W4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C7 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C2 | sing | 1.43Å | 1.42Å | |
| C5 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| O | H20 | sing | 0.97Å | 0.95Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| N | H23 | sing | 1.01Å | 1.00Å | |
| N | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 111.3° | 109.5° |
| C11 | C12 | C7 | 112.2° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C11 | C12 | H16 | 108.8° | 109.5° |
| C11 | C12 | H17 | 108.8° | 109.5° |
| C11 | C10 | C9 | 110.6° | 109.5° |
| C11 | C10 | H12 | 109.2° | 109.5° |
| C11 | C10 | H13 | 109.2° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C12 | C7 | C6 | 111.0° | 109.5° |
| C12 | C7 | C8 | 109.4° | 109.4° |
| C12 | C7 | H7 | 108.4° | 109.4° |
| C7 | C12 | H16 | 108.8° | 109.4° |
| C7 | C12 | H17 | 108.8° | 109.4° |
| C10 | C9 | C8 | 111.4° | 109.4° |
| C10 | C9 | H10 | 109.0° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C9 | C10 | H12 | 109.2° | 109.4° |
| C9 | C10 | H13 | 109.2° | 109.4° |
| N | C | C1 | 114.1° | 109.4° |
| N | C | H21 | 108.3° | 109.5° |
| N | C | H22 | 108.3° | 109.5° |
| C | N | H23 | 109.5° | 111.1° |
| C | N | H24 | 109.5° | 111.0° |
| C | C1 | C2 | 113.6° | 109.4° |
| C | C1 | H1 | 108.5° | 109.5° |
| C | C1 | H2 | 108.5° | 109.5° |
| C1 | C | H21 | 108.3° | 109.5° |
| C1 | C | H22 | 108.3° | 109.5° |
| C6 | C7 | C8 | 111.1° | 109.5° |
| C7 | C6 | O1 | 107.8° | 109.5° |
| C7 | C6 | H5 | 109.9° | 109.4° |
| C7 | C6 | H6 | 109.9° | 109.5° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C7 | C8 | C9 | 112.5° | 109.5° |
| C8 | C7 | H7 | 108.4° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.5° |
| C7 | C8 | H9 | 108.7° | 109.4° |
| C6 | O1 | C5 | 118.8° | 117.0° |
| O1 | C6 | H5 | 109.9° | 109.5° |
| O1 | C6 | H6 | 109.9° | 109.5° |
| C1 | C2 | O | 108.8° | 109.4° |
| C1 | C2 | C3 | 115.7° | 109.5° |
| C2 | C1 | H1 | 108.4° | 109.4° |
| C2 | C1 | H2 | 108.4° | 109.5° |
| C1 | C2 | H3 | 106.7° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| C9 | C8 | H9 | 108.7° | 109.5° |
| C8 | C9 | H10 | 109.0° | 109.4° |
| C8 | C9 | H11 | 109.0° | 109.5° |
| O1 | C5 | C4 | 124.1° | 120.0° |
| O1 | C5 | C13 | 116.9° | 120.1° |
| C5 | C4 | C3 | 120.5° | 119.9° |
| C4 | C5 | C13 | 118.9° | 119.9° |
| C5 | C4 | H4 | 119.8° | 120.1° |
| C4 | C3 | C2 | 121.1° | 119.9° |
| C4 | C3 | C15 | 118.9° | 120.1° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| O | C2 | C3 | 110.6° | 109.5° |
| O | C2 | H3 | 107.9° | 109.4° |
| C2 | O | H20 | 109.5° | 114.0° |
| C5 | C13 | F | 118.5° | 120.0° |
| C5 | C13 | C14 | 121.9° | 119.9° |
| C2 | C3 | C15 | 120.0° | 120.0° |
| C3 | C2 | H3 | 106.8° | 109.5° |
| C3 | C15 | C14 | 121.2° | 120.1° |
| C3 | C15 | H19 | 119.4° | 119.9° |
| F | C13 | C14 | 119.6° | 120.1° |
| C13 | C14 | C15 | 118.7° | 120.0° |
| C13 | C14 | H18 | 120.6° | 120.0° |
| C15 | C14 | H18 | 120.6° | 120.0° |
| C14 | C15 | H19 | 119.4° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H23 | N | H24 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H14 | 120.3° | 120.0° |
| C12 | C11 | C10 | H15 | 120.3° | 120.0° |
| C11 | C12 | C7 | H16 | 120.4° | 120.0° |
| C11 | C12 | C7 | H17 | 120.4° | 120.0° |
| C12 | C11 | C10 | C9 | 55.8° | 60.0° |
| C11 | C12 | C7 | C6 | 177.9° | 180.0° |
| C11 | C12 | C7 | C8 | 54.9° | 60.0° |
| C11 | C12 | C7 | H7 | 63.1° | 60.0° |
| C12 | C11 | C10 | H12 | 64.3° | 180.0° |
| C12 | C11 | C10 | H13 | 176.0° | 60.0° |
| C12 | C11 | H14 | H15 | 119.2° | 120.0° |
| C11 | C12 | H16 | H17 | 118.8° | 120.0° |
| C10 | C11 | C12 | C7 | 56.6° | 60.0° |
| C11 | C10 | C9 | H12 | 120.2° | 120.0° |
| C11 | C10 | C9 | H13 | 120.2° | 120.0° |
| C11 | C10 | C9 | C8 | 55.3° | 60.0° |
| C11 | C10 | C9 | H10 | 175.6° | 60.0° |
| C11 | C10 | C9 | H11 | 65.0° | 180.0° |
| C11 | C10 | H12 | H13 | 119.5° | 120.0° |
| C10 | C11 | H14 | H15 | 119.2° | 120.0° |
| C10 | C11 | C12 | H16 | 177.0° | 60.0° |
| C10 | C11 | C12 | H17 | 63.8° | 180.0° |
| C12 | C7 | C6 | C8 | 122.0° | 120.0° |
| C12 | C7 | C6 | H7 | 119.0° | 120.0° |
| C12 | C7 | C8 | H7 | 117.9° | 119.9° |
| C12 | C7 | C6 | O1 | 135.1° | 65.0° |
| C12 | C7 | C8 | C9 | 54.5° | 60.0° |
| C12 | C7 | C6 | H5 | 15.4° | 55.0° |
| C12 | C7 | C6 | H6 | 105.1° | 175.0° |
| C12 | C7 | C8 | H8 | 174.9° | 180.0° |
| C12 | C7 | C8 | H9 | 66.0° | 60.1° |
| C7 | C12 | C11 | H14 | 176.8° | 60.0° |
| C7 | C12 | C11 | H15 | 63.7° | 180.0° |
| C7 | C12 | H16 | H17 | 118.7° | 119.9° |
| C10 | C9 | C8 | C7 | 55.7° | 60.0° |
| C10 | C9 | C8 | H10 | 120.3° | 120.0° |
| C10 | C9 | C8 | H11 | 120.3° | 120.0° |
| C10 | C9 | C8 | H8 | 176.2° | 180.0° |
| C10 | C9 | C8 | H9 | 64.8° | 60.0° |
| C10 | C9 | H10 | H11 | 119.1° | 120.0° |
| C9 | C10 | H12 | H13 | 119.5° | 120.0° |
| C9 | C10 | C11 | H14 | 176.1° | 60.0° |
| C9 | C10 | C11 | H15 | 64.5° | 180.0° |
| N | C | C1 | H21 | 120.7° | 119.9° |
| N | C | C1 | H22 | 120.7° | 120.0° |
| N | C | C1 | C2 | 40.7° | 180.0° |
| N | C | C1 | H1 | 79.9° | 60.0° |
| N | C | C1 | H2 | 161.3° | 60.0° |
| N | C | H21 | H22 | 117.9° | 120.0° |
| C | N | H23 | H24 | 120.0° | 124.0° |
| C | C1 | C2 | H1 | 120.6° | 120.0° |
| C | C1 | C2 | H2 | 120.6° | 120.0° |
| C | C1 | C2 | O | 47.1° | 65.0° |
| C | C1 | C2 | C3 | 172.4° | 175.0° |
| C | C1 | H1 | H2 | 118.1° | 120.1° |
| C | C1 | C2 | H3 | 69.1° | 55.0° |
| C1 | C | H21 | H22 | 117.9° | 120.0° |
| C1 | C | N | H23 | 180.0° | 56.0° |
| C1 | C | N | H24 | 60.0° | 180.0° |
| C6 | C7 | C8 | H7 | 119.1° | 120.0° |
| C7 | C6 | O1 | H5 | 119.7° | 119.9° |
| C7 | C6 | O1 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | C9 | 177.4° | 180.0° |
| C7 | C6 | O1 | C5 | 141.0° | 180.0° |
| C7 | C6 | H5 | H6 | 120.8° | 120.0° |
| C6 | C7 | C8 | H8 | 62.1° | 59.9° |
| C6 | C7 | C8 | H9 | 57.0° | 60.0° |
| C6 | C7 | C12 | H16 | 61.7° | 60.0° |
| C6 | C7 | C12 | H17 | 57.5° | 60.0° |
| C8 | C7 | C6 | O1 | 102.9° | 175.0° |
| C7 | C8 | C9 | H8 | 120.5° | 120.0° |
| C7 | C8 | C9 | H9 | 120.5° | 120.0° |
| C8 | C7 | C6 | H5 | 137.4° | 65.0° |
| C8 | C7 | C6 | H6 | 16.8° | 55.0° |
| C7 | C8 | H8 | H9 | 118.6° | 119.9° |
| C7 | C8 | C9 | H10 | 176.0° | 60.0° |
| C7 | C8 | C9 | H11 | 64.6° | 180.0° |
| C8 | C7 | C12 | H16 | 175.3° | 60.1° |
| C8 | C7 | C12 | H17 | 65.5° | 180.0° |
| C6 | O1 | C5 | C4 | 78.1° | 0.0° |
| C6 | O1 | C5 | C13 | 104.5° | 180.0° |
| O1 | C6 | H5 | H6 | 120.8° | 120.0° |
| O1 | C6 | C7 | H7 | 16.1° | 55.0° |
| C1 | C2 | C3 | C4 | 24.8° | 100.3° |
| C1 | C2 | O | C3 | 128.2° | 120.0° |
| C1 | C2 | O | H3 | 115.4° | 120.0° |
| C1 | C2 | C3 | H3 | 118.5° | 120.1° |
| C1 | C2 | C3 | C15 | 156.5° | 80.0° |
| C2 | C1 | H1 | H2 | 118.1° | 119.9° |
| C1 | C2 | O | H20 | 180.0° | 60.0° |
| C2 | C1 | C | H21 | 161.4° | 60.0° |
| C2 | C1 | C | H22 | 80.0° | 60.0° |
| C9 | C8 | C7 | H7 | 63.4° | 60.0° |
| C9 | C8 | H8 | H9 | 118.6° | 120.0° |
| C8 | C9 | H10 | H11 | 119.1° | 120.0° |
| C8 | C9 | C10 | H12 | 64.9° | 180.0° |
| C8 | C9 | C10 | H13 | 175.5° | 60.0° |
| O1 | C5 | C4 | C13 | 177.4° | 179.9° |
| O1 | C5 | C4 | C3 | 176.6° | 180.0° |
| O1 | C5 | C13 | F | 3.2° | 0.0° |
| O1 | C5 | C13 | C14 | 176.8° | 179.7° |
| O1 | C5 | C4 | H4 | 3.4° | 0.1° |
| C5 | O1 | C6 | H5 | 99.2° | 60.0° |
| C5 | O1 | C6 | H6 | 21.3° | 60.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 178.9° | 180.0° |
| C5 | C4 | C3 | C15 | 0.1° | 0.2° |
| C4 | C5 | C13 | F | 179.2° | 180.0° |
| C4 | C5 | C13 | C14 | 0.8° | 0.3° |
| C4 | C3 | C2 | O | 99.6° | 139.8° |
| C3 | C4 | C5 | C13 | 0.8° | 0.0° |
| C4 | C3 | C2 | C15 | 178.7° | 179.8° |
| C4 | C3 | C15 | C14 | 0.6° | 0.2° |
| C4 | C3 | C2 | H3 | 143.3° | 19.8° |
| C4 | C3 | C15 | H19 | 179.4° | 179.7° |
| O | C2 | C3 | H3 | 117.2° | 120.0° |
| O | C2 | C3 | C15 | 79.2° | 40.0° |
| O | C2 | C1 | H1 | 73.5° | 175.0° |
| O | C2 | C1 | H2 | 167.8° | 55.0° |
| C5 | C13 | F | C14 | 180.0° | 179.7° |
| C5 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C13 | C14 | H18 | 179.9° | 179.7° |
| C2 | C3 | C15 | C14 | 178.2° | 180.0° |
| C3 | C2 | C1 | H1 | 51.7° | 55.0° |
| C3 | C2 | C1 | H2 | 67.0° | 65.0° |
| C2 | C3 | C4 | H4 | 1.2° | 0.0° |
| C2 | C3 | C15 | H19 | 1.8° | 0.0° |
| C3 | C2 | O | H20 | 51.8° | 60.0° |
| C3 | C15 | C14 | C13 | 0.6° | 0.1° |
| C3 | C15 | C14 | H19 | 180.0° | 180.0° |
| C15 | C3 | C2 | H3 | 38.0° | 160.0° |
| C15 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C15 | C14 | H18 | 179.5° | 179.9° |
| F | C13 | C14 | C15 | 179.9° | 180.0° |
| F | C13 | C14 | H18 | 0.2° | 0.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | H19 | 179.4° | 180.0° |
| H1 | C1 | C2 | H3 | 170.3° | 65.1° |
| H1 | C1 | C | H21 | 40.8° | 180.0° |
| H1 | C1 | C | H22 | 159.4° | 60.0° |
| H2 | C1 | C2 | H3 | 51.6° | 175.0° |
| H2 | C1 | C | H21 | 78.0° | 59.9° |
| H2 | C1 | C | H22 | 40.7° | 180.0° |
| H3 | C2 | O | H20 | 64.6° | 180.0° |
| H5 | C6 | C7 | H7 | 103.6° | 175.0° |
| H6 | C6 | C7 | H7 | 135.9° | 65.0° |
| H7 | C7 | C8 | H8 | 57.0° | 60.1° |
| H7 | C7 | C8 | H9 | 176.1° | 180.0° |
| H7 | C7 | C12 | H16 | 57.3° | 180.0° |
| H7 | C7 | C12 | H17 | 176.5° | 60.1° |
| H8 | C8 | C9 | H10 | 63.6° | 60.1° |
| H8 | C8 | C9 | H11 | 55.9° | 60.0° |
| H9 | C8 | C9 | H10 | 55.5° | 180.0° |
| H9 | C8 | C9 | H11 | 175.0° | 60.0° |
| H10 | C9 | C10 | H12 | 55.4° | 60.0° |
| H10 | C9 | C10 | H13 | 64.2° | 180.0° |
| H11 | C9 | C10 | H12 | 174.9° | 60.0° |
| H11 | C9 | C10 | H13 | 55.2° | 60.0° |
| H12 | C10 | C11 | H14 | 55.9° | 60.0° |
| H12 | C10 | C11 | H15 | 175.4° | 60.1° |
| H13 | C10 | C11 | H14 | 63.8° | 179.9° |
| H13 | C10 | C11 | H15 | 55.7° | 60.0° |
| H14 | C11 | C12 | H16 | 62.8° | 180.0° |
| H14 | C11 | C12 | H17 | 56.5° | 60.0° |
| H15 | C11 | C12 | H16 | 56.7° | 60.0° |
| H15 | C11 | C12 | H17 | 175.9° | 60.0° |
| H18 | C14 | C15 | H19 | 0.6° | 0.0° |
| H21 | C | N | H23 | 59.3° | 64.0° |
| H21 | C | N | H24 | 60.7° | 60.1° |
| H22 | C | N | H23 | 59.3° | 176.0° |
| H22 | C | N | H24 | 179.3° | 60.0° |
