J00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C12 | doub | 1.21Å | 1.26Å | |
| O13 | C12 | sing | 1.35Å | 1.25Å | |
| C12 | C10 | sing | 1.47Å | 1.53Å | |
| C10 | C11 | doub | 1.33Å | 1.32Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | O8 | sing | 1.43Å | 1.43Å | |
| C9 | C4 | sing | 1.50Å | 1.54Å | |
| O8 | B7 | sing | 1.42Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.33Å | Aromatic |
| B7 | C5 | sing | 1.57Å | 1.54Å | |
| B7 | O15 | sing | 1.42Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O13 | H8 | sing | 0.97Å | 0.95Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C12 | O13 | 119.4° | 120.0° |
| O14 | C12 | C10 | 119.2° | 120.0° |
| O13 | C12 | C10 | 121.5° | 120.0° |
| C12 | O13 | H8 | 109.5° | 117.0° |
| C12 | C10 | C11 | 119.5° | 120.0° |
| C12 | C10 | C9 | 116.4° | 120.0° |
| C11 | C10 | C9 | 124.1° | 120.0° |
| C10 | C11 | H6 | 120.0° | 120.0° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C10 | C9 | O8 | 107.4° | 109.5° |
| C10 | C9 | C4 | 119.9° | 109.5° |
| C10 | C9 | H5 | 108.0° | 109.5° |
| O8 | C9 | C4 | 105.1° | 109.4° |
| C9 | O8 | B7 | 110.0° | 108.7° |
| O8 | C9 | H5 | 108.7° | 109.5° |
| C9 | C4 | C3 | 132.6° | 132.4° |
| C9 | C4 | C5 | 110.0° | 107.9° |
| C4 | C9 | H5 | 107.4° | 109.5° |
| O8 | B7 | C5 | 106.3° | 107.1° |
| O8 | B7 | O15 | 108.1° | 126.5° |
| C4 | C3 | C2 | 120.3° | 120.1° |
| C3 | C4 | C5 | 117.3° | 119.6° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C2 | C1 | 121.6° | 120.4° |
| C3 | C2 | H2 | 119.2° | 119.8° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C4 | C5 | B7 | 107.9° | 106.8° |
| C4 | C5 | C6 | 122.2° | 120.1° |
| C5 | B7 | O15 | 131.4° | 126.4° |
| B7 | C5 | C6 | 129.8° | 133.0° |
| B7 | O15 | H9 | 109.5° | 114.0° |
| C5 | C6 | C1 | 120.1° | 119.7° |
| C5 | C6 | H4 | 120.0° | 120.1° |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.2° | 119.8° |
| C6 | C1 | H1 | 120.8° | 120.0° |
| C1 | C6 | H4 | 120.0° | 120.2° |
| H6 | C11 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C12 | O13 | C10 | 179.9° | 180.0° |
| O14 | C12 | C10 | C11 | 138.3° | 0.0° |
| O14 | C12 | C10 | C9 | 40.8° | 180.0° |
| O14 | C12 | O13 | H8 | 0.0° | 0.0° |
| O13 | C12 | C10 | C11 | 41.6° | 180.0° |
| O13 | C12 | C10 | C9 | 139.3° | 0.0° |
| C12 | C10 | C11 | C9 | 179.0° | 180.0° |
| C12 | C10 | C9 | O8 | 49.3° | 53.6° |
| C12 | C10 | C9 | C4 | 169.0° | 66.3° |
| C12 | C10 | C9 | H5 | 67.7° | 173.6° |
| C12 | C10 | C11 | H6 | 179.0° | 0.0° |
| C12 | C10 | C11 | H7 | 1.0° | 180.0° |
| C10 | C12 | O13 | H8 | 179.9° | 180.0° |
| C11 | C10 | C9 | O8 | 131.7° | 126.4° |
| C11 | C10 | C9 | C4 | 12.0° | 113.6° |
| C11 | C10 | C9 | H5 | 111.3° | 6.4° |
| C10 | C11 | H6 | H7 | 180.0° | 180.0° |
| C10 | C9 | O8 | C4 | 128.7° | 120.0° |
| C10 | C9 | O8 | H5 | 116.6° | 120.0° |
| C10 | C9 | C4 | H5 | 123.6° | 120.0° |
| C10 | C9 | O8 | B7 | 123.0° | 120.0° |
| C10 | C9 | C4 | C3 | 63.1° | 60.0° |
| C10 | C9 | C4 | C5 | 120.5° | 120.0° |
| C9 | C10 | C11 | H6 | 0.0° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 0.0° |
| O8 | C9 | C4 | H5 | 115.6° | 120.0° |
| O8 | C9 | C4 | C3 | 176.1° | 180.0° |
| O8 | C9 | C4 | C5 | 0.4° | 0.0° |
| C9 | O8 | B7 | C5 | 8.3° | 0.0° |
| C9 | O8 | B7 | O15 | 136.8° | 180.0° |
| C4 | C9 | O8 | B7 | 5.7° | 0.0° |
| C9 | C4 | C3 | C5 | 176.2° | 180.0° |
| C9 | C4 | C3 | C2 | 178.3° | 180.0° |
| C9 | C4 | C5 | B7 | 4.6° | 0.0° |
| C9 | C4 | C5 | C6 | 179.5° | 180.0° |
| C9 | C4 | C3 | H3 | 1.7° | 0.0° |
| O8 | B7 | C5 | C4 | 8.1° | 0.0° |
| O8 | B7 | C5 | O15 | 133.6° | 180.0° |
| O8 | B7 | C5 | C6 | 176.4° | 180.0° |
| B7 | O8 | C9 | H5 | 120.3° | 120.0° |
| O8 | B7 | O15 | H9 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | B7 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | H2 | 179.1° | 179.9° |
| C3 | C4 | C9 | H5 | 60.5° | 60.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C4 | C5 | B7 | C6 | 175.5° | 179.9° |
| C4 | C5 | B7 | O15 | 125.5° | 180.0° |
| C4 | C5 | C6 | C1 | 1.7° | 0.1° |
| C5 | C4 | C3 | H3 | 177.9° | 179.9° |
| C4 | C5 | C6 | H4 | 178.3° | 179.7° |
| C5 | C4 | C9 | H5 | 115.9° | 120.0° |
| B7 | C5 | C6 | C1 | 176.7° | 180.0° |
| B7 | C5 | C6 | H4 | 3.3° | 0.2° |
| C5 | B7 | O15 | H9 | 133.0° | 180.0° |
| O15 | B7 | C5 | C6 | 50.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.1° |
| C5 | C6 | C1 | H4 | 180.0° | 179.8° |
| C5 | C6 | C1 | H1 | 179.5° | 179.8° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.0° | 179.9° |
| C2 | C1 | C6 | H4 | 179.5° | 179.7° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C6 | H4 | 0.5° | 0.0° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
