GQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| N16 | O17 | sing | 1.42Å | 1.39Å | |
| N16 | C15 | sing | 1.35Å | 1.33Å | |
| C10 | C15 | sing | 1.48Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O19 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.48Å | 1.50Å | |
| O18 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N7 | sing | 1.35Å | 1.35Å | |
| N7 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| O17 | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C14 | C13 | 120.1° | 120.3° |
| C14 | C9 | C10 | 120.3° | 120.2° |
| C9 | C14 | H3 | 119.9° | 119.9° |
| C14 | C9 | H11 | 119.8° | 119.9° |
| C14 | C13 | C12 | 120.3° | 120.2° |
| C14 | C13 | H2 | 119.9° | 119.9° |
| C13 | C14 | H3 | 120.0° | 119.8° |
| C9 | C10 | C15 | 121.0° | 120.1° |
| C9 | C10 | C11 | 119.3° | 119.8° |
| C10 | C9 | H11 | 119.8° | 120.0° |
| C13 | C12 | C11 | 119.4° | 119.8° |
| C13 | C12 | C8 | 120.7° | 120.1° |
| C12 | C13 | H2 | 119.8° | 119.9° |
| O17 | N16 | C15 | 118.8° | 120.0° |
| N16 | O17 | H4 | 109.5° | 114.0° |
| O17 | N16 | H12 | 120.6° | 120.0° |
| N16 | C15 | C10 | 117.2° | 120.0° |
| N16 | C15 | O19 | 121.7° | 120.0° |
| C15 | N16 | H12 | 120.6° | 120.0° |
| C15 | C10 | C11 | 119.7° | 120.1° |
| C10 | C15 | O19 | 121.2° | 120.0° |
| C10 | C11 | C12 | 120.6° | 119.8° |
| C10 | C11 | H1 | 119.7° | 120.1° |
| C11 | C12 | C8 | 119.8° | 120.1° |
| C12 | C11 | H1 | 119.7° | 120.2° |
| C12 | C8 | O18 | 121.1° | 120.0° |
| C12 | C8 | N7 | 116.0° | 120.0° |
| O18 | C8 | N7 | 122.9° | 120.0° |
| C8 | N7 | C2 | 126.1° | 120.0° |
| C8 | N7 | H10 | 116.9° | 120.0° |
| N7 | C2 | C1 | 120.3° | 120.1° |
| N7 | C2 | C3 | 120.1° | 120.1° |
| C2 | N7 | H10 | 116.9° | 120.0° |
| C1 | C2 | C3 | 119.6° | 119.8° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H6 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C6 | C1 | H5 | 120.0° | 120.0° |
| C1 | C6 | H9 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C4 | C3 | H6 | 120.1° | 120.0° |
| C3 | C4 | H7 | 119.8° | 119.9° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H8 | 120.1° | 119.9° |
| C5 | C6 | H9 | 119.8° | 120.0° |
| C5 | C4 | H7 | 119.8° | 119.9° |
| C4 | C5 | H8 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C14 | C13 | H3 | 180.0° | 179.5° |
| C14 | C9 | C10 | H11 | 180.0° | 179.6° |
| C9 | C14 | C13 | C12 | 0.4° | 0.3° |
| C14 | C9 | C10 | C15 | 179.0° | 179.8° |
| C14 | C9 | C10 | C11 | 0.8° | 0.5° |
| C9 | C14 | C13 | H2 | 179.6° | 179.8° |
| C13 | C14 | C9 | C10 | 0.7° | 0.5° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.4° | 0.0° |
| C14 | C13 | C12 | C8 | 175.2° | 180.0° |
| C13 | C14 | C9 | H11 | 179.3° | 179.9° |
| C9 | C10 | C15 | N16 | 4.4° | 0.2° |
| C9 | C10 | C15 | C11 | 179.8° | 179.8° |
| C9 | C10 | C15 | O19 | 175.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C9 | C10 | C11 | H1 | 179.8° | 179.7° |
| C10 | C9 | C14 | H3 | 179.3° | 180.0° |
| C13 | C12 | C11 | C10 | 1.3° | 0.0° |
| C13 | C12 | C11 | C8 | 176.6° | 179.9° |
| C13 | C12 | C8 | O18 | 35.8° | 180.0° |
| C13 | C12 | C8 | N7 | 145.6° | 0.1° |
| C13 | C12 | C11 | H1 | 178.7° | 179.9° |
| C12 | C13 | C14 | H3 | 179.6° | 179.8° |
| O17 | N16 | C15 | H12 | 180.0° | 180.0° |
| O17 | N16 | C15 | C10 | 179.3° | 180.0° |
| O17 | N16 | C15 | O19 | 1.0° | 0.1° |
| N16 | C15 | C10 | O19 | 179.6° | 179.9° |
| N16 | C15 | C10 | C11 | 175.4° | 180.0° |
| C15 | N16 | O17 | H4 | 0.5° | 180.0° |
| C15 | C10 | C11 | C12 | 180.0° | 180.0° |
| C15 | C10 | C11 | H1 | 0.0° | 0.1° |
| C15 | C10 | C9 | H11 | 1.0° | 0.2° |
| C10 | C15 | N16 | H12 | 0.7° | 0.1° |
| C11 | C10 | C15 | O19 | 4.3° | 0.1° |
| C10 | C11 | C12 | H1 | 180.0° | 179.9° |
| C10 | C11 | C12 | C8 | 175.4° | 179.9° |
| C11 | C10 | C9 | H11 | 179.2° | 180.0° |
| O19 | C15 | N16 | H12 | 179.0° | 180.0° |
| C11 | C12 | C8 | O18 | 140.8° | 0.0° |
| C11 | C12 | C8 | N7 | 37.8° | 180.0° |
| C11 | C12 | C13 | H2 | 178.6° | 180.0° |
| C12 | C8 | O18 | N7 | 178.5° | 180.0° |
| C12 | C8 | N7 | C2 | 177.9° | 175.3° |
| C8 | C12 | C11 | H1 | 4.6° | 0.0° |
| C8 | C12 | C13 | H2 | 4.8° | 0.1° |
| C12 | C8 | N7 | H10 | 2.0° | 4.6° |
| O18 | C8 | N7 | C2 | 0.6° | 4.6° |
| O18 | C8 | N7 | H10 | 179.4° | 175.4° |
| C8 | N7 | C2 | H10 | 180.0° | 180.0° |
| C8 | N7 | C2 | C1 | 62.4° | 144.9° |
| C8 | N7 | C2 | C3 | 118.0° | 35.1° |
| N7 | C2 | C1 | C3 | 179.6° | 180.0° |
| N7 | C2 | C1 | C6 | 179.3° | 180.0° |
| N7 | C2 | C3 | C4 | 179.2° | 180.0° |
| N7 | C2 | C1 | H5 | 0.7° | 0.3° |
| N7 | C2 | C3 | H6 | 0.8° | 0.0° |
| C2 | C1 | C6 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H6 | 179.6° | 180.0° |
| C2 | C1 | C6 | H9 | 179.9° | 179.7° |
| C1 | C2 | N7 | H10 | 117.5° | 35.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H5 | 179.7° | 179.7° |
| C2 | C3 | C4 | H7 | 179.8° | 180.0° |
| C3 | C2 | N7 | H10 | 62.0° | 144.9° |
| C1 | C6 | C5 | H9 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H8 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H8 | 179.9° | 179.9° |
| C6 | C5 | C4 | H8 | 180.0° | 179.9° |
| C5 | C6 | C1 | H5 | 179.9° | 179.7° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H6 | 179.8° | 180.0° |
| C4 | C5 | C6 | H9 | 179.7° | 179.8° |
| H2 | C13 | C14 | H3 | 0.4° | 0.3° |
| H3 | C14 | C9 | H11 | 0.7° | 0.4° |
| H4 | O17 | N16 | H12 | 179.5° | 0.0° |
| H5 | C1 | C6 | H9 | 0.1° | 0.0° |
| H6 | C3 | C4 | H7 | 0.3° | 0.0° |
| H7 | C4 | C5 | H8 | 0.1° | 0.1° |
| H8 | C5 | C6 | H9 | 0.3° | 0.3° |
