9PJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| F4 | C18 | sing | 1.40Å | 1.36Å | |
| C1 | N3 | doub | 1.29Å | 1.38Å | |
| C1 | C2 | sing | 1.51Å | 1.35Å | |
| N3 | C21 | sing | 1.34Å | 1.38Å | |
| N1 | C4 | doub | 1.31Å | 1.30Å | |
| N1 | C5 | sing | 1.34Å | 1.39Å | |
| C4 | N | sing | 1.35Å | 1.36Å | |
| F3 | C17 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | sing | 1.53Å | 1.57Å | |
| C18 | F5 | sing | 1.40Å | 1.35Å | |
| O2 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | C20 | sing | 1.47Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C19 | sing | 1.51Å | 1.43Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| N | C16 | sing | 1.35Å | 1.39Å | |
| C17 | C5 | sing | 1.51Å | 1.52Å | |
| C17 | F2 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | |
| C20 | C19 | doub | 1.34Å | 1.34Å | |
| C20 | F6 | sing | 1.35Å | 1.35Å | |
| C6 | C16 | sing | 1.42Å | 1.43Å | |
| C6 | O | sing | 1.36Å | 1.38Å | |
| C16 | O1 | doub | 1.22Å | 1.22Å | |
| O | C7 | sing | 1.36Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| F | C15 | sing | 1.40Å | 1.37Å | |
| F1 | C15 | sing | 1.40Å | 1.33Å | |
| C9 | C15 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.43Å | 1.44Å | |
| C12 | N2 | trip | 1.14Å | 1.14Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N3 | 113.2° | 120.2° |
| C | C1 | C2 | 127.5° | 120.3° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| F4 | C18 | C17 | 108.3° | 109.4° |
| F4 | C18 | F5 | 107.0° | 109.4° |
| F4 | C18 | H8 | 112.1° | 109.5° |
| N3 | C1 | C2 | 119.1° | 119.5° |
| C1 | N3 | C21 | 125.6° | 122.8° |
| C1 | C2 | C3 | 122.0° | 107.8° |
| C1 | C2 | C19 | 119.0° | 117.7° |
| C1 | C2 | H5 | 91.7° | 107.8° |
| N3 | C21 | O2 | 121.2° | 118.7° |
| N3 | C21 | C20 | 112.8° | 122.6° |
| C4 | N1 | C5 | 114.8° | 121.6° |
| N1 | C4 | N | 125.7° | 121.6° |
| N1 | C4 | H9 | 117.1° | 119.2° |
| N1 | C5 | C17 | 114.9° | 120.0° |
| N1 | C5 | C6 | 123.7° | 119.9° |
| C4 | N | C3 | 120.6° | 120.0° |
| C4 | N | C16 | 122.0° | 119.9° |
| N | C4 | H9 | 117.2° | 119.2° |
| F3 | C17 | C18 | 107.2° | 109.5° |
| F3 | C17 | C5 | 110.5° | 109.5° |
| F3 | C17 | F2 | 105.8° | 109.5° |
| C17 | C18 | F5 | 108.3° | 109.5° |
| C18 | C17 | C5 | 114.3° | 109.5° |
| C18 | C17 | F2 | 107.5° | 109.5° |
| C17 | C18 | H8 | 108.9° | 109.5° |
| F5 | C18 | H8 | 112.2° | 109.5° |
| O2 | C21 | C20 | 125.8° | 118.7° |
| C21 | C20 | C19 | 123.5° | 120.0° |
| C21 | C20 | F6 | 116.5° | 120.0° |
| C3 | C2 | C19 | 118.8° | 108.0° |
| C2 | C3 | N | 112.8° | 109.5° |
| C3 | C2 | H5 | 91.5° | 107.6° |
| C2 | C3 | H6 | 108.6° | 109.4° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C2 | C19 | C20 | 119.6° | 117.4° |
| C2 | C19 | H4 | 120.2° | 121.3° |
| C19 | C2 | H5 | 91.6° | 107.6° |
| C3 | N | C16 | 117.4° | 120.1° |
| N | C3 | H6 | 108.6° | 109.4° |
| N | C3 | H7 | 108.6° | 109.5° |
| N | C16 | C6 | 113.9° | 118.5° |
| N | C16 | O1 | 120.7° | 120.7° |
| C5 | C17 | F2 | 111.0° | 109.5° |
| C17 | C5 | C6 | 121.3° | 120.1° |
| C5 | C6 | C16 | 119.8° | 118.5° |
| C5 | C6 | O | 119.2° | 120.8° |
| C19 | C20 | F6 | 119.8° | 120.0° |
| C20 | C19 | H4 | 120.2° | 121.3° |
| C16 | C6 | O | 121.0° | 120.8° |
| C6 | C16 | O1 | 125.3° | 120.7° |
| C6 | O | C7 | 120.2° | 118.0° |
| O | C7 | C8 | 118.7° | 119.9° |
| O | C7 | C13 | 119.0° | 120.0° |
| C8 | C7 | C13 | 122.2° | 120.1° |
| C7 | C8 | C9 | 119.4° | 120.2° |
| C7 | C8 | H14 | 120.3° | 119.9° |
| C7 | C13 | C14 | 121.7° | 120.1° |
| C7 | C13 | C11 | 117.9° | 119.8° |
| C8 | C9 | C15 | 121.2° | 119.9° |
| C8 | C9 | C10 | 119.1° | 120.2° |
| C9 | C8 | H14 | 120.3° | 119.8° |
| C14 | C13 | C11 | 120.4° | 120.1° |
| C13 | C14 | H10 | 109.5° | 109.4° |
| C13 | C14 | H11 | 109.4° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C11 | C10 | 119.8° | 119.8° |
| C13 | C11 | C12 | 120.5° | 120.1° |
| F | C15 | F1 | 102.0° | 109.4° |
| F | C15 | C9 | 110.6° | 109.5° |
| F | C15 | H15 | 111.8° | 109.5° |
| F1 | C15 | C9 | 110.1° | 109.5° |
| F1 | C15 | H15 | 112.4° | 109.5° |
| C15 | C9 | C10 | 119.7° | 119.8° |
| C9 | C15 | H15 | 109.8° | 109.5° |
| C9 | C10 | C11 | 121.4° | 119.9° |
| C9 | C10 | H13 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | H13 | 119.3° | 120.0° |
| C11 | C12 | N2 | 177.5° | 179.9° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N3 | C2 | 175.7° | 180.0° |
| C | C1 | N3 | C21 | 173.2° | 180.0° |
| C | C1 | C2 | C3 | 16.4° | 57.9° |
| C | C1 | C2 | C19 | 169.2° | 179.7° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 76.4° | 57.9° |
| F4 | C18 | C17 | F3 | 57.2° | 59.6° |
| F4 | C18 | C17 | F5 | 115.7° | 119.9° |
| F4 | C18 | C17 | H8 | 122.1° | 120.0° |
| F4 | C18 | F5 | H8 | 123.3° | 120.0° |
| F4 | C18 | C17 | C5 | 65.8° | 179.6° |
| F4 | C18 | C17 | F2 | 170.5° | 60.4° |
| C1 | N3 | C21 | O2 | 172.4° | 180.0° |
| C1 | N3 | C21 | C20 | 3.1° | 0.3° |
| N3 | C1 | C2 | C3 | 168.6° | 122.1° |
| N3 | C1 | C2 | C19 | 5.8° | 0.2° |
| N3 | C1 | C | H1 | 0.0° | 0.0° |
| N3 | C1 | C | H2 | 120.0° | 120.0° |
| N3 | C1 | C | H3 | 120.0° | 120.0° |
| N3 | C1 | C2 | H5 | 98.6° | 122.0° |
| C2 | C1 | N3 | C21 | 2.5° | 0.0° |
| C1 | C2 | C3 | C19 | 174.4° | 128.1° |
| C1 | C2 | C3 | H5 | 92.9° | 116.0° |
| C1 | C2 | C19 | H5 | 92.8° | 121.9° |
| C1 | C2 | C3 | N | 76.1° | 175.0° |
| C1 | C2 | C19 | C20 | 3.3° | 0.2° |
| C2 | C1 | C | H1 | 175.3° | 179.9° |
| C2 | C1 | C | H2 | 55.3° | 59.9° |
| C2 | C1 | C | H3 | 64.7° | 60.0° |
| C1 | C2 | C19 | H4 | 176.7° | 179.8° |
| C1 | C2 | C3 | H6 | 44.4° | 65.1° |
| C1 | C2 | C3 | H7 | 163.4° | 54.9° |
| N3 | C21 | O2 | C20 | 174.8° | 179.7° |
| N3 | C21 | C20 | C19 | 5.7° | 0.3° |
| N3 | C21 | C20 | F6 | 168.9° | 179.8° |
| N1 | C4 | N | H9 | 180.0° | 179.4° |
| N1 | C4 | N | C3 | 178.0° | 179.7° |
| N1 | C4 | N | C16 | 1.2° | 0.5° |
| C4 | N1 | C5 | C17 | 177.5° | 179.7° |
| C4 | N1 | C5 | C6 | 0.9° | 0.3° |
| C5 | N1 | C4 | N | 1.0° | 0.6° |
| N1 | C5 | C17 | F3 | 29.6° | 53.0° |
| N1 | C5 | C17 | C18 | 91.5° | 67.0° |
| N1 | C5 | C17 | C6 | 178.4° | 179.9° |
| N1 | C5 | C17 | F2 | 146.7° | 173.0° |
| N1 | C5 | C6 | C16 | 2.4° | 0.1° |
| N1 | C5 | C6 | O | 175.9° | 180.0° |
| C5 | N1 | C4 | H9 | 179.0° | 180.0° |
| C4 | N | C3 | C2 | 107.9° | 90.3° |
| C4 | N | C3 | C16 | 179.2° | 179.8° |
| C4 | N | C16 | C6 | 0.4° | 0.2° |
| C4 | N | C16 | O1 | 176.3° | 179.7° |
| C4 | N | C3 | H6 | 12.6° | 149.8° |
| C4 | N | C3 | H7 | 131.6° | 29.8° |
| F3 | C17 | C18 | C5 | 122.9° | 120.0° |
| F3 | C17 | C18 | F2 | 113.4° | 120.0° |
| F3 | C17 | C18 | F5 | 172.9° | 179.5° |
| F3 | C17 | C5 | F2 | 117.1° | 120.0° |
| F3 | C17 | C5 | C6 | 148.8° | 126.9° |
| F3 | C17 | C18 | H8 | 64.9° | 60.4° |
| C17 | C18 | F5 | H8 | 120.2° | 120.1° |
| C18 | C17 | C5 | F2 | 121.8° | 120.0° |
| C18 | C17 | C5 | C6 | 90.1° | 113.1° |
| F5 | C18 | C17 | C5 | 50.0° | 60.5° |
| F5 | C18 | C17 | F2 | 73.7° | 59.5° |
| O2 | C21 | C20 | C19 | 169.5° | 180.0° |
| O2 | C21 | C20 | F6 | 15.8° | 0.1° |
| C21 | C20 | C19 | C2 | 2.7° | 0.0° |
| C21 | C20 | C19 | F6 | 174.5° | 180.0° |
| C21 | C20 | C19 | H4 | 177.3° | 180.0° |
| C3 | C2 | C19 | H5 | 92.6° | 115.8° |
| C2 | C3 | N | H6 | 120.5° | 119.9° |
| C2 | C3 | N | H7 | 120.5° | 120.1° |
| C2 | C3 | N | C16 | 72.8° | 89.9° |
| C3 | C2 | C19 | C20 | 171.2° | 122.0° |
| C3 | C2 | C19 | H4 | 8.8° | 58.0° |
| C2 | C3 | H6 | H7 | 118.5° | 120.0° |
| C19 | C2 | C3 | N | 98.2° | 56.8° |
| C2 | C19 | C20 | H4 | 180.0° | 180.0° |
| C2 | C19 | C20 | F6 | 171.8° | 180.0° |
| C19 | C2 | C3 | H6 | 141.3° | 63.0° |
| C19 | C2 | C3 | H7 | 22.3° | 176.9° |
| C3 | N | C16 | C6 | 179.6° | 180.0° |
| C3 | N | C16 | O1 | 2.9° | 0.1° |
| N | C3 | C2 | H5 | 169.1° | 59.0° |
| N | C3 | H6 | H7 | 118.5° | 120.0° |
| C3 | N | C4 | H9 | 2.0° | 0.2° |
| N | C16 | C6 | C5 | 2.0° | 0.1° |
| N | C16 | C6 | O1 | 176.5° | 179.9° |
| N | C16 | C6 | O | 176.2° | 180.0° |
| C16 | N | C3 | H6 | 166.7° | 30.0° |
| C16 | N | C3 | H7 | 47.6° | 150.0° |
| C16 | N | C4 | H9 | 178.8° | 179.9° |
| C17 | C5 | C6 | C16 | 175.9° | 180.0° |
| C17 | C5 | C6 | O | 5.9° | 0.1° |
| C5 | C17 | C18 | H8 | 172.1° | 59.6° |
| F2 | C17 | C5 | C6 | 31.7° | 6.9° |
| F2 | C17 | C18 | H8 | 48.5° | 179.6° |
| C5 | C6 | C16 | O | 178.2° | 179.9° |
| C5 | C6 | C16 | O1 | 174.5° | 180.0° |
| C5 | C6 | O | C7 | 126.2° | 114.1° |
| C20 | C19 | C2 | H5 | 96.2° | 122.1° |
| F6 | C20 | C19 | H4 | 8.2° | 0.0° |
| C16 | C6 | O | C7 | 55.6° | 66.0° |
| O | C6 | C16 | O1 | 7.3° | 0.1° |
| C6 | O | C7 | C8 | 63.2° | 5.8° |
| C6 | O | C7 | C13 | 119.7° | 173.9° |
| O | C7 | C8 | C13 | 177.0° | 179.7° |
| O | C7 | C8 | C9 | 175.8° | 179.8° |
| O | C7 | C13 | C14 | 6.4° | 0.0° |
| O | C7 | C13 | C11 | 175.5° | 180.0° |
| O | C7 | C8 | H14 | 4.2° | 0.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.7° |
| C8 | C7 | C13 | C14 | 176.7° | 179.8° |
| C8 | C7 | C13 | C11 | 1.5° | 0.3° |
| C7 | C8 | C9 | C15 | 179.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.5° |
| C13 | C7 | C8 | C9 | 1.1° | 0.5° |
| C7 | C13 | C14 | C11 | 178.1° | 180.0° |
| C7 | C13 | C11 | C10 | 0.8° | 0.0° |
| C7 | C13 | C11 | C12 | 179.9° | 180.0° |
| C7 | C13 | C14 | H10 | 91.0° | 90.0° |
| C7 | C13 | C14 | H11 | 149.0° | 150.0° |
| C7 | C13 | C14 | H12 | 29.0° | 29.9° |
| C13 | C7 | C8 | H14 | 178.9° | 179.7° |
| C8 | C9 | C15 | F | 58.3° | 55.0° |
| C8 | C9 | C15 | F1 | 53.6° | 65.0° |
| C8 | C9 | C15 | C10 | 179.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.7° | 0.2° |
| C8 | C9 | C10 | H13 | 179.4° | 179.7° |
| C8 | C9 | C15 | H15 | 177.9° | 175.0° |
| C14 | C13 | C11 | C10 | 177.4° | 180.0° |
| C14 | C13 | C11 | C12 | 1.9° | 0.1° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C11 | C10 | C9 | 0.3° | 0.0° |
| C13 | C11 | C10 | C12 | 179.3° | 180.0° |
| C13 | C11 | C12 | N2 | 175.6° | 138.1° |
| C11 | C13 | C14 | H10 | 90.9° | 90.0° |
| C11 | C13 | C14 | H11 | 29.1° | 30.0° |
| C11 | C13 | C14 | H12 | 149.1° | 150.0° |
| C13 | C11 | C10 | H13 | 179.8° | 179.9° |
| F | C15 | F1 | C9 | 117.4° | 120.0° |
| F | C15 | F1 | H15 | 119.9° | 120.0° |
| F | C15 | C9 | H15 | 123.8° | 120.0° |
| F | C15 | C9 | C10 | 122.6° | 124.8° |
| F1 | C15 | C9 | H15 | 124.3° | 120.0° |
| F1 | C15 | C9 | C10 | 125.4° | 115.2° |
| C15 | C9 | C10 | C11 | 179.7° | 180.0° |
| C15 | C9 | C10 | H13 | 0.3° | 0.0° |
| C15 | C9 | C8 | H14 | 1.0° | 0.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.0° | 179.9° |
| C10 | C9 | C8 | H14 | 180.0° | 179.8° |
| C10 | C9 | C15 | H15 | 1.2° | 4.8° |
| C10 | C11 | C12 | N2 | 3.7° | 41.9° |
| C12 | C11 | C10 | H13 | 0.9° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C19 | C2 | H5 | 83.8° | 57.9° |
| H5 | C2 | C3 | H6 | 48.6° | 178.9° |
| H5 | C2 | C3 | H7 | 70.4° | 61.1° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
