WJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | N18 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.36Å | Aromatic |
| N18 | C19 | doub | 1.30Å | 1.30Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.40Å | |
| N11 | C9 | sing | 1.35Å | 1.36Å | |
| O10 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | N27 | doub | 1.31Å | 1.32Å | Aromatic |
| C24 | C26 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| N5 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C28 | N27 | sing | 1.33Å | 1.32Å | Aromatic |
| C28 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| N4 | C2 | sing | 1.46Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | N16 | C15 | 108.9° | 109.1° |
| N16 | N18 | C19 | 110.1° | 110.1° |
| N18 | N16 | H15 | 125.6° | 125.5° |
| N16 | C15 | C14 | 133.3° | 133.7° |
| N16 | C15 | C20 | 107.0° | 106.7° |
| C15 | N16 | H15 | 125.6° | 125.4° |
| N18 | C19 | C20 | 108.6° | 107.8° |
| N18 | C19 | H9 | 125.7° | 126.2° |
| C14 | C15 | C20 | 119.7° | 119.6° |
| C15 | C14 | C13 | 119.3° | 120.1° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C15 | C20 | C19 | 105.4° | 106.3° |
| C15 | C20 | C21 | 120.9° | 119.7° |
| C19 | C20 | C21 | 133.7° | 134.0° |
| C20 | C19 | H9 | 125.7° | 126.0° |
| C14 | C13 | C12 | 121.7° | 120.8° |
| C14 | C13 | H13 | 119.2° | 119.6° |
| C13 | C14 | H14 | 120.3° | 119.9° |
| C20 | C21 | C12 | 118.2° | 119.5° |
| C20 | C21 | H10 | 120.9° | 120.3° |
| C13 | C12 | C21 | 120.3° | 120.3° |
| C13 | C12 | N11 | 114.4° | 119.8° |
| C12 | C13 | H13 | 119.2° | 119.6° |
| C21 | C12 | N11 | 125.2° | 119.9° |
| C12 | C21 | H10 | 120.9° | 120.2° |
| C12 | N11 | C9 | 123.8° | 120.0° |
| C12 | N11 | H12 | 118.1° | 120.0° |
| N11 | C9 | O10 | 122.8° | 120.0° |
| N11 | C9 | C8 | 117.8° | 120.0° |
| C9 | N11 | H12 | 118.1° | 120.0° |
| O10 | C9 | C8 | 119.3° | 120.0° |
| C9 | C8 | C22 | 124.3° | 121.1° |
| C9 | C8 | C7 | 117.9° | 121.1° |
| C22 | C8 | C7 | 117.7° | 117.8° |
| C8 | C22 | C23 | 119.1° | 119.4° |
| C8 | C22 | H16 | 120.4° | 120.3° |
| C8 | C7 | C6 | 134.9° | 133.9° |
| C8 | C7 | C28 | 118.8° | 119.0° |
| C22 | C23 | C24 | 117.8° | 119.2° |
| C22 | C23 | N27 | 122.3° | 121.7° |
| C23 | C22 | H16 | 120.5° | 120.4° |
| C7 | C6 | N5 | 108.5° | 108.6° |
| C6 | C7 | C28 | 106.3° | 107.1° |
| C7 | C6 | H8 | 125.7° | 125.7° |
| C6 | N5 | N4 | 109.5° | 109.7° |
| N5 | C6 | H8 | 125.7° | 125.7° |
| C7 | C28 | N27 | 121.8° | 120.2° |
| C7 | C28 | N4 | 106.3° | 106.4° |
| C24 | C23 | N27 | 119.9° | 119.1° |
| C23 | C24 | C26 | 120.4° | 117.5° |
| C23 | C24 | C25 | 118.0° | 117.5° |
| C23 | C24 | H11 | 115.9° | 115.6° |
| C23 | N27 | C28 | 120.2° | 122.0° |
| C26 | C24 | C25 | 60.2° | 60.0° |
| C24 | C26 | C25 | 60.0° | 60.0° |
| C26 | C24 | H11 | 115.5° | 117.5° |
| C24 | C26 | H19 | 120.0° | 117.5° |
| C24 | C26 | H20 | 120.0° | 117.5° |
| C24 | C25 | C26 | 59.7° | 60.0° |
| C25 | C24 | H11 | 115.4° | 117.5° |
| C24 | C25 | H17 | 120.1° | 117.5° |
| C24 | C25 | H18 | 120.0° | 117.5° |
| N5 | N4 | C28 | 109.4° | 108.2° |
| N5 | N4 | C2 | 125.6° | 125.9° |
| N27 | C28 | N4 | 131.9° | 133.4° |
| C28 | N4 | C2 | 125.0° | 126.0° |
| C26 | C25 | H17 | 120.1° | 117.5° |
| C26 | C25 | H18 | 120.0° | 117.5° |
| C25 | C26 | H19 | 120.0° | 117.5° |
| C25 | C26 | H20 | 120.0° | 117.5° |
| N4 | C2 | C1 | 108.3° | 109.5° |
| N4 | C2 | C3 | 112.1° | 109.5° |
| N4 | C2 | H4 | 108.1° | 109.5° |
| C1 | C2 | C3 | 113.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.2° | 109.5° |
| C3 | C2 | H4 | 107.4° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H17 | C25 | H18 | 109.5° | 115.6° |
| H19 | C26 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | N16 | C15 | H15 | 180.0° | 179.6° |
| N18 | N16 | C15 | C14 | 179.8° | 179.9° |
| N18 | N16 | C15 | C20 | 0.3° | 0.3° |
| N16 | N18 | C19 | C20 | 0.4° | 0.2° |
| N16 | N18 | C19 | H9 | 179.6° | 179.8° |
| C15 | N16 | N18 | C19 | 0.4° | 0.4° |
| N16 | C15 | C14 | C20 | 179.9° | 179.7° |
| N16 | C15 | C20 | C19 | 0.0° | 0.2° |
| N16 | C15 | C14 | C13 | 179.9° | 180.0° |
| N16 | C15 | C20 | C21 | 180.0° | 179.9° |
| N16 | C15 | C14 | H14 | 0.1° | 0.3° |
| N18 | C19 | C20 | C15 | 0.2° | 0.0° |
| N18 | C19 | C20 | H9 | 180.0° | 179.9° |
| N18 | C19 | C20 | C21 | 179.7° | 179.6° |
| C19 | N18 | N16 | H15 | 179.5° | 180.0° |
| C14 | C15 | C20 | C19 | 180.0° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C15 | C20 | C21 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C14 | C15 | N16 | H15 | 0.2° | 0.3° |
| C15 | C20 | C19 | C21 | 180.0° | 179.7° |
| C20 | C15 | C14 | C13 | 0.2° | 0.3° |
| C15 | C20 | C21 | C12 | 0.3° | 0.0° |
| C15 | C20 | C19 | H9 | 179.8° | 180.0° |
| C15 | C20 | C21 | H10 | 179.6° | 180.0° |
| C20 | C15 | C14 | H14 | 179.8° | 179.9° |
| C20 | C15 | N16 | H15 | 179.7° | 179.9° |
| C19 | C20 | C21 | C12 | 179.7° | 179.7° |
| C19 | C20 | C21 | H10 | 0.3° | 0.4° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C21 | 0.9° | 0.2° |
| C14 | C13 | C12 | N11 | 177.4° | 179.9° |
| C20 | C21 | C12 | C13 | 0.7° | 0.2° |
| C20 | C21 | C12 | H10 | 180.0° | 179.9° |
| C20 | C21 | C12 | N11 | 176.8° | 179.9° |
| C21 | C20 | C19 | H9 | 0.3° | 0.3° |
| C13 | C12 | C21 | N11 | 176.1° | 179.7° |
| C13 | C12 | N11 | C9 | 139.6° | 33.8° |
| C13 | C12 | C21 | H10 | 179.3° | 179.7° |
| C13 | C12 | N11 | H12 | 40.5° | 146.3° |
| C12 | C13 | C14 | H14 | 179.4° | 179.7° |
| C21 | C12 | N11 | C9 | 36.8° | 146.5° |
| C21 | C12 | N11 | H12 | 143.2° | 33.4° |
| C21 | C12 | C13 | H13 | 179.1° | 179.7° |
| C12 | N11 | C9 | H12 | 180.0° | 179.9° |
| C12 | N11 | C9 | O10 | 3.0° | 5.2° |
| C12 | N11 | C9 | C8 | 173.8° | 174.7° |
| N11 | C12 | C21 | H10 | 3.1° | 0.0° |
| N11 | C12 | C13 | H13 | 2.6° | 0.0° |
| N11 | C9 | O10 | C8 | 176.8° | 179.9° |
| N11 | C9 | C8 | C22 | 28.4° | 0.1° |
| N11 | C9 | C8 | C7 | 147.2° | 180.0° |
| O10 | C9 | C8 | C22 | 154.7° | 180.0° |
| O10 | C9 | C8 | C7 | 29.8° | 0.1° |
| O10 | C9 | N11 | H12 | 177.0° | 174.7° |
| C9 | C8 | C22 | C7 | 175.6° | 179.9° |
| C9 | C8 | C22 | C23 | 178.9° | 180.0° |
| C9 | C8 | C7 | C6 | 2.4° | 0.0° |
| C9 | C8 | C7 | C28 | 177.1° | 180.0° |
| C8 | C9 | N11 | H12 | 6.2° | 5.4° |
| C9 | C8 | C22 | H16 | 1.1° | 0.0° |
| C8 | C22 | C23 | H16 | 180.0° | 180.0° |
| C22 | C8 | C7 | C6 | 178.2° | 180.0° |
| C22 | C8 | C7 | C28 | 1.2° | 0.0° |
| C8 | C22 | C23 | C24 | 178.4° | 180.0° |
| C8 | C22 | C23 | N27 | 3.9° | 0.0° |
| C7 | C8 | C22 | C23 | 3.3° | 0.0° |
| C8 | C7 | C6 | C28 | 179.5° | 180.0° |
| C8 | C7 | C6 | N5 | 179.9° | 180.0° |
| C8 | C7 | C28 | N27 | 0.5° | 0.0° |
| C8 | C7 | C28 | N4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H8 | 0.1° | 0.3° |
| C7 | C8 | C22 | H16 | 176.7° | 180.0° |
| C22 | C23 | C24 | N27 | 177.7° | 180.0° |
| C22 | C23 | C24 | C26 | 140.6° | 85.0° |
| C22 | C23 | C24 | C25 | 149.4° | 16.4° |
| C22 | C23 | N27 | C28 | 2.2° | 0.1° |
| C22 | C23 | C24 | H11 | 6.5° | 129.3° |
| C7 | C6 | N5 | H8 | 180.0° | 179.8° |
| C7 | C6 | N5 | N4 | 0.5° | 0.1° |
| C6 | C7 | C28 | N27 | 179.9° | 180.0° |
| C6 | C7 | C28 | N4 | 0.3° | 0.0° |
| N5 | C6 | C7 | C28 | 0.5° | 0.0° |
| C6 | N5 | N4 | C28 | 0.3° | 0.1° |
| C6 | N5 | N4 | C2 | 177.3° | 180.0° |
| C7 | C28 | N27 | C23 | 0.1° | 0.1° |
| C7 | C28 | N4 | N5 | 0.1° | 0.1° |
| C7 | C28 | N27 | N4 | 179.4° | 179.9° |
| C7 | C28 | N4 | C2 | 177.6° | 180.0° |
| C28 | C7 | C6 | H8 | 179.4° | 179.7° |
| C23 | C24 | C26 | C25 | 106.9° | 107.5° |
| C23 | C24 | C26 | H11 | 147.2° | 145.1° |
| C23 | C24 | C25 | H11 | 143.1° | 145.0° |
| C24 | C23 | N27 | C28 | 179.8° | 180.0° |
| C24 | C23 | C22 | H16 | 1.6° | 0.0° |
| C23 | C24 | C25 | H17 | 1.4° | 0.0° |
| C23 | C24 | C25 | H18 | 139.8° | 145.0° |
| C23 | C24 | C26 | H19 | 143.6° | 145.0° |
| C23 | C24 | C26 | H20 | 2.6° | 0.0° |
| N27 | C23 | C24 | C26 | 37.2° | 95.0° |
| N27 | C23 | C24 | C25 | 32.9° | 163.6° |
| C23 | N27 | C28 | N4 | 179.5° | 180.0° |
| N27 | C23 | C24 | H11 | 175.8° | 50.7° |
| N27 | C23 | C22 | H16 | 176.1° | 180.0° |
| C26 | C24 | C25 | H11 | 106.1° | 107.5° |
| C24 | C26 | C25 | H19 | 109.5° | 107.5° |
| C24 | C26 | C25 | H20 | 109.5° | 107.5° |
| C26 | C24 | C25 | H17 | 109.4° | 107.5° |
| C26 | C24 | C25 | H18 | 109.4° | 107.5° |
| C24 | C26 | H19 | H20 | 144.7° | 145.7° |
| C24 | C25 | H17 | H18 | 144.9° | 145.7° |
| N5 | N4 | C28 | N27 | 179.5° | 180.0° |
| N5 | N4 | C28 | C2 | 177.6° | 180.0° |
| N5 | N4 | C2 | C1 | 51.2° | 60.0° |
| N5 | N4 | C2 | C3 | 74.8° | 60.0° |
| N5 | N4 | C2 | H4 | 167.0° | 179.9° |
| N4 | N5 | C6 | H8 | 179.5° | 179.7° |
| N27 | C28 | N4 | C2 | 2.9° | 0.0° |
| C28 | N4 | C2 | C1 | 126.0° | 120.0° |
| C28 | N4 | C2 | C3 | 108.0° | 119.9° |
| C28 | N4 | C2 | H4 | 10.2° | 0.0° |
| C26 | C25 | H17 | H18 | 144.9° | 145.7° |
| C25 | C26 | H19 | H20 | 144.7° | 145.7° |
| N4 | C2 | C1 | C3 | 125.2° | 120.0° |
| N4 | C2 | C1 | H4 | 116.4° | 120.0° |
| N4 | C2 | C3 | H4 | 118.7° | 120.0° |
| N4 | C2 | C1 | H1 | 180.0° | 180.0° |
| N4 | C2 | C1 | H2 | 60.0° | 59.9° |
| N4 | C2 | C1 | H3 | 60.0° | 60.0° |
| N4 | C2 | C3 | H5 | 180.0° | 60.1° |
| N4 | C2 | C3 | H6 | 60.0° | 60.0° |
| N4 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 118.3° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 57.0° | 60.0° |
| C1 | C2 | C3 | H6 | 63.1° | 179.9° |
| C1 | C2 | C3 | H7 | 177.0° | 60.0° |
| C3 | C2 | C1 | H1 | 54.9° | 60.0° |
| C3 | C2 | C1 | H2 | 174.9° | 180.0° |
| C3 | C2 | C1 | H3 | 65.1° | 60.1° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.1° |
| H1 | C1 | C2 | H4 | 63.6° | 60.0° |
| H2 | C1 | C2 | H4 | 56.4° | 60.1° |
| H3 | C1 | C2 | H4 | 176.4° | 180.0° |
| H4 | C2 | C3 | H5 | 61.3° | 180.0° |
| H4 | C2 | C3 | H6 | 178.6° | 60.0° |
| H4 | C2 | C3 | H7 | 58.7° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H11 | C24 | C25 | H17 | 144.5° | 145.0° |
| H11 | C24 | C25 | H18 | 3.3° | 0.0° |
| H11 | C24 | C26 | H19 | 3.5° | 0.0° |
| H11 | C24 | C26 | H20 | 144.6° | 145.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.4° |
| H17 | C25 | C26 | H19 | 141.1° | 145.0° |
| H17 | C25 | C26 | H20 | 0.1° | 0.0° |
| H18 | C25 | C26 | H19 | 0.1° | 0.0° |
| H18 | C25 | C26 | H20 | 141.1° | 145.0° |
