TBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O12 | doub | 1.44Å | 1.44Å | |
| S1 | O13 | doub | 1.44Å | 1.44Å | |
| S1 | C2 | sing | 1.81Å | 1.80Å | |
| C2 | C3 | sing | 1.56Å | 1.57Å | |
| C2 | C20 | sing | 1.54Å | 1.54Å | |
| C2 | C14 | sing | 1.56Å | 1.56Å | |
| C3 | N4 | sing | 1.45Å | 1.47Å | |
| C3 | C9 | sing | 1.52Å | 1.52Å | |
| C3 | H3 | sing | 1.10Å | 1.12Å | |
| N4 | C5 | sing | 1.33Å | 1.34Å | |
| N4 | HN4 | sing | 1.02Å | 1.02Å | |
| C5 | C6 | doub | 1.34Å | 1.44Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.11Å | |
| C20 | H202 | sing | 1.10Å | 1.11Å | |
| C20 | H203 | sing | 1.10Å | 1.12Å | |
| C14 | N15 | sing | 1.46Å | 1.47Å | |
| C14 | H141 | sing | 1.10Å | 1.11Å | |
| C14 | H142 | sing | 1.10Å | 1.12Å | |
| N15 | N16 | sing | 1.33Å | 1.33Å | Aromatic |
| N15 | C19 | sing | 1.35Å | 1.33Å | Aromatic |
| N16 | N17 | doub | 1.33Å | 1.31Å | Aromatic |
| N17 | C18 | sing | 1.37Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.35Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C9 | O10 | sing | 1.36Å | 1.25Å | |
| C9 | O11 | doub | 1.22Å | 1.25Å | |
| O10 | H10 | sing | 0.98Å | 0.95Å | |
| C6 | C7 | sing | 1.48Å | 1.52Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | doub | 1.23Å | 1.19Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| HS1 | S1 | sing | 1.33Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S1 | O13 | 119.2° | 123.4° |
| O12 | S1 | C2 | 107.6° | 106.6° |
| O12 | S1 | HS1 | 104.8° | 107.2° |
| O13 | S1 | C2 | 111.9° | 106.6° |
| O13 | S1 | HS1 | 99.8° | 107.1° |
| S1 | C2 | C3 | 111.5° | 107.4° |
| S1 | C2 | C20 | 108.6° | 106.5° |
| S1 | C2 | C14 | 107.3° | 109.7° |
| C2 | S1 | HS1 | 113.3° | 104.4° |
| C3 | C2 | C20 | 110.1° | 109.9° |
| C3 | C2 | C14 | 110.2° | 111.4° |
| C2 | C3 | N4 | 111.5° | 111.2° |
| C2 | C3 | C9 | 112.4° | 113.8° |
| C2 | C3 | H3 | 106.2° | 110.1° |
| C20 | C2 | C14 | 109.0° | 111.8° |
| C2 | C20 | H201 | 108.6° | 111.7° |
| C2 | C20 | H202 | 112.5° | 111.8° |
| C2 | C20 | H203 | 112.5° | 111.0° |
| C2 | C14 | N15 | 112.1° | 116.7° |
| C2 | C14 | H141 | 111.2° | 110.4° |
| C2 | C14 | H142 | 111.2° | 110.7° |
| N4 | C3 | C9 | 110.1° | 107.0° |
| N4 | C3 | H3 | 108.8° | 106.4° |
| C3 | N4 | C5 | 114.8° | 122.3° |
| C3 | N4 | HN4 | 110.3° | 119.2° |
| C9 | C3 | H3 | 107.7° | 108.0° |
| C3 | C9 | O10 | 120.5° | 112.6° |
| C3 | C9 | O11 | 120.0° | 124.8° |
| C5 | N4 | HN4 | 110.3° | 118.5° |
| N4 | C5 | C6 | 122.3° | 127.2° |
| N4 | C5 | H5 | 115.2° | 111.3° |
| C6 | C5 | H5 | 122.5° | 121.4° |
| C5 | C6 | C7 | 122.6° | 119.1° |
| C5 | C6 | H6 | 115.7° | 122.5° |
| H201 | C20 | H202 | 112.6° | 107.7° |
| H201 | C20 | H203 | 112.5° | 108.0° |
| H202 | C20 | H203 | 98.0° | 106.3° |
| N15 | C14 | H141 | 111.2° | 106.0° |
| N15 | C14 | H142 | 111.3° | 106.2° |
| C14 | N15 | N16 | 118.3° | 119.9° |
| C14 | N15 | C19 | 130.3° | 126.9° |
| H141 | C14 | H142 | 99.0° | 106.2° |
| N16 | N15 | C19 | 111.4° | 113.2° |
| N15 | N16 | N17 | 106.1° | 106.4° |
| N15 | C19 | C18 | 105.0° | 102.8° |
| N15 | C19 | H19 | 126.9° | 124.0° |
| N16 | N17 | C18 | 109.3° | 107.9° |
| N17 | C18 | C19 | 108.2° | 109.6° |
| N17 | C18 | H18 | 125.6° | 122.0° |
| C19 | C18 | H18 | 126.2° | 128.4° |
| C18 | C19 | H19 | 128.1° | 133.2° |
| O10 | C9 | O11 | 119.6° | 122.7° |
| C9 | O10 | H10 | 120.5° | 115.5° |
| C7 | C6 | H6 | 121.7° | 118.4° |
| C6 | C7 | O8 | 120.3° | 121.9° |
| C6 | C7 | H7 | 131.7° | 116.3° |
| O8 | C7 | H7 | 108.0° | 121.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S1 | O13 | C2 | 126.8° | 123.7° |
| O12 | S1 | O13 | HS1 | 113.2° | 125.0° |
| O12 | S1 | C2 | HS1 | 115.4° | 113.2° |
| O12 | S1 | C2 | C3 | 74.7° | 55.5° |
| O12 | S1 | C2 | C20 | 46.8° | 173.2° |
| O12 | S1 | C2 | C14 | 164.5° | 65.6° |
| O13 | S1 | C2 | HS1 | 111.8° | 113.2° |
| O13 | S1 | C2 | C3 | 58.0° | 170.9° |
| O13 | S1 | C2 | C20 | 179.6° | 53.2° |
| O13 | S1 | C2 | C14 | 62.7° | 67.9° |
| S1 | C2 | C3 | C20 | 120.7° | 115.5° |
| S1 | C2 | C3 | C14 | 119.0° | 120.1° |
| S1 | C2 | C20 | C14 | 116.6° | 119.8° |
| S1 | C2 | C3 | N4 | 61.4° | 65.4° |
| S1 | C2 | C3 | C9 | 62.7° | 55.5° |
| S1 | C2 | C3 | H3 | 179.7° | 177.0° |
| S1 | C2 | C20 | H201 | 180.0° | 65.5° |
| S1 | C2 | C20 | H202 | 54.8° | 173.8° |
| S1 | C2 | C20 | H203 | 54.7° | 55.2° |
| S1 | C2 | C14 | N15 | 177.0° | 179.1° |
| S1 | C2 | C14 | H141 | 51.7° | 58.0° |
| S1 | C2 | C14 | H142 | 57.7° | 59.3° |
| C3 | C2 | C20 | C14 | 121.0° | 124.2° |
| C2 | C3 | N4 | C9 | 125.5° | 124.8° |
| C2 | C3 | N4 | H3 | 116.7° | 119.9° |
| C2 | C3 | C9 | H3 | 116.6° | 122.6° |
| C2 | C3 | N4 | C5 | 152.6° | 179.8° |
| C2 | C3 | N4 | HN4 | 82.1° | 0.2° |
| C3 | C2 | C20 | H201 | 57.7° | 178.5° |
| C3 | C2 | C20 | H202 | 67.6° | 57.7° |
| C3 | C2 | C20 | H203 | 177.1° | 60.8° |
| C3 | C2 | C14 | N15 | 61.4° | 62.2° |
| C3 | C2 | C14 | H141 | 173.2° | 176.7° |
| C3 | C2 | C14 | H142 | 63.9° | 59.4° |
| C2 | C3 | C9 | O10 | 84.0° | 92.5° |
| C2 | C3 | C9 | O11 | 95.8° | 87.4° |
| C3 | C2 | S1 | HS1 | 169.9° | 57.7° |
| C20 | C2 | C3 | N4 | 177.9° | 179.1° |
| C20 | C2 | C3 | C9 | 58.0° | 60.0° |
| C20 | C2 | C3 | H3 | 59.6° | 61.5° |
| C2 | C20 | H201 | H202 | 125.2° | 123.1° |
| C2 | C20 | H201 | H203 | 125.2° | 122.4° |
| C2 | C20 | H202 | H203 | 118.4° | 121.3° |
| C20 | C2 | C14 | N15 | 59.5° | 61.1° |
| C20 | C2 | C14 | H141 | 65.8° | 60.0° |
| C20 | C2 | C14 | H142 | 175.1° | 177.3° |
| C20 | C2 | S1 | HS1 | 68.6° | 60.0° |
| C14 | C2 | C3 | N4 | 57.6° | 54.7° |
| C14 | C2 | C3 | C9 | 178.3° | 175.6° |
| C14 | C2 | C3 | H3 | 60.7° | 62.9° |
| C14 | C2 | C20 | H201 | 63.4° | 54.4° |
| C14 | C2 | C20 | H202 | 171.4° | 66.4° |
| C14 | C2 | C20 | H203 | 61.9° | 175.0° |
| C2 | C14 | N15 | H141 | 125.3° | 123.4° |
| C2 | C14 | N15 | H142 | 125.3° | 123.9° |
| C2 | C14 | H141 | H142 | 117.1° | 120.0° |
| C2 | C14 | N15 | N16 | 90.2° | 90.3° |
| C2 | C14 | N15 | C19 | 91.5° | 90.0° |
| C14 | C2 | S1 | HS1 | 49.1° | 178.9° |
| N4 | C3 | C9 | H3 | 118.5° | 114.2° |
| C3 | N4 | C5 | HN4 | 125.3° | 180.0° |
| C3 | N4 | C5 | C6 | 176.8° | 180.0° |
| C3 | N4 | C5 | H5 | 3.2° | 0.0° |
| N4 | C3 | C9 | O10 | 40.9° | 144.3° |
| N4 | C3 | C9 | O11 | 139.3° | 35.9° |
| C9 | C3 | N4 | C5 | 82.0° | 55.3° |
| C9 | C3 | N4 | HN4 | 43.3° | 124.7° |
| C3 | C9 | O10 | O11 | 179.8° | 179.9° |
| C3 | C9 | O10 | H10 | 179.9° | 179.9° |
| H3 | C3 | N4 | C5 | 35.8° | 60.0° |
| H3 | C3 | N4 | HN4 | 161.2° | 120.0° |
| H3 | C3 | C9 | O10 | 159.4° | 30.1° |
| H3 | C3 | C9 | O11 | 20.8° | 150.0° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | C7 | 0.2° | 0.0° |
| N4 | C5 | C6 | H6 | 179.9° | 180.0° |
| HN4 | N4 | C5 | C6 | 51.5° | 0.0° |
| HN4 | N4 | C5 | H5 | 128.5° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | O8 | 25.4° | 180.0° |
| C5 | C6 | C7 | H7 | 154.6° | 0.0° |
| H5 | C5 | C6 | C7 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H201 | C20 | H202 | H203 | 118.5° | 115.6° |
| N15 | C14 | H141 | H142 | 117.1° | 112.7° |
| C14 | N15 | N16 | C19 | 178.5° | 179.7° |
| C14 | N15 | N16 | N17 | 178.6° | 179.8° |
| C14 | N15 | C19 | C18 | 178.3° | 179.9° |
| C14 | N15 | C19 | H19 | 1.7° | 0.1° |
| H141 | C14 | N15 | N16 | 35.1° | 146.4° |
| H141 | C14 | N15 | C19 | 143.2° | 33.4° |
| H142 | C14 | N15 | N16 | 144.4° | 33.7° |
| H142 | C14 | N15 | C19 | 33.8° | 146.0° |
| N15 | N16 | N17 | C18 | 0.0° | 0.0° |
| N16 | N15 | C19 | C18 | 0.0° | 0.1° |
| N16 | N15 | C19 | H19 | 180.0° | 179.9° |
| C19 | N15 | N16 | N17 | 0.0° | 0.1° |
| N15 | C19 | C18 | N17 | 0.0° | 0.1° |
| N15 | C19 | C18 | H19 | 180.0° | 180.0° |
| N15 | C19 | C18 | H18 | 180.0° | 179.9° |
| N16 | N17 | C18 | C19 | 0.0° | 0.1° |
| N16 | N17 | C18 | H18 | 180.0° | 179.9° |
| N17 | C18 | C19 | H18 | 180.0° | 179.8° |
| N17 | C18 | C19 | H19 | 180.0° | 179.9° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| O11 | C9 | O10 | H10 | 0.2° | 0.0° |
| C6 | C7 | O8 | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | O8 | 154.6° | 0.0° |
| H6 | C6 | C7 | H7 | 25.4° | 180.0° |
