A1A7E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.55Å | 1.56Å | |
| C3 | C4 | sing | 1.54Å | 1.59Å | |
| C10 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.59Å | |
| C2 | C1 | sing | 1.51Å | 1.56Å | |
| C4 | N1 | sing | 1.47Å | 1.53Å | |
| C1 | N1 | sing | 1.34Å | 1.43Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.44Å | |
| N2 | C11 | sing | 1.38Å | 1.42Å | |
| C11 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.46Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.74Å | |
| C16 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.6° | 120.1° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C7 | C6 | C5 | 121.1° | 120.0° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C9 | C10 | C5 | 121.5° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 119.3° | 120.0° |
| C6 | C5 | C10 | 118.0° | 120.0° |
| C6 | C5 | C4 | 121.6° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C2 | C3 | C4 | 105.0° | 101.7° |
| C3 | C2 | C1 | 103.1° | 104.2° |
| C2 | C3 | H4 | 110.6° | 111.0° |
| C2 | C3 | H5 | 110.6° | 111.0° |
| C3 | C2 | H3 | 111.0° | 110.5° |
| C3 | C2 | H2 | 111.0° | 110.5° |
| C3 | C4 | C5 | 116.0° | 110.3° |
| C3 | C4 | N1 | 102.9° | 105.5° |
| C4 | C3 | H4 | 110.6° | 111.0° |
| C4 | C3 | H5 | 110.6° | 111.0° |
| C3 | C4 | H1 | 108.2° | 110.2° |
| C10 | C5 | C4 | 120.3° | 120.0° |
| C5 | C10 | H10 | 119.2° | 120.0° |
| C5 | C4 | N1 | 112.3° | 110.3° |
| C5 | C4 | H1 | 108.2° | 110.3° |
| C2 | C1 | N1 | 109.9° | 110.1° |
| C2 | C1 | O1 | 124.6° | 125.0° |
| C1 | C2 | H3 | 111.0° | 110.4° |
| C1 | C2 | H2 | 111.0° | 110.5° |
| C4 | N1 | C1 | 110.7° | 111.3° |
| C4 | N1 | N2 | 120.4° | 124.4° |
| N1 | C4 | H1 | 108.9° | 110.2° |
| N1 | C1 | O1 | 125.5° | 124.9° |
| C1 | N1 | N2 | 128.9° | 124.3° |
| N1 | N2 | C11 | 124.6° | 120.0° |
| N1 | N2 | H11 | 105.6° | 120.0° |
| N2 | C11 | N3 | 119.5° | 120.8° |
| N2 | C11 | C14 | 122.1° | 120.8° |
| C11 | N2 | H11 | 105.6° | 120.0° |
| N3 | C11 | C14 | 118.3° | 118.3° |
| C11 | N3 | C12 | 120.6° | 121.0° |
| C11 | C14 | C15 | 140.4° | 135.1° |
| C11 | C14 | C13 | 114.7° | 118.7° |
| C14 | C15 | C16 | 107.1° | 106.8° |
| C15 | C14 | C13 | 104.9° | 106.2° |
| C14 | C15 | H13 | 126.4° | 126.6° |
| C15 | C16 | CL1 | 134.0° | 125.1° |
| C15 | C16 | N5 | 107.7° | 109.8° |
| C16 | C15 | H13 | 126.5° | 126.6° |
| N3 | C12 | N4 | 125.2° | 122.7° |
| N3 | C12 | H12 | 117.4° | 118.6° |
| C14 | C13 | N5 | 106.7° | 107.2° |
| C14 | C13 | N4 | 125.6° | 118.6° |
| CL1 | C16 | N5 | 118.3° | 125.1° |
| C16 | N5 | C13 | 113.6° | 110.0° |
| C16 | N5 | H14 | 123.2° | 125.0° |
| C12 | N4 | C13 | 115.6° | 120.7° |
| N4 | C12 | H12 | 117.4° | 118.6° |
| N5 | C13 | N4 | 127.7° | 134.2° |
| C13 | N5 | H14 | 123.2° | 125.0° |
| H4 | C3 | H5 | 109.5° | 110.9° |
| H3 | C2 | H2 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H6 | 179.3° | 179.8° |
| C7 | C8 | C9 | H9 | 179.8° | 179.7° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.4° |
| C8 | C9 | C10 | C5 | 0.2° | 0.6° |
| C8 | C9 | C10 | H10 | 179.8° | 179.4° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | C10 | 1.1° | 0.2° |
| C7 | C6 | C5 | C4 | 179.4° | 179.8° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 0.9° | 0.5° |
| C9 | C10 | C5 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 179.2° | 179.5° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 77.9° | 100.0° |
| C6 | C5 | C10 | C4 | 178.3° | 180.0° |
| C6 | C5 | C4 | N1 | 40.1° | 143.9° |
| C6 | C5 | C10 | H10 | 179.1° | 179.5° |
| C6 | C5 | C4 | H1 | 160.4° | 22.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| C2 | C3 | C4 | H4 | 119.3° | 118.1° |
| C2 | C3 | C4 | H5 | 119.3° | 118.1° |
| C2 | C3 | C4 | C5 | 150.8° | 144.4° |
| C3 | C2 | C1 | H3 | 119.0° | 118.6° |
| C3 | C2 | C1 | H2 | 119.0° | 118.7° |
| C2 | C3 | C4 | N1 | 27.8° | 25.4° |
| C3 | C2 | C1 | N1 | 17.3° | 16.3° |
| C3 | C2 | C1 | O1 | 162.2° | 163.7° |
| C2 | C3 | H4 | H5 | 122.0° | 123.8° |
| C3 | C2 | H3 | H2 | 123.0° | 122.6° |
| C2 | C3 | C4 | H1 | 87.5° | 93.5° |
| C3 | C4 | C5 | C10 | 103.9° | 80.0° |
| C3 | C4 | C5 | N1 | 118.0° | 116.1° |
| C3 | C4 | C5 | H1 | 121.7° | 122.0° |
| C4 | C3 | C2 | C1 | 27.3° | 24.8° |
| C3 | C4 | N1 | H1 | 114.7° | 119.0° |
| C3 | C4 | N1 | C1 | 17.6° | 17.0° |
| C3 | C4 | N1 | N2 | 162.1° | 163.0° |
| C4 | C3 | H4 | H5 | 122.0° | 123.8° |
| C4 | C3 | C2 | H3 | 146.3° | 143.5° |
| C4 | C3 | C2 | H2 | 91.7° | 93.9° |
| C10 | C5 | C4 | N1 | 138.1° | 36.1° |
| C10 | C5 | C6 | H6 | 178.9° | 180.0° |
| C5 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C5 | C4 | H1 | 17.9° | 158.0° |
| C5 | C4 | N1 | H1 | 119.8° | 122.0° |
| C5 | C4 | N1 | C1 | 143.1° | 136.0° |
| C5 | C4 | N1 | N2 | 36.6° | 43.9° |
| C5 | C4 | C3 | H4 | 89.9° | 97.5° |
| C5 | C4 | C3 | H5 | 31.5° | 26.3° |
| C4 | C5 | C6 | H6 | 0.6° | 0.0° |
| C4 | C5 | C10 | H10 | 0.8° | 0.5° |
| C2 | C1 | N1 | C4 | 0.5° | 0.3° |
| C2 | C1 | N1 | O1 | 179.4° | 180.0° |
| C2 | C1 | N1 | N2 | 179.2° | 179.6° |
| C1 | C2 | C3 | H4 | 146.7° | 142.9° |
| C1 | C2 | C3 | H5 | 91.9° | 93.3° |
| C1 | C2 | H3 | H2 | 123.0° | 122.6° |
| C4 | N1 | C1 | N2 | 179.7° | 179.9° |
| C4 | N1 | C1 | O1 | 180.0° | 179.6° |
| C4 | N1 | N2 | C11 | 98.7° | 105.0° |
| C4 | N1 | N2 | H11 | 23.4° | 75.2° |
| N1 | C4 | C3 | H4 | 147.1° | 143.5° |
| N1 | C4 | C3 | H5 | 91.5° | 92.7° |
| C1 | N1 | N2 | C11 | 81.6° | 75.1° |
| C1 | N1 | N2 | H11 | 156.3° | 104.7° |
| N1 | C1 | C2 | H3 | 136.2° | 135.0° |
| N1 | C1 | C2 | H2 | 101.7° | 102.4° |
| C1 | N1 | C4 | H1 | 97.0° | 102.0° |
| O1 | C1 | N1 | N2 | 0.3° | 0.4° |
| O1 | C1 | C2 | H3 | 43.2° | 45.1° |
| O1 | C1 | C2 | H2 | 78.8° | 77.5° |
| N1 | N2 | C11 | H11 | 122.1° | 179.8° |
| N1 | N2 | C11 | N3 | 6.2° | 0.3° |
| N1 | N2 | C11 | C14 | 173.5° | 179.8° |
| N2 | N1 | C4 | H1 | 83.3° | 78.1° |
| N2 | C11 | N3 | C14 | 179.7° | 180.0° |
| N2 | C11 | C14 | C15 | 0.1° | 0.3° |
| N2 | C11 | N3 | C12 | 179.7° | 180.0° |
| N2 | C11 | C14 | C13 | 179.8° | 179.8° |
| N3 | C11 | C14 | C15 | 179.6° | 179.7° |
| N3 | C11 | C14 | C13 | 0.1° | 0.2° |
| C11 | N3 | C12 | N4 | 0.2° | 0.0° |
| N3 | C11 | N2 | H11 | 115.8° | 180.0° |
| C11 | N3 | C12 | H12 | 179.8° | 179.7° |
| C11 | C14 | C15 | C13 | 179.7° | 179.9° |
| C11 | C14 | C15 | C16 | 179.5° | 179.9° |
| C14 | C11 | N3 | C12 | 0.1° | 0.0° |
| C11 | C14 | C13 | N5 | 179.8° | 180.0° |
| C11 | C14 | C13 | N4 | 0.1° | 0.5° |
| C14 | C11 | N2 | H11 | 64.4° | 0.0° |
| C11 | C14 | C15 | H13 | 0.5° | 0.1° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | CL1 | 180.0° | 179.9° |
| C14 | C15 | C16 | N5 | 0.4° | 0.0° |
| C15 | C14 | C13 | N5 | 0.1° | 0.1° |
| C15 | C14 | C13 | N4 | 179.7° | 179.4° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | CL1 | N5 | 179.6° | 179.9° |
| C15 | C16 | N5 | C13 | 0.4° | 0.0° |
| C15 | C16 | N5 | H14 | 179.5° | 180.0° |
| N3 | C12 | N4 | H12 | 180.0° | 179.7° |
| N3 | C12 | N4 | C13 | 0.2° | 0.3° |
| C14 | C13 | N5 | C16 | 0.3° | 0.1° |
| C14 | C13 | N4 | C12 | 0.1° | 0.6° |
| C14 | C13 | N5 | N4 | 179.8° | 179.4° |
| C13 | C14 | C15 | H13 | 179.9° | 180.0° |
| C14 | C13 | N5 | H14 | 179.7° | 180.0° |
| CL1 | C16 | N5 | C13 | 179.9° | 180.0° |
| CL1 | C16 | C15 | H13 | 0.0° | 0.0° |
| CL1 | C16 | N5 | H14 | 0.2° | 0.1° |
| C16 | N5 | C13 | H14 | 180.0° | 179.9° |
| C16 | N5 | C13 | N4 | 179.5° | 179.3° |
| N5 | C16 | C15 | H13 | 179.7° | 179.9° |
| C12 | N4 | C13 | N5 | 179.7° | 179.9° |
| C13 | N4 | C12 | H12 | 179.8° | 180.0° |
| N4 | C13 | N5 | H14 | 0.6° | 0.6° |
| H4 | C3 | C2 | H3 | 94.4° | 98.4° |
| H4 | C3 | C2 | H2 | 27.7° | 24.2° |
| H4 | C3 | C4 | H1 | 31.9° | 24.6° |
| H5 | C3 | C2 | H3 | 27.0° | 25.3° |
| H5 | C3 | C2 | H2 | 149.1° | 148.0° |
| H5 | C3 | C4 | H1 | 153.3° | 148.4° |
| H6 | C6 | C7 | H7 | 0.7° | 0.3° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H9 | C9 | C8 | H8 | 0.2° | 0.3° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
