9MZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C27 | sing | 1.40Å | 1.32Å | |
| F28 | C27 | sing | 1.40Å | 1.32Å | |
| C27 | F29 | sing | 1.40Å | 1.32Å | |
| C27 | C25 | sing | 1.51Å | 1.50Å | |
| O19 | C17 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.33Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | N18 | sing | 1.40Å | 1.40Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C13 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | S12 | sing | 1.83Å | 1.75Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.48Å | |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| S12 | C11 | sing | 1.77Å | 1.65Å | |
| O20 | C14 | doub | 1.22Å | 1.22Å | |
| C14 | N15 | sing | 1.30Å | 1.34Å | |
| N9 | C8 | doub | 1.30Å | 1.25Å | |
| N9 | N10 | sing | 1.40Å | 1.32Å | |
| C11 | N15 | doub | 1.32Å | 1.26Å | |
| C11 | N10 | sing | 1.36Å | 1.32Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | 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) |
| F30 | C27 | F28 | 109.3° | 109.4° |
| F30 | C27 | F29 | 110.3° | 109.5° |
| F30 | C27 | C25 | 109.8° | 109.4° |
| F28 | C27 | F29 | 108.6° | 109.5° |
| F28 | C27 | C25 | 109.5° | 109.4° |
| F29 | C27 | C25 | 109.3° | 109.5° |
| C27 | C25 | C26 | 119.9° | 120.0° |
| C27 | C25 | C24 | 120.0° | 119.9° |
| O19 | C17 | N18 | 125.4° | 120.0° |
| O19 | C17 | C16 | 119.6° | 120.0° |
| C26 | C25 | C24 | 120.1° | 120.1° |
| C25 | C26 | C21 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.1° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| C26 | C21 | N18 | 121.8° | 120.1° |
| C26 | C21 | C22 | 119.9° | 119.8° |
| C21 | C26 | H26 | 120.1° | 120.0° |
| C24 | C23 | C22 | 119.8° | 120.1° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C24 | C23 | H23 | 120.1° | 119.9° |
| N18 | C17 | C16 | 114.9° | 120.0° |
| C17 | N18 | C21 | 124.8° | 120.0° |
| C17 | N18 | H1 | 117.6° | 120.0° |
| C17 | C16 | C13 | 110.2° | 109.4° |
| C17 | C16 | H161 | 109.3° | 109.5° |
| C17 | C16 | H162 | 109.3° | 109.5° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C4 | C3 | C2 | 120.2° | 120.4° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4 | C3 | H3 | 119.9° | 119.8° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| N18 | C21 | C22 | 118.4° | 120.1° |
| C21 | N18 | H1 | 117.6° | 120.0° |
| C21 | C22 | C23 | 120.3° | 119.9° |
| C21 | C22 | H22 | 119.9° | 120.1° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 119.9° | 119.8° |
| C16 | C13 | S12 | 109.2° | 110.8° |
| C16 | C13 | C14 | 113.2° | 110.8° |
| C13 | C16 | H161 | 109.3° | 109.4° |
| C13 | C16 | H162 | 109.3° | 109.5° |
| C16 | C13 | H13 | 111.5° | 110.7° |
| C5 | C6 | C1 | 120.7° | 119.6° |
| C5 | C6 | C8 | 120.1° | 120.2° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C2 | C1 | C6 | 119.6° | 119.7° |
| C2 | C1 | O1 | 120.2° | 120.2° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| S12 | C13 | C14 | 102.0° | 102.6° |
| C13 | S12 | C11 | 92.9° | 93.9° |
| S12 | C13 | H13 | 108.6° | 110.8° |
| C13 | C14 | O20 | 122.9° | 123.1° |
| C13 | C14 | N15 | 113.5° | 113.8° |
| C14 | C13 | H13 | 111.8° | 111.0° |
| C1 | C6 | C8 | 119.3° | 120.2° |
| C6 | C1 | O1 | 120.2° | 120.2° |
| C6 | C8 | N9 | 121.4° | 120.0° |
| C6 | C8 | H8 | 119.3° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 113.9° |
| S12 | C11 | N15 | 114.3° | 107.6° |
| S12 | C11 | N10 | 122.4° | 126.2° |
| O20 | C14 | N15 | 123.6° | 123.1° |
| C14 | N15 | C11 | 114.0° | 122.2° |
| C8 | N9 | N10 | 119.0° | 120.0° |
| N9 | C8 | H8 | 119.3° | 120.0° |
| N9 | N10 | C11 | 115.6° | 120.0° |
| N9 | N10 | H9 | 122.2° | 120.0° |
| N15 | C11 | N10 | 123.0° | 126.3° |
| C11 | N10 | H9 | 122.2° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C27 | F28 | F29 | 120.4° | 120.1° |
| F30 | C27 | F28 | C25 | 120.3° | 119.9° |
| F30 | C27 | F29 | C25 | 120.9° | 120.0° |
| F30 | C27 | C25 | C26 | 117.9° | 30.0° |
| F30 | C27 | C25 | C24 | 61.2° | 149.7° |
| F28 | C27 | F29 | C25 | 119.4° | 120.0° |
| F28 | C27 | C25 | C26 | 2.1° | 90.0° |
| F28 | C27 | C25 | C24 | 178.8° | 90.4° |
| F29 | C27 | C25 | C26 | 120.9° | 150.0° |
| F29 | C27 | C25 | C24 | 60.0° | 29.7° |
| C27 | C25 | C26 | C24 | 179.0° | 179.7° |
| C27 | C25 | C26 | C21 | 179.4° | 179.9° |
| C27 | C25 | C24 | C23 | 179.8° | 179.9° |
| C27 | C25 | C26 | H26 | 0.6° | 0.0° |
| C27 | C25 | C24 | H24 | 0.2° | 0.0° |
| O19 | C17 | N18 | C16 | 179.6° | 179.9° |
| O19 | C17 | N18 | C21 | 0.6° | 5.3° |
| O19 | C17 | C16 | C13 | 122.2° | 0.0° |
| O19 | C17 | N18 | H1 | 179.4° | 174.7° |
| O19 | C17 | C16 | H161 | 117.7° | 119.9° |
| O19 | C17 | C16 | H162 | 2.0° | 120.0° |
| C25 | C26 | C21 | H26 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.8° | 0.3° |
| C25 | C26 | C21 | N18 | 179.4° | 180.0° |
| C25 | C26 | C21 | C22 | 0.3° | 0.0° |
| C26 | C25 | C24 | H24 | 179.2° | 179.7° |
| C24 | C25 | C26 | C21 | 0.4° | 0.3° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.6° | 0.0° |
| C24 | C25 | C26 | H26 | 179.7° | 179.7° |
| C25 | C24 | C23 | H23 | 179.4° | 180.0° |
| C26 | C21 | N18 | C17 | 18.9° | 146.7° |
| C26 | C21 | N18 | C22 | 179.1° | 179.9° |
| C26 | C21 | C22 | C23 | 0.5° | 0.3° |
| C26 | C21 | C22 | H22 | 179.5° | 180.0° |
| C26 | C21 | N18 | H1 | 161.1° | 33.3° |
| C24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | H22 | 179.9° | 180.0° |
| C17 | N18 | C21 | H1 | 180.0° | 180.0° |
| C17 | N18 | C21 | C22 | 162.0° | 33.2° |
| N18 | C17 | C16 | C13 | 58.2° | 180.0° |
| N18 | C17 | C16 | H161 | 61.9° | 60.0° |
| N18 | C17 | C16 | H162 | 178.4° | 60.1° |
| C16 | C17 | N18 | C21 | 179.8° | 174.8° |
| C17 | C16 | C13 | H161 | 120.1° | 120.0° |
| C17 | C16 | C13 | H162 | 120.1° | 120.0° |
| C17 | C16 | C13 | S12 | 165.8° | 66.4° |
| C17 | C16 | C13 | C14 | 81.3° | 179.5° |
| C16 | C17 | N18 | H1 | 0.2° | 5.2° |
| C17 | C16 | H161 | H162 | 119.6° | 120.0° |
| C17 | C16 | C13 | H13 | 45.8° | 56.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| N18 | C21 | C22 | C23 | 179.7° | 179.7° |
| N18 | C21 | C26 | H26 | 0.6° | 0.0° |
| N18 | C21 | C22 | H22 | 0.3° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C22 | C21 | C26 | H26 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.7° |
| C22 | C21 | N18 | H1 | 18.0° | 146.7° |
| C22 | C23 | C24 | H24 | 179.4° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C3 | C2 | C1 | O1 | 179.6° | 179.7° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C16 | C13 | S12 | C14 | 120.0° | 118.2° |
| C16 | C13 | S12 | H13 | 121.8° | 123.3° |
| C16 | C13 | C14 | H13 | 126.9° | 123.4° |
| C16 | C13 | S12 | C11 | 109.0° | 118.3° |
| C16 | C13 | C14 | O20 | 66.7° | 61.8° |
| C16 | C13 | C14 | N15 | 113.4° | 118.3° |
| C13 | C16 | H161 | H162 | 119.7° | 120.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.6° |
| C5 | C6 | C1 | C8 | 179.8° | 179.4° |
| C5 | C6 | C1 | O1 | 179.6° | 179.4° |
| C5 | C6 | C8 | N9 | 1.6° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.7° |
| C5 | C6 | C8 | H8 | 178.4° | 0.1° |
| C2 | C1 | C6 | O1 | 179.6° | 180.0° |
| C2 | C1 | C6 | C8 | 179.8° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| S12 | C13 | C14 | H13 | 115.9° | 118.3° |
| S12 | C13 | C14 | O20 | 176.1° | 180.0° |
| S12 | C13 | C14 | N15 | 3.8° | 0.0° |
| C13 | S12 | C11 | N15 | 17.9° | 0.0° |
| C13 | S12 | C11 | N10 | 156.8° | 180.0° |
| S12 | C13 | C16 | H161 | 74.1° | 173.5° |
| S12 | C13 | C16 | H162 | 45.7° | 53.5° |
| C14 | C13 | S12 | C11 | 11.1° | 0.0° |
| C13 | C14 | O20 | N15 | 179.8° | 179.9° |
| C13 | C14 | N15 | C11 | 8.8° | 0.0° |
| C14 | C13 | C16 | H161 | 38.8° | 60.4° |
| C14 | C13 | C16 | H162 | 158.6° | 59.6° |
| C1 | C6 | C8 | N9 | 178.3° | 0.6° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C1 | C6 | C8 | H8 | 1.7° | 179.4° |
| C6 | C1 | O1 | HO1 | 0.5° | 90.0° |
| C8 | C6 | C1 | O1 | 0.3° | 0.0° |
| C6 | C8 | N9 | H8 | 180.0° | 179.9° |
| C6 | C8 | N9 | N10 | 179.6° | 180.0° |
| C8 | C6 | C5 | H5 | 0.1° | 0.4° |
| O1 | C1 | C2 | H2 | 0.4° | 0.0° |
| S12 | C11 | N15 | C14 | 18.5° | 0.0° |
| S12 | C11 | N10 | N9 | 77.5° | 180.0° |
| S12 | C11 | N15 | N10 | 174.7° | 180.0° |
| C11 | S12 | C13 | H13 | 129.2° | 118.4° |
| S12 | C11 | N10 | H9 | 102.4° | 0.1° |
| O20 | C14 | N15 | C11 | 171.4° | 180.0° |
| O20 | C14 | C13 | H13 | 60.2° | 61.6° |
| C14 | N15 | C11 | N10 | 156.2° | 180.0° |
| N15 | C14 | C13 | H13 | 119.6° | 118.3° |
| C8 | N9 | N10 | C11 | 172.3° | 180.0° |
| C8 | N9 | N10 | H9 | 7.7° | 0.0° |
| N9 | N10 | C11 | N15 | 96.7° | 0.0° |
| N9 | N10 | C11 | H9 | 180.0° | 179.9° |
| N10 | N9 | C8 | H8 | 0.3° | 0.0° |
| N15 | C11 | N10 | H9 | 83.3° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.4° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H24 | C24 | C23 | H23 | 0.5° | 0.1° |
| H23 | C23 | C22 | H22 | 0.1° | 0.0° |
| H161 | C16 | C13 | H13 | 165.9° | 63.1° |
| H162 | C16 | C13 | H13 | 74.4° | 176.8° |
