A1B4B
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 | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| 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 | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| F | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| F1 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | BR | sing | 1.89Å | 1.90Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | 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 | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | 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 | H2 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.2° | 120.0° |
| N | C | C1 | 115.7° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 119.9° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C13 | 109.5° | 109.8° |
| C | C1 | H | 109.1° | 109.5° |
| C1 | C2 | C3 | 110.2° | 109.7° |
| C2 | C1 | C13 | 108.6° | 109.3° |
| C1 | C2 | H4 | 109.3° | 109.2° |
| C1 | C2 | H3 | 109.3° | 109.6° |
| C2 | C1 | H | 108.8° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.6° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C2 | H3 | 109.3° | 109.4° |
| C3 | C4 | N1 | 110.9° | 108.8° |
| C3 | C4 | H8 | 109.1° | 109.6° |
| C3 | C4 | H7 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 124.8° | 120.7° |
| C4 | N1 | C13 | 115.2° | 118.7° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C4 | H7 | 109.1° | 109.6° |
| N1 | C5 | O1 | 122.1° | 120.0° |
| N1 | C5 | C6 | 115.9° | 119.9° |
| C5 | N1 | C13 | 119.9° | 120.6° |
| O1 | C5 | C6 | 121.9° | 120.0° |
| C5 | C6 | C7 | 112.7° | 109.5° |
| C5 | C6 | H10 | 108.7° | 109.5° |
| C5 | C6 | H9 | 108.7° | 109.5° |
| C6 | C7 | C8 | 118.8° | 120.0° |
| C6 | C7 | C12 | 123.3° | 120.0° |
| C7 | C6 | H10 | 108.6° | 109.4° |
| C7 | C6 | H9 | 108.6° | 109.4° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | C12 | 117.8° | 120.0° |
| C7 | C8 | H11 | 120.1° | 120.0° |
| C8 | C9 | F | 120.1° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| F | C9 | C10 | 118.9° | 120.0° |
| C9 | C10 | F1 | 118.7° | 120.1° |
| C9 | C10 | C11 | 121.0° | 119.9° |
| F1 | C10 | C11 | 120.3° | 120.0° |
| C10 | C11 | C12 | 118.2° | 120.0° |
| C10 | C11 | H12 | 120.9° | 120.0° |
| C11 | C12 | C7 | 122.1° | 120.1° |
| C11 | C12 | BR | 117.5° | 119.9° |
| C12 | C11 | H12 | 120.9° | 120.0° |
| C7 | C12 | BR | 120.4° | 120.0° |
| N1 | C13 | C1 | 109.6° | 108.8° |
| N1 | C13 | H14 | 109.5° | 109.6° |
| N1 | C13 | H13 | 109.5° | 109.6° |
| C1 | C13 | H14 | 109.5° | 109.6° |
| C1 | C13 | H13 | 109.4° | 109.7° |
| C13 | C1 | H | 108.9° | 109.3° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H14 | C13 | H13 | 109.4° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H2 | N | H1 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 176.2° | 180.0° |
| N | C | C1 | C2 | 116.2° | 180.0° |
| N | C | C1 | C13 | 123.3° | 60.0° |
| N | C | C1 | H | 4.2° | 59.9° |
| C | N | H2 | H1 | 180.0° | 180.0° |
| O | C | C1 | C2 | 67.3° | 0.0° |
| O | C | C1 | C13 | 53.1° | 119.9° |
| O | C | C1 | H | 172.2° | 120.1° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H1 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 120.9° | 120.2° |
| C | C1 | C2 | H | 120.6° | 120.1° |
| C | C1 | C2 | C3 | 179.9° | 178.6° |
| C | C1 | C13 | N1 | 179.7° | 174.6° |
| C | C1 | C13 | H | 119.2° | 120.1° |
| C | C1 | C13 | H14 | 59.6° | 65.6° |
| C | C1 | C13 | H13 | 60.3° | 54.7° |
| C | C1 | C2 | H4 | 60.0° | 61.4° |
| C | C1 | C2 | H3 | 59.7° | 58.5° |
| C1 | C | N | H2 | 176.3° | 0.0° |
| C1 | C | N | H1 | 3.7° | 180.0° |
| C1 | C2 | C3 | H4 | 120.1° | 119.8° |
| C1 | C2 | C3 | H3 | 120.1° | 120.2° |
| C1 | C2 | C3 | C4 | 56.5° | 61.1° |
| C2 | C1 | C13 | N1 | 58.0° | 54.5° |
| C2 | C1 | C13 | H | 118.4° | 119.9° |
| C2 | C1 | C13 | H14 | 178.0° | 174.4° |
| C2 | C1 | C13 | H13 | 62.1° | 65.3° |
| C1 | C2 | C3 | H6 | 63.6° | 178.9° |
| C1 | C2 | C3 | H5 | 176.7° | 58.8° |
| C1 | C2 | H4 | H3 | 119.7° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 52.8° | 54.6° |
| C3 | C2 | C1 | C13 | 58.9° | 61.1° |
| C2 | C3 | C4 | H8 | 173.0° | 65.1° |
| C2 | C3 | C4 | H7 | 67.4° | 174.5° |
| C2 | C3 | H6 | H5 | 119.6° | 120.2° |
| C3 | C2 | H4 | H3 | 119.7° | 119.9° |
| C3 | C2 | C1 | H | 59.5° | 58.6° |
| C3 | C4 | N1 | H8 | 120.2° | 119.8° |
| C3 | C4 | N1 | H7 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 122.6° | 126.4° |
| C3 | C4 | N1 | C13 | 54.9° | 53.9° |
| C3 | C4 | H8 | H7 | 119.3° | 120.5° |
| C4 | C3 | H6 | H5 | 119.5° | 120.0° |
| C4 | C3 | C2 | H4 | 176.6° | 58.7° |
| C4 | C3 | C2 | H3 | 63.6° | 178.7° |
| C4 | N1 | C5 | C13 | 177.4° | 179.7° |
| C4 | N1 | C5 | O1 | 177.9° | 180.0° |
| C4 | N1 | C5 | C6 | 4.2° | 0.0° |
| C4 | N1 | C13 | C1 | 57.6° | 53.9° |
| N1 | C4 | H8 | H7 | 119.3° | 120.2° |
| C4 | N1 | C13 | H14 | 177.6° | 173.6° |
| C4 | N1 | C13 | H13 | 62.4° | 66.0° |
| N1 | C4 | C3 | H6 | 67.4° | 174.6° |
| N1 | C4 | C3 | H5 | 172.9° | 65.3° |
| N1 | C5 | O1 | C6 | 177.7° | 180.0° |
| N1 | C5 | C6 | C7 | 176.5° | 180.0° |
| C5 | N1 | C13 | C1 | 120.0° | 126.4° |
| C5 | N1 | C4 | H8 | 2.4° | 113.8° |
| C5 | N1 | C4 | H7 | 117.2° | 6.4° |
| N1 | C5 | C6 | H10 | 63.1° | 60.0° |
| N1 | C5 | C6 | H9 | 56.0° | 60.1° |
| C5 | N1 | C13 | H14 | 0.0° | 6.6° |
| C5 | N1 | C13 | H13 | 119.9° | 113.7° |
| O1 | C5 | C6 | C7 | 5.7° | 0.0° |
| O1 | C5 | N1 | C13 | 4.7° | 0.3° |
| O1 | C5 | C6 | H10 | 114.8° | 120.0° |
| O1 | C5 | C6 | H9 | 126.2° | 120.0° |
| C5 | C6 | C7 | H10 | 120.5° | 120.1° |
| C5 | C6 | C7 | H9 | 120.5° | 120.0° |
| C5 | C6 | C7 | C8 | 94.5° | 100.0° |
| C5 | C6 | C7 | C12 | 88.0° | 80.3° |
| C6 | C5 | N1 | C13 | 173.2° | 179.7° |
| C5 | C6 | H10 | H9 | 118.5° | 120.0° |
| C6 | C7 | C8 | C12 | 177.6° | 179.8° |
| C6 | C7 | C8 | C9 | 178.3° | 180.0° |
| C6 | C7 | C12 | C11 | 178.1° | 180.0° |
| C6 | C7 | C12 | BR | 1.3° | 0.0° |
| C7 | C6 | H10 | H9 | 118.5° | 119.9° |
| C6 | C7 | C8 | H11 | 1.7° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | F | 178.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.3° |
| C8 | C7 | C12 | BR | 178.8° | 179.8° |
| C8 | C7 | C6 | H10 | 145.0° | 20.1° |
| C8 | C7 | C6 | H9 | 25.9° | 140.0° |
| C8 | C9 | F | C10 | 178.1° | 180.0° |
| C8 | C9 | C10 | F1 | 177.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.2° |
| C9 | C8 | C7 | C12 | 0.7° | 0.3° |
| F | C9 | C10 | F1 | 0.4° | 0.0° |
| F | C9 | C10 | C11 | 178.8° | 179.8° |
| F | C9 | C8 | H11 | 2.1° | 0.0° |
| C9 | C10 | F1 | C11 | 178.4° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.2° |
| C10 | C9 | C8 | H11 | 179.9° | 180.0° |
| C9 | C10 | C11 | H12 | 179.2° | 180.0° |
| F1 | C10 | C11 | C12 | 177.5° | 180.0° |
| F1 | C10 | C11 | H12 | 2.5° | 0.2° |
| C10 | C11 | C12 | H12 | 180.0° | 179.8° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C10 | C11 | C12 | BR | 179.6° | 180.0° |
| C11 | C12 | C7 | BR | 179.4° | 179.9° |
| C12 | C7 | C6 | H10 | 32.5° | 159.7° |
| C12 | C7 | C6 | H9 | 151.5° | 39.7° |
| C12 | C7 | C8 | H11 | 179.3° | 179.7° |
| C7 | C12 | C11 | H12 | 179.8° | 179.7° |
| BR | C12 | C11 | H12 | 0.4° | 0.2° |
| N1 | C13 | C1 | H14 | 120.0° | 119.8° |
| N1 | C13 | C1 | H13 | 120.0° | 119.9° |
| C13 | N1 | C4 | H8 | 175.1° | 65.9° |
| C13 | N1 | C4 | H7 | 65.3° | 173.8° |
| N1 | C13 | H14 | H13 | 120.0° | 120.3° |
| N1 | C13 | C1 | H | 60.4° | 65.3° |
| C1 | C13 | H14 | H13 | 119.9° | 120.4° |
| C13 | C1 | C2 | H4 | 179.0° | 58.9° |
| C13 | C1 | C2 | H3 | 61.2° | 178.7° |
| H8 | C4 | C3 | H6 | 52.8° | 54.9° |
| H8 | C4 | C3 | H5 | 66.9° | 174.9° |
| H7 | C4 | C3 | H6 | 172.4° | 65.5° |
| H7 | C4 | C3 | H5 | 52.7° | 54.5° |
| H14 | C13 | C1 | H | 59.6° | 54.5° |
| H13 | C13 | C1 | H | 179.5° | 174.8° |
| H6 | C3 | C2 | H4 | 56.5° | 61.2° |
| H6 | C3 | C2 | H3 | 176.2° | 58.7° |
| H5 | C3 | C2 | H4 | 63.2° | 178.6° |
| H5 | C3 | C2 | H3 | 56.5° | 61.4° |
| H4 | C2 | C1 | H | 60.6° | 178.6° |
| H3 | C2 | C1 | H | 179.7° | 61.6° |
