A1CQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| O3 | C10 | doub | 1.22Å | 1.24Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.43Å | 1.45Å | |
| C12 | O2 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | trip | 1.17Å | 1.20Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.43Å | 1.44Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C | sing | 1.35Å | 1.35Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.48Å | 1.49Å | |
| C1 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| N | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| O1 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 114.9° | 109.5° |
| C14 | C13 | H1 | 108.1° | 109.5° |
| C14 | C13 | H2 | 108.1° | 109.4° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C12 | C11 | 112.2° | 109.5° |
| C13 | C12 | O2 | 109.0° | 109.4° |
| C12 | C13 | H1 | 108.1° | 109.5° |
| C12 | C13 | H2 | 108.1° | 109.4° |
| C13 | C12 | H5 | 108.4° | 109.5° |
| O3 | C10 | N2 | 121.4° | 120.0° |
| O3 | C10 | C9 | 119.1° | 120.0° |
| C12 | C11 | N2 | 112.5° | 109.4° |
| C11 | C12 | O2 | 109.4° | 109.5° |
| C12 | C11 | H3 | 108.7° | 109.4° |
| C12 | C11 | H4 | 108.7° | 109.5° |
| C11 | C12 | H5 | 108.4° | 109.5° |
| C11 | N2 | C10 | 121.3° | 120.0° |
| N2 | C11 | H3 | 108.7° | 109.5° |
| N2 | C11 | H4 | 108.7° | 109.5° |
| C11 | N2 | H18 | 119.4° | 120.0° |
| N2 | C10 | C9 | 119.5° | 120.0° |
| C10 | N2 | H18 | 119.3° | 120.1° |
| C10 | C9 | C8 | 164.8° | 180.0° |
| O2 | C12 | H5 | 109.5° | 109.5° |
| C12 | O2 | H19 | 109.5° | 114.0° |
| C9 | C8 | C7 | 172.9° | 180.0° |
| C16 | C15 | C7 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.5° | 120.3° |
| C16 | C15 | H9 | 119.9° | 120.0° |
| C15 | C16 | H10 | 119.8° | 119.9° |
| C15 | C7 | C8 | 119.4° | 120.1° |
| C15 | C7 | C6 | 119.7° | 119.7° |
| C7 | C15 | H9 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.2° |
| C16 | C17 | C5 | 120.0° | 120.2° |
| C17 | C16 | H10 | 119.8° | 119.8° |
| C16 | C17 | H11 | 120.0° | 119.9° |
| C7 | C6 | C5 | 119.8° | 119.8° |
| C7 | C6 | H16 | 120.1° | 120.1° |
| C17 | C5 | C6 | 119.9° | 120.0° |
| C17 | C5 | N1 | 115.1° | 120.0° |
| C5 | C17 | H11 | 120.0° | 119.9° |
| C6 | C5 | N1 | 125.0° | 120.0° |
| C5 | C6 | H16 | 120.1° | 120.1° |
| C5 | N1 | C | 129.3° | 120.0° |
| C5 | N1 | H17 | 115.4° | 120.0° |
| N1 | C | O | 124.4° | 120.0° |
| N1 | C | C1 | 113.9° | 120.0° |
| C | N1 | H17 | 115.3° | 120.0° |
| O | C | C1 | 121.7° | 120.0° |
| C | C1 | N | 121.1° | 127.0° |
| C | C1 | C4 | 127.1° | 126.9° |
| N | C1 | C4 | 111.9° | 106.1° |
| C1 | N | O1 | 104.6° | 111.4° |
| C1 | C4 | C2 | 105.0° | 103.9° |
| C1 | C4 | H15 | 127.5° | 128.1° |
| N | O1 | C2 | 108.8° | 111.9° |
| C4 | C2 | O1 | 109.7° | 106.6° |
| C4 | C2 | C3 | 134.1° | 126.7° |
| C2 | C4 | H15 | 127.5° | 128.0° |
| O1 | C2 | C3 | 116.2° | 126.7° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.4° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.4° | 109.4° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H1 | 120.8° | 120.0° |
| C14 | C13 | C12 | H2 | 120.8° | 120.0° |
| C14 | C13 | C12 | C11 | 61.5° | 175.0° |
| C14 | C13 | C12 | O2 | 59.8° | 65.0° |
| C14 | C13 | H1 | H2 | 117.5° | 120.0° |
| C14 | C13 | C12 | H5 | 178.9° | 55.0° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H8 | 120.0° | 120.0° |
| C13 | C14 | H7 | H8 | 120.0° | 120.0° |
| C13 | C12 | C11 | O2 | 121.1° | 119.9° |
| C13 | C12 | C11 | H5 | 119.6° | 120.0° |
| C13 | C12 | C11 | N2 | 172.3° | 175.0° |
| C13 | C12 | O2 | H5 | 118.4° | 120.0° |
| C12 | C13 | H1 | H2 | 117.5° | 120.0° |
| C13 | C12 | C11 | H3 | 51.9° | 55.1° |
| C13 | C12 | C11 | H4 | 67.2° | 65.0° |
| C12 | C13 | C14 | H6 | 180.0° | 60.0° |
| C12 | C13 | C14 | H7 | 60.0° | 60.0° |
| C12 | C13 | C14 | H8 | 60.0° | 180.0° |
| C13 | C12 | O2 | H19 | 180.0° | 60.0° |
| O3 | C10 | N2 | C11 | 0.5° | 0.3° |
| O3 | C10 | N2 | C9 | 179.6° | 179.7° |
| O3 | C10 | C9 | C8 | 8.2° | 39.1° |
| O3 | C10 | N2 | H18 | 179.5° | 179.7° |
| C12 | C11 | N2 | H3 | 120.4° | 119.9° |
| C12 | C11 | N2 | H4 | 120.5° | 120.0° |
| C12 | C11 | N2 | C10 | 151.6° | 180.0° |
| C11 | C12 | O2 | H5 | 118.6° | 120.1° |
| C11 | C12 | C13 | H1 | 177.8° | 64.9° |
| C11 | C12 | C13 | H2 | 59.3° | 55.0° |
| C12 | C11 | H3 | H4 | 118.6° | 120.0° |
| C12 | C11 | N2 | H18 | 28.4° | 0.1° |
| C11 | C12 | O2 | H19 | 57.0° | 60.0° |
| C11 | N2 | C10 | H18 | 180.0° | 179.9° |
| C11 | N2 | C10 | C9 | 179.1° | 180.0° |
| N2 | C11 | C12 | O2 | 66.6° | 65.1° |
| N2 | C11 | H3 | H4 | 118.6° | 120.0° |
| N2 | C11 | C12 | H5 | 52.7° | 55.0° |
| N2 | C10 | C9 | C8 | 171.4° | 141.2° |
| C10 | N2 | C11 | H3 | 87.9° | 60.1° |
| C10 | N2 | C11 | H4 | 31.1° | 60.0° |
| C10 | C9 | C8 | C7 | 5.4° | 137.2° |
| C9 | C10 | N2 | H18 | 0.9° | 0.0° |
| O2 | C12 | C13 | H1 | 60.9° | 55.0° |
| O2 | C12 | C13 | H2 | 179.4° | 175.0° |
| O2 | C12 | C11 | H3 | 173.0° | 175.0° |
| O2 | C12 | C11 | H4 | 53.9° | 55.0° |
| C9 | C8 | C7 | C15 | 11.0° | 98.5° |
| C9 | C8 | C7 | C6 | 166.1° | 81.6° |
| C16 | C15 | C7 | H9 | 180.0° | 179.6° |
| C16 | C15 | C7 | C8 | 176.5° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C16 | C15 | C7 | C6 | 0.6° | 0.1° |
| C15 | C16 | C17 | C5 | 0.0° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C7 | C8 | C6 | 177.1° | 179.9° |
| C7 | C15 | C16 | C17 | 0.7° | 0.1° |
| C15 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C15 | C16 | H10 | 179.3° | 180.0° |
| C15 | C7 | C6 | H16 | 179.8° | 179.9° |
| C8 | C7 | C6 | C5 | 177.2° | 179.9° |
| C8 | C7 | C15 | H9 | 3.5° | 0.4° |
| C8 | C7 | C6 | H16 | 2.7° | 0.0° |
| C16 | C17 | C5 | H11 | 180.0° | 180.0° |
| C16 | C17 | C5 | C6 | 0.7° | 0.0° |
| C16 | C17 | C5 | N1 | 179.5° | 180.0° |
| C17 | C16 | C15 | H9 | 179.3° | 179.7° |
| C7 | C6 | C5 | C17 | 0.8° | 0.0° |
| C7 | C6 | C5 | H16 | 180.0° | 179.9° |
| C7 | C6 | C5 | N1 | 179.5° | 179.9° |
| C6 | C7 | C15 | H9 | 179.4° | 179.7° |
| C17 | C5 | C6 | N1 | 179.7° | 180.0° |
| C17 | C5 | N1 | C | 172.5° | 146.5° |
| C5 | C17 | C16 | H10 | 180.0° | 180.0° |
| C17 | C5 | C6 | H16 | 179.2° | 180.0° |
| C17 | C5 | N1 | H17 | 7.5° | 33.3° |
| C6 | C5 | N1 | C | 7.2° | 33.5° |
| C6 | C5 | C17 | H11 | 179.3° | 180.0° |
| C6 | C5 | N1 | H17 | 172.8° | 146.7° |
| C5 | N1 | C | H17 | 180.0° | 179.9° |
| C5 | N1 | C | O | 7.3° | 5.2° |
| C5 | N1 | C | C1 | 170.0° | 174.7° |
| N1 | C5 | C17 | H11 | 0.5° | 0.0° |
| N1 | C5 | C6 | H16 | 0.5° | 0.0° |
| N1 | C | O | C1 | 177.1° | 179.9° |
| N1 | C | C1 | N | 140.6° | 0.1° |
| N1 | C | C1 | C4 | 39.1° | 180.0° |
| O | C | C1 | N | 42.1° | 180.0° |
| O | C | C1 | C4 | 138.2° | 0.1° |
| O | C | N1 | H17 | 172.7° | 174.7° |
| C | C1 | N | C4 | 179.7° | 179.9° |
| C | C1 | N | O1 | 179.3° | 179.9° |
| C | C1 | C4 | C2 | 179.3° | 180.0° |
| C | C1 | C4 | H15 | 0.7° | 0.0° |
| C1 | C | N1 | H17 | 10.0° | 5.4° |
| N | C1 | C4 | C2 | 0.3° | 0.0° |
| C1 | N | O1 | C2 | 0.3° | 0.0° |
| N | C1 | C4 | H15 | 179.6° | 180.0° |
| C4 | C1 | N | O1 | 0.4° | 0.0° |
| C1 | C4 | C2 | H15 | 180.0° | 180.0° |
| C1 | C4 | C2 | O1 | 0.2° | 0.0° |
| C1 | C4 | C2 | C3 | 178.9° | 180.0° |
| N | O1 | C2 | C4 | 0.1° | 0.1° |
| N | O1 | C2 | C3 | 179.3° | 180.0° |
| C4 | C2 | O1 | C3 | 179.3° | 179.9° |
| C4 | C2 | C3 | H12 | 179.0° | 90.0° |
| C4 | C2 | C3 | H13 | 59.1° | 150.0° |
| C4 | C2 | C3 | H14 | 60.9° | 30.0° |
| O1 | C2 | C3 | H12 | 0.0° | 90.1° |
| O1 | C2 | C3 | H13 | 120.0° | 30.0° |
| O1 | C2 | C3 | H14 | 120.0° | 150.0° |
| O1 | C2 | C4 | H15 | 179.8° | 179.9° |
| C2 | C3 | H12 | H13 | 120.0° | 120.1° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C3 | C2 | C4 | H15 | 1.1° | 0.0° |
| H1 | C13 | C12 | H5 | 58.2° | 175.0° |
| H1 | C13 | C14 | H6 | 59.2° | NaN° |
| H1 | C13 | C14 | H7 | 60.8° | 60.0° |
| H1 | C13 | C14 | H8 | 179.2° | 60.0° |
| H2 | C13 | C12 | H5 | 60.3° | 65.0° |
| H2 | C13 | C14 | H6 | 59.3° | 60.0° |
| H2 | C13 | C14 | H7 | 179.2° | 180.0° |
| H2 | C13 | C14 | H8 | 60.8° | 60.0° |
| H3 | C11 | C12 | H5 | 67.7° | 65.0° |
| H3 | C11 | N2 | H18 | 92.1° | 120.0° |
| H4 | C11 | C12 | H5 | 173.2° | 175.0° |
| H4 | C11 | N2 | H18 | 148.9° | 120.0° |
| H5 | C12 | O2 | H19 | 61.6° | 180.0° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C16 | H10 | 0.7° | 0.3° |
| H10 | C16 | C17 | H11 | 0.0° | 0.0° |
| H12 | C3 | H13 | H14 | 120.0° | 119.9° |
