A1B12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| O1 | C7 | doub | 1.21Å | 1.24Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| F | C13 | sing | 1.40Å | 1.34Å | |
| F1 | C13 | sing | 1.40Å | 1.31Å | |
| C13 | F2 | sing | 1.40Å | 1.32Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.8° | 109.5° |
| C | C1 | C9 | 111.5° | 109.5° |
| C | C1 | H | 107.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C2 | O | 120.6° | 120.0° |
| C1 | C2 | N | 117.8° | 120.0° |
| C2 | C1 | C9 | 112.5° | 109.5° |
| C2 | C1 | H | 107.6° | 109.5° |
| O | C2 | N | 121.2° | 120.0° |
| C2 | N | C3 | 123.7° | 120.6° |
| C2 | N | C8 | 119.4° | 120.6° |
| N | C3 | C4 | 113.7° | 108.8° |
| C3 | N | C8 | 116.6° | 118.7° |
| N | C3 | H5 | 108.4° | 109.6° |
| N | C3 | H6 | 108.4° | 109.6° |
| C3 | C4 | C5 | 111.4° | 109.3° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C4 | C3 | H5 | 108.4° | 109.6° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C4 | C5 | C6 | 109.8° | 109.6° |
| C5 | C4 | H7 | 109.0° | 109.4° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| C4 | C5 | H9 | 109.4° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.5° |
| C5 | C6 | C7 | 111.9° | 109.5° |
| C5 | C6 | C8 | 105.4° | 109.3° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C6 | C5 | H10 | 109.4° | 109.4° |
| C5 | C6 | H1 | 108.1° | 109.5° |
| C6 | C7 | N1 | 115.8° | 120.0° |
| C6 | C7 | O1 | 121.1° | 120.0° |
| C7 | C6 | C8 | 114.9° | 109.4° |
| C7 | C6 | H1 | 108.3° | 109.6° |
| N1 | C7 | O1 | 123.1° | 120.0° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C7 | N1 | H11 | 120.0° | 120.0° |
| C6 | C8 | N | 110.4° | 108.8° |
| C8 | C6 | H1 | 108.1° | 109.5° |
| C6 | C8 | H13 | 109.2° | 109.6° |
| C6 | C8 | H14 | 109.2° | 109.6° |
| N | C8 | H13 | 109.2° | 109.5° |
| N | C8 | H14 | 109.2° | 109.6° |
| C1 | C9 | C10 | 124.3° | 126.1° |
| C1 | C9 | C12 | 130.8° | 126.0° |
| C9 | C1 | H | 107.7° | 109.5° |
| C9 | C10 | N2 | 106.2° | 107.7° |
| C10 | C9 | C12 | 104.7° | 107.9° |
| C9 | C10 | H15 | 126.9° | 126.1° |
| C10 | N2 | C11 | 126.9° | 126.0° |
| C10 | N2 | N3 | 113.6° | 108.0° |
| N2 | C10 | H15 | 126.9° | 126.1° |
| C11 | N2 | N3 | 119.3° | 126.0° |
| N2 | C11 | H17 | 109.5° | 109.5° |
| N2 | C11 | H18 | 109.5° | 109.5° |
| N2 | C11 | H16 | 109.4° | 109.5° |
| N2 | N3 | C12 | 101.8° | 108.2° |
| N3 | C12 | C9 | 113.8° | 108.3° |
| N3 | C12 | C13 | 117.5° | 125.9° |
| C9 | C12 | C13 | 128.7° | 125.9° |
| C12 | C13 | F | 112.9° | 109.5° |
| C12 | C13 | F1 | 112.1° | 109.5° |
| C12 | C13 | F2 | 112.9° | 109.5° |
| F | C13 | F1 | 107.5° | 109.4° |
| F | C13 | F2 | 106.0° | 109.5° |
| F1 | C13 | F2 | 105.0° | 109.5° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.7° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H17 | C11 | H16 | 109.5° | 109.4° |
| H18 | C11 | H16 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 124.9° | 120.0° |
| C | C1 | C2 | H | 116.7° | 120.0° |
| C | C1 | C2 | O | 88.4° | 98.2° |
| C | C1 | C2 | N | 84.3° | 81.8° |
| C | C1 | C9 | H | 117.7° | 120.0° |
| C | C1 | C9 | C10 | 6.6° | 60.0° |
| C | C1 | C9 | C12 | 165.9° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | O | N | 172.5° | 180.0° |
| C1 | C2 | N | C3 | 11.8° | 4.9° |
| C1 | C2 | N | C8 | 161.7° | 175.2° |
| C2 | C1 | C9 | H | 118.4° | 120.0° |
| C2 | C1 | C9 | C10 | 117.3° | 59.9° |
| C2 | C1 | C9 | C12 | 70.2° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 55.0° |
| C2 | C1 | C | H3 | 60.0° | 175.0° |
| C2 | C1 | C | H4 | 60.0° | 65.0° |
| O | C2 | N | C3 | 175.4° | 175.1° |
| O | C2 | N | C8 | 11.0° | 4.8° |
| O | C2 | C1 | C9 | 36.4° | 21.8° |
| O | C2 | C1 | H | 154.9° | 141.8° |
| C2 | N | C3 | C8 | 173.7° | 179.9° |
| C2 | N | C3 | C4 | 144.0° | 126.4° |
| C2 | N | C8 | C6 | 133.3° | 126.4° |
| N | C2 | C1 | C9 | 150.8° | 158.2° |
| C2 | N | C8 | H13 | 106.5° | 113.8° |
| C2 | N | C8 | H14 | 13.2° | 6.5° |
| N | C2 | C1 | H | 32.4° | 38.2° |
| C2 | N | C3 | H5 | 95.4° | 6.6° |
| C2 | N | C3 | H6 | 23.4° | 113.9° |
| N | C3 | C4 | H5 | 120.6° | 119.8° |
| N | C3 | C4 | H6 | 120.6° | 119.7° |
| N | C3 | C4 | C5 | 43.4° | 54.6° |
| C3 | N | C8 | C6 | 52.7° | 53.6° |
| N | C3 | C4 | H7 | 163.7° | 65.3° |
| N | C3 | C4 | H8 | 76.9° | 174.6° |
| C3 | N | C8 | H13 | 67.5° | 66.2° |
| C3 | N | C8 | H14 | 172.8° | 173.4° |
| N | C3 | H5 | H6 | 118.1° | 120.4° |
| C3 | C4 | C5 | H7 | 120.3° | 119.9° |
| C3 | C4 | C5 | H8 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 57.0° | 61.4° |
| C4 | C3 | N | C8 | 42.3° | 53.6° |
| C3 | C4 | H7 | H8 | 119.1° | 120.2° |
| C3 | C4 | C5 | H9 | 63.0° | 58.7° |
| C3 | C4 | C5 | H10 | 177.0° | 178.6° |
| C4 | C3 | H5 | H6 | 118.1° | 120.3° |
| C4 | C5 | C6 | H9 | 120.1° | 120.1° |
| C4 | C5 | C6 | H10 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 168.8° | 178.7° |
| C4 | C5 | C6 | C8 | 65.7° | 61.4° |
| C5 | C4 | H7 | H8 | 119.1° | 120.0° |
| C4 | C5 | H9 | H10 | 119.9° | 120.0° |
| C4 | C5 | C6 | H1 | 49.7° | 58.5° |
| C5 | C4 | C3 | H5 | 77.3° | 174.4° |
| C5 | C4 | C3 | H6 | 164.0° | 65.1° |
| C5 | C6 | C7 | C8 | 120.1° | 119.8° |
| C5 | C6 | C7 | H1 | 119.0° | 120.2° |
| C5 | C6 | C7 | N1 | 106.8° | 60.0° |
| C5 | C6 | C7 | O1 | 72.8° | 120.0° |
| C5 | C6 | C8 | H1 | 115.4° | 119.9° |
| C5 | C6 | C8 | N | 62.5° | 54.6° |
| C6 | C5 | C4 | H7 | 177.3° | 58.6° |
| C6 | C5 | C4 | H8 | 63.3° | 178.6° |
| C6 | C5 | H9 | H10 | 119.8° | 119.9° |
| C5 | C6 | C8 | H13 | 57.7° | 65.1° |
| C5 | C6 | C8 | H14 | 177.4° | 174.4° |
| C6 | C7 | N1 | O1 | 179.6° | 180.0° |
| C7 | C6 | C8 | H1 | 121.0° | 120.1° |
| C7 | C6 | C8 | N | 173.9° | 174.6° |
| C6 | C7 | N1 | H12 | 179.6° | 0.0° |
| C6 | C7 | N1 | H11 | 0.4° | 179.7° |
| C7 | C6 | C5 | H9 | 71.2° | 61.2° |
| C7 | C6 | C5 | H10 | 48.7° | 58.7° |
| C7 | C6 | C8 | H13 | 65.9° | 54.8° |
| C7 | C6 | C8 | H14 | 53.8° | 65.6° |
| N1 | C7 | C6 | C8 | 133.1° | 179.9° |
| C7 | N1 | H12 | H11 | 180.0° | 179.7° |
| N1 | C7 | C6 | H1 | 12.2° | 60.1° |
| O1 | C7 | C6 | C8 | 47.3° | 0.1° |
| O1 | C7 | N1 | H12 | 0.0° | 180.0° |
| O1 | C7 | N1 | H11 | 180.0° | 0.3° |
| O1 | C7 | C6 | H1 | 168.2° | 119.9° |
| C6 | C8 | N | H13 | 120.2° | 119.8° |
| C6 | C8 | N | H14 | 120.1° | 119.8° |
| C8 | C6 | C5 | H9 | 54.3° | 58.7° |
| C8 | C6 | C5 | H10 | 174.2° | 178.6° |
| C6 | C8 | H13 | H14 | 119.6° | 120.4° |
| N | C8 | C6 | H1 | 52.9° | 65.3° |
| N | C8 | H13 | H14 | 119.5° | 120.3° |
| C8 | N | C3 | H5 | 78.3° | 173.3° |
| C8 | N | C3 | H6 | 162.9° | 66.2° |
| C1 | C9 | C10 | C12 | 174.2° | 180.0° |
| C1 | C9 | C10 | N2 | 172.5° | 180.0° |
| C1 | C9 | C12 | N3 | 172.9° | 180.0° |
| C1 | C9 | C12 | C13 | 4.1° | 0.0° |
| C1 | C9 | C10 | H15 | 7.5° | 0.0° |
| C9 | C1 | C | H2 | 54.6° | 65.0° |
| C9 | C1 | C | H3 | 174.6° | 55.0° |
| C9 | C1 | C | H4 | 65.4° | 175.0° |
| C9 | C10 | N2 | H15 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 172.7° | 180.0° |
| C9 | C10 | N2 | N3 | 2.2° | 0.0° |
| C10 | C9 | C12 | N3 | 0.7° | 0.0° |
| C10 | C9 | C12 | C13 | 177.7° | 180.0° |
| C10 | C9 | C1 | H | 124.3° | 180.0° |
| C10 | N2 | C11 | N3 | 174.7° | 180.0° |
| C10 | N2 | N3 | C12 | 1.7° | 0.0° |
| N2 | C10 | C9 | C12 | 1.7° | 0.0° |
| C10 | N2 | C11 | H17 | 174.7° | 90.0° |
| C10 | N2 | C11 | H18 | 54.7° | 150.0° |
| C10 | N2 | C11 | H16 | 65.3° | 30.0° |
| C11 | N2 | N3 | C12 | 173.7° | 180.0° |
| C11 | N2 | C10 | H15 | 7.3° | 0.0° |
| N2 | C11 | H17 | H18 | 120.0° | 120.0° |
| N2 | C11 | H17 | H16 | 120.0° | 120.0° |
| N2 | C11 | H18 | H16 | 120.0° | 120.0° |
| N2 | N3 | C12 | C9 | 0.5° | 0.0° |
| N2 | N3 | C12 | C13 | 176.8° | 180.0° |
| N3 | N2 | C10 | H15 | 177.8° | 180.0° |
| N3 | N2 | C11 | H17 | 0.0° | 90.0° |
| N3 | N2 | C11 | H18 | 120.0° | 30.0° |
| N3 | N2 | C11 | H16 | 120.0° | 150.0° |
| N3 | C12 | C9 | C13 | 177.0° | 180.0° |
| N3 | C12 | C13 | F | 141.7° | 115.0° |
| N3 | C12 | C13 | F1 | 96.7° | 125.0° |
| N3 | C12 | C13 | F2 | 21.6° | 5.0° |
| C9 | C12 | C13 | F | 41.4° | 64.9° |
| C9 | C12 | C13 | F1 | 80.1° | 55.0° |
| C9 | C12 | C13 | F2 | 161.5° | 175.0° |
| C12 | C9 | C10 | H15 | 178.3° | 180.0° |
| C12 | C9 | C1 | H | 48.3° | 0.0° |
| C12 | C13 | F | F1 | 124.1° | 120.0° |
| C12 | C13 | F | F2 | 124.0° | 120.0° |
| C12 | C13 | F1 | F2 | 122.9° | 120.0° |
| F | C13 | F1 | F2 | 112.5° | 120.0° |
| H7 | C4 | C5 | H9 | 57.3° | 178.7° |
| H7 | C4 | C5 | H10 | 62.7° | 61.4° |
| H7 | C4 | C3 | H5 | 43.0° | 54.5° |
| H7 | C4 | C3 | H6 | 75.7° | 174.9° |
| H8 | C4 | C5 | H9 | 176.7° | 61.3° |
| H8 | C4 | C5 | H10 | 56.7° | 58.6° |
| H8 | C4 | C3 | H5 | 162.4° | 65.6° |
| H8 | C4 | C3 | H6 | 43.7° | 54.8° |
| H9 | C5 | C6 | H1 | 169.7° | 178.6° |
| H10 | C5 | C6 | H1 | 70.4° | 61.5° |
| H1 | C6 | C8 | H13 | 173.1° | 174.9° |
| H1 | C6 | C8 | H14 | 67.2° | 54.5° |
| H17 | C11 | H18 | H16 | 120.0° | 120.0° |
| H | C1 | C | H2 | 63.2° | 175.0° |
| H | C1 | C | H3 | 56.8° | 65.0° |
| H | C1 | C | H4 | 176.8° | 55.0° |
| H2 | C | H3 | H4 | 119.9° | 120.0° |
