4TU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | C4 | sing | 1.51Å | 1.48Å | |
| C9 | N10 | sing | 1.46Å | 1.45Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| CL1 | C6 | sing | 1.74Å | 1.73Å | |
| C6 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C5 | sing | 1.40Å | 1.41Å | |
| N10 | C7 | sing | 1.35Å | 1.41Å | |
| C5 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C7 | sing | 1.35Å | 1.38Å | |
| C7 | O12 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C4 | 101.3° | 104.6° |
| C8 | C9 | N10 | 107.9° | 105.2° |
| C9 | C8 | H4 | 111.5° | 110.4° |
| C8 | C9 | H5 | 109.9° | 110.3° |
| C9 | C8 | H8 | 111.5° | 110.5° |
| C8 | C9 | H9 | 109.9° | 110.2° |
| C8 | C4 | C3 | 125.7° | 131.0° |
| C8 | C4 | C5 | 113.0° | 108.5° |
| C4 | C8 | H4 | 111.5° | 110.7° |
| C4 | C8 | H8 | 111.5° | 110.1° |
| C9 | N10 | C5 | 108.4° | 110.1° |
| C9 | N10 | C7 | 124.1° | 125.0° |
| N10 | C9 | H5 | 109.9° | 110.0° |
| N10 | C9 | H9 | 109.9° | 110.6° |
| C4 | C3 | C6 | 118.2° | 120.1° |
| C3 | C4 | C5 | 121.3° | 120.5° |
| C4 | C3 | H3 | 120.9° | 119.9° |
| C3 | C6 | CL1 | 116.6° | 120.1° |
| C3 | C6 | C2 | 121.3° | 119.8° |
| C6 | C3 | H3 | 120.9° | 119.9° |
| C4 | C5 | N10 | 109.1° | 111.6° |
| C4 | C5 | C1 | 120.9° | 119.0° |
| CL1 | C6 | C2 | 122.1° | 120.1° |
| C6 | C2 | C1 | 120.0° | 120.2° |
| C6 | C2 | H2 | 120.0° | 119.9° |
| C5 | N10 | C7 | 126.3° | 125.0° |
| N10 | C5 | C1 | 130.0° | 129.4° |
| N10 | C7 | N11 | 114.5° | 120.0° |
| N10 | C7 | O12 | 126.1° | 120.0° |
| C5 | C1 | C2 | 118.4° | 120.3° |
| C5 | C1 | H1 | 120.8° | 119.8° |
| C2 | C1 | H1 | 120.8° | 119.9° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| N11 | C7 | O12 | 119.4° | 120.0° |
| C7 | N11 | H6 | 120.0° | 120.0° |
| C7 | N11 | H7 | 120.0° | 120.0° |
| H4 | C8 | H8 | 109.5° | 110.5° |
| H5 | C9 | H9 | 109.5° | 110.4° |
| H6 | N11 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C4 | H4 | 118.7° | 118.9° |
| C9 | C8 | C4 | H8 | 118.7° | 118.6° |
| C8 | C9 | N10 | H5 | 119.8° | 118.8° |
| C8 | C9 | N10 | H9 | 119.8° | 119.0° |
| C9 | C8 | C4 | C3 | 176.2° | 180.0° |
| C9 | C8 | C4 | C5 | 2.9° | 0.4° |
| C8 | C9 | N10 | C5 | 4.1° | 0.2° |
| C8 | C9 | N10 | C7 | 163.8° | 179.8° |
| C9 | C8 | H4 | H8 | 123.8° | 122.5° |
| C8 | C9 | H5 | H9 | 120.7° | 122.0° |
| C4 | C8 | C9 | N10 | 4.1° | 0.4° |
| C8 | C4 | C3 | C5 | 179.0° | 179.7° |
| C8 | C4 | C3 | C6 | 179.5° | 179.9° |
| C8 | C4 | C5 | N10 | 0.5° | 0.2° |
| C8 | C4 | C5 | C1 | 178.6° | 179.7° |
| C8 | C4 | C3 | H3 | 0.4° | 0.4° |
| C4 | C8 | H4 | H8 | 123.8° | 122.2° |
| C4 | C8 | C9 | H5 | 123.9° | 118.9° |
| C4 | C8 | C9 | H9 | 115.6° | 118.9° |
| C9 | N10 | C5 | C4 | 2.3° | 0.0° |
| C9 | N10 | C5 | C7 | 167.6° | 180.0° |
| C9 | N10 | C5 | C1 | 175.6° | 180.0° |
| C9 | N10 | C7 | N11 | 4.7° | 5.1° |
| C9 | N10 | C7 | O12 | 177.3° | 175.0° |
| N10 | C9 | C8 | H4 | 122.8° | 118.7° |
| N10 | C9 | H5 | H9 | 120.7° | 122.3° |
| N10 | C9 | C8 | H8 | 114.6° | 118.7° |
| C4 | C3 | C6 | H3 | 180.0° | 179.7° |
| C4 | C3 | C6 | CL1 | 179.3° | 180.0° |
| C4 | C3 | C6 | C2 | 1.1° | 0.3° |
| C3 | C4 | C5 | N10 | 178.6° | 180.0° |
| C3 | C4 | C5 | C1 | 0.5° | 0.0° |
| C3 | C4 | C8 | H4 | 57.5° | 61.1° |
| C3 | C4 | C8 | H8 | 65.1° | 61.3° |
| C6 | C3 | C4 | C5 | 0.5° | 0.3° |
| C3 | C6 | CL1 | C2 | 179.6° | 179.7° |
| C3 | C6 | C2 | C1 | 0.6° | 0.0° |
| C3 | C6 | C2 | H2 | 179.4° | 180.0° |
| C4 | C5 | N10 | C1 | 177.9° | 180.0° |
| C4 | C5 | N10 | C7 | 165.3° | 180.0° |
| C4 | C5 | C1 | C2 | 0.9° | 0.3° |
| C4 | C5 | C1 | H1 | 179.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C5 | C4 | C8 | H4 | 121.5° | 118.5° |
| C5 | C4 | C8 | H8 | 115.8° | 119.0° |
| CL1 | C6 | C2 | C1 | 179.8° | 179.7° |
| CL1 | C6 | C2 | H2 | 0.2° | 0.2° |
| CL1 | C6 | C3 | H3 | 0.7° | 0.3° |
| C6 | C2 | C1 | C5 | 0.4° | 0.3° |
| C6 | C2 | C1 | H2 | 180.0° | 180.0° |
| C6 | C2 | C1 | H1 | 179.6° | 180.0° |
| C2 | C6 | C3 | H3 | 178.9° | 180.0° |
| N10 | C5 | C1 | C2 | 178.6° | 179.8° |
| C5 | N10 | C7 | N11 | 170.4° | 174.9° |
| C5 | N10 | C7 | O12 | 11.5° | 5.0° |
| N10 | C5 | C1 | H1 | 1.4° | 0.0° |
| C5 | N10 | C9 | H5 | 123.9° | 119.0° |
| C5 | N10 | C9 | H9 | 115.6° | 118.8° |
| C7 | N10 | C5 | C1 | 16.8° | 0.0° |
| N10 | C7 | N11 | O12 | 178.2° | 179.9° |
| C7 | N10 | C9 | H5 | 44.1° | 61.0° |
| N10 | C7 | N11 | H6 | 178.2° | 175.0° |
| N10 | C7 | N11 | H7 | 1.8° | 5.1° |
| C7 | N10 | C9 | H9 | 76.4° | 61.2° |
| C5 | C1 | C2 | H1 | 180.0° | 179.8° |
| C5 | C1 | C2 | H2 | 179.6° | 179.8° |
| C7 | N11 | H6 | H7 | 180.0° | 179.9° |
| O12 | C7 | N11 | H6 | 0.0° | 4.9° |
| O12 | C7 | N11 | H7 | 180.0° | 175.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H4 | C8 | C9 | H5 | 117.5° | 0.1° |
| H4 | C8 | C9 | H9 | 3.0° | 122.0° |
| H5 | C9 | C8 | H8 | 5.2° | 122.7° |
| H8 | C8 | C9 | H9 | 125.7° | 0.6° |
