2TB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.47Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N3 | sing | 1.47Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | HN11 | sing | 1.01Å | 1.05Å | |
| N1 | HN12 | sing | 1.01Å | 1.05Å | |
| 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 | 1.05Å | |
| O5 | HO5 | sing | 0.97Å | 0.97Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.8° | 109.5° |
| C2 | C1 | N1 | 110.6° | 109.5° |
| C2 | C1 | H1 | 110.6° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C1 | C2 | H21 | 109.3° | 109.4° |
| C1 | C2 | H22 | 110.1° | 109.4° |
| C6 | C1 | N1 | 108.9° | 109.5° |
| C6 | C1 | H1 | 105.9° | 109.5° |
| C1 | C6 | C5 | 111.2° | 109.5° |
| C1 | C6 | O6 | 108.0° | 109.5° |
| C1 | C6 | H6 | 111.3° | 109.5° |
| N1 | C1 | H1 | 106.6° | 109.5° |
| C1 | N1 | HN11 | 111.3° | 109.4° |
| C1 | N1 | HN12 | 113.9° | 109.5° |
| C1 | N1 | HN13 | 109.6° | 109.4° |
| C3 | C2 | H21 | 109.6° | 109.5° |
| C3 | C2 | H22 | 109.3° | 109.5° |
| C2 | C3 | C4 | 108.4° | 109.5° |
| C2 | C3 | N3 | 111.0° | 109.5° |
| C2 | C3 | H3 | 112.8° | 109.5° |
| H21 | C2 | H22 | 106.1° | 109.5° |
| C4 | C3 | N3 | 111.4° | 109.4° |
| C4 | C3 | H3 | 105.2° | 109.5° |
| C3 | C4 | C5 | 109.5° | 109.5° |
| C3 | C4 | O4 | 110.5° | 109.5° |
| C3 | C4 | H4 | 112.2° | 109.5° |
| N3 | C3 | H3 | 107.9° | 109.5° |
| C3 | N3 | HN31 | 108.7° | 109.5° |
| C3 | N3 | HN32 | 113.6° | 109.5° |
| C3 | N3 | HN33 | 111.4° | 109.5° |
| C5 | C4 | O4 | 110.0° | 109.4° |
| C5 | C4 | H4 | 114.3° | 109.4° |
| C4 | C5 | C6 | 110.5° | 109.5° |
| C4 | C5 | O5 | 109.3° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.4° |
| O4 | C4 | H4 | 100.1° | 109.5° |
| C4 | O4 | HO4 | 110.5° | 106.8° |
| C6 | C5 | O5 | 110.3° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.4° |
| C5 | C6 | O6 | 109.8° | 109.5° |
| C5 | C6 | H6 | 107.6° | 109.4° |
| O5 | C5 | H5 | 109.4° | 109.5° |
| C5 | O5 | HO5 | 113.4° | 106.8° |
| O6 | C6 | H6 | 109.1° | 109.5° |
| C6 | O6 | HO6 | 108.0° | 106.8° |
| HN11 | N1 | HN12 | 108.2° | 109.5° |
| HN11 | N1 | HN13 | 105.8° | 109.5° |
| HN12 | N1 | HN13 | 107.6° | 109.5° |
| HN31 | N3 | HN32 | 108.7° | 109.4° |
| HN31 | N3 | HN33 | 106.0° | 109.4° |
| HN32 | N3 | HN33 | 108.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 124.0° | 120.0° |
| C2 | C1 | C6 | H1 | 121.8° | 120.0° |
| C2 | C1 | N1 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | H21 | 121.6° | 120.0° |
| C1 | C2 | C3 | H22 | 122.4° | 119.9° |
| C1 | C2 | H21 | H22 | 118.7° | 119.9° |
| C1 | C2 | C3 | C4 | 57.1° | 60.0° |
| C1 | C2 | C3 | N3 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 59.0° | 60.0° |
| C2 | C1 | C6 | C5 | 47.1° | 60.0° |
| C2 | C1 | C6 | O6 | 167.6° | 180.0° |
| C2 | C1 | C6 | H6 | 72.8° | 60.0° |
| C2 | C1 | N1 | HN11 | 63.1° | 60.0° |
| C2 | C1 | N1 | HN12 | 59.5° | 60.0° |
| C2 | C1 | N1 | HN13 | 179.8° | 180.0° |
| C6 | C1 | N1 | H1 | 113.8° | 120.0° |
| C6 | C1 | C2 | C3 | 49.8° | 60.0° |
| C6 | C1 | C2 | H21 | 171.6° | 60.0° |
| C6 | C1 | C2 | H22 | 72.2° | 180.0° |
| C1 | C6 | C5 | C4 | 53.2° | 59.9° |
| C1 | C6 | C5 | O6 | 119.4° | 120.1° |
| C1 | C6 | C5 | H6 | 122.0° | 120.0° |
| C1 | C6 | C5 | O5 | 174.3° | 180.0° |
| C1 | C6 | C5 | H5 | 65.9° | 60.0° |
| C1 | C6 | O6 | H6 | 121.0° | 120.0° |
| C6 | C1 | N1 | HN11 | 171.0° | 60.0° |
| C6 | C1 | N1 | HN12 | 66.4° | 179.9° |
| C6 | C1 | N1 | HN13 | 54.3° | 60.0° |
| C1 | C6 | O6 | HO6 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 172.9° | 180.0° |
| N1 | C1 | C2 | H21 | 65.3° | 60.0° |
| N1 | C1 | C2 | H22 | 50.9° | 60.0° |
| N1 | C1 | C6 | C5 | 171.1° | 180.0° |
| N1 | C1 | C6 | O6 | 68.5° | 60.0° |
| N1 | C1 | C6 | H6 | 51.2° | 60.0° |
| C1 | N1 | HN11 | HN12 | 125.9° | 120.0° |
| C1 | N1 | HN11 | HN13 | 119.0° | 119.9° |
| C1 | N1 | HN12 | HN13 | 121.8° | 119.9° |
| H1 | C1 | C2 | C3 | 69.3° | 60.0° |
| H1 | C1 | C2 | H21 | 52.5° | 180.0° |
| H1 | C1 | C2 | H22 | 168.7° | 60.0° |
| H1 | C1 | C6 | C5 | 74.7° | 60.0° |
| H1 | C1 | C6 | O6 | 45.8° | 60.0° |
| H1 | C1 | C6 | H6 | 165.5° | 180.0° |
| H1 | C1 | N1 | HN11 | 57.2° | 180.0° |
| H1 | C1 | N1 | HN12 | 179.8° | 60.0° |
| H1 | C1 | N1 | HN13 | 59.5° | 60.0° |
| C3 | C2 | H21 | H22 | 118.0° | 120.0° |
| C2 | C3 | C4 | N3 | 122.5° | 120.0° |
| C2 | C3 | C4 | H3 | 120.9° | 120.0° |
| C2 | C3 | N3 | H3 | 124.1° | 120.0° |
| C2 | C3 | C4 | C5 | 63.6° | 60.0° |
| C2 | C3 | C4 | O4 | 175.1° | 180.0° |
| C2 | C3 | C4 | H4 | 64.3° | 59.9° |
| C2 | C3 | N3 | HN31 | 167.0° | 60.0° |
| C2 | C3 | N3 | HN32 | 45.9° | 180.0° |
| C2 | C3 | N3 | HN33 | 76.7° | 60.0° |
| H21 | C2 | C3 | C4 | 178.7° | 59.9° |
| H21 | C2 | C3 | N3 | 58.6° | 60.0° |
| H21 | C2 | C3 | H3 | 62.6° | 180.0° |
| H22 | C2 | C3 | C4 | 65.4° | 180.0° |
| H22 | C2 | C3 | N3 | 57.3° | 60.1° |
| H22 | C2 | C3 | H3 | 178.6° | 60.0° |
| C4 | C3 | N3 | H3 | 115.0° | 120.0° |
| C3 | C4 | C5 | O4 | 121.6° | 120.0° |
| C3 | C4 | C5 | H4 | 126.8° | 120.0° |
| C3 | C4 | O4 | H4 | 118.4° | 120.1° |
| C3 | C4 | C5 | C6 | 62.6° | 60.0° |
| C3 | C4 | C5 | O5 | 175.8° | 180.0° |
| C3 | C4 | C5 | H5 | 56.4° | 59.9° |
| C4 | C3 | N3 | HN31 | 46.0° | 180.0° |
| C4 | C3 | N3 | HN32 | 75.1° | 60.0° |
| C4 | C3 | N3 | HN33 | 162.3° | 60.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| N3 | C3 | C4 | C5 | 173.9° | 180.0° |
| N3 | C3 | C4 | O4 | 52.6° | 60.1° |
| N3 | C3 | C4 | H4 | 58.1° | 60.0° |
| C3 | N3 | HN31 | HN32 | 124.0° | 120.1° |
| C3 | N3 | HN31 | HN33 | 119.8° | 120.0° |
| C3 | N3 | HN32 | HN33 | 124.3° | 120.1° |
| H3 | C3 | C4 | C5 | 57.2° | 60.0° |
| H3 | C3 | C4 | O4 | 64.0° | 60.0° |
| H3 | C3 | C4 | H4 | 174.8° | 179.9° |
| H3 | C3 | N3 | HN31 | 68.9° | 60.0° |
| H3 | C3 | N3 | HN32 | 170.0° | 60.0° |
| H3 | C3 | N3 | HN33 | 47.4° | 180.0° |
| C5 | C4 | O4 | H4 | 120.6° | 120.0° |
| C4 | C5 | C6 | O5 | 121.0° | 120.0° |
| C4 | C5 | C6 | H5 | 119.1° | 119.9° |
| C4 | C5 | O5 | H5 | 119.0° | 120.0° |
| C4 | C5 | C6 | O6 | 172.6° | 180.0° |
| C4 | C5 | C6 | H6 | 68.8° | 60.0° |
| C4 | C5 | O5 | HO5 | 171.1° | 180.0° |
| C5 | C4 | O4 | HO4 | 59.1° | 60.0° |
| O4 | C4 | C5 | C6 | 175.8° | 180.0° |
| O4 | C4 | C5 | O5 | 54.2° | 60.0° |
| O4 | C4 | C5 | H5 | 65.2° | 60.1° |
| H4 | C4 | C5 | C6 | 64.2° | 60.0° |
| H4 | C4 | C5 | O5 | 57.4° | 60.0° |
| H4 | C4 | C5 | H5 | 176.8° | 179.9° |
| H4 | C4 | O4 | HO4 | 61.6° | 59.9° |
| C6 | C5 | O5 | H5 | 119.3° | 120.0° |
| C5 | C6 | O6 | H6 | 117.7° | 120.0° |
| C6 | C5 | O5 | HO5 | 67.2° | 60.0° |
| C5 | C6 | O6 | HO6 | 58.7° | 59.9° |
| O5 | C5 | C6 | O6 | 66.4° | 60.0° |
| O5 | C5 | C6 | H6 | 52.2° | 60.0° |
| H5 | C5 | C6 | O6 | 53.4° | 60.1° |
| H5 | C5 | C6 | H6 | 172.0° | 180.0° |
| H5 | C5 | O5 | HO5 | 52.1° | 60.0° |
| H6 | C6 | O6 | HO6 | 58.9° | 60.0° |
| HN11 | N1 | HN12 | HN13 | 113.9° | 120.1° |
| HN31 | N3 | HN32 | HN33 | 114.7° | 119.9° |
