TUC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.42Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.39Å | |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | O1 | sing | 1.43Å | 1.40Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | O3 | doub | 1.21Å | 1.22Å | |
| C11 | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 125.0° | 121.9° |
| C2 | C1 | H1 | 117.5° | 119.0° |
| C1 | C2 | C3 | 119.9° | 118.6° |
| C1 | C2 | H2 | 120.1° | 120.7° |
| N1 | C1 | H1 | 117.5° | 119.1° |
| C1 | N1 | C5 | 115.8° | 122.8° |
| C3 | C2 | H2 | 120.1° | 120.7° |
| C2 | C3 | C4 | 116.4° | 118.3° |
| C2 | C3 | C6 | 121.6° | 122.2° |
| C4 | C3 | C6 | 121.9° | 119.5° |
| C3 | C4 | C5 | 118.9° | 118.6° |
| C3 | C4 | C9 | 119.2° | 119.4° |
| C3 | C6 | C7 | 117.4° | 119.4° |
| C3 | C6 | O1 | 119.4° | 120.4° |
| C5 | C4 | C9 | 121.8° | 122.0° |
| C4 | C5 | N1 | 123.9° | 119.8° |
| C4 | C5 | H5 | 118.1° | 120.1° |
| C4 | C9 | C8 | 118.7° | 119.6° |
| C4 | C9 | H9 | 120.6° | 120.2° |
| N1 | C5 | H5 | 118.0° | 120.1° |
| C7 | C6 | O1 | 123.2° | 120.3° |
| C6 | C7 | C8 | 121.0° | 120.9° |
| C6 | C7 | H7 | 119.5° | 119.5° |
| C6 | O1 | C10 | 114.8° | 117.0° |
| C8 | C7 | H7 | 119.5° | 119.6° |
| C7 | C8 | C9 | 121.7° | 121.2° |
| C7 | C8 | H8 | 119.2° | 119.4° |
| C9 | C8 | H8 | 119.1° | 119.4° |
| C8 | C9 | H9 | 120.6° | 120.2° |
| C11 | C10 | O1 | 108.4° | 109.5° |
| C11 | C10 | H101 | 109.8° | 109.5° |
| C11 | C10 | H102 | 109.8° | 109.5° |
| C10 | C11 | O3 | 121.1° | 120.0° |
| C10 | C11 | OXT | 129.3° | 120.0° |
| O1 | C10 | H101 | 109.8° | 109.5° |
| O1 | C10 | H102 | 109.9° | 109.5° |
| H101 | C10 | H102 | 109.1° | 109.5° |
| O3 | C11 | OXT | 109.6° | 120.0° |
| C11 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | C6 | 180.0° | 180.0° |
| C2 | C1 | N1 | C5 | 0.4° | 0.1° |
| N1 | C1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | N1 | C5 | C4 | 0.6° | 0.1° |
| C1 | N1 | C5 | H5 | 179.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.8° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H1 | C1 | N1 | C5 | 179.6° | 179.7° |
| C2 | C3 | C4 | C6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C2 | C3 | C6 | C7 | 179.8° | 180.0° |
| C2 | C3 | C6 | O1 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 0.5° | 0.1° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| C4 | C3 | C6 | C7 | 0.1° | 0.0° |
| C4 | C3 | C6 | O1 | 179.7° | 180.0° |
| C3 | C4 | C9 | C8 | 0.0° | 0.0° |
| C3 | C4 | C9 | H9 | 180.0° | 180.0° |
| C6 | C3 | C4 | C5 | 179.8° | 180.0° |
| C6 | C3 | C4 | C9 | 0.1° | 0.0° |
| C3 | C6 | C7 | O1 | 179.5° | 180.0° |
| C3 | C6 | C7 | C8 | 0.1° | 0.0° |
| C3 | C6 | C7 | H7 | 179.9° | 180.0° |
| C3 | C6 | O1 | C10 | 152.5° | 180.0° |
| C4 | C5 | N1 | H5 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 0.1° | 0.0° |
| C9 | C4 | C5 | N1 | 179.6° | 179.9° |
| C9 | C4 | C5 | H5 | 0.5° | 0.1° |
| C4 | C9 | C8 | C7 | 0.0° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C4 | C9 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | O1 | C10 | 27.0° | 0.0° |
| O1 | C6 | C7 | C8 | 179.6° | 180.0° |
| O1 | C6 | C7 | H7 | 0.4° | 0.0° |
| C6 | O1 | C10 | C11 | 169.0° | 180.0° |
| C6 | O1 | C10 | H101 | 71.0° | 60.0° |
| C6 | O1 | C10 | H102 | 49.0° | 60.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C11 | C10 | O1 | H101 | 120.0° | 120.0° |
| C11 | C10 | O1 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 120.4° | 120.0° |
| C10 | C11 | O3 | OXT | 180.0° | 180.0° |
| C10 | C11 | OXT | HXT | 180.0° | 180.0° |
| O1 | C10 | H101 | H102 | 120.5° | 120.0° |
| O1 | C10 | C11 | O3 | 142.4° | 0.0° |
| O1 | C10 | C11 | OXT | 37.6° | 180.0° |
| H101 | C10 | C11 | O3 | 22.5° | 120.0° |
| H101 | C10 | C11 | OXT | 157.6° | 60.0° |
| H102 | C10 | C11 | O3 | 97.5° | 120.0° |
| H102 | C10 | C11 | OXT | 82.4° | 60.0° |
| O3 | C11 | OXT | HXT | 0.0° | 0.0° |
