ZS0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N5 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C9 | sing | 1.41Å | 1.47Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N8 | sing | 1.39Å | 1.39Å | |
| N3 | C4 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.30Å | Aromatic |
| N6 | C7 | sing | 1.34Å | 1.35Å | |
| N6 | C9 | sing | 1.35Å | 1.36Å | |
| C7 | N8 | sing | 1.35Å | 1.36Å | |
| C7 | S11 | doub | 1.71Å | 1.72Å | |
| N8 | C12 | sing | 1.47Å | 1.48Å | |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | F19 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 107.2° | 106.3° |
| C2 | C1 | C9 | 118.4° | 119.2° |
| C1 | C2 | N3 | 106.1° | 107.2° |
| C1 | C2 | N8 | 120.0° | 118.9° |
| N5 | C1 | C9 | 134.4° | 134.6° |
| C1 | N5 | C4 | 109.3° | 107.0° |
| C1 | N5 | H5 | 125.4° | 126.5° |
| C1 | C9 | N6 | 117.4° | 119.2° |
| C1 | C9 | O10 | 122.3° | 120.4° |
| N3 | C2 | N8 | 133.9° | 133.9° |
| C2 | N3 | C4 | 107.8° | 109.8° |
| C2 | N8 | C7 | 120.0° | 120.1° |
| C2 | N8 | C12 | 118.4° | 120.0° |
| N3 | C4 | N5 | 109.6° | 109.7° |
| N3 | C4 | H4 | 125.2° | 125.1° |
| C4 | N5 | H5 | 125.3° | 126.4° |
| N5 | C4 | H4 | 125.2° | 125.2° |
| C7 | N6 | C9 | 122.6° | 121.0° |
| N6 | C7 | N8 | 121.6° | 121.7° |
| N6 | C7 | S11 | 117.6° | 119.2° |
| C7 | N6 | H6 | 118.7° | 119.5° |
| N6 | C9 | O10 | 120.4° | 120.4° |
| C9 | N6 | H6 | 118.7° | 119.5° |
| N8 | C7 | S11 | 120.8° | 119.1° |
| C7 | N8 | C12 | 121.6° | 120.0° |
| N8 | C12 | C13 | 119.0° | 109.5° |
| N8 | C12 | H121 | 107.0° | 109.5° |
| N8 | C12 | H122 | 107.1° | 109.5° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C12 | C13 | C18 | 118.0° | 120.0° |
| C13 | C12 | H121 | 107.1° | 109.5° |
| C13 | C12 | H122 | 107.1° | 109.5° |
| C14 | C13 | C18 | 120.8° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C13 | C18 | C17 | 119.8° | 120.0° |
| C13 | C18 | H18 | 120.1° | 119.9° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.0° |
| C15 | C16 | F19 | 119.6° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C17 | C16 | F19 | 119.5° | 120.0° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | C9 | 179.7° | 179.8° |
| C1 | C2 | N3 | N8 | 177.8° | 180.0° |
| C1 | C2 | N3 | C4 | 0.7° | 0.0° |
| C2 | C1 | N5 | C4 | 0.3° | 0.0° |
| C2 | C1 | C9 | N6 | 2.1° | 0.1° |
| C1 | C2 | N8 | C7 | 0.5° | 0.0° |
| C1 | C2 | N8 | C12 | 177.7° | 180.0° |
| C2 | C1 | C9 | O10 | 178.3° | 180.0° |
| C2 | C1 | N5 | H5 | 179.7° | 180.0° |
| N5 | C1 | C2 | N3 | 0.6° | 0.0° |
| N5 | C1 | C2 | N8 | 178.8° | 180.0° |
| C1 | N5 | C4 | N3 | 0.2° | 0.0° |
| C1 | N5 | C4 | H5 | 180.0° | 180.0° |
| N5 | C1 | C9 | N6 | 177.6° | 179.7° |
| N5 | C1 | C9 | O10 | 2.0° | 0.3° |
| C1 | N5 | C4 | H4 | 179.8° | 180.0° |
| C9 | C1 | C2 | N3 | 179.1° | 179.8° |
| C9 | C1 | C2 | N8 | 1.0° | 0.2° |
| C9 | C1 | N5 | C4 | 179.4° | 179.8° |
| C1 | C9 | N6 | C7 | 1.8° | 0.6° |
| C1 | C9 | N6 | O10 | 179.6° | 179.9° |
| C9 | C1 | N5 | H5 | 0.5° | 0.2° |
| C1 | C9 | N6 | H6 | 178.2° | 179.7° |
| C2 | N3 | C4 | N5 | 0.6° | 0.0° |
| N3 | C2 | N8 | C7 | 177.0° | 180.0° |
| N3 | C2 | N8 | C12 | 4.8° | 0.0° |
| C2 | N3 | C4 | H4 | 179.4° | 180.0° |
| N8 | C2 | N3 | C4 | 178.5° | 180.0° |
| C2 | N8 | C7 | N6 | 0.9° | 0.6° |
| C2 | N8 | C7 | C12 | 178.1° | 180.0° |
| C2 | N8 | C7 | S11 | 179.8° | 179.7° |
| C2 | N8 | C12 | C13 | 103.1° | 90.0° |
| C2 | N8 | C12 | H121 | 18.3° | 150.0° |
| C2 | N8 | C12 | H122 | 135.6° | 30.0° |
| N3 | C4 | N5 | H4 | 180.0° | 180.0° |
| N3 | C4 | N5 | H5 | 179.8° | 180.0° |
| C7 | N6 | C9 | H6 | 180.0° | 179.1° |
| N6 | C7 | N8 | S11 | 179.3° | 179.2° |
| N6 | C7 | N8 | C12 | 177.2° | 179.5° |
| C7 | N6 | C9 | O10 | 178.6° | 179.5° |
| C9 | N6 | C7 | N8 | 0.3° | 0.9° |
| C9 | N6 | C7 | S11 | 179.0° | 180.0° |
| C7 | N8 | C12 | C13 | 78.8° | 90.0° |
| N8 | C7 | N6 | H6 | 179.7° | 180.0° |
| C7 | N8 | C12 | H121 | 159.9° | 29.9° |
| C7 | N8 | C12 | H122 | 42.6° | 150.0° |
| S11 | C7 | N8 | C12 | 2.1° | 0.3° |
| S11 | C7 | N6 | H6 | 1.0° | 0.9° |
| N8 | C12 | C13 | H121 | 121.3° | 120.0° |
| N8 | C12 | C13 | H122 | 121.4° | 120.0° |
| N8 | C12 | C13 | C14 | 49.4° | 90.0° |
| N8 | C12 | C13 | C18 | 132.9° | 90.3° |
| N8 | C12 | H121 | H122 | 115.7° | 120.0° |
| O10 | C9 | N6 | H6 | 1.4° | 0.4° |
| C12 | C13 | C14 | C18 | 177.7° | 179.7° |
| C12 | C13 | C14 | C15 | 178.8° | 180.0° |
| C12 | C13 | C18 | C17 | 178.6° | 179.8° |
| C13 | C12 | H121 | H122 | 115.7° | 120.0° |
| C12 | C13 | C14 | H14 | 1.2° | 0.0° |
| C12 | C13 | C18 | H18 | 1.4° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 0.8° | 0.5° |
| C14 | C13 | C12 | H121 | 72.0° | 30.0° |
| C14 | C13 | C12 | H122 | 170.7° | 150.0° |
| C14 | C13 | C18 | H18 | 179.2° | 179.8° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C18 | C13 | C14 | C15 | 1.0° | 0.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C18 | C13 | C12 | H121 | 105.8° | 149.8° |
| C18 | C13 | C12 | H122 | 11.5° | 29.7° |
| C18 | C13 | C14 | H14 | 178.9° | 179.8° |
| C13 | C18 | C17 | H17 | 179.9° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | F19 | 179.9° | 180.0° |
| C15 | C16 | C17 | F19 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.3° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| F19 | C16 | C17 | C18 | 179.9° | 179.8° |
| F19 | C16 | C15 | H15 | 0.1° | 0.0° |
| F19 | C16 | C17 | H17 | 0.1° | 0.1° |
| H5 | N5 | C4 | H4 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.6° | 0.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.0° |
