WFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C29 | sing | 1.46Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C29 | C6 | doub | 1.41Å | 1.37Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| N9 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.35Å | |
| C10 | C29 | sing | 1.40Å | 1.43Å | Aromatic |
| C28 | N11 | sing | 1.48Å | 1.42Å | |
| C12 | N11 | sing | 1.49Å | 1.50Å | |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.55Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| N15 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C28 | sing | 1.54Å | 1.57Å | |
| N15 | HN15 | sing | 1.01Å | 1.00Å | |
| N15 | HN1A | sing | 1.01Å | 1.00Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | C18 | sing | 1.35Å | 1.30Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| O19 | C18 | doub | 1.22Å | 1.22Å | |
| C18 | C20 | sing | 1.48Å | 1.49Å | |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.32Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | F27 | sing | 1.35Å | 1.34Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 110.2° | 109.4° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C1 | C2 | H2A | 109.2° | 109.4° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C3 | C2 | H2A | 109.2° | 109.5° |
| C2 | C3 | C29 | 129.6° | 126.6° |
| C2 | C3 | C4 | 122.9° | 126.6° |
| H2 | C2 | H2A | 109.7° | 109.5° |
| C29 | C3 | C4 | 107.5° | 106.8° |
| C3 | C29 | C6 | 104.2° | 106.3° |
| C3 | C29 | C10 | 141.0° | 135.1° |
| C3 | C4 | N5 | 108.1° | 109.8° |
| C3 | C4 | H4 | 125.9° | 125.1° |
| N5 | C4 | H4 | 126.0° | 125.1° |
| C4 | N5 | C6 | 109.3° | 110.0° |
| C4 | N5 | HN5 | 125.4° | 125.0° |
| N5 | C6 | C29 | 110.8° | 107.1° |
| N5 | C6 | N7 | 124.9° | 134.3° |
| C6 | N5 | HN5 | 125.3° | 125.0° |
| C29 | C6 | N7 | 124.3° | 118.6° |
| C6 | C29 | C10 | 114.9° | 118.6° |
| C6 | N7 | C8 | 119.5° | 120.7° |
| N7 | C8 | N9 | 118.5° | 122.7° |
| N7 | C8 | H8 | 120.7° | 118.6° |
| N9 | C8 | H8 | 120.8° | 118.6° |
| C8 | N9 | C10 | 123.6° | 121.0° |
| N9 | C10 | N11 | 111.0° | 120.8° |
| N9 | C10 | C29 | 119.2° | 118.4° |
| N11 | C10 | C29 | 129.7° | 120.8° |
| C10 | N11 | C28 | 127.6° | 111.0° |
| C10 | N11 | C12 | 123.6° | 111.0° |
| C28 | N11 | C12 | 108.5° | 105.8° |
| N11 | C28 | C14 | 99.1° | 107.0° |
| N11 | C28 | H28 | 113.1° | 110.0° |
| N11 | C28 | H28A | 113.1° | 109.9° |
| N11 | C12 | C13 | 103.9° | 103.2° |
| N11 | C12 | H12 | 111.4° | 110.7° |
| N11 | C12 | H12A | 111.4° | 110.7° |
| C13 | C12 | H12 | 111.4° | 110.7° |
| C13 | C12 | H12A | 111.4° | 110.8° |
| C12 | C13 | C14 | 101.4° | 102.9° |
| C12 | C13 | H13 | 112.2° | 110.7° |
| C12 | C13 | H13A | 112.3° | 110.7° |
| H12 | C12 | H12A | 107.5° | 110.6° |
| C14 | C13 | H13 | 112.3° | 110.7° |
| C14 | C13 | H13A | 112.3° | 110.9° |
| C13 | C14 | C16 | 119.7° | 110.3° |
| C13 | C14 | N15 | 95.7° | 110.3° |
| C13 | C14 | C28 | 99.6° | 105.2° |
| H13 | C13 | H13A | 106.5° | 110.6° |
| C16 | C14 | N15 | 105.4° | 110.3° |
| C16 | C14 | C28 | 116.7° | 110.3° |
| C14 | C16 | N17 | 112.3° | 109.5° |
| C14 | C16 | H16 | 108.5° | 109.5° |
| C14 | C16 | H16A | 108.5° | 109.5° |
| N15 | C14 | C28 | 118.6° | 110.3° |
| C14 | N15 | HN15 | 109.5° | 111.0° |
| C14 | N15 | HN1A | 109.5° | 111.0° |
| C14 | C28 | H28 | 113.1° | 109.9° |
| C14 | C28 | H28A | 113.1° | 109.9° |
| HN15 | N15 | HN1A | 109.4° | 111.1° |
| N17 | C16 | H16 | 108.5° | 109.5° |
| N17 | C16 | H16A | 108.5° | 109.4° |
| C16 | N17 | C18 | 121.8° | 120.0° |
| C16 | N17 | HN17 | 119.1° | 120.0° |
| H16 | C16 | H16A | 110.4° | 109.5° |
| C18 | N17 | HN17 | 119.1° | 120.0° |
| N17 | C18 | O19 | 120.3° | 120.0° |
| N17 | C18 | C20 | 122.2° | 120.0° |
| O19 | C18 | C20 | 117.5° | 120.0° |
| C18 | C20 | C21 | 122.4° | 120.1° |
| C18 | C20 | C26 | 116.5° | 120.1° |
| C21 | C20 | C26 | 121.1° | 119.7° |
| C20 | C21 | C22 | 119.3° | 119.9° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C20 | C26 | C25 | 119.9° | 119.8° |
| C20 | C26 | F27 | 120.7° | 120.1° |
| C22 | C21 | H21 | 120.4° | 120.1° |
| C21 | C22 | C23 | 118.4° | 120.2° |
| C21 | C22 | H22 | 120.8° | 119.9° |
| C23 | C22 | H22 | 120.8° | 119.9° |
| C22 | C23 | C25 | 122.3° | 120.3° |
| C22 | C23 | F24 | 120.7° | 119.8° |
| C25 | C23 | F24 | 116.9° | 119.9° |
| C23 | C25 | C26 | 119.0° | 120.1° |
| C23 | C25 | H25 | 120.5° | 120.0° |
| C26 | C25 | H25 | 120.5° | 119.9° |
| C25 | C26 | F27 | 119.4° | 120.1° |
| H28 | C28 | H28A | 105.6° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C1 | C2 | H2 | H2A | 119.7° | 120.0° |
| C1 | C2 | C3 | C29 | 80.9° | 85.2° |
| C1 | C2 | C3 | C4 | 100.0° | 94.6° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 60.0° | 60.0° |
| H1 | C1 | C2 | H2A | 60.0° | 60.0° |
| H1A | C1 | C2 | C3 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2A | 180.0° | 180.0° |
| H1B | C1 | C2 | C3 | 60.0° | 60.0° |
| H1B | C1 | C2 | H2 | 180.0° | 180.0° |
| H1B | C1 | C2 | H2A | 60.0° | 60.0° |
| C3 | C2 | H2 | H2A | 119.7° | 120.1° |
| C2 | C3 | C29 | C4 | 179.2° | 179.8° |
| C2 | C3 | C4 | N5 | 177.4° | 179.9° |
| C2 | C3 | C4 | H4 | 2.6° | 0.1° |
| C2 | C3 | C29 | C6 | 179.2° | 179.8° |
| C2 | C3 | C29 | C10 | 0.4° | 0.7° |
| H2 | C2 | C3 | C29 | 159.1° | 34.8° |
| H2 | C2 | C3 | C4 | 20.0° | 145.4° |
| H2A | C2 | C3 | C29 | 39.2° | 154.8° |
| H2A | C2 | C3 | C4 | 140.0° | 25.4° |
| C29 | C3 | C4 | N5 | 1.9° | 0.2° |
| C29 | C3 | C4 | H4 | 178.1° | 179.7° |
| C3 | C29 | C6 | N5 | 1.9° | 0.4° |
| C3 | C29 | C6 | C10 | 179.7° | 179.3° |
| C3 | C29 | C6 | N7 | 179.4° | 179.9° |
| C3 | C29 | C10 | N9 | 177.0° | 179.6° |
| C3 | C29 | C10 | N11 | 0.7° | 0.6° |
| C3 | C4 | N5 | H4 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 3.1° | 0.0° |
| C4 | C3 | C29 | C6 | 0.0° | 0.4° |
| C4 | C3 | C29 | C10 | 179.6° | 179.5° |
| C3 | C4 | N5 | HN5 | 176.9° | 179.9° |
| C4 | N5 | C6 | HN5 | 180.0° | 179.9° |
| C4 | N5 | C6 | C29 | 3.1° | 0.2° |
| C4 | N5 | C6 | N7 | 178.1° | 179.9° |
| H4 | C4 | N5 | C6 | 176.9° | 180.0° |
| H4 | C4 | N5 | HN5 | 3.1° | 0.0° |
| N5 | C6 | C29 | N7 | 178.8° | 179.8° |
| N5 | C6 | N7 | C8 | 178.7° | 179.9° |
| N5 | C6 | C29 | C10 | 177.9° | 179.7° |
| C29 | C6 | N7 | C8 | 2.7° | 0.3° |
| C6 | C29 | C10 | N9 | 3.4° | 0.6° |
| C6 | C29 | C10 | N11 | 179.7° | 179.7° |
| C29 | C6 | N5 | HN5 | 176.9° | 179.7° |
| C6 | N7 | C8 | N9 | 3.7° | 0.1° |
| C6 | N7 | C8 | H8 | 176.3° | 180.0° |
| N7 | C6 | C29 | C10 | 0.9° | 0.6° |
| N7 | C6 | N5 | HN5 | 1.9° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | C10 | 1.1° | 0.1° |
| C8 | N9 | C10 | N11 | 179.5° | 180.0° |
| C8 | N9 | C10 | C29 | 2.6° | 0.2° |
| H8 | C8 | N9 | C10 | 178.9° | 180.0° |
| N9 | C10 | N11 | C29 | 176.5° | 179.8° |
| N9 | C10 | N11 | C28 | 174.2° | 58.9° |
| N9 | C10 | N11 | C12 | 0.5° | 58.5° |
| C10 | N11 | C28 | C12 | 174.5° | 120.5° |
| C10 | N11 | C12 | C13 | 164.4° | 159.7° |
| C10 | N11 | C12 | H12 | 75.6° | 81.8° |
| C10 | N11 | C12 | H12A | 44.4° | 41.1° |
| C10 | N11 | C28 | C14 | 137.0° | 145.9° |
| C10 | N11 | C28 | H28 | 17.0° | 26.5° |
| C10 | N11 | C28 | H28A | 103.0° | 94.8° |
| C29 | C10 | N11 | C28 | 9.2° | 120.8° |
| C29 | C10 | N11 | C12 | 177.0° | 121.8° |
| C28 | N11 | C12 | C13 | 10.4° | 39.2° |
| C28 | N11 | C12 | H12 | 109.6° | 157.7° |
| C28 | N11 | C12 | H12A | 130.4° | 79.4° |
| N11 | C28 | C14 | C13 | 51.7° | 1.3° |
| N11 | C28 | C14 | C16 | 177.9° | 117.7° |
| N11 | C28 | C14 | N15 | 50.2° | 120.1° |
| N11 | C28 | C14 | H28 | 120.0° | 119.4° |
| N11 | C28 | C14 | H28A | 120.0° | 119.3° |
| N11 | C28 | H28 | H28A | 124.2° | 121.2° |
| N11 | C12 | C13 | H12 | 120.0° | 118.5° |
| N11 | C12 | C13 | H12A | 120.0° | 118.5° |
| N11 | C12 | H12 | H12A | 122.3° | 123.0° |
| N11 | C12 | C13 | C14 | 23.3° | 37.4° |
| N11 | C12 | C13 | H13 | 96.7° | 81.0° |
| N11 | C12 | C13 | H13A | 143.3° | 155.9° |
| C12 | N11 | C28 | C14 | 37.5° | 25.3° |
| C12 | N11 | C28 | H28 | 157.5° | 94.0° |
| C12 | N11 | C28 | H28A | 82.5° | 144.7° |
| C13 | C12 | H12 | H12A | 122.3° | 123.1° |
| C12 | C13 | C14 | H13 | 120.0° | 118.3° |
| C12 | C13 | C14 | H13A | 120.0° | 118.5° |
| C12 | C13 | H13 | H13A | 123.3° | 123.2° |
| C12 | C13 | C14 | C16 | 173.3° | 140.9° |
| C12 | C13 | C14 | N15 | 75.4° | 97.0° |
| C12 | C13 | C14 | C28 | 44.9° | 21.9° |
| H12 | C12 | C13 | C14 | 143.3° | 155.8° |
| H12 | C12 | C13 | H13 | 23.3° | 37.5° |
| H12 | C12 | C13 | H13A | 96.7° | 85.6° |
| H12A | C12 | C13 | C14 | 96.7° | 81.1° |
| H12A | C12 | C13 | H13 | 143.3° | 160.5° |
| H12A | C12 | C13 | H13A | 23.3° | 37.4° |
| C14 | C13 | H13 | H13A | 123.3° | 123.3° |
| C13 | C14 | C16 | N15 | 106.0° | 122.1° |
| C13 | C14 | C16 | C28 | 120.1° | 115.8° |
| C13 | C14 | N15 | C28 | 104.2° | 115.7° |
| C13 | C14 | N15 | HN15 | 180.0° | 61.5° |
| C13 | C14 | N15 | HN1A | 60.0° | 62.6° |
| C13 | C14 | C16 | N17 | 83.7° | 66.4° |
| C13 | C14 | C16 | H16 | 36.3° | 173.5° |
| C13 | C14 | C16 | H16A | 156.3° | 53.6° |
| C13 | C14 | C28 | H28 | 171.7° | 118.1° |
| C13 | C14 | C28 | H28A | 68.3° | 120.6° |
| H13 | C13 | C14 | C16 | 53.3° | 22.5° |
| H13 | C13 | C14 | N15 | 164.6° | 144.7° |
| H13 | C13 | C14 | C28 | 75.1° | 96.4° |
| H13A | C13 | C14 | C16 | 66.7° | 100.7° |
| H13A | C13 | C14 | N15 | 44.6° | 21.5° |
| H13A | C13 | C14 | C28 | 164.9° | 140.4° |
| C16 | C14 | N15 | C28 | 132.9° | 122.2° |
| C16 | C14 | N15 | HN15 | 57.1° | 60.6° |
| C16 | C14 | N15 | HN1A | 62.9° | 175.3° |
| C14 | C16 | N17 | H16 | 120.0° | 120.1° |
| C14 | C16 | N17 | H16A | 120.0° | 120.0° |
| C14 | C16 | H16 | H16A | 118.8° | 120.0° |
| C14 | C16 | N17 | C18 | 86.8° | 180.0° |
| C14 | C16 | N17 | HN17 | 93.2° | 0.1° |
| C16 | C14 | C28 | H28 | 57.9° | 122.9° |
| C16 | C14 | C28 | H28A | 62.1° | 1.6° |
| C14 | N15 | HN15 | HN1A | 120.0° | 124.0° |
| N15 | C14 | C16 | N17 | 170.4° | 55.7° |
| N15 | C14 | C16 | H16 | 69.6° | 64.4° |
| N15 | C14 | C16 | H16A | 50.4° | 175.6° |
| N15 | C14 | C28 | H28 | 69.8° | 0.7° |
| N15 | C14 | C28 | H28A | 170.2° | 120.5° |
| C28 | C14 | N15 | HN15 | 75.8° | 177.2° |
| C28 | C14 | N15 | HN1A | 164.2° | 53.2° |
| C28 | C14 | C16 | N17 | 36.5° | 177.8° |
| C28 | C14 | C16 | H16 | 156.4° | 57.8° |
| C28 | C14 | C16 | H16A | 83.6° | 62.2° |
| C14 | C28 | H28 | H28A | 124.2° | 121.2° |
| N17 | C16 | H16 | H16A | 118.9° | 120.0° |
| C16 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C16 | N17 | C18 | O19 | 1.0° | 0.0° |
| C16 | N17 | C18 | C20 | 179.8° | 180.0° |
| H16 | C16 | N17 | C18 | 33.2° | 60.0° |
| H16 | C16 | N17 | HN17 | 146.8° | 120.0° |
| H16A | C16 | N17 | C18 | 153.2° | 60.0° |
| H16A | C16 | N17 | HN17 | 26.8° | 120.0° |
| N17 | C18 | O19 | C20 | 179.2° | 180.0° |
| N17 | C18 | C20 | C21 | 32.3° | 0.3° |
| N17 | C18 | C20 | C26 | 149.8° | 180.0° |
| HN17 | N17 | C18 | O19 | 179.0° | 180.0° |
| HN17 | N17 | C18 | C20 | 0.2° | 0.0° |
| O19 | C18 | C20 | C21 | 146.9° | 179.7° |
| O19 | C18 | C20 | C26 | 31.0° | 0.0° |
| C18 | C20 | C21 | C26 | 177.8° | 179.7° |
| C18 | C20 | C21 | C22 | 179.9° | 180.0° |
| C18 | C20 | C21 | H21 | 0.1° | 0.1° |
| C18 | C20 | C26 | C25 | 179.5° | 179.7° |
| C18 | C20 | C26 | F27 | 2.4° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C20 | C26 | C25 | 2.5° | 0.6° |
| C21 | C20 | C26 | F27 | 179.6° | 179.7° |
| C26 | C20 | C21 | C22 | 2.0° | 0.3° |
| C26 | C20 | C21 | H21 | 177.9° | 179.8° |
| C20 | C26 | C25 | C23 | 1.0° | 0.5° |
| C20 | C26 | C25 | F27 | 177.1° | 179.8° |
| C20 | C26 | C25 | H25 | 179.0° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C25 | 1.5° | 0.1° |
| C21 | C22 | C23 | F24 | 179.3° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.9° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| C22 | C23 | C25 | F24 | 177.9° | 179.9° |
| C22 | C23 | C25 | C26 | 1.0° | 0.2° |
| C22 | C23 | C25 | H25 | 179.0° | 179.9° |
| H22 | C22 | C23 | C25 | 178.6° | 180.0° |
| H22 | C22 | C23 | F24 | 0.7° | 0.1° |
| C23 | C25 | C26 | H25 | 180.0° | 179.7° |
| C23 | C25 | C26 | F27 | 178.1° | 179.7° |
| F24 | C23 | C25 | C26 | 178.9° | 179.7° |
| F24 | C23 | C25 | H25 | 1.1° | 0.0° |
| H25 | C25 | C26 | F27 | 1.9° | 0.0° |
