A1IAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.36Å | 1.27Å | Aromatic |
| C5 | N3 | doub | 1.30Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C14 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.43Å | |
| C13 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.30Å | Aromatic |
| C11 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.34Å | |
| C15 | N2 | doub | 1.33Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C16 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | O1 | sing | 1.37Å | 1.36Å | |
| O2 | C10 | sing | 1.44Å | 1.44Å | |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | O1 | sing | 1.44Å | 1.41Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C3 | 111.5° | 109.5° |
| C4 | C2 | C1 | 108.8° | 109.5° |
| C4 | C2 | C5 | 111.4° | 109.5° |
| C2 | C4 | H13 | 109.5° | 109.5° |
| C2 | C4 | H14 | 109.4° | 109.5° |
| C2 | C4 | H15 | 109.4° | 109.5° |
| C3 | C2 | C1 | 110.2° | 109.5° |
| C3 | C2 | C5 | 104.9° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.4° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C1 | C2 | C5 | 110.0° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C5 | N1 | 121.2° | 125.3° |
| C2 | C5 | N3 | 126.8° | 125.3° |
| N1 | C5 | N3 | 112.0° | 109.4° |
| C5 | N1 | C6 | 102.8° | 107.3° |
| C5 | N1 | H16 | 128.6° | 126.3° |
| C5 | N3 | C14 | 109.1° | 109.6° |
| N1 | C6 | C14 | 115.9° | 106.2° |
| N1 | C6 | C7 | 111.5° | 126.9° |
| C6 | N1 | H16 | 128.6° | 126.4° |
| N3 | C14 | C6 | 100.1° | 107.5° |
| N3 | C14 | C15 | 123.5° | 126.3° |
| C14 | C6 | C7 | 132.6° | 126.9° |
| C6 | C14 | C15 | 136.3° | 126.3° |
| C6 | C7 | C13 | 122.6° | 120.1° |
| C6 | C7 | C8 | 115.2° | 120.1° |
| C7 | C13 | C12 | 122.7° | 120.0° |
| C13 | C7 | C8 | 122.2° | 119.8° |
| C7 | C13 | H21 | 118.7° | 120.0° |
| C13 | C12 | C11 | 112.3° | 120.3° |
| C13 | C12 | H20 | 123.9° | 119.9° |
| C12 | C13 | H21 | 118.6° | 120.0° |
| C14 | C15 | N2 | 122.8° | 119.8° |
| C14 | C15 | C20 | 115.7° | 119.7° |
| C7 | C8 | C9 | 114.8° | 119.9° |
| C7 | C8 | H17 | 122.6° | 120.1° |
| C12 | C11 | C9 | 124.8° | 120.0° |
| C12 | C11 | O2 | 127.9° | 131.4° |
| C11 | C12 | H20 | 123.9° | 119.8° |
| C8 | C9 | C11 | 123.1° | 120.0° |
| C8 | C9 | O1 | 122.9° | 131.4° |
| C9 | C8 | H17 | 122.6° | 120.0° |
| C9 | C11 | O2 | 107.2° | 108.6° |
| C11 | C9 | O1 | 114.0° | 108.6° |
| C11 | O2 | C10 | 101.0° | 105.5° |
| N2 | C15 | C20 | 121.4° | 120.5° |
| C15 | N2 | C16 | 117.8° | 121.6° |
| C15 | C20 | C19 | 119.5° | 119.0° |
| C15 | C20 | H6 | 120.2° | 120.5° |
| N2 | C16 | C17 | 116.8° | 119.5° |
| N2 | C16 | C18 | 122.1° | 120.9° |
| C9 | O1 | C10 | 96.9° | 105.5° |
| O2 | C10 | O1 | 109.7° | 103.7° |
| O2 | C10 | H18 | 109.4° | 110.5° |
| O2 | C10 | H19 | 109.4° | 110.7° |
| C20 | C19 | C18 | 120.2° | 118.5° |
| C20 | C19 | H5 | 119.9° | 120.7° |
| C19 | C20 | H6 | 120.3° | 120.5° |
| O1 | C10 | H18 | 109.4° | 110.6° |
| O1 | C10 | H19 | 109.4° | 110.6° |
| C17 | C16 | C18 | 121.1° | 119.6° |
| C16 | C17 | H1 | 109.5° | 109.5° |
| C16 | C17 | H2 | 109.5° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.4° |
| C16 | C18 | C19 | 118.8° | 119.4° |
| C16 | C18 | H4 | 120.6° | 120.3° |
| C19 | C18 | H4 | 120.6° | 120.3° |
| C18 | C19 | H5 | 119.9° | 120.8° |
| H1 | C17 | H2 | 109.4° | 109.5° |
| H1 | C17 | H3 | 109.4° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H13 | C4 | H15 | 109.5° | 109.4° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C3 | C1 | 121.0° | 120.0° |
| C4 | C2 | C3 | C5 | 120.6° | 120.0° |
| C4 | C2 | C1 | C5 | 122.3° | 120.0° |
| C4 | C2 | C5 | N1 | 5.3° | 165.0° |
| C4 | C2 | C5 | N3 | 176.2° | 14.7° |
| C4 | C2 | C1 | H7 | 180.0° | 60.1° |
| C4 | C2 | C1 | H8 | 60.0° | 60.0° |
| C4 | C2 | C1 | H9 | 60.0° | 180.0° |
| C4 | C2 | C3 | H10 | 180.0° | 60.0° |
| C4 | C2 | C3 | H11 | 60.0° | 60.0° |
| C4 | C2 | C3 | H12 | 60.0° | 180.0° |
| C2 | C4 | H13 | H14 | 120.0° | 120.0° |
| C2 | C4 | H13 | H15 | 120.0° | 120.0° |
| C2 | C4 | H14 | H15 | 120.0° | 120.1° |
| C3 | C2 | C1 | C5 | 115.1° | 120.0° |
| C3 | C2 | C5 | N1 | 126.0° | 45.0° |
| C3 | C2 | C5 | N3 | 55.5° | 134.7° |
| C3 | C2 | C1 | H7 | 57.4° | 180.0° |
| C3 | C2 | C1 | H8 | 62.6° | 60.0° |
| C3 | C2 | C1 | H9 | 177.4° | 60.1° |
| C2 | C3 | H10 | H11 | 120.0° | 119.9° |
| C2 | C3 | H10 | H12 | 120.0° | 120.1° |
| C2 | C3 | H11 | H12 | 120.0° | 120.0° |
| C3 | C2 | C4 | H13 | 180.0° | 180.0° |
| C3 | C2 | C4 | H14 | 60.0° | 60.1° |
| C3 | C2 | C4 | H15 | 60.0° | 60.0° |
| C1 | C2 | C5 | N1 | 115.5° | 75.0° |
| C1 | C2 | C5 | N3 | 63.0° | 105.3° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 59.0° | 60.0° |
| C1 | C2 | C3 | H11 | 179.0° | 180.0° |
| C1 | C2 | C3 | H12 | 61.0° | 60.0° |
| C1 | C2 | C4 | H13 | 58.3° | 60.0° |
| C1 | C2 | C4 | H14 | 61.8° | 180.0° |
| C1 | C2 | C4 | H15 | 178.2° | 59.9° |
| C2 | C5 | N1 | N3 | 178.7° | 179.8° |
| C2 | C5 | N1 | C6 | 179.4° | 180.0° |
| C2 | C5 | N3 | C14 | 178.1° | 179.9° |
| C5 | C2 | C1 | H7 | 57.7° | 59.9° |
| C5 | C2 | C1 | H8 | 177.7° | 180.0° |
| C5 | C2 | C1 | H9 | 62.3° | 60.0° |
| C5 | C2 | C3 | H10 | 59.4° | 180.0° |
| C5 | C2 | C3 | H11 | 60.7° | 60.0° |
| C5 | C2 | C3 | H12 | 179.4° | 60.0° |
| C5 | C2 | C4 | H13 | 63.2° | 60.0° |
| C5 | C2 | C4 | H14 | 176.8° | 59.9° |
| C5 | C2 | C4 | H15 | 56.8° | 180.0° |
| C2 | C5 | N1 | H16 | 0.6° | 0.0° |
| C5 | N1 | C6 | H16 | 180.0° | 179.9° |
| N1 | C5 | N3 | C14 | 0.5° | 0.3° |
| C5 | N1 | C6 | C14 | 1.8° | 0.0° |
| C5 | N1 | C6 | C7 | 178.3° | 180.0° |
| N3 | C5 | N1 | C6 | 0.7° | 0.2° |
| C5 | N3 | C14 | C6 | 1.5° | 0.3° |
| C5 | N3 | C14 | C15 | 177.8° | 179.8° |
| N3 | C5 | N1 | H16 | 179.3° | 179.7° |
| N1 | C6 | C14 | N3 | 2.1° | 0.2° |
| N1 | C6 | C14 | C7 | 179.9° | 180.0° |
| N1 | C6 | C7 | C13 | 42.5° | 131.9° |
| N1 | C6 | C14 | C15 | 177.7° | 179.9° |
| N1 | C6 | C7 | C8 | 138.5° | 47.8° |
| N3 | C14 | C6 | C15 | 175.6° | 179.9° |
| N3 | C14 | C6 | C7 | 178.1° | 179.8° |
| N3 | C14 | C15 | N2 | 35.4° | 154.4° |
| N3 | C14 | C15 | C20 | 144.4° | 25.9° |
| C14 | C6 | C7 | C13 | 137.6° | 48.0° |
| C14 | C6 | C7 | C8 | 41.3° | 132.2° |
| C6 | C14 | C15 | N2 | 149.8° | 25.7° |
| C6 | C14 | C15 | C20 | 30.4° | 153.9° |
| C14 | C6 | N1 | H16 | 178.2° | 179.9° |
| C6 | C7 | C13 | C8 | 178.9° | 179.8° |
| C6 | C7 | C13 | C12 | 173.0° | 179.7° |
| C7 | C6 | C14 | C15 | 2.5° | 0.1° |
| C6 | C7 | C8 | C9 | 174.1° | 180.0° |
| C7 | C6 | N1 | H16 | 1.7° | 0.0° |
| C6 | C7 | C8 | H17 | 5.9° | 0.1° |
| C6 | C7 | C13 | H21 | 7.0° | 0.0° |
| C7 | C13 | C12 | H21 | 180.0° | 179.8° |
| C7 | C13 | C12 | C11 | 3.1° | 0.4° |
| C13 | C7 | C8 | C9 | 4.8° | 0.2° |
| C13 | C7 | C8 | H17 | 175.1° | 179.7° |
| C7 | C13 | C12 | H20 | 176.9° | 179.7° |
| C12 | C13 | C7 | C8 | 5.9° | 0.5° |
| C13 | C12 | C11 | H20 | 180.0° | 179.8° |
| C13 | C12 | C11 | C9 | 0.1° | 0.2° |
| C13 | C12 | C11 | O2 | 174.5° | 179.8° |
| C14 | C15 | N2 | C20 | 179.8° | 179.7° |
| C14 | C15 | N2 | C16 | 178.4° | 179.7° |
| C14 | C15 | C20 | C19 | 177.2° | 179.7° |
| C14 | C15 | C20 | H6 | 2.8° | 0.4° |
| C7 | C8 | C9 | H17 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 1.7° | 0.1° |
| C7 | C8 | C9 | O1 | 179.8° | 180.0° |
| C8 | C7 | C13 | H21 | 174.1° | 179.7° |
| C12 | C11 | C9 | C8 | 0.8° | 0.1° |
| C12 | C11 | C9 | O2 | 175.4° | 179.9° |
| C12 | C11 | C9 | O1 | 177.5° | 180.0° |
| C12 | C11 | O2 | C10 | 157.4° | 162.7° |
| C11 | C12 | C13 | H21 | 176.9° | 179.8° |
| C8 | C9 | C11 | O1 | 178.3° | 179.9° |
| C8 | C9 | C11 | O2 | 176.2° | 180.0° |
| C8 | C9 | O1 | C10 | 157.3° | 162.6° |
| C9 | C11 | O2 | C10 | 17.8° | 17.3° |
| C11 | C9 | O1 | C10 | 21.0° | 17.3° |
| C11 | C9 | C8 | H17 | 178.3° | 180.0° |
| C9 | C11 | C12 | H20 | 179.9° | 180.0° |
| O2 | C11 | C9 | O1 | 2.1° | 0.0° |
| C11 | O2 | C10 | O1 | 32.8° | 27.2° |
| C11 | O2 | C10 | H18 | 87.2° | 91.4° |
| C11 | O2 | C10 | H19 | 152.9° | 145.9° |
| O2 | C11 | C12 | H20 | 5.5° | 0.1° |
| N2 | C15 | C20 | C19 | 3.0° | 0.0° |
| C15 | N2 | C16 | C17 | 176.0° | 180.0° |
| C15 | N2 | C16 | C18 | 4.3° | 0.0° |
| N2 | C15 | C20 | H6 | 177.0° | 180.0° |
| C20 | C15 | N2 | C16 | 1.3° | 0.0° |
| C15 | C20 | C19 | H6 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 4.4° | 0.0° |
| C15 | C20 | C19 | H5 | 175.6° | 180.0° |
| N2 | C16 | C17 | C18 | 179.7° | 180.0° |
| N2 | C16 | C18 | C19 | 2.9° | 0.0° |
| N2 | C16 | C17 | H1 | 0.0° | 90.0° |
| N2 | C16 | C17 | H2 | 120.0° | 30.0° |
| N2 | C16 | C17 | H3 | 120.0° | 150.0° |
| N2 | C16 | C18 | H4 | 177.0° | 180.0° |
| C9 | O1 | C10 | O2 | 32.4° | 27.2° |
| O1 | C9 | C8 | H17 | 0.1° | 0.1° |
| C9 | O1 | C10 | H18 | 87.6° | 91.3° |
| C9 | O1 | C10 | H19 | 152.5° | 145.9° |
| O2 | C10 | O1 | H18 | 120.0° | 118.5° |
| O2 | C10 | O1 | H19 | 120.1° | 118.7° |
| O2 | C10 | H18 | H19 | 119.9° | 122.9° |
| C20 | C19 | C18 | C16 | 1.6° | 0.0° |
| C20 | C19 | C18 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H4 | 178.5° | 180.0° |
| O1 | C10 | H18 | H19 | 119.9° | 122.8° |
| C17 | C16 | C18 | C19 | 177.4° | 180.0° |
| C16 | C17 | H1 | H2 | 120.0° | 120.0° |
| C16 | C17 | H1 | H3 | 120.0° | 120.0° |
| C16 | C17 | H2 | H3 | 120.0° | 119.9° |
| C17 | C16 | C18 | H4 | 2.6° | 0.0° |
| C16 | C18 | C19 | H4 | 180.0° | 180.0° |
| C18 | C16 | C17 | H1 | 179.7° | 90.0° |
| C18 | C16 | C17 | H2 | 59.7° | 150.0° |
| C18 | C16 | C17 | H3 | 60.3° | 30.0° |
| C16 | C18 | C19 | H5 | 178.4° | 180.0° |
| C18 | C19 | C20 | H6 | 175.6° | 180.0° |
| H1 | C17 | H2 | H3 | 119.9° | 120.0° |
| H4 | C18 | C19 | H5 | 1.6° | 0.0° |
| H5 | C19 | C20 | H6 | 4.4° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
| H13 | C4 | H14 | H15 | 120.0° | 119.9° |
| H20 | C12 | C13 | H21 | 3.1° | 0.1° |
