JW1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C16 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | O12 | sing | 1.45Å | 1.43Å | |
| O12 | C11 | sing | 1.35Å | 1.39Å | |
| C11 | O17 | doub | 1.22Å | 1.22Å | |
| C11 | N10 | sing | 1.35Å | 1.30Å | |
| N10 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.35Å | Aromatic |
| O9 | B7 | sing | 1.42Å | 1.50Å | |
| C4 | B7 | sing | 1.57Å | 1.59Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| B7 | O8 | sing | 1.42Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| O8 | H5 | sing | 0.97Å | 0.95Å | |
| O9 | H6 | sing | 0.97Å | 0.95Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C16 | 113.4° | 109.5° |
| C15 | C13 | C14 | 112.8° | 109.5° |
| C15 | C13 | O12 | 100.0° | 109.4° |
| C13 | C15 | H11 | 109.5° | 109.5° |
| C13 | C15 | H12 | 109.5° | 109.5° |
| C13 | C15 | H13 | 109.5° | 109.5° |
| C16 | C13 | C14 | 109.4° | 109.5° |
| C16 | C13 | O12 | 110.6° | 109.5° |
| C13 | C16 | H14 | 109.5° | 109.5° |
| C13 | C16 | H15 | 109.5° | 109.5° |
| C13 | C16 | H16 | 109.5° | 109.4° |
| C14 | C13 | O12 | 110.2° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.4° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | O12 | C11 | 123.5° | 117.0° |
| O12 | C11 | O17 | 122.4° | 120.0° |
| O12 | C11 | N10 | 110.5° | 120.0° |
| O17 | C11 | N10 | 126.9° | 120.0° |
| C11 | N10 | C6 | 123.8° | 120.0° |
| C11 | N10 | H7 | 118.1° | 120.0° |
| N10 | C6 | C5 | 118.1° | 120.0° |
| N10 | C6 | C1 | 126.9° | 120.0° |
| C6 | N10 | H7 | 118.1° | 120.0° |
| C5 | C6 | C1 | 115.0° | 120.0° |
| C6 | C5 | C4 | 126.7° | 119.8° |
| C6 | C5 | H4 | 116.6° | 120.1° |
| C6 | C1 | C2 | 120.8° | 120.2° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C5 | C4 | B7 | 124.5° | 120.1° |
| C5 | C4 | C3 | 114.5° | 119.8° |
| C4 | C5 | H4 | 116.7° | 120.1° |
| C1 | C2 | C3 | 123.8° | 120.2° |
| C2 | C1 | H1 | 119.6° | 119.9° |
| C1 | C2 | H2 | 118.1° | 119.9° |
| O9 | B7 | C4 | 111.3° | 120.0° |
| O9 | B7 | O8 | 110.1° | 120.0° |
| B7 | O9 | H6 | 109.5° | 114.1° |
| B7 | C4 | C3 | 120.8° | 120.1° |
| C4 | B7 | O8 | 109.1° | 120.0° |
| C4 | C3 | C2 | 118.7° | 120.0° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C3 | C2 | H2 | 118.1° | 119.9° |
| C2 | C3 | H3 | 120.7° | 120.0° |
| B7 | O8 | H5 | 109.5° | 114.0° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H8 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C16 | C14 | 127.0° | 120.0° |
| C15 | C13 | C16 | O12 | 111.5° | 120.0° |
| C15 | C13 | C14 | O12 | 110.9° | 120.0° |
| C15 | C13 | O12 | C11 | 177.1° | 60.1° |
| C15 | C13 | C14 | H8 | 180.0° | 180.0° |
| C15 | C13 | C14 | H9 | 60.0° | 60.1° |
| C15 | C13 | C14 | H10 | 60.0° | 60.0° |
| C13 | C15 | H11 | H12 | 120.0° | 120.0° |
| C13 | C15 | H11 | H13 | 120.0° | 120.0° |
| C13 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C13 | C16 | H14 | 180.0° | 60.0° |
| C15 | C13 | C16 | H15 | 60.0° | 60.0° |
| C15 | C13 | C16 | H16 | 60.0° | 180.0° |
| C16 | C13 | C14 | O12 | 121.8° | 120.1° |
| C16 | C13 | O12 | C11 | 63.0° | 60.0° |
| C16 | C13 | C14 | H8 | 52.7° | 60.1° |
| C16 | C13 | C14 | H9 | 67.3° | 180.0° |
| C16 | C13 | C14 | H10 | 172.7° | 59.9° |
| C16 | C13 | C15 | H11 | 180.0° | 60.0° |
| C16 | C13 | C15 | H12 | 60.0° | 180.0° |
| C16 | C13 | C15 | H13 | 60.0° | 60.0° |
| C13 | C16 | H14 | H15 | 120.0° | 120.0° |
| C13 | C16 | H14 | H16 | 120.0° | 120.0° |
| C13 | C16 | H15 | H16 | 120.0° | 120.0° |
| C14 | C13 | O12 | C11 | 58.1° | 180.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.1° |
| C14 | C13 | C15 | H11 | 54.9° | 60.0° |
| C14 | C13 | C15 | H12 | 65.1° | 60.0° |
| C14 | C13 | C15 | H13 | 174.9° | 180.0° |
| C14 | C13 | C16 | H14 | 53.0° | 60.0° |
| C14 | C13 | C16 | H15 | 173.0° | 180.0° |
| C14 | C13 | C16 | H16 | 67.0° | 60.1° |
| C13 | O12 | C11 | O17 | 2.4° | 0.1° |
| C13 | O12 | C11 | N10 | 172.7° | 180.0° |
| O12 | C13 | C14 | H8 | 69.1° | 60.0° |
| O12 | C13 | C14 | H9 | 170.9° | 59.9° |
| O12 | C13 | C14 | H10 | 50.9° | 180.0° |
| O12 | C13 | C15 | H11 | 62.2° | 180.0° |
| O12 | C13 | C15 | H12 | 177.8° | 60.0° |
| O12 | C13 | C15 | H13 | 57.8° | 60.0° |
| O12 | C13 | C16 | H14 | 68.5° | 180.0° |
| O12 | C13 | C16 | H15 | 51.5° | 60.0° |
| O12 | C13 | C16 | H16 | 171.4° | 60.0° |
| O12 | C11 | O17 | N10 | 174.3° | 180.0° |
| O12 | C11 | N10 | C6 | 178.1° | 175.3° |
| O12 | C11 | N10 | H7 | 1.9° | 4.7° |
| O17 | C11 | N10 | C6 | 7.0° | 4.7° |
| O17 | C11 | N10 | H7 | 173.0° | 175.4° |
| C11 | N10 | C6 | H7 | 180.0° | 180.0° |
| C11 | N10 | C6 | C5 | 160.0° | 145.0° |
| C11 | N10 | C6 | C1 | 22.6° | 35.6° |
| N10 | C6 | C5 | C1 | 177.7° | 179.4° |
| N10 | C6 | C5 | C4 | 176.9° | 180.0° |
| N10 | C6 | C1 | C2 | 175.8° | 180.0° |
| N10 | C6 | C1 | H1 | 4.2° | 0.2° |
| N10 | C6 | C5 | H4 | 3.1° | 0.2° |
| C6 | C5 | C4 | H4 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 6.7° | 0.6° |
| C6 | C5 | C4 | B7 | 178.4° | 179.7° |
| C6 | C5 | C4 | C3 | 3.8° | 0.2° |
| C5 | C6 | C1 | H1 | 173.3° | 179.6° |
| C5 | C6 | N10 | H7 | 20.0° | 35.0° |
| C1 | C6 | C5 | C4 | 5.4° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 7.2° | 0.3° |
| C6 | C1 | C2 | H2 | 172.8° | 179.7° |
| C1 | C6 | C5 | H4 | 174.6° | 179.7° |
| C1 | C6 | N10 | H7 | 157.4° | 144.4° |
| C5 | C4 | B7 | O9 | 20.4° | 0.0° |
| C5 | C4 | B7 | C3 | 174.3° | 180.0° |
| C5 | C4 | C3 | C2 | 3.3° | 0.1° |
| C5 | C4 | B7 | O8 | 142.2° | 180.0° |
| C5 | C4 | C3 | H3 | 176.7° | 180.0° |
| C1 | C2 | C3 | C4 | 5.3° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 174.7° | 180.0° |
| O9 | B7 | C4 | O8 | 121.7° | 180.0° |
| O9 | B7 | C4 | C3 | 153.8° | 180.0° |
| O9 | B7 | O8 | H5 | 180.0° | 0.0° |
| B7 | C4 | C3 | C2 | 178.1° | 180.0° |
| B7 | C4 | C3 | H3 | 1.9° | 0.0° |
| B7 | C4 | C5 | H4 | 1.6° | 0.1° |
| C4 | B7 | O8 | H5 | 57.6° | 180.0° |
| C4 | B7 | O9 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | B7 | O8 | 32.1° | 0.0° |
| C4 | C3 | C2 | H2 | 174.7° | 180.0° |
| C3 | C4 | C5 | H4 | 176.2° | 180.0° |
| C3 | C2 | C1 | H1 | 172.8° | 179.9° |
| O8 | B7 | O9 | H6 | 58.9° | 0.0° |
| H1 | C1 | C2 | H2 | 7.2° | 0.1° |
| H2 | C2 | C3 | H3 | 5.3° | 0.0° |
| H8 | C14 | H9 | H10 | 119.9° | 120.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
