A1CX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.55Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.34Å | 1.34Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C7 | sing | 1.38Å | 1.40Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.44Å | Aromatic |
| C11 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | N5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 110.8° | 110.1° |
| C3 | C2 | C1 | 110.5° | 110.2° |
| C3 | C2 | N1 | 109.3° | 110.2° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C4 | C5 | 107.1° | 101.7° |
| C4 | C2 | C1 | 110.9° | 110.5° |
| C4 | C2 | N1 | 102.9° | 105.5° |
| C2 | C4 | H8 | 110.0° | 111.0° |
| C2 | C4 | H7 | 110.1° | 111.0° |
| C4 | C5 | C6 | 103.5° | 104.2° |
| C5 | C4 | H8 | 110.1° | 111.0° |
| C5 | C4 | H7 | 110.1° | 111.0° |
| C4 | C5 | H9 | 110.9° | 110.5° |
| C4 | C5 | H10 | 110.9° | 110.4° |
| C1 | C2 | N1 | 112.2° | 110.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C6 | 115.3° | 111.3° |
| C2 | N1 | N2 | 121.3° | 124.4° |
| C5 | C6 | N1 | 109.9° | 110.1° |
| C5 | C6 | O1 | 123.9° | 124.9° |
| C6 | C5 | H9 | 111.0° | 110.5° |
| C6 | C5 | H10 | 110.9° | 110.4° |
| C6 | N1 | N2 | 123.4° | 124.4° |
| N1 | C6 | O1 | 126.1° | 125.0° |
| N1 | N2 | C7 | 121.4° | 120.0° |
| N1 | N2 | H11 | 106.4° | 120.0° |
| N2 | C7 | N3 | 118.5° | 120.8° |
| N2 | C7 | C10 | 122.3° | 120.8° |
| C7 | N2 | H11 | 106.4° | 120.0° |
| C13 | C12 | C11 | 120.8° | 119.8° |
| C12 | C13 | C14 | 120.4° | 120.3° |
| C13 | C12 | H13 | 119.6° | 120.1° |
| C12 | C13 | H14 | 119.8° | 119.9° |
| C12 | C11 | C10 | 135.6° | 133.8° |
| C12 | C11 | C19 | 117.7° | 120.0° |
| C11 | C12 | H13 | 119.6° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.5° |
| C13 | C14 | H15 | 119.9° | 119.8° |
| C14 | C13 | H14 | 119.8° | 119.9° |
| N3 | C7 | C10 | 119.2° | 118.5° |
| C7 | N3 | C8 | 119.0° | 120.9° |
| C7 | C10 | C11 | 138.4° | 134.7° |
| C7 | C10 | C9 | 115.4° | 118.7° |
| N3 | C8 | N4 | 128.0° | 122.6° |
| N3 | C8 | H12 | 116.0° | 118.7° |
| C10 | C11 | C19 | 106.7° | 106.3° |
| C11 | C10 | C9 | 106.2° | 106.6° |
| C11 | C19 | C15 | 122.0° | 119.4° |
| C11 | C19 | N5 | 108.8° | 108.3° |
| C10 | C9 | N4 | 125.1° | 118.4° |
| C10 | C9 | N5 | 109.8° | 108.4° |
| C14 | C15 | C19 | 118.9° | 120.1° |
| C14 | C15 | C16 | 121.7° | 119.9° |
| C15 | C14 | H15 | 119.8° | 119.7° |
| C15 | C19 | N5 | 129.2° | 132.3° |
| C19 | C15 | C16 | 119.4° | 120.0° |
| C19 | N5 | C9 | 108.5° | 110.4° |
| C19 | N5 | H21 | 125.7° | 124.8° |
| C8 | N4 | C9 | 113.2° | 120.9° |
| N4 | C8 | H12 | 116.0° | 118.7° |
| C15 | C16 | C17 | 124.0° | 117.5° |
| C15 | C16 | C18 | 120.8° | 117.5° |
| C15 | C16 | H16 | 114.0° | 115.6° |
| N4 | C9 | N5 | 125.1° | 133.1° |
| C9 | N5 | H21 | 125.8° | 124.8° |
| C17 | C16 | C18 | 59.7° | 60.0° |
| C16 | C17 | C18 | 60.2° | 60.0° |
| C16 | C17 | H18 | 120.0° | 117.5° |
| C16 | C17 | H17 | 120.0° | 117.5° |
| C17 | C16 | H16 | 113.9° | 117.5° |
| C16 | C18 | C17 | 60.1° | 60.0° |
| C18 | C16 | H16 | 113.8° | 117.5° |
| C16 | C18 | H19 | 120.0° | 117.5° |
| C16 | C18 | H20 | 120.0° | 117.5° |
| C18 | C17 | H18 | 120.0° | 117.5° |
| C18 | C17 | H17 | 120.0° | 117.5° |
| C17 | C18 | H19 | 120.0° | 117.6° |
| C17 | C18 | H20 | 120.0° | 117.5° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H4 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.5° | 115.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 115.5° |
| H8 | C4 | H7 | 109.5° | 110.9° |
| H9 | C5 | H10 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C1 | 123.2° | 121.9° |
| C3 | C2 | C4 | N1 | 116.8° | 118.9° |
| C3 | C2 | C4 | C5 | 105.9° | 93.6° |
| C3 | C2 | C1 | N1 | 122.3° | 121.9° |
| C3 | C2 | N1 | C6 | 110.8° | 102.0° |
| C3 | C2 | N1 | N2 | 69.4° | 78.2° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.1° |
| C2 | C3 | H5 | H4 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 59.3° |
| C3 | C2 | C1 | H3 | 60.0° | 179.3° |
| C3 | C2 | C1 | H2 | 60.0° | 60.8° |
| C3 | C2 | C4 | H8 | 13.7° | 24.5° |
| C3 | C2 | C4 | H7 | 134.4° | 148.3° |
| C2 | C4 | C5 | H8 | 119.6° | 118.1° |
| C2 | C4 | C5 | H7 | 119.6° | 118.1° |
| C4 | C2 | C1 | N1 | 114.4° | 116.2° |
| C2 | C4 | C5 | C6 | 10.8° | 24.9° |
| C4 | C2 | N1 | C6 | 7.1° | 16.8° |
| C4 | C2 | N1 | N2 | 172.8° | 162.9° |
| C4 | C2 | C3 | H6 | 180.0° | 61.4° |
| C4 | C2 | C3 | H5 | 60.0° | 58.6° |
| C4 | C2 | C3 | H4 | 60.0° | 178.6° |
| C4 | C2 | C1 | H1 | 56.7° | 178.8° |
| C4 | C2 | C1 | H3 | 63.3° | 58.8° |
| C4 | C2 | C1 | H2 | 176.7° | 61.1° |
| C2 | C4 | H8 | H7 | 121.1° | 123.8° |
| C2 | C4 | C5 | H9 | 108.3° | 143.6° |
| C2 | C4 | C5 | H10 | 129.8° | 93.7° |
| C5 | C4 | C2 | C1 | 130.9° | 144.5° |
| C5 | C4 | C2 | N1 | 10.8° | 25.4° |
| C4 | C5 | C6 | H9 | 119.0° | 118.7° |
| C4 | C5 | C6 | H10 | 119.0° | 118.6° |
| C4 | C5 | C6 | N1 | 6.8° | 16.4° |
| C4 | C5 | C6 | O1 | 173.4° | 163.8° |
| C5 | C4 | H8 | H7 | 121.1° | 123.9° |
| C4 | C5 | H9 | H10 | 122.7° | 122.6° |
| C1 | C2 | N1 | C6 | 126.3° | 136.1° |
| C1 | C2 | N1 | N2 | 53.6° | 43.7° |
| C1 | C2 | C3 | H6 | 56.6° | 60.8° |
| C1 | C2 | C3 | H5 | 63.3° | 179.3° |
| C1 | C2 | C3 | H4 | 176.7° | 59.3° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 109.4° | 97.4° |
| C1 | C2 | C4 | H7 | 11.3° | 26.4° |
| C2 | N1 | C6 | C5 | 0.2° | 0.2° |
| C2 | N1 | C6 | N2 | 179.8° | 179.8° |
| C2 | N1 | C6 | O1 | 179.6° | 179.6° |
| C2 | N1 | N2 | C7 | 112.2° | 105.0° |
| C2 | N1 | N2 | H11 | 9.5° | 74.7° |
| N1 | C2 | C3 | H6 | 67.3° | 177.4° |
| N1 | C2 | C3 | H5 | 172.7° | 57.4° |
| N1 | C2 | C3 | H4 | 52.7° | 62.6° |
| N1 | C2 | C1 | H1 | 57.7° | 62.6° |
| N1 | C2 | C1 | H3 | 177.7° | 57.4° |
| N1 | C2 | C1 | H2 | 62.3° | 177.4° |
| N1 | C2 | C4 | H8 | 130.5° | 143.5° |
| N1 | C2 | C4 | H7 | 108.8° | 92.8° |
| C5 | C6 | N1 | O1 | 179.8° | 179.7° |
| C5 | C6 | N1 | N2 | 179.6° | 179.6° |
| C6 | C5 | C4 | H8 | 130.4° | 143.0° |
| C6 | C5 | C4 | H7 | 108.9° | 93.2° |
| C6 | C5 | H9 | H10 | 122.8° | 122.6° |
| C6 | N1 | N2 | C7 | 67.7° | 75.2° |
| C6 | N1 | N2 | H11 | 170.7° | 105.1° |
| N1 | C6 | C5 | H9 | 112.2° | 135.2° |
| N1 | C6 | C5 | H10 | 125.9° | 102.1° |
| N2 | N1 | C6 | O1 | 0.6° | 0.6° |
| N1 | N2 | C7 | H11 | 121.6° | 179.7° |
| N1 | N2 | C7 | N3 | 17.5° | 0.3° |
| N1 | N2 | C7 | C10 | 161.8° | 179.7° |
| O1 | C6 | C5 | H9 | 67.6° | 45.1° |
| O1 | C6 | C5 | H10 | 54.3° | 77.6° |
| N2 | C7 | N3 | C10 | 179.3° | 180.0° |
| N2 | C7 | N3 | C8 | 179.8° | 180.0° |
| N2 | C7 | C10 | C11 | 0.6° | 0.0° |
| N2 | C7 | C10 | C9 | 179.9° | 180.0° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C19 | 0.2° | 0.1° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H15 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C7 | 0.3° | 0.1° |
| C12 | C11 | C10 | C19 | 179.9° | 179.9° |
| C12 | C11 | C10 | C9 | 179.8° | 179.9° |
| C12 | C11 | C19 | C15 | 0.1° | 0.0° |
| C12 | C11 | C19 | N5 | 179.9° | 179.7° |
| C11 | C12 | C13 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.8° |
| C13 | C14 | C15 | C19 | 0.3° | 0.2° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| N3 | C7 | C10 | C11 | 179.9° | 180.0° |
| N3 | C7 | C10 | C9 | 0.7° | 0.0° |
| C7 | N3 | C8 | N4 | 0.2° | 0.0° |
| N3 | C7 | N2 | H11 | 104.2° | 180.0° |
| C7 | N3 | C8 | H12 | 179.8° | 180.0° |
| C10 | C7 | N3 | C8 | 0.5° | 0.0° |
| C7 | C10 | C11 | C9 | 179.5° | 180.0° |
| C7 | C10 | C11 | C19 | 179.6° | 180.0° |
| C7 | C10 | C9 | N4 | 0.6° | 0.0° |
| C7 | C10 | C9 | N5 | 180.0° | 179.7° |
| C10 | C7 | N2 | H11 | 76.6° | 0.0° |
| N3 | C8 | N4 | H12 | 180.0° | 180.0° |
| N3 | C8 | N4 | C9 | 0.1° | 0.0° |
| C10 | C11 | C19 | C15 | 180.0° | 179.9° |
| C10 | C11 | C19 | N5 | 0.2° | 0.2° |
| C11 | C10 | C9 | N4 | 179.7° | 180.0° |
| C11 | C10 | C9 | N5 | 0.4° | 0.2° |
| C10 | C11 | C12 | H13 | 0.1° | 0.1° |
| C19 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C19 | C15 | C14 | 0.2° | 0.1° |
| C11 | C19 | C15 | N5 | 179.8° | 179.6° |
| C11 | C19 | C15 | C16 | 179.4° | 179.9° |
| C11 | C19 | N5 | C9 | 0.4° | 0.3° |
| C19 | C11 | C12 | H13 | 179.8° | 180.0° |
| C11 | C19 | N5 | H21 | 179.6° | 179.7° |
| C10 | C9 | N5 | C19 | 0.5° | 0.4° |
| C10 | C9 | N4 | C8 | 0.4° | 0.0° |
| C10 | C9 | N4 | N5 | 179.3° | 179.7° |
| C10 | C9 | N5 | H21 | 179.5° | 179.6° |
| C14 | C15 | C19 | C16 | 179.2° | 179.8° |
| C14 | C15 | C19 | N5 | 179.6° | 179.8° |
| C14 | C15 | C16 | C17 | 39.5° | 60.0° |
| C14 | C15 | C16 | C18 | 32.7° | 8.6° |
| C15 | C14 | C13 | H14 | 179.8° | 179.9° |
| C14 | C15 | C16 | H16 | 174.0° | 154.3° |
| C15 | C19 | N5 | C9 | 179.8° | 180.0° |
| C19 | C15 | C16 | C17 | 141.3° | 119.8° |
| C19 | C15 | C16 | C18 | 146.6° | 171.6° |
| C19 | C15 | C14 | H15 | 179.7° | 180.0° |
| C19 | C15 | C16 | H16 | 5.2° | 25.9° |
| C15 | C19 | N5 | H21 | 0.2° | 0.0° |
| N5 | C19 | C15 | C16 | 0.4° | 0.4° |
| C19 | N5 | C9 | N4 | 179.9° | 179.9° |
| C19 | N5 | C9 | H21 | 180.0° | 180.0° |
| C8 | N4 | C9 | N5 | 179.6° | 179.7° |
| C15 | C16 | C17 | C18 | 108.7° | 107.5° |
| C15 | C16 | C17 | H16 | 146.6° | 145.0° |
| C15 | C16 | C18 | H16 | 141.4° | 145.0° |
| C16 | C15 | C14 | H15 | 0.5° | 0.2° |
| C15 | C16 | C17 | H18 | 141.8° | 145.0° |
| C15 | C16 | C17 | H17 | 0.8° | 0.0° |
| C15 | C16 | C18 | H19 | 4.4° | 145.0° |
| C15 | C16 | C18 | H20 | 136.6° | 0.1° |
| C9 | N4 | C8 | H12 | 179.9° | 180.0° |
| N4 | C9 | N5 | H21 | 0.2° | 0.0° |
| C17 | C16 | C18 | H16 | 104.7° | 107.5° |
| C16 | C17 | C18 | H18 | 109.5° | 107.5° |
| C16 | C17 | C18 | H17 | 109.5° | 107.5° |
| C16 | C17 | H18 | H17 | 144.7° | 145.7° |
| C17 | C16 | C18 | H19 | 109.5° | 107.5° |
| C17 | C16 | C18 | H20 | 109.5° | 107.4° |
| C16 | C18 | H19 | H20 | 144.6° | 145.7° |
| C18 | C17 | H18 | H17 | 144.6° | 145.7° |
| C17 | C18 | H19 | H20 | 144.7° | 145.7° |
| H6 | C3 | H5 | H4 | 120.0° | 120.0° |
| H13 | C12 | C13 | H14 | 0.1° | 0.0° |
| H15 | C14 | C13 | H14 | 0.2° | 0.1° |
| H18 | C17 | C16 | H16 | 4.8° | 0.0° |
| H18 | C17 | C18 | H19 | 141.0° | 0.0° |
| H18 | C17 | C18 | H20 | 0.0° | 145.0° |
| H17 | C17 | C16 | H16 | 145.8° | 145.0° |
| H17 | C17 | C18 | H19 | 0.0° | 145.0° |
| H17 | C17 | C18 | H20 | 141.0° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H16 | C16 | C18 | H19 | 145.8° | 0.1° |
| H16 | C16 | C18 | H20 | 4.8° | 145.1° |
| H8 | C4 | C5 | H9 | 11.3° | 98.3° |
| H8 | C4 | C5 | H10 | 110.6° | 24.4° |
| H7 | C4 | C5 | H9 | 132.1° | 25.5° |
| H7 | C4 | C5 | H10 | 10.2° | 148.2° |
