DBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C5 | sing | 1.53Å | 1.47Å | |
| C7 | O8 | sing | 1.43Å | 1.40Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| O8 | C9 | sing | 1.36Å | 1.40Å | |
| O5 | C4 | sing | 1.36Å | 1.40Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | O1 | sing | 1.43Å | 1.35Å | |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C7 | O8 | 120.0° | 108.2° |
| C7 | C5 | O5 | 114.5° | 108.3° |
| C7 | C5 | H4 | 108.2° | 109.7° |
| C7 | C5 | H5 | 108.2° | 109.7° |
| C5 | C7 | H6 | 106.8° | 109.7° |
| C5 | C7 | H7 | 106.7° | 109.7° |
| C7 | O8 | C9 | 118.8° | 116.7° |
| O8 | C7 | H6 | 106.8° | 109.7° |
| O8 | C7 | H7 | 106.8° | 109.7° |
| C5 | O5 | C4 | 119.9° | 116.7° |
| O5 | C5 | H4 | 108.2° | 109.7° |
| O5 | C5 | H5 | 108.2° | 109.8° |
| O8 | C9 | C4 | 116.2° | 120.8° |
| O8 | C9 | C10 | 123.6° | 119.4° |
| O5 | C4 | C9 | 122.2° | 120.8° |
| O5 | C4 | C3 | 118.8° | 119.4° |
| C4 | C9 | C10 | 120.2° | 119.8° |
| C9 | C4 | C3 | 119.0° | 119.8° |
| C9 | C10 | C11 | 122.2° | 120.1° |
| C9 | C10 | H8 | 118.9° | 120.0° |
| C4 | C3 | C2 | 112.2° | 120.0° |
| C4 | C3 | C12 | 121.7° | 120.1° |
| C10 | C11 | C12 | 117.4° | 120.1° |
| C11 | C10 | H8 | 118.9° | 119.9° |
| C10 | C11 | H9 | 121.3° | 119.9° |
| C2 | C3 | C12 | 126.2° | 119.9° |
| C3 | C2 | O1 | 116.3° | 109.5° |
| C3 | C2 | H2 | 107.7° | 109.4° |
| C3 | C2 | H3 | 107.8° | 109.4° |
| C3 | C12 | C11 | 119.6° | 120.1° |
| C3 | C12 | H10 | 120.2° | 119.9° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 107.7° | 109.5° |
| O1 | C2 | H3 | 107.7° | 109.5° |
| C12 | C11 | H9 | 121.3° | 120.0° |
| C11 | C12 | H10 | 120.2° | 119.9° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.7° |
| H6 | C7 | H7 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C7 | O8 | H6 | 121.5° | 119.6° |
| C5 | C7 | O8 | H7 | 121.5° | 119.7° |
| C7 | C5 | O5 | H4 | 120.8° | 119.6° |
| C7 | C5 | O5 | H5 | 120.8° | 119.8° |
| C5 | C7 | O8 | C9 | 28.5° | 46.2° |
| C7 | C5 | O5 | C4 | 17.2° | 46.3° |
| C7 | C5 | H4 | H5 | 117.7° | 120.6° |
| C5 | C7 | H6 | H7 | 115.2° | 120.7° |
| O8 | C7 | C5 | O5 | 6.9° | 59.8° |
| C7 | O8 | C9 | C4 | 24.6° | 17.2° |
| C7 | O8 | C9 | C10 | 155.0° | 162.8° |
| O8 | C7 | C5 | H4 | 113.9° | 179.5° |
| O8 | C7 | C5 | H5 | 127.7° | 60.0° |
| O8 | C7 | H6 | H7 | 115.3° | 120.6° |
| C5 | O5 | C4 | C9 | 21.4° | 17.3° |
| C5 | O5 | C4 | C3 | 160.2° | 162.9° |
| O5 | C5 | H4 | H5 | 117.7° | 120.7° |
| O5 | C5 | C7 | H6 | 114.6° | 59.9° |
| O5 | C5 | C7 | H7 | 128.4° | 179.4° |
| O8 | C9 | C4 | O5 | 0.2° | 0.3° |
| O8 | C9 | C4 | C10 | 179.6° | 180.0° |
| O8 | C9 | C4 | C3 | 178.1° | 179.9° |
| O8 | C9 | C10 | C11 | 179.0° | 179.9° |
| C9 | O8 | C7 | H6 | 93.0° | 73.5° |
| C9 | O8 | C7 | H7 | 149.9° | 165.9° |
| O8 | C9 | C10 | H8 | 1.0° | 0.2° |
| O5 | C4 | C9 | C3 | 178.4° | 179.8° |
| O5 | C4 | C9 | C10 | 179.4° | 179.7° |
| O5 | C4 | C3 | C2 | 0.9° | 0.3° |
| O5 | C4 | C3 | C12 | 179.1° | 180.0° |
| C4 | O5 | C5 | H4 | 137.9° | 165.9° |
| C4 | O5 | C5 | H5 | 103.6° | 73.5° |
| C4 | C9 | C10 | C11 | 1.5° | 0.0° |
| C9 | C4 | C3 | C2 | 179.3° | 179.9° |
| C9 | C4 | C3 | C12 | 2.5° | 0.2° |
| C4 | C9 | C10 | H8 | 178.6° | 179.9° |
| C10 | C9 | C4 | C3 | 2.3° | 0.1° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C9 | C10 | C11 | H9 | 179.3° | 179.9° |
| C4 | C3 | C2 | C12 | 178.1° | 179.7° |
| C4 | C3 | C2 | O1 | 161.7° | 179.7° |
| C4 | C3 | C12 | C11 | 1.8° | 0.6° |
| C4 | C3 | C2 | H2 | 77.3° | 60.3° |
| C4 | C3 | C2 | H3 | 40.8° | 59.6° |
| C4 | C3 | C12 | H10 | 178.2° | 179.6° |
| C10 | C11 | C12 | C3 | 0.9° | 0.7° |
| C10 | C11 | C12 | H9 | 180.0° | 179.8° |
| C10 | C11 | C12 | H10 | 179.1° | 179.6° |
| C3 | C2 | O1 | H2 | 121.0° | 120.0° |
| C3 | C2 | O1 | H3 | 121.0° | 120.0° |
| C2 | C3 | C12 | C11 | 179.7° | 179.7° |
| C3 | C2 | O1 | H1 | 180.0° | 180.0° |
| C3 | C2 | H2 | H3 | 116.9° | 119.9° |
| C2 | C3 | C12 | H10 | 0.3° | 0.1° |
| C12 | C3 | C2 | O1 | 16.4° | 0.0° |
| C3 | C12 | C11 | H10 | 180.0° | 179.8° |
| C12 | C3 | C2 | H2 | 104.6° | 120.0° |
| C12 | C3 | C2 | H3 | 137.3° | 120.0° |
| C3 | C12 | C11 | H9 | 179.2° | 179.6° |
| O1 | C2 | H2 | H3 | 116.9° | 120.1° |
| C12 | C11 | C10 | H8 | 179.3° | 179.8° |
| H1 | O1 | C2 | H2 | 59.0° | 60.1° |
| H1 | O1 | C2 | H3 | 59.0° | 59.9° |
| H4 | C5 | C7 | H6 | 124.7° | 59.8° |
| H4 | C5 | C7 | H7 | 7.6° | 60.9° |
| H5 | C5 | C7 | H6 | 6.2° | 179.7° |
| H5 | C5 | C7 | H7 | 110.8° | 59.6° |
| H8 | C10 | C11 | H9 | 0.7° | 0.0° |
| H9 | C11 | C12 | H10 | 0.9° | 0.2° |
