A1BA7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C11 | sing | 1.40Å | 1.36Å | |
| F2 | C11 | sing | 1.40Å | 1.35Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C1 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C11 | F2 | 104.0° | 109.5° |
| F1 | C11 | C10 | 111.0° | 109.5° |
| F1 | C11 | C12 | 109.4° | 109.4° |
| F2 | C11 | C10 | 110.0° | 109.5° |
| F2 | C11 | C12 | 111.5° | 109.5° |
| C10 | C11 | C12 | 110.8° | 109.4° |
| C11 | C10 | C9 | 111.3° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H11 | 109.0° | 109.5° |
| C11 | C12 | C13 | 110.4° | 109.5° |
| C11 | C12 | H14 | 109.3° | 109.5° |
| C11 | C12 | H13 | 109.2° | 109.4° |
| C10 | C9 | C1 | 112.9° | 109.5° |
| C10 | C9 | H10 | 108.6° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.5° |
| C9 | C1 | C13 | 107.8° | 109.5° |
| C9 | C1 | C2 | 110.7° | 109.5° |
| C9 | C1 | O1 | 105.1° | 109.5° |
| C1 | C9 | H10 | 108.6° | 109.4° |
| C1 | C9 | H9 | 108.6° | 109.5° |
| C12 | C13 | C1 | 112.9° | 109.4° |
| C13 | C12 | H14 | 109.2° | 109.4° |
| C13 | C12 | H13 | 109.2° | 109.5° |
| C12 | C13 | H16 | 108.6° | 109.5° |
| C12 | C13 | H15 | 108.6° | 109.5° |
| C13 | C1 | C2 | 110.6° | 109.4° |
| C13 | C1 | O1 | 110.6° | 109.4° |
| C1 | C13 | H16 | 108.6° | 109.4° |
| C1 | C13 | H15 | 108.6° | 109.5° |
| C1 | C2 | N1 | 119.4° | 109.5° |
| C2 | C1 | O1 | 111.8° | 109.5° |
| C1 | C2 | H2 | 106.9° | 109.4° |
| C1 | C2 | H3 | 107.0° | 109.5° |
| C2 | N1 | C3 | 125.1° | 120.0° |
| N1 | C2 | H2 | 107.0° | 109.5° |
| N1 | C2 | H3 | 106.9° | 109.5° |
| C2 | N1 | H4 | 105.4° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C3 | C6 | 123.2° | 120.8° |
| N1 | C3 | N2 | 117.2° | 120.8° |
| C3 | N1 | H4 | 105.5° | 120.0° |
| C6 | C3 | N2 | 119.6° | 118.3° |
| C3 | C6 | C7 | 139.8° | 135.2° |
| C3 | C6 | C5 | 115.8° | 118.6° |
| C3 | N2 | C4 | 117.9° | 121.0° |
| C6 | C7 | C8 | 108.4° | 106.9° |
| C7 | C6 | C5 | 104.3° | 106.2° |
| C6 | C7 | H6 | 125.7° | 126.6° |
| C7 | C8 | N4 | 109.6° | 109.8° |
| C8 | C7 | H6 | 125.8° | 126.6° |
| C7 | C8 | H7 | 125.2° | 125.2° |
| C6 | C5 | N4 | 110.5° | 107.1° |
| C6 | C5 | N3 | 125.1° | 118.6° |
| N2 | C4 | N3 | 128.2° | 122.7° |
| N2 | C4 | H5 | 115.9° | 118.7° |
| C8 | N4 | C5 | 107.2° | 110.0° |
| N4 | C8 | H7 | 125.2° | 125.1° |
| C8 | N4 | H8 | 126.4° | 125.0° |
| N4 | C5 | N3 | 124.4° | 134.3° |
| C5 | N4 | H8 | 126.4° | 125.0° |
| C5 | N3 | C4 | 113.3° | 120.7° |
| N3 | C4 | H5 | 115.9° | 118.6° |
| H10 | C9 | H9 | 109.5° | 109.4° |
| H14 | C12 | H13 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.4° |
| H16 | C13 | H15 | 109.5° | 109.6° |
| H2 | C2 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C11 | F2 | C10 | 118.9° | 120.1° |
| F1 | C11 | F2 | C12 | 117.8° | 120.0° |
| F1 | C11 | C10 | C12 | 121.7° | 120.0° |
| F1 | C11 | C10 | C9 | 67.8° | 60.0° |
| F1 | C11 | C12 | C13 | 68.3° | 60.0° |
| F1 | C11 | C12 | H14 | 51.9° | 60.0° |
| F1 | C11 | C12 | H13 | 171.6° | 180.0° |
| F1 | C11 | C10 | H12 | 172.0° | 60.1° |
| F1 | C11 | C10 | H11 | 52.5° | 180.0° |
| F2 | C11 | C10 | C12 | 123.8° | 120.0° |
| F2 | C11 | C10 | C9 | 177.8° | 180.0° |
| F2 | C11 | C12 | C13 | 177.2° | 180.0° |
| F2 | C11 | C12 | H14 | 62.6° | 60.0° |
| F2 | C11 | C12 | H13 | 57.1° | 60.0° |
| F2 | C11 | C10 | H12 | 57.5° | 60.0° |
| F2 | C11 | C10 | H11 | 62.0° | 59.9° |
| C11 | C10 | C9 | H12 | 120.3° | 120.0° |
| C11 | C10 | C9 | H11 | 120.3° | 120.1° |
| C11 | C10 | C9 | C1 | 56.4° | 60.0° |
| C10 | C11 | C12 | C13 | 54.3° | 60.0° |
| C11 | C10 | C9 | H10 | 176.9° | 60.0° |
| C11 | C10 | C9 | H9 | 64.1° | 179.9° |
| C10 | C11 | C12 | H14 | 174.5° | 180.0° |
| C10 | C11 | C12 | H13 | 65.8° | 60.0° |
| C11 | C10 | H12 | H11 | 119.1° | 120.0° |
| C12 | C11 | C10 | C9 | 54.0° | 60.0° |
| C11 | C12 | C13 | H14 | 120.2° | 120.0° |
| C11 | C12 | C13 | H13 | 120.1° | 120.0° |
| C11 | C12 | C13 | C1 | 57.6° | 60.0° |
| C11 | C12 | H14 | H13 | 119.6° | 120.0° |
| C12 | C11 | C10 | H12 | 66.3° | 180.0° |
| C12 | C11 | C10 | H11 | 174.3° | 60.0° |
| C11 | C12 | C13 | H16 | 62.9° | 59.9° |
| C11 | C12 | C13 | H15 | 178.1° | 180.0° |
| C10 | C9 | C1 | H10 | 120.5° | 120.0° |
| C10 | C9 | C1 | H9 | 120.5° | 120.1° |
| C10 | C9 | C1 | C13 | 56.4° | 60.0° |
| C10 | C9 | C1 | C2 | 177.5° | 180.0° |
| C10 | C9 | C1 | O1 | 61.6° | 60.0° |
| C10 | C9 | H10 | H9 | 118.5° | 120.0° |
| C9 | C10 | H12 | H11 | 119.2° | 120.0° |
| C9 | C1 | C13 | C12 | 57.3° | 60.0° |
| C9 | C1 | C13 | C2 | 121.1° | 120.0° |
| C9 | C1 | C13 | O1 | 114.4° | 120.0° |
| C9 | C1 | C2 | O1 | 116.9° | 120.0° |
| C9 | C1 | C2 | N1 | 179.2° | 180.0° |
| C1 | C9 | H10 | H9 | 118.4° | 120.0° |
| C1 | C9 | C10 | H12 | 63.9° | 180.0° |
| C1 | C9 | C10 | H11 | 176.6° | 60.1° |
| C9 | C1 | C13 | H16 | 63.2° | 60.0° |
| C9 | C1 | C13 | H15 | 177.8° | 179.9° |
| C9 | C1 | C2 | H2 | 57.8° | 60.0° |
| C9 | C1 | C2 | H3 | 59.4° | 60.0° |
| C9 | C1 | O1 | H1 | 180.0° | 180.0° |
| C12 | C13 | C1 | H16 | 120.5° | 119.9° |
| C12 | C13 | C1 | H15 | 120.5° | 120.0° |
| C12 | C13 | C1 | C2 | 178.4° | 180.0° |
| C12 | C13 | C1 | O1 | 57.2° | 60.0° |
| C13 | C12 | H14 | H13 | 119.6° | 120.0° |
| C12 | C13 | H16 | H15 | 118.5° | 120.0° |
| C13 | C1 | C2 | O1 | 123.7° | 120.0° |
| C13 | C1 | C2 | N1 | 61.3° | 60.0° |
| C13 | C1 | C9 | H10 | 176.9° | 60.0° |
| C13 | C1 | C9 | H9 | 64.1° | 180.0° |
| C1 | C13 | C12 | H14 | 177.8° | 180.0° |
| C1 | C13 | C12 | H13 | 62.5° | 60.0° |
| C1 | C13 | H16 | H15 | 118.4° | 120.0° |
| C13 | C1 | C2 | H2 | 177.3° | 180.0° |
| C13 | C1 | C2 | H3 | 60.0° | 60.0° |
| C13 | C1 | O1 | H1 | 63.9° | 60.0° |
| C1 | C2 | N1 | H2 | 121.4° | 119.9° |
| C1 | C2 | N1 | H3 | 121.4° | 120.0° |
| C1 | C2 | N1 | C3 | 74.0° | 180.0° |
| C2 | C1 | C9 | H10 | 62.0° | 60.0° |
| C2 | C1 | C9 | H9 | 57.0° | 60.0° |
| C2 | C1 | C13 | H16 | 57.9° | 60.0° |
| C2 | C1 | C13 | H15 | 61.1° | 60.1° |
| C1 | C2 | H2 | H3 | 115.5° | 120.0° |
| C1 | C2 | N1 | H4 | 163.8° | 0.0° |
| C2 | C1 | O1 | H1 | 59.9° | 59.9° |
| N1 | C2 | C1 | O1 | 62.4° | 60.0° |
| C2 | N1 | C3 | H4 | 122.1° | 180.0° |
| C2 | N1 | C3 | C6 | 170.2° | 180.0° |
| C2 | N1 | C3 | N2 | 9.9° | 0.0° |
| N1 | C2 | H2 | H3 | 115.5° | 120.0° |
| O1 | C1 | C9 | H10 | 58.9° | 180.0° |
| O1 | C1 | C9 | H9 | 177.9° | 60.1° |
| O1 | C1 | C13 | H16 | 177.7° | 179.9° |
| O1 | C1 | C13 | H15 | 63.3° | 60.0° |
| O1 | C1 | C2 | H2 | 59.0° | 60.0° |
| O1 | C1 | C2 | H3 | 176.2° | 180.0° |
| N1 | C3 | C6 | N2 | 179.9° | 180.0° |
| N1 | C3 | C6 | C7 | 0.6° | 0.1° |
| N1 | C3 | C6 | C5 | 179.7° | 180.0° |
| N1 | C3 | N2 | C4 | 179.6° | 180.0° |
| C3 | N1 | C2 | H2 | 47.3° | 60.1° |
| C3 | N1 | C2 | H3 | 164.6° | 60.0° |
| C3 | C6 | C7 | C5 | 179.7° | 179.9° |
| C3 | C6 | C7 | C8 | 179.8° | 179.9° |
| C6 | C3 | N2 | C4 | 0.3° | 0.1° |
| C3 | C6 | C5 | N4 | 179.8° | 180.0° |
| C3 | C6 | C5 | N3 | 0.0° | 0.1° |
| C3 | C6 | C7 | H6 | 0.2° | 0.0° |
| C6 | C3 | N1 | H4 | 48.0° | 0.1° |
| N2 | C3 | C6 | C7 | 179.5° | 179.9° |
| N2 | C3 | C6 | C5 | 0.2° | 0.1° |
| C3 | N2 | C4 | N3 | 0.1° | 0.1° |
| C3 | N2 | C4 | H5 | 179.9° | 180.0° |
| N2 | C3 | N1 | H4 | 132.1° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | N4 | 0.2° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | N4 | H7 | 180.0° | 180.0° |
| C7 | C8 | N4 | C5 | 0.3° | 0.0° |
| C7 | C8 | N4 | H8 | 179.8° | 180.0° |
| C6 | C5 | N4 | C8 | 0.2° | 0.0° |
| C6 | C5 | N4 | N3 | 179.8° | 179.9° |
| C6 | C5 | N3 | C4 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 179.9° | 179.9° |
| C6 | C5 | N4 | H8 | 179.8° | 180.0° |
| N2 | C4 | N3 | C5 | 0.1° | 0.1° |
| N2 | C4 | N3 | H5 | 180.0° | 179.9° |
| C8 | N4 | C5 | H8 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 179.9° | 180.0° |
| N4 | C8 | C7 | H6 | 179.8° | 180.0° |
| N4 | C5 | N3 | C4 | 179.6° | 180.0° |
| C5 | N4 | C8 | H7 | 179.8° | 180.0° |
| C5 | N3 | C4 | H5 | 179.9° | 180.0° |
| N3 | C5 | N4 | H8 | 0.1° | 0.1° |
| H10 | C9 | C10 | H12 | 56.6° | 60.0° |
| H10 | C9 | C10 | H11 | 62.9° | 180.0° |
| H9 | C9 | C10 | H12 | 175.6° | 59.9° |
| H9 | C9 | C10 | H11 | 56.1° | 60.0° |
| H14 | C12 | C13 | H16 | 57.2° | 60.0° |
| H14 | C12 | C13 | H15 | 61.8° | 60.1° |
| H13 | C12 | C13 | H16 | 177.0° | 179.9° |
| H13 | C12 | C13 | H15 | 58.0° | 60.0° |
| H2 | C2 | N1 | H4 | 74.8° | 120.0° |
| H3 | C2 | N1 | H4 | 42.4° | 120.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.0° |
| H7 | C8 | N4 | H8 | 0.2° | 0.0° |
