3JN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C11 | doub | 1.21Å | 1.26Å | |
| O12 | C11 | sing | 1.34Å | 1.24Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C1 | doub | 1.33Å | 1.32Å | |
| C4 | C1 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| O14 | C12 | doub | 1.21Å | 1.25Å | |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C12 | sing | 1.48Å | 1.49Å | |
| C5 | C8 | sing | 1.48Å | 1.52Å | |
| C12 | O13 | sing | 1.35Å | 1.25Å | |
| O9 | C8 | doub | 1.22Å | 1.26Å | |
| C8 | O10 | sing | 1.35Å | 1.25Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| O10 | H9 | sing | 0.97Å | 0.95Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C11 | O12 | 123.5° | 120.0° |
| O15 | C11 | C10 | 119.8° | 120.0° |
| O12 | C11 | C10 | 116.7° | 120.0° |
| C11 | O12 | H1 | 109.5° | 117.0° |
| C11 | C10 | C9 | 107.7° | 109.4° |
| C11 | C10 | H2 | 109.9° | 109.4° |
| C11 | C10 | H3 | 109.9° | 109.5° |
| C3 | C2 | C7 | 119.4° | 120.6° |
| C2 | C3 | C4 | 120.7° | 120.2° |
| C2 | C3 | H6 | 119.7° | 119.8° |
| C3 | C2 | H7 | 120.3° | 119.7° |
| C2 | C7 | C6 | 120.1° | 120.3° |
| C7 | C2 | H7 | 120.3° | 119.7° |
| C2 | C7 | H8 | 119.9° | 119.9° |
| C3 | C4 | C1 | 121.6° | 120.1° |
| C3 | C4 | C5 | 120.2° | 119.7° |
| C4 | C3 | H6 | 119.7° | 119.9° |
| C7 | C6 | C5 | 121.2° | 119.7° |
| C7 | C6 | C12 | 117.0° | 120.2° |
| C6 | C7 | H8 | 119.9° | 119.8° |
| C10 | C9 | C1 | 121.1° | 120.0° |
| C9 | C10 | H2 | 109.9° | 109.5° |
| C9 | C10 | H3 | 109.9° | 109.5° |
| C10 | C9 | H4 | 119.5° | 120.0° |
| C9 | C1 | C4 | 119.3° | 120.0° |
| C1 | C9 | H4 | 119.4° | 120.0° |
| C9 | C1 | H5 | 120.3° | 120.0° |
| C1 | C4 | C5 | 118.2° | 120.2° |
| C4 | C1 | H5 | 120.3° | 120.0° |
| C4 | C5 | C6 | 118.4° | 119.4° |
| C4 | C5 | C8 | 118.3° | 120.3° |
| O14 | C12 | C6 | 118.3° | 120.0° |
| O14 | C12 | O13 | 123.4° | 120.0° |
| C5 | C6 | C12 | 121.7° | 120.1° |
| C6 | C5 | C8 | 123.3° | 120.3° |
| C6 | C12 | O13 | 118.3° | 120.0° |
| C5 | C8 | O9 | 121.5° | 120.0° |
| C5 | C8 | O10 | 117.5° | 120.0° |
| C12 | O13 | H10 | 109.5° | 117.0° |
| O9 | C8 | O10 | 121.0° | 120.0° |
| C8 | O10 | H9 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C11 | O12 | C10 | 179.2° | 179.7° |
| O15 | C11 | C10 | C9 | 0.4° | 0.1° |
| O15 | C11 | O12 | H1 | 0.0° | 0.0° |
| O15 | C11 | C10 | H2 | 119.4° | 120.0° |
| O15 | C11 | C10 | H3 | 120.1° | 120.0° |
| O12 | C11 | C10 | C9 | 179.6° | 179.7° |
| O12 | C11 | C10 | H2 | 59.9° | 60.3° |
| O12 | C11 | C10 | H3 | 60.6° | 59.7° |
| C11 | C10 | C9 | H2 | 119.7° | 119.9° |
| C11 | C10 | C9 | H3 | 119.7° | 120.0° |
| C11 | C10 | C9 | C1 | 148.7° | 125.0° |
| C10 | C11 | O12 | H1 | 179.3° | 179.7° |
| C11 | C10 | H2 | H3 | 120.8° | 120.0° |
| C11 | C10 | C9 | H4 | 31.3° | 55.1° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | C1 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.3° |
| C3 | C2 | C7 | H8 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C7 | C6 | H8 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.3° |
| C2 | C7 | C6 | C12 | 179.8° | 180.0° |
| C7 | C2 | C3 | H6 | 180.0° | 180.0° |
| C3 | C4 | C1 | C9 | 6.4° | 0.2° |
| C3 | C4 | C1 | C5 | 177.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.8° | 0.5° |
| C3 | C4 | C5 | C8 | 179.4° | 179.8° |
| C3 | C4 | C1 | H5 | 173.6° | 179.7° |
| C4 | C3 | C2 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 1.2° | 0.6° |
| C7 | C6 | C12 | O14 | 74.6° | 180.0° |
| C7 | C6 | C5 | C12 | 179.9° | 179.7° |
| C7 | C6 | C5 | C8 | 178.7° | 179.7° |
| C7 | C6 | C12 | O13 | 104.3° | 0.0° |
| C6 | C7 | C2 | H7 | 179.4° | 180.0° |
| C10 | C9 | C1 | H4 | 180.0° | 179.9° |
| C10 | C9 | C1 | C4 | 177.9° | 180.0° |
| C9 | C10 | H2 | H3 | 120.8° | 120.0° |
| C10 | C9 | C1 | H5 | 2.1° | 0.1° |
| C9 | C1 | C4 | H5 | 180.0° | 180.0° |
| C9 | C1 | C4 | C5 | 170.7° | 180.0° |
| C1 | C9 | C10 | H2 | 91.6° | 5.1° |
| C1 | C9 | C10 | H3 | 28.9° | 115.0° |
| C1 | C4 | C5 | C6 | 178.9° | 179.7° |
| C1 | C4 | C5 | C8 | 3.5° | 0.0° |
| C4 | C1 | C9 | H4 | 2.0° | 0.0° |
| C1 | C4 | C3 | H6 | 1.8° | 0.1° |
| C4 | C5 | C6 | C8 | 177.4° | 179.7° |
| C4 | C5 | C6 | C12 | 178.6° | 179.7° |
| C4 | C5 | C8 | O9 | 102.5° | 90.0° |
| C4 | C5 | C8 | O10 | 75.5° | 89.9° |
| C5 | C4 | C1 | H5 | 9.3° | 0.0° |
| C5 | C4 | C3 | H6 | 178.8° | 179.7° |
| O14 | C12 | C6 | C5 | 105.5° | 0.2° |
| O14 | C12 | C6 | O13 | 178.9° | 179.9° |
| O14 | C12 | O13 | H10 | 0.0° | 0.1° |
| C5 | C6 | C12 | O13 | 75.6° | 179.7° |
| C6 | C5 | C8 | O9 | 80.1° | 89.7° |
| C6 | C5 | C8 | O10 | 102.0° | 90.4° |
| C5 | C6 | C7 | H8 | 180.0° | 179.7° |
| C12 | C6 | C5 | C8 | 1.2° | 0.0° |
| C12 | C6 | C7 | H8 | 0.1° | 0.0° |
| C6 | C12 | O13 | H10 | 178.8° | 180.0° |
| C5 | C8 | O9 | O10 | 177.9° | 179.9° |
| C5 | C8 | O10 | H9 | 178.0° | 180.0° |
| O9 | C8 | O10 | H9 | 0.0° | 0.1° |
| H2 | C10 | C9 | H4 | 88.4° | 175.0° |
| H3 | C10 | C9 | H4 | 151.1° | 65.0° |
| H4 | C9 | C1 | H5 | 178.0° | 180.0° |
| H6 | C3 | C2 | H7 | 0.1° | 0.0° |
| H7 | C2 | C7 | H8 | 0.7° | 0.0° |
