3JL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.21Å | 1.25Å | |
| C11 | O15 | sing | 1.34Å | 1.24Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C1 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| O14 | C12 | doub | 1.21Å | 1.25Å | |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C12 | sing | 1.48Å | 1.50Å | |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C12 | O13 | sing | 1.35Å | 1.25Å | |
| O9 | C8 | doub | 1.21Å | 1.25Å | |
| C8 | O10 | sing | 1.35Å | 1.24Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | O15 | 122.7° | 120.1° |
| O12 | C11 | C10 | 121.4° | 119.9° |
| O15 | C11 | C10 | 115.8° | 120.0° |
| C11 | O15 | H2 | 109.5° | 117.0° |
| C11 | C10 | C9 | 114.0° | 109.5° |
| C11 | C10 | H3 | 108.3° | 109.5° |
| C11 | C10 | H4 | 108.3° | 109.4° |
| C3 | C2 | C7 | 120.1° | 120.4° |
| C2 | C3 | C4 | 120.5° | 120.4° |
| C3 | C2 | H1 | 119.9° | 119.8° |
| C2 | C3 | H9 | 119.7° | 119.8° |
| C2 | C7 | C6 | 120.1° | 120.0° |
| C7 | C2 | H1 | 120.0° | 119.8° |
| C2 | C7 | H10 | 119.9° | 120.0° |
| C3 | C4 | C1 | 116.2° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C4 | C3 | H9 | 119.8° | 119.8° |
| C10 | C9 | C1 | 112.0° | 109.5° |
| C9 | C10 | H3 | 108.4° | 109.5° |
| C9 | C10 | H4 | 108.3° | 109.4° |
| C10 | C9 | H5 | 108.8° | 109.5° |
| C10 | C9 | H6 | 108.9° | 109.4° |
| C9 | C1 | C4 | 105.8° | 109.5° |
| C1 | C9 | H5 | 108.8° | 109.5° |
| C1 | C9 | H6 | 108.8° | 109.5° |
| C9 | C1 | H7 | 110.4° | 109.5° |
| C9 | C1 | H8 | 110.4° | 109.5° |
| C7 | C6 | C5 | 120.2° | 119.6° |
| C7 | C6 | C12 | 116.0° | 120.2° |
| C6 | C7 | H10 | 119.9° | 120.0° |
| C1 | C4 | C5 | 124.2° | 120.0° |
| C4 | C1 | H7 | 110.4° | 109.4° |
| C4 | C1 | H8 | 110.4° | 109.5° |
| C4 | C5 | C6 | 119.5° | 119.6° |
| C4 | C5 | C8 | 120.3° | 120.2° |
| O14 | C12 | C6 | 118.9° | 120.0° |
| O14 | C12 | O13 | 122.6° | 120.0° |
| C5 | C6 | C12 | 123.8° | 120.2° |
| C6 | C5 | C8 | 120.2° | 120.2° |
| C6 | C12 | O13 | 118.5° | 120.0° |
| C5 | C8 | O9 | 120.8° | 120.0° |
| C5 | C8 | O10 | 117.2° | 120.0° |
| C12 | O13 | H12 | 109.5° | 117.0° |
| O9 | C8 | O10 | 122.0° | 120.0° |
| C8 | O10 | H11 | 109.5° | 117.0° |
| H3 | C10 | H4 | 109.5° | 109.4° |
| H5 | C9 | H6 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | O15 | C10 | 179.5° | 179.9° |
| O12 | C11 | C10 | C9 | 10.4° | 0.1° |
| O12 | C11 | O15 | H2 | 0.0° | 0.0° |
| O12 | C11 | C10 | H3 | 131.1° | 120.1° |
| O12 | C11 | C10 | H4 | 110.3° | 120.0° |
| O15 | C11 | C10 | C9 | 170.1° | 180.0° |
| O15 | C11 | C10 | H3 | 49.4° | 59.9° |
| O15 | C11 | C10 | H4 | 69.2° | 60.0° |
| C11 | C10 | C9 | H3 | 120.7° | 120.1° |
| C11 | C10 | C9 | H4 | 120.7° | 120.0° |
| C11 | C10 | C9 | C1 | 102.8° | 180.0° |
| C10 | C11 | O15 | H2 | 179.5° | 179.9° |
| C11 | C10 | H3 | H4 | 117.9° | 119.9° |
| C11 | C10 | C9 | H5 | 136.9° | 59.9° |
| C11 | C10 | C9 | H6 | 17.6° | 60.0° |
| C3 | C2 | C7 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.0° | 0.3° |
| C2 | C3 | C4 | C1 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C3 | C2 | C7 | H10 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C7 | C6 | H10 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 0.1° | 0.3° |
| C2 | C7 | C6 | C12 | 179.5° | 179.7° |
| C7 | C2 | C3 | H9 | 179.6° | 180.0° |
| C3 | C4 | C1 | C9 | 74.8° | 94.7° |
| C3 | C4 | C1 | C5 | 178.3° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | C8 | 179.8° | 179.7° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | C4 | C1 | H7 | 44.6° | 25.3° |
| C3 | C4 | C1 | H8 | 165.7° | 145.3° |
| C10 | C9 | C1 | H5 | 120.4° | 120.0° |
| C10 | C9 | C1 | H6 | 120.4° | 119.9° |
| C10 | C9 | C1 | C4 | 171.1° | 180.0° |
| C9 | C10 | H3 | H4 | 118.0° | 120.0° |
| C10 | C9 | H5 | H6 | 118.9° | 119.9° |
| C10 | C9 | C1 | H7 | 51.7° | 60.1° |
| C10 | C9 | C1 | H8 | 69.5° | 60.0° |
| C9 | C1 | C4 | H7 | 119.4° | 120.0° |
| C9 | C1 | C4 | H8 | 119.4° | 120.0° |
| C9 | C1 | C4 | C5 | 103.5° | 85.0° |
| C1 | C9 | C10 | H3 | 17.9° | 59.9° |
| C1 | C9 | C10 | H4 | 136.6° | 60.0° |
| C1 | C9 | H5 | H6 | 118.8° | 120.1° |
| C9 | C1 | H7 | H8 | 121.7° | 120.1° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C12 | O14 | 74.6° | 180.0° |
| C7 | C6 | C5 | C12 | 179.6° | 179.9° |
| C7 | C6 | C5 | C8 | 179.7° | 180.0° |
| C7 | C6 | C12 | O13 | 103.4° | 0.0° |
| C6 | C7 | C2 | H1 | 180.0° | 179.7° |
| C1 | C4 | C5 | C6 | 179.4° | 180.0° |
| C1 | C4 | C5 | C8 | 1.5° | 0.0° |
| C4 | C1 | C9 | H5 | 68.5° | 60.0° |
| C4 | C1 | C9 | H6 | 50.7° | 60.0° |
| C4 | C1 | H7 | H8 | 121.7° | 120.0° |
| C1 | C4 | C3 | H9 | 0.6° | 0.0° |
| C4 | C5 | C6 | C8 | 179.1° | 180.0° |
| C4 | C5 | C6 | C12 | 179.0° | 180.0° |
| C4 | C5 | C8 | O9 | 108.1° | 89.8° |
| C4 | C5 | C8 | O10 | 71.9° | 90.1° |
| C5 | C4 | C1 | H7 | 137.1° | 155.0° |
| C5 | C4 | C1 | H8 | 15.9° | 35.0° |
| C5 | C4 | C3 | H9 | 179.0° | 179.7° |
| O14 | C12 | C6 | C5 | 105.8° | 0.1° |
| O14 | C12 | C6 | O13 | 178.0° | 179.9° |
| O14 | C12 | O13 | H12 | 0.0° | 0.0° |
| C5 | C6 | C12 | O13 | 76.2° | 180.0° |
| C6 | C5 | C8 | O9 | 72.8° | 90.2° |
| C6 | C5 | C8 | O10 | 107.2° | 89.9° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| C12 | C6 | C5 | C8 | 0.1° | 0.0° |
| C12 | C6 | C7 | H10 | 0.5° | 0.1° |
| C6 | C12 | O13 | H12 | 177.9° | 180.0° |
| C5 | C8 | O9 | O10 | 180.0° | 179.8° |
| C5 | C8 | O10 | H11 | 180.0° | 180.0° |
| O9 | C8 | O10 | H11 | 0.0° | 0.2° |
| H1 | C2 | C3 | H9 | 0.5° | 0.0° |
| H1 | C2 | C7 | H10 | 0.0° | 0.0° |
| H3 | C10 | C9 | H5 | 102.5° | 180.0° |
| H3 | C10 | C9 | H6 | 138.2° | 60.1° |
| H4 | C10 | C9 | H5 | 16.2° | 60.1° |
| H4 | C10 | C9 | H6 | 103.1° | 180.0° |
| H5 | C9 | C1 | H7 | 172.1° | 60.0° |
| H5 | C9 | C1 | H8 | 50.9° | 180.0° |
| H6 | C9 | C1 | H7 | 68.7° | NaN° |
| H6 | C9 | C1 | H8 | 170.2° | 60.0° |
