A1BPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.54Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| F | C13 | sing | 1.40Å | 1.34Å | |
| F1 | C13 | sing | 1.40Å | 1.33Å | |
| C13 | F2 | sing | 1.40Å | 1.34Å | |
| C14 | C12 | sing | 1.54Å | 1.53Å | |
| N | C14 | sing | 1.48Å | 1.46Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.3° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | C1 | C2 | 124.3° | 120.1° |
| O | C1 | C6 | 115.1° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C1 | C2 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| C3 | C2 | H5 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | H8 | 119.5° | 120.0° |
| C1 | C6 | C7 | 121.3° | 120.0° |
| C6 | C7 | C8 | 113.0° | 109.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.4° |
| C7 | C8 | O1 | 122.4° | 120.0° |
| C7 | C8 | N | 115.6° | 120.0° |
| C8 | C7 | H9 | 108.6° | 109.5° |
| C8 | C7 | H10 | 108.6° | 109.5° |
| O1 | C8 | N | 122.1° | 120.0° |
| C8 | N | C9 | 120.8° | 127.9° |
| C8 | N | C14 | 126.6° | 127.8° |
| N | C9 | C10 | 103.5° | 104.6° |
| C9 | N | C14 | 112.6° | 104.3° |
| N | C9 | H12 | 111.0° | 110.4° |
| N | C9 | H11 | 111.0° | 110.5° |
| C9 | C10 | C11 | 111.5° | 110.4° |
| C9 | C10 | C12 | 102.9° | 105.0° |
| C9 | C10 | H | 108.7° | 110.3° |
| C10 | C9 | H12 | 110.9° | 110.4° |
| C10 | C9 | H11 | 110.9° | 110.4° |
| C10 | C11 | N1 | 116.7° | 120.0° |
| C10 | C11 | O2 | 120.4° | 119.9° |
| C11 | C10 | C12 | 116.0° | 110.3° |
| C11 | C10 | H | 108.9° | 110.3° |
| N1 | C11 | O2 | 122.9° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 112.5° | 110.3° |
| C10 | C12 | C14 | 104.0° | 105.0° |
| C12 | C10 | H | 108.5° | 110.4° |
| C10 | C12 | H1 | 110.0° | 110.4° |
| C12 | C13 | F | 112.4° | 109.5° |
| C12 | C13 | F1 | 112.0° | 109.5° |
| C12 | C13 | F2 | 112.3° | 109.5° |
| C13 | C12 | C14 | 109.4° | 110.3° |
| C13 | C12 | H1 | 110.6° | 110.3° |
| F | C13 | F1 | 106.8° | 109.4° |
| F | C13 | F2 | 106.6° | 109.5° |
| F1 | C13 | F2 | 106.3° | 109.5° |
| C12 | C14 | N | 104.2° | 104.6° |
| C14 | C12 | H1 | 110.2° | 110.4° |
| C12 | C14 | H16 | 110.8° | 110.4° |
| C12 | C14 | H15 | 110.8° | 110.4° |
| N | C14 | H16 | 110.8° | 110.4° |
| N | C14 | H15 | 110.8° | 110.5° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 110.4° |
| H16 | C14 | H15 | 109.5° | 110.4° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.4° | 109.5° |
| H2 | C | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 22.0° | 0.0° |
| C | O | C1 | C6 | 158.2° | 179.8° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.8° | 179.7° |
| O | C1 | C2 | C3 | 179.9° | 180.0° |
| O | C1 | C6 | C5 | 179.5° | 179.7° |
| O | C1 | C6 | C7 | 0.6° | 0.3° |
| C1 | O | C | H3 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 179.9° |
| O | C1 | C2 | H5 | 0.0° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C1 | C2 | C3 | H6 | 179.7° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | H7 | 179.5° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C4 | C3 | C2 | H5 | 179.6° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C5 | C4 | C3 | H6 | 179.5° | 180.0° |
| C5 | C6 | C1 | C7 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 116.2° | 95.0° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H9 | 4.3° | 25.0° |
| C5 | C6 | C7 | H10 | 123.3° | 145.0° |
| C1 | C6 | C7 | C8 | 64.9° | 85.0° |
| C1 | C6 | C5 | H8 | 179.5° | 180.0° |
| C1 | C6 | C7 | H9 | 174.6° | 155.0° |
| C1 | C6 | C7 | H10 | 55.7° | 35.0° |
| C6 | C1 | C2 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | H10 | 120.5° | 119.9° |
| C6 | C7 | C8 | O1 | 27.5° | 0.0° |
| C6 | C7 | C8 | N | 153.2° | 180.0° |
| C7 | C6 | C5 | H8 | 0.6° | 0.0° |
| C6 | C7 | H9 | H10 | 118.4° | 120.0° |
| C7 | C8 | O1 | N | 179.3° | 180.0° |
| C7 | C8 | N | C9 | 168.6° | 0.0° |
| C7 | C8 | N | C14 | 13.2° | 180.0° |
| C8 | C7 | H9 | H10 | 118.4° | 120.0° |
| O1 | C8 | N | C9 | 10.7° | 180.0° |
| O1 | C8 | N | C14 | 167.4° | 0.1° |
| O1 | C8 | C7 | H9 | 93.1° | 120.0° |
| O1 | C8 | C7 | H10 | 148.0° | 119.9° |
| C8 | N | C9 | C14 | 178.4° | 180.0° |
| C8 | N | C9 | C10 | 163.4° | 140.4° |
| C8 | N | C14 | C12 | 174.2° | 140.4° |
| N | C8 | C7 | H9 | 86.3° | 60.0° |
| N | C8 | C7 | H10 | 32.7° | 60.0° |
| C8 | N | C9 | H12 | 77.5° | 100.8° |
| C8 | N | C9 | H11 | 44.4° | 21.6° |
| C8 | N | C14 | H16 | 55.0° | 21.6° |
| C8 | N | C14 | H15 | 66.6° | 100.8° |
| N | C9 | C10 | H12 | 119.1° | 118.7° |
| N | C9 | C10 | H11 | 119.0° | 118.9° |
| N | C9 | C10 | C11 | 157.5° | 95.1° |
| N | C9 | C10 | C12 | 32.4° | 23.8° |
| C9 | N | C14 | C12 | 4.1° | 39.6° |
| N | C9 | C10 | H | 82.5° | 142.7° |
| N | C9 | H12 | H11 | 122.8° | 122.4° |
| C9 | N | C14 | H16 | 123.2° | 158.4° |
| C9 | N | C14 | H15 | 115.1° | 79.3° |
| C9 | C10 | C11 | C12 | 117.4° | 115.6° |
| C9 | C10 | C11 | H | 119.9° | 122.2° |
| C9 | C10 | C11 | N1 | 69.7° | 64.4° |
| C9 | C10 | C11 | O2 | 109.8° | 115.6° |
| C9 | C10 | C12 | H | 115.0° | 118.9° |
| C9 | C10 | C12 | C13 | 153.6° | 118.9° |
| C9 | C10 | C12 | C14 | 35.3° | 0.0° |
| C10 | C9 | N | C14 | 18.2° | 39.6° |
| C9 | C10 | C12 | H1 | 82.7° | 118.9° |
| C10 | C9 | H12 | H11 | 122.7° | 122.4° |
| C10 | C11 | N1 | O2 | 179.5° | 180.0° |
| C11 | C10 | C12 | H | 122.9° | 122.2° |
| C11 | C10 | C12 | C13 | 84.3° | 122.2° |
| C11 | C10 | C12 | C14 | 157.4° | 119.0° |
| C10 | C11 | N1 | H14 | 179.5° | 0.0° |
| C10 | C11 | N1 | H13 | 0.5° | 179.7° |
| C11 | C10 | C12 | H1 | 39.4° | 0.0° |
| C11 | C10 | C9 | H12 | 38.4° | 146.2° |
| C11 | C10 | C9 | H11 | 83.5° | 23.9° |
| N1 | C11 | C10 | C12 | 47.7° | 180.0° |
| C11 | N1 | H14 | H13 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 170.4° | 57.8° |
| O2 | C11 | C10 | C12 | 132.8° | 0.0° |
| O2 | C11 | N1 | H14 | 0.0° | 180.0° |
| O2 | C11 | N1 | H13 | 180.0° | 0.3° |
| O2 | C11 | C10 | H | 10.1° | 122.2° |
| C10 | C12 | C13 | C14 | 115.1° | 115.5° |
| C10 | C12 | C13 | H1 | 123.4° | 122.2° |
| C10 | C12 | C13 | F | 62.7° | 60.0° |
| C10 | C12 | C13 | F1 | 177.1° | 180.0° |
| C10 | C12 | C13 | F2 | 57.5° | 60.0° |
| C10 | C12 | C14 | H1 | 117.8° | 119.0° |
| C10 | C12 | C14 | N | 24.4° | 23.9° |
| C12 | C10 | C9 | H12 | 86.7° | 94.9° |
| C12 | C10 | C9 | H11 | 151.4° | 142.8° |
| C10 | C12 | C14 | H16 | 143.6° | 142.7° |
| C10 | C12 | C14 | H15 | 94.7° | 95.0° |
| C12 | C13 | F | F1 | 123.2° | 120.0° |
| C12 | C13 | F | F2 | 123.5° | 120.0° |
| C12 | C13 | F1 | F2 | 123.1° | 120.0° |
| C13 | C12 | C14 | H1 | 121.8° | 122.2° |
| C13 | C12 | C14 | N | 144.8° | 142.7° |
| C13 | C12 | C10 | H | 38.6° | 0.0° |
| C13 | C12 | C14 | H16 | 96.0° | 98.5° |
| C13 | C12 | C14 | H15 | 25.7° | 23.8° |
| F | C13 | F1 | F2 | 113.5° | 120.0° |
| F | C13 | C12 | C14 | 177.8° | 175.6° |
| F | C13 | C12 | H1 | 60.7° | 62.2° |
| F1 | C13 | C12 | C14 | 62.0° | 64.5° |
| F1 | C13 | C12 | H1 | 59.6° | 57.8° |
| F2 | C13 | C12 | C14 | 57.6° | 55.5° |
| F2 | C13 | C12 | H1 | 179.1° | 177.8° |
| C12 | C14 | N | H16 | 119.1° | 118.8° |
| C12 | C14 | N | H15 | 119.2° | 118.8° |
| C14 | C12 | C10 | H | 79.8° | 118.9° |
| C12 | C14 | H16 | H15 | 122.4° | 122.3° |
| N | C14 | C12 | H1 | 93.4° | 95.1° |
| C14 | N | C9 | H12 | 100.8° | 79.2° |
| C14 | N | C9 | H11 | 137.2° | 158.4° |
| N | C14 | H16 | H15 | 122.4° | 122.5° |
| H7 | C4 | C5 | H8 | 0.1° | 0.0° |
| H7 | C4 | C3 | H6 | 0.5° | 0.2° |
| H | C10 | C12 | H1 | 162.3° | 122.2° |
| H | C10 | C9 | H12 | 158.5° | 24.0° |
| H | C10 | C9 | H11 | 36.5° | 98.3° |
| H1 | C12 | C14 | H16 | 25.7° | 23.7° |
| H1 | C12 | C14 | H15 | 147.4° | 146.0° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.4° | 0.2° |
