A1CXR
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 | 1.46Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.41Å | |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| S1 | C15 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.44Å | |
| C11 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | 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 | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | 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 | 109.1° | 109.5° |
| C1 | C2 | C4 | 112.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.9° | 109.5° |
| C3 | C2 | C4 | 111.8° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C2 | C4 | C5 | 113.7° | 109.5° |
| C2 | C4 | N1 | 112.6° | 109.5° |
| C4 | C2 | H4 | 107.7° | 109.5° |
| C2 | C4 | H8 | 106.4° | 109.4° |
| C4 | C5 | O1 | 111.3° | 109.5° |
| C5 | C4 | N1 | 110.0° | 109.5° |
| C5 | C4 | H8 | 106.5° | 109.5° |
| C4 | C5 | H9 | 109.0° | 109.5° |
| C4 | C5 | H10 | 109.0° | 109.4° |
| O1 | C5 | H9 | 109.0° | 109.5° |
| O1 | C5 | H10 | 109.0° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 121.7° | 120.0° |
| N1 | C4 | H8 | 107.4° | 109.4° |
| C4 | N1 | H12 | 106.4° | 120.0° |
| N1 | C6 | N2 | 118.9° | 120.9° |
| N1 | C6 | C9 | 122.8° | 120.8° |
| C6 | N1 | H12 | 106.3° | 120.0° |
| N2 | C6 | C9 | 118.3° | 118.3° |
| C6 | N2 | C7 | 120.0° | 121.1° |
| C6 | C9 | C10 | 138.4° | 134.9° |
| C6 | C9 | C8 | 114.5° | 118.6° |
| C9 | C10 | C11 | 106.6° | 106.8° |
| C10 | C9 | C8 | 107.1° | 106.5° |
| C9 | C10 | H14 | 126.7° | 126.6° |
| C10 | C11 | C12 | 130.6° | 125.3° |
| C10 | C11 | N4 | 108.8° | 109.4° |
| C11 | C10 | H14 | 126.7° | 126.6° |
| C15 | S1 | C12 | 91.6° | 91.0° |
| S1 | C15 | C14 | 111.2° | 109.8° |
| S1 | C15 | H17 | 124.4° | 125.1° |
| S1 | C12 | C11 | 120.8° | 125.3° |
| S1 | C12 | C13 | 111.2° | 109.5° |
| N2 | C7 | N3 | 128.4° | 122.8° |
| N2 | C7 | H13 | 115.8° | 118.6° |
| C9 | C8 | N4 | 106.9° | 107.5° |
| C9 | C8 | N3 | 127.1° | 118.5° |
| C12 | C11 | N4 | 120.6° | 125.3° |
| C11 | C12 | C13 | 127.9° | 125.2° |
| C11 | N4 | C8 | 110.6° | 109.9° |
| C11 | N4 | H18 | 124.7° | 125.1° |
| C15 | C14 | C13 | 112.9° | 115.1° |
| C15 | C14 | H16 | 123.5° | 122.4° |
| C14 | C15 | H17 | 124.4° | 125.1° |
| C12 | C13 | C14 | 113.0° | 114.6° |
| C12 | C13 | H15 | 123.5° | 122.7° |
| C7 | N3 | C8 | 111.7° | 120.7° |
| N3 | C7 | H13 | 115.8° | 118.6° |
| N4 | C8 | N3 | 126.0° | 134.0° |
| C8 | N4 | H18 | 124.7° | 125.0° |
| C13 | C14 | H16 | 123.5° | 122.5° |
| C14 | C13 | H15 | 123.5° | 122.6° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H9 | C5 | H10 | 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° | 120.0° |
| C1 | C2 | C3 | H4 | 116.9° | 120.0° |
| C1 | C2 | C4 | H4 | 118.7° | 120.0° |
| C1 | C2 | C4 | C5 | 51.8° | 59.9° |
| C1 | C2 | C4 | N1 | 177.7° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 65.0° | 60.1° |
| C3 | C2 | C4 | H4 | 118.2° | 120.0° |
| C3 | C2 | C4 | C5 | 175.0° | 180.0° |
| C3 | C2 | C4 | N1 | 59.2° | 60.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C4 | H8 | 58.1° | 60.0° |
| C2 | C4 | C5 | N1 | 127.2° | 120.0° |
| C2 | C4 | C5 | H8 | 116.8° | 120.0° |
| C2 | C4 | C5 | O1 | 172.7° | 55.1° |
| C2 | C4 | N1 | H8 | 116.7° | 119.9° |
| C2 | C4 | N1 | C6 | 139.3° | 85.0° |
| C4 | C2 | C3 | H6 | 55.0° | 180.0° |
| C4 | C2 | C3 | H7 | 65.0° | 60.0° |
| C4 | C2 | C3 | H5 | 175.1° | 60.0° |
| C4 | C2 | C1 | H2 | 55.4° | 60.1° |
| C4 | C2 | C1 | H3 | 175.4° | 60.0° |
| C4 | C2 | C1 | H1 | 64.6° | 180.0° |
| C2 | C4 | C5 | H9 | 52.4° | 65.0° |
| C2 | C4 | C5 | H10 | 67.0° | 175.0° |
| C2 | C4 | N1 | H12 | 17.6° | 95.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C4 | C5 | O1 | H10 | 120.3° | 119.9° |
| C5 | C4 | N1 | H8 | 115.5° | 120.0° |
| C5 | C4 | N1 | C6 | 92.9° | 155.0° |
| C5 | C4 | C2 | H4 | 66.8° | 60.0° |
| C4 | C5 | H9 | H10 | 119.2° | 120.0° |
| C5 | C4 | N1 | H12 | 145.4° | 25.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 45.5° | 65.0° |
| O1 | C5 | C4 | H8 | 70.5° | 175.0° |
| O1 | C5 | H9 | H10 | 119.1° | 120.0° |
| C4 | N1 | C6 | H12 | 121.7° | 180.0° |
| C4 | N1 | C6 | N2 | 26.0° | 0.0° |
| C4 | N1 | C6 | C9 | 154.2° | 180.0° |
| N1 | C4 | C2 | H4 | 59.0° | 60.0° |
| N1 | C4 | C5 | H9 | 74.8° | 175.0° |
| N1 | C4 | C5 | H10 | 165.8° | 55.0° |
| N1 | C6 | N2 | C9 | 179.7° | 179.9° |
| N1 | C6 | C9 | C10 | 1.2° | 0.1° |
| N1 | C6 | N2 | C7 | 179.9° | 180.0° |
| N1 | C6 | C9 | C8 | 180.0° | 180.0° |
| C6 | N1 | C4 | H8 | 22.6° | 35.0° |
| N2 | C6 | C9 | C10 | 179.1° | 180.0° |
| N2 | C6 | C9 | C8 | 0.2° | 0.1° |
| C6 | N2 | C7 | N3 | 0.1° | 0.1° |
| C6 | N2 | C7 | H13 | 179.9° | 180.0° |
| N2 | C6 | N1 | H12 | 95.7° | 180.0° |
| C6 | C9 | C10 | C8 | 178.9° | 179.9° |
| C6 | C9 | C10 | C11 | 179.6° | 179.9° |
| C9 | C6 | N2 | C7 | 0.4° | 0.1° |
| C6 | C9 | C8 | N4 | 179.7° | 179.9° |
| C6 | C9 | C8 | N3 | 0.1° | 0.0° |
| C6 | C9 | C10 | H14 | 0.4° | 0.1° |
| C9 | C6 | N1 | H12 | 84.1° | 0.0° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.8° | 179.9° |
| C9 | C10 | C11 | N4 | 0.6° | 0.0° |
| C10 | C9 | C8 | N4 | 0.5° | 0.0° |
| C10 | C9 | C8 | N3 | 179.0° | 180.0° |
| C10 | C11 | C12 | S1 | 5.1° | 0.2° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | N4 | 179.1° | 179.9° |
| C10 | C11 | C12 | C13 | 174.0° | 180.0° |
| C10 | C11 | N4 | C8 | 0.3° | 0.0° |
| C10 | C11 | N4 | H18 | 179.7° | 179.9° |
| C15 | S1 | C12 | C11 | 178.9° | 179.8° |
| S1 | C15 | C14 | H17 | 180.0° | 179.5° |
| C15 | S1 | C12 | C13 | 0.3° | 0.0° |
| S1 | C15 | C14 | C13 | 0.3° | 0.5° |
| S1 | C15 | C14 | H16 | 179.7° | 180.0° |
| S1 | C12 | C11 | C13 | 179.1° | 179.8° |
| S1 | C12 | C11 | N4 | 175.8° | 179.7° |
| C12 | S1 | C15 | C14 | 0.3° | 0.3° |
| S1 | C12 | C13 | C14 | 0.2° | 0.3° |
| S1 | C12 | C13 | H15 | 179.8° | 179.8° |
| C12 | S1 | C15 | H17 | 179.7° | 179.8° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| N2 | C7 | N3 | C8 | 0.2° | 0.0° |
| C9 | C8 | N4 | C11 | 0.1° | 0.0° |
| C9 | C8 | N3 | C7 | 0.4° | 0.0° |
| C9 | C8 | N4 | N3 | 179.5° | 180.0° |
| C8 | C9 | C10 | H14 | 179.3° | 180.0° |
| C9 | C8 | N4 | H18 | 179.9° | 179.9° |
| C12 | C11 | N4 | C8 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 179.0° | 179.9° |
| C12 | C11 | C10 | H14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H15 | 1.1° | 0.0° |
| C12 | C11 | N4 | H18 | 0.4° | 0.0° |
| N4 | C11 | C12 | C13 | 5.1° | 0.1° |
| C11 | N4 | C8 | H18 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.4° | 180.0° |
| N4 | C11 | C10 | H14 | 179.4° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.5° |
| C15 | C14 | C13 | H16 | 180.0° | 179.5° |
| C15 | C14 | C13 | H15 | 180.0° | 179.6° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| C7 | N3 | C8 | N4 | 179.8° | 179.9° |
| C8 | N3 | C7 | H13 | 179.8° | 180.0° |
| N3 | C8 | N4 | H18 | 0.6° | 0.1° |
| C13 | C14 | C15 | H17 | 179.7° | 180.0° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 63.1° | 60.0° |
| H7 | C3 | C2 | H4 | 176.9° | 60.0° |
| H5 | C3 | C2 | H4 | 56.9° | 180.0° |
| H16 | C14 | C13 | H15 | 0.1° | 0.1° |
| H16 | C14 | C15 | H17 | 0.3° | 0.5° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 63.1° | 180.0° |
| H3 | C1 | C2 | H4 | 56.9° | 60.0° |
| H1 | C1 | C2 | H4 | 176.8° | 60.0° |
| H4 | C2 | C4 | H8 | 176.3° | 180.0° |
| H8 | C4 | C5 | H9 | 169.2° | 55.0° |
| H8 | C4 | C5 | H10 | 49.7° | 65.0° |
| H8 | C4 | N1 | H12 | 99.1° | 145.0° |
| H9 | C5 | O1 | H11 | 59.7° | 60.0° |
| H10 | C5 | O1 | H11 | 59.7° | 60.0° |
