A1CJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C10 | doub | 1.22Å | 1.24Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.43Å | 1.45Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| C16 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | trip | 1.17Å | 1.20Å | |
| C11 | N2 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| O2 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N1 | C | sing | 1.35Å | 1.36Å | |
| C13 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.48Å | 1.49Å | |
| C1 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C2 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| N | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C10 | C9 | 120.6° | 120.1° |
| O4 | C10 | N2 | 123.1° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.3° |
| C15 | C14 | C7 | 120.0° | 119.9° |
| C15 | C14 | H11 | 120.0° | 120.0° |
| C14 | C15 | H12 | 119.8° | 119.9° |
| C15 | C16 | C5 | 120.0° | 120.3° |
| C16 | C15 | H12 | 119.8° | 119.9° |
| C15 | C16 | H13 | 120.0° | 119.9° |
| C14 | C7 | C8 | 119.7° | 120.1° |
| C14 | C7 | C6 | 119.7° | 119.8° |
| C7 | C14 | H11 | 120.0° | 120.1° |
| C9 | C10 | N2 | 116.3° | 120.0° |
| C10 | C9 | C8 | 168.8° | 180.0° |
| C10 | N2 | C11 | 122.3° | 120.0° |
| C10 | N2 | H16 | 118.9° | 120.0° |
| C16 | C5 | C6 | 119.9° | 120.0° |
| C16 | C5 | N1 | 115.5° | 120.0° |
| C5 | C16 | H13 | 120.0° | 119.8° |
| C8 | C7 | C6 | 120.5° | 120.2° |
| C7 | C8 | C9 | 174.5° | 180.0° |
| C7 | C6 | C5 | 119.9° | 119.8° |
| C7 | C6 | H5 | 120.0° | 120.2° |
| N2 | C11 | C12 | 112.3° | 109.5° |
| N2 | C11 | H6 | 108.8° | 109.5° |
| N2 | C11 | H7 | 108.7° | 109.5° |
| C11 | N2 | H16 | 118.8° | 120.0° |
| C11 | C12 | O2 | 108.7° | 109.5° |
| C11 | C12 | C13 | 114.1° | 109.5° |
| C12 | C11 | H6 | 108.8° | 109.5° |
| C12 | C11 | H7 | 108.8° | 109.4° |
| C11 | C12 | H8 | 107.5° | 109.4° |
| C6 | C5 | N1 | 124.6° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.1° |
| C5 | N1 | C | 130.3° | 120.0° |
| C5 | N1 | H14 | 114.8° | 120.0° |
| O2 | C12 | C13 | 110.1° | 109.5° |
| O2 | C12 | H8 | 108.7° | 109.5° |
| C12 | O2 | H15 | 109.5° | 114.0° |
| C12 | C13 | O3 | 111.7° | 109.4° |
| C13 | C12 | H8 | 107.6° | 109.5° |
| C12 | C13 | H9 | 108.9° | 109.5° |
| C12 | C13 | H10 | 108.9° | 109.5° |
| N1 | C | O | 125.8° | 120.0° |
| N1 | C | C1 | 112.4° | 120.0° |
| C | N1 | H14 | 114.8° | 120.0° |
| O3 | C13 | H9 | 108.9° | 109.5° |
| O3 | C13 | H10 | 108.9° | 109.4° |
| C13 | O3 | H17 | 109.5° | 113.9° |
| C1 | C4 | C2 | 105.2° | 104.0° |
| C4 | C1 | C | 126.7° | 126.9° |
| C4 | C1 | N | 111.9° | 106.1° |
| C1 | C4 | H4 | 127.4° | 128.0° |
| C4 | C2 | C3 | 134.3° | 126.7° |
| C4 | C2 | O1 | 109.6° | 106.7° |
| C2 | C4 | H4 | 127.4° | 128.0° |
| O | C | C1 | 121.7° | 120.0° |
| C | C1 | N | 121.4° | 126.9° |
| C1 | N | O1 | 104.6° | 111.4° |
| C3 | C2 | O1 | 116.0° | 126.7° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.4° |
| C2 | O1 | N | 108.7° | 111.8° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H1 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C10 | C9 | N2 | 179.6° | 180.0° |
| O4 | C10 | C9 | C8 | 5.4° | 16.7° |
| O4 | C10 | N2 | C11 | 0.4° | 0.0° |
| O4 | C10 | N2 | H16 | 179.6° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| C15 | C14 | C7 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C5 | 0.4° | 0.6° |
| C15 | C14 | C7 | C8 | 177.1° | 180.0° |
| C15 | C14 | C7 | C6 | 0.6° | 0.0° |
| C14 | C15 | C16 | H13 | 179.5° | 180.0° |
| C16 | C15 | C14 | C7 | 0.0° | 0.3° |
| C15 | C16 | C5 | H13 | 180.0° | 179.4° |
| C15 | C16 | C5 | C6 | 0.2° | 0.6° |
| C15 | C16 | C5 | N1 | 178.5° | 179.7° |
| C16 | C15 | C14 | H11 | 180.0° | 179.7° |
| C14 | C7 | C8 | C6 | 177.7° | 180.0° |
| C14 | C7 | C8 | C9 | 1.5° | 149.3° |
| C14 | C7 | C6 | C5 | 0.9° | 0.0° |
| C14 | C7 | C6 | H5 | 179.1° | 180.0° |
| C7 | C14 | C15 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 10.2° | 47.4° |
| C9 | C10 | N2 | C11 | 180.0° | 180.0° |
| C9 | C10 | N2 | H16 | 0.0° | 0.0° |
| N2 | C10 | C9 | C8 | 174.2° | 163.3° |
| C10 | N2 | C11 | H16 | 180.0° | 180.0° |
| C10 | N2 | C11 | C12 | 152.3° | 180.0° |
| C10 | N2 | C11 | H6 | 87.3° | 60.0° |
| C10 | N2 | C11 | H7 | 31.8° | 60.0° |
| C16 | C5 | C6 | C7 | 0.5° | 0.3° |
| C16 | C5 | C6 | N1 | 178.5° | 179.7° |
| C16 | C5 | N1 | C | 163.8° | 144.6° |
| C16 | C5 | C6 | H5 | 179.5° | 179.7° |
| C5 | C16 | C15 | H12 | 179.6° | 179.7° |
| C16 | C5 | N1 | H14 | 16.2° | 35.4° |
| C8 | C7 | C6 | C5 | 176.8° | 180.0° |
| C8 | C7 | C6 | H5 | 3.2° | 0.0° |
| C8 | C7 | C14 | H11 | 2.9° | 0.0° |
| C6 | C7 | C8 | C9 | 179.2° | 30.7° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 179.0° | 180.0° |
| C6 | C7 | C14 | H11 | 179.4° | 180.0° |
| N2 | C11 | C12 | H6 | 120.5° | 120.0° |
| N2 | C11 | C12 | H7 | 120.4° | 120.0° |
| N2 | C11 | C12 | O2 | 153.2° | 65.0° |
| N2 | C11 | C12 | C13 | 83.5° | 175.0° |
| N2 | C11 | H6 | H7 | 118.7° | 120.1° |
| N2 | C11 | C12 | H8 | 35.7° | 55.0° |
| C11 | C12 | O2 | C13 | 125.6° | 120.0° |
| C11 | C12 | O2 | H8 | 116.7° | 119.9° |
| C11 | C12 | C13 | H8 | 119.2° | 119.9° |
| C11 | C12 | C13 | O3 | 99.1° | 174.9° |
| C12 | C11 | H6 | H7 | 118.7° | 119.9° |
| C11 | C12 | C13 | H9 | 140.6° | 65.0° |
| C11 | C12 | C13 | H10 | 21.2° | 55.0° |
| C11 | C12 | O2 | H15 | 180.0° | 60.0° |
| C12 | C11 | N2 | H16 | 27.7° | 0.0° |
| C6 | C5 | N1 | C | 17.6° | 35.1° |
| C6 | C5 | C16 | H13 | 179.8° | 180.0° |
| C6 | C5 | N1 | H14 | 162.4° | 144.9° |
| C5 | N1 | C | H14 | 180.0° | 180.0° |
| C5 | N1 | C | O | 2.9° | 4.6° |
| C5 | N1 | C | C1 | 174.1° | 175.4° |
| N1 | C5 | C6 | H5 | 1.0° | 0.0° |
| N1 | C5 | C16 | H13 | 1.6° | 0.3° |
| O2 | C12 | C13 | H8 | 118.3° | 120.1° |
| O2 | C12 | C13 | O3 | 138.4° | 65.1° |
| O2 | C12 | C11 | H6 | 32.8° | 175.0° |
| O2 | C12 | C11 | H7 | 86.3° | 55.0° |
| O2 | C12 | C13 | H9 | 18.1° | 55.0° |
| O2 | C12 | C13 | H10 | 101.2° | 175.0° |
| C12 | C13 | O3 | H9 | 120.3° | 120.0° |
| C12 | C13 | O3 | H10 | 120.3° | 119.9° |
| C13 | C12 | C11 | H6 | 156.0° | 55.0° |
| C13 | C12 | C11 | H7 | 36.9° | 65.0° |
| C12 | C13 | H9 | H10 | 119.0° | 120.0° |
| C13 | C12 | O2 | H15 | 54.4° | 60.0° |
| C12 | C13 | O3 | H17 | 180.0° | 180.0° |
| N1 | C | C1 | C4 | 34.1° | 179.7° |
| N1 | C | O | C1 | 176.8° | 180.0° |
| N1 | C | C1 | N | 144.2° | 0.0° |
| O3 | C13 | C12 | H8 | 20.1° | 55.0° |
| O3 | C13 | H9 | H10 | 119.0° | 120.0° |
| C1 | C4 | C2 | H4 | 180.0° | 179.9° |
| C4 | C1 | C | O | 143.1° | 0.3° |
| C4 | C1 | C | N | 178.3° | 179.8° |
| C1 | C4 | C2 | C3 | 176.5° | 179.9° |
| C1 | C4 | C2 | O1 | 0.7° | 0.0° |
| C4 | C1 | N | O1 | 0.4° | 0.0° |
| C2 | C4 | C1 | C | 177.7° | 179.8° |
| C2 | C4 | C1 | N | 0.7° | 0.0° |
| C4 | C2 | C3 | O1 | 177.0° | 179.9° |
| C4 | C2 | O1 | N | 0.5° | 0.0° |
| C4 | C2 | C3 | H1 | 177.0° | 179.9° |
| C4 | C2 | C3 | H2 | 57.0° | 60.1° |
| C4 | C2 | C3 | H3 | 63.0° | 59.9° |
| O | C | C1 | N | 38.6° | 180.0° |
| O | C | N1 | H14 | 177.1° | 175.4° |
| C | C1 | N | O1 | 178.1° | 179.8° |
| C | C1 | C4 | H4 | 2.3° | 0.3° |
| C1 | C | N1 | H14 | 5.9° | 4.6° |
| C1 | N | O1 | C2 | 0.0° | 0.0° |
| N | C1 | C4 | H4 | 179.2° | 179.9° |
| C3 | C2 | O1 | N | 177.3° | 180.0° |
| C2 | C3 | H1 | H2 | 120.0° | 119.9° |
| C2 | C3 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H3 | 120.0° | 119.9° |
| C3 | C2 | C4 | H4 | 3.6° | 0.1° |
| O1 | C2 | C3 | H1 | 0.0° | 0.0° |
| O1 | C2 | C3 | H2 | 120.0° | 120.0° |
| O1 | C2 | C3 | H3 | 120.0° | 120.0° |
| O1 | C2 | C4 | H4 | 179.3° | 179.9° |
| H1 | C3 | H2 | H3 | 119.9° | 120.1° |
| H6 | C11 | C12 | H8 | 84.7° | 65.0° |
| H6 | C11 | N2 | H16 | 92.7° | 120.0° |
| H7 | C11 | C12 | H8 | 156.2° | 175.0° |
| H7 | C11 | N2 | H16 | 148.2° | 120.0° |
| H8 | C12 | C13 | H9 | 100.2° | 175.0° |
| H8 | C12 | C13 | H10 | 140.4° | 64.9° |
| H8 | C12 | O2 | H15 | 63.3° | 179.9° |
| H9 | C13 | O3 | H17 | 59.7° | 60.0° |
| H10 | C13 | O3 | H17 | 59.7° | 60.1° |
| H11 | C14 | C15 | H12 | 0.0° | 0.0° |
| H12 | C15 | C16 | H13 | 0.4° | 0.2° |
