JW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C34 | sing | 1.36Å | 1.33Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C22 | sing | 1.51Å | 1.53Å | |
| C23 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C22 | sing | 1.47Å | 1.50Å | |
| N1 | C20 | sing | 1.47Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.46Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C33 | H2 | sing | 1.08Å | 1.08Å | |
| C32 | H3 | sing | 1.08Å | 1.08Å | |
| C35 | H4 | sing | 1.08Å | 1.08Å | |
| C36 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C34 | C33 | 118.0° | 120.1° |
| O1 | C34 | C35 | 119.5° | 120.0° |
| C34 | O1 | H1 | 109.5° | 114.0° |
| C34 | C33 | C32 | 120.6° | 120.0° |
| C33 | C34 | C35 | 122.5° | 119.9° |
| C34 | C33 | H2 | 119.7° | 120.1° |
| C33 | C32 | C31 | 118.7° | 120.0° |
| C32 | C33 | H2 | 119.7° | 120.0° |
| C33 | C32 | H3 | 120.6° | 120.0° |
| C34 | C35 | C36 | 117.0° | 119.9° |
| C34 | C35 | H4 | 121.5° | 120.0° |
| C32 | C31 | C36 | 119.9° | 120.1° |
| C32 | C31 | C22 | 120.5° | 120.0° |
| C31 | C32 | H3 | 120.6° | 120.0° |
| C35 | C36 | C31 | 121.3° | 120.1° |
| C36 | C35 | H4 | 121.5° | 120.1° |
| C35 | C36 | H5 | 119.4° | 119.9° |
| C36 | C31 | C22 | 119.6° | 119.9° |
| C31 | C36 | H5 | 119.3° | 120.0° |
| C31 | C22 | N1 | 117.8° | 109.5° |
| C31 | C22 | H6 | 107.4° | 109.5° |
| C31 | C22 | H7 | 107.4° | 109.5° |
| C23 | N1 | C22 | 107.5° | 111.0° |
| C23 | N1 | C20 | 114.2° | 111.0° |
| N1 | C23 | H9 | 109.5° | 109.5° |
| N1 | C23 | H10 | 109.5° | 109.4° |
| N1 | C23 | H11 | 109.5° | 109.5° |
| C22 | N1 | C20 | 115.0° | 111.0° |
| N1 | C22 | H6 | 107.3° | 109.5° |
| N1 | C22 | H7 | 107.3° | 109.4° |
| N1 | C20 | C21 | 115.1° | 109.5° |
| N1 | C20 | C5 | 114.4° | 109.4° |
| N1 | C20 | H12 | 107.7° | 109.4° |
| C21 | C20 | C5 | 103.1° | 109.5° |
| C21 | C20 | H12 | 107.9° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.4° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C5 | C4 | 120.0° | 120.2° |
| C20 | C5 | C6 | 120.8° | 120.2° |
| C5 | C20 | H12 | 108.3° | 109.5° |
| C4 | C5 | C6 | 119.2° | 119.7° |
| C5 | C4 | C3 | 120.5° | 121.0° |
| C5 | C4 | H16 | 119.8° | 119.5° |
| C5 | C6 | C11 | 124.2° | 121.3° |
| C5 | C6 | C1 | 117.3° | 119.3° |
| C4 | C3 | C2 | 122.4° | 121.0° |
| C3 | C4 | H16 | 119.7° | 119.5° |
| C4 | C3 | H17 | 118.8° | 119.5° |
| C6 | C11 | C12 | 121.3° | 119.7° |
| C11 | C6 | C1 | 118.5° | 119.3° |
| C6 | C11 | H22 | 119.4° | 120.2° |
| C11 | C12 | C13 | 120.6° | 121.0° |
| C11 | C12 | H21 | 119.7° | 119.5° |
| C12 | C11 | H22 | 119.4° | 120.2° |
| C6 | C1 | C2 | 120.1° | 119.3° |
| C6 | C1 | C14 | 118.2° | 119.4° |
| C3 | C2 | C1 | 120.4° | 119.7° |
| C2 | C3 | H17 | 118.8° | 119.5° |
| C3 | C2 | H18 | 119.8° | 120.2° |
| C12 | C13 | C14 | 120.1° | 121.0° |
| C12 | C13 | H20 | 119.9° | 119.5° |
| C13 | C12 | H21 | 119.7° | 119.5° |
| C2 | C1 | C14 | 121.7° | 121.3° |
| C1 | C2 | H18 | 119.8° | 120.2° |
| C1 | C14 | C13 | 121.3° | 119.6° |
| C1 | C14 | H19 | 119.3° | 120.2° |
| C13 | C14 | H19 | 119.4° | 120.2° |
| C14 | C13 | H20 | 119.9° | 119.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.4° | 109.5° |
| H9 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C34 | C33 | C35 | 180.0° | 179.7° |
| O1 | C34 | C33 | C32 | 180.0° | 180.0° |
| O1 | C34 | C35 | C36 | 180.0° | 180.0° |
| O1 | C34 | C33 | H2 | 0.0° | 0.0° |
| O1 | C34 | C35 | H4 | 0.0° | 0.1° |
| C34 | C33 | C32 | H2 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 0.9° | 0.0° |
| C33 | C34 | C35 | C36 | 0.0° | 0.2° |
| C33 | C34 | O1 | H1 | 180.0° | 89.7° |
| C34 | C33 | C32 | H3 | 179.1° | 180.0° |
| C33 | C34 | C35 | H4 | 180.0° | 179.7° |
| C32 | C33 | C34 | C35 | 0.1° | 0.3° |
| C33 | C32 | C31 | H3 | 180.0° | 180.0° |
| C33 | C32 | C31 | C36 | 1.9° | 0.3° |
| C33 | C32 | C31 | C22 | 178.8° | 180.0° |
| C34 | C35 | C36 | H4 | 180.0° | 179.9° |
| C34 | C35 | C36 | C31 | 1.0° | 0.1° |
| C35 | C34 | O1 | H1 | 0.0° | 90.0° |
| C35 | C34 | C33 | H2 | 179.9° | 179.8° |
| C34 | C35 | C36 | H5 | 179.0° | 180.0° |
| C32 | C31 | C36 | C35 | 2.0° | 0.3° |
| C32 | C31 | C36 | C22 | 176.9° | 179.7° |
| C32 | C31 | C22 | N1 | 78.5° | 90.0° |
| C31 | C32 | C33 | H2 | 179.1° | 180.0° |
| C32 | C31 | C36 | H5 | 178.0° | 179.7° |
| C32 | C31 | C22 | H6 | 42.7° | 150.0° |
| C32 | C31 | C22 | H7 | 160.3° | 30.0° |
| C35 | C36 | C31 | H5 | 180.0° | 180.0° |
| C35 | C36 | C31 | C22 | 178.9° | 180.0° |
| C36 | C31 | C22 | N1 | 104.6° | 89.7° |
| C36 | C31 | C32 | H3 | 178.1° | 179.7° |
| C31 | C36 | C35 | H4 | 179.0° | 180.0° |
| C36 | C31 | C22 | H6 | 134.2° | 30.3° |
| C36 | C31 | C22 | H7 | 16.6° | 150.3° |
| C31 | C22 | N1 | C23 | 59.1° | 66.1° |
| C31 | C22 | N1 | H6 | 121.2° | 120.0° |
| C31 | C22 | N1 | H7 | 121.2° | 120.0° |
| C31 | C22 | N1 | C20 | 172.5° | 170.0° |
| C22 | C31 | C32 | H3 | 1.2° | 0.0° |
| C22 | C31 | C36 | H5 | 1.1° | 0.0° |
| C31 | C22 | H6 | H7 | 116.2° | 120.0° |
| C23 | N1 | C22 | C20 | 128.4° | 123.9° |
| C23 | N1 | C20 | C21 | 73.7° | 49.1° |
| C23 | N1 | C20 | C5 | 167.1° | 169.1° |
| C23 | N1 | C22 | H6 | 62.1° | 54.0° |
| C23 | N1 | C22 | H7 | 179.7° | 174.0° |
| N1 | C23 | H9 | H10 | 120.0° | 120.0° |
| N1 | C23 | H9 | H11 | 120.0° | 120.0° |
| N1 | C23 | H10 | H11 | 120.0° | 120.0° |
| C23 | N1 | C20 | H12 | 46.7° | 70.9° |
| C22 | N1 | C20 | C21 | 161.4° | 173.0° |
| C22 | N1 | C20 | C5 | 42.2° | 67.0° |
| N1 | C22 | H6 | H7 | 116.2° | 120.0° |
| C22 | N1 | C23 | H9 | 180.0° | 66.1° |
| C22 | N1 | C23 | H10 | 60.0° | 174.0° |
| C22 | N1 | C23 | H11 | 60.0° | 54.0° |
| C22 | N1 | C20 | H12 | 78.3° | 53.0° |
| N1 | C20 | C21 | C5 | 125.3° | 120.0° |
| N1 | C20 | C21 | H12 | 120.3° | 120.0° |
| N1 | C20 | C5 | H12 | 120.1° | 119.9° |
| N1 | C20 | C5 | C4 | 64.1° | 26.8° |
| N1 | C20 | C5 | C6 | 116.6° | 153.5° |
| C20 | N1 | C22 | H6 | 66.3° | 70.0° |
| C20 | N1 | C22 | H7 | 51.3° | 50.0° |
| C20 | N1 | C23 | H9 | 51.2° | 57.9° |
| C20 | N1 | C23 | H10 | 171.1° | 62.1° |
| C20 | N1 | C23 | H11 | 68.8° | 177.9° |
| N1 | C20 | C21 | H13 | 180.0° | 180.0° |
| N1 | C20 | C21 | H14 | 60.0° | 60.0° |
| N1 | C20 | C21 | H15 | 60.0° | 60.0° |
| C21 | C20 | C5 | H12 | 114.1° | 120.1° |
| C21 | C20 | C5 | C4 | 61.6° | 93.2° |
| C21 | C20 | C5 | C6 | 117.7° | 86.5° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C20 | C21 | H13 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C20 | C5 | C4 | C6 | 179.3° | 179.7° |
| C20 | C5 | C4 | C3 | 179.1° | 180.0° |
| C20 | C5 | C6 | C11 | 1.4° | 0.0° |
| C20 | C5 | C6 | C1 | 179.3° | 179.7° |
| C5 | C20 | C21 | H13 | 54.7° | 60.1° |
| C5 | C20 | C21 | H14 | 65.3° | 60.0° |
| C5 | C20 | C21 | H15 | 174.7° | 180.0° |
| C20 | C5 | C4 | H16 | 0.9° | 0.1° |
| C5 | C4 | C3 | H16 | 180.0° | 179.9° |
| C4 | C5 | C6 | C11 | 179.3° | 179.7° |
| C4 | C5 | C6 | C1 | 1.4° | 0.6° |
| C5 | C4 | C3 | C2 | 1.6° | 0.0° |
| C4 | C5 | C20 | H12 | 175.7° | 146.8° |
| C5 | C4 | C3 | H17 | 178.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C11 | C1 | 177.9° | 179.8° |
| C5 | C6 | C11 | C12 | 178.3° | 179.1° |
| C5 | C6 | C1 | C2 | 1.6° | 0.5° |
| C5 | C6 | C1 | C14 | 177.7° | 179.7° |
| C6 | C5 | C20 | H12 | 3.6° | 33.5° |
| C6 | C5 | C4 | H16 | 179.8° | 179.8° |
| C5 | C6 | C11 | H22 | 1.7° | 0.0° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C4 | C3 | C2 | H18 | 178.6° | 180.0° |
| C6 | C11 | C12 | H22 | 180.0° | 179.1° |
| C6 | C11 | C12 | C13 | 0.7° | 0.9° |
| C11 | C6 | C1 | C2 | 179.6° | 179.7° |
| C11 | C6 | C1 | C14 | 0.4° | 0.1° |
| C6 | C11 | C12 | H21 | 179.3° | 179.7° |
| C12 | C11 | C6 | C1 | 0.4° | 0.6° |
| C11 | C12 | C13 | H21 | 180.0° | 179.4° |
| C11 | C12 | C13 | C14 | 0.2° | 0.6° |
| C11 | C12 | C13 | H20 | 179.8° | 179.5° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | C14 | 179.2° | 179.8° |
| C6 | C1 | C14 | C13 | 0.9° | 0.2° |
| C6 | C1 | C2 | H18 | 179.7° | 179.8° |
| C6 | C1 | C14 | H19 | 179.1° | 179.8° |
| C1 | C6 | C11 | H22 | 179.6° | 179.7° |
| C3 | C2 | C1 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | C14 | 179.0° | 180.0° |
| C2 | C3 | C4 | H16 | 178.4° | 180.0° |
| C12 | C13 | C14 | C1 | 0.6° | 0.1° |
| C12 | C13 | C14 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | H19 | 179.4° | 180.0° |
| C13 | C12 | C11 | H22 | 179.3° | 180.0° |
| C2 | C1 | C14 | C13 | 179.9° | 180.0° |
| C1 | C2 | C3 | H17 | 178.6° | 180.0° |
| C2 | C1 | C14 | H19 | 0.1° | 0.0° |
| C1 | C14 | C13 | H19 | 180.0° | 179.9° |
| C14 | C1 | C2 | H18 | 1.1° | 0.0° |
| C1 | C14 | C13 | H20 | 179.4° | 179.9° |
| C14 | C13 | C12 | H21 | 179.8° | 179.9° |
| H2 | C33 | C32 | H3 | 0.9° | 0.1° |
| H4 | C35 | C36 | H5 | 1.0° | 0.1° |
| H9 | C23 | H10 | H11 | 120.0° | 120.0° |
| H12 | C20 | C21 | H13 | 59.7° | 60.0° |
| H12 | C20 | C21 | H14 | 179.7° | 179.9° |
| H12 | C20 | C21 | H15 | 60.3° | 60.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C4 | C3 | H17 | 1.6° | 0.1° |
| H17 | C3 | C2 | H18 | 1.4° | 0.0° |
| H19 | C14 | C13 | H20 | 0.6° | 0.1° |
| H20 | C13 | C12 | H21 | 0.2° | 0.1° |
| H21 | C12 | C11 | H22 | 0.7° | 0.6° |
