04R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | F1 | sing | 1.40Å | 1.35Å | |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| F3 | C2 | sing | 1.40Å | 1.35Å | |
| C2 | F4 | sing | 1.40Å | 1.36Å | |
| C9 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.35Å | Aromatic |
| N | N6 | sing | 1.40Å | 1.35Å | Aromatic |
| CA | N | sing | 1.46Å | 1.45Å | |
| C8 | N | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | H14 | sing | 1.09Å | 1.10Å | |
| CA | H14A | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 15.79Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C5 | 112.5° | 109.5° |
| F1 | C2 | F3 | 105.2° | 109.4° |
| F1 | C2 | F4 | 106.2° | 109.5° |
| C5 | C2 | F3 | 111.3° | 109.4° |
| C5 | C2 | F4 | 115.6° | 109.5° |
| C2 | C5 | C9 | 128.9° | 126.0° |
| C2 | C5 | N6 | 121.0° | 125.9° |
| F3 | C2 | F4 | 105.4° | 109.5° |
| C9 | C5 | N6 | 110.1° | 108.1° |
| C5 | C9 | C8 | 105.7° | 108.0° |
| C5 | C9 | C10 | 132.5° | 127.9° |
| C5 | N6 | N | 104.7° | 108.3° |
| N6 | N | CA | 114.6° | 126.1° |
| N6 | N | C8 | 113.5° | 107.8° |
| CA | N | C8 | 131.9° | 126.1° |
| N | CA | C | 109.5° | 109.5° |
| N | CA | H14 | 109.5° | 109.4° |
| N | CA | H14A | 109.4° | 109.5° |
| N | C8 | C13 | 127.9° | 128.0° |
| N | C8 | C9 | 106.0° | 107.9° |
| C13 | C8 | C9 | 126.2° | 124.1° |
| C8 | C13 | C12 | 112.4° | 108.4° |
| C8 | C13 | H13 | 108.7° | 109.4° |
| C8 | C13 | H13A | 108.7° | 109.9° |
| C8 | C9 | C10 | 121.8° | 124.1° |
| C9 | C10 | C11 | 114.0° | 108.4° |
| C9 | C10 | H10 | 108.3° | 109.7° |
| C9 | C10 | H10A | 108.3° | 109.7° |
| C11 | C10 | H10 | 108.3° | 109.7° |
| C11 | C10 | H10A | 108.3° | 109.6° |
| C10 | C11 | C12 | 113.8° | 109.5° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C11 | H11A | 108.4° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.7° |
| C12 | C11 | H11 | 108.4° | 109.4° |
| C12 | C11 | H11A | 108.4° | 109.4° |
| C11 | C12 | C13 | 113.5° | 109.6° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C11 | C12 | H12A | 108.4° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.2° |
| C13 | C12 | H12A | 108.5° | 109.5° |
| C12 | C13 | H13 | 108.7° | 109.7° |
| C12 | C13 | H13A | 108.7° | 109.7° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.7° |
| C | CA | H14 | 109.5° | 109.5° |
| C | CA | H14A | 109.5° | 109.5° |
| CA | C | O | 120.0° | 120.0° |
| CA | C | OXT | 72.9° | 120.0° |
| H14 | CA | H14A | 109.5° | 109.5° |
| O | C | OXT | 109.4° | 120.0° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C5 | F3 | 117.7° | 120.0° |
| F1 | C2 | C5 | F4 | 122.1° | 120.0° |
| F1 | C2 | F3 | F4 | 112.0° | 120.0° |
| F1 | C2 | C5 | C9 | 125.0° | 175.3° |
| F1 | C2 | C5 | N6 | 55.0° | 5.0° |
| C5 | C2 | F3 | F4 | 126.0° | 120.0° |
| C2 | C5 | C9 | N6 | 180.0° | 179.8° |
| C2 | C5 | N6 | N | 179.4° | 180.0° |
| C2 | C5 | C9 | C8 | 179.9° | 179.9° |
| C2 | C5 | C9 | C10 | 0.0° | 0.4° |
| F3 | C2 | C5 | C9 | 117.3° | 64.7° |
| F3 | C2 | C5 | N6 | 62.7° | 115.0° |
| F4 | C2 | C5 | C9 | 2.9° | 55.2° |
| F4 | C2 | C5 | N6 | 177.2° | 125.0° |
| C9 | C5 | N6 | N | 0.6° | 0.3° |
| C5 | C9 | C8 | N | 0.4° | 0.3° |
| C5 | C9 | C8 | C13 | 179.5° | 180.0° |
| C5 | C9 | C8 | C10 | 179.9° | 179.5° |
| C5 | C9 | C10 | C11 | 168.1° | 162.8° |
| C5 | C9 | C10 | H10 | 71.3° | 77.5° |
| C5 | C9 | C10 | H10A | 47.4° | 43.1° |
| C5 | N6 | N | CA | 179.4° | 179.9° |
| C5 | N6 | N | C8 | 0.9° | 0.1° |
| N6 | C5 | C9 | C8 | 0.1° | 0.4° |
| N6 | C5 | C9 | C10 | 180.0° | 179.8° |
| N6 | N | CA | C8 | 178.1° | 180.0° |
| N6 | N | C8 | C13 | 179.9° | 179.8° |
| N6 | N | C8 | C9 | 0.9° | 0.2° |
| N6 | N | CA | C | 94.3° | 90.0° |
| N6 | N | CA | H14 | 25.7° | 150.0° |
| N6 | N | CA | H14A | 145.7° | 30.0° |
| CA | N | C8 | C13 | 2.0° | 0.2° |
| CA | N | C8 | C9 | 179.0° | 179.8° |
| N | CA | C | H14 | 120.0° | 120.0° |
| N | CA | C | H14A | 120.0° | 120.0° |
| N | CA | H14 | H14A | 120.0° | 120.0° |
| N | CA | C | O | 32.2° | 0.0° |
| N | CA | C | OXT | 135.1° | 180.0° |
| N | C8 | C13 | C9 | 178.8° | 179.6° |
| N | C8 | C9 | C10 | 179.5° | 179.8° |
| N | C8 | C13 | C12 | 166.3° | 163.5° |
| N | C8 | C13 | H13 | 73.3° | 76.9° |
| N | C8 | C13 | H13A | 45.9° | 43.7° |
| C8 | N | CA | C | 83.8° | 90.0° |
| C8 | N | CA | H14 | 156.2° | 30.0° |
| C8 | N | CA | H14A | 36.2° | 150.0° |
| C13 | C8 | C9 | C10 | 0.4° | 0.5° |
| C8 | C13 | C12 | C11 | 37.2° | 49.6° |
| C8 | C13 | C12 | H13 | 120.4° | 119.4° |
| C8 | C13 | C12 | H13A | 120.4° | 120.0° |
| C8 | C13 | C12 | H12 | 83.4° | 70.4° |
| C8 | C13 | C12 | H12A | 157.8° | 169.7° |
| C8 | C13 | H13 | H13A | 118.7° | 120.7° |
| C8 | C9 | C10 | C11 | 12.0° | 16.5° |
| C8 | C9 | C10 | H10 | 108.6° | 103.2° |
| C8 | C9 | C10 | H10A | 132.7° | 136.3° |
| C9 | C8 | C13 | C12 | 12.5° | 16.1° |
| C9 | C8 | C13 | H13 | 107.9° | 103.5° |
| C9 | C8 | C13 | H13A | 132.9° | 136.0° |
| C9 | C10 | C11 | H10 | 120.6° | 119.7° |
| C9 | C10 | C11 | H10A | 120.7° | 119.7° |
| C9 | C10 | H10 | H10A | 117.9° | 120.6° |
| C9 | C10 | C11 | C12 | 37.2° | 50.0° |
| C9 | C10 | C11 | H11 | 157.8° | 169.9° |
| C9 | C10 | C11 | H11A | 83.5° | 70.0° |
| C11 | C10 | H10 | H10A | 118.0° | 120.5° |
| C10 | C11 | C12 | H11 | 120.6° | 120.0° |
| C10 | C11 | C12 | H11A | 120.6° | 120.1° |
| C10 | C11 | H11 | H11A | 118.0° | 120.1° |
| C10 | C11 | C12 | C13 | 50.8° | 70.2° |
| C10 | C11 | C12 | H12 | 69.8° | 49.6° |
| C10 | C11 | C12 | H12A | 171.3° | 169.7° |
| H10 | C10 | C11 | C12 | 83.5° | 69.7° |
| H10 | C10 | C11 | H11 | 37.2° | 50.2° |
| H10 | C10 | C11 | H11A | 155.9° | 170.2° |
| H10A | C10 | C11 | C12 | 157.9° | 169.7° |
| H10A | C10 | C11 | H11 | 81.5° | 70.3° |
| H10A | C10 | C11 | H11A | 37.2° | 49.7° |
| C12 | C11 | H11 | H11A | 118.0° | 119.9° |
| C11 | C12 | C13 | H12 | 120.6° | 120.0° |
| C11 | C12 | C13 | H12A | 120.6° | 120.1° |
| C11 | C12 | H12 | H12A | 118.2° | 120.1° |
| C11 | C12 | C13 | H13 | 83.2° | 69.8° |
| C11 | C12 | C13 | H13A | 157.6° | 169.6° |
| H11 | C11 | C12 | C13 | 171.4° | 169.9° |
| H11 | C11 | C12 | H12 | 50.8° | 70.3° |
| H11 | C11 | C12 | H12A | 68.0° | 49.7° |
| H11A | C11 | C12 | C13 | 69.9° | 49.9° |
| H11A | C11 | C12 | H12 | 169.5° | 169.7° |
| H11A | C11 | C12 | H12A | 50.7° | 70.2° |
| C13 | C12 | H12 | H12A | 118.2° | 119.9° |
| C12 | C13 | H13 | H13A | 118.7° | 120.5° |
| H12 | C12 | C13 | H13 | 156.2° | 170.2° |
| H12 | C12 | C13 | H13A | 37.0° | 49.7° |
| H12A | C12 | C13 | H13 | 37.4° | 50.3° |
| H12A | C12 | C13 | H13A | 81.8° | 70.2° |
| C | CA | H14 | H14A | 120.0° | 120.0° |
| CA | C | O | OXT | 81.0° | 180.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| H14 | CA | C | O | 152.2° | 120.0° |
| H14 | CA | C | OXT | 104.9° | 60.0° |
| H14A | CA | C | O | 87.8° | 120.0° |
| H14A | CA | C | OXT | 15.1° | 60.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
