IWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N7 | sing | 1.39Å | 1.38Å | |
| C3 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C10 | sing | 1.34Å | 1.33Å | |
| N5 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | C12 | sing | 1.34Å | 1.37Å | Aromatic |
| N7 | C10 | sing | 1.34Å | 1.35Å | |
| C8 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O14 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 119.0° | 118.1° |
| C2 | C1 | C4 | 118.6° | 121.9° |
| C1 | C2 | N5 | 117.4° | 118.4° |
| C1 | C2 | N6 | 132.2° | 133.3° |
| C3 | C1 | C4 | 122.3° | 120.0° |
| C1 | C3 | N7 | 119.4° | 118.9° |
| C1 | C3 | C8 | 121.3° | 119.6° |
| C1 | C4 | C9 | 115.2° | 119.6° |
| C1 | C4 | H1 | 122.4° | 120.2° |
| N5 | C2 | N6 | 110.3° | 108.4° |
| C2 | N5 | C10 | 120.8° | 120.8° |
| C2 | N5 | C11 | 105.9° | 106.7° |
| C2 | N6 | C12 | 107.8° | 109.3° |
| N7 | C3 | C8 | 119.3° | 121.4° |
| C3 | N7 | C10 | 120.0° | 121.1° |
| C3 | N7 | H4 | 120.0° | 119.5° |
| C3 | C8 | C13 | 116.6° | 119.8° |
| C3 | C8 | H2 | 121.7° | 120.1° |
| C4 | C9 | C13 | 123.2° | 120.4° |
| C9 | C4 | H1 | 122.4° | 120.2° |
| C4 | C9 | H5 | 118.4° | 119.8° |
| C10 | N5 | C11 | 133.2° | 132.6° |
| N5 | C10 | N7 | 123.4° | 122.8° |
| N5 | C10 | O14 | 117.3° | 118.6° |
| N5 | C11 | C12 | 107.2° | 107.1° |
| N5 | C11 | H6 | 126.4° | 126.5° |
| N6 | C12 | C11 | 108.7° | 108.6° |
| N6 | C12 | H7 | 125.6° | 125.7° |
| N7 | C10 | O14 | 119.2° | 118.6° |
| C10 | N7 | H4 | 120.0° | 119.5° |
| C8 | C13 | C9 | 121.2° | 120.6° |
| C13 | C8 | H2 | 121.7° | 120.1° |
| C8 | C13 | H3 | 119.4° | 119.6° |
| C9 | C13 | H3 | 119.4° | 119.7° |
| C13 | C9 | H5 | 118.4° | 119.8° |
| C12 | C11 | H6 | 126.4° | 126.5° |
| C11 | C12 | H7 | 125.7° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 177.3° | 179.9° |
| C1 | C2 | N5 | N6 | 177.2° | 180.0° |
| C2 | C1 | C3 | N7 | 1.4° | 0.0° |
| C2 | C1 | C3 | C8 | 177.5° | 180.0° |
| C2 | C1 | C4 | C9 | 178.5° | 180.0° |
| C1 | C2 | N5 | C10 | 0.5° | 0.0° |
| C1 | C2 | N5 | C11 | 179.1° | 180.0° |
| C1 | C2 | N6 | C12 | 177.5° | 180.0° |
| C2 | C1 | C4 | H1 | 1.5° | 0.2° |
| C3 | C1 | C2 | N5 | 1.2° | 0.0° |
| C3 | C1 | C2 | N6 | 175.2° | 180.0° |
| C1 | C3 | N7 | C8 | 178.9° | 180.0° |
| C3 | C1 | C4 | C9 | 1.1° | 0.1° |
| C1 | C3 | N7 | C10 | 0.8° | 0.0° |
| C1 | C3 | C8 | C13 | 1.0° | 0.3° |
| C3 | C1 | C4 | H1 | 178.9° | 179.7° |
| C1 | C3 | C8 | H2 | 179.0° | 179.7° |
| C1 | C3 | N7 | H4 | 179.2° | 180.0° |
| C4 | C1 | C2 | N5 | 178.7° | 180.0° |
| C4 | C1 | C2 | N6 | 2.2° | 0.1° |
| C4 | C1 | C3 | N7 | 178.7° | 180.0° |
| C4 | C1 | C3 | C8 | 0.1° | 0.0° |
| C1 | C4 | C9 | H1 | 180.0° | 179.8° |
| C1 | C4 | C9 | C13 | 1.1° | 0.2° |
| C1 | C4 | C9 | H5 | 178.9° | 179.7° |
| C2 | N5 | C10 | C11 | 178.0° | 180.0° |
| N5 | C2 | N6 | C12 | 0.8° | 0.0° |
| C2 | N5 | C10 | N7 | 0.0° | 0.1° |
| C2 | N5 | C10 | O14 | 178.8° | 180.0° |
| C2 | N5 | C11 | C12 | 2.1° | 0.0° |
| C2 | N5 | C11 | H6 | 177.9° | 179.9° |
| N6 | C2 | N5 | C10 | 176.7° | 180.0° |
| N6 | C2 | N5 | C11 | 1.9° | 0.0° |
| C2 | N6 | C12 | C11 | 0.5° | 0.0° |
| C2 | N6 | C12 | H7 | 179.5° | 180.0° |
| C3 | N7 | C10 | N5 | 0.1° | 0.1° |
| C3 | N7 | C10 | H4 | 180.0° | 180.0° |
| N7 | C3 | C8 | C13 | 179.9° | 179.7° |
| C3 | N7 | C10 | O14 | 178.7° | 180.0° |
| N7 | C3 | C8 | H2 | 0.2° | 0.3° |
| C8 | C3 | N7 | C10 | 178.0° | 180.0° |
| C3 | C8 | C13 | H2 | 180.0° | 179.4° |
| C3 | C8 | C13 | C9 | 1.1° | 0.6° |
| C3 | C8 | C13 | H3 | 178.9° | 179.5° |
| C8 | C3 | N7 | H4 | 2.0° | 0.0° |
| C4 | C9 | C13 | C8 | 0.1° | 0.5° |
| C4 | C9 | C13 | H5 | 180.0° | 179.9° |
| C4 | C9 | C13 | H3 | 179.9° | 179.5° |
| N5 | C10 | N7 | O14 | 178.8° | 179.9° |
| C10 | N5 | C11 | C12 | 176.1° | 180.0° |
| N5 | C10 | N7 | H4 | 179.9° | 180.0° |
| C10 | N5 | C11 | H6 | 3.9° | 0.1° |
| N5 | C11 | C12 | N6 | 1.7° | 0.0° |
| C11 | N5 | C10 | N7 | 178.0° | 179.9° |
| C11 | N5 | C10 | O14 | 0.8° | 0.0° |
| N5 | C11 | C12 | H6 | 180.0° | 180.0° |
| N5 | C11 | C12 | H7 | 178.3° | 180.0° |
| N6 | C12 | C11 | H7 | 180.0° | 180.0° |
| N6 | C12 | C11 | H6 | 178.3° | 180.0° |
| C8 | C13 | C9 | H3 | 180.0° | 180.0° |
| C8 | C13 | C9 | H5 | 179.9° | 179.4° |
| C13 | C9 | C4 | H1 | 179.0° | 180.0° |
| C9 | C13 | C8 | H2 | 178.9° | 180.0° |
| O14 | C10 | N7 | H4 | 1.3° | 0.0° |
| H1 | C4 | C9 | H5 | 1.0° | 0.1° |
| H2 | C8 | C13 | H3 | 1.1° | 0.0° |
| H3 | C13 | C9 | H5 | 0.1° | 0.6° |
| H6 | C11 | C12 | H7 | 1.6° | 0.0° |
