SOZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C15 | sing | 1.51Å | 1.51Å | |
| N16 | C15 | doub | 1.30Å | 1.30Å | Aromatic |
| N16 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | N14 | sing | 1.36Å | 1.43Å | Aromatic |
| C19 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| N14 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| N14 | C10 | sing | 1.39Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| N31 | C12 | sing | 1.39Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | F24 | sing | 1.35Å | 1.34Å | |
| N9 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | F30 | sing | 1.35Å | 1.34Å | |
| C8 | N7 | sing | 1.39Å | 1.44Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| N7 | C4 | sing | 1.40Å | 1.45Å | |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| F28 | C26 | sing | 1.40Å | 1.36Å | |
| C1 | C26 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | F29 | sing | 1.40Å | 1.37Å | |
| C26 | F27 | sing | 1.40Å | 1.37Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å | |
| N31 | H312 | sing | 0.97Å | 1.00Å | |
| N7 | H71 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C15 | N16 | 125.0° | 125.0° |
| C23 | C15 | N14 | 121.6° | 124.9° |
| C15 | C23 | H232 | 109.5° | 109.5° |
| C15 | C23 | H233 | 109.4° | 109.5° |
| C15 | C23 | H231 | 109.5° | 109.5° |
| C15 | N16 | C17 | 105.7° | 109.8° |
| N16 | C15 | N14 | 113.4° | 110.1° |
| N16 | C17 | C19 | 128.9° | 133.5° |
| N16 | C17 | C18 | 111.4° | 107.0° |
| C15 | N14 | C18 | 103.6° | 107.2° |
| C15 | N14 | C10 | 129.6° | 126.4° |
| C17 | C19 | C20 | 118.3° | 119.8° |
| C19 | C17 | C18 | 119.7° | 119.5° |
| C17 | C19 | H191 | 120.9° | 120.1° |
| C19 | C20 | C21 | 120.0° | 120.5° |
| C20 | C19 | H191 | 120.9° | 120.1° |
| C19 | C20 | H201 | 120.0° | 119.7° |
| C17 | C18 | N14 | 106.0° | 105.9° |
| C17 | C18 | C22 | 124.0° | 120.0° |
| C18 | N14 | C10 | 124.6° | 126.4° |
| N14 | C18 | C22 | 130.0° | 134.0° |
| N14 | C10 | N11 | 115.3° | 119.1° |
| N14 | C10 | N9 | 118.0° | 119.1° |
| C20 | C21 | C22 | 123.3° | 120.4° |
| C20 | C21 | F24 | 117.6° | 119.9° |
| C21 | C20 | H201 | 120.0° | 119.8° |
| C18 | C22 | C21 | 114.7° | 119.8° |
| C18 | C22 | H221 | 122.6° | 120.1° |
| C10 | N11 | C12 | 116.7° | 120.8° |
| N11 | C10 | N9 | 126.7° | 121.8° |
| N11 | C12 | N31 | 118.2° | 120.4° |
| N11 | C12 | C13 | 120.3° | 119.1° |
| C10 | N9 | C8 | 117.8° | 120.8° |
| N31 | C12 | C13 | 121.4° | 120.5° |
| C12 | N31 | H311 | 109.5° | 120.0° |
| C12 | N31 | H312 | 109.5° | 120.0° |
| C12 | C13 | C8 | 119.8° | 118.4° |
| C12 | C13 | F30 | 119.1° | 120.8° |
| C22 | C21 | F24 | 119.1° | 119.8° |
| C21 | C22 | H221 | 122.7° | 120.1° |
| N9 | C8 | C13 | 118.7° | 119.1° |
| N9 | C8 | N7 | 119.9° | 120.5° |
| C8 | C13 | F30 | 121.2° | 120.8° |
| C13 | C8 | N7 | 121.4° | 120.5° |
| C8 | N7 | C4 | 125.5° | 120.0° |
| C8 | N7 | H71 | 117.3° | 120.0° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C5 | C6 | C1 | 120.7° | 120.1° |
| C6 | C5 | H51 | 120.2° | 120.1° |
| C5 | C6 | H61 | 119.7° | 120.0° |
| C5 | C4 | N7 | 124.3° | 120.1° |
| C5 | C4 | C3 | 119.5° | 119.8° |
| C4 | C5 | H51 | 120.2° | 120.0° |
| N7 | C4 | C3 | 116.2° | 120.1° |
| C4 | N7 | H71 | 117.3° | 119.9° |
| C6 | C1 | C26 | 120.6° | 120.0° |
| C6 | C1 | C2 | 119.3° | 120.1° |
| C1 | C6 | H61 | 119.7° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C4 | C3 | H31 | 119.8° | 120.0° |
| F28 | C26 | C1 | 109.3° | 109.5° |
| F28 | C26 | F29 | 109.3° | 109.4° |
| F28 | C26 | F27 | 110.1° | 109.5° |
| C26 | C1 | C2 | 120.1° | 119.9° |
| C1 | C26 | F29 | 110.3° | 109.4° |
| C1 | C26 | F27 | 110.0° | 109.5° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H21 | 119.7° | 119.9° |
| C2 | C3 | H31 | 119.9° | 120.0° |
| C3 | C2 | H21 | 119.7° | 120.0° |
| F29 | C26 | F27 | 108.0° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H233 | C23 | H231 | 109.4° | 109.5° |
| H311 | N31 | H312 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C15 | N16 | N14 | 179.6° | 179.8° |
| C23 | C15 | N16 | C17 | 179.8° | 179.7° |
| C23 | C15 | N14 | C18 | 179.8° | 180.0° |
| C23 | C15 | N14 | C10 | 16.9° | 0.0° |
| C15 | C23 | H232 | H233 | 120.0° | 120.0° |
| C15 | C23 | H232 | H231 | 120.0° | 120.0° |
| C15 | C23 | H233 | H231 | 120.0° | 120.0° |
| C15 | N16 | C17 | C19 | 179.9° | 179.8° |
| C15 | N16 | C17 | C18 | 0.3° | 0.3° |
| N16 | C15 | N14 | C18 | 0.5° | 0.2° |
| N16 | C15 | N14 | C10 | 163.5° | 179.8° |
| N16 | C15 | C23 | H232 | 0.0° | 96.5° |
| N16 | C15 | C23 | H233 | 120.0° | 23.5° |
| N16 | C15 | C23 | H231 | 120.0° | 143.5° |
| C17 | N16 | C15 | N14 | 0.2° | 0.1° |
| N16 | C17 | C19 | C18 | 179.6° | 179.4° |
| N16 | C17 | C19 | C20 | 179.7° | 179.5° |
| N16 | C17 | C18 | N14 | 0.6° | 0.4° |
| N16 | C17 | C18 | C22 | 179.9° | 179.6° |
| N16 | C17 | C19 | H191 | 0.3° | 0.6° |
| C15 | N14 | C18 | C17 | 0.7° | 0.4° |
| C15 | N14 | C18 | C10 | 164.1° | 180.0° |
| C15 | N14 | C18 | C22 | 179.9° | 179.6° |
| C15 | N14 | C10 | N11 | 23.7° | 175.0° |
| C15 | N14 | C10 | N9 | 156.5° | 5.0° |
| N14 | C15 | C23 | H232 | 179.6° | 83.7° |
| N14 | C15 | C23 | H233 | 60.4° | 156.3° |
| N14 | C15 | C23 | H231 | 59.6° | 36.3° |
| C17 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C17 | C18 | N14 | 179.7° | 180.0° |
| C17 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C17 | C18 | C22 | 0.2° | 0.1° |
| C17 | C19 | C20 | H201 | 179.9° | 179.9° |
| C20 | C19 | C17 | C18 | 0.1° | 0.1° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | F24 | 180.0° | 180.0° |
| C17 | C18 | N14 | C22 | 179.5° | 180.0° |
| C17 | C18 | N14 | C10 | 164.7° | 179.6° |
| C17 | C18 | C22 | C21 | 0.2° | 0.0° |
| C18 | C17 | C19 | H191 | 179.9° | 180.0° |
| C17 | C18 | C22 | H221 | 179.8° | 180.0° |
| C18 | N14 | C10 | N11 | 136.1° | 5.0° |
| C18 | N14 | C10 | N9 | 43.8° | 175.0° |
| N14 | C18 | C22 | C21 | 179.6° | 180.0° |
| N14 | C18 | C22 | H221 | 0.4° | 0.0° |
| C10 | N14 | C18 | C22 | 15.8° | 0.3° |
| N14 | C10 | N11 | N9 | 179.9° | 180.0° |
| N14 | C10 | N11 | C12 | 179.8° | 179.8° |
| N14 | C10 | N9 | C8 | 179.6° | 180.0° |
| C20 | C21 | C22 | C18 | 0.2° | 0.0° |
| C20 | C21 | C22 | F24 | 179.9° | 180.0° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C18 | C22 | C21 | H221 | 180.0° | 180.0° |
| C18 | C22 | C21 | F24 | 179.9° | 180.0° |
| C10 | N11 | C12 | N31 | 179.9° | 179.8° |
| C10 | N11 | C12 | C13 | 0.2° | 0.2° |
| N11 | C10 | N9 | C8 | 0.3° | 0.0° |
| C12 | N11 | C10 | N9 | 0.0° | 0.3° |
| N11 | C12 | N31 | C13 | 179.9° | 180.0° |
| N11 | C12 | C13 | C8 | 0.1° | 0.0° |
| N11 | C12 | C13 | F30 | 180.0° | 180.0° |
| N11 | C12 | N31 | H311 | 0.0° | 180.0° |
| N11 | C12 | N31 | H312 | 120.0° | 0.0° |
| C10 | N9 | C8 | C13 | 0.3° | 0.2° |
| C10 | N9 | C8 | N7 | 179.8° | 180.0° |
| N31 | C12 | C13 | C8 | 180.0° | 180.0° |
| N31 | C12 | C13 | F30 | 0.0° | 0.0° |
| C12 | N31 | H311 | H312 | 120.0° | 180.0° |
| C12 | C13 | C8 | N9 | 0.1° | 0.2° |
| C12 | C13 | C8 | F30 | 179.9° | 180.0° |
| C12 | C13 | C8 | N7 | 179.6° | 180.0° |
| C13 | C12 | N31 | H311 | 179.9° | 0.0° |
| C13 | C12 | N31 | H312 | 59.9° | 180.0° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| F24 | C21 | C20 | H201 | 0.0° | 0.0° |
| F24 | C21 | C22 | H221 | 0.1° | 0.0° |
| N9 | C8 | C13 | N7 | 179.5° | 179.7° |
| N9 | C8 | C13 | F30 | 179.8° | 179.8° |
| N9 | C8 | N7 | C4 | 1.1° | 123.1° |
| N9 | C8 | N7 | H71 | 178.9° | 56.9° |
| C13 | C8 | N7 | C4 | 179.5° | 56.6° |
| C13 | C8 | N7 | H71 | 0.6° | 123.4° |
| F30 | C13 | C8 | N7 | 0.3° | 0.0° |
| C8 | N7 | C4 | C5 | 21.7° | 16.0° |
| C8 | N7 | C4 | H71 | 180.0° | 180.0° |
| C8 | N7 | C4 | C3 | 159.1° | 164.3° |
| C6 | C5 | C4 | H51 | 180.0° | 180.0° |
| C6 | C5 | C4 | N7 | 179.8° | 179.7° |
| C5 | C6 | C1 | H61 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C5 | C6 | C1 | C26 | 179.8° | 179.9° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C5 | C4 | N7 | C3 | 179.2° | 179.8° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H61 | 179.5° | 180.0° |
| C5 | C4 | C3 | H31 | 179.5° | 180.0° |
| C5 | C4 | N7 | H71 | 158.3° | 164.1° |
| N7 | C4 | C3 | C2 | 179.7° | 179.7° |
| N7 | C4 | C5 | H51 | 0.2° | 0.3° |
| N7 | C4 | C3 | H31 | 0.3° | 0.3° |
| C6 | C1 | C26 | F28 | 23.0° | 30.0° |
| C6 | C1 | C26 | C2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C26 | F29 | 97.1° | 90.0° |
| C6 | C1 | C26 | F27 | 143.9° | 150.0° |
| C1 | C6 | C5 | H51 | 179.5° | 180.0° |
| C6 | C1 | C2 | H21 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H31 | 180.0° | 180.0° |
| C3 | C4 | C5 | H51 | 179.4° | 180.0° |
| C4 | C3 | C2 | H21 | 179.7° | 180.0° |
| C3 | C4 | N7 | H71 | 20.9° | 15.7° |
| F28 | C26 | C1 | F29 | 120.1° | 120.0° |
| F28 | C26 | C1 | F27 | 120.9° | 120.0° |
| F28 | C26 | C1 | C2 | 157.0° | 150.0° |
| F28 | C26 | F29 | F27 | 119.7° | 120.0° |
| C26 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | C26 | F29 | F27 | 120.2° | 120.0° |
| C26 | C1 | C6 | H61 | 0.2° | 0.0° |
| C26 | C1 | C2 | H21 | 0.1° | 0.0° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C2 | C1 | C26 | F29 | 82.9° | 90.0° |
| C2 | C1 | C26 | F27 | 36.0° | 30.0° |
| C2 | C1 | C6 | H61 | 179.7° | 180.0° |
| C1 | C2 | C3 | H31 | 179.8° | 180.0° |
| H51 | C5 | C6 | H61 | 0.5° | 0.1° |
| H31 | C3 | C2 | H21 | 0.3° | 0.0° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
| H232 | C23 | H233 | H231 | 120.0° | 120.0° |
