JZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| F1 | C15 | sing | 1.40Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.43Å | |
| N1 | C3 | sing | 1.35Å | 1.36Å | |
| O1 | C3 | doub | 1.22Å | 1.22Å | |
| C2 | C22 | sing | 1.51Å | 1.49Å | |
| F2 | C15 | sing | 1.40Å | 1.34Å | |
| N2 | N3 | sing | 1.40Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C21 | sing | 1.37Å | 1.36Å | Aromatic |
| O2 | C14 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.48Å | 1.45Å | |
| F3 | C15 | sing | 1.40Å | 1.34Å | |
| N3 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| O3 | C22 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| F4 | C16 | sing | 1.40Å | 1.34Å | |
| N4 | C12 | sing | 1.39Å | 1.40Å | |
| N4 | C13 | sing | 1.47Å | 1.44Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| F5 | C16 | sing | 1.40Å | 1.34Å | |
| N5 | C22 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| F6 | C16 | sing | 1.40Å | 1.34Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C11 | C21 | sing | 1.41Å | 1.37Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 110.6° | 109.5° |
| C1 | C2 | C22 | 107.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| F1 | C15 | F2 | 108.4° | 109.4° |
| F1 | C15 | F3 | 109.2° | 109.5° |
| F1 | C15 | C14 | 111.3° | 109.5° |
| C2 | N1 | C3 | 119.2° | 120.0° |
| N1 | C2 | C22 | 105.9° | 109.5° |
| C2 | N1 | HN1 | 120.4° | 119.9° |
| N1 | C2 | H2 | 110.6° | 109.4° |
| N1 | C3 | O1 | 126.2° | 120.0° |
| N1 | C3 | C4 | 114.1° | 120.0° |
| C3 | N1 | HN1 | 120.4° | 120.0° |
| O1 | C3 | C4 | 119.7° | 119.9° |
| C2 | C22 | O3 | 123.4° | 120.0° |
| C2 | C22 | N5 | 112.2° | 120.0° |
| C22 | C2 | H2 | 113.2° | 109.5° |
| F2 | C15 | F3 | 105.8° | 109.5° |
| F2 | C15 | C14 | 110.7° | 109.5° |
| N3 | N2 | C8 | 117.1° | 126.0° |
| N3 | N2 | C21 | 113.6° | 108.1° |
| N2 | N3 | C10 | 103.8° | 109.8° |
| C8 | N2 | C21 | 127.7° | 125.9° |
| N2 | C8 | C7 | 118.5° | 120.0° |
| N2 | C8 | C9 | 120.2° | 120.0° |
| N2 | C21 | C11 | 105.8° | 106.5° |
| N2 | C21 | C20 | 130.8° | 133.7° |
| O2 | C14 | C13 | 108.7° | 109.5° |
| O2 | C14 | C15 | 107.6° | 109.5° |
| O2 | C14 | C16 | 108.3° | 109.5° |
| C14 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.1° | 120.1° |
| C3 | C4 | C9 | 118.9° | 120.1° |
| F3 | C15 | C14 | 111.2° | 109.5° |
| N3 | C10 | C11 | 112.4° | 108.7° |
| N3 | C10 | H10 | 123.8° | 125.6° |
| O3 | C22 | N5 | 124.4° | 120.0° |
| C5 | C4 | C9 | 122.0° | 119.8° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C4 | C9 | C8 | 118.0° | 119.7° |
| C4 | C9 | H9 | 121.0° | 120.1° |
| F4 | C16 | F5 | 106.6° | 109.4° |
| F4 | C16 | F6 | 106.1° | 109.4° |
| F4 | C16 | C14 | 111.9° | 109.5° |
| C12 | N4 | C13 | 110.7° | 120.0° |
| N4 | C12 | C11 | 122.8° | 120.3° |
| N4 | C12 | C17 | 122.4° | 120.2° |
| C12 | N4 | HN4 | 109.0° | 120.0° |
| N4 | C13 | C14 | 108.9° | 109.4° |
| C13 | N4 | HN4 | 109.1° | 120.0° |
| N4 | C13 | H13 | 109.7° | 109.5° |
| N4 | C13 | H13A | 109.7° | 109.4° |
| C5 | C6 | C7 | 120.4° | 120.2° |
| C6 | C5 | H5 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| F5 | C16 | F6 | 109.0° | 109.5° |
| F5 | C16 | C14 | 111.9° | 109.5° |
| C22 | N5 | HN5 | 120.0° | 120.0° |
| C22 | N5 | HN5A | 120.0° | 120.1° |
| C6 | C7 | C8 | 119.5° | 120.2° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | H7 | 120.2° | 119.8° |
| F6 | C16 | C14 | 111.0° | 109.5° |
| C7 | C8 | C9 | 121.3° | 120.0° |
| C8 | C7 | H7 | 120.3° | 119.9° |
| C8 | C9 | H9 | 121.0° | 120.2° |
| C10 | C11 | C12 | 133.8° | 133.5° |
| C10 | C11 | C21 | 104.5° | 106.9° |
| C11 | C10 | H10 | 123.8° | 125.7° |
| C12 | C11 | C21 | 121.7° | 119.6° |
| C11 | C12 | C17 | 114.8° | 119.6° |
| C11 | C21 | C20 | 123.5° | 119.7° |
| C12 | C17 | C18 | 123.0° | 120.4° |
| C12 | C17 | H17 | 118.5° | 119.8° |
| C13 | C14 | C15 | 111.1° | 109.5° |
| C13 | C14 | C16 | 113.2° | 109.5° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| C14 | C13 | H13A | 109.7° | 109.5° |
| C15 | C14 | C16 | 107.7° | 109.5° |
| C17 | C18 | C19 | 118.7° | 119.7° |
| C17 | C18 | C20 | 122.4° | 120.7° |
| C18 | C17 | H17 | 118.5° | 119.8° |
| C19 | C18 | C20 | 118.9° | 119.6° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.4° | 109.5° |
| C18 | C20 | C21 | 114.6° | 120.0° |
| C18 | C20 | H20 | 122.7° | 120.0° |
| C21 | C20 | H20 | 122.7° | 120.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| HN5 | N5 | HN5A | 120.0° | 120.0° |
| H13 | C13 | H13A | 109.3° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C22 | 116.5° | 120.0° |
| C1 | C2 | N1 | H2 | 120.5° | 120.0° |
| C1 | C2 | N1 | C3 | 161.4° | 84.9° |
| C1 | C2 | C22 | H2 | 120.3° | 120.0° |
| C1 | C2 | C22 | O3 | 86.8° | 120.0° |
| C1 | C2 | C22 | N5 | 93.2° | 60.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | N1 | HN1 | 18.6° | 95.0° |
| F1 | C15 | F2 | F3 | 117.0° | 120.0° |
| F1 | C15 | F2 | C14 | 122.3° | 120.0° |
| F1 | C15 | C14 | O2 | 63.4° | 60.0° |
| F1 | C15 | F3 | C14 | 123.2° | 120.0° |
| F1 | C15 | C14 | C13 | 55.5° | 180.0° |
| F1 | C15 | C14 | C16 | 180.0° | 60.0° |
| C2 | N1 | C3 | HN1 | 180.0° | 179.9° |
| C2 | N1 | C3 | O1 | 18.7° | 0.1° |
| N1 | C2 | C22 | H2 | 121.3° | 119.9° |
| C2 | N1 | C3 | C4 | 162.7° | 180.0° |
| N1 | C2 | C22 | O3 | 154.9° | 0.0° |
| N1 | C2 | C22 | N5 | 25.2° | 179.9° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H1A | 60.0° | 60.1° |
| N1 | C2 | C1 | H1B | 60.0° | 60.0° |
| N1 | C3 | O1 | C4 | 178.6° | 180.0° |
| C3 | N1 | C2 | C22 | 82.1° | 155.0° |
| N1 | C3 | C4 | C5 | 25.1° | 0.0° |
| N1 | C3 | C4 | C9 | 154.6° | 179.7° |
| C3 | N1 | C2 | H2 | 40.9° | 35.0° |
| O1 | C3 | C4 | C5 | 156.2° | 179.9° |
| O1 | C3 | C4 | C9 | 24.1° | 0.3° |
| O1 | C3 | N1 | HN1 | 161.3° | 180.0° |
| C2 | C22 | O3 | N5 | 179.9° | 180.0° |
| C22 | C2 | C1 | H1 | 64.7° | 60.0° |
| C22 | C2 | C1 | H1A | 55.3° | 60.0° |
| C22 | C2 | C1 | H1B | 175.3° | 180.0° |
| C22 | C2 | N1 | HN1 | 97.9° | 25.1° |
| C2 | C22 | N5 | HN5 | 180.0° | 0.0° |
| C2 | C22 | N5 | HN5A | 0.1° | 180.0° |
| F2 | C15 | C14 | O2 | 57.2° | 60.0° |
| F2 | C15 | F3 | C14 | 120.3° | 120.0° |
| F2 | C15 | C14 | C13 | 176.1° | 60.0° |
| F2 | C15 | C14 | C16 | 59.4° | 180.0° |
| N3 | N2 | C8 | C21 | 164.0° | 179.6° |
| N3 | N2 | C8 | C7 | 85.0° | 145.0° |
| N3 | N2 | C8 | C9 | 94.0° | 34.8° |
| N2 | N3 | C10 | C11 | 0.7° | 0.0° |
| N3 | N2 | C21 | C11 | 0.5° | 0.4° |
| N3 | N2 | C21 | C20 | 179.4° | 179.5° |
| N2 | N3 | C10 | H10 | 179.3° | 180.0° |
| C8 | N2 | N3 | C10 | 165.5° | 179.9° |
| N2 | C8 | C9 | C4 | 179.5° | 179.7° |
| N2 | C8 | C7 | C6 | 179.4° | 180.0° |
| N2 | C8 | C7 | C9 | 179.0° | 179.8° |
| C8 | N2 | C21 | C11 | 164.0° | 179.9° |
| C8 | N2 | C21 | C20 | 16.1° | 0.8° |
| N2 | C8 | C7 | H7 | 0.6° | 0.0° |
| N2 | C8 | C9 | H9 | 0.5° | 0.1° |
| C21 | N2 | N3 | C10 | 0.7° | 0.2° |
| C21 | N2 | C8 | C7 | 111.0° | 34.7° |
| C21 | N2 | C8 | C9 | 70.0° | 145.6° |
| N2 | C21 | C11 | C10 | 0.1° | 0.4° |
| N2 | C21 | C11 | C12 | 179.9° | 179.8° |
| N2 | C21 | C11 | C20 | 179.9° | 179.3° |
| N2 | C21 | C20 | C18 | 180.0° | 179.6° |
| N2 | C21 | C20 | H20 | 0.0° | 0.7° |
| O2 | C14 | C15 | F3 | 174.6° | 180.0° |
| O2 | C14 | C16 | F4 | 49.9° | 60.0° |
| O2 | C14 | C13 | N4 | 44.6° | 60.0° |
| O2 | C14 | C16 | F5 | 69.7° | 60.0° |
| O2 | C14 | C16 | F6 | 168.2° | 180.0° |
| O2 | C14 | C13 | C15 | 118.3° | 120.0° |
| O2 | C14 | C13 | C16 | 120.4° | 120.0° |
| O2 | C14 | C15 | C16 | 116.6° | 120.0° |
| O2 | C14 | C13 | H13 | 164.6° | 180.0° |
| O2 | C14 | C13 | H13A | 75.3° | 59.9° |
| C3 | C4 | C5 | C9 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 179.7° | 179.9° |
| C3 | C4 | C9 | C8 | 180.0° | 179.7° |
| C4 | C3 | N1 | HN1 | 17.3° | 0.0° |
| C3 | C4 | C5 | H5 | 0.3° | 0.1° |
| C3 | C4 | C9 | H9 | 0.0° | 0.1° |
| F3 | C15 | C14 | C13 | 66.5° | 60.0° |
| F3 | C15 | C14 | C16 | 58.0° | 60.0° |
| N3 | C10 | C11 | H10 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 179.4° | 180.0° |
| N3 | C10 | C11 | C21 | 0.4° | 0.2° |
| O3 | C22 | C2 | H2 | 33.6° | 120.0° |
| O3 | C22 | N5 | HN5 | 0.0° | 180.0° |
| O3 | C22 | N5 | HN5A | 180.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C9 | C8 | 0.3° | 0.6° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C9 | H9 | 179.7° | 179.6° |
| C9 | C4 | C5 | C6 | 0.1° | 0.4° |
| C4 | C9 | C8 | C7 | 0.5° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.8° |
| C9 | C4 | C5 | H5 | 180.0° | 179.8° |
| F4 | C16 | F5 | F6 | 114.2° | 120.0° |
| F4 | C16 | F5 | C14 | 122.7° | 120.0° |
| F4 | C16 | F6 | C14 | 121.8° | 120.0° |
| F4 | C16 | C14 | C13 | 170.5° | 60.0° |
| F4 | C16 | C14 | C15 | 66.2° | 180.0° |
| C12 | N4 | C13 | HN4 | 120.0° | 180.0° |
| N4 | C12 | C11 | C10 | 0.2° | 0.0° |
| N4 | C12 | C11 | C17 | 179.9° | 180.0° |
| N4 | C12 | C11 | C21 | 180.0° | 179.7° |
| C12 | N4 | C13 | C14 | 163.5° | 180.0° |
| N4 | C12 | C17 | C18 | 180.0° | 180.0° |
| C12 | N4 | C13 | H13 | 43.5° | 60.0° |
| C12 | N4 | C13 | H13A | 76.5° | 60.0° |
| N4 | C12 | C17 | H17 | 0.0° | 0.0° |
| C13 | N4 | C12 | C11 | 171.6° | 180.0° |
| C13 | N4 | C12 | C17 | 8.3° | 0.0° |
| N4 | C13 | C14 | H13 | 120.0° | 120.0° |
| N4 | C13 | C14 | H13A | 120.0° | 119.9° |
| N4 | C13 | C14 | C15 | 73.6° | 180.0° |
| N4 | C13 | C14 | C16 | 165.0° | 60.0° |
| N4 | C13 | H13 | H13A | 120.2° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| F5 | C16 | F6 | C14 | 123.7° | 120.1° |
| F5 | C16 | C14 | C13 | 50.9° | 180.0° |
| F5 | C16 | C14 | C15 | 174.2° | 60.0° |
| N5 | C22 | C2 | H2 | 146.5° | 60.0° |
| C22 | N5 | HN5 | HN5A | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.3° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| F6 | C16 | C14 | C13 | 71.2° | 59.9° |
| F6 | C16 | C14 | C15 | 52.1° | 60.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 179.5° | 179.7° |
| C9 | C8 | C7 | H7 | 179.6° | 179.7° |
| C10 | C11 | C12 | C21 | 179.8° | 179.8° |
| C10 | C11 | C12 | C17 | 179.9° | 180.0° |
| C10 | C11 | C21 | C20 | 179.9° | 179.7° |
| C11 | C12 | C17 | C18 | 0.1° | 0.0° |
| C12 | C11 | C21 | C20 | 0.0° | 0.5° |
| C11 | C12 | N4 | HN4 | 68.4° | 0.0° |
| C12 | C11 | C10 | H10 | 0.6° | 0.0° |
| C11 | C12 | C17 | H17 | 179.9° | 179.9° |
| C21 | C11 | C12 | C17 | 0.1° | 0.2° |
| C11 | C21 | C20 | C18 | 0.0° | 0.5° |
| C21 | C11 | C10 | H10 | 179.6° | 179.8° |
| C11 | C21 | C20 | H20 | 180.0° | 179.8° |
| C12 | C17 | C18 | H17 | 180.0° | 180.0° |
| C12 | C17 | C18 | C19 | 180.0° | 180.0° |
| C12 | C17 | C18 | C20 | 0.0° | 0.0° |
| C17 | C12 | N4 | HN4 | 111.7° | 179.9° |
| C13 | C14 | C15 | C16 | 124.5° | 120.0° |
| C13 | C14 | O2 | HO2 | 180.0° | 60.0° |
| C14 | C13 | N4 | HN4 | 76.5° | 0.0° |
| C14 | C13 | H13 | H13A | 120.2° | 120.0° |
| C15 | C14 | O2 | HO2 | 59.5° | 60.0° |
| C15 | C14 | C13 | H13 | 46.4° | 60.0° |
| C15 | C14 | C13 | H13A | 166.4° | 60.0° |
| C16 | C14 | O2 | HO2 | 56.6° | 180.0° |
| C16 | C14 | C13 | H13 | 75.0° | 60.0° |
| C16 | C14 | C13 | H13A | 45.1° | 180.0° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C17 | C18 | C20 | C21 | 0.0° | 0.3° |
| C17 | C18 | C19 | H19 | 90.0° | 90.0° |
| C17 | C18 | C19 | H19A | 150.0° | 150.0° |
| C17 | C18 | C19 | H19B | 30.0° | 30.0° |
| C17 | C18 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C20 | C21 | 180.0° | 179.8° |
| C19 | C18 | C17 | H17 | 0.0° | 0.1° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C18 | C20 | H20 | 0.1° | 0.0° |
| C18 | C20 | C21 | H20 | 180.0° | 179.7° |
| C20 | C18 | C17 | H17 | 179.9° | 180.0° |
| C20 | C18 | C19 | H19 | 90.0° | 90.0° |
| C20 | C18 | C19 | H19A | 30.0° | 30.1° |
| C20 | C18 | C19 | H19B | 150.0° | 150.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 58.4° | 60.0° |
| H1A | C1 | C2 | H2 | 178.4° | 180.0° |
| H1B | C1 | C2 | H2 | 61.6° | 59.9° |
| HN1 | N1 | C2 | H2 | 139.1° | 145.0° |
| HN4 | N4 | C13 | H13 | 163.5° | 120.1° |
| HN4 | N4 | C13 | H13A | 43.5° | 119.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
