NWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | O14 | sing | 1.43Å | 1.43Å | |
| C13 | C9 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.40Å | |
| O23 | C22 | doub | 1.21Å | 1.34Å | |
| C16 | C21 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C22 | O24 | sing | 1.34Å | 1.22Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C25 | sing | 1.51Å | 1.52Å | |
| C3 | C28 | sing | 1.51Å | 1.53Å | |
| C25 | N26 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | N26 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| O24 | H22 | sing | 0.97Å | 0.95Å | |
| N26 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H7 | 120.2° | 120.0° |
| C18 | C19 | H8 | 119.4° | 120.0° |
| C19 | C20 | C15 | 119.3° | 119.9° |
| C20 | C19 | H8 | 119.5° | 120.0° |
| C19 | C20 | H9 | 120.4° | 120.0° |
| C18 | C17 | C16 | 119.3° | 120.1° |
| C18 | C17 | H6 | 120.3° | 119.9° |
| C17 | C18 | H7 | 120.2° | 119.9° |
| C20 | C15 | C16 | 119.4° | 119.9° |
| C20 | C15 | O14 | 122.6° | 120.0° |
| C15 | C20 | H9 | 120.3° | 120.1° |
| C17 | C16 | C15 | 121.3° | 119.9° |
| C17 | C16 | C21 | 121.4° | 120.0° |
| C16 | C17 | H6 | 120.4° | 120.0° |
| O14 | C13 | C9 | 106.8° | 109.5° |
| C13 | O14 | C15 | 120.3° | 117.0° |
| O14 | C13 | H4 | 110.1° | 109.5° |
| O14 | C13 | H5 | 110.1° | 109.5° |
| C13 | C9 | C8 | 120.0° | 120.0° |
| C13 | C9 | C10 | 120.7° | 120.0° |
| C9 | C13 | H4 | 110.1° | 109.5° |
| C9 | C13 | H5 | 110.1° | 109.5° |
| C16 | C15 | O14 | 118.0° | 120.0° |
| C15 | C16 | C21 | 117.4° | 120.1° |
| O23 | C22 | C21 | 118.3° | 120.0° |
| O23 | C22 | O24 | 122.2° | 120.0° |
| C16 | C21 | C22 | 112.1° | 109.5° |
| C16 | C21 | H10 | 108.8° | 109.5° |
| C16 | C21 | H11 | 108.8° | 109.4° |
| C8 | C9 | C10 | 119.2° | 120.1° |
| C9 | C8 | C7 | 120.8° | 119.9° |
| C9 | C8 | H20 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.3° |
| C9 | C10 | H21 | 119.9° | 119.9° |
| C8 | C7 | C6 | 118.9° | 120.1° |
| C8 | C7 | C12 | 119.6° | 119.8° |
| C7 | C8 | H20 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C10 | C11 | H2 | 119.7° | 120.0° |
| C11 | C10 | H21 | 119.9° | 119.8° |
| C21 | C22 | O24 | 119.4° | 120.0° |
| C22 | C21 | H10 | 108.8° | 109.5° |
| C22 | C21 | H11 | 108.8° | 109.5° |
| C22 | O24 | H22 | 109.5° | 117.0° |
| C6 | C7 | C12 | 121.4° | 120.1° |
| C7 | C6 | C5 | 119.7° | 120.2° |
| C7 | C6 | C1 | 121.0° | 120.2° |
| C7 | C12 | C11 | 119.7° | 119.9° |
| C7 | C12 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | 120.2° | 119.7° |
| C5 | C6 | C1 | 119.0° | 119.6° |
| C6 | C5 | H19 | 119.9° | 120.1° |
| C5 | C4 | C3 | 120.9° | 120.5° |
| C5 | C4 | H18 | 119.6° | 119.8° |
| C4 | C5 | H19 | 119.9° | 120.1° |
| C6 | C1 | C2 | 120.5° | 120.3° |
| C6 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C1 | C2 | C25 | 119.5° | 118.3° |
| C2 | C1 | H1 | 119.7° | 119.8° |
| C12 | C11 | H2 | 119.7° | 120.0° |
| C11 | C12 | H3 | 120.2° | 120.1° |
| C4 | C3 | C2 | 118.9° | 120.0° |
| C4 | C3 | C28 | 118.9° | 118.4° |
| C3 | C4 | H18 | 119.6° | 119.7° |
| C3 | C2 | C25 | 120.1° | 121.8° |
| C2 | C3 | C28 | 122.2° | 121.6° |
| C2 | C25 | N26 | 109.6° | 110.5° |
| C2 | C25 | H12 | 109.5° | 109.3° |
| C2 | C25 | H13 | 109.4° | 109.2° |
| C3 | C28 | C27 | 113.7° | 110.0° |
| C3 | C28 | H16 | 108.4° | 109.4° |
| C3 | C28 | H17 | 108.4° | 109.4° |
| C25 | N26 | C27 | 113.0° | 110.3° |
| N26 | C25 | H12 | 109.4° | 109.3° |
| N26 | C25 | H13 | 109.4° | 109.2° |
| C25 | N26 | H23 | 108.6° | 111.0° |
| C28 | C27 | N26 | 110.1° | 108.5° |
| C28 | C27 | H14 | 109.3° | 109.7° |
| C28 | C27 | H15 | 109.3° | 109.8° |
| C27 | C28 | H16 | 108.4° | 109.4° |
| C27 | C28 | H17 | 108.4° | 109.4° |
| N26 | C27 | H14 | 109.3° | 109.6° |
| N26 | C27 | H15 | 109.3° | 109.6° |
| C27 | N26 | H23 | 108.6° | 111.0° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.3° |
| H14 | C27 | H15 | 109.5° | 109.6° |
| H16 | C28 | H17 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H8 | 180.0° | 179.8° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.6° | 0.5° |
| C19 | C18 | C17 | C16 | 0.8° | 0.1° |
| C19 | C18 | C17 | H6 | 179.2° | 180.0° |
| C18 | C19 | C20 | H9 | 179.4° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.2° |
| C19 | C20 | C15 | H9 | 180.0° | 179.5° |
| C19 | C20 | C15 | C16 | 1.2° | 0.5° |
| C19 | C20 | C15 | O14 | 179.2° | 179.8° |
| C20 | C19 | C18 | H7 | 179.6° | 179.8° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | C21 | 179.9° | 180.0° |
| C17 | C18 | C19 | H8 | 179.6° | 180.0° |
| C20 | C15 | C16 | C17 | 0.9° | 0.3° |
| C20 | C15 | O14 | C13 | 45.8° | 0.3° |
| C20 | C15 | C16 | O14 | 178.0° | 179.7° |
| C20 | C15 | C16 | C21 | 178.9° | 179.7° |
| C15 | C20 | C19 | H8 | 179.4° | 179.7° |
| C17 | C16 | C15 | C21 | 179.8° | 180.0° |
| C17 | C16 | C15 | O14 | 178.9° | 180.0° |
| C17 | C16 | C21 | C22 | 99.2° | 95.0° |
| C16 | C17 | C18 | H7 | 179.2° | 180.0° |
| C17 | C16 | C21 | H10 | 21.2° | 25.0° |
| C17 | C16 | C21 | H11 | 140.5° | 145.0° |
| O14 | C13 | C9 | H4 | 119.6° | 120.0° |
| O14 | C13 | C9 | H5 | 119.6° | 120.0° |
| C13 | O14 | C15 | C16 | 132.2° | 180.0° |
| O14 | C13 | C9 | C8 | 88.7° | 90.0° |
| O14 | C13 | C9 | C10 | 94.3° | 89.8° |
| O14 | C13 | H4 | H5 | 121.2° | 120.0° |
| C9 | C13 | O14 | C15 | 156.9° | 180.0° |
| C13 | C9 | C8 | C10 | 177.1° | 179.8° |
| C13 | C9 | C8 | C7 | 178.1° | 180.0° |
| C13 | C9 | C10 | C11 | 178.0° | 179.7° |
| C9 | C13 | H4 | H5 | 121.2° | 120.0° |
| C13 | C9 | C8 | H20 | 1.9° | 0.0° |
| C13 | C9 | C10 | H21 | 2.0° | 0.0° |
| C15 | C16 | C21 | C22 | 80.6° | 85.0° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C16 | C15 | C20 | H9 | 178.7° | 180.0° |
| C15 | C16 | C21 | H10 | 159.0° | 155.0° |
| C15 | C16 | C21 | H11 | 39.8° | 35.0° |
| O14 | C15 | C16 | C21 | 0.9° | 0.0° |
| C15 | O14 | C13 | H4 | 83.5° | 60.0° |
| C15 | O14 | C13 | H5 | 37.4° | 60.0° |
| O14 | C15 | C20 | H9 | 0.8° | 0.2° |
| O23 | C22 | C21 | C16 | 9.2° | 0.0° |
| O23 | C22 | C21 | O24 | 179.6° | 180.0° |
| O23 | C22 | C21 | H10 | 129.6° | 120.0° |
| O23 | C22 | C21 | H11 | 111.2° | 120.0° |
| O23 | C22 | O24 | H22 | 0.0° | 0.0° |
| C16 | C21 | C22 | H10 | 120.4° | 120.0° |
| C16 | C21 | C22 | H11 | 120.4° | 120.0° |
| C16 | C21 | C22 | O24 | 170.4° | 179.9° |
| C21 | C16 | C17 | H6 | 0.1° | 0.0° |
| C16 | C21 | H10 | H11 | 118.8° | 119.9° |
| C9 | C8 | C7 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.5° |
| C9 | C8 | C7 | C6 | 178.9° | 180.0° |
| C9 | C8 | C7 | C12 | 0.8° | 0.0° |
| C8 | C9 | C13 | H4 | 151.7° | 150.0° |
| C8 | C9 | C13 | H5 | 30.9° | 30.0° |
| C8 | C9 | C10 | H21 | 179.1° | 179.7° |
| C10 | C9 | C8 | C7 | 1.0° | 0.2° |
| C9 | C10 | C11 | H21 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.7° | 0.5° |
| C9 | C10 | C11 | H2 | 179.4° | 179.7° |
| C10 | C9 | C13 | H4 | 25.3° | 30.3° |
| C10 | C9 | C13 | H5 | 146.1° | 150.2° |
| C10 | C9 | C8 | H20 | 179.0° | 179.8° |
| C8 | C7 | C6 | C12 | 178.1° | 180.0° |
| C8 | C7 | C6 | C5 | 35.2° | 0.0° |
| C8 | C7 | C6 | C1 | 139.1° | 179.5° |
| C8 | C7 | C12 | C11 | 0.5° | 0.0° |
| C8 | C7 | C12 | H3 | 179.5° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.3° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | H3 | 179.5° | 179.8° |
| C22 | C21 | H10 | H11 | 118.8° | 120.0° |
| C21 | C22 | O24 | H22 | 179.5° | 180.0° |
| O24 | C22 | C21 | H10 | 50.0° | 60.0° |
| O24 | C22 | C21 | H11 | 69.3° | 60.0° |
| C7 | C6 | C5 | C1 | 174.4° | 179.6° |
| C7 | C6 | C5 | C4 | 177.1° | 179.9° |
| C7 | C6 | C1 | C2 | 177.2° | 180.0° |
| C6 | C7 | C12 | C11 | 178.6° | 180.0° |
| C7 | C6 | C1 | H1 | 2.8° | 0.2° |
| C6 | C7 | C12 | H3 | 1.4° | 0.0° |
| C7 | C6 | C5 | H19 | 2.9° | 0.3° |
| C6 | C7 | C8 | H20 | 1.1° | 0.0° |
| C12 | C7 | C6 | C5 | 146.7° | 180.0° |
| C12 | C7 | C6 | C1 | 39.0° | 0.5° |
| C7 | C12 | C11 | H3 | 180.0° | 180.0° |
| C7 | C12 | C11 | H2 | 179.5° | 180.0° |
| C12 | C7 | C8 | H20 | 179.2° | 180.0° |
| C6 | C5 | C4 | H19 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 2.9° | 0.5° |
| C6 | C5 | C4 | C3 | 1.1° | 0.2° |
| C5 | C6 | C1 | H1 | 177.1° | 179.8° |
| C6 | C5 | C4 | H18 | 178.9° | 179.8° |
| C4 | C5 | C6 | C1 | 2.7° | 0.5° |
| C5 | C4 | C3 | H18 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.2° |
| C5 | C4 | C3 | C28 | 178.8° | 179.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.5° | 0.1° |
| C6 | C1 | C2 | C25 | 177.3° | 179.7° |
| C1 | C6 | C5 | H19 | 177.3° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.2° |
| C1 | C2 | C3 | C25 | 178.8° | 179.6° |
| C1 | C2 | C3 | C28 | 178.9° | 179.7° |
| C1 | C2 | C25 | N26 | 153.2° | 162.7° |
| C1 | C2 | C25 | H12 | 33.2° | 77.0° |
| C1 | C2 | C25 | H13 | 86.8° | 42.5° |
| C12 | C11 | C10 | H21 | 179.3° | 179.7° |
| C4 | C3 | C2 | C28 | 179.0° | 179.9° |
| C4 | C3 | C2 | C25 | 178.9° | 179.4° |
| C4 | C3 | C28 | C27 | 176.9° | 163.0° |
| C4 | C3 | C28 | H16 | 56.2° | 76.9° |
| C4 | C3 | C28 | H17 | 62.5° | 42.8° |
| C3 | C4 | C5 | H19 | 178.9° | 179.8° |
| C3 | C2 | C25 | N26 | 25.7° | 17.7° |
| C2 | C3 | C28 | C27 | 4.1° | 17.1° |
| C3 | C2 | C1 | H1 | 178.5° | 179.8° |
| C3 | C2 | C25 | H12 | 145.7° | 102.6° |
| C3 | C2 | C25 | H13 | 94.3° | 137.9° |
| C2 | C3 | C28 | H16 | 124.8° | 103.0° |
| C2 | C3 | C28 | H17 | 116.5° | 137.3° |
| C2 | C3 | C4 | H18 | 179.7° | 179.8° |
| C25 | C2 | C3 | C28 | 0.1° | 0.7° |
| C2 | C25 | N26 | H12 | 120.0° | 120.3° |
| C2 | C25 | N26 | H13 | 120.0° | 120.2° |
| C2 | C25 | N26 | C27 | 58.7° | 52.6° |
| C25 | C2 | C1 | H1 | 2.7° | 0.5° |
| C2 | C25 | H12 | H13 | 120.0° | 119.5° |
| C2 | C25 | N26 | H23 | 61.9° | 175.9° |
| C3 | C28 | C27 | H16 | 120.6° | 120.2° |
| C3 | C28 | C27 | H17 | 120.6° | 120.2° |
| C3 | C28 | C27 | N26 | 34.1° | 50.5° |
| C3 | C28 | C27 | H14 | 86.0° | 170.2° |
| C3 | C28 | C27 | H15 | 154.1° | 69.3° |
| C3 | C28 | H16 | H17 | 118.0° | 119.8° |
| C28 | C3 | C4 | H18 | 1.3° | 0.3° |
| C25 | N26 | C27 | C28 | 63.9° | 71.3° |
| C25 | N26 | C27 | H23 | 120.5° | 123.4° |
| N26 | C25 | H12 | H13 | 119.9° | 119.5° |
| C25 | N26 | C27 | H14 | 56.2° | 169.0° |
| C25 | N26 | C27 | H15 | 176.1° | 48.6° |
| C28 | C27 | N26 | H14 | 120.1° | 119.8° |
| C28 | C27 | N26 | H15 | 120.1° | 119.9° |
| C28 | C27 | H14 | H15 | 119.7° | 120.6° |
| C27 | C28 | H16 | H17 | 118.1° | 119.7° |
| C28 | C27 | N26 | H23 | 56.7° | 165.3° |
| C27 | N26 | C25 | H12 | 178.7° | 67.8° |
| C27 | N26 | C25 | H13 | 61.3° | 172.8° |
| N26 | C27 | H14 | H15 | 119.7° | 120.4° |
| N26 | C27 | C28 | H16 | 154.7° | 69.7° |
| N26 | C27 | C28 | H17 | 86.6° | 170.7° |
| H2 | C11 | C12 | H3 | 0.4° | 0.0° |
| H2 | C11 | C10 | H21 | 0.7° | 0.0° |
| H6 | C17 | C18 | H7 | 0.8° | 0.0° |
| H7 | C18 | C19 | H8 | 0.4° | 0.0° |
| H8 | C19 | C20 | H9 | 0.6° | 0.2° |
| H12 | C25 | N26 | H23 | 58.2° | 55.6° |
| H13 | C25 | N26 | H23 | 178.1° | 63.9° |
| H14 | C27 | C28 | H16 | 34.6° | 50.0° |
| H14 | C27 | C28 | H17 | 153.3° | 69.6° |
| H14 | C27 | N26 | H23 | 176.7° | 45.6° |
| H15 | C27 | C28 | H16 | 85.2° | 170.5° |
| H15 | C27 | C28 | H17 | 33.5° | 50.9° |
| H15 | C27 | N26 | H23 | 63.4° | 74.8° |
| H18 | C4 | C5 | H19 | 1.1° | 0.2° |
