TOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.09Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N3 | sing | 1.47Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.09Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | HN11 | sing | 1.01Å | 1.04Å | |
| N1 | HN12 | sing | 1.01Å | 1.04Å | |
| N1 | HN13 | sing | 1.01Å | 1.04Å | |
| N3 | HN31 | sing | 1.01Å | 1.04Å | |
| N3 | HN32 | sing | 1.01Å | 1.04Å | |
| N3 | HN33 | sing | 1.01Å | 1.04Å | |
| O5 | HO5 | sing | 0.97Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 109.4° | 109.5° |
| C2 | C1 | N1 | 110.7° | 109.5° |
| C2 | C1 | H1 | 110.5° | 109.4° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C1 | C2 | H21 | 103.1° | 109.5° |
| C1 | C2 | H22 | 110.2° | 109.4° |
| C6 | C1 | N1 | 108.6° | 109.5° |
| C6 | C1 | H1 | 109.5° | 109.5° |
| C1 | C6 | C5 | 110.9° | 109.5° |
| C1 | C6 | O6 | 109.7° | 109.5° |
| C1 | C6 | H6 | 107.9° | 109.4° |
| N1 | C1 | H1 | 108.1° | 109.5° |
| C1 | N1 | HN11 | 108.5° | 109.5° |
| C1 | N1 | HN12 | 112.6° | 109.5° |
| C1 | N1 | HN13 | 108.4° | 109.5° |
| C3 | C2 | H21 | 109.3° | 109.5° |
| C3 | C2 | H22 | 110.8° | 109.5° |
| C2 | C3 | C4 | 109.7° | 109.5° |
| C2 | C3 | N3 | 109.9° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| H21 | C2 | H22 | 112.8° | 109.5° |
| C4 | C3 | N3 | 112.4° | 109.4° |
| C4 | C3 | H3 | 109.5° | 109.5° |
| C3 | C4 | C5 | 110.0° | 109.4° |
| C3 | C4 | H41 | 107.5° | 109.5° |
| C3 | C4 | H42 | 112.0° | 109.5° |
| N3 | C3 | H3 | 106.0° | 109.4° |
| C3 | N3 | HN31 | 110.6° | 109.4° |
| C3 | N3 | HN32 | 107.8° | 109.5° |
| C3 | N3 | HN33 | 109.3° | 109.4° |
| C5 | C4 | H41 | 108.8° | 109.5° |
| C5 | C4 | H42 | 112.0° | 109.5° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C4 | C5 | O5 | 109.8° | 109.4° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| H41 | C4 | H42 | 106.4° | 109.5° |
| C6 | C5 | O5 | 109.9° | 109.5° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| C5 | C6 | O6 | 109.8° | 109.5° |
| C5 | C6 | H6 | 107.7° | 109.5° |
| O5 | C5 | H5 | 110.0° | 109.4° |
| C5 | O5 | HO5 | 110.7° | 106.8° |
| O6 | C6 | H6 | 110.8° | 109.5° |
| C6 | O6 | HO6 | 109.7° | 106.8° |
| HN11 | N1 | HN12 | 110.2° | 109.5° |
| HN11 | N1 | HN13 | 108.4° | 109.5° |
| HN12 | N1 | HN13 | 108.6° | 109.5° |
| HN31 | N3 | HN32 | 110.1° | 109.5° |
| HN31 | N3 | HN33 | 109.7° | 109.5° |
| HN32 | N3 | HN33 | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 120.9° | 120.0° |
| C2 | C1 | C6 | H1 | 121.2° | 119.9° |
| C2 | C1 | N1 | H1 | 121.2° | 119.9° |
| C1 | C2 | C3 | H21 | 112.7° | 120.0° |
| C1 | C2 | C3 | H22 | 122.4° | 120.0° |
| C1 | C2 | H21 | H22 | 118.8° | 119.9° |
| C1 | C2 | C3 | C4 | 59.5° | 60.0° |
| C1 | C2 | C3 | N3 | 176.5° | 180.0° |
| C1 | C2 | C3 | H3 | 60.5° | 60.0° |
| C2 | C1 | C6 | C5 | 58.2° | 60.0° |
| C2 | C1 | C6 | O6 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 59.5° | 60.0° |
| C2 | C1 | N1 | HN11 | 82.3° | 60.0° |
| C2 | C1 | N1 | HN12 | 40.0° | 180.0° |
| C2 | C1 | N1 | HN13 | 160.2° | 60.0° |
| C6 | C1 | N1 | H1 | 118.7° | 120.0° |
| C6 | C1 | C2 | C3 | 59.0° | 60.0° |
| C6 | C1 | C2 | H21 | 57.7° | 180.0° |
| C6 | C1 | C2 | H22 | 178.2° | 60.1° |
| C1 | C6 | C5 | C4 | 57.9° | 60.0° |
| C1 | C6 | C5 | O6 | 121.4° | 120.0° |
| C1 | C6 | C5 | H6 | 117.8° | 119.9° |
| C1 | C6 | C5 | O5 | 179.0° | 180.0° |
| C1 | C6 | C5 | H5 | 61.1° | 60.1° |
| C1 | C6 | O6 | H6 | 119.0° | 119.9° |
| C6 | C1 | N1 | HN11 | 157.7° | 60.0° |
| C6 | C1 | N1 | HN12 | 80.1° | 60.0° |
| C6 | C1 | N1 | HN13 | 40.1° | 180.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 178.6° | 180.0° |
| N1 | C1 | C2 | H21 | 62.0° | 60.0° |
| N1 | C1 | C2 | H22 | 58.6° | 60.0° |
| N1 | C1 | C6 | C5 | 179.1° | 180.0° |
| N1 | C1 | C6 | O6 | 59.4° | 59.9° |
| N1 | C1 | C6 | H6 | 61.4° | 60.0° |
| C1 | N1 | HN11 | HN12 | 123.7° | 120.0° |
| C1 | N1 | HN11 | HN13 | 117.5° | 120.0° |
| C1 | N1 | HN12 | HN13 | 120.1° | 120.0° |
| H1 | C1 | C2 | C3 | 61.6° | 60.0° |
| H1 | C1 | C2 | H21 | 178.3° | 60.0° |
| H1 | C1 | C2 | H22 | 61.2° | 179.9° |
| H1 | C1 | C6 | C5 | 63.0° | 60.0° |
| H1 | C1 | C6 | O6 | 58.5° | 60.1° |
| H1 | C1 | C6 | H6 | 179.2° | 180.0° |
| H1 | C1 | N1 | HN11 | 38.9° | 179.9° |
| H1 | C1 | N1 | HN12 | 161.2° | 60.1° |
| H1 | C1 | N1 | HN13 | 78.6° | 59.9° |
| C3 | C2 | H21 | H22 | 123.7° | 120.1° |
| C2 | C3 | C4 | N3 | 122.5° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.1° |
| C2 | C3 | N3 | H3 | 118.1° | 120.0° |
| C2 | C3 | C4 | C5 | 58.5° | 60.0° |
| C2 | C3 | C4 | H41 | 59.8° | 60.0° |
| C2 | C3 | C4 | H42 | 176.3° | 180.0° |
| C2 | C3 | N3 | HN31 | 42.9° | 60.0° |
| C2 | C3 | N3 | HN32 | 77.5° | 60.0° |
| C2 | C3 | N3 | HN33 | 163.8° | 180.0° |
| H21 | C2 | C3 | C4 | 53.2° | 180.0° |
| H21 | C2 | C3 | N3 | 70.8° | 60.0° |
| H21 | C2 | C3 | H3 | 173.3° | 60.0° |
| H22 | C2 | C3 | C4 | 178.1° | 60.0° |
| H22 | C2 | C3 | N3 | 54.1° | 60.0° |
| H22 | C2 | C3 | H3 | 61.8° | 180.0° |
| C4 | C3 | N3 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | H41 | 117.5° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 57.7° | 60.0° |
| C3 | C4 | C5 | O5 | 178.8° | 180.0° |
| C3 | C4 | C5 | H5 | 60.7° | 60.0° |
| C4 | C3 | N3 | HN31 | 79.6° | 180.0° |
| C4 | C3 | N3 | HN32 | 160.1° | 60.0° |
| C4 | C3 | N3 | HN33 | 41.4° | 60.0° |
| N3 | C3 | C4 | C5 | 179.0° | 180.0° |
| N3 | C3 | C4 | H41 | 62.7° | 60.0° |
| N3 | C3 | C4 | H42 | 53.8° | 60.0° |
| C3 | N3 | HN31 | HN32 | 119.0° | 120.0° |
| C3 | N3 | HN31 | HN33 | 120.7° | 120.0° |
| C3 | N3 | HN32 | HN33 | 118.7° | 120.0° |
| H3 | C3 | C4 | C5 | 61.6° | 60.0° |
| H3 | C3 | C4 | H41 | 179.8° | 179.9° |
| H3 | C3 | C4 | H42 | 63.7° | 59.9° |
| H3 | C3 | N3 | HN31 | 161.0° | 60.0° |
| H3 | C3 | N3 | HN32 | 40.6° | 180.0° |
| H3 | C3 | N3 | HN33 | 78.1° | 60.0° |
| C5 | C4 | H41 | H42 | 120.8° | 120.0° |
| C4 | C5 | C6 | O5 | 121.1° | 120.0° |
| C4 | C5 | C6 | H5 | 119.0° | 120.1° |
| C4 | C5 | O5 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | O6 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 60.0° | 59.9° |
| C4 | C5 | O5 | HO5 | 179.2° | 60.1° |
| H41 | C4 | C5 | C6 | 59.8° | 60.0° |
| H41 | C4 | C5 | O5 | 61.3° | 60.0° |
| H41 | C4 | C5 | H5 | 178.1° | 179.9° |
| H42 | C4 | C5 | C6 | 177.1° | 180.0° |
| H42 | C4 | C5 | O5 | 55.9° | 60.0° |
| H42 | C4 | C5 | H5 | 64.6° | 59.9° |
| C6 | C5 | O5 | H5 | 118.7° | 120.0° |
| C5 | C6 | O6 | H6 | 118.9° | 120.0° |
| C6 | C5 | O5 | HO5 | 59.5° | 180.0° |
| C5 | C6 | O6 | HO6 | 57.9° | 60.0° |
| O5 | C5 | C6 | O6 | 59.6° | 60.0° |
| O5 | C5 | C6 | H6 | 61.1° | 60.0° |
| H5 | C5 | C6 | O6 | 60.3° | 60.0° |
| H5 | C5 | C6 | H6 | 178.9° | 180.0° |
| H5 | C5 | O5 | HO5 | 59.2° | 60.0° |
| H6 | C6 | O6 | HO6 | 61.0° | 60.1° |
| HN11 | N1 | HN12 | HN13 | 118.6° | 120.0° |
| HN31 | N3 | HN32 | HN33 | 120.6° | 120.1° |
