A1CX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| F1 | C17 | sing | 1.35Å | 1.35Å | |
| C6 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.4° | 109.4° |
| C1 | C2 | C4 | 112.3° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C3 | C2 | C4 | 111.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H4 | 107.9° | 109.5° |
| C2 | C4 | C5 | 114.6° | 109.5° |
| C2 | C4 | N1 | 111.4° | 109.4° |
| C4 | C2 | H4 | 107.7° | 109.5° |
| C2 | C4 | H8 | 106.5° | 109.5° |
| C4 | C5 | O1 | 110.6° | 109.5° |
| C5 | C4 | N1 | 109.8° | 109.5° |
| C5 | C4 | H8 | 106.5° | 109.5° |
| C4 | C5 | H10 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.2° | 109.5° |
| O1 | C5 | H10 | 109.1° | 109.4° |
| O1 | C5 | H9 | 109.2° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 122.1° | 120.0° |
| N1 | C4 | H8 | 107.5° | 109.5° |
| C4 | N1 | H12 | 106.2° | 120.0° |
| N1 | C6 | C9 | 121.3° | 120.8° |
| N1 | C6 | N2 | 120.0° | 120.8° |
| C6 | N1 | H12 | 106.2° | 120.0° |
| F1 | C17 | C16 | 118.6° | 120.1° |
| F1 | C17 | C12 | 121.1° | 120.1° |
| C9 | C6 | N2 | 118.7° | 118.4° |
| C6 | C9 | C10 | 137.3° | 135.0° |
| C6 | C9 | C8 | 115.4° | 118.6° |
| C6 | N2 | C7 | 119.2° | 121.0° |
| C9 | C10 | C11 | 107.3° | 106.7° |
| C10 | C9 | C8 | 107.4° | 106.5° |
| C9 | C10 | H14 | 126.4° | 126.6° |
| C10 | C11 | C12 | 131.6° | 125.2° |
| C10 | C11 | N4 | 108.2° | 109.5° |
| C11 | C10 | H14 | 126.4° | 126.7° |
| C16 | C17 | C12 | 120.3° | 119.8° |
| C17 | C16 | C15 | 120.8° | 120.1° |
| C17 | C16 | H18 | 119.6° | 119.9° |
| C17 | C12 | C11 | 121.1° | 120.2° |
| C17 | C12 | C13 | 118.4° | 119.7° |
| C16 | C15 | C14 | 119.5° | 120.3° |
| C16 | C15 | H17 | 120.2° | 119.9° |
| C15 | C16 | H18 | 119.6° | 119.9° |
| C9 | C8 | N4 | 106.8° | 107.4° |
| C9 | C8 | N3 | 126.1° | 118.5° |
| N2 | C7 | N3 | 128.6° | 122.7° |
| N2 | C7 | H13 | 115.7° | 118.6° |
| C12 | C11 | N4 | 120.2° | 125.3° |
| C11 | C12 | C13 | 120.6° | 120.2° |
| C11 | N4 | C8 | 110.4° | 109.9° |
| C11 | N4 | H19 | 124.8° | 125.0° |
| C12 | C13 | C14 | 121.2° | 119.9° |
| C12 | C13 | H15 | 119.4° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.2° |
| C15 | C14 | H16 | 120.1° | 119.9° |
| C14 | C15 | H17 | 120.3° | 119.8° |
| N4 | C8 | N3 | 127.2° | 134.1° |
| C8 | N4 | H19 | 124.8° | 125.1° |
| C8 | N3 | C7 | 112.1° | 120.8° |
| N3 | C7 | H13 | 115.7° | 118.7° |
| C13 | C14 | H16 | 120.1° | 119.9° |
| C14 | C13 | H15 | 119.4° | 120.1° |
| H7 | C3 | H5 | 109.4° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 124.9° | 119.9° |
| C1 | C2 | C3 | H4 | 117.1° | 120.1° |
| C1 | C2 | C4 | H4 | 118.6° | 120.0° |
| C1 | C2 | C4 | C5 | 54.7° | 60.1° |
| C1 | C2 | C4 | N1 | 179.8° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C1 | C2 | C4 | H8 | 62.9° | 60.0° |
| C3 | C2 | C4 | H4 | 118.2° | 120.0° |
| C3 | C2 | C4 | C5 | 177.9° | NaN° |
| C3 | C2 | C4 | N1 | 56.6° | 60.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C4 | H8 | 60.3° | 59.9° |
| C2 | C4 | C5 | N1 | 126.3° | 119.9° |
| C2 | C4 | C5 | H8 | 117.6° | 120.1° |
| C2 | C4 | C5 | O1 | 175.1° | 55.0° |
| C2 | C4 | N1 | H8 | 116.3° | 120.0° |
| C2 | C4 | N1 | C6 | 137.0° | 155.0° |
| C4 | C2 | C3 | H7 | 55.1° | 60.1° |
| C4 | C2 | C3 | H5 | 64.9° | 59.9° |
| C4 | C2 | C3 | H6 | 175.1° | 180.0° |
| C4 | C2 | C1 | H3 | 55.6° | 60.0° |
| C4 | C2 | C1 | H2 | 175.6° | 60.1° |
| C4 | C2 | C1 | H1 | 64.4° | 180.0° |
| C2 | C4 | C5 | H10 | 54.9° | 65.0° |
| C2 | C4 | C5 | H9 | 64.8° | 175.0° |
| C2 | C4 | N1 | H12 | 15.3° | 25.0° |
| C4 | C5 | O1 | H10 | 120.2° | 120.0° |
| C4 | C5 | O1 | H9 | 120.2° | 120.0° |
| C5 | C4 | N1 | H8 | 115.5° | 120.0° |
| C5 | C4 | N1 | C6 | 94.9° | 85.0° |
| C5 | C4 | C2 | H4 | 63.9° | 60.0° |
| C4 | C5 | H10 | H9 | 119.5° | 120.0° |
| C5 | C4 | N1 | H12 | 143.4° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 48.8° | 65.0° |
| O1 | C5 | C4 | H8 | 67.4° | 175.0° |
| O1 | C5 | H10 | H9 | 119.5° | 120.0° |
| C4 | N1 | C6 | H12 | 121.7° | 180.0° |
| C4 | N1 | C6 | C9 | 158.8° | 180.0° |
| C4 | N1 | C6 | N2 | 21.2° | 0.1° |
| N1 | C4 | C2 | H4 | 61.6° | 60.0° |
| N1 | C4 | C5 | H10 | 71.4° | 175.1° |
| N1 | C4 | C5 | H9 | 169.0° | 55.0° |
| N1 | C6 | C9 | N2 | 180.0° | 179.9° |
| N1 | C6 | C9 | C10 | 0.1° | 0.1° |
| N1 | C6 | C9 | C8 | 179.7° | 179.9° |
| N1 | C6 | N2 | C7 | 179.9° | 179.9° |
| C6 | N1 | C4 | H8 | 20.6° | 35.0° |
| F1 | C17 | C16 | C12 | 179.6° | 179.9° |
| F1 | C17 | C16 | C15 | 179.9° | 179.9° |
| F1 | C17 | C12 | C11 | 0.2° | 0.2° |
| F1 | C17 | C12 | C13 | 179.8° | 179.9° |
| F1 | C17 | C16 | H18 | 0.1° | 0.0° |
| C6 | C9 | C10 | C8 | 179.9° | 180.0° |
| C6 | C9 | C10 | C11 | 179.8° | 180.0° |
| C9 | C6 | N2 | C7 | 0.1° | 0.0° |
| C6 | C9 | C8 | N4 | 179.7° | 180.0° |
| C6 | C9 | C8 | N3 | 0.5° | 0.0° |
| C6 | C9 | C10 | H14 | 0.2° | 0.1° |
| C9 | C6 | N1 | H12 | 79.4° | 0.0° |
| N2 | C6 | C9 | C10 | 179.9° | 180.0° |
| N2 | C6 | C9 | C8 | 0.3° | 0.0° |
| C6 | N2 | C7 | N3 | 0.2° | 0.0° |
| C6 | N2 | C7 | H13 | 179.9° | 180.0° |
| N2 | C6 | N1 | H12 | 100.6° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.7° | 180.0° |
| C9 | C10 | C11 | N4 | 0.1° | 0.0° |
| C10 | C9 | C8 | N4 | 0.4° | 0.0° |
| C10 | C9 | C8 | N3 | 179.6° | 180.0° |
| C10 | C11 | C12 | C17 | 27.0° | 40.3° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | N4 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 152.9° | 140.0° |
| C10 | C11 | N4 | C8 | 0.2° | 0.0° |
| C10 | C11 | N4 | H19 | 179.8° | 180.0° |
| C17 | C16 | C15 | H18 | 180.0° | 180.0° |
| C16 | C17 | C12 | C11 | 179.8° | 179.7° |
| C16 | C17 | C12 | C13 | 0.2° | 0.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | H17 | 179.5° | 180.0° |
| C12 | C17 | C16 | C15 | 0.5° | 0.0° |
| C17 | C12 | C11 | C13 | 180.0° | 179.7° |
| C17 | C12 | C11 | N4 | 152.6° | 139.7° |
| C17 | C12 | C13 | C14 | 0.0° | 0.0° |
| C17 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C17 | C16 | H18 | 179.5° | 180.0° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H16 | 179.8° | 180.0° |
| C9 | C8 | N4 | C11 | 0.3° | 0.0° |
| C9 | C8 | N4 | N3 | 179.2° | 180.0° |
| C9 | C8 | N3 | C7 | 0.5° | 0.0° |
| C8 | C9 | C10 | H14 | 179.7° | 179.9° |
| C9 | C8 | N4 | H19 | 179.6° | 180.0° |
| N2 | C7 | N3 | C8 | 0.3° | 0.0° |
| N2 | C7 | N3 | H13 | 180.0° | 180.0° |
| C12 | C11 | N4 | C8 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | C11 | C10 | H14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H15 | 0.1° | 0.3° |
| C12 | C11 | N4 | H19 | 0.5° | 0.0° |
| N4 | C11 | C12 | C13 | 27.4° | 40.0° |
| C11 | N4 | C8 | H19 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.5° | 180.0° |
| N4 | C11 | C10 | H14 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H18 | 179.6° | 180.0° |
| N4 | C8 | N3 | C7 | 179.6° | 180.0° |
| C8 | N3 | C7 | H13 | 179.7° | 180.0° |
| N3 | C8 | N4 | H19 | 0.5° | 0.1° |
| C13 | C14 | C15 | H17 | 179.8° | 180.0° |
| H7 | C3 | H5 | H6 | 120.0° | 119.9° |
| H7 | C3 | C2 | H4 | 63.0° | 59.9° |
| H5 | C3 | C2 | H4 | 177.1° | 180.0° |
| H6 | C3 | C2 | H4 | 57.1° | 60.0° |
| H16 | C14 | C13 | H15 | 0.1° | 0.0° |
| H16 | C14 | C15 | H17 | 0.2° | 0.0° |
| H3 | C1 | H2 | H1 | 120.0° | 120.1° |
| H3 | C1 | C2 | H4 | 62.9° | 180.0° |
| H2 | C1 | C2 | H4 | 57.1° | 59.9° |
| H1 | C1 | C2 | H4 | 177.0° | 60.0° |
| H17 | C15 | C16 | H18 | 0.4° | 0.0° |
| H4 | C2 | C4 | H8 | 178.5° | 180.0° |
| H8 | C4 | C5 | H10 | 172.5° | 55.1° |
| H8 | C4 | C5 | H9 | 52.8° | 65.0° |
| H8 | C4 | N1 | H12 | 101.1° | 145.0° |
| H10 | C5 | O1 | H11 | 59.8° | 60.0° |
| H9 | C5 | O1 | H11 | 59.8° | 60.0° |
