A1A7Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.60Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C2 | sing | 1.51Å | 1.58Å | |
| C2 | N1 | sing | 1.46Å | 1.49Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| C3 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | 122.1° | 120.0° |
| C11 | C10 | H10 | 118.9° | 119.9° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C13 | C14 | C9 | 121.0° | 120.0° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| O1 | C1 | C2 | 109.9° | 109.5° |
| O1 | C1 | H4 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.4° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C1 | C2 | C9 | 109.3° | 109.5° |
| C1 | C2 | N1 | 110.3° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H1 | 107.9° | 109.5° |
| C10 | C9 | C14 | 117.6° | 120.0° |
| C10 | C9 | C2 | 121.1° | 120.0° |
| C9 | C10 | H10 | 119.0° | 120.1° |
| C14 | C9 | C2 | 121.4° | 120.0° |
| C9 | C14 | H14 | 119.5° | 120.0° |
| C9 | C2 | N1 | 111.9° | 109.5° |
| C9 | C2 | H1 | 108.1° | 109.5° |
| C2 | N1 | C3 | 127.7° | 120.1° |
| N1 | C2 | H1 | 109.3° | 109.4° |
| C2 | N1 | H5 | 104.8° | 120.0° |
| N1 | C3 | C6 | 124.9° | 120.9° |
| N1 | C3 | N2 | 117.3° | 120.8° |
| C3 | N1 | H5 | 104.7° | 120.0° |
| C6 | C3 | N2 | 117.7° | 118.4° |
| C3 | C6 | C7 | 141.5° | 135.1° |
| C3 | C6 | C5 | 114.2° | 118.7° |
| C3 | N2 | C4 | 120.4° | 121.0° |
| C6 | C7 | C8 | 109.3° | 106.8° |
| C7 | C6 | C5 | 104.3° | 106.2° |
| C6 | C7 | H7 | 125.4° | 126.6° |
| C7 | C8 | N4 | 108.7° | 109.8° |
| C8 | C7 | H7 | 125.3° | 126.6° |
| C7 | C8 | H8 | 125.7° | 125.1° |
| C6 | C5 | N4 | 110.5° | 107.1° |
| C6 | C5 | N3 | 129.2° | 118.5° |
| N2 | C4 | N3 | 127.6° | 122.8° |
| N2 | C4 | H6 | 116.2° | 118.6° |
| C8 | N4 | C5 | 107.2° | 110.1° |
| N4 | C8 | H8 | 125.7° | 125.1° |
| C8 | N4 | H9 | 126.4° | 125.0° |
| N4 | C5 | N3 | 120.3° | 134.4° |
| C5 | N4 | H9 | 126.4° | 124.9° |
| C5 | N3 | C4 | 110.9° | 120.7° |
| N3 | C4 | H6 | 116.2° | 118.6° |
| H4 | C1 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C9 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C11 | H11 | 179.6° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.3° |
| C11 | C10 | C9 | C2 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.3° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | C2 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| O1 | C1 | C2 | H4 | 120.1° | 120.1° |
| O1 | C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | C2 | C9 | 160.5° | 55.0° |
| O1 | C1 | C2 | N1 | 76.1° | 65.1° |
| O1 | C1 | H4 | H3 | 119.8° | 120.0° |
| O1 | C1 | C2 | H1 | 43.2° | 175.0° |
| C1 | C2 | C9 | C10 | 88.6° | 80.3° |
| C1 | C2 | C9 | C14 | 91.7° | 100.0° |
| C1 | C2 | C9 | N1 | 122.4° | 120.0° |
| C1 | C2 | C9 | H1 | 117.2° | 120.0° |
| C1 | C2 | N1 | H1 | 118.5° | 120.0° |
| C1 | C2 | N1 | C3 | 143.6° | 84.9° |
| C2 | C1 | H4 | H3 | 119.8° | 120.0° |
| C1 | C2 | N1 | H5 | 21.2° | 95.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C10 | C9 | C14 | C2 | 179.7° | 179.7° |
| C10 | C9 | C2 | N1 | 33.8° | 39.7° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C9 | C2 | H1 | 154.1° | 159.7° |
| C14 | C9 | C2 | N1 | 145.9° | 139.9° |
| C14 | C9 | C10 | H10 | 179.8° | 179.7° |
| C9 | C14 | C13 | H13 | 179.9° | 179.7° |
| C14 | C9 | C2 | H1 | 25.5° | 20.0° |
| C9 | C2 | N1 | H1 | 119.6° | 120.0° |
| C9 | C2 | N1 | C3 | 94.5° | 155.0° |
| C2 | C9 | C14 | H14 | 0.2° | 0.0° |
| C9 | C2 | C1 | H4 | 79.4° | 175.1° |
| C9 | C2 | C1 | H3 | 40.4° | 65.0° |
| C2 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C2 | N1 | H5 | 143.1° | 25.0° |
| C2 | N1 | C3 | H5 | 122.4° | 180.0° |
| C2 | N1 | C3 | C6 | 164.7° | 180.0° |
| C2 | N1 | C3 | N2 | 15.6° | 0.1° |
| N1 | C2 | C1 | H4 | 43.9° | 55.0° |
| N1 | C2 | C1 | H3 | 163.8° | 175.0° |
| N1 | C3 | C6 | N2 | 179.7° | 179.9° |
| N1 | C3 | C6 | C7 | 0.1° | 0.0° |
| N1 | C3 | C6 | C5 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 179.9° | 180.0° |
| C3 | N1 | C2 | H1 | 25.1° | 35.0° |
| C3 | C6 | C7 | C5 | 179.7° | 180.0° |
| C3 | C6 | C7 | C8 | 179.8° | 179.9° |
| C6 | C3 | N2 | C4 | 0.2° | 0.1° |
| C3 | C6 | C5 | N4 | 179.6° | 180.0° |
| C3 | C6 | C5 | N3 | 0.4° | 0.0° |
| C3 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | C3 | N1 | H5 | 72.9° | 0.0° |
| N2 | C3 | C6 | C7 | 179.6° | 180.0° |
| N2 | C3 | C6 | C5 | 0.0° | 0.0° |
| C3 | N2 | C4 | N3 | 0.1° | 0.1° |
| C3 | N2 | C4 | H6 | 180.0° | 180.0° |
| N2 | C3 | N1 | H5 | 106.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 0.4° | 0.0° |
| C7 | C6 | C5 | N4 | 0.2° | 0.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | N4 | H8 | 180.0° | 180.0° |
| C7 | C8 | N4 | C5 | 0.4° | 0.0° |
| C7 | C8 | N4 | H9 | 179.6° | 180.0° |
| C6 | C5 | N4 | C8 | 0.4° | 0.0° |
| C6 | C5 | N4 | N3 | 180.0° | 180.0° |
| C6 | C5 | N3 | C4 | 0.6° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | N4 | H9 | 179.6° | 180.0° |
| N2 | C4 | N3 | C5 | 0.4° | 0.0° |
| N2 | C4 | N3 | H6 | 180.0° | 179.9° |
| C8 | N4 | C5 | H9 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 179.6° | 180.0° |
| N4 | C8 | C7 | H7 | 179.6° | 180.0° |
| N4 | C5 | N3 | C4 | 179.4° | 180.0° |
| C5 | N4 | C8 | H8 | 179.6° | 180.0° |
| C5 | N3 | C4 | H6 | 179.6° | 180.0° |
| N3 | C5 | N4 | H9 | 0.4° | 0.0° |
| H12 | C12 | C11 | H11 | 0.4° | 0.3° |
| H12 | C12 | C13 | H13 | 0.4° | 0.3° |
| H14 | C14 | C13 | H13 | 0.1° | 0.3° |
| H4 | C1 | C2 | H1 | 163.3° | 64.9° |
| H4 | C1 | O1 | H2 | 59.9° | 59.9° |
| H3 | C1 | C2 | H1 | 76.9° | 55.0° |
| H3 | C1 | O1 | H2 | 60.0° | 60.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.3° |
| H1 | C2 | N1 | H5 | 97.2° | 145.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H8 | C8 | N4 | H9 | 0.4° | 0.0° |
