0UW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.44Å | |
| N5 | C4 | doub | 1.30Å | 1.34Å | |
| N5 | N6 | sing | 1.40Å | 1.41Å | |
| C4 | N3 | sing | 1.38Å | 1.33Å | |
| N6 | C2 | sing | 1.35Å | 1.36Å | |
| N3 | C2 | sing | 1.35Å | 1.32Å | |
| C2 | O1 | doub | 1.22Å | 1.34Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 115.4° | 120.1° |
| C12 | C11 | C10 | 124.3° | 120.3° |
| C12 | C11 | H4 | 117.8° | 119.9° |
| C11 | C12 | H5 | 122.3° | 119.9° |
| C12 | C13 | C8 | 120.1° | 119.9° |
| C12 | C13 | H2 | 119.9° | 120.0° |
| C13 | C12 | H5 | 122.3° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.2° |
| C11 | C10 | H1 | 119.9° | 119.9° |
| C10 | C11 | H4 | 117.9° | 119.9° |
| C13 | C8 | C9 | 124.6° | 119.7° |
| C13 | C8 | C4 | 118.8° | 120.1° |
| C8 | C13 | H2 | 120.0° | 120.1° |
| C10 | C9 | C8 | 115.2° | 119.8° |
| C9 | C10 | H1 | 119.8° | 119.9° |
| C10 | C9 | H3 | 122.4° | 120.1° |
| C9 | C8 | C4 | 116.5° | 120.1° |
| C8 | C9 | H3 | 122.4° | 120.1° |
| C8 | C4 | N5 | 124.1° | 125.8° |
| C8 | C4 | N3 | 123.8° | 125.7° |
| C4 | N5 | N6 | 104.8° | 108.1° |
| N5 | C4 | N3 | 112.1° | 108.5° |
| N5 | N6 | C2 | 106.2° | 107.5° |
| N5 | N6 | H7 | 126.9° | 126.2° |
| C4 | N3 | C2 | 106.8° | 108.3° |
| C4 | N3 | H6 | 126.6° | 125.9° |
| N6 | C2 | N3 | 110.0° | 107.6° |
| N6 | C2 | O1 | 122.3° | 126.2° |
| C2 | N6 | H7 | 126.9° | 126.2° |
| N3 | C2 | O1 | 127.7° | 126.2° |
| C2 | N3 | H6 | 126.6° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C12 | C11 | C10 | H4 | 180.0° | 179.6° |
| C11 | C12 | C13 | C8 | 3.7° | 0.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.4° |
| C12 | C11 | C10 | H1 | 179.1° | 180.0° |
| C11 | C12 | C13 | H2 | 176.4° | 179.9° |
| C13 | C12 | C11 | C10 | 1.3° | 0.2° |
| C12 | C13 | C8 | H2 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 4.1° | 0.0° |
| C12 | C13 | C8 | C4 | 179.7° | 179.7° |
| C13 | C12 | C11 | H4 | 178.7° | 179.7° |
| C11 | C10 | C9 | H1 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 0.7° | 0.4° |
| C11 | C10 | C9 | H3 | 179.3° | 179.5° |
| C10 | C11 | C12 | H5 | 178.7° | 180.0° |
| C13 | C8 | C9 | C10 | 1.8° | 0.2° |
| C13 | C8 | C9 | C4 | 176.2° | 179.8° |
| C13 | C8 | C4 | N5 | 0.8° | 179.7° |
| C13 | C8 | C4 | N3 | 177.8° | 0.3° |
| C13 | C8 | C9 | H3 | 178.2° | 179.7° |
| C8 | C13 | C12 | H5 | 176.3° | 179.7° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C4 | 178.0° | 180.0° |
| C9 | C10 | C11 | H4 | 179.1° | 180.0° |
| C9 | C8 | C4 | N5 | 177.2° | 0.1° |
| C9 | C8 | C4 | N3 | 1.3° | 179.9° |
| C8 | C9 | C10 | H1 | 179.3° | 180.0° |
| C9 | C8 | C13 | H2 | 175.9° | 179.9° |
| C8 | C4 | N5 | N3 | 178.7° | 180.0° |
| C8 | C4 | N5 | N6 | 177.5° | 179.8° |
| C8 | C4 | N3 | C2 | 178.6° | 180.0° |
| C4 | C8 | C13 | H2 | 0.2° | 0.3° |
| C4 | C8 | C9 | H3 | 2.0° | 0.1° |
| C8 | C4 | N3 | H6 | 1.4° | 0.3° |
| C4 | N5 | N6 | C2 | 1.9° | 0.4° |
| N5 | C4 | N3 | C2 | 0.1° | 0.0° |
| N5 | C4 | N3 | H6 | 179.9° | 179.6° |
| C4 | N5 | N6 | H7 | 178.1° | 180.0° |
| N6 | N5 | C4 | N3 | 1.3° | 0.2° |
| N5 | N6 | C2 | H7 | 180.0° | 179.6° |
| N5 | N6 | C2 | N3 | 1.9° | 0.4° |
| N5 | N6 | C2 | O1 | 178.8° | 179.6° |
| C4 | N3 | C2 | N6 | 1.1° | 0.3° |
| C4 | N3 | C2 | H6 | 180.0° | 179.6° |
| C4 | N3 | C2 | O1 | 179.6° | 179.8° |
| N6 | C2 | N3 | O1 | 179.3° | 180.0° |
| N6 | C2 | N3 | H6 | 178.9° | 179.9° |
| N3 | C2 | N6 | H7 | 178.1° | 180.0° |
| O1 | C2 | N3 | H6 | 0.4° | 0.1° |
| O1 | C2 | N6 | H7 | 1.2° | 0.0° |
| H1 | C10 | C9 | H3 | 0.7° | 0.1° |
| H1 | C10 | C11 | H4 | 0.9° | 0.5° |
| H2 | C13 | C12 | H5 | 3.7° | 0.3° |
| H4 | C11 | C12 | H5 | 1.3° | 0.5° |
