J6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C1 | doub | 1.21Å | 1.26Å | |
| O11 | C1 | sing | 1.35Å | 1.26Å | |
| C1 | C2 | sing | 1.49Å | 1.50Å | |
| C2 | C3 | sing | 1.41Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.49Å | |
| C5 | C6 | doub | 1.36Å | 1.36Å | |
| C6 | C7 | sing | 1.47Å | 1.49Å | |
| C8B | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8B | C9B | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8A | sing | 1.40Å | 1.39Å | Aromatic |
| C9B | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8A | C9A | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9A | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.48Å | 1.43Å | |
| O13 | N11 | sing | 1.22Å | 1.22Å | |
| N11 | O14 | doub | 1.22Å | 1.38Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8A | H7 | sing | 1.08Å | 1.08Å | |
| C8B | H8 | sing | 1.08Å | 1.08Å | |
| C9A | H9 | sing | 1.08Å | 1.08Å | |
| C9B | H10 | sing | 1.08Å | 1.08Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C2 | O1 | doub | 1.22Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C1 | O11 | 140.4° | 120.0° |
| O12 | C1 | C2 | 109.9° | 120.0° |
| O11 | C1 | C2 | 109.6° | 120.0° |
| C1 | O11 | H11 | 109.5° | 117.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | O1 | 116.0° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | O1 | 115.3° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8B | 119.9° | 120.2° |
| C6 | C7 | C8A | 120.0° | 120.2° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C7 | C8B | C9B | 120.1° | 119.8° |
| C8B | C7 | C8A | 120.1° | 119.6° |
| C7 | C8B | H8 | 120.0° | 120.1° |
| C8B | C9B | C10 | 119.9° | 120.2° |
| C9B | C8B | H8 | 120.0° | 120.1° |
| C8B | C9B | H10 | 120.1° | 120.0° |
| C7 | C8A | C9A | 119.8° | 119.8° |
| C7 | C8A | H7 | 120.1° | 120.1° |
| C9B | C10 | C9A | 120.1° | 120.4° |
| C9B | C10 | N11 | 120.0° | 119.8° |
| C10 | C9B | H10 | 120.1° | 119.9° |
| C8A | C9A | C10 | 120.0° | 120.2° |
| C9A | C8A | H7 | 120.1° | 120.1° |
| C8A | C9A | H9 | 120.0° | 119.9° |
| C9A | C10 | N11 | 119.9° | 119.8° |
| C10 | C9A | H9 | 120.0° | 119.9° |
| C10 | N11 | O13 | 120.3° | 120.0° |
| C10 | N11 | O14 | 119.8° | 120.0° |
| O13 | N11 | O14 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C1 | O11 | C2 | 179.3° | 179.7° |
| O12 | C1 | C2 | C3 | 118.3° | 0.3° |
| O12 | C1 | O11 | H11 | 0.0° | 0.2° |
| O12 | C1 | C2 | O1 | 27.8° | 179.7° |
| O11 | C1 | C2 | C3 | 62.2° | 180.0° |
| O11 | C1 | C2 | O1 | 151.7° | 0.0° |
| C1 | C2 | C3 | O1 | 146.4° | 180.0° |
| C1 | C2 | C3 | C4 | 32.1° | 180.0° |
| C1 | C2 | C3 | H3 | 147.9° | 0.0° |
| C2 | C1 | O11 | H11 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 163.6° | 180.0° |
| C2 | C3 | C4 | H4 | 16.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 94.9° | 180.0° |
| C3 | C4 | C5 | H5 | 85.1° | 0.0° |
| C4 | C3 | C2 | O1 | 178.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 171.6° | 180.0° |
| C5 | C4 | C3 | H3 | 16.4° | 0.0° |
| C4 | C5 | C6 | H6 | 8.4° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8B | 56.5° | 0.5° |
| C5 | C6 | C7 | C8A | 124.0° | 180.0° |
| C6 | C5 | C4 | H4 | 85.0° | 0.0° |
| C6 | C7 | C8B | C8A | 179.5° | 179.5° |
| C6 | C7 | C8B | C9B | 179.8° | 179.7° |
| C6 | C7 | C8A | C9A | 179.7° | 180.0° |
| C7 | C6 | C5 | H5 | 8.3° | 0.0° |
| C6 | C7 | C8A | H7 | 0.3° | 0.5° |
| C6 | C7 | C8B | H8 | 0.2° | 0.5° |
| C7 | C8B | C9B | H8 | 180.0° | 179.2° |
| C7 | C8B | C9B | C10 | 0.3° | 0.5° |
| C8B | C7 | C8A | C9A | 0.2° | 0.5° |
| C8B | C7 | C6 | H6 | 123.5° | 179.4° |
| C8B | C7 | C8A | H7 | 179.8° | 180.0° |
| C7 | C8B | C9B | H10 | 179.7° | 179.5° |
| C9B | C8B | C7 | C8A | 0.4° | 0.8° |
| C8B | C9B | C10 | H10 | 180.0° | 180.0° |
| C8B | C9B | C10 | C9A | 0.0° | 0.0° |
| C8B | C9B | C10 | N11 | 179.9° | 179.8° |
| C7 | C8A | C9A | H7 | 180.0° | 179.5° |
| C7 | C8A | C9A | C10 | 0.0° | 0.0° |
| C8A | C7 | C6 | H6 | 56.0° | 0.1° |
| C8A | C7 | C8B | H8 | 179.6° | 180.0° |
| C7 | C8A | C9A | H9 | 180.0° | 180.0° |
| C9B | C10 | C9A | C8A | 0.1° | 0.3° |
| C9B | C10 | C9A | N11 | 179.9° | 179.7° |
| C9B | C10 | N11 | O13 | 11.6° | 0.3° |
| C9B | C10 | N11 | O14 | 168.4° | 179.7° |
| C10 | C9B | C8B | H8 | 179.7° | 179.7° |
| C9B | C10 | C9A | H9 | 179.9° | 179.8° |
| C8A | C9A | C10 | H9 | 180.0° | 179.9° |
| C8A | C9A | C10 | N11 | 180.0° | 180.0° |
| C9A | C10 | N11 | O13 | 168.5° | 180.0° |
| C9A | C10 | N11 | O14 | 11.5° | 0.0° |
| C10 | C9A | C8A | H7 | 180.0° | 179.5° |
| C9A | C10 | C9B | H10 | 180.0° | 180.0° |
| C10 | N11 | O13 | O14 | 179.9° | 180.0° |
| N11 | C10 | C9A | H9 | 0.0° | 0.1° |
| N11 | C10 | C9B | H10 | 0.1° | 0.3° |
| H3 | C3 | C4 | H4 | 163.5° | NaN° |
| H3 | C3 | C2 | O1 | 1.5° | 180.0° |
| H4 | C4 | C5 | H5 | 95.0° | 180.0° |
| H5 | C5 | C6 | H6 | 171.7° | 179.9° |
| H7 | C8A | C9A | H9 | 0.0° | 0.4° |
| H8 | C8B | C9B | H10 | 0.3° | 0.3° |
