A1JBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| O2 | C3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C12 | C14 | sing | 1.41Å | 1.47Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | C14 | doub | 1.40Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C9 | sing | 1.42Å | 1.46Å | Aromatic |
| N11 | N10 | sing | 1.28Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.30Å | Aromatic |
| C9 | O8 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | O8 | sing | 1.34Å | 1.42Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.37Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 107.4° | 114.0° |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H2 | 109.5° | 109.4° |
| O2 | C1 | H3 | 109.5° | 109.4° |
| C13 | C12 | C14 | 125.7° | 126.8° |
| C13 | C12 | N11 | 121.7° | 126.7° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| O2 | C3 | C4 | 108.3° | 109.5° |
| O2 | C3 | H4 | 109.7° | 109.5° |
| O2 | C3 | H5 | 109.8° | 109.4° |
| C3 | C4 | C14 | 125.8° | 120.8° |
| C3 | C4 | C5 | 115.8° | 120.8° |
| C4 | C3 | H4 | 109.8° | 109.5° |
| C4 | C3 | H5 | 109.8° | 109.5° |
| C14 | C12 | N11 | 112.6° | 106.4° |
| C12 | C14 | C4 | 141.9° | 135.5° |
| C12 | C14 | C9 | 99.0° | 104.9° |
| C12 | N11 | N10 | 107.7° | 111.4° |
| C14 | C4 | C5 | 118.4° | 118.4° |
| C4 | C14 | C9 | 119.0° | 119.5° |
| C4 | C5 | C6 | 121.1° | 119.8° |
| C4 | C5 | H6 | 119.5° | 120.1° |
| C14 | C9 | N10 | 113.7° | 106.2° |
| C14 | C9 | O8 | 122.9° | 119.6° |
| N11 | N10 | C9 | 107.1° | 111.0° |
| C5 | C6 | O8 | 121.6° | 121.6° |
| C5 | C6 | O7 | 120.4° | 119.2° |
| C6 | C5 | H6 | 119.4° | 120.1° |
| N10 | C9 | O8 | 123.4° | 134.3° |
| C9 | O8 | C6 | 117.0° | 121.0° |
| O8 | C6 | O7 | 118.0° | 119.2° |
| C6 | O7 | H11 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.4° |
| H8 | C13 | H10 | 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) |
| C1 | O2 | C3 | C4 | 102.5° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 119.9° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | O2 | C3 | H4 | 137.6° | 60.0° |
| C1 | O2 | C3 | H5 | 17.3° | 60.0° |
| C13 | C12 | C14 | N11 | 179.9° | 179.6° |
| C13 | C12 | C14 | C4 | 0.1° | 0.0° |
| C13 | C12 | C14 | C9 | 179.8° | 179.2° |
| C13 | C12 | N11 | N10 | 179.9° | 179.3° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| O2 | C3 | C4 | H4 | 119.8° | 120.1° |
| O2 | C3 | C4 | H5 | 119.8° | 120.0° |
| O2 | C3 | C4 | C14 | 98.7° | 125.9° |
| O2 | C3 | C4 | C5 | 82.8° | 54.3° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | H4 | H5 | 120.5° | 120.0° |
| C3 | C4 | C14 | C12 | 1.0° | 0.7° |
| C3 | C4 | C14 | C5 | 178.4° | 179.8° |
| C3 | C4 | C14 | C9 | 179.1° | 179.7° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C4 | C3 | H4 | H5 | 120.6° | 120.0° |
| C3 | C4 | C5 | H6 | 1.2° | 0.0° |
| C12 | C14 | C4 | C9 | 179.9° | 179.0° |
| C12 | C14 | C4 | C5 | 179.5° | 179.5° |
| C14 | C12 | N11 | N10 | 0.2° | 0.2° |
| C12 | C14 | C9 | N10 | 0.3° | 0.4° |
| C12 | C14 | C9 | O8 | 179.6° | 179.8° |
| C14 | C12 | C13 | H8 | 179.9° | 84.6° |
| C14 | C12 | C13 | H9 | 59.9° | 155.4° |
| C14 | C12 | C13 | H10 | 60.1° | 35.4° |
| N11 | C12 | C14 | C4 | 179.8° | 179.5° |
| N11 | C12 | C14 | C9 | 0.3° | 0.4° |
| C12 | N11 | N10 | C9 | 0.0° | 0.0° |
| N11 | C12 | C13 | H8 | 0.0° | 94.9° |
| N11 | C12 | C13 | H9 | 120.0° | 25.1° |
| N11 | C12 | C13 | H10 | 120.0° | 145.1° |
| C14 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C14 | C9 | N10 | 179.8° | 179.7° |
| C4 | C14 | C9 | O8 | 0.4° | 0.5° |
| C14 | C4 | C3 | H4 | 141.5° | 114.0° |
| C14 | C4 | C3 | H5 | 21.1° | 6.0° |
| C14 | C4 | C5 | H6 | 179.8° | 179.7° |
| C5 | C4 | C14 | C9 | 0.6° | 0.5° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O8 | 0.4° | 0.0° |
| C4 | C5 | C6 | O7 | 179.8° | 180.0° |
| C5 | C4 | C3 | H4 | 37.0° | 65.7° |
| C5 | C4 | C3 | H5 | 157.4° | 174.3° |
| C14 | C9 | N10 | N11 | 0.2° | 0.3° |
| C14 | C9 | N10 | O8 | 179.3° | 179.7° |
| C14 | C9 | O8 | C6 | 0.2° | 0.3° |
| N11 | N10 | C9 | O8 | 179.5° | 180.0° |
| C5 | C6 | O8 | C9 | 0.6° | 0.0° |
| C5 | C6 | O8 | O7 | 179.8° | 180.0° |
| C5 | C6 | O7 | H11 | 179.8° | 180.0° |
| N10 | C9 | O8 | C6 | 179.1° | 180.0° |
| C9 | O8 | C6 | O7 | 179.6° | 180.0° |
| O8 | C6 | C5 | H6 | 179.6° | 180.0° |
| O8 | C6 | O7 | H11 | 0.0° | 0.0° |
| O7 | C6 | C5 | H6 | 0.2° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
