A1A2F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C12 | sing | 1.53Å | 1.59Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | O1 | sing | 1.43Å | 1.42Å | |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.38Å | |
| C6 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 109.4° | 109.2° |
| C3 | C4 | C5 | 115.0° | 109.3° |
| C4 | C3 | H6 | 109.5° | 109.5° |
| C4 | C3 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 108.1° | 109.5° |
| C3 | C4 | H9 | 108.1° | 109.5° |
| C3 | C2 | C1 | 111.6° | 109.5° |
| C3 | C2 | C12 | 111.0° | 109.3° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C3 | C2 | H1 | 108.1° | 109.5° |
| C4 | C5 | N1 | 114.1° | 109.5° |
| C5 | C4 | H8 | 108.1° | 109.5° |
| C5 | C4 | H9 | 108.1° | 109.5° |
| C4 | C5 | H11 | 108.3° | 109.4° |
| C4 | C5 | H10 | 108.3° | 109.5° |
| C1 | C2 | C12 | 111.6° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H1 | 107.3° | 109.5° |
| C2 | C12 | C13 | 110.0° | 109.5° |
| C2 | C12 | N1 | 113.5° | 109.5° |
| C2 | C12 | H2 | 107.2° | 109.4° |
| C12 | C2 | H1 | 107.0° | 109.5° |
| C5 | N1 | C12 | 114.3° | 111.3° |
| C5 | N1 | C6 | 122.9° | 111.0° |
| N1 | C5 | H11 | 108.3° | 109.4° |
| N1 | C5 | H10 | 108.3° | 109.5° |
| C12 | C13 | O1 | 108.6° | 109.5° |
| C13 | C12 | N1 | 109.3° | 109.5° |
| C13 | C12 | H2 | 107.9° | 109.5° |
| C12 | C13 | H17 | 109.7° | 109.5° |
| C12 | C13 | H16 | 109.7° | 109.5° |
| O1 | C13 | H17 | 109.7° | 109.4° |
| O1 | C13 | H16 | 109.7° | 109.5° |
| C13 | O1 | H18 | 109.5° | 114.0° |
| C12 | N1 | C6 | 122.1° | 111.0° |
| N1 | C12 | H2 | 108.8° | 109.4° |
| N1 | C6 | C9 | 124.5° | 120.9° |
| N1 | C6 | N2 | 116.6° | 120.8° |
| C9 | C6 | N2 | 119.0° | 118.3° |
| C6 | C9 | C10 | 140.8° | 135.1° |
| C6 | C9 | C8 | 114.3° | 118.7° |
| C6 | N2 | C7 | 119.8° | 121.1° |
| C9 | C10 | C11 | 108.0° | 106.8° |
| C10 | C9 | C8 | 105.0° | 106.2° |
| C9 | C10 | H13 | 126.0° | 126.7° |
| C10 | C11 | N4 | 110.1° | 109.8° |
| C11 | C10 | H13 | 126.0° | 126.5° |
| C10 | C11 | H14 | 124.9° | 125.1° |
| C9 | C8 | N4 | 109.4° | 107.1° |
| C9 | C8 | N3 | 127.6° | 118.5° |
| N2 | C7 | N3 | 127.6° | 122.7° |
| N2 | C7 | H12 | 116.2° | 118.6° |
| C11 | N4 | C8 | 107.5° | 110.1° |
| N4 | C11 | H14 | 125.0° | 125.1° |
| C11 | N4 | H15 | 126.2° | 125.0° |
| N4 | C8 | N3 | 123.0° | 134.3° |
| C8 | N4 | H15 | 126.3° | 124.9° |
| C8 | N3 | C7 | 111.6° | 120.7° |
| N3 | C7 | H12 | 116.2° | 118.6° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C5 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 120.0° | 119.9° |
| C4 | C3 | C2 | H7 | 120.0° | 119.9° |
| C3 | C4 | C5 | H8 | 120.8° | 120.0° |
| C3 | C4 | C5 | H9 | 120.8° | 119.9° |
| C4 | C3 | C2 | C1 | 179.3° | 62.3° |
| C4 | C3 | C2 | C12 | 55.5° | 57.7° |
| C3 | C4 | C5 | N1 | 47.0° | 59.1° |
| C4 | C3 | H6 | H7 | 120.1° | 120.1° |
| C4 | C3 | C2 | H1 | 61.5° | 177.6° |
| C3 | C4 | H8 | H9 | 117.5° | 120.1° |
| C3 | C4 | C5 | H11 | 167.7° | 60.8° |
| C3 | C4 | C5 | H10 | 73.7° | 179.2° |
| C2 | C3 | C4 | C5 | 53.4° | 57.6° |
| C3 | C2 | C1 | C12 | 124.8° | 119.8° |
| C3 | C2 | C1 | H1 | 118.3° | 120.1° |
| C3 | C2 | C12 | H1 | 117.8° | 120.0° |
| C3 | C2 | C12 | C13 | 68.4° | 179.2° |
| C3 | C2 | C12 | N1 | 54.3° | 59.1° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C3 | C2 | C12 | H2 | 174.5° | 60.8° |
| C3 | C2 | C1 | H3 | 180.0° | 60.1° |
| C3 | C2 | C1 | H5 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C2 | C3 | C4 | H8 | 67.4° | 177.6° |
| C2 | C3 | C4 | H9 | 174.2° | 62.3° |
| C4 | C5 | N1 | H11 | 120.7° | 119.9° |
| C4 | C5 | N1 | H10 | 120.7° | 120.1° |
| C4 | C5 | N1 | C12 | 43.3° | 61.7° |
| C4 | C5 | N1 | C6 | 127.4° | 174.2° |
| C5 | C4 | C3 | H6 | 66.5° | 62.3° |
| C5 | C4 | C3 | H7 | 173.4° | 177.6° |
| C5 | C4 | H8 | H9 | 117.5° | 120.1° |
| C4 | C5 | H11 | H10 | 117.9° | 120.0° |
| C1 | C2 | C12 | H1 | 117.1° | 120.1° |
| C1 | C2 | C12 | C13 | 56.7° | 59.3° |
| C1 | C2 | C12 | N1 | 179.5° | 60.8° |
| C1 | C2 | C3 | H6 | 60.7° | 177.8° |
| C1 | C2 | C3 | H7 | 59.3° | 57.7° |
| C1 | C2 | C12 | H2 | 60.4° | 179.2° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C2 | C12 | N1 | C5 | 47.2° | 61.7° |
| C2 | C12 | C13 | N1 | 125.2° | 120.1° |
| C2 | C12 | C13 | H2 | 116.6° | 120.0° |
| C2 | C12 | C13 | O1 | 177.4° | 173.6° |
| C2 | C12 | N1 | H2 | 119.3° | 120.0° |
| C2 | C12 | N1 | C6 | 123.5° | 174.2° |
| C12 | C2 | C3 | H6 | 64.4° | 62.3° |
| C12 | C2 | C3 | H7 | 175.5° | 177.6° |
| C12 | C2 | C1 | H3 | 55.2° | 179.9° |
| C12 | C2 | C1 | H5 | 64.8° | 60.2° |
| C12 | C2 | C1 | H4 | 175.2° | 59.8° |
| C2 | C12 | C13 | H17 | 62.8° | 66.5° |
| C2 | C12 | C13 | H16 | 57.5° | 53.5° |
| C5 | N1 | C12 | C13 | 76.0° | 178.3° |
| C5 | N1 | C12 | C6 | 170.7° | 124.1° |
| C5 | N1 | C6 | C9 | 20.2° | 118.4° |
| C5 | N1 | C6 | N2 | 159.3° | 61.7° |
| C5 | N1 | C12 | H2 | 166.4° | 58.3° |
| N1 | C5 | C4 | H8 | 73.8° | 179.1° |
| N1 | C5 | C4 | H9 | 167.8° | 60.8° |
| N1 | C5 | H11 | H10 | 117.9° | 120.0° |
| C12 | C13 | O1 | H17 | 119.8° | 120.0° |
| C12 | C13 | O1 | H16 | 119.9° | 120.1° |
| C13 | C12 | N1 | H2 | 117.6° | 120.0° |
| C13 | C12 | N1 | C6 | 113.3° | 54.1° |
| C12 | C13 | H17 | H16 | 120.4° | 120.0° |
| C13 | C12 | C2 | H1 | 173.8° | 60.8° |
| C12 | C13 | O1 | H18 | 180.0° | 180.0° |
| O1 | C13 | C12 | N1 | 57.4° | 66.4° |
| O1 | C13 | C12 | H2 | 60.7° | 53.6° |
| O1 | C13 | H17 | H16 | 120.4° | 120.0° |
| C12 | N1 | C6 | C9 | 169.9° | 117.4° |
| C12 | N1 | C6 | N2 | 10.6° | 62.6° |
| N1 | C12 | C13 | H17 | 62.4° | 53.5° |
| N1 | C12 | C13 | H16 | 177.3° | 173.5° |
| N1 | C12 | C2 | H1 | 63.4° | 179.1° |
| C12 | N1 | C5 | H11 | 163.9° | 58.2° |
| C12 | N1 | C5 | H10 | 77.4° | 178.3° |
| N1 | C6 | C9 | N2 | 179.5° | 180.0° |
| N1 | C6 | C9 | C10 | 1.1° | 0.0° |
| N1 | C6 | C9 | C8 | 179.3° | 180.0° |
| N1 | C6 | N2 | C7 | 178.7° | 180.0° |
| C6 | N1 | C12 | H2 | 4.2° | 65.9° |
| C6 | N1 | C5 | H11 | 6.7° | 65.9° |
| C6 | N1 | C5 | H10 | 111.9° | 54.1° |
| C6 | C9 | C10 | C8 | 179.6° | 180.0° |
| C6 | C9 | C10 | C11 | 179.6° | 180.0° |
| C9 | C6 | N2 | C7 | 0.9° | 0.0° |
| C6 | C9 | C8 | N4 | 179.7° | 180.0° |
| C6 | C9 | C8 | N3 | 0.4° | 0.0° |
| C6 | C9 | C10 | H13 | 0.4° | 0.0° |
| N2 | C6 | C9 | C10 | 179.5° | 180.0° |
| N2 | C6 | C9 | C8 | 0.1° | 0.0° |
| C6 | N2 | C7 | N3 | 2.0° | 0.0° |
| C6 | N2 | C7 | H12 | 178.0° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | N4 | 1.3° | 0.1° |
| C10 | C9 | C8 | N4 | 0.0° | 0.0° |
| C10 | C9 | C8 | N3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H14 | 178.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.1° |
| C10 | C11 | N4 | H14 | 180.0° | 179.9° |
| C10 | C11 | N4 | C8 | 1.3° | 0.1° |
| C10 | C11 | N4 | H15 | 178.7° | 180.0° |
| C9 | C8 | N4 | C11 | 0.8° | 0.0° |
| C9 | C8 | N4 | N3 | 179.4° | 180.0° |
| C9 | C8 | N3 | C7 | 1.2° | 0.0° |
| C8 | C9 | C10 | H13 | 179.3° | 180.0° |
| C9 | C8 | N4 | H15 | 179.2° | 180.0° |
| N2 | C7 | N3 | C8 | 2.1° | 0.0° |
| N2 | C7 | N3 | H12 | 180.0° | 179.9° |
| C11 | N4 | C8 | H15 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.8° | 179.9° |
| N4 | C11 | C10 | H13 | 178.7° | 180.0° |
| N4 | C8 | N3 | C7 | 179.5° | 180.0° |
| C8 | N4 | C11 | H14 | 178.7° | 180.0° |
| C8 | N3 | C7 | H12 | 177.9° | 180.0° |
| N3 | C8 | N4 | H15 | 0.2° | 0.0° |
| H6 | C3 | C2 | H1 | 178.5° | 57.7° |
| H6 | C3 | C4 | H8 | 172.7° | 57.7° |
| H6 | C3 | C4 | H9 | 54.3° | 177.8° |
| H7 | C3 | C2 | H1 | 58.5° | 62.4° |
| H7 | C3 | C4 | H8 | 52.6° | 62.5° |
| H7 | C3 | C4 | H9 | 65.8° | 57.7° |
| H2 | C12 | C13 | H17 | 179.4° | 173.5° |
| H2 | C12 | C13 | H16 | 59.1° | 66.5° |
| H2 | C12 | C2 | H1 | 56.8° | 59.2° |
| H3 | C1 | H5 | H4 | 120.0° | 120.1° |
| H3 | C1 | C2 | H1 | 61.7° | 60.1° |
| H5 | C1 | C2 | H1 | 178.3° | 59.9° |
| H4 | C1 | C2 | H1 | 58.3° | 179.9° |
| H13 | C10 | C11 | H14 | 1.3° | 0.0° |
| H14 | C11 | N4 | H15 | 1.3° | 0.1° |
| H17 | C13 | O1 | H18 | 60.2° | 60.0° |
| H16 | C13 | O1 | H18 | 60.1° | 59.9° |
| H8 | C4 | C5 | H11 | 46.9° | 59.2° |
| H8 | C4 | C5 | H10 | 165.5° | 60.8° |
| H9 | C4 | C5 | H11 | 71.5° | 179.3° |
| H9 | C4 | C5 | H10 | 47.1° | 59.3° |
