J5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.53Å | |
| O | C1 | doub | 1.21Å | 1.31Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| N | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | trip | 1.17Å | 1.17Å | |
| C4 | C5 | sing | 1.43Å | 1.31Å | |
| C10 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| F | C11 | sing | 1.40Å | 1.31Å | |
| F2 | C11 | sing | 1.40Å | 1.31Å | |
| C11 | C9 | sing | 1.51Å | 1.53Å | |
| C11 | F1 | sing | 1.40Å | 1.31Å | |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 117.2° | 120.0° |
| C | C1 | N | 123.8° | 120.0° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| O | C1 | N | 119.0° | 120.0° |
| C1 | N | C2 | 125.8° | 120.0° |
| C1 | N | H10 | 117.1° | 120.0° |
| N | C2 | C3 | 112.8° | 109.5° |
| N | C2 | H4 | 108.6° | 109.5° |
| N | C2 | H5 | 108.6° | 109.5° |
| C2 | N | H10 | 117.0° | 119.9° |
| C2 | C3 | C4 | 178.0° | 180.0° |
| C3 | C2 | H4 | 108.6° | 109.4° |
| C3 | C2 | H5 | 108.6° | 109.5° |
| C3 | C4 | C5 | 175.9° | 180.0° |
| C4 | C5 | C10 | 119.3° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.2° |
| C5 | C10 | C9 | 121.1° | 119.8° |
| C10 | C5 | C6 | 120.5° | 119.7° |
| C5 | C10 | H7 | 119.4° | 120.1° |
| C10 | C9 | C11 | 120.4° | 119.9° |
| C10 | C9 | C8 | 117.3° | 120.1° |
| C9 | C10 | H7 | 119.5° | 120.1° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| F | C11 | F2 | 119.3° | 109.5° |
| F | C11 | C9 | 97.6° | 109.5° |
| F | C11 | F1 | 117.2° | 109.5° |
| F2 | C11 | C9 | 96.6° | 109.5° |
| F2 | C11 | F1 | 116.1° | 109.5° |
| C9 | C11 | F1 | 103.2° | 109.4° |
| C11 | C9 | C8 | 122.2° | 120.0° |
| C9 | C8 | C7 | 122.1° | 120.3° |
| C9 | C8 | H9 | 119.0° | 119.8° |
| C6 | C7 | C8 | 119.4° | 120.2° |
| C7 | C6 | H6 | 120.2° | 120.1° |
| C6 | C7 | H8 | 120.3° | 120.0° |
| C8 | C7 | H8 | 120.3° | 119.9° |
| C7 | C8 | H9 | 119.0° | 119.9° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 178.6° | 180.0° |
| C | C1 | N | C2 | 178.7° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C | C1 | N | H10 | 1.3° | 0.0° |
| O | C1 | N | C2 | 0.1° | 0.0° |
| O | C1 | C | H1 | 0.0° | 90.0° |
| O | C1 | C | H2 | 120.0° | 150.0° |
| O | C1 | C | H3 | 120.0° | 30.0° |
| O | C1 | N | H10 | 179.8° | 180.0° |
| C1 | N | C2 | H10 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 118.3° | 180.0° |
| N | C1 | C | H1 | 178.6° | 90.0° |
| N | C1 | C | H2 | 61.4° | 30.0° |
| N | C1 | C | H3 | 58.6° | 150.0° |
| C1 | N | C2 | H4 | 2.2° | 60.0° |
| C1 | N | C2 | H5 | 121.3° | 60.0° |
| N | C2 | C3 | H4 | 120.5° | 120.0° |
| N | C2 | C3 | H5 | 120.5° | 120.0° |
| N | C2 | C3 | C4 | 42.9° | 139.3° |
| N | C2 | H4 | H5 | 118.5° | 120.0° |
| C2 | C3 | C4 | C5 | 19.8° | 157.9° |
| C3 | C2 | H4 | H5 | 118.5° | 120.0° |
| C3 | C2 | N | H10 | 61.7° | 0.0° |
| C3 | C4 | C5 | C10 | 78.8° | 138.9° |
| C3 | C4 | C5 | C6 | 98.6° | 41.4° |
| C4 | C3 | C2 | H4 | 77.6° | 19.3° |
| C4 | C3 | C2 | H5 | 163.4° | 100.7° |
| C4 | C5 | C10 | C6 | 177.4° | 179.7° |
| C4 | C5 | C10 | C9 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C6 | H6 | 1.3° | 0.1° |
| C4 | C5 | C10 | H7 | 0.4° | 0.1° |
| C5 | C10 | C9 | H7 | 180.0° | 179.9° |
| C5 | C10 | C9 | C11 | 179.6° | 179.7° |
| C5 | C10 | C9 | C8 | 2.2° | 0.1° |
| C10 | C5 | C6 | C7 | 1.3° | 0.3° |
| C10 | C5 | C6 | H6 | 178.7° | 179.8° |
| C9 | C10 | C5 | C6 | 2.2° | 0.2° |
| C10 | C9 | C11 | F | 15.6° | 60.3° |
| C10 | C9 | C11 | F2 | 105.2° | 59.7° |
| C10 | C9 | C11 | C8 | 177.3° | 179.7° |
| C10 | C9 | C11 | F1 | 136.0° | 179.7° |
| C10 | C9 | C8 | C7 | 1.4° | 0.4° |
| C10 | C9 | C8 | H9 | 178.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | H7 | 177.8° | 179.6° |
| C5 | C6 | C7 | H8 | 179.6° | 180.0° |
| F | C11 | F2 | C9 | 102.6° | 120.0° |
| F | C11 | F2 | F1 | 149.2° | 120.0° |
| F | C11 | C9 | F1 | 120.4° | 120.0° |
| F | C11 | C9 | C8 | 167.1° | 120.0° |
| F2 | C11 | C9 | F1 | 118.8° | 120.0° |
| F2 | C11 | C9 | C8 | 72.0° | 120.0° |
| C11 | C9 | C8 | C7 | 178.7° | 180.0° |
| C11 | C9 | C10 | H7 | 0.4° | 0.4° |
| C11 | C9 | C8 | H9 | 1.2° | 0.3° |
| F1 | C11 | C9 | C8 | 46.7° | 0.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.3° |
| C9 | C8 | C7 | H9 | 180.0° | 179.6° |
| C8 | C9 | C10 | H7 | 177.8° | 180.0° |
| C9 | C8 | C7 | H8 | 179.5° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H9 | 179.5° | 180.0° |
| C8 | C7 | C6 | H6 | 179.6° | 179.9° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | N | H10 | 177.8° | 120.0° |
| H5 | C2 | N | H10 | 58.7° | 120.0° |
| H6 | C6 | C7 | H8 | 0.4° | 0.1° |
| H8 | C7 | C8 | H9 | 0.5° | 0.1° |
