A1I03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C2 | N5 | sing | 1.47Å | 1.48Å | |
| C11 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| N3 | N4 | sing | 1.28Å | 1.34Å | Aromatic |
| C12 | N5 | sing | 1.36Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| O2 | C5 | sing | 1.43Å | 1.44Å | |
| C8 | O3 | doub | 1.22Å | 1.24Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.8° | 109.5° |
| C1 | C2 | N5 | 112.7° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 105.4° | 109.5° |
| C3 | C2 | N5 | 114.6° | 109.4° |
| C2 | C3 | O1 | 116.3° | 120.0° |
| C2 | C3 | N1 | 125.0° | 120.0° |
| C3 | C2 | H4 | 105.3° | 109.5° |
| C2 | N5 | C12 | 126.1° | 125.6° |
| C2 | N5 | C15 | 127.2° | 125.7° |
| N5 | C2 | H4 | 106.1° | 109.4° |
| N3 | C11 | C10 | 108.2° | 107.2° |
| C11 | N3 | N4 | 111.2° | 110.2° |
| N3 | C11 | H16 | 125.9° | 126.4° |
| C11 | N3 | H17 | 124.4° | 124.9° |
| C11 | C10 | C9 | 104.1° | 105.5° |
| C10 | C11 | H16 | 125.9° | 126.4° |
| C11 | C10 | H15 | 127.9° | 127.2° |
| N3 | N4 | C9 | 106.0° | 110.1° |
| N4 | N3 | H17 | 124.4° | 124.9° |
| N5 | C12 | C13 | 108.9° | 108.3° |
| C12 | N5 | C15 | 106.7° | 108.7° |
| N5 | C12 | H18 | 125.6° | 125.9° |
| C12 | C13 | C14 | 107.3° | 107.4° |
| C12 | C13 | H19 | 126.4° | 126.3° |
| C13 | C12 | H18 | 125.5° | 125.9° |
| O1 | C3 | N1 | 118.7° | 120.0° |
| C3 | N1 | C4 | 126.3° | 120.0° |
| C3 | N1 | H5 | 116.8° | 120.0° |
| C10 | C9 | N4 | 110.4° | 107.0° |
| C10 | C9 | C8 | 126.3° | 126.5° |
| C9 | C10 | H15 | 128.0° | 127.3° |
| N5 | C15 | C14 | 108.1° | 108.2° |
| N5 | C15 | H21 | 126.0° | 125.9° |
| N4 | C9 | C8 | 123.3° | 126.5° |
| N1 | C4 | C5 | 117.2° | 109.5° |
| C4 | N1 | H5 | 116.9° | 120.0° |
| N1 | C4 | H6 | 107.5° | 109.5° |
| N1 | C4 | H7 | 107.5° | 109.5° |
| C9 | C8 | O3 | 120.1° | 120.0° |
| C9 | C8 | N2 | 118.1° | 120.0° |
| C13 | C14 | C15 | 109.0° | 107.4° |
| C14 | C13 | H19 | 126.3° | 126.3° |
| C13 | C14 | H20 | 125.5° | 126.3° |
| C4 | C5 | O2 | 114.4° | 109.4° |
| C4 | C5 | C7 | 116.7° | 109.5° |
| C4 | C5 | C6 | 105.3° | 109.5° |
| C5 | C4 | H6 | 107.5° | 109.4° |
| C5 | C4 | H7 | 107.5° | 109.5° |
| O2 | C5 | C7 | 101.5° | 109.5° |
| O2 | C5 | C6 | 114.8° | 109.5° |
| C5 | O2 | H11 | 109.5° | 114.1° |
| O3 | C8 | N2 | 121.7° | 120.0° |
| C8 | N2 | C7 | 125.7° | 120.0° |
| C8 | N2 | H14 | 117.1° | 120.0° |
| C15 | C14 | H20 | 125.5° | 126.3° |
| C14 | C15 | H21 | 126.0° | 125.9° |
| N2 | C7 | C5 | 114.9° | 109.5° |
| N2 | C7 | H13 | 108.1° | 109.5° |
| N2 | C7 | H12 | 108.1° | 109.4° |
| C7 | N2 | H14 | 117.1° | 120.0° |
| C7 | C5 | C6 | 104.1° | 109.5° |
| C5 | C7 | H13 | 108.1° | 109.5° |
| C5 | C7 | H12 | 108.1° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.4° |
| C5 | C6 | H9 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H10 | C6 | H8 | 109.4° | 109.4° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H13 | C7 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N5 | 129.8° | 120.0° |
| C1 | C2 | C3 | H4 | 114.0° | 120.0° |
| C1 | C2 | N5 | H4 | 114.9° | 120.0° |
| C1 | C2 | N5 | C12 | 29.1° | 60.4° |
| C1 | C2 | C3 | O1 | 113.7° | 120.0° |
| C1 | C2 | C3 | N1 | 65.6° | 60.0° |
| C1 | C2 | N5 | C15 | 154.3° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C3 | C2 | N5 | H4 | 115.7° | 120.0° |
| C3 | C2 | N5 | C12 | 158.5° | 59.6° |
| C2 | C3 | O1 | N1 | 179.3° | 179.9° |
| C3 | C2 | N5 | C15 | 24.9° | 120.0° |
| C2 | C3 | N1 | C4 | 176.1° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 180.0° |
| C2 | C3 | N1 | H5 | 3.9° | 0.0° |
| C2 | N5 | C12 | C15 | 177.1° | 179.7° |
| C2 | N5 | C12 | C13 | 178.3° | 179.9° |
| N5 | C2 | C3 | O1 | 116.5° | 0.1° |
| N5 | C2 | C3 | N1 | 64.3° | 180.0° |
| C2 | N5 | C15 | C14 | 178.5° | 179.9° |
| N5 | C2 | C1 | H2 | 49.2° | 60.1° |
| N5 | C2 | C1 | H3 | 70.8° | 180.0° |
| N5 | C2 | C1 | H1 | 169.2° | 60.0° |
| C2 | N5 | C12 | H18 | 1.7° | 0.3° |
| C2 | N5 | C15 | H21 | 1.5° | 0.4° |
| N3 | C11 | C10 | H16 | 180.0° | 179.7° |
| C11 | N3 | N4 | H17 | 180.0° | 179.9° |
| N3 | C11 | C10 | C9 | 1.3° | 0.1° |
| C11 | N3 | N4 | C9 | 1.9° | 0.0° |
| N3 | C11 | C10 | H15 | 178.7° | 180.0° |
| C10 | C11 | N3 | N4 | 0.4° | 0.0° |
| C11 | C10 | C9 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | N4 | 2.5° | 0.0° |
| C11 | C10 | C9 | C8 | 177.6° | 180.0° |
| C10 | C11 | N3 | H17 | 179.6° | 180.0° |
| N3 | N4 | C9 | C10 | 2.7° | 0.0° |
| N3 | N4 | C9 | C8 | 177.3° | 180.0° |
| N4 | N3 | C11 | H16 | 179.6° | 179.7° |
| N5 | C12 | C13 | H18 | 180.0° | 179.8° |
| N5 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | N5 | C15 | C14 | 1.4° | 0.4° |
| N5 | C12 | C13 | H19 | 179.5° | 179.8° |
| C12 | N5 | C2 | H4 | 85.8° | 179.6° |
| C12 | N5 | C15 | H21 | 178.6° | 180.0° |
| C13 | C12 | N5 | C15 | 1.2° | 0.2° |
| C12 | C13 | C14 | H19 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | H20 | 179.6° | 179.7° |
| O1 | C3 | N1 | C4 | 3.2° | 0.0° |
| O1 | C3 | C2 | H4 | 0.3° | 120.0° |
| O1 | C3 | N1 | H5 | 176.8° | 180.0° |
| C3 | N1 | C4 | H5 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 166.3° | 180.0° |
| N1 | C3 | C2 | H4 | 179.6° | 60.1° |
| C3 | N1 | C4 | H6 | 45.2° | 60.0° |
| C3 | N1 | C4 | H7 | 72.6° | 59.9° |
| C10 | C9 | N4 | C8 | 180.0° | 180.0° |
| C10 | C9 | C8 | O3 | 0.9° | 0.0° |
| C10 | C9 | C8 | N2 | 177.5° | 180.0° |
| C9 | C10 | C11 | H16 | 178.7° | 179.7° |
| N5 | C15 | C14 | C13 | 1.2° | 0.4° |
| N5 | C15 | C14 | H21 | 180.0° | 179.6° |
| N5 | C15 | C14 | H20 | 178.9° | 179.5° |
| C15 | N5 | C2 | H4 | 90.8° | 0.0° |
| C15 | N5 | C12 | H18 | 178.8° | 180.0° |
| N4 | C9 | C8 | O3 | 179.1° | 179.9° |
| N4 | C9 | C8 | N2 | 2.5° | 0.1° |
| N4 | C9 | C10 | H15 | 177.5° | 180.0° |
| C9 | N4 | N3 | H17 | 178.1° | 180.0° |
| N1 | C4 | C5 | H6 | 121.1° | 120.0° |
| N1 | C4 | C5 | H7 | 121.1° | 120.1° |
| N1 | C4 | C5 | O2 | 65.9° | 60.0° |
| N1 | C4 | C5 | C7 | 175.9° | 180.0° |
| N1 | C4 | C5 | C6 | 61.0° | 59.9° |
| N1 | C4 | H6 | H7 | 116.5° | 120.0° |
| C9 | C8 | O3 | N2 | 178.4° | 180.0° |
| C9 | C8 | N2 | C7 | 174.0° | 180.0° |
| C9 | C8 | N2 | H14 | 6.0° | 0.0° |
| C8 | C9 | C10 | H15 | 2.5° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C14 | C13 | C12 | H18 | 179.5° | 179.8° |
| C13 | C14 | C15 | H21 | 178.8° | 180.0° |
| C4 | C5 | O2 | C7 | 126.5° | 120.0° |
| C4 | C5 | O2 | C6 | 121.9° | 119.9° |
| C4 | C5 | C7 | N2 | 62.5° | 175.0° |
| C4 | C5 | C7 | C6 | 115.5° | 120.0° |
| C5 | C4 | N1 | H5 | 13.7° | 0.0° |
| C5 | C4 | H6 | H7 | 116.5° | 120.0° |
| C4 | C5 | C6 | H10 | 180.0° | 60.1° |
| C4 | C5 | C6 | H8 | 60.0° | 180.0° |
| C4 | C5 | C6 | H9 | 60.0° | 59.9° |
| C4 | C5 | O2 | H11 | 180.0° | 60.1° |
| C4 | C5 | C7 | H13 | 58.3° | 55.0° |
| C4 | C5 | C7 | H12 | 176.7° | 65.0° |
| O2 | C5 | C7 | N2 | 62.5° | 65.0° |
| O2 | C5 | C7 | C6 | 119.5° | 120.0° |
| O2 | C5 | C4 | H6 | 173.0° | 180.0° |
| O2 | C5 | C4 | H7 | 55.2° | 60.1° |
| O2 | C5 | C6 | H10 | 53.4° | 180.0° |
| O2 | C5 | C6 | H8 | 66.6° | 60.1° |
| O2 | C5 | C6 | H9 | 173.3° | 60.0° |
| O2 | C5 | C7 | H13 | 176.7° | 175.0° |
| O2 | C5 | C7 | H12 | 58.3° | 55.0° |
| O3 | C8 | N2 | C7 | 7.6° | 0.0° |
| O3 | C8 | N2 | H14 | 172.3° | 180.0° |
| C8 | N2 | C7 | H14 | 180.0° | 180.0° |
| C8 | N2 | C7 | C5 | 93.1° | 180.0° |
| C8 | N2 | C7 | H13 | 27.8° | 60.0° |
| C8 | N2 | C7 | H12 | 146.1° | 60.0° |
| C15 | C14 | C13 | H19 | 179.6° | 180.0° |
| N2 | C7 | C5 | H13 | 120.8° | 120.0° |
| N2 | C7 | C5 | H12 | 120.8° | 120.0° |
| N2 | C7 | C5 | C6 | 178.0° | 55.0° |
| N2 | C7 | H13 | H12 | 117.5° | 120.0° |
| C7 | C5 | C4 | H6 | 54.8° | 60.0° |
| C7 | C5 | C4 | H7 | 63.0° | 59.9° |
| C7 | C5 | C6 | H10 | 56.6° | 60.0° |
| C7 | C5 | C6 | H8 | 176.6° | 60.0° |
| C7 | C5 | C6 | H9 | 63.3° | 179.9° |
| C7 | C5 | O2 | H11 | 53.4° | 59.9° |
| C5 | C7 | H13 | H12 | 117.5° | 120.1° |
| C5 | C7 | N2 | H14 | 86.9° | 0.0° |
| C6 | C5 | C4 | H6 | 60.1° | 60.1° |
| C6 | C5 | C4 | H7 | 177.9° | 180.0° |
| C5 | C6 | H10 | H8 | 120.0° | 119.9° |
| C5 | C6 | H10 | H9 | 120.0° | 120.1° |
| C5 | C6 | H8 | H9 | 120.0° | 120.1° |
| C6 | C5 | O2 | H11 | 58.2° | 180.0° |
| C6 | C5 | C7 | H13 | 57.2° | 65.0° |
| C6 | C5 | C7 | H12 | 61.2° | 175.0° |
| H19 | C13 | C14 | H20 | 0.4° | 0.1° |
| H19 | C13 | C12 | H18 | 0.5° | 0.0° |
| H20 | C14 | C15 | H21 | 1.1° | 0.0° |
| H16 | C11 | C10 | H15 | 1.3° | 0.3° |
| H16 | C11 | N3 | H17 | 0.4° | 0.3° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H2 | C1 | C2 | H4 | 66.1° | 180.0° |
| H3 | C1 | C2 | H4 | 173.9° | 60.1° |
| H1 | C1 | C2 | H4 | 53.9° | 60.0° |
| H5 | N1 | C4 | H6 | 134.8° | 120.0° |
| H5 | N1 | C4 | H7 | 107.4° | 120.1° |
| H10 | C6 | H8 | H9 | 120.0° | 120.0° |
| H13 | C7 | N2 | H14 | 152.3° | 120.0° |
| H12 | C7 | N2 | H14 | 33.9° | 120.1° |
