ZZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O3 | doub | 1.21Å | 1.21Å | |
| C2 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| N6 | N7 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| N7 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | H1 | sing | 0.95Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 118.8° | 118.8° |
| O1 | C2 | C4 | 120.9° | 120.9° |
| C2 | O1 | H1 | 109.5° | 109.5° |
| O3 | C2 | C4 | 120.3° | 120.3° |
| C2 | C4 | C5 | 126.9° | 126.9° |
| C2 | C4 | C8 | 126.2° | 126.2° |
| C5 | C4 | C8 | 106.9° | 106.9° |
| C4 | C5 | N6 | 108.0° | 108.0° |
| C4 | C5 | H5 | 126.0° | 126.0° |
| C4 | C8 | N7 | 108.0° | 108.0° |
| C4 | C8 | H8 | 126.0° | 126.0° |
| C5 | N6 | N7 | 109.2° | 109.2° |
| N6 | C5 | H5 | 126.0° | 126.0° |
| N6 | N7 | C8 | 107.8° | 107.8° |
| N6 | N7 | C9 | 126.4° | 126.4° |
| C8 | N7 | C9 | 125.8° | 125.8° |
| N7 | C8 | H8 | 126.0° | 126.0° |
| N7 | C9 | C10 | 120.8° | 120.8° |
| N7 | C9 | C14 | 120.2° | 120.2° |
| C10 | C9 | C14 | 119.0° | 119.0° |
| C9 | C10 | C11 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C9 | C14 | C13 | 120.6° | 120.6° |
| C9 | C14 | H14 | 119.7° | 119.7° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.8° | 119.8° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H11 | 119.8° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.8° | 119.8° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C13 | C14 | H14 | 119.7° | 119.7° |
| C14 | C13 | H13 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.9° | 179.9° |
| O1 | C2 | C4 | C5 | 3.1° | 3.1° |
| O1 | C2 | C4 | C8 | 177.5° | 177.5° |
| O3 | C2 | C4 | C5 | 176.8° | 176.8° |
| O3 | C2 | C4 | C8 | 2.6° | 2.6° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C2 | C4 | C5 | C8 | 179.5° | 179.5° |
| C2 | C4 | C5 | N6 | 179.7° | 179.7° |
| C2 | C4 | C8 | N7 | 179.9° | 179.9° |
| C4 | C2 | O1 | H1 | 179.9° | 179.9° |
| C2 | C4 | C5 | H5 | 0.3° | 0.3° |
| C2 | C4 | C8 | H8 | 0.2° | 0.2° |
| C4 | C5 | N6 | H5 | 180.0° | 180.0° |
| C4 | C5 | N6 | N7 | 0.3° | 0.3° |
| C5 | C4 | C8 | N7 | 0.7° | 0.7° |
| C5 | C4 | C8 | H8 | 179.3° | 179.3° |
| C8 | C4 | C5 | N6 | 0.2° | 0.2° |
| C4 | C8 | N7 | N6 | 0.8° | 0.8° |
| C4 | C8 | N7 | H8 | 180.0° | 180.0° |
| C4 | C8 | N7 | C9 | 179.4° | 179.4° |
| C8 | C4 | C5 | H5 | 179.8° | 179.8° |
| C5 | N6 | N7 | C8 | 0.7° | 0.7° |
| C5 | N6 | N7 | C9 | 179.3° | 179.3° |
| N6 | N7 | C8 | C9 | 178.6° | 178.6° |
| N6 | N7 | C9 | C10 | 155.3° | 155.3° |
| N6 | N7 | C9 | C14 | 25.6° | 25.6° |
| N7 | N6 | C5 | H5 | 179.7° | 179.7° |
| N6 | N7 | C8 | H8 | 179.2° | 179.2° |
| C8 | N7 | C9 | C10 | 26.4° | 26.4° |
| C8 | N7 | C9 | C14 | 152.8° | 152.8° |
| N7 | C9 | C10 | C14 | 179.2° | 179.2° |
| N7 | C9 | C10 | C11 | 179.0° | 179.0° |
| N7 | C9 | C14 | C13 | 179.4° | 179.4° |
| C9 | N7 | C8 | H8 | 0.5° | 0.6° |
| N7 | C9 | C10 | H10 | 1.0° | 1.0° |
| N7 | C9 | C14 | H14 | 0.6° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C14 | C13 | 0.2° | 0.2° |
| C10 | C9 | C14 | H14 | 179.8° | 179.8° |
| C9 | C10 | C11 | H11 | 179.8° | 179.8° |
| C14 | C9 | C10 | C11 | 0.2° | 0.2° |
| C9 | C14 | C13 | C12 | 0.5° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C14 | C13 | H13 | 179.5° | 179.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.5° |
| C12 | C11 | C10 | H10 | 179.8° | 179.8° |
| C11 | C12 | C13 | H13 | 179.5° | 179.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 179.5° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| C14 | C13 | C12 | H12 | 179.5° | 179.5° |
| H10 | C10 | C11 | H11 | 0.2° | 0.2° |
| H14 | C14 | C13 | H13 | 0.5° | 0.5° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.5° | 0.5° |
