A1CJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| N | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| O | N | sing | 1.21Å | 1.43Å | Aromatic |
| C1 | O | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| O1 | C4 | doub | 1.22Å | 1.24Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | trip | 1.17Å | 1.20Å | |
| C12 | C13 | sing | 1.43Å | 1.45Å | |
| C13 | O2 | doub | 1.22Å | 1.21Å | |
| O3 | C13 | sing | 1.35Å | 1.30Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 134.1° | 126.7° |
| C | C1 | O | 116.5° | 126.7° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C2 | C3 | 105.3° | 104.0° |
| C2 | C1 | O | 109.3° | 106.6° |
| C1 | C2 | H3 | 127.4° | 128.0° |
| C2 | C3 | N | 111.9° | 106.1° |
| C2 | C3 | C4 | 126.5° | 127.0° |
| C3 | C2 | H3 | 127.3° | 128.0° |
| C3 | N | O | 104.3° | 111.5° |
| N | C3 | C4 | 121.4° | 126.9° |
| N | O | C1 | 109.1° | 111.8° |
| C3 | C4 | O1 | 123.4° | 120.0° |
| C3 | C4 | N1 | 109.8° | 120.0° |
| O1 | C4 | N1 | 126.5° | 120.0° |
| C4 | N1 | C5 | 128.5° | 120.0° |
| C4 | N1 | H4 | 115.8° | 120.0° |
| N1 | C5 | C6 | 117.4° | 120.0° |
| N1 | C5 | C10 | 122.4° | 120.0° |
| C5 | N1 | H4 | 115.7° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.3° |
| C6 | C5 | C10 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.0° | 119.8° |
| C6 | C7 | C8 | 120.4° | 120.3° |
| C7 | C6 | H5 | 120.1° | 119.9° |
| C6 | C7 | H6 | 119.8° | 119.8° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | H6 | 119.8° | 119.9° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.6° | 119.8° |
| C8 | C9 | C11 | 119.7° | 120.1° |
| C9 | C8 | H7 | 119.9° | 120.1° |
| C9 | C10 | C5 | 119.9° | 119.7° |
| C10 | C9 | C11 | 120.6° | 120.1° |
| C9 | C10 | H8 | 120.0° | 120.2° |
| C5 | C10 | H8 | 120.1° | 120.1° |
| C9 | C11 | C12 | 172.9° | 180.0° |
| C11 | C12 | C13 | 169.2° | 179.9° |
| C12 | C13 | O2 | 117.6° | 120.0° |
| C12 | C13 | O3 | 117.9° | 120.0° |
| O2 | C13 | O3 | 124.5° | 120.0° |
| C13 | O3 | H9 | 109.5° | 114.0° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 177.1° | 179.6° |
| C | C1 | C2 | C3 | 175.9° | 179.7° |
| C | C1 | O | N | 176.6° | 179.7° |
| C | C1 | C2 | H3 | 4.1° | 0.4° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | N | 1.0° | 0.0° |
| C2 | C1 | O | N | 1.1° | 0.1° |
| C1 | C2 | C3 | C4 | 175.8° | 180.0° |
| C2 | C1 | C | H | 177.0° | 89.9° |
| C2 | C1 | C | H1 | 63.0° | 150.0° |
| C2 | C1 | C | H2 | 57.0° | 30.1° |
| C2 | C3 | N | C4 | 175.1° | 180.0° |
| C2 | C3 | N | O | 0.3° | 0.0° |
| C3 | C2 | C1 | O | 1.3° | 0.1° |
| C2 | C3 | C4 | O1 | 173.9° | 0.0° |
| C2 | C3 | C4 | N1 | 11.4° | 180.0° |
| C3 | N | O | C1 | 0.5° | 0.1° |
| N | C3 | C4 | O1 | 11.7° | 180.0° |
| N | C3 | C4 | N1 | 163.0° | 0.0° |
| N | C3 | C2 | H3 | 179.0° | 179.9° |
| O | N | C3 | C4 | 175.4° | 180.0° |
| O | C1 | C2 | H3 | 178.7° | 180.0° |
| O | C1 | C | H | 0.0° | 89.6° |
| O | C1 | C | H1 | 120.0° | 30.4° |
| O | C1 | C | H2 | 120.0° | 150.4° |
| C3 | C4 | O1 | N1 | 173.8° | 180.0° |
| C3 | C4 | N1 | C5 | 176.7° | 175.4° |
| C3 | C4 | N1 | H4 | 3.4° | 4.6° |
| C4 | C3 | C2 | H3 | 4.2° | 0.1° |
| O1 | C4 | N1 | C5 | 2.2° | 4.6° |
| O1 | C4 | N1 | H4 | 177.9° | 175.4° |
| C4 | N1 | C5 | H4 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 141.0° | 145.0° |
| C4 | N1 | C5 | C10 | 43.1° | 35.4° |
| N1 | C5 | C6 | C10 | 175.9° | 179.7° |
| N1 | C5 | C6 | C7 | 174.8° | 180.0° |
| N1 | C5 | C10 | C9 | 175.2° | 179.8° |
| N1 | C5 | C6 | H5 | 5.3° | 0.1° |
| N1 | C5 | C10 | H8 | 4.8° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C6 | C5 | C10 | C9 | 0.6° | 0.5° |
| C6 | C5 | N1 | H4 | 39.0° | 35.0° |
| C5 | C6 | C7 | H6 | 179.0° | 179.9° |
| C6 | C5 | C10 | H8 | 179.4° | 179.7° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C10 | 1.2° | 0.3° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C7 | C8 | C9 | C11 | 175.9° | 180.0° |
| C8 | C7 | C6 | H5 | 179.0° | 180.0° |
| C8 | C9 | C10 | C11 | 176.3° | 179.8° |
| C8 | C9 | C10 | C5 | 0.3° | 0.4° |
| C8 | C9 | C11 | C12 | 9.2° | 14.5° |
| C9 | C8 | C7 | H6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H8 | 179.7° | 179.8° |
| C9 | C10 | C5 | H8 | 180.0° | 179.8° |
| C10 | C9 | C11 | C12 | 167.1° | 165.6° |
| C10 | C9 | C8 | H7 | 179.5° | 179.8° |
| C5 | C10 | C9 | C11 | 176.0° | 179.7° |
| C10 | C5 | N1 | H4 | 136.8° | 144.6° |
| C10 | C5 | C6 | H5 | 178.8° | 179.7° |
| C9 | C11 | C12 | C13 | 17.4° | 138.4° |
| C11 | C9 | C8 | H7 | 4.2° | 0.0° |
| C11 | C9 | C10 | H8 | 4.0° | 0.1° |
| C11 | C12 | C13 | O2 | 12.4° | 56.2° |
| C11 | C12 | C13 | O3 | 170.0° | 123.9° |
| C12 | C13 | O2 | O3 | 177.4° | 179.9° |
| C12 | C13 | O3 | H9 | 177.4° | 180.0° |
| O2 | C13 | O3 | H9 | 0.0° | 0.1° |
| H5 | C6 | C7 | H6 | 1.0° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| H | C | H1 | H2 | 120.0° | 120.1° |
