A1CX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O3 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| O3 | C12 | sing | 1.43Å | 1.42Å | |
| C14 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | O2 | sing | 1.46Å | 1.42Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| O2 | C8 | sing | 1.34Å | 1.33Å | |
| N4 | C8 | sing | 1.34Å | 1.38Å | |
| N4 | N3 | sing | 1.40Å | 1.40Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| N3 | C7 | sing | 1.38Å | 1.40Å | |
| N8 | C18 | trip | 1.14Å | 1.15Å | |
| C18 | C17 | sing | 1.43Å | 1.41Å | |
| C7 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| N5 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C3 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C4 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | C14 | 108.3° | 109.3° |
| C13 | O3 | C12 | 111.6° | 114.2° |
| O3 | C13 | H14 | 109.7° | 109.5° |
| O3 | C13 | H13 | 109.8° | 109.4° |
| C13 | C14 | C10 | 110.2° | 109.2° |
| C13 | C14 | H15 | 109.3° | 109.6° |
| C13 | C14 | H16 | 109.3° | 109.6° |
| C14 | C13 | H14 | 109.8° | 109.5° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| O3 | C12 | C11 | 111.2° | 109.3° |
| O3 | C12 | H12 | 109.0° | 109.5° |
| O3 | C12 | H11 | 109.0° | 109.5° |
| C14 | C10 | C9 | 110.4° | 110.4° |
| C14 | C10 | C11 | 109.9° | 110.4° |
| C14 | C10 | N4 | 111.0° | 110.7° |
| C10 | C14 | H15 | 109.3° | 109.5° |
| C10 | C14 | H16 | 109.3° | 109.5° |
| C12 | C11 | C10 | 113.2° | 109.2° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C11 | C12 | H11 | 109.0° | 109.5° |
| C12 | C11 | H9 | 108.5° | 109.5° |
| C12 | C11 | H10 | 108.5° | 109.5° |
| C10 | C9 | O2 | 104.6° | 103.8° |
| C9 | C10 | C11 | 114.4° | 110.3° |
| C9 | C10 | N4 | 100.1° | 104.3° |
| C10 | C9 | H8 | 110.7° | 110.6° |
| C10 | C9 | H7 | 110.7° | 110.5° |
| C9 | O2 | C8 | 113.6° | 109.5° |
| O2 | C9 | H8 | 110.7° | 110.6° |
| O2 | C9 | H7 | 110.7° | 110.6° |
| C11 | C10 | N4 | 110.7° | 110.7° |
| C10 | C11 | H9 | 108.5° | 109.5° |
| C10 | C11 | H10 | 108.5° | 109.5° |
| C10 | N4 | C8 | 114.4° | 108.6° |
| C10 | N4 | N3 | 121.6° | 125.7° |
| O2 | C8 | N4 | 105.9° | 113.8° |
| O2 | C8 | O1 | 125.6° | 123.1° |
| C8 | N4 | N3 | 123.9° | 125.7° |
| N4 | C8 | O1 | 128.4° | 123.1° |
| N4 | N3 | C7 | 122.9° | 120.0° |
| N4 | N3 | H6 | 106.0° | 120.0° |
| N3 | C7 | N5 | 119.9° | 120.8° |
| N3 | C7 | C6 | 121.5° | 120.9° |
| C7 | N3 | H6 | 106.0° | 119.9° |
| N8 | C18 | C17 | 179.3° | 179.9° |
| C18 | C17 | N1 | 125.8° | 126.6° |
| C18 | C17 | C3 | 125.7° | 126.6° |
| N5 | C7 | C6 | 118.7° | 118.3° |
| C7 | N5 | C15 | 119.3° | 121.0° |
| C7 | C6 | C5 | 136.6° | 134.8° |
| C7 | C6 | C16 | 115.6° | 118.6° |
| C6 | C5 | C4 | 106.8° | 106.7° |
| C5 | C6 | C16 | 107.8° | 106.5° |
| C6 | C5 | H5 | 126.6° | 126.7° |
| C5 | C4 | C3 | 131.1° | 125.3° |
| C5 | C4 | N7 | 108.7° | 109.4° |
| C4 | C5 | H5 | 126.6° | 126.6° |
| N5 | C15 | N6 | 128.8° | 122.8° |
| N5 | C15 | H17 | 115.6° | 118.6° |
| C6 | C16 | N7 | 106.3° | 107.5° |
| C6 | C16 | N6 | 126.3° | 118.6° |
| N1 | C17 | C3 | 108.4° | 106.8° |
| C17 | N1 | C1 | 129.9° | 126.0° |
| C17 | N1 | N2 | 110.5° | 108.0° |
| C17 | C3 | C4 | 128.8° | 126.4° |
| C17 | C3 | C2 | 103.6° | 107.2° |
| C1 | N1 | N2 | 119.6° | 125.9° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C3 | C4 | N7 | 120.2° | 125.3° |
| C4 | C3 | C2 | 127.6° | 126.4° |
| C4 | N7 | C16 | 110.4° | 109.9° |
| C4 | N7 | H18 | 124.8° | 125.0° |
| C15 | N6 | C16 | 111.4° | 120.7° |
| N6 | C15 | H17 | 115.6° | 118.6° |
| N1 | N2 | C2 | 105.3° | 109.3° |
| C3 | C2 | N2 | 112.2° | 108.6° |
| C3 | C2 | H4 | 123.9° | 125.7° |
| N7 | C16 | N6 | 127.5° | 134.0° |
| C16 | N7 | H18 | 124.8° | 125.1° |
| N2 | C2 | H4 | 123.9° | 125.7° |
| H8 | C9 | H7 | 109.5° | 110.6° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.6° |
| H14 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | C14 | H14 | 119.8° | 120.0° |
| O3 | C13 | C14 | H13 | 119.8° | 119.9° |
| O3 | C13 | C14 | C10 | 62.3° | 56.7° |
| C13 | O3 | C12 | C11 | 61.1° | 61.6° |
| C13 | O3 | C12 | H12 | 59.2° | 58.3° |
| C13 | O3 | C12 | H11 | 178.6° | 178.4° |
| O3 | C13 | C14 | H15 | 57.8° | 63.3° |
| O3 | C13 | C14 | H16 | 177.6° | 176.6° |
| O3 | C13 | H14 | H13 | 120.5° | 120.0° |
| C14 | C13 | O3 | C12 | 68.1° | 61.6° |
| C13 | C14 | C10 | H15 | 120.1° | 120.0° |
| C13 | C14 | C10 | H16 | 120.1° | 120.0° |
| C13 | C14 | C10 | C9 | 76.7° | 177.9° |
| C13 | C14 | C10 | C11 | 50.4° | 55.7° |
| C13 | C14 | C10 | N4 | 173.2° | 67.2° |
| C13 | C14 | H15 | H16 | 119.7° | 120.2° |
| C14 | C13 | H14 | H13 | 120.5° | 120.1° |
| O3 | C12 | C11 | H12 | 120.2° | 120.0° |
| O3 | C12 | C11 | H11 | 120.2° | 120.0° |
| O3 | C12 | C11 | C10 | 48.6° | 56.7° |
| O3 | C12 | H12 | H11 | 119.2° | 120.1° |
| O3 | C12 | C11 | H9 | 169.1° | 63.2° |
| O3 | C12 | C11 | H10 | 72.0° | 176.6° |
| C12 | O3 | C13 | H14 | 172.0° | 178.4° |
| C12 | O3 | C13 | H13 | 51.7° | 58.3° |
| C14 | C10 | C11 | C12 | 44.0° | 55.6° |
| C14 | C10 | C9 | C11 | 124.6° | 122.2° |
| C14 | C10 | C9 | N4 | 117.1° | 118.9° |
| C14 | C10 | C9 | O2 | 107.1° | 118.9° |
| C14 | C10 | C11 | N4 | 123.0° | 122.9° |
| C14 | C10 | N4 | C8 | 111.5° | 118.6° |
| C14 | C10 | N4 | N3 | 68.7° | 61.3° |
| C14 | C10 | C9 | H8 | 12.1° | 0.3° |
| C14 | C10 | C9 | H7 | 133.7° | 122.5° |
| C10 | C14 | H15 | H16 | 119.6° | 120.1° |
| C14 | C10 | C11 | H9 | 164.6° | 64.2° |
| C14 | C10 | C11 | H10 | 76.5° | 175.5° |
| C10 | C14 | C13 | H14 | 177.9° | 176.7° |
| C10 | C14 | C13 | H13 | 57.5° | 63.2° |
| C12 | C11 | C10 | C9 | 80.9° | 177.9° |
| C12 | C11 | C10 | H9 | 120.6° | 119.9° |
| C12 | C11 | C10 | H10 | 120.5° | 119.9° |
| C12 | C11 | C10 | N4 | 167.0° | 67.2° |
| C11 | C12 | H12 | H11 | 119.2° | 120.0° |
| C12 | C11 | H9 | H10 | 118.3° | 120.1° |
| C10 | C9 | O2 | H8 | 119.2° | 118.6° |
| C10 | C9 | O2 | H7 | 119.2° | 118.5° |
| C9 | C10 | C11 | N4 | 112.1° | 114.9° |
| C10 | C9 | O2 | C8 | 12.9° | 0.0° |
| C9 | C10 | N4 | C8 | 5.1° | 0.0° |
| C9 | C10 | N4 | N3 | 174.7° | 180.0° |
| C10 | C9 | H8 | H7 | 122.3° | 122.8° |
| C9 | C10 | C14 | H15 | 163.2° | 57.9° |
| C9 | C10 | C14 | H16 | 43.4° | 62.1° |
| C9 | C10 | C11 | H9 | 39.7° | 58.0° |
| C9 | C10 | C11 | H10 | 158.6° | 62.3° |
| O2 | C9 | C10 | C11 | 128.3° | 118.9° |
| O2 | C9 | C10 | N4 | 10.0° | 0.0° |
| C9 | O2 | C8 | N4 | 9.7° | 0.1° |
| C9 | O2 | C8 | O1 | 170.4° | 180.0° |
| O2 | C9 | H8 | H7 | 122.3° | 122.8° |
| C11 | C10 | N4 | C8 | 126.1° | 118.7° |
| C11 | C10 | N4 | N3 | 53.7° | 61.4° |
| C11 | C10 | C9 | H8 | 112.5° | 122.5° |
| C11 | C10 | C9 | H7 | 9.0° | 0.3° |
| C10 | C11 | C12 | H12 | 71.7° | 63.3° |
| C10 | C11 | C12 | H11 | 168.8° | 176.7° |
| C11 | C10 | C14 | H15 | 69.7° | 64.3° |
| C11 | C10 | C14 | H16 | 170.6° | 175.6° |
| C10 | C11 | H9 | H10 | 118.3° | 120.2° |
| C10 | N4 | C8 | O2 | 2.3° | 0.0° |
| C10 | N4 | C8 | N3 | 179.8° | 180.0° |
| C10 | N4 | C8 | O1 | 177.9° | 180.0° |
| C10 | N4 | N3 | C7 | 117.0° | 106.1° |
| N4 | C10 | C9 | H8 | 129.2° | 118.6° |
| N4 | C10 | C9 | H7 | 109.2° | 118.6° |
| N4 | C10 | C14 | H15 | 53.1° | 172.8° |
| N4 | C10 | C14 | H16 | 66.7° | 52.8° |
| N4 | C10 | C11 | H9 | 72.4° | 172.9° |
| N4 | C10 | C11 | H10 | 46.5° | 52.6° |
| C10 | N4 | N3 | H6 | 4.8° | 74.0° |
| O2 | C8 | N4 | O1 | 179.9° | 180.0° |
| O2 | C8 | N4 | N3 | 177.9° | 180.0° |
| C8 | O2 | C9 | H8 | 132.1° | 118.5° |
| C8 | O2 | C9 | H7 | 106.4° | 118.6° |
| C8 | N4 | N3 | C7 | 62.8° | 73.9° |
| C8 | N4 | N3 | H6 | 175.4° | 106.0° |
| N3 | N4 | C8 | O1 | 1.9° | 0.0° |
| N4 | N3 | C7 | H6 | 121.9° | 179.9° |
| N4 | N3 | C7 | N5 | 15.8° | 0.0° |
| N4 | N3 | C7 | C6 | 164.1° | 179.9° |
| N3 | C7 | N5 | C6 | 179.9° | 180.0° |
| N3 | C7 | C6 | C5 | 0.3° | 0.3° |
| N3 | C7 | N5 | C15 | 180.0° | 180.0° |
| N3 | C7 | C6 | C16 | 179.8° | 180.0° |
| N8 | C18 | C17 | N1 | 172.7° | 102.6° |
| N8 | C18 | C17 | C3 | 6.9° | 77.5° |
| C18 | C17 | N1 | C3 | 179.6° | 179.9° |
| C18 | C17 | N1 | C1 | 0.3° | 0.0° |
| C18 | C17 | C3 | C4 | 0.7° | 0.0° |
| C18 | C17 | N1 | N2 | 179.9° | 180.0° |
| C18 | C17 | C3 | C2 | 179.9° | 180.0° |
| N5 | C7 | C6 | C5 | 179.6° | 179.7° |
| N5 | C7 | C6 | C16 | 0.3° | 0.1° |
| C7 | N5 | C15 | N6 | 0.1° | 0.2° |
| C7 | N5 | C15 | H17 | 179.9° | 179.8° |
| N5 | C7 | N3 | H6 | 106.1° | 180.0° |
| C7 | C6 | C5 | C16 | 179.9° | 179.8° |
| C7 | C6 | C5 | C4 | 179.8° | 179.7° |
| C6 | C7 | N5 | C15 | 0.1° | 0.0° |
| C7 | C6 | C16 | N7 | 179.6° | 179.8° |
| C7 | C6 | C16 | N6 | 0.7° | 0.1° |
| C7 | C6 | C5 | H5 | 0.2° | 0.2° |
| C6 | C7 | N3 | H6 | 74.0° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C6 | C5 | C4 | N7 | 0.7° | 0.0° |
| C5 | C6 | C16 | N7 | 0.3° | 0.1° |
| C5 | C6 | C16 | N6 | 179.3° | 180.0° |
| C4 | C5 | C6 | C16 | 0.3° | 0.0° |
| C5 | C4 | C3 | C17 | 12.1° | 140.0° |
| C5 | C4 | C3 | N7 | 178.6° | 180.0° |
| C5 | C4 | C3 | C2 | 167.3° | 40.0° |
| C5 | C4 | N7 | C16 | 1.0° | 0.0° |
| C5 | C4 | N7 | H18 | 179.1° | 180.0° |
| N5 | C15 | N6 | H17 | 180.0° | 179.6° |
| N5 | C15 | N6 | C16 | 0.3° | 0.4° |
| C6 | C16 | N7 | C4 | 0.8° | 0.1° |
| C6 | C16 | N6 | C15 | 0.6° | 0.4° |
| C6 | C16 | N7 | N6 | 179.0° | 179.9° |
| C16 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C16 | N7 | H18 | 179.2° | 180.0° |
| C17 | N1 | C1 | N2 | 179.7° | 180.0° |
| N1 | C17 | C3 | C4 | 179.7° | 180.0° |
| N1 | C17 | C3 | C2 | 0.2° | 0.0° |
| C17 | N1 | N2 | C2 | 0.2° | 0.0° |
| C17 | N1 | C1 | H2 | 179.7° | 90.0° |
| C17 | N1 | C1 | H1 | 60.3° | 150.0° |
| C17 | N1 | C1 | H3 | 59.7° | 30.0° |
| C3 | C17 | N1 | C1 | 180.0° | 180.0° |
| C17 | C3 | C4 | C2 | 179.4° | 180.0° |
| C17 | C3 | C4 | N7 | 169.4° | 40.1° |
| C3 | C17 | N1 | N2 | 0.3° | 0.0° |
| C17 | C3 | C2 | N2 | 0.1° | 0.0° |
| C17 | C3 | C2 | H4 | 179.9° | 180.0° |
| C1 | N1 | N2 | C2 | 180.0° | 180.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | N7 | C16 | 179.8° | 180.0° |
| C4 | C3 | C2 | N2 | 179.6° | 180.0° |
| C4 | C3 | C2 | H4 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 0.6° | 0.0° |
| C3 | C4 | N7 | H18 | 0.2° | 0.1° |
| N7 | C4 | C3 | C2 | 11.3° | 139.9° |
| C4 | N7 | C16 | H18 | 180.0° | 179.9° |
| C4 | N7 | C16 | N6 | 179.7° | 179.9° |
| N7 | C4 | C5 | H5 | 179.3° | 179.9° |
| C15 | N6 | C16 | N7 | 179.4° | 179.5° |
| N1 | N2 | C2 | C3 | 0.0° | 0.0° |
| N2 | N1 | C1 | H2 | 0.0° | 90.0° |
| N2 | N1 | C1 | H1 | 120.0° | 30.0° |
| N2 | N1 | C1 | H3 | 120.0° | 150.1° |
| N1 | N2 | C2 | H4 | 180.0° | 180.0° |
| C3 | C2 | N2 | H4 | 180.0° | 180.0° |
| C16 | N6 | C15 | H17 | 179.7° | 180.0° |
| N6 | C16 | N7 | H18 | 0.3° | 0.1° |
| H12 | C12 | C11 | H9 | 48.9° | 176.8° |
| H12 | C12 | C11 | H10 | 167.8° | 56.6° |
| H11 | C12 | C11 | H9 | 70.6° | 56.7° |
| H11 | C12 | C11 | H10 | 48.3° | 63.5° |
| H15 | C14 | C13 | H14 | 62.0° | 56.7° |
| H15 | C14 | C13 | H13 | 177.6° | 176.8° |
| H16 | C14 | C13 | H14 | 57.7° | 63.4° |
| H16 | C14 | C13 | H13 | 62.6° | 56.8° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
