A1B2G
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 | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| 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 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| F | C10 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| F1 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.40Å | 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 | |
| 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 | 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 | 122.9° | 120.0° |
| N | C | C1 | 116.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.4° | 109.5° |
| C | C1 | C13 | 109.4° | 109.7° |
| C | C1 | H | 108.8° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.7° |
| C2 | C1 | C13 | 110.1° | 109.3° |
| C1 | C2 | H4 | 109.1° | 109.2° |
| C1 | C2 | H3 | 109.1° | 109.6° |
| C2 | C1 | H | 108.5° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.3° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C3 | C2 | H3 | 109.1° | 109.4° |
| C3 | C4 | N1 | 110.6° | 108.8° |
| C3 | C4 | H8 | 109.2° | 109.6° |
| C3 | C4 | H7 | 109.2° | 109.8° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | N1 | C5 | 124.3° | 120.6° |
| C4 | N1 | C13 | 114.8° | 118.7° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C5 | O1 | 122.2° | 120.0° |
| N1 | C5 | C6 | 116.4° | 120.0° |
| C5 | N1 | C13 | 120.9° | 120.6° |
| O1 | C5 | C6 | 121.4° | 120.0° |
| C5 | C6 | C7 | 112.2° | 109.4° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| C6 | C7 | C8 | 119.6° | 119.9° |
| C6 | C7 | C12 | 122.4° | 120.0° |
| C7 | C6 | H10 | 108.8° | 109.5° |
| C7 | C6 | H9 | 108.8° | 109.5° |
| C7 | C8 | C9 | 121.7° | 120.0° |
| C8 | C7 | C12 | 118.0° | 120.1° |
| C7 | C8 | H11 | 119.1° | 120.0° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C9 | C8 | H11 | 119.1° | 120.0° |
| C8 | C9 | H12 | 120.8° | 120.0° |
| C9 | C10 | F | 120.3° | 120.1° |
| C9 | C10 | C11 | 121.1° | 119.9° |
| C10 | C9 | H12 | 120.7° | 120.0° |
| F | C10 | C11 | 118.6° | 120.0° |
| C10 | C11 | F1 | 119.4° | 120.0° |
| C10 | C11 | C12 | 120.8° | 119.9° |
| F1 | C11 | C12 | 119.8° | 120.1° |
| C11 | C12 | C7 | 119.8° | 120.0° |
| C11 | C12 | BR | 120.2° | 120.0° |
| C7 | C12 | BR | 120.0° | 120.0° |
| N1 | C13 | C1 | 110.4° | 108.8° |
| N1 | C13 | H14 | 109.2° | 109.6° |
| N1 | C13 | H13 | 109.2° | 109.6° |
| C1 | C13 | H14 | 109.2° | 109.6° |
| C1 | C13 | H13 | 109.2° | 109.7° |
| C13 | C1 | H | 108.6° | 109.3° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H14 | C13 | H13 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.4° | 109.5° |
| H2 | N | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.2° | 180.0° |
| N | C | C1 | C2 | 115.7° | 180.0° |
| N | C | C1 | C13 | 122.4° | 60.1° |
| N | C | C1 | H | 3.8° | 59.9° |
| C | N | H2 | H1 | 180.0° | 179.9° |
| O | C | C1 | C2 | 66.9° | 0.0° |
| O | C | C1 | C13 | 55.0° | 120.0° |
| O | C | C1 | H | 173.5° | 120.1° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H1 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 121.5° | 120.2° |
| C | C1 | C2 | H | 119.7° | 120.1° |
| C | C1 | C2 | C3 | 176.8° | 178.7° |
| C | C1 | C13 | N1 | 177.2° | 174.6° |
| C | C1 | C13 | H | 118.6° | 120.1° |
| C | C1 | C13 | H14 | 62.7° | 65.6° |
| C | C1 | C13 | H13 | 57.0° | 54.8° |
| C | C1 | C2 | H4 | 62.9° | 61.4° |
| C | C1 | C2 | H3 | 56.6° | 58.5° |
| C1 | C | N | H2 | 177.4° | 0.0° |
| C1 | C | N | H1 | 2.7° | 179.9° |
| C1 | C2 | C3 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | H3 | 120.2° | 120.3° |
| C1 | C2 | C3 | C4 | 55.3° | 61.1° |
| C2 | C1 | C13 | N1 | 54.5° | 54.5° |
| C2 | C1 | C13 | H | 118.7° | 119.8° |
| C2 | C1 | C13 | H14 | 174.6° | 174.3° |
| C2 | C1 | C13 | H13 | 65.7° | 65.3° |
| C1 | C2 | C3 | H6 | 64.8° | 178.9° |
| C1 | C2 | C3 | H5 | 175.5° | 58.8° |
| C1 | C2 | H4 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 54.6° | 54.6° |
| C3 | C2 | C1 | C13 | 55.3° | 61.1° |
| C2 | C3 | C4 | H8 | 174.7° | 65.2° |
| C2 | C3 | C4 | H7 | 65.6° | 174.5° |
| C2 | C3 | H6 | H5 | 119.6° | 120.1° |
| C3 | C2 | H4 | H3 | 119.3° | 119.9° |
| C3 | C2 | C1 | H | 63.5° | 58.5° |
| C3 | C4 | N1 | H8 | 120.1° | 119.8° |
| C3 | C4 | N1 | H7 | 120.2° | 120.0° |
| C3 | C4 | N1 | C5 | 120.6° | 126.4° |
| C3 | C4 | N1 | C13 | 56.7° | 53.9° |
| C3 | C4 | H8 | H7 | 119.5° | 120.5° |
| C4 | C3 | H6 | H5 | 119.6° | 120.0° |
| C4 | C3 | C2 | H4 | 175.6° | 58.7° |
| C4 | C3 | C2 | H3 | 64.9° | 178.6° |
| C4 | N1 | C5 | C13 | 177.1° | 179.7° |
| C4 | N1 | C5 | O1 | 179.9° | 180.0° |
| C4 | N1 | C5 | C6 | 0.4° | 0.1° |
| C4 | N1 | C13 | C1 | 56.6° | 53.9° |
| N1 | C4 | H8 | H7 | 119.5° | 120.2° |
| C4 | N1 | C13 | H14 | 176.8° | 173.7° |
| C4 | N1 | C13 | H13 | 63.5° | 66.0° |
| N1 | C4 | C3 | H6 | 65.5° | 174.6° |
| N1 | C4 | C3 | H5 | 174.7° | 65.4° |
| N1 | C5 | O1 | C6 | 179.7° | 179.9° |
| N1 | C5 | C6 | C7 | 176.9° | 180.0° |
| C5 | N1 | C13 | C1 | 120.8° | 126.4° |
| C5 | N1 | C4 | H8 | 0.4° | 113.8° |
| C5 | N1 | C4 | H7 | 119.2° | 6.4° |
| N1 | C5 | C6 | H10 | 62.7° | 60.0° |
| N1 | C5 | C6 | H9 | 56.5° | 60.0° |
| C5 | N1 | C13 | H14 | 0.6° | 6.6° |
| C5 | N1 | C13 | H13 | 119.1° | 113.7° |
| O1 | C5 | C6 | C7 | 3.3° | 0.0° |
| O1 | C5 | N1 | C13 | 3.0° | 0.2° |
| O1 | C5 | C6 | H10 | 117.1° | 120.0° |
| O1 | C5 | C6 | H9 | 123.8° | 119.9° |
| C5 | C6 | C7 | H10 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 100.7° | 100.0° |
| C5 | C6 | C7 | C12 | 82.2° | 80.3° |
| C6 | C5 | N1 | C13 | 176.8° | 179.7° |
| C5 | C6 | H10 | H9 | 118.7° | 120.0° |
| C6 | C7 | C8 | C12 | 177.2° | 179.7° |
| C6 | C7 | C8 | C9 | 177.3° | 180.0° |
| C6 | C7 | C12 | C11 | 177.1° | 179.9° |
| C6 | C7 | C12 | BR | 1.4° | 0.0° |
| C7 | C6 | H10 | H9 | 118.8° | 120.0° |
| C6 | C7 | C8 | H11 | 2.7° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.2° |
| C8 | C7 | C12 | BR | 178.5° | 179.7° |
| C8 | C7 | C6 | H10 | 138.9° | 20.0° |
| C8 | C7 | C6 | H9 | 19.7° | 140.0° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | F | 178.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.3° |
| C9 | C8 | C7 | C12 | 0.1° | 0.2° |
| C9 | C10 | F | C11 | 178.5° | 179.7° |
| C9 | C10 | C11 | F1 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.3° |
| C10 | C9 | C8 | H11 | 179.9° | 179.9° |
| F | C10 | C11 | F1 | 1.9° | 0.3° |
| F | C10 | C11 | C12 | 177.9° | 180.0° |
| F | C10 | C9 | H12 | 2.0° | 0.0° |
| C10 | C11 | F1 | C12 | 179.8° | 179.7° |
| C10 | C11 | C12 | C7 | 0.3° | 0.1° |
| C10 | C11 | C12 | BR | 178.8° | 180.0° |
| C11 | C10 | C9 | H12 | 179.6° | 179.8° |
| F1 | C11 | C12 | C7 | 179.9° | 179.8° |
| F1 | C11 | C12 | BR | 1.3° | 0.3° |
| C11 | C12 | C7 | BR | 178.5° | 179.9° |
| C12 | C7 | C6 | H10 | 38.2° | 159.8° |
| C12 | C7 | C6 | H9 | 157.3° | 39.7° |
| C12 | C7 | C8 | H11 | 179.9° | 179.8° |
| N1 | C13 | C1 | H14 | 120.1° | 119.8° |
| N1 | C13 | C1 | H13 | 120.1° | 119.8° |
| C13 | N1 | C4 | H8 | 176.9° | 65.9° |
| C13 | N1 | C4 | H7 | 63.5° | 173.9° |
| N1 | C13 | H14 | H13 | 119.6° | 120.3° |
| N1 | C13 | C1 | H | 64.2° | 65.3° |
| C1 | C13 | H14 | H13 | 119.6° | 120.4° |
| C13 | C1 | C2 | H4 | 175.6° | 58.9° |
| C13 | C1 | C2 | H3 | 64.9° | 178.8° |
| H8 | C4 | C3 | H6 | 54.6° | 54.8° |
| H8 | C4 | C3 | H5 | 65.2° | 174.8° |
| H7 | C4 | C3 | H6 | 174.3° | 65.5° |
| H7 | C4 | C3 | H5 | 54.5° | 54.5° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
| H14 | C13 | C1 | H | 55.9° | 54.5° |
| H13 | C13 | C1 | H | 175.6° | 174.9° |
| H6 | C3 | C2 | H4 | 55.5° | 61.3° |
| H6 | C3 | C2 | H3 | 175.0° | 58.6° |
| H5 | C3 | C2 | H4 | 64.3° | 178.6° |
| H5 | C3 | C2 | H3 | 55.2° | 61.4° |
| H4 | C2 | C1 | H | 56.8° | 178.5° |
| H3 | C2 | C1 | H | 176.3° | 61.6° |
