QPZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.22Å | 1.23Å | |
| C11 | N2 | sing | 1.46Å | 1.47Å | |
| C9 | N2 | sing | 1.34Å | 1.41Å | |
| C9 | C8 | sing | 1.41Å | 1.42Å | |
| N2 | C4 | sing | 1.38Å | 1.41Å | |
| C8 | C7 | doub | 1.36Å | 1.35Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.45Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10C | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11C | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C9 | N2 | 120.4° | 119.1° |
| O3 | C9 | C8 | 124.1° | 119.2° |
| C11 | N2 | C9 | 117.9° | 119.5° |
| C11 | N2 | C4 | 119.5° | 119.5° |
| N2 | C11 | H11A | 109.5° | 109.4° |
| N2 | C11 | H11C | 109.5° | 109.5° |
| N2 | C11 | H11B | 109.5° | 109.5° |
| N2 | C9 | C8 | 115.5° | 121.7° |
| C9 | N2 | C4 | 122.6° | 120.9° |
| C9 | C8 | C7 | 124.5° | 120.2° |
| C9 | C8 | H8 | 117.7° | 119.8° |
| N2 | C4 | C3 | 121.0° | 121.0° |
| N2 | C4 | C5 | 119.3° | 119.6° |
| C8 | C7 | C5 | 119.1° | 118.5° |
| C8 | C7 | C10 | 120.7° | 120.7° |
| C7 | C8 | H8 | 117.7° | 119.9° |
| C3 | C4 | C5 | 119.7° | 119.4° |
| C4 | C3 | C2 | 120.6° | 119.7° |
| C4 | C3 | H3 | 119.7° | 120.1° |
| C4 | C5 | C7 | 119.0° | 119.0° |
| C4 | C5 | C6 | 118.6° | 119.8° |
| C3 | C2 | C1 | 119.6° | 120.7° |
| C3 | C2 | H2 | 120.2° | 119.7° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C5 | C7 | C10 | 120.2° | 120.8° |
| C7 | C5 | C6 | 122.4° | 121.1° |
| C7 | C10 | H10B | 109.5° | 109.5° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10C | 109.4° | 109.5° |
| C5 | C6 | C1 | 121.0° | 119.7° |
| C5 | C6 | H6 | 119.5° | 120.1° |
| C2 | C1 | C6 | 120.4° | 120.6° |
| C2 | C1 | S1 | 120.2° | 119.8° |
| C1 | C2 | H2 | 120.2° | 119.6° |
| C6 | C1 | S1 | 119.4° | 119.7° |
| C1 | C6 | H6 | 119.5° | 120.2° |
| O1 | S1 | C1 | 107.6° | 106.4° |
| O1 | S1 | O2 | 119.6° | 123.1° |
| O1 | S1 | N1 | 107.1° | 106.4° |
| C1 | S1 | O2 | 108.3° | 106.4° |
| C1 | S1 | N1 | 107.9° | 107.2° |
| O2 | S1 | N1 | 105.8° | 106.4° |
| S1 | N1 | C12 | 121.7° | 120.0° |
| S1 | N1 | H1 | 106.3° | 120.0° |
| N1 | C12 | C13 | 111.3° | 109.4° |
| C12 | N1 | H1 | 106.3° | 120.0° |
| N1 | C12 | H12A | 109.0° | 109.5° |
| N1 | C12 | H12B | 109.0° | 109.5° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C18 | C13 | C12 | 120.7° | 120.0° |
| C18 | C13 | C14 | 118.1° | 120.0° |
| C13 | C18 | H18 | 119.6° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C13 | C12 | H12A | 109.0° | 109.5° |
| C13 | C12 | H12B | 109.0° | 109.5° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| H10B | C10 | H10A | 109.5° | 109.5° |
| H10B | C10 | H10C | 109.4° | 109.4° |
| H10A | C10 | H10C | 109.5° | 109.4° |
| H11A | C11 | H11C | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H11C | C11 | H11B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | N2 | C11 | 0.4° | 0.1° |
| O3 | C9 | N2 | C8 | 179.5° | 179.9° |
| O3 | C9 | N2 | C4 | 179.6° | 180.0° |
| O3 | C9 | C8 | C7 | 179.0° | 180.0° |
| O3 | C9 | C8 | H8 | 1.0° | 0.0° |
| C11 | N2 | C9 | C4 | 179.9° | 179.9° |
| C11 | N2 | C9 | C8 | 179.9° | 179.9° |
| C11 | N2 | C4 | C3 | 0.2° | 0.0° |
| C11 | N2 | C4 | C5 | 179.4° | 179.9° |
| N2 | C11 | H11A | H11C | 120.0° | 120.0° |
| N2 | C11 | H11A | H11B | 120.0° | 120.0° |
| N2 | C11 | H11C | H11B | 120.0° | 120.1° |
| N2 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | N2 | C4 | C3 | 179.7° | 180.0° |
| C9 | N2 | C4 | C5 | 0.7° | 0.1° |
| N2 | C9 | C8 | H8 | 179.6° | 179.9° |
| C9 | N2 | C11 | H11A | 180.0° | 89.9° |
| C9 | N2 | C11 | H11C | 60.0° | 30.1° |
| C9 | N2 | C11 | H11B | 60.0° | 150.1° |
| C8 | C9 | N2 | C4 | 0.2° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C5 | 0.5° | 0.1° |
| C9 | C8 | C7 | C10 | 179.7° | 180.0° |
| N2 | C4 | C3 | C5 | 179.6° | 179.9° |
| N2 | C4 | C3 | C2 | 179.7° | 180.0° |
| N2 | C4 | C5 | C7 | 0.6° | 0.1° |
| N2 | C4 | C5 | C6 | 179.8° | 179.8° |
| N2 | C4 | C3 | H3 | 0.3° | 0.0° |
| C4 | N2 | C11 | H11A | 0.1° | 90.0° |
| C4 | N2 | C11 | H11C | 119.9° | 150.0° |
| C4 | N2 | C11 | H11B | 120.1° | 29.9° |
| C8 | C7 | C5 | C4 | 0.0° | 0.0° |
| C8 | C7 | C5 | C10 | 179.8° | 180.0° |
| C8 | C7 | C5 | C6 | 179.6° | 179.7° |
| C8 | C7 | C10 | H10B | 180.0° | 90.0° |
| C8 | C7 | C10 | H10A | 60.0° | 30.0° |
| C8 | C7 | C10 | H10C | 60.0° | 150.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C5 | C7 | C6 | 179.6° | 179.7° |
| C4 | C5 | C7 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | S1 | 179.8° | 180.0° |
| C7 | C5 | C6 | C1 | 179.1° | 179.7° |
| C7 | C5 | C6 | H6 | 0.9° | 0.3° |
| C5 | C7 | C8 | H8 | 179.5° | 180.0° |
| C5 | C7 | C10 | H10B | 0.2° | 89.9° |
| C5 | C7 | C10 | H10A | 120.2° | 150.0° |
| C5 | C7 | C10 | H10C | 119.8° | 30.0° |
| C10 | C7 | C5 | C6 | 0.2° | 0.3° |
| C10 | C7 | C8 | H8 | 0.4° | 0.0° |
| C7 | C10 | H10B | H10A | 120.0° | 120.1° |
| C7 | C10 | H10B | H10C | 120.0° | 120.0° |
| C7 | C10 | H10A | H10C | 120.0° | 120.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | S1 | 179.2° | 179.7° |
| C2 | C1 | C6 | S1 | 179.9° | 179.7° |
| C2 | C1 | S1 | O1 | 103.4° | 156.4° |
| C2 | C1 | S1 | O2 | 27.2° | 23.5° |
| C2 | C1 | S1 | N1 | 141.3° | 90.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C6 | H6 | 179.3° | 179.9° |
| C6 | C1 | S1 | O1 | 76.7° | 23.3° |
| C6 | C1 | S1 | O2 | 152.7° | 156.2° |
| C6 | C1 | S1 | N1 | 38.5° | 90.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| O1 | S1 | C1 | O2 | 130.6° | 132.9° |
| O1 | S1 | C1 | N1 | 115.3° | 113.6° |
| O1 | S1 | O2 | N1 | 120.8° | 122.9° |
| O1 | S1 | N1 | C12 | 161.7° | 48.6° |
| O1 | S1 | N1 | H1 | 40.0° | 131.4° |
| C1 | S1 | O2 | N1 | 115.5° | 114.1° |
| C1 | S1 | N1 | C12 | 82.7° | 65.0° |
| C1 | S1 | N1 | H1 | 155.7° | 115.0° |
| S1 | C1 | C2 | H2 | 0.2° | 0.1° |
| S1 | C1 | C6 | H6 | 0.8° | 0.2° |
| O2 | S1 | N1 | C12 | 33.1° | 178.6° |
| O2 | S1 | N1 | H1 | 88.6° | 1.5° |
| S1 | N1 | C12 | H1 | 121.7° | 180.0° |
| S1 | N1 | C12 | C13 | 81.2° | 165.0° |
| S1 | N1 | C12 | H12A | 39.1° | 75.0° |
| S1 | N1 | C12 | H12B | 158.6° | 45.0° |
| N1 | C12 | C13 | C18 | 52.3° | 90.3° |
| N1 | C12 | C13 | H12A | 120.3° | 120.0° |
| N1 | C12 | C13 | H12B | 120.3° | 120.0° |
| N1 | C12 | C13 | C14 | 126.1° | 90.0° |
| N1 | C12 | H12A | H12B | 119.1° | 120.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.4° |
| C17 | C18 | C13 | H18 | 180.0° | 179.4° |
| C18 | C17 | C16 | C15 | 0.2° | 0.3° |
| C17 | C18 | C13 | C12 | 178.4° | 179.7° |
| C17 | C18 | C13 | C14 | 0.0° | 0.6° |
| C18 | C17 | C16 | H16 | 179.8° | 179.7° |
| C16 | C17 | C18 | C13 | 0.3° | 0.6° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.1° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C18 | C13 | C12 | C14 | 178.4° | 179.7° |
| C18 | C13 | C14 | C15 | 0.3° | 0.4° |
| C18 | C13 | C12 | H12A | 172.6° | 149.7° |
| C18 | C13 | C12 | H12B | 68.0° | 29.7° |
| C18 | C13 | C14 | H14 | 179.7° | 179.7° |
| C13 | C18 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 179.7° |
| C12 | C13 | C14 | C15 | 178.7° | 180.0° |
| C13 | C12 | N1 | H1 | 157.2° | 15.0° |
| C13 | C12 | H12A | H12B | 119.2° | 120.0° |
| C12 | C13 | C14 | H14 | 1.3° | 0.0° |
| C12 | C13 | C18 | H18 | 1.6° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12A | 5.8° | 30.0° |
| C14 | C13 | C12 | H12B | 113.7° | 150.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C13 | C18 | H18 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| H1 | N1 | C12 | H12A | 82.5° | 105.0° |
| H1 | N1 | C12 | H12B | 36.9° | 135.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| H10B | C10 | H10A | H10C | 120.0° | 120.0° |
| H11A | C11 | H11C | H11B | 120.0° | 119.9° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.1° |
| H16 | C16 | C17 | H17 | 0.2° | 0.4° |
| H17 | C17 | C18 | H18 | 0.2° | 0.6° |
