TBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.37Å | 1.33Å | Aromatic |
| C18 | N15 | sing | 1.35Å | 1.33Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | N17 | sing | 1.37Å | 1.33Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| N17 | N16 | doub | 1.33Å | 1.23Å | Aromatic |
| N16 | N15 | sing | 1.33Å | 1.36Å | Aromatic |
| N15 | C14 | sing | 1.46Å | 1.47Å | |
| C14 | C2 | sing | 1.56Å | 1.54Å | |
| C14 | H141 | sing | 1.10Å | 1.11Å | |
| C14 | H142 | sing | 1.10Å | 1.11Å | |
| C2 | S1 | sing | 1.81Å | 1.84Å | |
| C2 | C20 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.56Å | 1.54Å | |
| S1 | O12 | doub | 1.44Å | 1.50Å | |
| S1 | O13 | doub | 1.44Å | 1.50Å | |
| C20 | H201 | sing | 1.10Å | 1.12Å | |
| C20 | H202 | sing | 1.10Å | 1.11Å | |
| C20 | H203 | sing | 1.10Å | 1.12Å | |
| C3 | C9 | sing | 1.52Å | 1.53Å | |
| C3 | N4 | sing | 1.45Å | 1.48Å | |
| C3 | H3 | sing | 1.10Å | 1.12Å | |
| C9 | O11 | doub | 1.23Å | 1.23Å | |
| C9 | O10 | sing | 1.36Å | 1.23Å | |
| O10 | H10 | sing | 0.98Å | 0.95Å | |
| N4 | C5 | sing | 1.32Å | 1.34Å | |
| N4 | HN4 | sing | 1.02Å | 1.02Å | |
| C5 | C6 | doub | 1.34Å | 1.39Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.48Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | H77 | 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) |
| C19 | C18 | N15 | 104.9° | 102.8° |
| C19 | C18 | H18 | 127.6° | 133.2° |
| C18 | C19 | N17 | 108.7° | 109.7° |
| C18 | C19 | H19 | 125.6° | 128.3° |
| N15 | C18 | H18 | 127.6° | 124.0° |
| C18 | N15 | N16 | 108.5° | 113.2° |
| C18 | N15 | C14 | 127.0° | 126.9° |
| N17 | C19 | H19 | 125.7° | 122.0° |
| C19 | N17 | N16 | 110.1° | 107.9° |
| N17 | N16 | N15 | 107.9° | 106.5° |
| N16 | N15 | C14 | 124.4° | 119.9° |
| N15 | C14 | C2 | 116.5° | 116.8° |
| N15 | C14 | H141 | 109.7° | 106.0° |
| N15 | C14 | H142 | 109.6° | 106.3° |
| C2 | C14 | H141 | 109.7° | 110.4° |
| C2 | C14 | H142 | 109.7° | 110.6° |
| C14 | C2 | S1 | 107.6° | 109.7° |
| C14 | C2 | C20 | 108.2° | 111.7° |
| C14 | C2 | C3 | 111.1° | 111.4° |
| H141 | C14 | H142 | 100.5° | 106.2° |
| S1 | C2 | C20 | 108.6° | 106.5° |
| S1 | C2 | C3 | 110.0° | 107.4° |
| C2 | S1 | O12 | 102.2° | 106.6° |
| C2 | S1 | O13 | 103.8° | 106.6° |
| C2 | S1 | HS1 | 116.5° | 104.5° |
| C20 | C2 | C3 | 111.2° | 109.9° |
| C2 | C20 | H201 | 108.2° | 111.7° |
| C2 | C20 | H202 | 112.7° | 111.8° |
| C2 | C20 | H203 | 112.7° | 110.9° |
| C2 | C3 | C9 | 116.8° | 113.8° |
| C2 | C3 | N4 | 112.5° | 111.2° |
| C2 | C3 | H3 | 101.3° | 110.2° |
| O12 | S1 | O13 | 106.8° | 123.3° |
| O12 | S1 | HS1 | 113.9° | 107.1° |
| O13 | S1 | HS1 | 112.5° | 107.1° |
| H201 | C20 | H202 | 112.7° | 107.8° |
| H201 | C20 | H203 | 112.6° | 108.0° |
| H202 | C20 | H203 | 97.7° | 106.3° |
| C9 | C3 | N4 | 107.8° | 107.0° |
| C9 | C3 | H3 | 106.6° | 108.0° |
| C3 | C9 | O11 | 119.2° | 124.8° |
| C3 | C9 | O10 | 121.1° | 112.6° |
| N4 | C3 | H3 | 111.6° | 106.3° |
| C3 | N4 | C5 | 121.9° | 122.4° |
| C3 | N4 | HN4 | 107.7° | 119.1° |
| O11 | C9 | O10 | 119.5° | 122.6° |
| C9 | O10 | H10 | 121.0° | 115.6° |
| C5 | N4 | HN4 | 107.8° | 118.5° |
| N4 | C5 | C6 | 129.3° | 127.2° |
| N4 | C5 | H5 | 112.8° | 111.3° |
| C6 | C5 | H5 | 117.9° | 121.5° |
| C5 | C6 | C7 | 121.1° | 119.1° |
| C5 | C6 | H6 | 119.6° | 122.5° |
| C7 | C6 | H6 | 119.3° | 118.4° |
| C6 | C7 | O8 | 121.2° | 122.0° |
| C6 | C7 | H77 | 125.6° | 116.3° |
| O8 | C7 | H77 | 113.2° | 121.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | N15 | H18 | 180.0° | 180.0° |
| C18 | C19 | N17 | H19 | 180.0° | 180.0° |
| C18 | C19 | N17 | N16 | 0.0° | 0.0° |
| C19 | C18 | N15 | N16 | 0.7° | 0.1° |
| C19 | C18 | N15 | C14 | 176.6° | 179.8° |
| N15 | C18 | C19 | N17 | 0.5° | 0.0° |
| N15 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | N15 | N16 | N17 | 0.7° | 0.0° |
| C18 | N15 | N16 | C14 | 176.0° | 179.8° |
| C18 | N15 | C14 | C2 | 83.9° | 90.0° |
| C18 | N15 | C14 | H141 | 150.8° | 33.4° |
| C18 | N15 | C14 | H142 | 41.3° | 146.0° |
| H18 | C18 | C19 | N17 | 179.6° | 179.9° |
| H18 | C18 | C19 | H19 | 0.4° | 0.1° |
| H18 | C18 | N15 | N16 | 179.3° | 179.9° |
| H18 | C18 | N15 | C14 | 3.4° | 0.1° |
| C19 | N17 | N16 | N15 | 0.4° | 0.0° |
| H19 | C19 | N17 | N16 | 179.9° | 180.0° |
| N17 | N16 | N15 | C14 | 176.7° | 179.8° |
| N16 | N15 | C14 | C2 | 100.8° | 90.2° |
| N16 | N15 | C14 | H141 | 24.5° | 146.4° |
| N16 | N15 | C14 | H142 | 134.0° | 33.7° |
| N15 | C14 | C2 | H141 | 125.3° | 121.1° |
| N15 | C14 | C2 | H142 | 125.2° | 121.7° |
| N15 | C14 | H141 | H142 | 115.4° | 112.7° |
| N15 | C14 | C2 | S1 | 176.7° | 179.0° |
| N15 | C14 | C2 | C20 | 66.1° | 61.1° |
| N15 | C14 | C2 | C3 | 56.3° | 62.2° |
| C2 | C14 | H141 | H142 | 115.5° | 119.9° |
| C14 | C2 | S1 | C20 | 116.9° | 121.1° |
| C14 | C2 | S1 | C3 | 121.2° | 121.2° |
| C14 | C2 | C20 | C3 | 122.3° | 124.1° |
| C14 | C2 | S1 | O12 | 51.4° | 65.6° |
| C14 | C2 | S1 | O13 | 59.5° | 67.8° |
| C14 | C2 | C20 | H201 | 180.0° | 54.4° |
| C14 | C2 | C20 | H202 | 54.7° | 66.5° |
| C14 | C2 | C20 | H203 | 54.7° | 175.0° |
| C14 | C2 | C3 | C9 | 178.9° | 175.7° |
| C14 | C2 | C3 | N4 | 53.4° | 54.8° |
| C14 | C2 | C3 | H3 | 65.8° | 62.9° |
| C14 | C2 | S1 | HS1 | 176.2° | 178.9° |
| H141 | C14 | C2 | S1 | 51.4° | 57.9° |
| H141 | C14 | C2 | C20 | 168.6° | 60.0° |
| H141 | C14 | C2 | C3 | 69.0° | 176.7° |
| H142 | C14 | C2 | S1 | 58.0° | 59.3° |
| H142 | C14 | C2 | C20 | 59.1° | 177.2° |
| H142 | C14 | C2 | C3 | 178.5° | 59.5° |
| S1 | C2 | C20 | C3 | 121.1° | 116.0° |
| C2 | S1 | O12 | O13 | 108.7° | 123.7° |
| C2 | S1 | O12 | HS1 | 126.5° | 111.4° |
| C2 | S1 | O13 | HS1 | 126.8° | 111.4° |
| S1 | C2 | C20 | H201 | 63.5° | 65.4° |
| S1 | C2 | C20 | H202 | 61.8° | 173.7° |
| S1 | C2 | C20 | H203 | 171.3° | 55.2° |
| S1 | C2 | C3 | C9 | 59.8° | 55.5° |
| S1 | C2 | C3 | N4 | 65.6° | 65.4° |
| S1 | C2 | C3 | H3 | 175.1° | 177.0° |
| C20 | C2 | S1 | O12 | 65.5° | 173.3° |
| C20 | C2 | S1 | O13 | 176.4° | 53.3° |
| C2 | C20 | H201 | H202 | 125.3° | 123.2° |
| C2 | C20 | H201 | H203 | 125.2° | 122.3° |
| C2 | C20 | H202 | H203 | 118.6° | 121.2° |
| C20 | C2 | C3 | C9 | 60.5° | 60.0° |
| C20 | C2 | C3 | N4 | 174.1° | 179.1° |
| C20 | C2 | C3 | H3 | 54.8° | 61.5° |
| C20 | C2 | S1 | HS1 | 59.3° | 60.0° |
| C3 | C2 | S1 | O12 | 172.6° | 55.6° |
| C3 | C2 | S1 | O13 | 61.7° | 171.0° |
| C3 | C2 | C20 | H201 | 57.6° | 178.6° |
| C3 | C2 | C20 | H202 | 177.0° | 57.7° |
| C3 | C2 | C20 | H203 | 67.6° | 60.8° |
| C2 | C3 | C9 | N4 | 127.7° | 123.2° |
| C2 | C3 | C9 | H3 | 112.3° | 122.6° |
| C2 | C3 | N4 | H3 | 113.0° | 119.9° |
| C2 | C3 | C9 | O11 | 88.4° | 87.3° |
| C2 | C3 | C9 | O10 | 96.5° | 92.5° |
| C2 | C3 | N4 | C5 | 153.7° | 179.8° |
| C2 | C3 | N4 | HN4 | 81.1° | 0.1° |
| C3 | C2 | S1 | HS1 | 62.6° | 57.7° |
| O12 | S1 | O13 | HS1 | 125.7° | 124.9° |
| H201 | C20 | H202 | H203 | 118.5° | 115.6° |
| C9 | C3 | N4 | H3 | 116.8° | 115.3° |
| C3 | C9 | O11 | O10 | 175.1° | 179.8° |
| C3 | C9 | O10 | H10 | 180.0° | 179.9° |
| C9 | C3 | N4 | C5 | 76.1° | 55.4° |
| C9 | C3 | N4 | HN4 | 49.2° | 124.7° |
| N4 | C3 | C9 | O11 | 143.8° | 35.9° |
| N4 | C3 | C9 | O10 | 31.2° | 144.3° |
| C3 | N4 | C5 | HN4 | 125.2° | 179.9° |
| C3 | N4 | C5 | C6 | 5.4° | 180.0° |
| C3 | N4 | C5 | H5 | 174.6° | 0.0° |
| H3 | C3 | C9 | O11 | 23.9° | 150.0° |
| H3 | C3 | C9 | O10 | 151.2° | 30.2° |
| H3 | C3 | N4 | C5 | 40.6° | 59.9° |
| H3 | C3 | N4 | HN4 | 165.9° | 120.0° |
| O11 | C9 | O10 | H10 | 5.0° | 0.0° |
| N4 | C5 | C6 | H5 | 180.0° | 179.9° |
| N4 | C5 | C6 | C7 | 168.4° | 180.0° |
| N4 | C5 | C6 | H6 | 11.6° | 0.1° |
| HN4 | N4 | C5 | C6 | 130.6° | 0.1° |
| HN4 | N4 | C5 | H5 | 49.3° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | O8 | 6.0° | 180.0° |
| C5 | C6 | C7 | H77 | 174.0° | 0.0° |
| H5 | C5 | C6 | C7 | 11.6° | 0.0° |
| H5 | C5 | C6 | H6 | 168.4° | 180.0° |
| C6 | C7 | O8 | H77 | 180.0° | 180.0° |
| H6 | C6 | C7 | O8 | 174.0° | 0.0° |
| H6 | C6 | C7 | H77 | 6.0° | 180.0° |
