A1BPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| F | C12 | sing | 1.40Å | 1.32Å | |
| F1 | C12 | sing | 1.40Å | 1.32Å | |
| C12 | F2 | sing | 1.40Å | 1.33Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.54Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.6° | 119.9° |
| N | C | C1 | 116.2° | 120.0° |
| C | N | H1 | 120.0° | 119.9° |
| C | N | H2 | 120.0° | 120.1° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 110.5° | 109.5° |
| C | C1 | C13 | 115.6° | 109.7° |
| C | C1 | H | 107.7° | 109.6° |
| C1 | C2 | C3 | 112.9° | 109.7° |
| C2 | C1 | C13 | 107.5° | 109.2° |
| C1 | C2 | H4 | 108.6° | 109.2° |
| C1 | C2 | H3 | 108.6° | 109.6° |
| C2 | C1 | H | 107.6° | 109.5° |
| C2 | C3 | C4 | 112.0° | 109.4° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C4 | N1 | 110.5° | 108.8° |
| C3 | C4 | H8 | 109.2° | 109.6° |
| C3 | C4 | H7 | 109.2° | 109.7° |
| C4 | C3 | H6 | 108.9° | 109.5° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | N1 | C5 | 117.5° | 120.6° |
| C4 | N1 | C13 | 116.7° | 118.8° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C5 | O1 | 122.1° | 120.0° |
| N1 | C5 | C6 | 117.2° | 120.0° |
| C5 | N1 | C13 | 125.7° | 120.6° |
| O1 | C5 | C6 | 120.7° | 120.0° |
| C5 | C6 | C7 | 110.9° | 109.5° |
| C5 | C6 | H9 | 109.1° | 109.5° |
| C5 | C6 | H10 | 109.1° | 109.5° |
| C6 | C7 | C8 | 119.6° | 120.4° |
| C6 | C7 | C11 | 122.5° | 120.4° |
| C7 | C6 | H9 | 109.1° | 109.5° |
| C7 | C6 | H10 | 109.1° | 109.4° |
| C7 | C8 | C9 | 119.9° | 118.4° |
| C8 | C7 | C11 | 117.2° | 119.2° |
| C7 | C8 | H11 | 120.0° | 120.8° |
| C8 | C9 | C10 | 118.6° | 119.1° |
| C9 | C8 | H11 | 120.0° | 120.8° |
| C8 | C9 | H12 | 120.7° | 120.5° |
| C9 | C10 | N2 | 123.9° | 120.8° |
| C9 | C10 | H13 | 118.1° | 119.6° |
| C10 | C9 | H12 | 120.7° | 120.4° |
| C10 | N2 | C11 | 118.3° | 121.7° |
| N2 | C10 | H13 | 118.0° | 119.6° |
| N2 | C11 | C7 | 121.8° | 120.8° |
| N2 | C11 | C12 | 113.3° | 119.6° |
| C7 | C11 | C12 | 124.6° | 119.6° |
| C11 | C12 | F | 113.0° | 109.5° |
| C11 | C12 | F1 | 112.9° | 109.5° |
| C11 | C12 | F2 | 112.4° | 109.5° |
| F | C12 | F1 | 103.7° | 109.5° |
| F | C12 | F2 | 106.1° | 109.5° |
| F1 | C12 | F2 | 108.0° | 109.5° |
| N1 | C13 | C1 | 111.3° | 108.7° |
| N1 | C13 | H15 | 109.0° | 109.6° |
| N1 | C13 | H14 | 109.0° | 109.6° |
| C1 | C13 | H15 | 109.0° | 109.6° |
| C1 | C13 | H14 | 109.0° | 109.7° |
| C13 | C1 | H | 107.6° | 109.3° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.4° | 109.5° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.1° | 180.0° |
| N | C | C1 | C2 | 127.5° | 180.0° |
| N | C | C1 | C13 | 110.2° | 60.1° |
| N | C | C1 | H | 10.2° | 59.9° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 48.9° | 0.1° |
| O | C | C1 | C13 | 73.5° | 119.9° |
| O | C | C1 | H | 166.2° | 120.0° |
| O | C | N | H1 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 127.1° | 120.1° |
| C | C1 | C2 | H | 117.4° | 120.1° |
| C | C1 | C2 | C3 | 178.3° | 178.7° |
| C | C1 | C13 | N1 | 179.2° | 174.6° |
| C | C1 | C13 | H | 120.4° | 120.2° |
| C | C1 | C13 | H15 | 60.5° | 65.7° |
| C | C1 | C13 | H14 | 58.9° | 54.7° |
| C | C1 | C2 | H4 | 57.8° | 61.4° |
| C | C1 | C2 | H3 | 61.1° | 58.6° |
| C1 | C | N | H1 | 176.3° | 0.0° |
| C1 | C | N | H2 | 3.7° | 180.0° |
| C1 | C2 | C3 | H4 | 120.5° | 119.8° |
| C1 | C2 | C3 | H3 | 120.5° | 120.2° |
| C1 | C2 | C3 | C4 | 2.5° | 61.2° |
| C2 | C1 | C13 | N1 | 55.2° | 54.6° |
| C2 | C1 | C13 | H | 115.6° | 119.8° |
| C2 | C1 | C13 | H15 | 175.5° | 174.3° |
| C2 | C1 | C13 | H14 | 65.1° | 65.3° |
| C1 | C2 | C3 | H6 | 117.9° | 178.9° |
| C1 | C2 | C3 | H5 | 122.8° | 58.8° |
| C1 | C2 | H4 | H3 | 118.4° | 119.9° |
| C2 | C3 | C4 | H6 | 120.4° | 120.0° |
| C2 | C3 | C4 | H5 | 120.4° | 120.0° |
| C2 | C3 | C4 | N1 | 50.3° | 54.6° |
| C3 | C2 | C1 | C13 | 54.6° | 61.1° |
| C2 | C3 | C4 | H8 | 69.9° | 65.1° |
| C2 | C3 | C4 | H7 | 170.5° | 174.5° |
| C2 | C3 | H6 | H5 | 118.8° | 120.1° |
| C3 | C2 | H4 | H3 | 118.4° | 120.0° |
| C3 | C2 | C1 | H | 60.9° | 58.6° |
| C3 | C4 | N1 | H8 | 120.1° | 119.8° |
| C3 | C4 | N1 | H7 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 128.0° | 126.4° |
| C3 | C4 | N1 | C13 | 51.3° | 53.8° |
| C3 | C4 | H8 | H7 | 119.5° | 120.5° |
| C4 | C3 | H6 | H5 | 118.8° | 120.0° |
| C4 | C3 | C2 | H4 | 123.0° | 58.6° |
| C4 | C3 | C2 | H3 | 118.1° | 178.6° |
| C4 | N1 | C5 | C13 | 179.2° | 179.8° |
| C4 | N1 | C5 | O1 | 22.5° | 180.0° |
| C4 | N1 | C5 | C6 | 156.1° | 0.1° |
| C4 | N1 | C13 | C1 | 3.0° | 53.9° |
| N1 | C4 | H8 | H7 | 119.6° | 120.2° |
| C4 | N1 | C13 | H15 | 123.3° | 173.6° |
| C4 | N1 | C13 | H14 | 117.3° | 66.0° |
| N1 | C4 | C3 | H6 | 170.7° | 174.6° |
| N1 | C4 | C3 | H5 | 70.1° | 65.4° |
| N1 | C5 | O1 | C6 | 178.6° | 180.0° |
| N1 | C5 | C6 | C7 | 156.6° | 179.9° |
| C5 | N1 | C13 | C1 | 177.8° | 126.3° |
| C5 | N1 | C4 | H8 | 111.9° | 113.9° |
| C5 | N1 | C4 | H7 | 7.8° | 6.4° |
| N1 | C5 | C6 | H9 | 83.2° | 60.0° |
| N1 | C5 | C6 | H10 | 36.4° | 60.0° |
| C5 | N1 | C13 | H15 | 57.5° | 6.6° |
| C5 | N1 | C13 | H14 | 61.9° | 113.7° |
| O1 | C5 | C6 | C7 | 22.1° | 0.0° |
| O1 | C5 | N1 | C13 | 156.8° | 0.3° |
| O1 | C5 | C6 | H9 | 98.2° | 120.0° |
| O1 | C5 | C6 | H10 | 142.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.2° | 120.0° |
| C5 | C6 | C7 | H10 | 120.2° | 120.0° |
| C5 | C6 | C7 | C8 | 92.8° | 95.0° |
| C5 | C6 | C7 | C11 | 96.9° | 84.7° |
| C6 | C5 | N1 | C13 | 24.6° | 179.7° |
| C5 | C6 | H9 | H10 | 119.4° | 120.0° |
| C6 | C7 | C8 | C11 | 170.8° | 179.7° |
| C6 | C7 | C8 | C9 | 166.2° | 180.0° |
| C6 | C7 | C11 | N2 | 164.4° | 180.0° |
| C6 | C7 | C11 | C12 | 22.1° | 0.1° |
| C7 | C6 | H9 | H10 | 119.3° | 119.9° |
| C6 | C7 | C8 | H11 | 13.7° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C11 | N2 | 6.2° | 0.3° |
| C8 | C7 | C11 | C12 | 167.4° | 179.8° |
| C8 | C7 | C6 | H9 | 27.4° | 145.0° |
| C8 | C7 | C6 | H10 | 147.0° | 25.0° |
| C7 | C8 | C9 | H12 | 179.6° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 2.8° | 0.3° |
| C9 | C8 | C7 | C11 | 4.6° | 0.2° |
| C8 | C9 | C10 | H13 | 177.2° | 179.9° |
| C9 | C10 | N2 | H13 | 180.0° | 179.7° |
| C9 | C10 | N2 | C11 | 1.3° | 0.2° |
| C10 | C9 | C8 | H11 | 179.6° | 180.0° |
| C10 | N2 | C11 | C7 | 3.2° | 0.0° |
| C10 | N2 | C11 | C12 | 171.0° | 180.0° |
| N2 | C10 | C9 | H12 | 177.2° | 179.8° |
| N2 | C11 | C7 | C12 | 173.6° | 179.9° |
| N2 | C11 | C12 | F | 29.9° | 150.0° |
| N2 | C11 | C12 | F1 | 147.3° | 30.1° |
| N2 | C11 | C12 | F2 | 90.3° | 89.9° |
| C11 | N2 | C10 | H13 | 178.7° | 179.9° |
| C7 | C11 | C12 | F | 156.1° | 30.0° |
| C7 | C11 | C12 | F1 | 38.7° | 150.0° |
| C7 | C11 | C12 | F2 | 83.8° | 90.0° |
| C11 | C7 | C6 | H9 | 142.9° | 35.3° |
| C11 | C7 | C6 | H10 | 23.3° | 155.3° |
| C11 | C7 | C8 | H11 | 175.4° | 179.7° |
| C11 | C12 | F | F1 | 122.7° | 120.0° |
| C11 | C12 | F | F2 | 123.7° | 120.0° |
| C11 | C12 | F1 | F2 | 124.9° | 120.0° |
| F | C12 | F1 | F2 | 112.3° | 120.0° |
| N1 | C13 | C1 | H15 | 120.3° | 119.7° |
| N1 | C13 | C1 | H14 | 120.3° | 119.8° |
| C13 | N1 | C4 | H8 | 68.8° | 65.9° |
| C13 | N1 | C4 | H7 | 171.5° | 173.8° |
| N1 | C13 | H15 | H14 | 119.1° | 120.3° |
| N1 | C13 | C1 | H | 60.4° | 65.3° |
| C1 | C13 | H15 | H14 | 119.2° | 120.5° |
| C13 | C1 | C2 | H4 | 175.1° | 58.8° |
| C13 | C1 | C2 | H3 | 65.9° | 178.7° |
| H8 | C4 | C3 | H6 | 50.5° | 54.9° |
| H8 | C4 | C3 | H5 | 169.8° | 174.9° |
| H7 | C4 | C3 | H6 | 69.1° | 65.5° |
| H7 | C4 | C3 | H5 | 50.1° | 54.5° |
| H11 | C8 | C9 | H12 | 0.4° | 0.0° |
| H13 | C10 | C9 | H12 | 2.8° | 0.1° |
| H15 | C13 | C1 | H | 59.9° | 54.5° |
| H14 | C13 | C1 | H | 179.4° | 174.9° |
| H6 | C3 | C2 | H4 | 2.6° | 61.4° |
| H6 | C3 | C2 | H3 | 121.5° | 58.6° |
| H5 | C3 | C2 | H4 | 116.6° | 178.6° |
| H5 | C3 | C2 | H3 | 2.3° | 61.4° |
| H4 | C2 | C1 | H | 59.6° | 178.5° |
| H3 | C2 | C1 | H | 178.5° | 61.6° |
