A1CX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | O2 | sing | 1.46Å | 1.42Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | N4 | sing | 1.47Å | 1.45Å | |
| O2 | C8 | sing | 1.34Å | 1.33Å | |
| N4 | C8 | sing | 1.34Å | 1.37Å | |
| N4 | N3 | sing | 1.40Å | 1.40Å | |
| C8 | O1 | doub | 1.22Å | 1.22Å | |
| N8 | C16 | trip | 1.14Å | 1.15Å | |
| N3 | C7 | sing | 1.38Å | 1.39Å | |
| C16 | C15 | sing | 1.43Å | 1.40Å | |
| C7 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| N5 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C4 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | 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 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | 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 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 111.5° | 110.6° |
| C11 | C10 | C12 | 111.3° | 110.5° |
| C11 | C10 | N4 | 110.0° | 110.7° |
| C10 | C11 | H10 | 109.5° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| C10 | C9 | O2 | 104.4° | 104.0° |
| C9 | C10 | C12 | 111.7° | 110.6° |
| C9 | C10 | N4 | 99.5° | 103.8° |
| C10 | C9 | H8 | 110.7° | 110.5° |
| C10 | C9 | H7 | 110.7° | 110.5° |
| C9 | O2 | C8 | 114.1° | 109.5° |
| O2 | C9 | H8 | 110.7° | 110.5° |
| O2 | C9 | H7 | 110.7° | 110.6° |
| C12 | C10 | N4 | 112.4° | 110.5° |
| C10 | C12 | H13 | 109.5° | 109.4° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H14 | 109.5° | 109.5° |
| C10 | N4 | C8 | 115.1° | 108.8° |
| C10 | N4 | N3 | 122.6° | 125.6° |
| O2 | C8 | N4 | 105.5° | 113.9° |
| O2 | C8 | O1 | 126.9° | 123.1° |
| C8 | N4 | N3 | 122.2° | 125.6° |
| N4 | C8 | O1 | 127.6° | 123.0° |
| N4 | N3 | C7 | 122.7° | 120.0° |
| N4 | N3 | H6 | 106.1° | 119.9° |
| N8 | C16 | C15 | 179.3° | 180.0° |
| N3 | C7 | N5 | 120.0° | 120.9° |
| N3 | C7 | C6 | 120.6° | 120.8° |
| C7 | N3 | H6 | 106.1° | 120.1° |
| C16 | C15 | N1 | 124.8° | 126.6° |
| C16 | C15 | C3 | 126.6° | 126.6° |
| N5 | C7 | C6 | 119.3° | 118.3° |
| C7 | N5 | C13 | 118.6° | 121.1° |
| C7 | C6 | C5 | 136.6° | 134.9° |
| C7 | C6 | C14 | 115.0° | 118.6° |
| C6 | C5 | C4 | 106.4° | 106.7° |
| C5 | C6 | C14 | 108.3° | 106.5° |
| C6 | C5 | H5 | 126.8° | 126.6° |
| C5 | C4 | C3 | 131.3° | 125.3° |
| C5 | C4 | N7 | 108.7° | 109.5° |
| C4 | C5 | H5 | 126.8° | 126.7° |
| N5 | C13 | N6 | 128.8° | 122.7° |
| N5 | C13 | H15 | 115.6° | 118.6° |
| C6 | C14 | N7 | 105.9° | 107.5° |
| C6 | C14 | N6 | 126.4° | 118.5° |
| N1 | C15 | C3 | 108.5° | 106.8° |
| C15 | N1 | C1 | 130.3° | 126.0° |
| C15 | N1 | N2 | 110.3° | 108.0° |
| C15 | C3 | C4 | 131.1° | 126.4° |
| C15 | C3 | C2 | 103.2° | 107.2° |
| C1 | N1 | N2 | 119.4° | 126.0° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| C3 | C4 | N7 | 120.0° | 125.3° |
| C4 | C3 | C2 | 125.6° | 126.4° |
| C4 | N7 | C14 | 110.6° | 109.9° |
| C4 | N7 | H16 | 124.7° | 125.1° |
| N1 | N2 | C2 | 105.3° | 109.3° |
| C3 | C2 | N2 | 112.6° | 108.7° |
| C3 | C2 | H4 | 123.7° | 125.7° |
| C13 | N6 | C14 | 111.8° | 120.8° |
| N6 | C13 | H15 | 115.6° | 118.6° |
| N7 | C14 | N6 | 127.7° | 134.0° |
| C14 | N7 | H16 | 124.7° | 125.1° |
| N2 | C2 | H4 | 123.7° | 125.7° |
| H8 | C9 | H7 | 109.5° | 110.6° |
| H13 | C12 | H12 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H9 | 109.5° | 109.4° |
| H11 | C11 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | C12 | 125.2° | 122.7° |
| C11 | C10 | C9 | N4 | 116.0° | 118.8° |
| C11 | C10 | C9 | O2 | 105.3° | 118.7° |
| C11 | C10 | C12 | N4 | 123.8° | 122.8° |
| C11 | C10 | N4 | C8 | 108.3° | 118.7° |
| C11 | C10 | N4 | N3 | 67.7° | 61.3° |
| C11 | C10 | C9 | H8 | 13.8° | 0.1° |
| C11 | C10 | C9 | H7 | 135.5° | 122.6° |
| C11 | C10 | C12 | H13 | 180.0° | 61.3° |
| C11 | C10 | C12 | H12 | 60.0° | 58.7° |
| C11 | C10 | C12 | H14 | 60.0° | 178.7° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H9 | 120.0° | 120.0° |
| C10 | C11 | H11 | H9 | 120.0° | 120.1° |
| C10 | C9 | O2 | H8 | 119.2° | 118.6° |
| C10 | C9 | O2 | H7 | 119.2° | 118.7° |
| C9 | C10 | C12 | N4 | 110.9° | 114.4° |
| C10 | C9 | O2 | C8 | 10.5° | 0.0° |
| C9 | C10 | N4 | C8 | 8.8° | 0.0° |
| C9 | C10 | N4 | N3 | 175.2° | 180.0° |
| C10 | C9 | H8 | H7 | 122.4° | 122.7° |
| C9 | C10 | C12 | H13 | 54.7° | 61.5° |
| C9 | C10 | C12 | H12 | 65.3° | 178.6° |
| C9 | C10 | C12 | H14 | 174.7° | 58.5° |
| C9 | C10 | C11 | H10 | 180.0° | 58.6° |
| C9 | C10 | C11 | H11 | 60.0° | 178.5° |
| C9 | C10 | C11 | H9 | 60.0° | 61.4° |
| O2 | C9 | C10 | C12 | 129.4° | 118.6° |
| O2 | C9 | C10 | N4 | 10.6° | 0.0° |
| C9 | O2 | C8 | N4 | 5.1° | 0.0° |
| C9 | O2 | C8 | O1 | 176.3° | 180.0° |
| O2 | C9 | H8 | H7 | 122.3° | 122.7° |
| C12 | C10 | N4 | C8 | 127.1° | 118.6° |
| C12 | C10 | N4 | N3 | 56.9° | 61.4° |
| C12 | C10 | C9 | H8 | 111.4° | 122.8° |
| C12 | C10 | C9 | H7 | 10.3° | 0.1° |
| C10 | C12 | H13 | H12 | 120.0° | 120.0° |
| C10 | C12 | H13 | H14 | 120.0° | 120.0° |
| C10 | C12 | H12 | H14 | 120.0° | 120.0° |
| C12 | C10 | C11 | H10 | 54.6° | 178.7° |
| C12 | C10 | C11 | H11 | 65.5° | 58.7° |
| C12 | C10 | C11 | H9 | 174.5° | 61.4° |
| C10 | N4 | C8 | O2 | 3.0° | 0.0° |
| C10 | N4 | C8 | N3 | 176.1° | 180.0° |
| C10 | N4 | C8 | O1 | 175.5° | 180.0° |
| C10 | N4 | N3 | C7 | 125.8° | 105.0° |
| N4 | C10 | C9 | H8 | 129.8° | 118.6° |
| N4 | C10 | C9 | H7 | 108.5° | 118.6° |
| N4 | C10 | C12 | H13 | 56.2° | 175.9° |
| N4 | C10 | C12 | H12 | 176.2° | 64.2° |
| N4 | C10 | C12 | H14 | 63.8° | 55.9° |
| N4 | C10 | C11 | H10 | 70.6° | 55.9° |
| N4 | C10 | C11 | H11 | 169.3° | 64.0° |
| N4 | C10 | C11 | H9 | 49.4° | 175.9° |
| C10 | N4 | N3 | H6 | 4.0° | 75.0° |
| O2 | C8 | N4 | O1 | 178.5° | 180.0° |
| O2 | C8 | N4 | N3 | 179.1° | 180.0° |
| C8 | O2 | C9 | H8 | 129.7° | 118.6° |
| C8 | O2 | C9 | H7 | 108.7° | 118.6° |
| C8 | N4 | N3 | C7 | 58.4° | 75.0° |
| C8 | N4 | N3 | H6 | 179.8° | 105.1° |
| N3 | N4 | C8 | O1 | 0.6° | 0.0° |
| N4 | N3 | C7 | H6 | 121.8° | 179.9° |
| N4 | N3 | C7 | N5 | 23.9° | 0.0° |
| N4 | N3 | C7 | C6 | 157.9° | 180.0° |
| N8 | C16 | C15 | N1 | 171.0° | 46.6° |
| N8 | C16 | C15 | C3 | 10.9° | 133.4° |
| N3 | C7 | N5 | C6 | 178.2° | 180.0° |
| N3 | C7 | C6 | C5 | 2.4° | 0.3° |
| N3 | C7 | N5 | C13 | 179.7° | 180.0° |
| N3 | C7 | C6 | C14 | 179.4° | 180.0° |
| C16 | C15 | N1 | C3 | 178.4° | 180.0° |
| C16 | C15 | N1 | C1 | 1.2° | 0.0° |
| C16 | C15 | C3 | C4 | 2.5° | 0.0° |
| C16 | C15 | N1 | N2 | 178.8° | 180.0° |
| C16 | C15 | C3 | C2 | 178.8° | 180.0° |
| N5 | C7 | C6 | C5 | 179.5° | 179.7° |
| N5 | C7 | C6 | C14 | 1.3° | 0.0° |
| C7 | N5 | C13 | N6 | 1.3° | 0.2° |
| C7 | N5 | C13 | H15 | 178.7° | 179.8° |
| N5 | C7 | N3 | H6 | 97.9° | 180.0° |
| C7 | C6 | C5 | C14 | 178.3° | 179.7° |
| C7 | C6 | C5 | C4 | 179.5° | 179.7° |
| C6 | C7 | N5 | C13 | 1.5° | 0.0° |
| C7 | C6 | C14 | N7 | 179.0° | 179.8° |
| C7 | C6 | C14 | N6 | 0.8° | 0.2° |
| C7 | C6 | C5 | H5 | 0.5° | 0.3° |
| C6 | C7 | N3 | H6 | 80.3° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.1° | 180.0° |
| C6 | C5 | C4 | N7 | 1.6° | 0.0° |
| C5 | C6 | C14 | N7 | 0.3° | 0.0° |
| C5 | C6 | C14 | N6 | 179.5° | 180.0° |
| C4 | C5 | C6 | C14 | 1.2° | 0.0° |
| C5 | C4 | C3 | C15 | 19.5° | 139.9° |
| C5 | C4 | C3 | N7 | 177.2° | 179.9° |
| C5 | C4 | C3 | C2 | 158.9° | 40.2° |
| C5 | C4 | N7 | C14 | 1.5° | 0.0° |
| C5 | C4 | N7 | H16 | 178.5° | 180.0° |
| N5 | C13 | N6 | H15 | 180.0° | 179.6° |
| N5 | C13 | N6 | C14 | 0.7° | 0.4° |
| C6 | C14 | N7 | C4 | 0.7° | 0.0° |
| C6 | C14 | N6 | C13 | 0.5° | 0.4° |
| C6 | C14 | N7 | N6 | 179.8° | 180.0° |
| C14 | C6 | C5 | H5 | 178.8° | 180.0° |
| C6 | C14 | N7 | H16 | 179.3° | 180.0° |
| C15 | N1 | C1 | N2 | 179.9° | 180.0° |
| N1 | C15 | C3 | C4 | 179.1° | 180.0° |
| N1 | C15 | C3 | C2 | 0.5° | 0.0° |
| C15 | N1 | N2 | C2 | 0.2° | 0.1° |
| C15 | N1 | C1 | H3 | 179.9° | 90.0° |
| C15 | N1 | C1 | H2 | 60.1° | 150.0° |
| C15 | N1 | C1 | H1 | 59.9° | 30.0° |
| C3 | C15 | N1 | C1 | 179.6° | 180.0° |
| C15 | C3 | C4 | C2 | 178.4° | 179.9° |
| C15 | C3 | C4 | N7 | 163.3° | 40.0° |
| C3 | C15 | N1 | N2 | 0.5° | 0.0° |
| C15 | C3 | C2 | N2 | 0.4° | 0.1° |
| C15 | C3 | C2 | H4 | 179.6° | 179.9° |
| C1 | N1 | N2 | C2 | 179.9° | 180.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.1° |
| N1 | C1 | H2 | H1 | 120.0° | 120.1° |
| C3 | C4 | N7 | C14 | 179.3° | 180.0° |
| C4 | C3 | C2 | N2 | 179.1° | 180.0° |
| C4 | C3 | C2 | H4 | 0.9° | 0.1° |
| C3 | C4 | C5 | H5 | 0.9° | 0.1° |
| C3 | C4 | N7 | H16 | 0.7° | 0.1° |
| N7 | C4 | C3 | C2 | 18.3° | 139.9° |
| C4 | N7 | C14 | H16 | 180.0° | 180.0° |
| C4 | N7 | C14 | N6 | 179.5° | 180.0° |
| N7 | C4 | C5 | H5 | 178.4° | 180.0° |
| N1 | N2 | C2 | C3 | 0.1° | 0.1° |
| N2 | N1 | C1 | H3 | 0.0° | 90.0° |
| N2 | N1 | C1 | H2 | 120.0° | 30.0° |
| N2 | N1 | C1 | H1 | 120.0° | 150.0° |
| N1 | N2 | C2 | H4 | 179.9° | 179.9° |
| C3 | C2 | N2 | H4 | 180.0° | 179.9° |
| C13 | N6 | C14 | N7 | 179.2° | 179.6° |
| C14 | N6 | C13 | H15 | 179.3° | 180.0° |
| N6 | C14 | N7 | H16 | 0.5° | 0.0° |
| H13 | C12 | H12 | H14 | 120.0° | 120.0° |
| H3 | C1 | H2 | H1 | 119.9° | 119.9° |
| H10 | C11 | H11 | H9 | 120.0° | 120.0° |
