A1BRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| 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 | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| F | C12 | sing | 1.40Å | 1.32Å | |
| F1 | C12 | sing | 1.40Å | 1.35Å | |
| C12 | F2 | sing | 1.40Å | 1.34Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | 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 | 122.5° | 120.0° |
| N | C | C1 | 116.3° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 119.9° |
| C | C1 | C2 | 111.9° | 109.5° |
| C | C1 | C13 | 110.8° | 109.7° |
| C | C1 | H | 108.4° | 109.5° |
| C1 | C2 | C3 | 112.7° | 109.7° |
| C2 | C1 | C13 | 109.3° | 109.3° |
| C1 | C2 | H4 | 108.7° | 109.2° |
| C1 | C2 | H3 | 108.7° | 109.6° |
| C2 | C1 | H | 108.0° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.3° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.4° |
| C3 | C2 | H3 | 108.7° | 109.4° |
| C3 | C4 | N1 | 110.4° | 108.8° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | N1 | C5 | 125.8° | 120.6° |
| C4 | N1 | C13 | 113.2° | 118.7° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 121.7° | 120.0° |
| N1 | C5 | C6 | 117.2° | 120.0° |
| C5 | N1 | C13 | 121.0° | 120.6° |
| O1 | C5 | C6 | 121.2° | 120.0° |
| C5 | C6 | C7 | 112.1° | 109.4° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| C6 | C7 | C8 | 121.2° | 120.5° |
| C6 | C7 | C11 | 121.0° | 120.4° |
| C7 | C6 | H10 | 108.8° | 109.5° |
| C7 | C6 | H9 | 108.8° | 109.5° |
| C7 | C8 | N2 | 124.6° | 120.8° |
| C8 | C7 | C11 | 117.8° | 119.1° |
| C7 | C8 | H11 | 117.7° | 119.6° |
| C8 | N2 | C9 | 116.7° | 121.7° |
| N2 | C8 | H11 | 117.7° | 119.6° |
| N2 | C9 | C10 | 123.9° | 120.8° |
| N2 | C9 | H12 | 118.1° | 119.6° |
| C9 | C10 | C11 | 118.6° | 119.1° |
| C9 | C10 | H13 | 120.7° | 120.4° |
| C10 | C9 | H12 | 118.1° | 119.6° |
| C10 | C11 | C7 | 118.4° | 118.4° |
| C10 | C11 | C12 | 118.6° | 120.8° |
| C11 | C10 | H13 | 120.7° | 120.4° |
| C7 | C11 | C12 | 123.0° | 120.8° |
| C11 | C12 | F | 112.3° | 109.5° |
| C11 | C12 | F1 | 113.7° | 109.5° |
| C11 | C12 | F2 | 112.9° | 109.5° |
| F | C12 | F1 | 105.6° | 109.4° |
| F | C12 | F2 | 105.8° | 109.5° |
| F1 | C12 | F2 | 105.9° | 109.5° |
| N1 | C13 | C1 | 109.9° | 108.7° |
| N1 | C13 | H15 | 109.4° | 109.6° |
| N1 | C13 | H14 | 109.4° | 109.6° |
| C1 | C13 | H15 | 109.4° | 109.6° |
| C1 | C13 | H14 | 109.4° | 109.7° |
| C13 | C1 | H | 108.2° | 109.3° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 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 | 176.6° | 179.9° |
| N | C | C1 | C2 | 112.9° | 180.0° |
| N | C | C1 | C13 | 124.8° | 60.0° |
| N | C | C1 | H | 6.1° | 60.0° |
| C | N | H1 | H2 | 179.9° | 179.9° |
| O | C | C1 | C2 | 70.3° | 0.0° |
| O | C | C1 | C13 | 52.0° | 119.9° |
| O | C | C1 | H | 170.6° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C13 | 123.1° | 120.2° |
| C | C1 | C2 | H | 119.3° | 120.1° |
| C | C1 | C2 | C3 | 174.9° | 178.7° |
| C | C1 | C13 | N1 | 179.9° | 174.7° |
| C | C1 | C13 | H | 118.7° | 120.1° |
| C | C1 | C13 | H15 | 60.0° | 65.6° |
| C | C1 | C13 | H14 | 59.9° | 54.8° |
| C | C1 | C2 | H4 | 64.7° | 61.4° |
| C | C1 | C2 | H3 | 54.4° | 58.5° |
| C1 | C | N | H1 | 176.8° | 0.1° |
| C1 | C | N | H2 | 3.3° | 180.0° |
| C1 | C2 | C3 | H4 | 120.5° | 119.8° |
| C1 | C2 | C3 | H3 | 120.5° | 120.2° |
| C1 | C2 | C3 | C4 | 50.3° | 61.1° |
| C2 | C1 | C13 | N1 | 56.1° | 54.6° |
| C2 | C1 | C13 | H | 117.5° | 119.8° |
| C2 | C1 | C13 | H15 | 176.2° | 174.3° |
| C2 | C1 | C13 | H14 | 63.9° | 65.3° |
| C1 | C2 | C3 | H6 | 70.0° | 178.9° |
| C1 | C2 | C3 | H5 | 170.6° | 58.8° |
| C1 | C2 | H4 | H3 | 118.5° | 120.0° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 52.5° | 54.6° |
| C3 | C2 | C1 | C13 | 51.7° | 61.1° |
| C2 | C3 | C4 | H7 | 172.7° | 65.2° |
| C2 | C3 | C4 | H8 | 67.6° | 174.4° |
| C2 | C3 | H6 | H5 | 119.1° | 120.1° |
| C3 | C2 | H4 | H3 | 118.5° | 119.9° |
| C3 | C2 | C1 | H | 65.9° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.7° |
| C3 | C4 | N1 | H8 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 120.3° | 126.4° |
| C3 | C4 | N1 | C13 | 59.9° | 53.9° |
| C3 | C4 | H7 | H8 | 119.6° | 120.4° |
| C4 | C3 | H6 | H5 | 119.1° | 120.0° |
| C4 | C3 | C2 | H4 | 170.8° | 58.7° |
| C4 | C3 | C2 | H3 | 70.1° | 178.7° |
| C4 | N1 | C5 | C13 | 179.7° | 179.7° |
| C4 | N1 | C5 | O1 | 171.6° | 180.0° |
| C4 | N1 | C5 | C6 | 7.0° | 0.1° |
| C4 | N1 | C13 | C1 | 62.2° | 53.9° |
| N1 | C4 | H7 | H8 | 119.5° | 120.3° |
| C4 | N1 | C13 | H15 | 177.8° | 173.7° |
| C4 | N1 | C13 | H14 | 57.9° | 66.0° |
| N1 | C4 | C3 | H6 | 67.7° | 174.6° |
| N1 | C4 | C3 | H5 | 172.8° | 65.4° |
| N1 | C5 | O1 | C6 | 178.5° | 180.0° |
| N1 | C5 | C6 | C7 | 177.2° | 180.0° |
| C5 | N1 | C13 | C1 | 118.1° | 126.4° |
| C5 | N1 | C4 | H7 | 0.2° | 113.8° |
| C5 | N1 | C4 | H8 | 119.5° | 6.5° |
| N1 | C5 | C6 | H10 | 62.4° | 60.0° |
| N1 | C5 | C6 | H9 | 56.8° | 60.0° |
| C5 | N1 | C13 | H15 | 2.0° | 6.7° |
| C5 | N1 | C13 | H14 | 121.9° | 113.6° |
| O1 | C5 | C6 | C7 | 1.4° | 0.0° |
| O1 | C5 | N1 | C13 | 8.1° | 0.3° |
| O1 | C5 | C6 | H10 | 119.0° | 120.0° |
| O1 | C5 | C6 | H9 | 121.8° | 120.0° |
| C5 | C6 | C7 | H10 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 90.9° | 95.0° |
| C5 | C6 | C7 | C11 | 90.7° | 84.8° |
| C6 | C5 | N1 | C13 | 173.3° | 179.7° |
| C5 | C6 | H10 | H9 | 118.8° | 120.0° |
| C6 | C7 | C8 | C11 | 178.4° | 179.7° |
| C6 | C7 | C8 | N2 | 178.4° | 179.9° |
| C6 | C7 | C11 | C10 | 179.3° | 180.0° |
| C6 | C7 | C11 | C12 | 0.3° | 0.1° |
| C7 | C6 | H10 | H9 | 118.8° | 120.0° |
| C6 | C7 | C8 | H11 | 1.6° | 0.0° |
| C7 | C8 | N2 | H11 | 180.0° | 179.9° |
| C7 | C8 | N2 | C9 | 0.2° | 0.1° |
| C8 | C7 | C11 | C10 | 0.9° | 0.3° |
| C8 | C7 | C11 | C12 | 178.2° | 179.7° |
| C8 | C7 | C6 | H10 | 148.7° | 145.0° |
| C8 | C7 | C6 | H9 | 29.5° | 25.0° |
| C8 | N2 | C9 | C10 | 0.6° | 0.2° |
| N2 | C8 | C7 | C11 | 0.0° | 0.4° |
| C8 | N2 | C9 | H12 | 179.5° | 179.9° |
| N2 | C9 | C10 | H12 | 180.0° | 179.7° |
| N2 | C9 | C10 | C11 | 1.5° | 0.2° |
| C9 | N2 | C8 | H11 | 179.8° | 180.0° |
| N2 | C9 | C10 | H13 | 178.5° | 179.7° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C7 | 1.6° | 0.0° |
| C9 | C10 | C11 | C12 | 177.5° | 179.9° |
| C10 | C11 | C7 | C12 | 179.1° | 180.0° |
| C10 | C11 | C12 | F | 105.6° | 120.0° |
| C10 | C11 | C12 | F1 | 14.2° | 120.0° |
| C10 | C11 | C12 | F2 | 134.9° | 0.0° |
| C11 | C10 | C9 | H12 | 178.5° | 180.0° |
| C7 | C11 | C12 | F | 73.5° | 60.0° |
| C7 | C11 | C12 | F1 | 166.7° | 59.9° |
| C7 | C11 | C12 | F2 | 46.1° | 180.0° |
| C11 | C7 | C6 | H10 | 29.7° | 35.3° |
| C11 | C7 | C6 | H9 | 148.9° | 155.3° |
| C11 | C7 | C8 | H11 | 180.0° | 179.8° |
| C7 | C11 | C10 | H13 | 178.4° | 180.0° |
| C11 | C12 | F | F1 | 124.4° | 120.0° |
| C11 | C12 | F | F2 | 123.6° | 120.0° |
| C11 | C12 | F1 | F2 | 124.5° | 120.0° |
| C12 | C11 | C10 | H13 | 2.5° | 0.0° |
| F | C12 | F1 | F2 | 111.9° | 120.0° |
| N1 | C13 | C1 | H15 | 120.0° | 119.7° |
| N1 | C13 | C1 | H14 | 120.0° | 119.8° |
| C13 | N1 | C4 | H7 | 179.9° | 65.8° |
| C13 | N1 | C4 | H8 | 60.3° | 173.9° |
| N1 | C13 | H15 | H14 | 119.8° | 120.3° |
| N1 | C13 | C1 | H | 61.3° | 65.3° |
| C1 | C13 | H15 | H14 | 119.8° | 120.5° |
| C13 | C1 | C2 | H4 | 172.2° | 58.8° |
| C13 | C1 | C2 | H3 | 68.8° | 178.8° |
| H7 | C4 | C3 | H6 | 52.4° | 54.8° |
| H7 | C4 | C3 | H5 | 67.0° | 174.8° |
| H8 | C4 | C3 | H6 | 172.1° | 65.6° |
| H8 | C4 | C3 | H5 | 52.7° | 54.5° |
| H13 | C10 | C9 | H12 | 1.4° | 0.0° |
| H15 | C13 | C1 | H | 58.7° | 54.5° |
| H14 | C13 | C1 | H | 178.6° | 174.9° |
| H6 | C3 | C2 | H4 | 50.5° | 61.3° |
| H6 | C3 | C2 | H3 | 169.5° | 58.7° |
| H5 | C3 | C2 | H4 | 68.9° | 178.6° |
| H5 | C3 | C2 | H3 | 50.1° | 61.4° |
| H4 | C2 | C1 | H | 54.6° | 178.5° |
| H3 | C2 | C1 | H | 173.6° | 61.6° |
