A1A1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| N1 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.38Å | Aromatic |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| N2 | C5 | sing | 1.39Å | 1.43Å | |
| N2 | C6 | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.37Å | 1.45Å | Aromatic |
| N3 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C8 | doub | 1.31Å | 1.36Å | Aromatic |
| N4 | C9 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| N5 | C8 | sing | 1.38Å | 1.39Å | |
| C6 | C7 | sing | 1.51Å | 1.58Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | HC13 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å | |
| C1 | H1_3 | sing | 1.09Å | 1.10Å | |
| C1 | H1_2 | sing | 1.09Å | 1.10Å | |
| C1 | H1_1 | sing | 1.09Å | 1.10Å | |
| C2 | H2_1 | sing | 1.09Å | 1.10Å | |
| C2 | H2_2 | sing | 1.09Å | 1.10Å | |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C7 | H7_2 | sing | 1.09Å | 1.10Å | |
| C7 | H7_1 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N5 | H5_1 | sing | 0.97Å | 1.00Å | |
| N5 | H5_2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.5° | 109.5° |
| C2 | C1 | H1_3 | 109.5° | 109.5° |
| C2 | C1 | H1_2 | 109.5° | 109.5° |
| C2 | C1 | H1_1 | 109.4° | 109.5° |
| C1 | C2 | H2_1 | 106.9° | 109.5° |
| C1 | C2 | H2_2 | 106.9° | 109.5° |
| C4 | N1 | C5 | 116.5° | 121.6° |
| N1 | C4 | C3 | 126.2° | 120.9° |
| N1 | C4 | HC4 | 116.9° | 119.6° |
| N1 | C5 | N2 | 121.0° | 119.7° |
| N1 | C5 | C15 | 120.1° | 120.6° |
| O1 | C6 | N2 | 120.3° | 120.0° |
| O1 | C6 | C7 | 122.8° | 120.0° |
| C2 | C3 | C4 | 124.4° | 120.4° |
| C2 | C3 | C16 | 120.4° | 120.3° |
| C3 | C2 | H2_1 | 106.9° | 109.5° |
| C3 | C2 | H2_2 | 106.9° | 109.5° |
| C5 | N2 | C6 | 131.4° | 120.0° |
| N2 | C5 | C15 | 118.6° | 119.7° |
| C5 | N2 | HN2 | 114.3° | 120.0° |
| N2 | C6 | C7 | 116.9° | 120.0° |
| C6 | N2 | HN2 | 114.3° | 120.1° |
| C4 | C3 | C16 | 115.2° | 119.3° |
| C3 | C4 | HC4 | 116.9° | 119.6° |
| C3 | C16 | C15 | 120.8° | 118.5° |
| C3 | C16 | HC16 | 119.6° | 120.7° |
| C7 | N3 | C8 | 128.6° | 126.4° |
| C7 | N3 | C10 | 127.0° | 126.4° |
| N3 | C7 | C6 | 115.1° | 109.5° |
| N3 | C7 | H7_2 | 108.0° | 109.5° |
| N3 | C7 | H7_1 | 108.1° | 109.4° |
| C8 | N3 | C10 | 104.4° | 107.2° |
| N3 | C8 | N4 | 113.3° | 109.9° |
| N3 | C8 | N5 | 121.0° | 125.0° |
| N3 | C10 | C9 | 107.0° | 106.2° |
| N3 | C10 | C11 | 130.1° | 133.8° |
| C8 | N4 | C9 | 102.3° | 109.6° |
| N4 | C8 | N5 | 125.7° | 125.1° |
| N4 | C9 | C10 | 113.0° | 107.1° |
| N4 | C9 | C14 | 127.7° | 133.4° |
| C5 | C15 | C16 | 121.0° | 119.1° |
| C5 | C15 | HC15 | 119.5° | 120.4° |
| C8 | N5 | H5_1 | 109.5° | 120.0° |
| C8 | N5 | H5_2 | 109.4° | 120.0° |
| C6 | C7 | H7_2 | 108.0° | 109.5° |
| C6 | C7 | H7_1 | 108.0° | 109.5° |
| C10 | C9 | C14 | 119.3° | 119.5° |
| C9 | C10 | C11 | 122.8° | 120.0° |
| C9 | C14 | C13 | 118.4° | 119.8° |
| C9 | C14 | HC14 | 120.8° | 120.1° |
| C10 | C11 | C12 | 116.8° | 119.8° |
| C10 | C11 | HC11 | 121.6° | 120.1° |
| C11 | C12 | C13 | 120.5° | 120.5° |
| C12 | C11 | HC11 | 121.6° | 120.1° |
| C11 | C12 | HC12 | 119.8° | 119.8° |
| C12 | C13 | C14 | 122.3° | 120.5° |
| C12 | C13 | HC13 | 118.9° | 119.8° |
| C13 | C12 | HC12 | 119.8° | 119.8° |
| C14 | C13 | HC13 | 118.9° | 119.7° |
| C13 | C14 | HC14 | 120.8° | 120.1° |
| C16 | C15 | HC15 | 119.5° | 120.5° |
| C15 | C16 | HC16 | 119.6° | 120.7° |
| H1_3 | C1 | H1_2 | 109.5° | 109.4° |
| H1_3 | C1 | H1_1 | 109.5° | 109.5° |
| H1_2 | C1 | H1_1 | 109.5° | 109.5° |
| H2_1 | C2 | H2_2 | 109.5° | 109.5° |
| H7_2 | C7 | H7_1 | 109.5° | 109.4° |
| H5_1 | N5 | H5_2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2_1 | 121.4° | 120.0° |
| C1 | C2 | C3 | H2_2 | 121.4° | 120.0° |
| C1 | C2 | C3 | C4 | 67.5° | 90.0° |
| C1 | C2 | C3 | C16 | 114.6° | 90.1° |
| C2 | C1 | H1_3 | H1_2 | 120.0° | 120.0° |
| C2 | C1 | H1_3 | H1_1 | 120.0° | 120.1° |
| C2 | C1 | H1_2 | H1_1 | 120.0° | 120.0° |
| C1 | C2 | H2_1 | H2_2 | 115.5° | 120.0° |
| N1 | C4 | C3 | C2 | 178.1° | 180.0° |
| C4 | N1 | C5 | N2 | 178.0° | 180.0° |
| N1 | C4 | C3 | HC4 | 180.0° | 180.0° |
| N1 | C4 | C3 | C16 | 0.2° | 0.0° |
| C4 | N1 | C5 | C15 | 2.9° | 0.5° |
| N1 | C5 | N2 | C15 | 175.2° | 179.5° |
| N1 | C5 | N2 | C6 | 23.4° | 4.5° |
| C5 | N1 | C4 | C3 | 1.6° | 0.3° |
| N1 | C5 | C15 | C16 | 2.6° | 0.5° |
| N1 | C5 | C15 | HC15 | 177.4° | 179.7° |
| C5 | N1 | C4 | HC4 | 178.4° | 179.8° |
| N1 | C5 | N2 | HN2 | 156.7° | 175.4° |
| O1 | C6 | N2 | C5 | 3.7° | 5.0° |
| O1 | C6 | N2 | C7 | 179.3° | 180.0° |
| O1 | C6 | C7 | N3 | 17.0° | 0.0° |
| O1 | C6 | C7 | H7_2 | 103.8° | 120.0° |
| O1 | C6 | C7 | H7_1 | 137.8° | 120.0° |
| O1 | C6 | N2 | HN2 | 176.3° | 174.9° |
| C2 | C3 | C4 | C16 | 177.9° | 180.0° |
| C2 | C3 | C16 | C15 | 178.6° | 180.0° |
| C2 | C3 | C16 | HC16 | 1.4° | 0.1° |
| C3 | C2 | C1 | H1_3 | 180.0° | 59.9° |
| C3 | C2 | C1 | H1_2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1_1 | 60.0° | 180.0° |
| C3 | C2 | H2_1 | H2_2 | 115.4° | 120.0° |
| C2 | C3 | C4 | HC4 | 1.9° | 0.1° |
| C5 | N2 | C6 | HN2 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 177.0° | 175.0° |
| N2 | C5 | C15 | C16 | 177.8° | 180.0° |
| N2 | C5 | C15 | HC15 | 2.2° | 0.2° |
| N2 | C6 | C7 | N3 | 162.3° | 179.9° |
| C6 | N2 | C5 | C15 | 161.4° | 175.0° |
| N2 | C6 | C7 | H7_2 | 76.9° | 60.0° |
| N2 | C6 | C7 | H7_1 | 41.4° | 60.0° |
| C4 | C3 | C16 | C15 | 0.6° | 0.0° |
| C4 | C3 | C16 | HC16 | 179.4° | 179.9° |
| C4 | C3 | C2 | H2_1 | 171.0° | 30.0° |
| C4 | C3 | C2 | H2_2 | 53.9° | 150.0° |
| C3 | C16 | C15 | C5 | 0.7° | 0.3° |
| C3 | C16 | C15 | HC16 | 180.0° | 179.9° |
| C3 | C16 | C15 | HC15 | 179.3° | 180.0° |
| C16 | C3 | C2 | H2_1 | 6.8° | 150.0° |
| C16 | C3 | C2 | H2_2 | 123.9° | 30.0° |
| C16 | C3 | C4 | HC4 | 179.8° | 180.0° |
| C7 | N3 | C8 | C10 | 179.5° | 179.0° |
| C7 | N3 | C8 | N4 | 179.9° | 180.0° |
| C7 | N3 | C8 | N5 | 0.1° | 0.9° |
| N3 | C7 | C6 | H7_2 | 120.8° | 120.1° |
| N3 | C7 | C6 | H7_1 | 120.8° | 120.0° |
| C7 | N3 | C10 | C9 | 179.7° | 180.0° |
| C7 | N3 | C10 | C11 | 0.4° | 0.7° |
| N3 | C7 | H7_2 | H7_1 | 117.5° | 120.0° |
| N3 | C8 | N4 | N5 | 179.8° | 179.0° |
| N3 | C8 | N4 | C9 | 0.2° | 0.7° |
| C8 | N3 | C7 | C6 | 78.2° | 90.0° |
| C8 | N3 | C10 | C9 | 0.8° | 0.9° |
| C8 | N3 | C10 | C11 | 179.9° | 179.8° |
| C8 | N3 | C7 | H7_2 | 161.0° | 30.0° |
| C8 | N3 | C7 | H7_1 | 42.6° | 150.0° |
| N3 | C8 | N5 | H5_1 | 179.7° | 0.0° |
| N3 | C8 | N5 | H5_2 | 60.2° | 180.0° |
| C10 | N3 | C8 | N4 | 0.4° | 1.0° |
| N3 | C10 | C9 | N4 | 1.0° | 0.6° |
| C10 | N3 | C8 | N5 | 179.4° | 180.0° |
| C10 | N3 | C7 | C6 | 102.4° | 88.8° |
| N3 | C10 | C9 | C11 | 179.4° | 179.4° |
| N3 | C10 | C9 | C14 | 180.0° | 179.9° |
| N3 | C10 | C11 | C12 | 179.1° | 180.0° |
| N3 | C10 | C11 | HC11 | 0.9° | 0.5° |
| C10 | N3 | C7 | H7_2 | 18.4° | 151.1° |
| C10 | N3 | C7 | H7_1 | 136.8° | 31.2° |
| C8 | N4 | C9 | C10 | 0.7° | 0.0° |
| C8 | N4 | C9 | C14 | 179.7° | 179.3° |
| N4 | C8 | N5 | H5_1 | 0.0° | 178.8° |
| N4 | C8 | N5 | H5_2 | 120.0° | 1.1° |
| C9 | N4 | C8 | N5 | 179.9° | 179.7° |
| N4 | C9 | C10 | C14 | 179.0° | 179.5° |
| N4 | C9 | C10 | C11 | 179.7° | 180.0° |
| N4 | C9 | C14 | C13 | 179.7° | 179.4° |
| N4 | C9 | C14 | HC14 | 0.4° | 0.7° |
| C5 | C15 | C16 | HC15 | 180.0° | 179.8° |
| C5 | C15 | C16 | HC16 | 179.2° | 179.8° |
| C15 | C5 | N2 | HN2 | 18.5° | 5.1° |
| C8 | N5 | H5_1 | H5_2 | 120.0° | 180.0° |
| C6 | C7 | H7_2 | H7_1 | 117.4° | 120.0° |
| C7 | C6 | N2 | HN2 | 3.0° | 5.2° |
| C9 | C10 | C11 | C12 | 0.1° | 0.8° |
| C10 | C9 | C14 | C13 | 0.8° | 0.0° |
| C9 | C10 | C11 | HC11 | 179.9° | 179.7° |
| C10 | C9 | C14 | HC14 | 179.2° | 179.9° |
| C14 | C9 | C10 | C11 | 0.6° | 0.5° |
| C9 | C14 | C13 | C12 | 0.2° | 0.2° |
| C9 | C14 | C13 | HC14 | 180.0° | 179.9° |
| C9 | C14 | C13 | HC13 | 179.8° | 180.0° |
| C10 | C11 | C12 | HC11 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.7° | 0.5° |
| C10 | C11 | C12 | HC12 | 179.3° | 179.5° |
| C11 | C12 | C13 | HC12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | HC13 | 179.5° | 179.7° |
| C12 | C13 | C14 | HC13 | 180.0° | 179.7° |
| C13 | C12 | C11 | HC11 | 179.3° | 180.0° |
| C12 | C13 | C14 | HC14 | 179.8° | 179.7° |
| C14 | C13 | C12 | HC12 | 179.5° | 179.9° |
| HC13 | C13 | C12 | HC12 | 0.5° | 0.2° |
| HC13 | C13 | C14 | HC14 | 0.2° | 0.1° |
| HC15 | C15 | C16 | HC16 | 0.7° | 0.1° |
| HC11 | C11 | C12 | HC12 | 0.7° | 0.1° |
| H1_3 | C1 | H1_2 | H1_1 | 120.0° | 120.0° |
| H1_3 | C1 | C2 | H2_1 | 58.6° | 60.0° |
| H1_3 | C1 | C2 | H2_2 | 58.6° | 179.9° |
| H1_2 | C1 | C2 | H2_1 | 61.4° | 180.0° |
| H1_2 | C1 | C2 | H2_2 | 178.6° | 60.0° |
| H1_1 | C1 | C2 | H2_1 | 178.6° | 60.0° |
| H1_1 | C1 | C2 | H2_2 | 61.4° | 60.0° |
