A1CXV
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 | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.39Å | |
| S1 | N4 | sing | 1.70Å | 1.67Å | Aromatic |
| S1 | C12 | sing | 1.77Å | 1.72Å | Aromatic |
| C6 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.43Å | |
| C11 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | 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 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | 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 | |
| N5 | H17 | 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 | 109.5° | 109.5° |
| C1 | C2 | C4 | 110.1° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | C4 | 111.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.4° |
| C2 | C4 | C5 | 112.8° | 109.4° |
| C2 | C4 | N1 | 111.0° | 109.5° |
| C4 | C2 | H4 | 108.5° | 109.5° |
| C2 | C4 | H8 | 107.2° | 109.5° |
| C4 | C5 | O1 | 112.0° | 109.5° |
| C5 | C4 | N1 | 110.2° | 109.5° |
| C5 | C4 | H8 | 107.2° | 109.5° |
| C4 | C5 | H10 | 108.8° | 109.4° |
| C4 | C5 | H9 | 108.9° | 109.4° |
| O1 | C5 | H10 | 108.9° | 109.5° |
| O1 | C5 | H9 | 108.8° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 122.5° | 120.0° |
| N1 | C4 | H8 | 108.2° | 109.5° |
| C4 | N1 | H12 | 106.1° | 120.0° |
| N1 | C6 | C9 | 121.2° | 120.8° |
| N1 | C6 | N2 | 119.2° | 120.9° |
| C6 | N1 | H12 | 106.2° | 120.0° |
| N4 | S1 | C12 | 93.5° | 95.2° |
| S1 | N4 | C14 | 110.4° | 107.7° |
| S1 | C12 | C11 | 121.8° | 127.8° |
| S1 | C12 | C13 | 109.5° | 104.4° |
| C9 | C6 | N2 | 119.5° | 118.3° |
| C6 | C9 | C10 | 137.9° | 134.9° |
| C6 | C9 | C8 | 115.0° | 118.7° |
| C6 | N2 | C7 | 118.5° | 121.0° |
| C9 | C10 | C11 | 105.7° | 106.8° |
| C10 | C9 | C8 | 107.1° | 106.5° |
| C9 | C10 | H14 | 127.2° | 126.6° |
| C10 | C11 | C12 | 127.7° | 125.3° |
| C10 | C11 | N5 | 110.5° | 109.4° |
| C11 | C10 | H14 | 127.1° | 126.6° |
| C9 | C8 | N5 | 108.3° | 107.5° |
| C9 | C8 | N3 | 125.8° | 118.5° |
| N4 | C14 | C13 | 116.1° | 118.5° |
| N4 | C14 | H16 | 121.9° | 120.8° |
| N2 | C7 | N3 | 128.5° | 122.8° |
| N2 | C7 | H13 | 115.7° | 118.6° |
| C12 | C11 | N5 | 121.6° | 125.3° |
| C11 | C12 | C13 | 128.6° | 127.8° |
| C11 | N5 | C8 | 108.4° | 109.9° |
| C11 | N5 | H17 | 125.8° | 125.1° |
| C12 | C13 | C14 | 110.4° | 114.3° |
| C12 | C13 | H15 | 124.8° | 122.8° |
| N5 | C8 | N3 | 125.9° | 134.0° |
| C8 | N5 | H17 | 125.8° | 125.0° |
| C8 | N3 | C7 | 112.6° | 120.7° |
| C13 | C14 | H16 | 121.9° | 120.7° |
| C14 | C13 | H15 | 124.8° | 122.9° |
| N3 | C7 | H13 | 115.8° | 118.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.2° | 120.0° |
| C1 | C2 | C3 | H4 | 118.3° | 120.0° |
| C1 | C2 | C4 | H4 | 118.7° | 120.1° |
| C1 | C2 | C4 | C5 | 65.0° | 62.7° |
| C1 | C2 | C4 | N1 | 170.8° | 177.3° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H8 | 52.8° | 57.3° |
| C3 | C2 | C4 | H4 | 119.6° | 120.0° |
| C3 | C2 | C4 | C5 | 173.2° | 177.3° |
| C3 | C2 | C4 | N1 | 49.0° | 57.4° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 66.0° |
| C3 | C2 | C1 | H1 | 60.0° | 174.1° |
| C3 | C2 | C1 | H3 | 60.0° | 54.0° |
| C3 | C2 | C4 | H8 | 69.0° | 62.7° |
| C2 | C4 | C5 | N1 | 124.6° | 120.0° |
| C2 | C4 | C5 | H8 | 117.8° | 120.0° |
| C2 | C4 | C5 | O1 | 172.3° | 54.9° |
| C2 | C4 | N1 | H8 | 117.4° | 120.0° |
| C2 | C4 | N1 | C6 | 132.7° | 155.0° |
| C4 | C2 | C3 | H7 | 57.8° | 180.0° |
| C4 | C2 | C3 | H6 | 62.2° | 60.0° |
| C4 | C2 | C3 | H5 | 177.9° | 60.0° |
| C4 | C2 | C1 | H2 | 57.0° | 54.0° |
| C4 | C2 | C1 | H1 | 177.0° | 66.0° |
| C4 | C2 | C1 | H3 | 63.0° | 174.0° |
| C2 | C4 | C5 | H10 | 51.9° | 65.1° |
| C2 | C4 | C5 | H9 | 67.3° | 175.0° |
| C2 | C4 | N1 | H12 | 10.9° | 25.0° |
| C4 | C5 | O1 | H10 | 120.4° | 120.0° |
| C4 | C5 | O1 | H9 | 120.4° | 120.0° |
| C5 | C4 | N1 | H8 | 116.9° | 120.0° |
| C5 | C4 | N1 | C6 | 101.5° | 85.0° |
| C5 | C4 | C2 | H4 | 53.7° | 57.4° |
| C4 | C5 | H10 | H9 | 118.9° | 119.9° |
| C5 | C4 | N1 | H12 | 136.6° | 95.0° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 47.7° | 65.0° |
| O1 | C5 | C4 | H8 | 69.9° | 174.9° |
| O1 | C5 | H10 | H9 | 118.8° | 120.1° |
| C4 | N1 | C6 | H12 | 121.8° | 180.0° |
| C4 | N1 | C6 | C9 | 162.7° | 180.0° |
| C4 | N1 | C6 | N2 | 17.4° | 0.0° |
| N1 | C4 | C2 | H4 | 70.6° | 62.6° |
| N1 | C4 | C5 | H10 | 72.7° | 174.9° |
| N1 | C4 | C5 | H9 | 168.1° | 55.0° |
| N1 | C6 | C9 | N2 | 179.9° | 180.0° |
| N1 | C6 | C9 | C10 | 0.8° | 0.0° |
| N1 | C6 | C9 | C8 | 178.7° | 179.9° |
| N1 | C6 | N2 | C7 | 179.4° | 179.9° |
| C6 | N1 | C4 | H8 | 15.4° | 35.0° |
| N4 | S1 | C12 | C11 | 175.7° | 179.8° |
| N4 | S1 | C12 | C13 | 0.3° | 0.0° |
| S1 | N4 | C14 | C13 | 0.4° | 0.5° |
| S1 | N4 | C14 | H16 | 179.7° | 180.0° |
| S1 | C12 | C11 | C10 | 28.6° | 0.3° |
| C12 | S1 | N4 | C14 | 0.0° | 0.2° |
| S1 | C12 | C11 | C13 | 174.4° | 179.7° |
| S1 | C12 | C11 | N5 | 156.8° | 179.7° |
| S1 | C12 | C13 | C14 | 0.6° | 0.3° |
| S1 | C12 | C13 | H15 | 179.5° | 179.8° |
| C6 | C9 | C10 | C8 | 178.0° | 180.0° |
| C6 | C9 | C10 | C11 | 178.2° | 180.0° |
| C9 | C6 | N2 | C7 | 0.7° | 0.0° |
| C6 | C9 | C8 | N5 | 178.2° | 180.0° |
| C6 | C9 | C8 | N3 | 1.1° | 0.1° |
| C6 | C9 | C10 | H14 | 1.8° | 0.0° |
| C9 | C6 | N1 | H12 | 75.5° | 0.0° |
| N2 | C6 | C9 | C10 | 179.3° | 180.0° |
| N2 | C6 | C9 | C8 | 1.4° | 0.0° |
| C6 | N2 | C7 | N3 | 0.6° | 0.1° |
| C6 | N2 | C7 | H13 | 179.4° | 180.0° |
| N2 | C6 | N1 | H12 | 104.4° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 175.8° | 180.0° |
| C9 | C10 | C11 | N5 | 0.7° | 0.0° |
| C10 | C9 | C8 | N5 | 0.3° | 0.1° |
| C10 | C9 | C8 | N3 | 179.6° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C10 | C11 | C12 | N5 | 174.6° | 179.9° |
| C10 | C11 | C12 | C13 | 145.9° | 180.0° |
| C10 | C11 | N5 | C8 | 0.9° | 0.0° |
| C10 | C11 | N5 | H17 | 179.1° | 180.0° |
| C9 | C8 | N5 | C11 | 0.8° | 0.0° |
| C9 | C8 | N5 | N3 | 179.3° | 179.9° |
| C9 | C8 | N3 | C7 | 0.0° | 0.2° |
| C8 | C9 | C10 | H14 | 179.8° | 180.0° |
| C9 | C8 | N5 | H17 | 179.2° | 180.0° |
| N4 | C14 | C13 | C12 | 0.6° | 0.5° |
| N4 | C14 | C13 | H16 | 180.0° | 179.5° |
| N4 | C14 | C13 | H15 | 179.4° | 179.5° |
| N2 | C7 | N3 | C8 | 1.0° | 0.2° |
| N2 | C7 | N3 | H13 | 180.0° | 179.9° |
| C12 | C11 | N5 | C8 | 176.4° | 179.9° |
| C11 | C12 | C13 | C14 | 175.6° | 180.0° |
| C12 | C11 | C10 | H14 | 4.2° | 0.1° |
| C11 | C12 | C13 | H15 | 4.5° | 0.1° |
| C12 | C11 | N5 | H17 | 3.6° | 0.0° |
| N5 | C11 | C12 | C13 | 28.7° | 0.0° |
| C11 | N5 | C8 | H17 | 180.0° | 180.0° |
| C11 | N5 | C8 | N3 | 180.0° | 179.9° |
| N5 | C11 | C10 | H14 | 179.3° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | H16 | 179.4° | 180.0° |
| N5 | C8 | N3 | C7 | 179.2° | 180.0° |
| C8 | N3 | C7 | H13 | 179.1° | 179.9° |
| N3 | C8 | N5 | H17 | 0.1° | 0.1° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
| H7 | C3 | C2 | H4 | 61.7° | 60.0° |
| H6 | C3 | C2 | H4 | 178.3° | 60.0° |
| H5 | C3 | C2 | H4 | 58.4° | 180.0° |
| H16 | C14 | C13 | H15 | 0.6° | 0.1° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.6° | 174.1° |
| H1 | C1 | C2 | H4 | 58.4° | 54.1° |
| H3 | C1 | C2 | H4 | 178.4° | 65.9° |
| H4 | C2 | C4 | H8 | 171.4° | 177.4° |
| H8 | C4 | C5 | H10 | 169.7° | 54.9° |
| H8 | C4 | C5 | H9 | 50.5° | 65.0° |
| H8 | C4 | N1 | H12 | 106.4° | 145.0° |
| H10 | C5 | O1 | H11 | 59.6° | 60.0° |
| H9 | C5 | O1 | H11 | 59.6° | 60.0° |
