S0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N7 | sing | 1.46Å | 1.45Å | |
| N7 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| N7 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.46Å | |
| C1 | N4 | doub | 1.31Å | 1.38Å | Aromatic |
| C1 | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| N4 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N7 | N5 | 118.9° | 125.8° |
| C11 | N7 | C6 | 128.5° | 125.8° |
| N7 | C11 | H7 | 109.5° | 109.5° |
| N7 | C11 | H8 | 109.5° | 109.5° |
| N7 | C11 | H9 | 109.4° | 109.5° |
| N5 | N7 | C6 | 112.6° | 108.4° |
| N7 | N5 | C8 | 104.9° | 108.8° |
| N7 | C6 | C2 | 105.8° | 107.5° |
| N7 | C6 | H6 | 127.1° | 126.3° |
| N5 | C8 | C2 | 111.0° | 108.1° |
| N5 | C8 | H5 | 124.5° | 125.9° |
| C6 | C2 | C8 | 105.6° | 107.2° |
| C6 | C2 | C1 | 127.7° | 126.4° |
| C2 | C6 | H6 | 127.1° | 126.2° |
| C8 | C2 | C1 | 126.6° | 126.4° |
| C2 | C8 | H5 | 124.5° | 125.9° |
| C2 | C1 | N4 | 125.2° | 125.1° |
| C2 | C1 | N3 | 123.8° | 125.1° |
| N4 | C1 | N3 | 111.0° | 109.8° |
| C1 | N4 | C10 | 107.4° | 109.6° |
| C1 | N3 | C9 | 106.5° | 107.2° |
| C1 | N3 | H10 | 126.7° | 126.4° |
| N4 | C10 | C9 | 105.8° | 107.2° |
| N4 | C10 | C13 | 132.7° | 133.4° |
| N3 | C9 | C10 | 109.3° | 106.2° |
| N3 | C9 | C12 | 129.5° | 133.9° |
| C9 | N3 | H10 | 126.7° | 126.4° |
| C9 | C10 | C13 | 121.6° | 119.4° |
| C10 | C9 | C12 | 121.1° | 119.9° |
| C10 | C13 | C14 | 116.6° | 119.9° |
| C10 | C13 | H4 | 121.7° | 120.1° |
| C9 | C12 | C15 | 117.3° | 119.7° |
| C9 | C12 | H3 | 121.3° | 120.2° |
| C13 | C14 | C15 | 122.3° | 120.7° |
| C13 | C14 | H2 | 118.8° | 119.7° |
| C14 | C13 | H4 | 121.7° | 120.0° |
| C12 | C15 | C14 | 121.1° | 120.4° |
| C12 | C15 | H1 | 119.4° | 119.8° |
| C15 | C12 | H3 | 121.3° | 120.1° |
| C14 | C15 | H1 | 119.4° | 119.8° |
| C15 | C14 | H2 | 118.9° | 119.6° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N7 | N5 | C6 | 178.9° | 179.8° |
| C11 | N7 | N5 | C8 | 179.9° | 180.0° |
| C11 | N7 | C6 | C2 | 179.4° | 179.8° |
| C11 | N7 | C6 | H6 | 0.6° | 0.2° |
| N7 | C11 | H7 | H8 | 120.0° | 120.0° |
| N7 | C11 | H7 | H9 | 120.0° | 120.0° |
| N7 | C11 | H8 | H9 | 120.0° | 120.0° |
| N5 | N7 | C6 | C2 | 0.7° | 0.4° |
| N7 | N5 | C8 | C2 | 1.0° | 0.1° |
| N7 | N5 | C8 | H5 | 179.0° | 179.7° |
| N5 | N7 | C6 | H6 | 179.3° | 180.0° |
| N5 | N7 | C11 | H7 | 0.0° | 90.0° |
| N5 | N7 | C11 | H8 | 120.0° | 149.9° |
| N5 | N7 | C11 | H9 | 120.0° | 30.0° |
| C6 | N7 | N5 | C8 | 1.1° | 0.2° |
| N7 | C6 | C2 | H6 | 180.0° | 179.6° |
| N7 | C6 | C2 | C8 | 0.1° | 0.5° |
| N7 | C6 | C2 | C1 | 177.2° | 179.6° |
| C6 | N7 | C11 | H7 | 178.6° | 89.8° |
| C6 | N7 | C11 | H8 | 58.6° | 30.3° |
| C6 | N7 | C11 | H9 | 61.4° | 150.3° |
| N5 | C8 | C2 | C6 | 0.6° | 0.3° |
| N5 | C8 | C2 | H5 | 180.0° | 179.7° |
| N5 | C8 | C2 | C1 | 176.5° | 179.8° |
| C6 | C2 | C8 | C1 | 177.1° | 179.9° |
| C6 | C2 | C1 | N4 | 153.3° | 0.0° |
| C6 | C2 | C1 | N3 | 26.4° | 179.9° |
| C6 | C2 | C8 | H5 | 179.4° | 180.0° |
| C8 | C2 | C1 | N4 | 23.2° | 179.9° |
| C8 | C2 | C1 | N3 | 157.0° | 0.0° |
| C8 | C2 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | N4 | N3 | 179.7° | 179.9° |
| C2 | C1 | N4 | C10 | 179.9° | 180.0° |
| C2 | C1 | N3 | C9 | 179.7° | 180.0° |
| C1 | C2 | C8 | H5 | 3.5° | 0.1° |
| C1 | C2 | C6 | H6 | 2.9° | 0.1° |
| C2 | C1 | N3 | H10 | 0.3° | 0.1° |
| N4 | C1 | N3 | C9 | 0.0° | 0.0° |
| C1 | N4 | C10 | C9 | 0.3° | 0.0° |
| C1 | N4 | C10 | C13 | 179.3° | 179.7° |
| N4 | C1 | N3 | H10 | 180.0° | 180.0° |
| N3 | C1 | N4 | C10 | 0.2° | 0.0° |
| C1 | N3 | C9 | H10 | 180.0° | 179.9° |
| C1 | N3 | C9 | C10 | 0.2° | 0.0° |
| C1 | N3 | C9 | C12 | 179.7° | 180.0° |
| N4 | C10 | C9 | N3 | 0.3° | 0.0° |
| N4 | C10 | C9 | C13 | 179.7° | 179.7° |
| N4 | C10 | C9 | C12 | 179.6° | 180.0° |
| N4 | C10 | C13 | C14 | 179.2° | 179.9° |
| N4 | C10 | C13 | H4 | 0.8° | 0.1° |
| N3 | C9 | C10 | C12 | 179.9° | 180.0° |
| N3 | C9 | C10 | C13 | 179.4° | 179.7° |
| N3 | C9 | C12 | C15 | 179.4° | 180.0° |
| N3 | C9 | C12 | H3 | 0.6° | 0.0° |
| C9 | C10 | C13 | C14 | 1.2° | 0.3° |
| C10 | C9 | C12 | C15 | 0.5° | 0.0° |
| C10 | C9 | C12 | H3 | 179.5° | 180.0° |
| C9 | C10 | C13 | H4 | 178.8° | 179.7° |
| C10 | C9 | N3 | H10 | 179.8° | 180.0° |
| C13 | C10 | C9 | C12 | 0.7° | 0.3° |
| C10 | C13 | C14 | H4 | 180.0° | 180.0° |
| C10 | C13 | C14 | C15 | 0.6° | 0.0° |
| C10 | C13 | C14 | H2 | 179.4° | 179.9° |
| C9 | C12 | C15 | H3 | 180.0° | 180.0° |
| C9 | C12 | C15 | C14 | 1.1° | 0.3° |
| C9 | C12 | C15 | H1 | 178.9° | 180.0° |
| C12 | C9 | N3 | H10 | 0.3° | 0.0° |
| C13 | C14 | C15 | C12 | 0.6° | 0.3° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | H1 | 179.4° | 180.0° |
| C12 | C15 | C14 | H1 | 180.0° | 179.7° |
| C12 | C15 | C14 | H2 | 179.4° | 179.8° |
| C14 | C15 | C12 | H3 | 178.9° | 179.7° |
| C15 | C14 | C13 | H4 | 179.5° | 180.0° |
| H1 | C15 | C14 | H2 | 0.6° | 0.0° |
| H1 | C15 | C12 | H3 | 1.1° | 0.0° |
| H2 | C14 | C13 | H4 | 0.5° | 0.0° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
