0MZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| F29 | C27 | sing | 1.40Å | 1.32Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| F30 | C27 | sing | 1.40Å | 1.32Å | |
| C25 | C27 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | F28 | sing | 1.40Å | 1.32Å | |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N18 | sing | 1.40Å | 1.40Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| O19 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| S12 | C13 | sing | 1.83Å | 1.76Å | |
| S12 | C11 | sing | 1.77Å | 1.66Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.48Å | |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| N9 | C8 | doub | 1.31Å | 1.25Å | |
| N9 | N10 | sing | 1.29Å | 1.40Å | |
| C11 | N10 | doub | 1.32Å | 1.25Å | |
| C11 | N15 | sing | 1.34Å | 1.33Å | |
| C14 | O20 | sing | 1.35Å | 1.32Å | |
| C14 | N15 | doub | 1.28Å | 1.27Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N18 | H1 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.2° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C24 | C25 | C27 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| F29 | C27 | F30 | 109.6° | 109.5° |
| F29 | C27 | C25 | 109.6° | 109.5° |
| F29 | C27 | F28 | 109.7° | 109.5° |
| C22 | C21 | C26 | 120.3° | 119.8° |
| C22 | C21 | N18 | 120.1° | 120.1° |
| C21 | C22 | H22 | 120.1° | 120.1° |
| F30 | C27 | C25 | 109.1° | 109.5° |
| F30 | C27 | F28 | 109.2° | 109.5° |
| C27 | C25 | C26 | 119.9° | 120.0° |
| C25 | C27 | F28 | 109.6° | 109.4° |
| C25 | C26 | C21 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| C26 | C21 | N18 | 119.6° | 120.1° |
| C21 | C26 | H26 | 120.1° | 120.1° |
| C21 | N18 | C17 | 120.4° | 120.0° |
| C21 | N18 | H1 | 119.8° | 119.9° |
| C3 | C4 | C5 | 119.8° | 120.3° |
| C4 | C3 | C2 | 120.0° | 120.5° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.8° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| N18 | C17 | O19 | 123.5° | 120.0° |
| N18 | C17 | C16 | 115.7° | 120.0° |
| C17 | N18 | H1 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.1° |
| C2 | C3 | H3 | 120.0° | 119.8° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C5 | C6 | C1 | 120.2° | 119.6° |
| C5 | C6 | C8 | 117.0° | 120.2° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| O19 | C17 | C16 | 120.8° | 120.0° |
| C17 | C16 | C13 | 110.2° | 109.5° |
| C17 | C16 | H161 | 109.3° | 109.5° |
| C17 | C16 | H162 | 109.3° | 109.5° |
| C2 | C1 | C6 | 119.3° | 119.7° |
| C2 | C1 | O1 | 118.6° | 120.1° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C13 | S12 | C11 | 93.5° | 93.7° |
| S12 | C13 | C16 | 111.5° | 110.7° |
| S12 | C13 | C14 | 101.9° | 102.6° |
| S12 | C13 | H13 | 109.0° | 110.9° |
| S12 | C11 | N10 | 123.1° | 126.5° |
| S12 | C11 | N15 | 113.2° | 107.1° |
| C16 | C13 | C14 | 109.6° | 110.8° |
| C13 | C16 | H161 | 109.3° | 109.4° |
| C13 | C16 | H162 | 109.3° | 109.5° |
| C16 | C13 | H13 | 112.1° | 110.7° |
| C13 | C14 | O20 | 122.9° | 122.8° |
| C13 | C14 | N15 | 115.8° | 114.4° |
| C14 | C13 | H13 | 112.4° | 110.8° |
| C1 | C6 | C8 | 122.8° | 120.2° |
| C6 | C1 | O1 | 122.1° | 120.2° |
| C6 | C8 | N9 | 117.5° | 120.0° |
| C6 | C8 | H8 | 121.2° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C8 | N9 | N10 | 122.4° | 120.0° |
| N9 | C8 | H8 | 121.2° | 120.0° |
| N9 | N10 | C11 | 115.5° | 120.0° |
| N10 | C11 | N15 | 123.6° | 126.4° |
| C11 | N15 | C14 | 114.6° | 122.1° |
| O20 | C14 | N15 | 121.3° | 122.8° |
| C14 | O20 | HO20 | 109.5° | 117.0° |
| H161 | C16 | H162 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.8° | 0.2° |
| C23 | C24 | C25 | C27 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C24 | C23 | C22 | H22 | 179.2° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.8° |
| C23 | C22 | C21 | C26 | 1.0° | 0.2° |
| C23 | C22 | C21 | N18 | 179.8° | 180.0° |
| C22 | C23 | C24 | H24 | 179.6° | 179.9° |
| C24 | C25 | C27 | F29 | 42.8° | 29.7° |
| C24 | C25 | C27 | F30 | 77.2° | 149.7° |
| C24 | C25 | C27 | C26 | 179.6° | 179.6° |
| C24 | C25 | C27 | F28 | 163.3° | 90.3° |
| C24 | C25 | C26 | C21 | 0.6° | 0.3° |
| C24 | C25 | C26 | H26 | 179.4° | 179.8° |
| C25 | C24 | C23 | H23 | 179.6° | 180.0° |
| F29 | C27 | F30 | C25 | 120.0° | 120.0° |
| F29 | C27 | F30 | F28 | 120.2° | 120.0° |
| F29 | C27 | C25 | F28 | 120.5° | 120.0° |
| F29 | C27 | C25 | C26 | 137.7° | 150.0° |
| C22 | C21 | C26 | C25 | 1.0° | 0.1° |
| C22 | C21 | C26 | N18 | 178.8° | 179.7° |
| C22 | C21 | N18 | C17 | 100.9° | 33.3° |
| C22 | C21 | C26 | H26 | 179.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.3° | 179.7° |
| C22 | C21 | N18 | H1 | 79.1° | 146.8° |
| F30 | C27 | C25 | F28 | 119.5° | 120.0° |
| F30 | C27 | C25 | C26 | 102.4° | 29.9° |
| C27 | C25 | C26 | C21 | 179.8° | 180.0° |
| C27 | C25 | C26 | H26 | 0.2° | 0.1° |
| C27 | C25 | C24 | H24 | 0.1° | 0.0° |
| C26 | C25 | C27 | F28 | 17.2° | 90.0° |
| C25 | C26 | C21 | H26 | 180.0° | 179.9° |
| C25 | C26 | C21 | N18 | 179.8° | 179.7° |
| C26 | C25 | C24 | H24 | 179.7° | 179.7° |
| C26 | C21 | N18 | C17 | 80.3° | 146.5° |
| C26 | C21 | C22 | H22 | 178.9° | 180.0° |
| C26 | C21 | N18 | H1 | 99.7° | 33.5° |
| C21 | N18 | C17 | H1 | 180.0° | 180.0° |
| C21 | N18 | C17 | O19 | 0.5° | 5.2° |
| C21 | N18 | C17 | C16 | 179.5° | 174.7° |
| N18 | C21 | C26 | H26 | 0.2° | 0.2° |
| N18 | C21 | C22 | H22 | 0.2° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | C8 | 179.9° | 179.8° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| N18 | C17 | O19 | C16 | 179.9° | 180.0° |
| N18 | C17 | C16 | C13 | 37.8° | 180.0° |
| N18 | C17 | C16 | H161 | 82.4° | 60.0° |
| N18 | C17 | C16 | H162 | 157.9° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | O1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | C8 | 179.9° | 179.8° |
| C5 | C6 | C1 | O1 | 180.0° | 179.7° |
| C5 | C6 | C8 | N9 | 0.4° | 179.7° |
| C5 | C6 | C8 | H8 | 179.6° | 0.2° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| O19 | C17 | C16 | C13 | 142.2° | 0.1° |
| O19 | C17 | N18 | H1 | 179.5° | 174.7° |
| O19 | C17 | C16 | H161 | 97.7° | 120.0° |
| O19 | C17 | C16 | H162 | 22.0° | 120.0° |
| C17 | C16 | C13 | S12 | 104.9° | 71.8° |
| C17 | C16 | C13 | H161 | 120.1° | 120.0° |
| C17 | C16 | C13 | H162 | 120.1° | 120.1° |
| C17 | C16 | C13 | C14 | 143.0° | 175.0° |
| C16 | C17 | N18 | H1 | 0.5° | 5.3° |
| C17 | C16 | H161 | H162 | 119.7° | 120.0° |
| C17 | C16 | C13 | H13 | 17.6° | 51.7° |
| C2 | C1 | C6 | O1 | 179.8° | 179.7° |
| C2 | C1 | C6 | C8 | 179.9° | 179.8° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.3° |
| S12 | C13 | C16 | C14 | 112.1° | 113.2° |
| S12 | C13 | C16 | H13 | 122.5° | 123.5° |
| S12 | C13 | C14 | H13 | 116.5° | 118.5° |
| C13 | S12 | C11 | N10 | 177.4° | 180.0° |
| C13 | S12 | C11 | N15 | 2.0° | 0.0° |
| S12 | C13 | C14 | O20 | 170.0° | 180.0° |
| S12 | C13 | C14 | N15 | 9.9° | 0.0° |
| S12 | C13 | C16 | H161 | 134.9° | 168.2° |
| S12 | C13 | C16 | H162 | 15.2° | 48.3° |
| C11 | S12 | C13 | C16 | 110.7° | 118.3° |
| C11 | S12 | C13 | C14 | 6.1° | 0.0° |
| S12 | C11 | N10 | N9 | 1.0° | 0.1° |
| S12 | C11 | N10 | N15 | 179.4° | 180.0° |
| S12 | C11 | N15 | C14 | 4.0° | 0.0° |
| C11 | S12 | C13 | H13 | 125.1° | 118.4° |
| C16 | C13 | C14 | H13 | 125.3° | 123.2° |
| C16 | C13 | C14 | O20 | 71.8° | 61.7° |
| C16 | C13 | C14 | N15 | 108.3° | 118.3° |
| C13 | C16 | H161 | H162 | 119.7° | 119.9° |
| C13 | C14 | N15 | C11 | 9.5° | 0.0° |
| C13 | C14 | O20 | N15 | 179.9° | 180.0° |
| C14 | C13 | C16 | H161 | 22.9° | 55.0° |
| C14 | C13 | C16 | H162 | 96.9° | 64.9° |
| C13 | C14 | O20 | HO20 | 179.9° | 179.9° |
| C1 | C6 | C8 | N9 | 179.7° | 0.1° |
| C1 | C6 | C8 | H8 | 0.2° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C6 | C1 | O1 | HO1 | 0.3° | 90.0° |
| C8 | C6 | C1 | O1 | 0.1° | 0.1° |
| C6 | C8 | N9 | H8 | 180.0° | 179.9° |
| C6 | C8 | N9 | N10 | 179.7° | 179.9° |
| C8 | C6 | C5 | H5 | 0.1° | 0.2° |
| O1 | C1 | C2 | H2 | 0.1° | 0.3° |
| C8 | N9 | N10 | C11 | 162.5° | 179.9° |
| N9 | N10 | C11 | N15 | 179.6° | 180.0° |
| N10 | N9 | C8 | H8 | 0.4° | 0.0° |
| N10 | C11 | N15 | C14 | 176.6° | 180.0° |
| C11 | N15 | C14 | O20 | 170.5° | 180.0° |
| O20 | C14 | C13 | H13 | 53.5° | 61.5° |
| N15 | C14 | C13 | H13 | 126.4° | 118.5° |
| N15 | C14 | O20 | HO20 | 0.0° | 0.1° |
| H24 | C24 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C22 | H22 | 0.8° | 0.1° |
| H161 | C16 | C13 | H13 | 102.6° | 68.3° |
| H162 | C16 | C13 | H13 | 137.7° | 171.7° |
| H5 | C5 | C4 | H4 | 0.1° | 0.1° |
| H4 | C4 | C3 | H3 | 0.0° | 0.1° |
| H3 | C3 | C2 | H2 | 0.1° | 0.0° |
