OZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C1 | C5 | sing | 1.55Å | 1.57Å | |
| C1 | O8 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.54Å | 1.56Å | |
| C2 | O9 | sing | 1.43Å | 1.43Å | |
| C3 | O4 | sing | 1.44Å | 1.44Å | |
| C3 | N7 | sing | 1.46Å | 1.44Å | |
| O4 | C5 | sing | 1.44Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C10 | doub | 1.31Å | 1.32Å | |
| N7 | C11 | sing | 1.35Å | 1.44Å | Aromatic |
| N7 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.53Å | |
| C11 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.48Å | |
| C15 | F29 | sing | 1.40Å | 1.34Å | |
| C15 | F30 | sing | 1.40Å | 1.34Å | |
| C15 | F31 | sing | 1.40Å | 1.35Å | |
| C16 | N17 | sing | 1.46Å | 1.46Å | |
| N17 | C18 | sing | 1.35Å | 1.33Å | |
| C18 | C19 | sing | 1.48Å | 1.51Å | |
| C18 | O28 | doub | 1.22Å | 1.28Å | |
| C19 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | O26 | sing | 1.36Å | 1.33Å | |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | O27 | sing | 1.36Å | 1.38Å | |
| C22 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | N25 | sing | 1.48Å | 1.44Å | |
| N25 | O32 | doub | 1.22Å | 1.21Å | |
| N25 | O33 | sing | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 98.3° | 104.0° |
| C2 | C1 | O8 | 113.5° | 110.5° |
| C1 | C2 | C3 | 102.6° | 104.1° |
| C1 | C2 | O9 | 111.5° | 110.5° |
| C2 | C1 | H1 | 113.8° | 110.5° |
| C1 | C2 | H2 | 113.7° | 110.5° |
| C5 | C1 | O8 | 108.2° | 110.5° |
| C1 | C5 | O4 | 105.9° | 104.8° |
| C1 | C5 | C6 | 109.9° | 110.4° |
| C5 | C1 | H1 | 118.6° | 110.5° |
| C1 | C5 | H5 | 112.1° | 110.3° |
| O8 | C1 | H1 | 104.7° | 110.6° |
| C1 | O8 | HO8 | 109.5° | 113.9° |
| C3 | C2 | O9 | 112.2° | 110.5° |
| C2 | C3 | O4 | 100.3° | 104.8° |
| C2 | C3 | N7 | 115.9° | 110.4° |
| C3 | C2 | H2 | 112.9° | 110.5° |
| C2 | C3 | H3 | 110.6° | 110.4° |
| O9 | C2 | H2 | 104.3° | 110.6° |
| C2 | O9 | HO9 | 109.5° | 114.0° |
| O4 | C3 | N7 | 106.6° | 110.4° |
| C3 | O4 | C5 | 111.7° | 105.3° |
| O4 | C3 | H3 | 119.3° | 110.3° |
| C3 | N7 | C11 | 127.7° | 126.4° |
| C3 | N7 | C12 | 124.5° | 126.5° |
| N7 | C3 | H3 | 104.7° | 110.4° |
| O4 | C5 | C6 | 111.2° | 110.4° |
| O4 | C5 | H5 | 110.8° | 110.4° |
| C5 | C6 | C10 | 120.1° | 120.0° |
| C6 | C5 | H5 | 106.9° | 110.4° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C6 | C10 | C16 | 122.0° | 120.0° |
| C10 | C6 | H6 | 119.9° | 120.0° |
| C6 | C10 | H10 | 119.0° | 120.0° |
| C11 | N7 | C12 | 107.8° | 107.2° |
| N7 | C11 | N14 | 110.5° | 108.7° |
| N7 | C11 | H11 | 124.7° | 125.7° |
| N7 | C12 | C13 | 103.7° | 106.8° |
| N7 | C12 | H12 | 128.2° | 126.5° |
| C10 | C16 | N17 | 109.1° | 109.5° |
| C16 | C10 | H10 | 119.0° | 120.0° |
| C10 | C16 | H16 | 109.6° | 109.5° |
| C10 | C16 | H16A | 109.6° | 109.5° |
| C11 | N14 | C13 | 104.3° | 109.3° |
| N14 | C11 | H11 | 124.7° | 125.6° |
| C12 | C13 | N14 | 113.6° | 108.0° |
| C12 | C13 | C15 | 123.5° | 125.9° |
| C13 | C12 | H12 | 128.2° | 126.6° |
| N14 | C13 | C15 | 122.9° | 126.0° |
| C13 | C15 | F29 | 115.6° | 109.5° |
| C13 | C15 | F30 | 115.8° | 109.4° |
| C13 | C15 | F31 | 117.0° | 109.5° |
| F29 | C15 | F30 | 102.1° | 109.4° |
| F29 | C15 | F31 | 94.4° | 109.5° |
| F30 | C15 | F31 | 109.1° | 109.5° |
| C16 | N17 | C18 | 121.5° | 120.0° |
| N17 | C16 | H16 | 109.6° | 109.5° |
| N17 | C16 | H16A | 109.6° | 109.5° |
| C16 | N17 | HN17 | 119.3° | 120.0° |
| N17 | C18 | C19 | 121.8° | 120.0° |
| N17 | C18 | O28 | 118.7° | 120.0° |
| C18 | N17 | HN17 | 119.3° | 120.0° |
| C19 | C18 | O28 | 119.5° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C18 | C19 | C24 | 117.0° | 120.1° |
| C20 | C19 | C24 | 123.3° | 119.7° |
| C19 | C20 | C21 | 115.7° | 119.7° |
| C19 | C20 | O26 | 124.1° | 120.2° |
| C19 | C24 | C23 | 117.7° | 120.0° |
| C19 | C24 | H24 | 121.1° | 120.0° |
| C21 | C20 | O26 | 120.0° | 120.1° |
| C20 | C21 | C22 | 123.9° | 120.0° |
| C20 | C21 | O27 | 118.0° | 120.1° |
| C20 | O26 | HO26 | 109.5° | 114.0° |
| C22 | C21 | O27 | 118.0° | 120.0° |
| C21 | C22 | C23 | 117.6° | 120.3° |
| C21 | C22 | H22 | 121.2° | 119.8° |
| C21 | O27 | HO27 | 109.5° | 114.0° |
| C22 | C23 | C24 | 121.6° | 120.3° |
| C22 | C23 | N25 | 119.3° | 119.9° |
| C23 | C22 | H22 | 121.2° | 119.8° |
| C24 | C23 | N25 | 119.0° | 119.8° |
| C23 | C24 | H24 | 121.2° | 120.0° |
| C23 | N25 | O32 | 122.5° | 120.0° |
| C23 | N25 | O33 | 116.2° | 120.0° |
| O32 | N25 | O33 | 121.3° | 120.0° |
| H16 | C16 | H16A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O8 | 118.2° | 118.6° |
| C2 | C1 | C5 | H1 | 122.9° | 118.6° |
| C2 | C1 | O8 | H1 | 124.6° | 122.7° |
| C1 | C2 | C3 | O9 | 119.7° | 118.6° |
| C1 | C2 | C3 | H2 | 122.7° | 118.6° |
| C1 | C2 | O9 | H2 | 123.0° | 122.6° |
| C1 | C2 | C3 | O4 | 43.8° | 23.9° |
| C1 | C2 | C3 | N7 | 158.0° | 142.8° |
| C2 | C1 | C5 | O4 | 27.5° | 24.0° |
| C2 | C1 | C5 | C6 | 92.8° | 142.8° |
| C1 | C2 | C3 | H3 | 83.1° | 94.8° |
| C2 | C1 | C5 | H5 | 148.5° | 94.9° |
| C2 | C1 | O8 | HO8 | 180.0° | 180.0° |
| C1 | C2 | O9 | HO9 | 180.0° | 61.4° |
| C5 | C1 | O8 | H1 | 127.4° | 122.7° |
| C5 | C1 | C2 | C3 | 43.0° | 0.0° |
| C5 | C1 | C2 | O9 | 163.3° | 118.7° |
| C1 | C5 | O4 | C3 | 0.6° | 40.5° |
| C1 | C5 | O4 | C6 | 119.4° | 118.8° |
| C1 | C5 | O4 | H5 | 121.8° | 118.8° |
| C1 | C5 | C6 | H5 | 121.9° | 122.2° |
| C1 | C5 | C6 | C10 | 122.9° | 125.0° |
| C5 | C1 | C2 | H2 | 79.2° | 118.7° |
| C1 | C5 | C6 | H6 | 57.1° | 54.9° |
| C5 | C1 | O8 | HO8 | 72.0° | 65.4° |
| O8 | C1 | C2 | C3 | 71.0° | 118.6° |
| O8 | C1 | C2 | O9 | 49.2° | 0.0° |
| O8 | C1 | C5 | O4 | 90.6° | 142.6° |
| O8 | C1 | C5 | C6 | 149.1° | 98.6° |
| O8 | C1 | C2 | H2 | 166.7° | 122.7° |
| O8 | C1 | C5 | H5 | 30.3° | 23.7° |
| C3 | C2 | O9 | H2 | 122.5° | 122.7° |
| C2 | C3 | O4 | N7 | 121.1° | 118.9° |
| C2 | C3 | O4 | H3 | 120.7° | 118.8° |
| C2 | C3 | N7 | H3 | 122.1° | 122.3° |
| C2 | C3 | O4 | C5 | 26.4° | 40.5° |
| C2 | C3 | N7 | C11 | 28.8° | 80.0° |
| C2 | C3 | N7 | C12 | 153.0° | 99.6° |
| C3 | C2 | C1 | H1 | 169.3° | 118.6° |
| C3 | C2 | O9 | HO9 | 65.6° | 176.1° |
| O9 | C2 | C3 | O4 | 163.5° | 142.6° |
| O9 | C2 | C3 | N7 | 82.3° | 98.5° |
| O9 | C2 | C1 | H1 | 70.4° | 122.7° |
| O9 | C2 | C3 | H3 | 36.7° | 23.8° |
| O4 | C3 | N7 | H3 | 127.3° | 122.3° |
| C3 | O4 | C5 | C6 | 118.8° | 159.3° |
| O4 | C3 | N7 | C11 | 81.7° | 35.4° |
| O4 | C3 | N7 | C12 | 96.5° | 144.9° |
| O4 | C3 | C2 | H2 | 79.0° | 94.7° |
| C3 | O4 | C5 | H5 | 122.5° | 78.3° |
| N7 | C3 | O4 | C5 | 147.6° | 159.4° |
| C3 | N7 | C11 | C12 | 178.4° | 179.7° |
| C3 | N7 | C11 | N14 | 177.9° | 179.9° |
| C3 | N7 | C12 | C13 | 177.8° | 179.9° |
| N7 | C3 | C2 | H2 | 35.2° | 24.2° |
| C3 | N7 | C11 | H11 | 2.1° | 0.1° |
| C3 | N7 | C12 | H12 | 2.2° | 0.1° |
| O4 | C5 | C6 | H5 | 121.1° | 122.3° |
| O4 | C5 | C6 | C10 | 120.1° | 9.6° |
| O4 | C5 | C1 | H1 | 150.4° | 94.6° |
| C5 | O4 | C3 | H3 | 94.3° | 78.3° |
| O4 | C5 | C6 | H6 | 59.9° | 170.4° |
| C5 | C6 | C10 | H6 | 180.0° | 180.0° |
| C5 | C6 | C10 | C16 | 179.9° | 180.0° |
| C6 | C5 | C1 | H1 | 30.1° | 24.2° |
| C5 | C6 | C10 | H10 | 0.1° | 0.0° |
| C6 | C10 | C16 | H10 | 180.0° | 180.0° |
| C6 | C10 | C16 | N17 | 179.8° | 125.0° |
| C10 | C6 | C5 | H5 | 1.0° | 112.7° |
| C6 | C10 | C16 | H16 | 60.3° | 115.0° |
| C6 | C10 | C16 | H16A | 59.7° | 5.0° |
| N7 | C11 | N14 | H11 | 180.0° | 180.0° |
| C11 | N7 | C12 | C13 | 0.7° | 0.2° |
| N7 | C11 | N14 | C13 | 0.1° | 0.1° |
| C11 | N7 | C3 | H3 | 150.9° | 157.7° |
| C11 | N7 | C12 | H12 | 179.3° | 179.8° |
| C12 | N7 | C11 | N14 | 0.5° | 0.2° |
| N7 | C12 | C13 | H12 | 180.0° | 179.9° |
| N7 | C12 | C13 | N14 | 0.7° | 0.2° |
| N7 | C12 | C13 | C15 | 178.5° | 180.0° |
| C12 | N7 | C3 | H3 | 30.9° | 22.7° |
| C12 | N7 | C11 | H11 | 179.5° | 179.8° |
| C10 | C16 | N17 | H16 | 120.0° | 120.0° |
| C10 | C16 | N17 | H16A | 120.0° | 120.0° |
| C10 | C16 | N17 | C18 | 149.3° | 180.0° |
| C16 | C10 | C6 | H6 | 0.1° | 0.0° |
| C10 | C16 | H16 | H16A | 120.1° | 120.0° |
| C10 | C16 | N17 | HN17 | 30.7° | 0.0° |
| C11 | N14 | C13 | C12 | 0.4° | 0.0° |
| C11 | N14 | C13 | C15 | 178.8° | 179.9° |
| C12 | C13 | N14 | C15 | 179.2° | 179.8° |
| C12 | C13 | C15 | F29 | 142.6° | 90.1° |
| C12 | C13 | C15 | F30 | 98.2° | 150.0° |
| C12 | C13 | C15 | F31 | 32.7° | 30.0° |
| N14 | C13 | C15 | F29 | 36.5° | 90.1° |
| N14 | C13 | C15 | F30 | 82.8° | 29.8° |
| N14 | C13 | C15 | F31 | 146.4° | 149.8° |
| C13 | N14 | C11 | H11 | 179.9° | 179.9° |
| N14 | C13 | C12 | H12 | 179.3° | 179.9° |
| C13 | C15 | F29 | F30 | 126.5° | 119.9° |
| C13 | C15 | F29 | F31 | 122.9° | 120.1° |
| C13 | C15 | F30 | F31 | 134.5° | 120.1° |
| C15 | C13 | C12 | H12 | 1.6° | 0.1° |
| F29 | C15 | F30 | F31 | 99.0° | 120.0° |
| C16 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C16 | N17 | C18 | C19 | 172.6° | 180.0° |
| C16 | N17 | C18 | O28 | 7.5° | 0.0° |
| N17 | C16 | C10 | H10 | 0.3° | 55.0° |
| N17 | C16 | H16 | H16A | 120.2° | 120.0° |
| N17 | C18 | C19 | O28 | 179.8° | 180.0° |
| N17 | C18 | C19 | C20 | 12.0° | 180.0° |
| N17 | C18 | C19 | C24 | 165.3° | 0.3° |
| C18 | N17 | C16 | H16 | 29.3° | 60.0° |
| C18 | N17 | C16 | H16A | 90.7° | 59.9° |
| C18 | C19 | C20 | C24 | 177.1° | 179.7° |
| C18 | C19 | C20 | C21 | 177.7° | 180.0° |
| C18 | C19 | C20 | O26 | 6.5° | 0.1° |
| C18 | C19 | C24 | C23 | 177.6° | 179.7° |
| C19 | C18 | N17 | HN17 | 7.4° | 0.1° |
| C18 | C19 | C24 | H24 | 2.5° | 0.1° |
| O28 | C18 | C19 | C20 | 167.8° | 0.0° |
| O28 | C18 | C19 | C24 | 14.9° | 179.7° |
| O28 | C18 | N17 | HN17 | 172.5° | 180.0° |
| C19 | C20 | C21 | O26 | 176.0° | 179.9° |
| C19 | C20 | C21 | C22 | 2.0° | 0.0° |
| C19 | C20 | C21 | O27 | 177.9° | 180.0° |
| C20 | C19 | C24 | C23 | 0.4° | 0.6° |
| C20 | C19 | C24 | H24 | 179.6° | 179.8° |
| C19 | C20 | O26 | HO26 | 180.0° | 90.1° |
| C24 | C19 | C20 | C21 | 0.6° | 0.3° |
| C24 | C19 | C20 | O26 | 176.4° | 179.7° |
| C19 | C24 | C23 | C22 | 2.3° | 0.6° |
| C19 | C24 | C23 | H24 | 180.0° | 179.6° |
| C19 | C24 | C23 | N25 | 179.1° | 179.7° |
| C20 | C21 | C22 | O27 | 175.9° | 180.0° |
| C20 | C21 | C22 | C23 | 4.6° | 0.0° |
| C20 | C21 | C22 | H22 | 175.4° | 180.0° |
| C21 | C20 | O26 | HO26 | 4.4° | 90.0° |
| C20 | C21 | O27 | HO27 | 180.0° | 90.0° |
| O26 | C20 | C21 | C22 | 174.0° | 180.0° |
| O26 | C20 | C21 | O27 | 2.0° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 4.7° | 0.3° |
| C21 | C22 | C23 | N25 | 178.6° | 180.0° |
| C22 | C21 | O27 | HO27 | 3.8° | 90.1° |
| O27 | C21 | C22 | C23 | 179.5° | 180.0° |
| O27 | C21 | C22 | H22 | 0.5° | 0.0° |
| C22 | C23 | C24 | N25 | 176.8° | 179.7° |
| C22 | C23 | N25 | O32 | 5.9° | 0.0° |
| C22 | C23 | N25 | O33 | 175.1° | 180.0° |
| C22 | C23 | C24 | H24 | 177.7° | 179.8° |
| C24 | C23 | N25 | O32 | 171.0° | 179.7° |
| C24 | C23 | N25 | O33 | 8.1° | 0.3° |
| C24 | C23 | C22 | H22 | 175.3° | 179.7° |
| C23 | N25 | O32 | O33 | 179.0° | 180.0° |
| N25 | C23 | C22 | H22 | 1.4° | 0.0° |
| N25 | C23 | C24 | H24 | 0.9° | 0.1° |
| H1 | C1 | C2 | H2 | 47.1° | 0.0° |
| H1 | C1 | C5 | H5 | 88.6° | 146.5° |
| H1 | C1 | O8 | HO8 | 55.4° | 57.3° |
| H2 | C2 | C3 | H3 | 154.2° | 146.5° |
| H2 | C2 | O9 | HO9 | 57.0° | 61.2° |
| H5 | C5 | C6 | H6 | 179.0° | 67.3° |
| H6 | C6 | C10 | H10 | 179.9° | 179.9° |
| H10 | C10 | C16 | H16 | 119.7° | 65.1° |
| H10 | C10 | C16 | H16A | 120.3° | 175.0° |
| H16 | C16 | N17 | HN17 | 150.7° | 120.0° |
| H16A | C16 | N17 | HN17 | 89.3° | 120.0° |
