A1AIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | C8 | sing | 1.53Å | 1.53Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C4 | C1 | sing | 1.47Å | 1.49Å | |
| C4 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| N4 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| N3 | N2 | sing | 1.29Å | 1.31Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 121.8° | 120.2° |
| C6 | C5 | C4 | 120.1° | 119.8° |
| C6 | C5 | H2 | 120.0° | 120.1° |
| C5 | C6 | H3 | 119.1° | 119.9° |
| C6 | C7 | C8 | 121.1° | 119.8° |
| C6 | C7 | C14 | 117.8° | 120.4° |
| C7 | C6 | H3 | 119.1° | 119.9° |
| C5 | C4 | C1 | 120.6° | 120.1° |
| C5 | C4 | C15 | 118.7° | 119.7° |
| C4 | C5 | H2 | 120.0° | 120.1° |
| C13 | C12 | C11 | 111.5° | 109.5° |
| C12 | C13 | C8 | 111.7° | 109.5° |
| C13 | C12 | H11 | 108.9° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.4° |
| C12 | C13 | H14 | 108.9° | 109.5° |
| C12 | C11 | C10 | 109.6° | 109.4° |
| C12 | C11 | H4 | 109.4° | 109.5° |
| C12 | C11 | H5 | 109.4° | 109.5° |
| C11 | C12 | H11 | 109.0° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.4° |
| C13 | C8 | C7 | 114.3° | 109.5° |
| C13 | C8 | C9 | 108.8° | 109.5° |
| C13 | C8 | H6 | 106.7° | 109.4° |
| C8 | C13 | H13 | 108.9° | 109.5° |
| C8 | C13 | H14 | 108.9° | 109.5° |
| O1 | C1 | C4 | 120.8° | 120.0° |
| O1 | C1 | C2 | 120.6° | 119.9° |
| C7 | C8 | C9 | 113.0° | 109.5° |
| C8 | C7 | C14 | 121.1° | 119.8° |
| C7 | C8 | H6 | 106.8° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | H6 | 106.8° | 109.4° |
| C8 | C9 | H7 | 109.1° | 109.4° |
| C8 | C9 | H8 | 109.1° | 109.4° |
| C7 | C14 | C15 | 121.1° | 120.2° |
| C7 | C14 | H1 | 119.5° | 119.9° |
| C11 | C10 | C9 | 111.4° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.4° |
| C11 | C10 | H9 | 109.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.4° |
| C10 | C9 | H7 | 109.0° | 109.5° |
| C10 | C9 | H8 | 109.1° | 109.5° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C1 | C4 | C15 | 120.7° | 120.2° |
| C4 | C1 | C2 | 118.6° | 120.0° |
| C4 | C15 | C14 | 120.6° | 119.8° |
| C4 | C15 | H19 | 119.7° | 120.1° |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C1 | C2 | H20 | 108.3° | 109.5° |
| C1 | C2 | H21 | 108.3° | 109.4° |
| C15 | C14 | H1 | 119.5° | 119.9° |
| C14 | C15 | H19 | 119.7° | 120.1° |
| N3 | N4 | C3 | 103.8° | 107.4° |
| N4 | N3 | N2 | 108.7° | 108.8° |
| N4 | C3 | C2 | 124.8° | 126.5° |
| N4 | C3 | N1 | 110.3° | 106.9° |
| C2 | C3 | N1 | 124.8° | 126.6° |
| C3 | C2 | H20 | 108.4° | 109.5° |
| C3 | C2 | H21 | 108.3° | 109.5° |
| N3 | N2 | N1 | 108.7° | 109.0° |
| N3 | N2 | H16 | 125.7° | 125.4° |
| C3 | N1 | N2 | 104.6° | 108.0° |
| N1 | N2 | H16 | 125.6° | 125.5° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C14 | 0.9° | 0.1° |
| C6 | C5 | C4 | C1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C15 | 1.1° | 0.3° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C7 | C8 | C13 | 78.3° | 120.0° |
| C6 | C7 | C8 | C14 | 179.1° | 180.0° |
| C6 | C7 | C8 | C9 | 156.6° | 120.0° |
| C6 | C7 | C14 | C15 | 0.7° | 0.3° |
| C6 | C7 | C14 | H1 | 179.3° | 179.7° |
| C7 | C6 | C5 | H2 | 178.9° | 180.0° |
| C6 | C7 | C8 | H6 | 39.5° | 0.0° |
| C5 | C4 | C1 | O1 | 8.8° | 179.7° |
| C5 | C4 | C1 | C15 | 178.8° | 179.8° |
| C5 | C4 | C1 | C2 | 169.9° | 0.2° |
| C5 | C4 | C15 | C14 | 1.0° | 0.5° |
| C4 | C5 | C6 | H3 | 178.9° | 180.0° |
| C5 | C4 | C15 | H19 | 179.0° | 179.7° |
| C13 | C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | C11 | H12 | 120.3° | 120.0° |
| C12 | C13 | C8 | H13 | 120.4° | 119.9° |
| C12 | C13 | C8 | H14 | 120.3° | 120.0° |
| C12 | C13 | C8 | C7 | 177.0° | 180.0° |
| C12 | C13 | C8 | C9 | 55.8° | 59.9° |
| C13 | C12 | C11 | C10 | 56.3° | 60.0° |
| C13 | C12 | C11 | H4 | 63.7° | 180.0° |
| C13 | C12 | C11 | H5 | 176.3° | 60.0° |
| C12 | C13 | C8 | H6 | 59.1° | 60.0° |
| C13 | C12 | H11 | H12 | 119.1° | 120.0° |
| C12 | C13 | H13 | H14 | 118.9° | 120.0° |
| C11 | C12 | C13 | C8 | 56.9° | 60.0° |
| C12 | C11 | C10 | H4 | 120.0° | 120.0° |
| C12 | C11 | C10 | H5 | 120.0° | 119.9° |
| C12 | C11 | C10 | C9 | 57.3° | 59.9° |
| C12 | C11 | H4 | H5 | 119.9° | 120.0° |
| C12 | C11 | C10 | H9 | 177.6° | 180.0° |
| C12 | C11 | C10 | H10 | 63.0° | 60.1° |
| C11 | C12 | H11 | H12 | 119.1° | 119.9° |
| C11 | C12 | C13 | H13 | 177.2° | 60.0° |
| C11 | C12 | C13 | H14 | 63.5° | 180.0° |
| C13 | C8 | C7 | C9 | 125.1° | 120.0° |
| C13 | C8 | C7 | H6 | 117.8° | 120.0° |
| C13 | C8 | C9 | H6 | 114.9° | 119.9° |
| C13 | C8 | C7 | C14 | 102.6° | 60.1° |
| C13 | C8 | C9 | C10 | 56.4° | 60.0° |
| C13 | C8 | C9 | H7 | 176.7° | 180.0° |
| C13 | C8 | C9 | H8 | 63.8° | 60.1° |
| C8 | C13 | C12 | H11 | 177.1° | 60.0° |
| C8 | C13 | C12 | H12 | 63.4° | 180.0° |
| C8 | C13 | H13 | H14 | 119.0° | 120.0° |
| O1 | C1 | C4 | C2 | 178.8° | 180.0° |
| O1 | C1 | C4 | C15 | 172.4° | 0.0° |
| O1 | C1 | C2 | C3 | 66.2° | 0.0° |
| O1 | C1 | C2 | H20 | 173.1° | 120.0° |
| O1 | C1 | C2 | H21 | 54.4° | 120.0° |
| C7 | C8 | C9 | H6 | 117.1° | 120.0° |
| C7 | C8 | C9 | C10 | 175.6° | 180.0° |
| C8 | C7 | C14 | C15 | 179.9° | 179.7° |
| C8 | C7 | C14 | H1 | 0.2° | 0.3° |
| C8 | C7 | C6 | H3 | 0.1° | 0.0° |
| C7 | C8 | C9 | H7 | 55.3° | 60.0° |
| C7 | C8 | C9 | H8 | 64.2° | 60.0° |
| C7 | C8 | C13 | H13 | 56.6° | 60.0° |
| C7 | C8 | C13 | H14 | 62.7° | 60.0° |
| C9 | C8 | C7 | C14 | 22.5° | 60.0° |
| C8 | C9 | C10 | C11 | 58.6° | 60.0° |
| C8 | C9 | C10 | H7 | 120.3° | 120.0° |
| C8 | C9 | C10 | H8 | 120.3° | 120.0° |
| C8 | C9 | H7 | H8 | 119.2° | 119.9° |
| C8 | C9 | C10 | H9 | 178.9° | 180.0° |
| C8 | C9 | C10 | H10 | 61.7° | 60.0° |
| C9 | C8 | C13 | H13 | 176.1° | 60.0° |
| C9 | C8 | C13 | H14 | 64.6° | 180.0° |
| C7 | C14 | C15 | C4 | 0.8° | 0.6° |
| C7 | C14 | C15 | H1 | 180.0° | 179.4° |
| C14 | C7 | C6 | H3 | 179.1° | 179.9° |
| C14 | C7 | C8 | H6 | 139.6° | 180.0° |
| C7 | C14 | C15 | H19 | 179.2° | 179.7° |
| C11 | C10 | C9 | H9 | 120.3° | 120.1° |
| C11 | C10 | C9 | H10 | 120.3° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C10 | C9 | H7 | 178.8° | 180.0° |
| C11 | C10 | C9 | H8 | 61.7° | 60.0° |
| C11 | C10 | H9 | H10 | 119.1° | 119.9° |
| C10 | C11 | C12 | H11 | 176.5° | 60.1° |
| C10 | C11 | C12 | H12 | 64.0° | 180.0° |
| C9 | C10 | C11 | H4 | 62.7° | 180.0° |
| C9 | C10 | C11 | H5 | 177.3° | 60.0° |
| C10 | C9 | C8 | H6 | 58.4° | 60.0° |
| C10 | C9 | H7 | H8 | 119.2° | 120.0° |
| C9 | C10 | H9 | H10 | 119.1° | 120.0° |
| C1 | C4 | C15 | C14 | 179.8° | 179.7° |
| C4 | C1 | C2 | C3 | 112.5° | 180.0° |
| C1 | C4 | C5 | H2 | 0.1° | 0.0° |
| C1 | C4 | C15 | H19 | 0.2° | 0.0° |
| C4 | C1 | C2 | H20 | 8.2° | 59.9° |
| C4 | C1 | C2 | H21 | 126.8° | 60.0° |
| C15 | C4 | C1 | C2 | 8.9° | 180.0° |
| C4 | C15 | C14 | H19 | 180.0° | 179.7° |
| C4 | C15 | C14 | H1 | 179.3° | 180.0° |
| C15 | C4 | C5 | H2 | 178.9° | 179.7° |
| C1 | C2 | C3 | N4 | 7.2° | 90.0° |
| C1 | C2 | C3 | H20 | 120.7° | 120.0° |
| C1 | C2 | C3 | H21 | 120.7° | 120.0° |
| C1 | C2 | C3 | N1 | 174.2° | 90.0° |
| C1 | C2 | H20 | H21 | 117.9° | 119.9° |
| N3 | N4 | C3 | C2 | 158.7° | 180.0° |
| N3 | N4 | C3 | N1 | 20.1° | 0.0° |
| N4 | N3 | N2 | N1 | 9.8° | 0.0° |
| N4 | N3 | N2 | H16 | 170.2° | 180.0° |
| N4 | C3 | C2 | N1 | 178.6° | 180.0° |
| C3 | N4 | N3 | N2 | 18.0° | 0.0° |
| N4 | C3 | N1 | N2 | 14.4° | 0.0° |
| N4 | C3 | C2 | H20 | 127.8° | 30.0° |
| N4 | C3 | C2 | H21 | 113.5° | 150.0° |
| C2 | C3 | N1 | N2 | 164.4° | 180.0° |
| C3 | C2 | H20 | H21 | 118.0° | 120.0° |
| N3 | N2 | N1 | C3 | 2.6° | 0.0° |
| N3 | N2 | N1 | H16 | 180.0° | 180.0° |
| C3 | N1 | N2 | H16 | 177.4° | 180.0° |
| N1 | C3 | C2 | H20 | 53.6° | 150.0° |
| N1 | C3 | C2 | H21 | 65.1° | 30.0° |
| H1 | C14 | C15 | H19 | 0.7° | 0.3° |
| H2 | C5 | C6 | H3 | 1.1° | 0.0° |
| H4 | C11 | C10 | H9 | 57.6° | 59.9° |
| H4 | C11 | C10 | H10 | 177.0° | 60.0° |
| H4 | C11 | C12 | H11 | 56.5° | 59.9° |
| H4 | C11 | C12 | H12 | 176.0° | 60.0° |
| H5 | C11 | C10 | H9 | 62.4° | 60.1° |
| H5 | C11 | C10 | H10 | 57.0° | 180.0° |
| H5 | C11 | C12 | H11 | 63.4° | 180.0° |
| H5 | C11 | C12 | H12 | 56.0° | 60.1° |
| H6 | C8 | C9 | H7 | 61.8° | 60.1° |
| H6 | C8 | C9 | H8 | 178.7° | 180.0° |
| H6 | C8 | C13 | H13 | 61.2° | 180.0° |
| H6 | C8 | C13 | H14 | 179.5° | 60.0° |
| H7 | C9 | C10 | H9 | 60.9° | 60.0° |
| H7 | C9 | C10 | H10 | 58.5° | 60.0° |
| H8 | C9 | C10 | H9 | 58.6° | 60.0° |
| H8 | C9 | C10 | H10 | 178.0° | 180.0° |
| H11 | C12 | C13 | H13 | 62.5° | 180.0° |
| H11 | C12 | C13 | H14 | 56.8° | 60.0° |
| H12 | C12 | C13 | H13 | 56.9° | 60.0° |
| H12 | C12 | C13 | H14 | 176.2° | 60.0° |
