1XM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| N9 | N8 | sing | 1.40Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.35Å | |
| C11 | C2 | sing | 1.46Å | 1.39Å | |
| C11 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.36Å | |
| C7 | N6 | sing | 1.37Å | 1.36Å | |
| N3 | C4 | sing | 1.33Å | 1.37Å | |
| N6 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | S5 | doub | 1.71Å | 1.78Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N9 | N8 | 110.2° | 109.3° |
| N9 | C10 | C11 | 106.5° | 108.1° |
| N9 | C10 | H5 | 126.8° | 126.0° |
| N9 | N8 | C7 | 109.3° | 108.5° |
| N9 | N8 | H4 | 125.4° | 125.8° |
| C10 | C11 | C2 | 131.8° | 134.5° |
| C10 | C11 | C7 | 107.2° | 107.2° |
| C11 | C10 | H5 | 126.8° | 126.0° |
| N8 | C7 | C11 | 106.9° | 107.0° |
| N8 | C7 | N6 | 131.7° | 134.5° |
| C7 | N8 | H4 | 125.4° | 125.7° |
| N1 | C2 | C11 | 121.8° | 120.8° |
| N1 | C2 | N3 | 122.2° | 120.7° |
| C2 | N1 | H1 | 120.0° | 120.0° |
| C2 | N1 | H2 | 120.0° | 120.0° |
| C2 | C11 | C7 | 121.0° | 118.3° |
| C11 | C2 | N3 | 116.0° | 118.5° |
| C11 | C7 | N6 | 121.4° | 118.6° |
| C2 | N3 | C4 | 122.4° | 121.4° |
| C7 | N6 | C4 | 117.2° | 120.5° |
| C7 | N6 | H3 | 121.4° | 119.8° |
| N3 | C4 | N6 | 122.0° | 122.6° |
| N3 | C4 | S5 | 121.1° | 118.7° |
| N6 | C4 | S5 | 116.9° | 118.7° |
| C4 | N6 | H3 | 121.4° | 119.7° |
| H1 | N1 | H2 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | N9 | N8 | C7 | 0.1° | 0.0° |
| N9 | C10 | C11 | C2 | 179.5° | 179.5° |
| N9 | C10 | C11 | C7 | 0.0° | 0.4° |
| C10 | N9 | N8 | H4 | 179.9° | 180.0° |
| N8 | N9 | C10 | C11 | 0.1° | 0.2° |
| N9 | N8 | C7 | H4 | 180.0° | 180.0° |
| N9 | N8 | C7 | C11 | 0.1° | 0.3° |
| N9 | N8 | C7 | N6 | 179.6° | 180.0° |
| N8 | N9 | C10 | H5 | 180.0° | 180.0° |
| C10 | C11 | C7 | N8 | 0.0° | 0.4° |
| C10 | C11 | C2 | N1 | 0.3° | 0.8° |
| C10 | C11 | C2 | C7 | 179.4° | 179.1° |
| C10 | C11 | C2 | N3 | 179.6° | 179.6° |
| C10 | C11 | C7 | N6 | 179.7° | 179.8° |
| N8 | C7 | C11 | C2 | 179.6° | 179.7° |
| N8 | C7 | C11 | N6 | 179.8° | 179.8° |
| N8 | C7 | N6 | C4 | 179.4° | 180.0° |
| N8 | C7 | N6 | H3 | 0.6° | 0.0° |
| N1 | C2 | C11 | N3 | 179.9° | 179.6° |
| N1 | C2 | C11 | C7 | 179.8° | 179.8° |
| N1 | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | N1 | H1 | H2 | 180.0° | 179.7° |
| C2 | C11 | C7 | N6 | 0.2° | 0.5° |
| C11 | C2 | N3 | C4 | 0.4° | 0.3° |
| C11 | C2 | N1 | H1 | 179.9° | 179.7° |
| C11 | C2 | N1 | H2 | 0.1° | 0.6° |
| C2 | C11 | C10 | H5 | 0.5° | 0.7° |
| C7 | C11 | C2 | N3 | 0.2° | 0.5° |
| C11 | C7 | N6 | C4 | 0.3° | 0.2° |
| C11 | C7 | N6 | H3 | 179.7° | 179.8° |
| C11 | C7 | N8 | H4 | 179.9° | 179.8° |
| C7 | C11 | C10 | H5 | 180.0° | 179.8° |
| C2 | N3 | C4 | N6 | 0.6° | 0.1° |
| C2 | N3 | C4 | S5 | 179.7° | 179.9° |
| N3 | C2 | N1 | H1 | 0.0° | 0.1° |
| N3 | C2 | N1 | H2 | 180.0° | 179.8° |
| C7 | N6 | C4 | N3 | 0.5° | 0.0° |
| C7 | N6 | C4 | H3 | 180.0° | 180.0° |
| C7 | N6 | C4 | S5 | 179.7° | 180.0° |
| N6 | C7 | N8 | H4 | 0.3° | 0.0° |
| N3 | C4 | N6 | S5 | 179.8° | 180.0° |
| N3 | C4 | N6 | H3 | 179.5° | 180.0° |
| S5 | C4 | N6 | H3 | 0.3° | 0.0° |
