WNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C1 | N3 | sing | 1.37Å | 1.45Å | Aromatic |
| C1 | C4 | doub | 1.34Å | 1.32Å | Aromatic |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C6 | sing | 1.53Å | 1.48Å | |
| N3 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.47Å | 1.49Å | |
| C4 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C10 | sing | 1.51Å | 1.46Å | |
| C7 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.45Å | |
| C9 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | O14 | doub | 1.21Å | 1.31Å | |
| C10 | O15 | sing | 1.34Å | 1.18Å | |
| C11 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C19 | doub | 1.37Å | 1.36Å | Aromatic |
| C16 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | CL23 | sing | 1.74Å | 1.67Å | |
| C21 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| O15 | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 121.2° | 125.0° |
| C2 | C1 | C4 | 130.6° | 125.0° |
| C1 | C2 | C5 | 120.9° | 117.5° |
| C1 | C2 | C6 | 121.3° | 117.5° |
| C1 | C2 | H11 | 114.9° | 115.6° |
| N3 | C1 | C4 | 108.3° | 109.9° |
| C1 | N3 | C7 | 108.1° | 109.9° |
| C1 | N3 | C8 | 121.9° | 125.0° |
| C1 | C4 | C9 | 110.2° | 107.0° |
| C1 | C4 | H1 | 124.9° | 126.5° |
| C5 | C2 | C6 | 60.7° | 60.0° |
| C2 | C5 | C6 | 57.9° | 60.0° |
| C2 | C5 | C10 | 117.3° | 117.5° |
| C2 | C5 | H2 | 115.9° | 117.5° |
| C5 | C2 | H11 | 113.7° | 117.5° |
| C2 | C6 | C5 | 61.4° | 60.0° |
| C2 | C6 | H3 | 119.7° | 117.5° |
| C2 | C6 | H4 | 119.7° | 117.5° |
| C6 | C2 | H11 | 114.6° | 117.5° |
| C7 | N3 | C8 | 127.2° | 125.1° |
| N3 | C7 | C9 | 108.1° | 107.2° |
| N3 | C7 | C11 | 129.7° | 133.5° |
| N3 | C8 | C12 | 115.9° | 109.5° |
| N3 | C8 | H5 | 107.9° | 109.4° |
| N3 | C8 | H6 | 107.8° | 109.4° |
| C4 | C9 | C7 | 105.2° | 106.0° |
| C4 | C9 | C13 | 135.5° | 134.1° |
| C9 | C4 | H1 | 124.9° | 126.5° |
| C6 | C5 | C10 | 119.3° | 117.5° |
| C6 | C5 | H2 | 116.1° | 117.5° |
| C5 | C6 | H3 | 119.7° | 117.5° |
| C5 | C6 | H4 | 119.8° | 117.5° |
| C5 | C10 | O14 | 118.5° | 119.9° |
| C5 | C10 | O15 | 123.0° | 120.0° |
| C10 | C5 | H2 | 117.2° | 115.5° |
| C9 | C7 | C11 | 121.9° | 119.3° |
| C7 | C9 | C13 | 119.2° | 119.9° |
| C7 | C11 | C16 | 116.6° | 119.8° |
| C7 | C11 | H12 | 121.7° | 120.1° |
| C8 | C12 | C17 | 119.5° | 120.0° |
| C8 | C12 | C18 | 119.2° | 120.0° |
| C12 | C8 | H5 | 107.8° | 109.5° |
| C12 | C8 | H6 | 107.8° | 109.5° |
| C9 | C13 | C19 | 119.1° | 119.8° |
| C9 | C13 | H7 | 120.4° | 120.1° |
| O14 | C10 | O15 | 118.4° | 120.0° |
| C10 | O15 | H13 | 109.5° | 117.0° |
| C11 | C16 | C19 | 121.6° | 120.7° |
| C16 | C11 | H12 | 121.7° | 120.1° |
| C11 | C16 | H14 | 119.2° | 119.6° |
| C17 | C12 | C18 | 121.2° | 120.0° |
| C12 | C17 | C20 | 118.8° | 120.0° |
| C12 | C17 | H8 | 120.6° | 120.0° |
| C12 | C18 | C21 | 118.4° | 120.0° |
| C12 | C18 | H15 | 120.8° | 120.0° |
| C13 | C19 | C16 | 121.4° | 120.5° |
| C19 | C13 | H7 | 120.5° | 120.1° |
| C13 | C19 | H16 | 119.3° | 119.7° |
| C19 | C16 | H14 | 119.2° | 119.7° |
| C16 | C19 | H16 | 119.3° | 119.7° |
| C17 | C20 | C22 | 121.5° | 120.0° |
| C17 | C20 | CL23 | 118.6° | 120.1° |
| C20 | C17 | H8 | 120.6° | 120.0° |
| C18 | C21 | C22 | 124.2° | 120.0° |
| C18 | C21 | H9 | 117.9° | 120.0° |
| C21 | C18 | H15 | 120.8° | 119.9° |
| C22 | C20 | CL23 | 119.6° | 120.0° |
| C20 | C22 | C21 | 115.7° | 120.0° |
| C20 | C22 | H10 | 122.1° | 120.0° |
| C22 | C21 | H9 | 117.9° | 120.0° |
| C21 | C22 | H10 | 122.1° | 120.0° |
| H3 | C6 | H4 | 109.5° | 115.6° |
| H5 | C8 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C5 | C6 | 111.0° | 107.5° |
| C1 | C2 | C5 | H11 | 143.1° | 145.0° |
| C1 | C2 | C6 | H11 | 145.2° | 145.1° |
| C2 | C1 | N3 | C7 | 176.3° | 180.0° |
| C2 | C1 | N3 | C8 | 21.0° | 0.3° |
| C2 | C1 | C4 | C9 | 176.7° | 179.8° |
| C1 | C2 | C5 | C10 | 140.0° | 145.0° |
| C2 | C1 | C4 | H1 | 3.3° | 0.2° |
| C1 | C2 | C5 | H2 | 5.1° | 0.0° |
| C1 | C2 | C6 | H3 | 139.8° | 0.1° |
| C1 | C2 | C6 | H4 | 0.5° | 145.0° |
| N3 | C1 | C2 | C5 | 85.4° | 145.0° |
| N3 | C1 | C2 | C6 | 157.7° | 146.4° |
| C1 | N3 | C7 | C8 | 161.5° | 179.7° |
| N3 | C1 | C4 | C9 | 3.0° | 0.2° |
| C1 | N3 | C7 | C9 | 2.4° | 0.2° |
| C1 | N3 | C7 | C11 | 176.3° | 179.8° |
| C1 | N3 | C8 | C12 | 132.5° | 89.7° |
| N3 | C1 | C4 | H1 | 177.0° | 179.8° |
| C1 | N3 | C8 | H5 | 11.5° | 30.4° |
| C1 | N3 | C8 | H6 | 106.6° | 150.3° |
| N3 | C1 | C2 | H11 | 57.2° | 0.7° |
| C4 | C1 | C2 | C5 | 94.8° | 35.0° |
| C4 | C1 | C2 | C6 | 22.6° | 33.5° |
| C4 | C1 | N3 | C7 | 3.4° | 0.0° |
| C4 | C1 | N3 | C8 | 159.2° | 179.7° |
| C1 | C4 | C9 | H1 | 180.0° | 179.6° |
| C1 | C4 | C9 | C7 | 1.6° | 0.3° |
| C1 | C4 | C9 | C13 | 176.3° | 180.0° |
| C4 | C1 | C2 | H11 | 122.5° | 179.3° |
| C5 | C2 | C6 | H11 | 104.5° | 107.4° |
| C2 | C5 | C6 | C10 | 105.6° | 107.5° |
| C2 | C5 | C6 | H2 | 105.5° | 107.5° |
| C2 | C5 | C10 | H2 | 144.7° | 145.7° |
| C2 | C5 | C10 | O14 | 42.4° | 0.0° |
| C2 | C5 | C10 | O15 | 140.8° | 180.0° |
| C5 | C2 | C6 | H3 | 109.8° | 107.5° |
| C5 | C2 | C6 | H4 | 109.9° | 107.5° |
| C2 | C6 | H3 | H4 | 143.9° | 145.6° |
| N3 | C7 | C9 | C4 | 0.6° | 0.3° |
| N3 | C7 | C9 | C11 | 174.4° | 180.0° |
| C7 | N3 | C8 | C12 | 68.3° | 89.9° |
| N3 | C7 | C9 | C13 | 175.1° | 179.9° |
| N3 | C7 | C11 | C16 | 174.2° | 180.0° |
| C7 | N3 | C8 | H5 | 170.7° | 150.0° |
| C7 | N3 | C8 | H6 | 52.6° | 30.1° |
| N3 | C7 | C11 | H12 | 5.8° | 0.0° |
| C8 | N3 | C7 | C9 | 159.1° | 179.9° |
| C8 | N3 | C7 | C11 | 14.8° | 0.1° |
| N3 | C8 | C12 | H5 | 121.0° | 120.0° |
| N3 | C8 | C12 | H6 | 120.9° | 120.0° |
| N3 | C8 | C12 | C17 | 66.6° | 90.0° |
| N3 | C8 | C12 | C18 | 115.6° | 90.0° |
| N3 | C8 | H5 | H6 | 117.1° | 119.9° |
| C4 | C9 | C7 | C13 | 175.8° | 179.7° |
| C4 | C9 | C7 | C11 | 175.1° | 179.7° |
| C4 | C9 | C13 | C19 | 176.9° | 179.5° |
| C4 | C9 | C13 | H7 | 3.1° | 0.4° |
| C6 | C5 | C10 | H2 | 148.6° | 145.6° |
| C6 | C5 | C10 | O14 | 24.3° | 68.6° |
| C6 | C5 | C10 | O15 | 152.5° | 111.3° |
| C5 | C6 | H3 | H4 | 144.0° | 145.7° |
| C5 | C10 | O14 | O15 | 177.0° | 180.0° |
| C10 | C5 | C6 | H3 | 4.2° | 145.0° |
| C10 | C5 | C6 | H4 | 144.6° | 0.0° |
| C10 | C5 | C2 | H11 | 3.1° | 0.0° |
| C5 | C10 | O15 | H13 | 176.8° | 180.0° |
| C9 | C7 | C11 | C16 | 1.1° | 0.0° |
| C7 | C9 | C13 | C19 | 2.8° | 0.1° |
| C7 | C9 | C4 | H1 | 178.5° | 180.0° |
| C7 | C9 | C13 | H7 | 177.2° | 180.0° |
| C9 | C7 | C11 | H12 | 178.9° | 180.0° |
| C11 | C7 | C9 | C13 | 0.7° | 0.1° |
| C7 | C11 | C16 | H12 | 180.0° | 180.0° |
| C7 | C11 | C16 | C19 | 1.9° | 0.0° |
| C7 | C11 | C16 | H14 | 178.1° | 180.0° |
| C8 | C12 | C17 | C18 | 177.7° | 180.0° |
| C8 | C12 | C17 | C20 | 176.3° | 180.0° |
| C8 | C12 | C18 | C21 | 175.9° | 179.4° |
| C12 | C8 | H5 | H6 | 117.0° | 120.0° |
| C8 | C12 | C17 | H8 | 3.7° | 0.3° |
| C8 | C12 | C18 | H15 | 4.1° | 0.0° |
| C9 | C13 | C19 | H7 | 180.0° | 179.9° |
| C9 | C13 | C19 | C16 | 5.8° | 0.1° |
| C13 | C9 | C4 | H1 | 3.7° | 0.4° |
| C9 | C13 | C19 | H16 | 174.2° | 179.9° |
| O14 | C10 | C5 | H2 | 172.9° | 145.7° |
| O14 | C10 | O15 | H13 | 0.0° | 0.0° |
| O15 | C10 | C5 | H2 | 3.9° | 34.3° |
| C11 | C16 | C19 | C13 | 5.5° | 0.0° |
| C11 | C16 | C19 | H14 | 180.0° | 179.9° |
| C11 | C16 | C19 | H16 | 174.5° | 180.0° |
| C12 | C17 | C20 | H8 | 180.0° | 179.7° |
| C17 | C12 | C18 | C21 | 1.9° | 0.6° |
| C12 | C17 | C20 | C22 | 2.2° | 0.3° |
| C12 | C17 | C20 | CL23 | 176.2° | 179.8° |
| C17 | C12 | C8 | H5 | 54.3° | 30.0° |
| C17 | C12 | C8 | H6 | 172.4° | 150.0° |
| C17 | C12 | C18 | H15 | 178.1° | 180.0° |
| C18 | C12 | C17 | C20 | 1.4° | 0.0° |
| C12 | C18 | C21 | H15 | 180.0° | 179.4° |
| C12 | C18 | C21 | C22 | 1.3° | 0.8° |
| C18 | C12 | C8 | H5 | 123.5° | 150.0° |
| C18 | C12 | C8 | H6 | 5.3° | 30.0° |
| C18 | C12 | C17 | H8 | 178.6° | 179.7° |
| C12 | C18 | C21 | H9 | 178.7° | 179.7° |
| C13 | C19 | C16 | H16 | 180.0° | 180.0° |
| C13 | C19 | C16 | H14 | 174.5° | 179.9° |
| C16 | C19 | C13 | H7 | 174.2° | 180.0° |
| C19 | C16 | C11 | H12 | 178.1° | 180.0° |
| C17 | C20 | C22 | CL23 | 173.9° | 179.9° |
| C17 | C20 | C22 | C21 | 5.1° | 0.1° |
| C17 | C20 | C22 | H10 | 175.0° | 180.0° |
| C18 | C21 | C22 | C20 | 4.7° | 0.5° |
| C18 | C21 | C22 | H9 | 180.0° | 179.5° |
| C18 | C21 | C22 | H10 | 175.3° | 179.4° |
| C20 | C22 | C21 | H10 | 180.0° | 179.9° |
| C22 | C20 | C17 | H8 | 177.8° | 179.9° |
| C20 | C22 | C21 | H9 | 175.3° | 180.0° |
| CL23 | C20 | C22 | C21 | 178.9° | 180.0° |
| CL23 | C20 | C17 | H8 | 3.9° | 0.1° |
| CL23 | C20 | C22 | H10 | 1.1° | 0.1° |
| C22 | C21 | C18 | H15 | 178.7° | 179.8° |
| H2 | C5 | C6 | H3 | 144.7° | 0.1° |
| H2 | C5 | C6 | H4 | 4.4° | 145.0° |
| H2 | C5 | C2 | H11 | 148.2° | 145.0° |
| H3 | C6 | C2 | H11 | 5.3° | 145.1° |
| H4 | C6 | C2 | H11 | 145.6° | 0.1° |
| H7 | C13 | C19 | H16 | 5.8° | 0.1° |
| H9 | C21 | C22 | H10 | 4.7° | 0.1° |
| H9 | C21 | C18 | H15 | 1.3° | 0.3° |
| H12 | C11 | C16 | H14 | 1.9° | 0.0° |
| H14 | C16 | C19 | H16 | 5.5° | 0.0° |
