JW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | O18 | sing | 1.34Å | 1.39Å | Aromatic |
| C17 | C13 | doub | 1.35Å | 1.41Å | Aromatic |
| O18 | C13 | sing | 1.34Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.46Å | 1.47Å | |
| N11 | C10 | sing | 1.35Å | 1.37Å | |
| O19 | C10 | doub | 1.22Å | 1.24Å | |
| C10 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| O8 | B7 | sing | 1.42Å | 1.50Å | |
| C4 | B7 | sing | 1.57Å | 1.58Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| B7 | O9 | sing | 1.42Å | 1.50Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| O9 | H2 | sing | 0.97Å | 0.95Å | |
| O8 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 108.2° | 106.9° |
| C16 | C15 | O18 | 107.6° | 108.4° |
| C16 | C15 | H8 | 126.2° | 125.8° |
| C15 | C16 | H9 | 125.9° | 126.6° |
| C16 | C17 | C13 | 108.9° | 106.8° |
| C17 | C16 | H9 | 125.9° | 126.5° |
| C16 | C17 | H10 | 125.5° | 126.6° |
| C15 | O18 | C13 | 109.4° | 109.4° |
| O18 | C15 | H8 | 126.2° | 125.8° |
| C17 | C13 | O18 | 105.9° | 108.5° |
| C17 | C13 | C12 | 120.2° | 125.8° |
| C13 | C17 | H10 | 125.5° | 126.6° |
| O18 | C13 | C12 | 121.0° | 125.8° |
| C13 | C12 | N11 | 123.3° | 109.5° |
| C13 | C12 | H7 | 105.9° | 109.5° |
| C13 | C12 | H12 | 105.9° | 109.5° |
| C12 | N11 | C10 | 120.1° | 120.0° |
| N11 | C12 | H7 | 105.9° | 109.5° |
| C12 | N11 | H11 | 120.0° | 120.0° |
| N11 | C12 | H12 | 105.9° | 109.5° |
| N11 | C10 | O19 | 123.9° | 120.0° |
| N11 | C10 | C6 | 126.0° | 120.0° |
| C10 | N11 | H11 | 119.9° | 120.0° |
| O19 | C10 | C6 | 109.9° | 120.0° |
| C10 | C6 | C5 | 119.3° | 120.1° |
| C10 | C6 | C1 | 119.3° | 120.1° |
| C5 | C6 | C1 | 121.2° | 119.8° |
| C6 | C5 | C4 | 123.3° | 119.7° |
| C6 | C5 | H1 | 118.4° | 120.1° |
| C6 | C1 | C2 | 115.2° | 120.1° |
| C6 | C1 | H6 | 122.4° | 119.9° |
| C5 | C4 | B7 | 125.7° | 120.0° |
| C5 | C4 | C3 | 114.1° | 119.9° |
| C4 | C5 | H1 | 118.4° | 120.2° |
| C1 | C2 | C3 | 124.0° | 120.3° |
| C1 | C2 | H5 | 118.0° | 119.8° |
| C2 | C1 | H6 | 122.4° | 120.0° |
| O8 | B7 | C4 | 117.2° | 120.0° |
| O8 | B7 | O9 | 113.9° | 120.0° |
| B7 | O8 | H3 | 109.5° | 114.0° |
| B7 | C4 | C3 | 120.2° | 120.1° |
| C4 | B7 | O9 | 113.0° | 120.0° |
| C4 | C3 | C2 | 122.2° | 120.2° |
| C4 | C3 | H4 | 118.9° | 119.9° |
| C2 | C3 | H4 | 118.9° | 119.9° |
| C3 | C2 | H5 | 118.0° | 119.9° |
| B7 | O9 | H2 | 109.5° | 114.0° |
| H7 | C12 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H9 | 180.0° | 179.7° |
| C16 | C15 | O18 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C13 | 0.7° | 0.4° |
| C16 | C15 | O18 | C13 | 0.7° | 0.0° |
| C15 | C16 | C17 | H10 | 179.3° | 179.9° |
| C17 | C16 | C15 | O18 | 0.0° | 0.2° |
| C16 | C17 | C13 | H10 | 180.0° | 179.5° |
| C16 | C17 | C13 | O18 | 1.1° | 0.4° |
| C16 | C17 | C13 | C12 | 140.6° | 179.9° |
| C17 | C16 | C15 | H8 | 180.0° | 179.7° |
| C15 | O18 | C13 | C17 | 1.1° | 0.3° |
| C15 | O18 | C13 | C12 | 140.2° | 180.0° |
| O18 | C15 | C16 | H9 | 180.0° | 180.0° |
| C17 | C13 | O18 | C12 | 141.3° | 179.7° |
| C17 | C13 | C12 | N11 | 116.6° | 89.7° |
| C17 | C13 | C12 | H7 | 121.6° | 30.4° |
| C13 | C17 | C16 | H9 | 179.3° | 179.9° |
| C17 | C13 | C12 | H12 | 5.4° | 150.3° |
| O18 | C13 | C12 | N11 | 107.5° | 90.0° |
| O18 | C13 | C12 | H7 | 14.4° | 150.0° |
| C13 | O18 | C15 | H8 | 179.3° | 180.0° |
| O18 | C13 | C17 | H10 | 178.9° | 180.0° |
| O18 | C13 | C12 | H12 | 130.6° | 30.1° |
| C13 | C12 | N11 | H7 | 121.9° | 120.0° |
| C13 | C12 | N11 | H12 | 121.9° | 120.0° |
| C13 | C12 | N11 | C10 | 167.0° | 180.0° |
| C13 | C12 | H7 | H12 | 113.8° | 120.0° |
| C12 | C13 | C17 | H10 | 39.4° | 0.3° |
| C13 | C12 | N11 | H11 | 13.0° | 0.1° |
| C12 | N11 | C10 | H11 | 180.0° | 180.0° |
| C12 | N11 | C10 | O19 | 3.5° | 0.0° |
| C12 | N11 | C10 | C6 | 176.9° | 179.8° |
| N11 | C12 | H7 | H12 | 113.8° | 120.0° |
| N11 | C10 | O19 | C6 | 174.4° | 179.8° |
| N11 | C10 | C6 | C5 | 164.9° | 179.7° |
| N11 | C10 | C6 | C1 | 20.1° | 0.1° |
| C10 | N11 | C12 | H7 | 45.1° | 60.0° |
| C10 | N11 | C12 | H12 | 71.1° | 60.0° |
| O19 | C10 | C6 | C5 | 20.9° | 0.1° |
| O19 | C10 | C6 | C1 | 154.1° | 179.7° |
| O19 | C10 | N11 | H11 | 176.5° | 180.0° |
| C10 | C6 | C5 | C1 | 174.9° | 179.6° |
| C10 | C6 | C5 | C4 | 177.8° | 180.0° |
| C10 | C6 | C1 | C2 | 176.6° | 179.8° |
| C10 | C6 | C5 | H1 | 2.2° | 0.1° |
| C10 | C6 | C1 | H6 | 3.4° | 0.1° |
| C6 | C10 | N11 | H11 | 3.1° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 1.7° | 0.6° |
| C6 | C5 | C4 | B7 | 178.4° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C5 | C6 | C1 | H6 | 178.3° | 179.7° |
| C1 | C6 | C5 | C4 | 2.9° | 0.3° |
| C6 | C1 | C2 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.1° | 0.5° |
| C1 | C6 | C5 | H1 | 177.1° | 179.8° |
| C6 | C1 | C2 | H5 | 178.9° | 179.7° |
| C5 | C4 | B7 | O8 | 23.6° | 180.0° |
| C5 | C4 | B7 | C3 | 177.1° | 180.0° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C5 | C4 | B7 | O9 | 159.0° | 0.0° |
| C5 | C4 | C3 | H4 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 2.9° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | H4 | 177.1° | 179.8° |
| O8 | B7 | C4 | O9 | 135.3° | 180.0° |
| O8 | B7 | C4 | C3 | 153.5° | 0.0° |
| O8 | B7 | O9 | H2 | 180.0° | 0.0° |
| B7 | C4 | C3 | C2 | 175.9° | 180.0° |
| B7 | C4 | C5 | H1 | 1.6° | 0.1° |
| C4 | B7 | O9 | H2 | 43.2° | 180.0° |
| C4 | B7 | O8 | H3 | 180.0° | 180.0° |
| B7 | C4 | C3 | H4 | 4.2° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | B7 | O9 | 18.2° | 180.0° |
| C3 | C4 | C5 | H1 | 178.9° | 179.9° |
| C4 | C3 | C2 | H5 | 177.1° | 180.0° |
| C3 | C2 | C1 | H6 | 179.0° | 179.7° |
| O9 | B7 | O8 | H3 | 45.0° | 0.0° |
| H4 | C3 | C2 | H5 | 2.9° | 0.0° |
| H5 | C2 | C1 | H6 | 1.1° | 0.0° |
| H7 | C12 | N11 | H11 | 134.8° | 120.0° |
| H8 | C15 | C16 | H9 | 0.0° | 0.0° |
| H9 | C16 | C17 | H10 | 0.7° | 0.3° |
| H11 | N11 | C12 | H12 | 108.9° | 120.0° |
