TB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C5 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C8 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C6 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C3 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C1 | C4 | sing | 1.50Å | 1.41Å | |
| C4 | O2 | sing | 1.42Å | 1.47Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| O2 | C11 | sing | 1.42Å | 1.46Å | |
| C11 | C9 | sing | 1.51Å | 1.52Å | |
| C11 | C7 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C9 | O1 | doub | 1.22Å | 1.26Å | |
| C9 | O5 | sing | 1.36Å | 1.26Å | |
| O5 | HO5 | sing | 0.98Å | 0.95Å | |
| C7 | N | sing | 1.47Å | 1.47Å | |
| C7 | C10 | sing | 1.52Å | 1.55Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| C10 | O4 | doub | 1.22Å | 1.25Å | |
| C10 | O3 | sing | 1.36Å | 1.25Å | |
| O3 | HO3 | sing | 0.98Å | 0.95Å | |
| N | HN1 | sing | 0.99Å | 1.00Å | |
| N | HN2 | sing | 0.99Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C2 | C1 | 121.6° | 119.7° |
| C5 | C2 | H2 | 119.2° | 119.5° |
| C2 | C5 | C8 | 118.5° | 120.0° |
| C2 | C5 | H5 | 120.7° | 120.0° |
| C1 | C2 | H2 | 119.2° | 120.8° |
| C2 | C1 | C3 | 119.1° | 120.6° |
| C2 | C1 | C4 | 119.4° | 119.7° |
| C8 | C5 | H5 | 120.8° | 120.0° |
| C5 | C8 | C6 | 120.6° | 120.0° |
| C5 | C8 | H8 | 119.7° | 120.0° |
| C6 | C8 | H8 | 119.7° | 120.0° |
| C8 | C6 | C3 | 120.5° | 120.0° |
| C8 | C6 | H6 | 119.7° | 120.0° |
| C3 | C6 | H6 | 119.8° | 120.1° |
| C6 | C3 | C1 | 119.6° | 119.7° |
| C6 | C3 | H3 | 120.2° | 119.4° |
| C1 | C3 | H3 | 120.2° | 120.9° |
| C3 | C1 | C4 | 121.5° | 119.6° |
| C1 | C4 | O2 | 121.8° | 109.0° |
| C1 | C4 | H41 | 105.5° | 110.9° |
| C1 | C4 | H42 | 102.7° | 110.8° |
| O2 | C4 | H41 | 105.6° | 109.0° |
| O2 | C4 | H42 | 102.6° | 109.2° |
| C4 | O2 | C11 | 105.9° | 111.5° |
| H41 | C4 | H42 | 119.8° | 107.9° |
| O2 | C11 | C9 | 113.0° | 108.4° |
| O2 | C11 | C7 | 115.7° | 110.2° |
| O2 | C11 | H11 | 102.9° | 107.4° |
| C9 | C11 | C7 | 111.6° | 112.6° |
| C9 | C11 | H11 | 107.9° | 107.4° |
| C11 | C9 | O1 | 118.7° | 125.4° |
| C11 | C9 | O5 | 114.9° | 110.9° |
| C7 | C11 | H11 | 104.6° | 110.7° |
| C11 | C7 | N | 108.3° | 109.5° |
| C11 | C7 | C10 | 108.9° | 112.3° |
| C11 | C7 | H7 | 111.3° | 111.4° |
| O1 | C9 | O5 | 126.4° | 123.6° |
| C9 | O5 | HO5 | 109.5° | 111.9° |
| N | C7 | C10 | 111.4° | 107.5° |
| N | C7 | H7 | 108.8° | 106.9° |
| C7 | N | HN1 | 109.5° | 117.8° |
| C7 | N | HN2 | 109.5° | 117.7° |
| C10 | C7 | H7 | 108.2° | 108.9° |
| C7 | C10 | O4 | 117.5° | 125.3° |
| C7 | C10 | O3 | 117.7° | 112.1° |
| O4 | C10 | O3 | 124.8° | 122.6° |
| C10 | O3 | HO3 | 109.5° | 115.4° |
| HN1 | N | HN2 | 109.5° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C5 | C8 | H5 | 180.0° | 179.9° |
| C2 | C5 | C8 | C6 | 0.5° | 0.1° |
| C2 | C5 | C8 | H8 | 179.5° | 180.0° |
| C5 | C2 | C1 | C3 | 0.9° | 0.1° |
| C5 | C2 | C1 | C4 | 180.0° | 180.0° |
| C1 | C2 | C5 | C8 | 0.0° | 0.1° |
| C1 | C2 | C5 | H5 | 180.0° | 180.0° |
| C2 | C1 | C3 | C6 | 1.4° | 0.0° |
| C2 | C1 | C3 | C4 | 179.1° | 180.0° |
| C2 | C1 | C3 | H3 | 178.6° | 180.0° |
| C2 | C1 | C4 | O2 | 117.2° | 90.0° |
| C2 | C1 | C4 | H41 | 2.8° | 30.1° |
| C2 | C1 | C4 | H42 | 129.0° | 149.9° |
| H2 | C2 | C5 | C8 | 180.0° | 180.0° |
| H2 | C2 | C5 | H5 | 0.0° | 0.1° |
| H2 | C2 | C1 | C3 | 179.0° | 180.0° |
| H2 | C2 | C1 | C4 | 0.0° | 0.1° |
| C5 | C8 | C6 | H8 | 180.0° | 179.9° |
| C5 | C8 | C6 | C3 | 0.0° | 0.1° |
| C5 | C8 | C6 | H6 | 180.0° | 180.0° |
| H5 | C5 | C8 | C6 | 179.6° | 180.0° |
| H5 | C5 | C8 | H8 | 0.4° | 0.1° |
| C8 | C6 | C3 | H6 | 180.0° | 180.0° |
| C8 | C6 | C3 | C1 | 1.0° | 0.0° |
| C8 | C6 | C3 | H3 | 179.1° | 180.0° |
| H8 | C8 | C6 | C3 | 180.0° | 180.0° |
| H8 | C8 | C6 | H6 | 0.0° | 0.1° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C6 | C3 | C1 | C4 | 179.5° | 180.0° |
| H6 | C6 | C3 | C1 | 179.0° | 180.0° |
| H6 | C6 | C3 | H3 | 0.9° | 0.0° |
| C3 | C1 | C4 | O2 | 63.8° | 90.0° |
| C3 | C1 | C4 | H41 | 176.2° | 149.9° |
| C3 | C1 | C4 | H42 | 50.0° | 30.1° |
| H3 | C3 | C1 | C4 | 0.5° | 0.0° |
| C1 | C4 | O2 | H41 | 120.0° | 121.2° |
| C1 | C4 | O2 | H42 | 113.8° | 121.1° |
| C1 | C4 | H41 | H42 | 114.9° | 121.5° |
| C1 | C4 | O2 | C11 | 34.0° | 180.0° |
| O2 | C4 | H41 | H42 | 114.9° | 118.4° |
| C4 | O2 | C11 | C9 | 123.8° | 60.0° |
| C4 | O2 | C11 | C7 | 105.7° | 176.4° |
| C4 | O2 | C11 | H11 | 7.7° | 55.7° |
| H41 | C4 | O2 | C11 | 154.0° | 58.7° |
| H42 | C4 | O2 | C11 | 79.8° | 58.9° |
| O2 | C11 | C9 | C7 | 132.5° | 122.1° |
| O2 | C11 | C9 | H11 | 113.1° | 115.8° |
| O2 | C11 | C7 | H11 | 112.5° | 118.7° |
| O2 | C11 | C9 | O1 | 70.9° | 34.2° |
| O2 | C11 | C9 | O5 | 109.6° | 147.2° |
| O2 | C11 | C7 | N | 2.1° | 60.6° |
| O2 | C11 | C7 | C10 | 123.4° | 58.7° |
| O2 | C11 | C7 | H7 | 117.4° | 178.7° |
| C9 | C11 | C7 | H11 | 116.4° | 120.2° |
| C11 | C9 | O1 | O5 | 179.5° | 178.5° |
| C11 | C9 | O5 | HO5 | 179.5° | 178.6° |
| C9 | C11 | C7 | N | 133.2° | 60.5° |
| C9 | C11 | C7 | C10 | 105.4° | 179.9° |
| C9 | C11 | C7 | H7 | 13.7° | 57.6° |
| C7 | C11 | C9 | O1 | 61.6° | 88.0° |
| C7 | C11 | C9 | O5 | 117.9° | 90.7° |
| C11 | C7 | N | C10 | 119.8° | 122.3° |
| C11 | C7 | N | H7 | 121.1° | 120.9° |
| C11 | C7 | C10 | H7 | 121.1° | 124.0° |
| C11 | C7 | C10 | O4 | 84.4° | 116.0° |
| C11 | C7 | C10 | O3 | 94.5° | 63.1° |
| C11 | C7 | N | HN1 | 35.7° | 78.5° |
| C11 | C7 | N | HN2 | 155.7° | 88.1° |
| H11 | C11 | C9 | O1 | 176.1° | 149.9° |
| H11 | C11 | C9 | O5 | 3.5° | 31.4° |
| H11 | C11 | C7 | N | 110.4° | 179.3° |
| H11 | C11 | C7 | C10 | 11.0° | 60.0° |
| H11 | C11 | C7 | H7 | 130.1° | 62.6° |
| O1 | C9 | O5 | HO5 | 0.0° | 0.1° |
| N | C7 | C10 | H7 | 119.5° | 115.5° |
| N | C7 | C10 | O4 | 156.2° | 4.5° |
| N | C7 | C10 | O3 | 24.9° | 176.3° |
| C7 | N | HN1 | HN2 | 120.0° | 165.8° |
| C7 | C10 | O4 | O3 | 178.8° | 179.1° |
| C7 | C10 | O3 | HO3 | 178.9° | 179.3° |
| C10 | C7 | N | HN1 | 155.5° | 159.2° |
| C10 | C7 | N | HN2 | 84.5° | 34.2° |
| H7 | C7 | C10 | O4 | 36.6° | 120.0° |
| H7 | C7 | C10 | O3 | 144.4° | 60.8° |
| H7 | C7 | N | HN1 | 85.4° | 42.4° |
| H7 | C7 | N | HN2 | 34.7° | 151.0° |
| O4 | C10 | O3 | HO3 | 0.0° | 0.0° |
