A1MCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C6 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | N4 | sing | 1.47Å | 1.48Å | |
| C7 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.35Å | |
| C5 | C3 | sing | 1.47Å | 1.50Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | N3 | sing | 1.39Å | 1.41Å | |
| N5 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H17 | 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) |
| C9 | C6 | C7 | 114.2° | 109.5° |
| C9 | C6 | C8 | 108.2° | 109.5° |
| C9 | C6 | N4 | 107.3° | 109.5° |
| C6 | C9 | H6 | 109.5° | 109.5° |
| C6 | C9 | H7 | 109.5° | 109.5° |
| C6 | C9 | H8 | 109.5° | 109.4° |
| C13 | C14 | C7 | 121.1° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H12 | 119.9° | 120.0° |
| C13 | C14 | H13 | 119.5° | 119.9° |
| C14 | C7 | C6 | 120.9° | 120.0° |
| C14 | C7 | C10 | 118.2° | 120.0° |
| C7 | C14 | H13 | 119.5° | 120.0° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C13 | C12 | H11 | 120.2° | 120.0° |
| C12 | C13 | H12 | 119.9° | 120.0° |
| O2 | C5 | N4 | 122.5° | 120.0° |
| O2 | C5 | C3 | 121.4° | 120.0° |
| C7 | C6 | C8 | 109.2° | 109.5° |
| C7 | C6 | N4 | 111.4° | 109.4° |
| C6 | C7 | C10 | 120.9° | 120.0° |
| C8 | C6 | N4 | 106.1° | 109.4° |
| C6 | C8 | H3 | 109.5° | 109.4° |
| C6 | C8 | H4 | 109.5° | 109.5° |
| C6 | C8 | H5 | 109.5° | 109.5° |
| C6 | N4 | C5 | 126.0° | 120.0° |
| C6 | N4 | H17 | 117.0° | 120.0° |
| C7 | C10 | C11 | 120.5° | 120.0° |
| C7 | C10 | H9 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.4° | 119.9° |
| C12 | C11 | H10 | 119.8° | 120.1° |
| C11 | C12 | H11 | 120.2° | 120.0° |
| N4 | C5 | C3 | 116.1° | 120.0° |
| C5 | N4 | H17 | 117.0° | 120.0° |
| C5 | C3 | C2 | 119.2° | 120.9° |
| C5 | C3 | C4 | 125.8° | 121.0° |
| C11 | C10 | H9 | 119.8° | 119.9° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C3 | C2 | N2 | 122.1° | 119.1° |
| C2 | C3 | C4 | 115.0° | 118.1° |
| C3 | C2 | H1 | 118.9° | 120.5° |
| C2 | N2 | C1 | 117.2° | 121.1° |
| N2 | C2 | H1 | 119.0° | 120.5° |
| C3 | C4 | O1 | 121.8° | 120.6° |
| C3 | C4 | N1 | 123.0° | 118.9° |
| N2 | C1 | N1 | 126.8° | 122.1° |
| N2 | C1 | N3 | 114.8° | 119.0° |
| O1 | C4 | N1 | 115.2° | 120.6° |
| C4 | O1 | H2 | 109.5° | 114.0° |
| C4 | N1 | C1 | 115.8° | 120.8° |
| N1 | C1 | N3 | 118.4° | 119.0° |
| C1 | N3 | N5 | 120.5° | 126.1° |
| C1 | N3 | C17 | 126.9° | 126.1° |
| N3 | N5 | C15 | 103.4° | 108.2° |
| N5 | N3 | C17 | 112.5° | 107.8° |
| N5 | C15 | C16 | 112.3° | 108.4° |
| N5 | C15 | H14 | 123.8° | 125.8° |
| N3 | C17 | C16 | 106.6° | 107.6° |
| N3 | C17 | H16 | 126.7° | 126.2° |
| C15 | C16 | C17 | 105.2° | 107.9° |
| C16 | C15 | H14 | 123.8° | 125.8° |
| C15 | C16 | H15 | 127.4° | 126.0° |
| C17 | C16 | H15 | 127.4° | 126.1° |
| C16 | C17 | H16 | 126.7° | 126.2° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C6 | C7 | C14 | 23.5° | 84.5° |
| C9 | C6 | C7 | C8 | 121.3° | 120.1° |
| C9 | C6 | C7 | N4 | 121.8° | 120.0° |
| C9 | C6 | C8 | N4 | 114.9° | 120.0° |
| C9 | C6 | C7 | C10 | 156.8° | 95.2° |
| C9 | C6 | N4 | C5 | 57.3° | 58.8° |
| C9 | C6 | C8 | H3 | 180.0° | 60.1° |
| C9 | C6 | C8 | H4 | 60.0° | 59.9° |
| C9 | C6 | C8 | H5 | 60.0° | 180.0° |
| C6 | C9 | H6 | H7 | 120.0° | 120.0° |
| C6 | C9 | H6 | H8 | 120.0° | 120.0° |
| C6 | C9 | H7 | H8 | 120.0° | 119.9° |
| C9 | C6 | N4 | H17 | 122.7° | 121.1° |
| C13 | C14 | C7 | H13 | 180.0° | 179.4° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C13 | C14 | C7 | C6 | 178.7° | 179.8° |
| C13 | C14 | C7 | C10 | 1.1° | 0.6° |
| C14 | C13 | C12 | C11 | 2.1° | 0.2° |
| C14 | C13 | C12 | H11 | 178.0° | 179.7° |
| C7 | C14 | C13 | C12 | 0.4° | 0.5° |
| C14 | C7 | C6 | C10 | 179.8° | 179.6° |
| C14 | C7 | C6 | C8 | 97.9° | 35.6° |
| C14 | C7 | C6 | N4 | 145.3° | 155.5° |
| C14 | C7 | C10 | C11 | 1.0° | 0.3° |
| C14 | C7 | C10 | H9 | 179.1° | 179.8° |
| C7 | C14 | C13 | H12 | 179.6° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 2.2° | 0.0° |
| C13 | C12 | C11 | H10 | 177.8° | 180.0° |
| C12 | C13 | C14 | H13 | 179.5° | 179.9° |
| O2 | C5 | N4 | C6 | 3.4° | 0.1° |
| O2 | C5 | N4 | C3 | 179.5° | 180.0° |
| O2 | C5 | C3 | C2 | 3.3° | 180.0° |
| O2 | C5 | C3 | C4 | 175.6° | 0.2° |
| O2 | C5 | N4 | H17 | 176.6° | 180.0° |
| C7 | C6 | C8 | N4 | 120.2° | 119.9° |
| C7 | C6 | N4 | C5 | 68.4° | 178.9° |
| C6 | C7 | C10 | C11 | 178.8° | 180.0° |
| C7 | C6 | C8 | H3 | 55.1° | 60.0° |
| C7 | C6 | C8 | H4 | 64.9° | 180.0° |
| C7 | C6 | C8 | H5 | 175.1° | 59.9° |
| C7 | C6 | C9 | H6 | 180.0° | 59.9° |
| C7 | C6 | C9 | H7 | 60.0° | 179.9° |
| C7 | C6 | C9 | H8 | 60.0° | 60.1° |
| C6 | C7 | C10 | H9 | 1.2° | 0.1° |
| C6 | C7 | C14 | H13 | 1.3° | 0.3° |
| C7 | C6 | N4 | H17 | 111.6° | 1.1° |
| C8 | C6 | C7 | C10 | 81.9° | 144.7° |
| C8 | C6 | N4 | C5 | 172.8° | 61.2° |
| C6 | C8 | H3 | H4 | 120.0° | 120.0° |
| C6 | C8 | H3 | H5 | 120.0° | 120.0° |
| C6 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C6 | C9 | H6 | 58.1° | 180.0° |
| C8 | C6 | C9 | H7 | 61.9° | 60.0° |
| C8 | C6 | C9 | H8 | 178.1° | 60.0° |
| C8 | C6 | N4 | H17 | 7.2° | 118.9° |
| N4 | C6 | C7 | C10 | 34.9° | 24.8° |
| C6 | N4 | C5 | H17 | 180.0° | 179.9° |
| C6 | N4 | C5 | C3 | 177.1° | 180.0° |
| N4 | C6 | C8 | H3 | 65.1° | 179.9° |
| N4 | C6 | C8 | H4 | 174.9° | 60.1° |
| N4 | C6 | C8 | H5 | 54.9° | 60.0° |
| N4 | C6 | C9 | H6 | 55.9° | 60.0° |
| N4 | C6 | C9 | H7 | 176.0° | 60.0° |
| N4 | C6 | C9 | H8 | 64.1° | 179.9° |
| C7 | C10 | C11 | C12 | 0.6° | 0.0° |
| C7 | C10 | C11 | H9 | 180.0° | 179.9° |
| C7 | C10 | C11 | H10 | 179.4° | 179.9° |
| C10 | C7 | C14 | H13 | 179.0° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 179.3° | 179.9° |
| C11 | C12 | C13 | H12 | 178.0° | 180.0° |
| N4 | C5 | C3 | C2 | 177.1° | 0.0° |
| N4 | C5 | C3 | C4 | 4.0° | 179.8° |
| C5 | C3 | C2 | C4 | 179.0° | 179.8° |
| C5 | C3 | C2 | N2 | 178.7° | 179.9° |
| C5 | C3 | C4 | O1 | 2.4° | 0.2° |
| C5 | C3 | C4 | N1 | 179.5° | 179.7° |
| C5 | C3 | C2 | H1 | 1.3° | 0.2° |
| C3 | C5 | N4 | H17 | 2.9° | 0.0° |
| C10 | C11 | C12 | H11 | 177.8° | 180.0° |
| C3 | C2 | N2 | H1 | 180.0° | 179.7° |
| C3 | C2 | N2 | C1 | 2.2° | 0.0° |
| C2 | C3 | C4 | O1 | 178.7° | 180.0° |
| C2 | C3 | C4 | N1 | 0.5° | 0.5° |
| N2 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | N2 | C1 | N1 | 3.4° | 0.0° |
| C2 | N2 | C1 | N3 | 178.9° | 179.7° |
| C3 | C4 | O1 | N1 | 178.3° | 179.5° |
| C3 | C4 | N1 | C1 | 0.5° | 0.5° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | O1 | H2 | 178.3° | 90.1° |
| N2 | C1 | N1 | C4 | 2.6° | 0.3° |
| N2 | C1 | N1 | N3 | 177.6° | 179.7° |
| N2 | C1 | N3 | N5 | 5.8° | 180.0° |
| N2 | C1 | N3 | C17 | 172.1° | 0.3° |
| C1 | N2 | C2 | H1 | 177.9° | 179.7° |
| O1 | C4 | N1 | C1 | 177.8° | 180.0° |
| C4 | N1 | C1 | N3 | 179.8° | 180.0° |
| N1 | C4 | O1 | H2 | 0.0° | 90.5° |
| N1 | C1 | N3 | N5 | 176.3° | 0.3° |
| N1 | C1 | N3 | C17 | 5.8° | 179.9° |
| C1 | N3 | N5 | C17 | 178.2° | 179.7° |
| C1 | N3 | N5 | C15 | 178.6° | 179.9° |
| C1 | N3 | C17 | C16 | 177.9° | 180.0° |
| C1 | N3 | C17 | H16 | 2.1° | 0.1° |
| N3 | N5 | C15 | C16 | 0.8° | 0.4° |
| N5 | N3 | C17 | C16 | 0.1° | 0.3° |
| N3 | N5 | C15 | H14 | 179.2° | 179.9° |
| N5 | N3 | C17 | H16 | 179.9° | 179.8° |
| C15 | N5 | N3 | C17 | 0.4° | 0.4° |
| N5 | C15 | C16 | H14 | 180.0° | 179.7° |
| N5 | C15 | C16 | C17 | 0.9° | 0.3° |
| N5 | C15 | C16 | H15 | 179.2° | 179.8° |
| N3 | C17 | C16 | C15 | 0.5° | 0.0° |
| N3 | C17 | C16 | H16 | 180.0° | 179.9° |
| N3 | C17 | C16 | H15 | 179.5° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 179.5° | 179.9° |
| C17 | C16 | C15 | H14 | 179.1° | 180.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.1° |
| H9 | C10 | C11 | H10 | 0.7° | 0.0° |
| H10 | C11 | C12 | H11 | 2.1° | 0.1° |
| H11 | C12 | C13 | H12 | 2.0° | 0.1° |
| H12 | C13 | C14 | H13 | 0.4° | 0.2° |
| H14 | C15 | C16 | H15 | 0.8° | 0.1° |
| H15 | C16 | C17 | H16 | 0.5° | 0.0° |
