OZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C27 | doub | 1.22Å | 1.33Å | |
| C25 | O26 | sing | 1.34Å | 1.33Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.32Å | Aromatic |
| C27 | C24 | sing | 1.47Å | 1.46Å | |
| C27 | O29 | sing | 1.35Å | 1.21Å | |
| O26 | C22 | sing | 1.35Å | 1.33Å | Aromatic |
| C24 | C23 | sing | 1.47Å | 1.47Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.33Å | Aromatic |
| C22 | C13 | sing | 1.48Å | 1.51Å | |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| O19 | S18 | doub | 1.42Å | 1.45Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | S18 | sing | 1.76Å | 1.80Å | |
| C17 | C21 | sing | 1.51Å | 1.53Å | |
| S18 | O20 | doub | 1.42Å | 1.46Å | |
| S18 | N7 | sing | 1.66Å | 1.67Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C2 | sing | 1.51Å | 1.54Å | |
| N7 | C1 | sing | 1.40Å | 1.44Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| O29 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C27 | C24 | 118.5° | 120.0° |
| O28 | C27 | O29 | 122.2° | 120.0° |
| O26 | C25 | C24 | 114.3° | 108.6° |
| C25 | O26 | C22 | 103.4° | 110.9° |
| O26 | C25 | H12 | 122.8° | 125.7° |
| C25 | C24 | C27 | 126.1° | 127.1° |
| C25 | C24 | C23 | 104.7° | 105.8° |
| C24 | C25 | H12 | 122.8° | 125.7° |
| C24 | C27 | O29 | 119.2° | 120.0° |
| C27 | C24 | C23 | 129.1° | 127.1° |
| C27 | O29 | H23 | 109.5° | 117.0° |
| O26 | C22 | C23 | 115.3° | 108.9° |
| O26 | C22 | C13 | 117.3° | 125.6° |
| C24 | C23 | C22 | 102.3° | 105.9° |
| C24 | C23 | H11 | 128.9° | 127.1° |
| C23 | C22 | C13 | 127.3° | 125.6° |
| C22 | C23 | H11 | 128.8° | 127.0° |
| C22 | C13 | C14 | 120.2° | 120.2° |
| C22 | C13 | C12 | 120.9° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C14 | C13 | C12 | 118.7° | 119.7° |
| C13 | C14 | H6 | 120.0° | 120.1° |
| C14 | C15 | C16 | 121.8° | 120.1° |
| C15 | C14 | H6 | 120.0° | 120.1° |
| C14 | C15 | H7 | 119.1° | 119.9° |
| C13 | C12 | C17 | 121.8° | 119.9° |
| C13 | C12 | H5 | 119.1° | 120.1° |
| C15 | C16 | C17 | 118.7° | 120.3° |
| C15 | C16 | S18 | 116.4° | 119.9° |
| C16 | C15 | H7 | 119.1° | 119.9° |
| C12 | C17 | C16 | 119.0° | 120.1° |
| C12 | C17 | C21 | 117.4° | 120.0° |
| C17 | C12 | H5 | 119.1° | 120.0° |
| O19 | S18 | C16 | 108.4° | 106.4° |
| O19 | S18 | O20 | 113.6° | 123.2° |
| O19 | S18 | N7 | 113.9° | 106.4° |
| C17 | C16 | S18 | 124.8° | 119.8° |
| C16 | C17 | C21 | 123.7° | 119.9° |
| C16 | S18 | O20 | 109.9° | 106.4° |
| C16 | S18 | N7 | 101.5° | 107.2° |
| C17 | C21 | H8 | 109.5° | 109.4° |
| C17 | C21 | H9 | 109.5° | 109.5° |
| C17 | C21 | H10 | 109.4° | 109.4° |
| O20 | S18 | N7 | 108.8° | 106.4° |
| S18 | N7 | C1 | 127.2° | 120.0° |
| S18 | N7 | H15 | 104.9° | 120.0° |
| C11 | C10 | C2 | 109.8° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C11 | C10 | H21 | 109.4° | 109.5° |
| C11 | C10 | H22 | 109.4° | 109.4° |
| C10 | C2 | C3 | 116.7° | 120.1° |
| C10 | C2 | C1 | 123.5° | 120.0° |
| C2 | C10 | H21 | 109.4° | 109.5° |
| C2 | C10 | H22 | 109.4° | 109.5° |
| N7 | C1 | C2 | 121.4° | 120.1° |
| N7 | C1 | C6 | 119.4° | 120.1° |
| C1 | N7 | H15 | 104.9° | 120.0° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | H1 | 119.7° | 120.0° |
| C2 | C1 | C6 | 119.3° | 119.8° |
| C3 | C4 | C5 | 119.8° | 120.2° |
| C4 | C3 | H1 | 119.7° | 119.9° |
| C3 | C4 | H13 | 120.1° | 119.9° |
| C1 | C6 | C5 | 119.6° | 119.9° |
| C1 | C6 | C8 | 122.4° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H13 | 120.1° | 119.9° |
| C4 | C5 | H14 | 119.5° | 120.0° |
| C5 | C6 | C8 | 118.0° | 120.0° |
| C6 | C5 | H14 | 119.5° | 120.0° |
| C6 | C8 | C9 | 113.0° | 109.5° |
| C6 | C8 | H16 | 108.6° | 109.5° |
| C6 | C8 | H17 | 108.6° | 109.5° |
| C9 | C8 | H16 | 108.6° | 109.5° |
| C9 | C8 | H17 | 108.6° | 109.5° |
| C8 | C9 | H18 | 109.5° | 109.5° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.4° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.4° | 109.5° |
| H18 | C9 | H20 | 109.4° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
| H21 | C10 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C27 | C24 | C25 | 1.9° | 180.0° |
| O28 | C27 | C24 | O29 | 177.2° | 180.0° |
| O28 | C27 | C24 | C23 | 178.1° | 0.1° |
| O28 | C27 | O29 | H23 | 0.0° | 0.0° |
| O26 | C25 | C24 | H12 | 180.0° | 179.7° |
| O26 | C25 | C24 | C27 | 177.3° | 179.8° |
| O26 | C25 | C24 | C23 | 0.4° | 0.2° |
| C25 | O26 | C22 | C23 | 1.4° | 0.4° |
| C25 | O26 | C22 | C13 | 177.6° | 179.9° |
| C25 | C24 | C27 | C23 | 176.2° | 179.9° |
| C25 | C24 | C27 | O29 | 175.3° | 0.0° |
| C24 | C25 | O26 | C22 | 0.6° | 0.3° |
| C25 | C24 | C23 | C22 | 1.1° | 0.1° |
| C25 | C24 | C23 | H11 | 178.9° | 180.0° |
| C27 | C24 | C23 | C22 | 178.0° | 180.0° |
| C27 | C24 | C23 | H11 | 2.0° | 0.1° |
| C27 | C24 | C25 | H12 | 2.7° | 0.1° |
| C24 | C27 | O29 | H23 | 177.1° | 180.0° |
| O29 | C27 | C24 | C23 | 0.9° | 180.0° |
| O26 | C22 | C23 | C24 | 1.6° | 0.3° |
| O26 | C22 | C23 | C13 | 175.7° | 179.7° |
| O26 | C22 | C13 | C14 | 3.2° | 179.7° |
| O26 | C22 | C13 | C12 | 178.1° | 0.3° |
| O26 | C22 | C23 | H11 | 178.4° | 179.8° |
| C22 | O26 | C25 | H12 | 179.4° | 179.9° |
| C24 | C23 | C22 | H11 | 180.0° | 179.9° |
| C24 | C23 | C22 | C13 | 177.3° | 180.0° |
| C23 | C24 | C25 | H12 | 179.7° | 179.9° |
| C23 | C22 | C13 | C14 | 172.5° | 0.0° |
| C23 | C22 | C13 | C12 | 2.4° | 179.9° |
| C22 | C13 | C14 | C12 | 175.0° | 180.0° |
| C22 | C13 | C14 | C15 | 178.5° | 180.0° |
| C22 | C13 | C12 | C17 | 178.4° | 180.0° |
| C22 | C13 | C12 | H5 | 1.6° | 0.3° |
| C22 | C13 | C14 | H6 | 1.5° | 0.1° |
| C13 | C22 | C23 | H11 | 2.7° | 0.1° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.1° | 0.0° |
| C14 | C13 | C12 | C17 | 3.5° | 0.0° |
| C14 | C13 | C12 | H5 | 176.5° | 179.8° |
| C13 | C14 | C15 | H7 | 178.9° | 179.9° |
| C15 | C14 | C13 | C12 | 3.5° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.5° | 0.1° |
| C14 | C15 | C16 | S18 | 179.2° | 180.0° |
| C13 | C12 | C17 | H5 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.9° | 0.0° |
| C13 | C12 | C17 | C21 | 180.0° | 179.7° |
| C12 | C13 | C14 | H6 | 176.5° | 179.9° |
| C15 | C16 | C17 | C12 | 1.5° | 0.1° |
| C15 | C16 | S18 | O19 | 6.3° | 140.1° |
| C15 | C16 | C17 | S18 | 177.5° | 179.9° |
| C15 | C16 | C17 | C21 | 177.4° | 179.7° |
| C15 | C16 | S18 | O20 | 131.0° | 7.1° |
| C15 | C16 | S18 | N7 | 114.0° | 106.4° |
| C16 | C15 | C14 | H6 | 178.9° | 179.9° |
| C12 | C17 | C16 | C21 | 179.0° | 179.6° |
| C12 | C17 | C16 | S18 | 179.0° | 180.0° |
| C12 | C17 | C21 | H8 | 89.6° | 90.5° |
| C12 | C17 | C21 | H9 | 150.5° | 149.4° |
| C12 | C17 | C21 | H10 | 30.5° | 29.4° |
| O19 | S18 | C16 | C17 | 171.3° | 39.8° |
| O19 | S18 | C16 | O20 | 124.7° | 133.0° |
| O19 | S18 | C16 | N7 | 120.3° | 113.5° |
| O19 | S18 | O20 | N7 | 128.0° | 122.9° |
| O19 | S18 | N7 | C1 | 31.3° | 44.7° |
| O19 | S18 | N7 | H15 | 153.7° | 135.4° |
| C17 | C16 | S18 | O20 | 46.6° | 172.8° |
| C17 | C16 | S18 | N7 | 68.5° | 73.7° |
| C16 | C17 | C12 | H5 | 179.0° | 179.7° |
| C17 | C16 | C15 | H7 | 178.6° | 179.9° |
| C16 | C17 | C21 | H8 | 89.4° | 89.8° |
| C16 | C17 | C21 | H9 | 30.6° | 30.2° |
| C16 | C17 | C21 | H10 | 150.5° | 150.2° |
| S18 | C16 | C17 | C21 | 0.1° | 0.4° |
| C16 | S18 | O20 | N7 | 110.3° | 114.1° |
| C16 | S18 | N7 | C1 | 85.0° | 68.9° |
| S18 | C16 | C15 | H7 | 0.8° | 0.0° |
| C16 | S18 | N7 | H15 | 37.4° | 111.1° |
| C21 | C17 | C12 | H5 | 0.0° | 0.1° |
| C17 | C21 | H8 | H9 | 120.0° | 120.0° |
| C17 | C21 | H8 | H10 | 120.0° | 119.9° |
| C17 | C21 | H9 | H10 | 120.0° | 120.0° |
| O20 | S18 | N7 | C1 | 159.2° | 177.6° |
| O20 | S18 | N7 | H15 | 78.5° | 2.5° |
| S18 | N7 | C1 | H15 | 122.4° | 179.9° |
| S18 | N7 | C1 | C2 | 101.4° | 109.3° |
| S18 | N7 | C1 | C6 | 79.5° | 70.4° |
| C11 | C10 | C2 | H21 | 120.1° | 120.0° |
| C11 | C10 | C2 | H22 | 120.1° | 120.0° |
| C11 | C10 | C2 | C3 | 49.8° | 54.3° |
| C11 | C10 | C2 | C1 | 128.0° | 125.8° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C11 | C10 | H21 | H22 | 119.8° | 120.0° |
| C10 | C2 | C1 | N7 | 1.0° | 0.3° |
| C10 | C2 | C3 | C1 | 177.9° | 179.9° |
| C10 | C2 | C3 | C4 | 178.9° | 180.0° |
| C10 | C2 | C1 | C6 | 180.0° | 180.0° |
| C10 | C2 | C3 | H1 | 1.1° | 0.0° |
| C2 | C10 | C11 | H2 | 180.0° | 178.2° |
| C2 | C10 | C11 | H3 | 60.0° | 61.8° |
| C2 | C10 | C11 | H4 | 60.0° | 58.1° |
| C2 | C10 | H21 | H22 | 119.9° | 120.0° |
| N7 | C1 | C2 | C3 | 178.7° | 179.8° |
| N7 | C1 | C2 | C6 | 179.1° | 179.7° |
| N7 | C1 | C6 | C5 | 179.4° | 179.8° |
| N7 | C1 | C6 | C8 | 1.2° | 0.2° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 2.3° | 0.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | H13 | 179.1° | 180.0° |
| C3 | C2 | C10 | H21 | 70.3° | 65.7° |
| C3 | C2 | C10 | H22 | 169.9° | 174.3° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | C8 | 177.9° | 180.0° |
| C1 | C2 | C3 | H1 | 178.9° | 180.0° |
| C2 | C1 | N7 | H15 | 20.9° | 70.6° |
| C1 | C2 | C10 | H21 | 112.0° | 114.2° |
| C1 | C2 | C10 | H22 | 7.9° | 5.8° |
| C3 | C4 | C5 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | H14 | 178.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C8 | 179.5° | 180.0° |
| C1 | C6 | C8 | C9 | 85.8° | 105.8° |
| C1 | C6 | C5 | H14 | 179.6° | 180.0° |
| C6 | C1 | N7 | H15 | 158.2° | 109.7° |
| C1 | C6 | C8 | H16 | 34.7° | 134.1° |
| C1 | C6 | C8 | H17 | 153.7° | 14.2° |
| C4 | C5 | C6 | H14 | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 179.1° | 180.0° |
| C5 | C6 | C8 | C9 | 93.7° | 74.2° |
| C6 | C5 | C4 | H13 | 178.4° | 180.0° |
| C5 | C6 | C8 | H16 | 145.8° | 45.9° |
| C5 | C6 | C8 | H17 | 26.8° | 165.9° |
| C6 | C8 | C9 | H16 | 120.5° | 120.0° |
| C6 | C8 | C9 | H17 | 120.5° | 120.0° |
| C8 | C6 | C5 | H14 | 0.1° | 0.1° |
| C6 | C8 | H16 | H17 | 118.4° | 120.0° |
| C6 | C8 | C9 | H18 | 180.0° | 60.0° |
| C6 | C8 | C9 | H19 | 60.0° | 60.0° |
| C6 | C8 | C9 | H20 | 60.0° | 180.0° |
| C9 | C8 | H16 | H17 | 118.4° | 120.0° |
| C8 | C9 | H18 | H19 | 120.0° | 120.0° |
| C8 | C9 | H18 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| H1 | C3 | C4 | H13 | 0.8° | 0.0° |
| H2 | C11 | H3 | H4 | 120.0° | 119.9° |
| H2 | C11 | C10 | H21 | 60.0° | 58.1° |
| H2 | C11 | C10 | H22 | 59.9° | 61.8° |
| H3 | C11 | C10 | H21 | 60.1° | 178.2° |
| H3 | C11 | C10 | H22 | 180.0° | 58.2° |
| H4 | C11 | C10 | H21 | 179.9° | 61.9° |
| H4 | C11 | C10 | H22 | 60.1° | 178.2° |
| H6 | C14 | C15 | H7 | 1.1° | 0.0° |
| H8 | C21 | H9 | H10 | 120.0° | 120.0° |
| H13 | C4 | C5 | H14 | 1.6° | 0.1° |
| H16 | C8 | C9 | H18 | 59.5° | 180.0° |
| H16 | C8 | C9 | H19 | 179.5° | 60.0° |
| H16 | C8 | C9 | H20 | 60.5° | 60.0° |
| H17 | C8 | C9 | H18 | 59.5° | 60.0° |
| H17 | C8 | C9 | H19 | 60.5° | 180.0° |
| H17 | C8 | C9 | H20 | 179.5° | 60.0° |
| H18 | C9 | H19 | H20 | 119.9° | 120.0° |
