3WA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| N9 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| N10 | C4 | sing | 1.38Å | 1.38Å | |
| C4 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| N6 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.47Å | 1.48Å | |
| C2 | N5 | sing | 1.37Å | 1.37Å | |
| C3 | O8 | doub | 1.22Å | 1.22Å | |
| C3 | C7 | sing | 1.42Å | 1.42Å | |
| N5 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C7 | doub | 1.35Å | 1.35Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N9 | C4 | 120.8° | 121.1° |
| N9 | C12 | N6 | 123.9° | 122.9° |
| N9 | C12 | H3 | 118.0° | 118.5° |
| N9 | C4 | N10 | 120.1° | 121.0° |
| N9 | C4 | C1 | 118.2° | 118.0° |
| C12 | N6 | C2 | 119.7° | 120.6° |
| N6 | C12 | H3 | 118.0° | 118.6° |
| N10 | C4 | C1 | 121.4° | 121.0° |
| C4 | N10 | H5 | 109.5° | 120.0° |
| C4 | N10 | H6 | 109.5° | 120.0° |
| C4 | C1 | C2 | 118.1° | 118.8° |
| C4 | C1 | C3 | 123.9° | 122.3° |
| N6 | C2 | C1 | 119.1° | 118.6° |
| N6 | C2 | N5 | 121.8° | 121.9° |
| C2 | C1 | C3 | 117.9° | 118.8° |
| C1 | C2 | N5 | 119.0° | 119.5° |
| C1 | C3 | O8 | 122.3° | 121.3° |
| C1 | C3 | C7 | 118.2° | 117.5° |
| C2 | N5 | C11 | 122.4° | 121.6° |
| C2 | N5 | H4 | 118.8° | 119.2° |
| O8 | C3 | C7 | 119.5° | 121.2° |
| C3 | C7 | C11 | 119.8° | 120.0° |
| C3 | C7 | H1 | 120.1° | 120.0° |
| N5 | C11 | C7 | 122.6° | 122.6° |
| N5 | C11 | H2 | 118.7° | 118.7° |
| C11 | N5 | H4 | 118.8° | 119.2° |
| C11 | C7 | H1 | 120.1° | 120.0° |
| C7 | C11 | H2 | 118.7° | 118.8° |
| H5 | N10 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C12 | N6 | H3 | 180.0° | 180.0° |
| C12 | N9 | C4 | N10 | 175.0° | 180.0° |
| C12 | N9 | C4 | C1 | 1.9° | 0.6° |
| N9 | C12 | N6 | C2 | 4.2° | 0.0° |
| C4 | N9 | C12 | N6 | 1.1° | 0.3° |
| N9 | C4 | N10 | C1 | 172.8° | 179.4° |
| N9 | C4 | C1 | C2 | 1.9° | 0.6° |
| N9 | C4 | C1 | C3 | 175.2° | 179.7° |
| C4 | N9 | C12 | H3 | 178.9° | 179.7° |
| N9 | C4 | N10 | H5 | 0.0° | 179.4° |
| N9 | C4 | N10 | H6 | 120.0° | 0.6° |
| C12 | N6 | C2 | C1 | 3.9° | 0.0° |
| C12 | N6 | C2 | N5 | 178.7° | 180.0° |
| N10 | C4 | C1 | C2 | 174.9° | 179.9° |
| N10 | C4 | C1 | C3 | 2.2° | 0.3° |
| C4 | N10 | H5 | H6 | 120.0° | 180.0° |
| C4 | C1 | C2 | N6 | 1.0° | 0.3° |
| C4 | C1 | C2 | C3 | 177.3° | 179.7° |
| C4 | C1 | C2 | N5 | 178.4° | 179.7° |
| C4 | C1 | C3 | O8 | 2.3° | 0.3° |
| C4 | C1 | C3 | C7 | 179.1° | 179.7° |
| C1 | C4 | N10 | H5 | 172.8° | 0.1° |
| C1 | C4 | N10 | H6 | 52.8° | 180.0° |
| N6 | C2 | C1 | N5 | 177.4° | 180.0° |
| N6 | C2 | C1 | C3 | 178.3° | 180.0° |
| N6 | C2 | N5 | C11 | 179.2° | 180.0° |
| C2 | N6 | C12 | H3 | 175.8° | 180.0° |
| N6 | C2 | N5 | H4 | 0.8° | 0.0° |
| C2 | C1 | C3 | O8 | 174.8° | 180.0° |
| C2 | C1 | C3 | C7 | 3.7° | 0.0° |
| C1 | C2 | N5 | C11 | 1.9° | 0.0° |
| C1 | C2 | N5 | H4 | 178.1° | 180.0° |
| C3 | C1 | C2 | N5 | 4.3° | 0.0° |
| C1 | C3 | O8 | C7 | 178.5° | 180.0° |
| C1 | C3 | C7 | C11 | 0.7° | 0.0° |
| C1 | C3 | C7 | H1 | 179.3° | 180.0° |
| C2 | N5 | C11 | H4 | 180.0° | 180.0° |
| C2 | N5 | C11 | C7 | 1.4° | 0.0° |
| C2 | N5 | C11 | H2 | 178.6° | 180.0° |
| O8 | C3 | C7 | C11 | 177.9° | 180.0° |
| O8 | C3 | C7 | H1 | 2.1° | 0.0° |
| C3 | C7 | C11 | N5 | 2.0° | 0.0° |
| C3 | C7 | C11 | H1 | 180.0° | 180.0° |
| C3 | C7 | C11 | H2 | 178.0° | 180.0° |
| N5 | C11 | C7 | H2 | 180.0° | 180.0° |
| N5 | C11 | C7 | H1 | 178.1° | 180.0° |
| C7 | C11 | N5 | H4 | 178.6° | 180.0° |
| H1 | C7 | C11 | H2 | 1.9° | 0.0° |
| H2 | C11 | N5 | H4 | 1.4° | 0.0° |
