ZOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | S17 | doub | 1.42Å | 1.45Å | |
| C21 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | S17 | sing | 1.66Å | 1.71Å | |
| N18 | C22 | sing | 1.47Å | 1.48Å | |
| S17 | O19 | doub | 1.42Å | 1.44Å | |
| S17 | C15 | sing | 1.76Å | 1.77Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C7 | sing | 1.48Å | 1.44Å | |
| O25 | C23 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C26 | C24 | sing | 1.53Å | 1.51Å | |
| C27 | C24 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.51Å | 1.46Å | |
| C23 | N10 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | sing | 1.47Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| N10 | C4 | sing | 1.40Å | 1.40Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N9 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C2 | H28 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| N10 | H32 | sing | 0.97Å | 1.00Å | |
| N9 | H31 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | S17 | N18 | 109.5° | 106.4° |
| O20 | S17 | O19 | 121.8° | 123.2° |
| O20 | S17 | C15 | 109.6° | 106.4° |
| C21 | N18 | S17 | 115.2° | 120.0° |
| C21 | N18 | C22 | 109.6° | 119.9° |
| N18 | C21 | H37 | 109.5° | 109.4° |
| N18 | C21 | H38 | 109.5° | 109.5° |
| N18 | C21 | H39 | 109.5° | 109.4° |
| S17 | N18 | C22 | 118.5° | 120.0° |
| N18 | S17 | O19 | 108.1° | 106.4° |
| N18 | S17 | C15 | 99.8° | 107.2° |
| N18 | C22 | H42 | 109.5° | 109.5° |
| N18 | C22 | H40 | 109.4° | 109.4° |
| N18 | C22 | H41 | 109.5° | 109.5° |
| O19 | S17 | C15 | 105.7° | 106.4° |
| S17 | C15 | C14 | 120.3° | 119.9° |
| S17 | C15 | C16 | 117.7° | 119.9° |
| C15 | C14 | C13 | 118.8° | 120.3° |
| C14 | C15 | C16 | 122.0° | 120.1° |
| C15 | C14 | H35 | 120.6° | 119.8° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H34 | 120.0° | 120.0° |
| C13 | C14 | H35 | 120.6° | 119.9° |
| C15 | C16 | C11 | 118.7° | 119.9° |
| C15 | C16 | H36 | 120.6° | 120.1° |
| C13 | C12 | C11 | 120.6° | 119.9° |
| C13 | C12 | H33 | 119.7° | 120.0° |
| C12 | C13 | H34 | 120.0° | 119.9° |
| C16 | C11 | C12 | 120.0° | 119.7° |
| C16 | C11 | C7 | 120.5° | 120.1° |
| C11 | C16 | H36 | 120.7° | 120.0° |
| C12 | C11 | C7 | 119.5° | 120.2° |
| C11 | C12 | H33 | 119.7° | 120.1° |
| C11 | C7 | C6 | 131.0° | 126.6° |
| C11 | C7 | C8 | 121.5° | 126.7° |
| O25 | C23 | C24 | 120.6° | 120.0° |
| O25 | C23 | N10 | 129.0° | 120.0° |
| C27 | C26 | C24 | 59.7° | 60.0° |
| C26 | C27 | C24 | 60.5° | 60.0° |
| C27 | C26 | H45 | 120.0° | 117.5° |
| C27 | C26 | H44 | 120.0° | 117.5° |
| C26 | C27 | H47 | 119.9° | 117.5° |
| C26 | C27 | H46 | 119.9° | 117.5° |
| C26 | C24 | C27 | 59.8° | 60.0° |
| C26 | C24 | C23 | 122.5° | 117.5° |
| C26 | C24 | H43 | 115.8° | 117.5° |
| C24 | C26 | H45 | 120.0° | 117.5° |
| C24 | C26 | H44 | 120.0° | 117.5° |
| C27 | C24 | C23 | 112.9° | 117.5° |
| C27 | C24 | H43 | 116.0° | 117.5° |
| C24 | C27 | H47 | 119.9° | 117.5° |
| C24 | C27 | H46 | 119.9° | 117.5° |
| C24 | C23 | N10 | 110.4° | 120.0° |
| C23 | C24 | H43 | 116.7° | 115.5° |
| C23 | N10 | C4 | 126.8° | 120.0° |
| C23 | N10 | H32 | 116.6° | 120.0° |
| C6 | C7 | C8 | 107.5° | 106.7° |
| C7 | C6 | C5 | 135.1° | 135.1° |
| C7 | C6 | C1 | 106.7° | 106.1° |
| C7 | C8 | N9 | 108.2° | 109.8° |
| C7 | C8 | H30 | 125.9° | 125.1° |
| C6 | C5 | C4 | 115.7° | 118.6° |
| C5 | C6 | C1 | 118.2° | 118.8° |
| C6 | C5 | H29 | 122.1° | 120.7° |
| C5 | C4 | N10 | 119.0° | 119.5° |
| C5 | C4 | N3 | 126.0° | 120.9° |
| C4 | C5 | H29 | 122.1° | 120.7° |
| C6 | C1 | N9 | 108.3° | 107.2° |
| C6 | C1 | C2 | 122.8° | 118.6° |
| C8 | N9 | C1 | 109.3° | 110.2° |
| N9 | C8 | H30 | 125.9° | 125.1° |
| C8 | N9 | H31 | 125.4° | 124.9° |
| N10 | C4 | N3 | 114.9° | 119.6° |
| C4 | N10 | H32 | 116.6° | 120.0° |
| C4 | N3 | C2 | 118.4° | 122.5° |
| N9 | C1 | C2 | 128.9° | 134.1° |
| C1 | N9 | H31 | 125.3° | 124.9° |
| C1 | C2 | N3 | 118.8° | 120.6° |
| C1 | C2 | H28 | 120.6° | 119.7° |
| N3 | C2 | H28 | 120.6° | 119.8° |
| H37 | C21 | H38 | 109.4° | 109.5° |
| H37 | C21 | H39 | 109.4° | 109.5° |
| H38 | C21 | H39 | 109.5° | 109.5° |
| H42 | C22 | H40 | 109.5° | 109.4° |
| H42 | C22 | H41 | 109.4° | 109.5° |
| H40 | C22 | H41 | 109.5° | 109.5° |
| H45 | C26 | H44 | 109.5° | 115.6° |
| H47 | C27 | H46 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | S17 | N18 | C21 | 54.1° | 156.5° |
| O20 | S17 | N18 | O19 | 134.8° | 133.0° |
| O20 | S17 | N18 | C15 | 115.0° | 113.5° |
| O20 | S17 | N18 | C22 | 173.2° | 23.5° |
| O20 | S17 | O19 | C15 | 125.7° | 123.0° |
| O20 | S17 | C15 | C14 | 17.7° | 23.5° |
| O20 | S17 | C15 | C16 | 162.4° | 156.7° |
| C21 | N18 | S17 | C22 | 132.6° | 180.0° |
| C21 | N18 | S17 | O19 | 171.0° | 23.5° |
| C21 | N18 | S17 | C15 | 60.8° | 90.0° |
| N18 | C21 | H37 | H38 | 120.0° | 120.0° |
| N18 | C21 | H37 | H39 | 120.0° | 119.9° |
| N18 | C21 | H38 | H39 | 120.0° | 120.0° |
| C21 | N18 | C22 | H42 | 180.0° | 90.0° |
| C21 | N18 | C22 | H40 | 60.0° | 150.0° |
| C21 | N18 | C22 | H41 | 60.0° | 30.0° |
| N18 | S17 | O19 | C15 | 106.2° | 114.1° |
| N18 | S17 | C15 | C14 | 97.2° | 90.0° |
| N18 | S17 | C15 | C16 | 82.7° | 89.8° |
| S17 | N18 | C21 | H37 | 180.0° | 60.0° |
| S17 | N18 | C21 | H38 | 60.0° | 180.0° |
| S17 | N18 | C21 | H39 | 60.0° | 60.0° |
| S17 | N18 | C22 | H42 | 45.0° | 89.9° |
| S17 | N18 | C22 | H40 | 165.0° | 30.0° |
| S17 | N18 | C22 | H41 | 75.0° | 150.0° |
| C22 | N18 | S17 | O19 | 38.4° | 156.4° |
| C22 | N18 | S17 | C15 | 71.8° | 90.0° |
| C22 | N18 | C21 | H37 | 43.3° | 120.0° |
| C22 | N18 | C21 | H38 | 163.3° | 0.0° |
| C22 | N18 | C21 | H39 | 76.7° | 120.1° |
| N18 | C22 | H42 | H40 | 120.0° | 119.9° |
| N18 | C22 | H42 | H41 | 120.0° | 120.0° |
| N18 | C22 | H40 | H41 | 120.0° | 120.0° |
| O19 | S17 | C15 | C14 | 150.7° | 156.5° |
| O19 | S17 | C15 | C16 | 29.4° | 23.8° |
| S17 | C15 | C14 | C16 | 179.9° | 179.8° |
| S17 | C15 | C14 | C13 | 179.7° | 180.0° |
| S17 | C15 | C16 | C11 | 179.9° | 179.7° |
| S17 | C15 | C14 | H35 | 0.3° | 0.2° |
| S17 | C15 | C16 | H36 | 0.1° | 0.2° |
| C15 | C14 | C13 | H35 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C16 | C11 | 0.2° | 0.5° |
| C15 | C14 | C13 | H34 | 179.9° | 180.0° |
| C14 | C15 | C16 | H36 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C14 | C13 | C12 | H34 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H33 | 179.6° | 180.0° |
| C15 | C16 | C11 | H36 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.6° | 0.5° |
| C15 | C16 | C11 | C7 | 179.4° | 179.8° |
| C16 | C15 | C14 | H35 | 179.8° | 180.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.2° |
| C13 | C12 | C11 | H33 | 180.0° | 179.9° |
| C13 | C12 | C11 | C7 | 179.5° | 179.9° |
| C12 | C13 | C14 | H35 | 179.9° | 179.8° |
| C16 | C11 | C12 | C7 | 178.8° | 179.7° |
| C16 | C11 | C7 | C6 | 7.5° | 129.8° |
| C16 | C11 | C7 | C8 | 170.6° | 50.3° |
| C16 | C11 | C12 | H33 | 179.3° | 179.7° |
| C12 | C11 | C7 | C6 | 173.7° | 50.0° |
| C12 | C11 | C7 | C8 | 8.3° | 130.0° |
| C11 | C12 | C13 | H34 | 179.6° | 180.0° |
| C12 | C11 | C16 | H36 | 179.4° | 180.0° |
| C11 | C7 | C6 | C8 | 178.2° | 179.9° |
| C11 | C7 | C6 | C5 | 1.1° | 0.1° |
| C11 | C7 | C6 | C1 | 178.5° | 180.0° |
| C11 | C7 | C8 | N9 | 179.0° | 180.0° |
| C7 | C11 | C12 | H33 | 0.4° | 0.0° |
| C7 | C11 | C16 | H36 | 0.6° | 0.2° |
| C11 | C7 | C8 | H30 | 1.0° | 0.1° |
| O25 | C23 | C24 | C26 | 32.6° | 0.0° |
| O25 | C23 | C24 | C27 | 35.2° | 68.7° |
| O25 | C23 | C24 | N10 | 178.6° | 179.9° |
| O25 | C23 | N10 | C4 | 23.0° | 5.0° |
| O25 | C23 | C24 | H43 | 173.4° | 145.6° |
| O25 | C23 | N10 | H32 | 157.1° | 174.9° |
| C27 | C26 | C24 | H45 | 109.4° | 107.5° |
| C27 | C26 | C24 | H44 | 109.4° | 107.5° |
| C26 | C27 | C24 | H47 | 109.6° | 107.5° |
| C26 | C27 | C24 | H46 | 109.6° | 107.5° |
| C26 | C27 | C24 | C23 | 115.4° | 107.5° |
| C27 | C26 | C24 | H43 | 106.4° | 107.5° |
| C27 | C26 | H45 | H44 | 144.9° | 145.7° |
| C26 | C27 | H47 | H46 | 144.5° | 145.8° |
| C26 | C24 | C23 | H43 | 153.9° | 145.7° |
| C26 | C24 | C23 | N10 | 148.7° | 179.9° |
| C24 | C26 | H45 | H44 | 144.9° | 145.7° |
| C27 | C24 | C23 | H43 | 138.3° | 145.6° |
| C27 | C24 | C23 | N10 | 143.5° | 111.2° |
| C24 | C27 | H47 | H46 | 144.5° | 145.7° |
| C24 | C23 | N10 | C4 | 155.5° | 174.9° |
| C23 | C24 | C26 | H45 | 10.0° | 145.0° |
| C23 | C24 | C26 | H44 | 151.2° | 0.1° |
| C23 | C24 | C27 | H47 | 135.1° | 0.0° |
| C23 | C24 | C27 | H46 | 5.8° | 145.0° |
| C24 | C23 | N10 | H32 | 24.4° | 5.1° |
| C23 | N10 | C4 | C5 | 25.9° | 174.9° |
| C23 | N10 | C4 | H32 | 180.0° | 180.0° |
| C23 | N10 | C4 | N3 | 155.9° | 5.3° |
| N10 | C23 | C24 | H43 | 5.2° | 34.4° |
| C7 | C6 | C5 | C1 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 179.9° | 179.9° |
| C6 | C7 | C8 | N9 | 0.6° | 0.0° |
| C7 | C6 | C1 | N9 | 0.1° | 0.0° |
| C7 | C6 | C1 | C2 | 179.8° | 179.8° |
| C7 | C6 | C5 | H29 | 0.1° | 0.1° |
| C6 | C7 | C8 | H30 | 179.4° | 180.0° |
| C8 | C7 | C6 | C5 | 179.4° | 180.0° |
| C8 | C7 | C6 | C1 | 0.3° | 0.0° |
| C7 | C8 | N9 | H30 | 180.0° | 180.0° |
| C7 | C8 | N9 | C1 | 0.6° | 0.0° |
| C7 | C8 | N9 | H31 | 179.4° | 179.7° |
| C6 | C5 | C4 | H29 | 180.0° | 180.0° |
| C6 | C5 | C4 | N10 | 178.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.3° |
| C5 | C6 | C1 | N9 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.3° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | N10 | N3 | 178.2° | 179.7° |
| C5 | C4 | N3 | C2 | 0.3° | 0.2° |
| C5 | C4 | N10 | H32 | 154.1° | 5.1° |
| C6 | C1 | N9 | C8 | 0.5° | 0.0° |
| C6 | C1 | N9 | C2 | 179.7° | 179.7° |
| C6 | C1 | C2 | N3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H28 | 179.8° | 179.7° |
| C1 | C6 | C5 | H29 | 179.7° | 180.0° |
| C6 | C1 | N9 | H31 | 179.6° | 179.7° |
| C8 | N9 | C1 | H31 | 180.0° | 179.7° |
| C8 | N9 | C1 | C2 | 179.9° | 179.7° |
| N10 | C4 | N3 | C2 | 178.3° | 180.0° |
| N10 | C4 | C5 | H29 | 2.0° | 0.0° |
| C4 | N3 | C2 | C1 | 0.2° | 0.1° |
| C4 | N3 | C2 | H28 | 179.8° | 180.0° |
| N3 | C4 | C5 | H29 | 179.9° | 179.7° |
| N3 | C4 | N10 | H32 | 24.1° | 174.6° |
| N9 | C1 | C2 | N3 | 179.9° | 180.0° |
| N9 | C1 | C2 | H28 | 0.1° | 0.0° |
| C1 | N9 | C8 | H30 | 179.4° | 180.0° |
| C1 | C2 | N3 | H28 | 180.0° | 180.0° |
| C2 | C1 | N9 | H31 | 0.1° | 0.0° |
| H33 | C12 | C13 | H34 | 0.4° | 0.1° |
| H34 | C13 | C14 | H35 | 0.1° | 0.2° |
| H37 | C21 | H38 | H39 | 120.0° | 120.0° |
| H42 | C22 | H40 | H41 | 120.0° | 120.0° |
| H43 | C24 | C26 | H45 | 144.2° | 0.0° |
| H43 | C24 | C26 | H44 | 3.0° | 145.0° |
| H43 | C24 | C27 | H47 | 3.5° | 145.0° |
| H43 | C24 | C27 | H46 | 144.3° | 0.0° |
| H45 | C26 | C27 | H47 | 141.0° | 145.0° |
| H45 | C26 | C27 | H46 | 0.2° | 0.1° |
| H44 | C26 | C27 | H47 | 0.2° | 0.0° |
| H44 | C26 | C27 | H46 | 141.0° | 145.0° |
| H30 | C8 | N9 | H31 | 0.6° | 0.3° |
