A1B2H
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 | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| F | C13 | sing | 1.40Å | 1.33Å | |
| F1 | C13 | sing | 1.40Å | 1.33Å | |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 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 | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | 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 | 122.9° | 120.0° |
| N | C | C1 | 116.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.4° | 109.5° |
| C | C1 | C14 | 112.5° | 109.5° |
| C | C1 | H | 108.5° | 109.4° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | C14 | 107.7° | 109.3° |
| C1 | C2 | H4 | 109.0° | 109.5° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C1 | H | 108.2° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C4 | N1 | 111.2° | 108.8° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C3 | C4 | H7 | 109.1° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 125.1° | 120.6° |
| C4 | N1 | C14 | 114.0° | 118.8° |
| N1 | C4 | H8 | 109.1° | 109.6° |
| N1 | C4 | H7 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.9° | 120.0° |
| N1 | C5 | C6 | 117.3° | 120.0° |
| C5 | N1 | C14 | 120.8° | 120.6° |
| O1 | C5 | C6 | 120.8° | 120.0° |
| C5 | C6 | C7 | 112.3° | 109.4° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H9 | 108.8° | 109.5° |
| C6 | C7 | C8 | 119.2° | 120.0° |
| C6 | C7 | C12 | 121.8° | 120.0° |
| C7 | C6 | H10 | 108.7° | 109.5° |
| C7 | C6 | H9 | 108.7° | 109.5° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C8 | C7 | C12 | 118.9° | 120.0° |
| C7 | C8 | H11 | 119.5° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H11 | 119.5° | 119.9° |
| C8 | C9 | H12 | 120.0° | 120.1° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H13 | 120.0° | 120.0° |
| C10 | C9 | H12 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C11 | C10 | H13 | 119.9° | 120.0° |
| C10 | C11 | H14 | 119.6° | 120.0° |
| C11 | C12 | C7 | 119.2° | 120.0° |
| C11 | C12 | C13 | 117.4° | 120.0° |
| C12 | C11 | H14 | 119.5° | 120.0° |
| C7 | C12 | C13 | 123.2° | 120.0° |
| C12 | C13 | F | 113.3° | 109.5° |
| C12 | C13 | F1 | 113.1° | 109.5° |
| C12 | C13 | F2 | 112.4° | 109.5° |
| F | C13 | F1 | 104.3° | 109.5° |
| F | C13 | F2 | 106.2° | 109.4° |
| F1 | C13 | F2 | 106.9° | 109.5° |
| N1 | C14 | C1 | 110.3° | 108.6° |
| N1 | C14 | H16 | 109.3° | 109.6° |
| N1 | C14 | H15 | 109.3° | 109.6° |
| C1 | C14 | H16 | 109.2° | 109.7° |
| C1 | C14 | H15 | 109.3° | 109.9° |
| C14 | C1 | H | 108.3° | 109.7° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 180.0° | 179.9° |
| N | C | C1 | C2 | 119.1° | 180.0° |
| N | C | C1 | C14 | 119.8° | 60.2° |
| N | C | C1 | H | 0.1° | 60.0° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 60.9° | 0.1° |
| O | C | C1 | C14 | 60.2° | 119.7° |
| O | C | C1 | H | 179.9° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 123.9° | 119.9° |
| C | C1 | C2 | H | 119.2° | 120.0° |
| C | C1 | C2 | C3 | 179.0° | 178.7° |
| C | C1 | C14 | N1 | 178.1° | 174.7° |
| C | C1 | C14 | H | 119.9° | 120.1° |
| C | C1 | C2 | H4 | 58.6° | 61.3° |
| C | C1 | C2 | H3 | 60.7° | 58.6° |
| C | C1 | C14 | H16 | 58.0° | 65.5° |
| C | C1 | C14 | H15 | 61.7° | 54.9° |
| C1 | C | N | H1 | 180.0° | 0.0° |
| C1 | C | N | H2 | 0.0° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 54.3° | 61.3° |
| C2 | C1 | C14 | N1 | 58.7° | 54.8° |
| C2 | C1 | C14 | H | 116.8° | 120.0° |
| C1 | C2 | C3 | H6 | 66.0° | 178.7° |
| C1 | C2 | C3 | H5 | 174.5° | 58.6° |
| C1 | C2 | H4 | H3 | 119.0° | 120.0° |
| C2 | C1 | C14 | H16 | 178.8° | 174.6° |
| C2 | C1 | C14 | H15 | 61.5° | 65.0° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N1 | 51.3° | 54.6° |
| C3 | C2 | C1 | C14 | 57.2° | 61.5° |
| C2 | C3 | C4 | H8 | 171.6° | 65.2° |
| C2 | C3 | C4 | H7 | 69.0° | 174.5° |
| C2 | C3 | H6 | H5 | 119.3° | 120.1° |
| C3 | C2 | H4 | H3 | 119.0° | 120.0° |
| C3 | C2 | C1 | H | 59.8° | 58.7° |
| C3 | C4 | N1 | H8 | 120.2° | 119.7° |
| C3 | C4 | N1 | H7 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 127.7° | 126.4° |
| C3 | C4 | N1 | C14 | 55.2° | 53.8° |
| C3 | C4 | H8 | H7 | 119.2° | 120.4° |
| C4 | C3 | H6 | H5 | 119.3° | 120.0° |
| C4 | C3 | C2 | H4 | 174.6° | 58.7° |
| C4 | C3 | C2 | H3 | 66.0° | 178.7° |
| C4 | N1 | C5 | C14 | 176.9° | 179.8° |
| C4 | N1 | C5 | O1 | 174.8° | 180.0° |
| C4 | N1 | C5 | C6 | 3.5° | 0.1° |
| C4 | N1 | C14 | C1 | 59.6° | 53.9° |
| N1 | C4 | H8 | H7 | 119.2° | 120.3° |
| N1 | C4 | C3 | H6 | 68.9° | 174.5° |
| N1 | C4 | C3 | H5 | 171.5° | 65.4° |
| C4 | N1 | C14 | H16 | 179.7° | 173.7° |
| C4 | N1 | C14 | H15 | 60.5° | 66.1° |
| N1 | C5 | O1 | C6 | 178.2° | 179.9° |
| N1 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | N1 | C14 | C1 | 123.2° | 126.3° |
| C5 | N1 | C4 | H8 | 7.4° | 113.9° |
| C5 | N1 | C4 | H7 | 112.0° | 6.4° |
| N1 | C5 | C6 | H10 | 59.4° | 60.1° |
| N1 | C5 | C6 | H9 | 59.8° | 60.0° |
| C5 | N1 | C14 | H16 | 3.0° | 6.5° |
| C5 | N1 | C14 | H15 | 116.7° | 113.7° |
| O1 | C5 | C6 | C7 | 1.9° | 0.0° |
| O1 | C5 | N1 | C14 | 2.1° | 0.2° |
| O1 | C5 | C6 | H10 | 122.3° | 120.0° |
| O1 | C5 | C6 | H9 | 118.5° | 120.0° |
| C5 | C6 | C7 | H10 | 120.4° | 120.0° |
| C5 | C6 | C7 | H9 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 98.4° | 95.0° |
| C5 | C6 | C7 | C12 | 83.0° | 84.7° |
| C6 | C5 | N1 | C14 | 179.7° | 179.7° |
| C5 | C6 | H10 | H9 | 118.8° | 120.1° |
| C6 | C7 | C8 | C12 | 178.6° | 179.7° |
| C6 | C7 | C8 | C9 | 178.8° | 180.0° |
| C6 | C7 | C12 | C11 | 179.9° | 180.0° |
| C6 | C7 | C12 | C13 | 3.9° | 0.0° |
| C7 | C6 | H10 | H9 | 118.7° | 120.0° |
| C6 | C7 | C8 | H11 | 1.2° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | C7 | C12 | C11 | 1.4° | 0.3° |
| C8 | C7 | C12 | C13 | 174.6° | 179.7° |
| C8 | C7 | C6 | H10 | 141.2° | 145.0° |
| C8 | C7 | C6 | H9 | 22.0° | 25.0° |
| C7 | C8 | C9 | H12 | 179.2° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.3° |
| C9 | C8 | C7 | C12 | 0.3° | 0.3° |
| C8 | C9 | C10 | H13 | 179.2° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H11 | 179.1° | 179.9° |
| C9 | C10 | C11 | H14 | 179.7° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.6° |
| C10 | C11 | C12 | C7 | 1.4° | 0.1° |
| C10 | C11 | C12 | C13 | 174.8° | 180.0° |
| C11 | C10 | C9 | H12 | 179.2° | 179.7° |
| C11 | C12 | C7 | C13 | 176.0° | 179.9° |
| C11 | C12 | C13 | F | 14.5° | 120.0° |
| C11 | C12 | C13 | F1 | 133.0° | 120.0° |
| C11 | C12 | C13 | F2 | 105.8° | 0.1° |
| C12 | C11 | C10 | H13 | 179.7° | 179.9° |
| C7 | C12 | C13 | F | 169.5° | 60.0° |
| C7 | C12 | C13 | F1 | 51.0° | 60.0° |
| C7 | C12 | C13 | F2 | 70.2° | 180.0° |
| C12 | C7 | C6 | H10 | 37.4° | 35.2° |
| C12 | C7 | C6 | H9 | 156.5° | 155.3° |
| C12 | C7 | C8 | H11 | 179.8° | 179.8° |
| C7 | C12 | C11 | H14 | 178.6° | 179.7° |
| C12 | C13 | F | F1 | 123.4° | 120.0° |
| C12 | C13 | F | F2 | 123.8° | 120.0° |
| C12 | C13 | F1 | F2 | 124.3° | 120.0° |
| C13 | C12 | C11 | H14 | 5.2° | 0.4° |
| F | C13 | F1 | F2 | 112.2° | 119.9° |
| N1 | C14 | C1 | H16 | 120.1° | 119.7° |
| N1 | C14 | C1 | H15 | 120.2° | 119.8° |
| C14 | N1 | C4 | H8 | 175.5° | 65.9° |
| C14 | N1 | C4 | H7 | 65.0° | 173.8° |
| N1 | C14 | H16 | H15 | 119.6° | 120.2° |
| N1 | C14 | C1 | H | 58.2° | 65.2° |
| C14 | C1 | C2 | H4 | 177.5° | 58.5° |
| C14 | C1 | C2 | H3 | 63.2° | 178.5° |
| C1 | C14 | H16 | H15 | 119.6° | 120.7° |
| H8 | C4 | C3 | H6 | 51.4° | 54.8° |
| H8 | C4 | C3 | H5 | 68.2° | 174.8° |
| H7 | C4 | C3 | H6 | 170.8° | 65.5° |
| H7 | C4 | C3 | H5 | 51.3° | 54.5° |
| H11 | C8 | C9 | H12 | 0.9° | 0.0° |
| H13 | C10 | C11 | H14 | 0.3° | 0.3° |
| H13 | C10 | C9 | H12 | 0.8° | 0.0° |
| H6 | C3 | C2 | H4 | 54.4° | 61.3° |
| H6 | C3 | C2 | H3 | 173.7° | 58.7° |
| H5 | C3 | C2 | H4 | 65.2° | 178.6° |
| H5 | C3 | C2 | H3 | 54.2° | 61.4° |
| H4 | C2 | C1 | H | 60.5° | 178.7° |
| H3 | C2 | C1 | H | 179.9° | 61.3° |
| H16 | C14 | C1 | H | 62.0° | 54.5° |
| H15 | C14 | C1 | H | 178.3° | 175.0° |
