | 179.9° |
| C4A | N3 | C2 | S1 | 0.2° | 0.0° |
| C4A | N3 | C2 | H2 | 179.8° | 179.9° |
| C7A | S1 | C2 | N3 | 0.1° | 0.0° |
| C7A | S1 | C2 | H2 | 179.9° | 180.0° |
| S1 | C7A | C7 | O7 | 0.0° | 0.0° |
| C7 | C7A | S1 | C2 | 179.7° | 180.0° |
| S1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C9 | C8 | H81 | H82 | 116.3° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 118.9° | 120.0° |
| C8 | C9 | C10 | C11 | 107.8° | 180.0° |
| C8 | C9 | C10 | H101 | 127.0° | 60.0° |
| C8 | C9 | C10 | H102 | 17.4° | 60.0° |
| H81 | C8 | C9 | C10 | 46.1° | 60.0° |
| H81 | C8 | C9 | H91 | 171.4° | 180.0° |
| H81 | C8 | C9 | H92 | 79.2° | 60.0° |
| H82 | C8 | C9 | C10 | 63.4° | 60.0° |
| H82 | C8 | C9 | H91 | 61.9° | 60.0° |
| H82 | C8 | C9 | H92 | 171.3° | 180.0° |
| C10 | C9 | H91 | H92 | 118.8° | 120.0° |
| C9 | C10 | C11 | H101 | 125.2° | 120.0° |
| C9 | C10 | C11 | H102 | 125.2° | 120.1° |
| C9 | C10 | H101 | H102 | 117.5° | 120.0° |
| C9 | C10 | C11 | C12 | 175.2° | 180.0° |
| C9 | C10 | C11 | H111 | 59.5° | 60.0° |
| C9 | C10 | C11 | H112 | 49.9° | 59.9° |
| H91 | C9 | C10 | C11 | 17.5° | 60.0° |
| H91 | C9 | C10 | H101 | 107.8° | 180.0° |
| H91 | C9 | C10 | H102 | 142.7° | 60.0° |
| H92 | C9 | C10 | C11 | 126.9° | 60.0° |
| H92 | C9 | C10 | H101 | 1.7° | 60.0° |
| H92 | C9 | C10 | H102 | 107.9° | 180.0° |
| C11 | C10 | H101 | H102 | 117.5° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.1° |
| C10 | C11 | H111 | H112 | 117.9° | 119.9° |
| C10 | C11 | C12 | C13 | 136.7° | 180.0° |
| C10 | C11 | C12 | H121 | 11.5° | 60.0° |
| C10 | C11 | C12 | H122 | 98.0° | 59.9° |
| H101 | C10 | C11 | C12 | 50.0° | 60.0° |
| H101 | C10 | C11 | H111 | 175.3° | 180.0° |
| H101 | C10 | C11 | H112 | 75.3° | 60.1° |
| H102 | C10 | C11 | C12 | 59.6° | 59.9° |
| H102 | C10 | C11 | H111 | 65.7° | 60.1° |
| H102 | C10 | C11 | H112 | 175.2° | NaN° |
| C12 | C11 | H111 | H112 | 117.9° | 120.0° |
| C11 | C12 | C13 | H121 | 125.2° | 120.1° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 118.0° | 120.0° |
| C11 | C12 | C13 | C14 | 169.0° | 180.0° |
| C11 | C12 | C13 | H131 | 43.8° | 60.0° |
| C11 | C12 | C13 | H132 | 65.7° | 60.0° |
| H111 | C11 | C12 | C13 | 98.0° | 60.0° |
| H111 | C11 | C12 | H121 | 136.8° | 180.0° |
| H111 | C11 | C12 | H122 | 27.3° | 60.0° |
| H112 | C11 | C12 | C13 | 11.5° | 60.0° |
| H112 | C11 | C12 | H121 | 113.8° | 60.1° |
| H112 | C11 | C12 | H122 | 136.7° | NaN° |
| C13 | C12 | H121 | H122 | 118.0° | 119.9° |
| C12 | C13 | C14 | H131 | 125.3° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 117.5° | 120.0° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| C12 | C13 | C14 | H142 | 54.7° | 60.0° |
| C12 | C13 | C14 | H143 | 54.8° | 60.0° |
| H121 | C12 | C13 | C14 | 65.7° | 59.9° |
| H121 | C12 | C13 | H131 | 169.0° | 179.9° |
| H121 | C12 | C13 | H132 | 59.6° | 60.1° |
| H122 | C12 | C13 | C14 | 43.8° | 60.0° |
| H122 | C12 | C13 | H131 | 81.5° | 60.1° |
| H122 | C12 | C13 | H132 | 169.1° | 180.0° |
| C14 | C13 | H131 | H132 | 117.5° | 120.0° |
| C13 | C14 | H141 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H143 | 125.2° | 120.0° |
| C13 | C14 | H142 | H143 | 117.5° | 120.0° |
| H131 | C13 | C14 | H141 | 54.7° | 60.0° |
| H131 | C13 | C14 | H142 | 180.0° | 60.0° |
| H131 | C13 | C14 | H143 | 70.5° | 180.0° |
| H132 | C13 | C14 | H141 | 54.7° | 59.9° |
| H132 | C13 | C14 | H142 | 70.6° | 180.0° |
| H132 | C13 | C14 | H143 | 179.9° | 60.0° |
| H141 | C14 | H142 | H143 | 117.5° | 120.0° |
