W68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| N20 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| N02 | C02 | sing | 1.39Å | 1.36Å | |
| N01 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| N20 | H8 | sing | 1.01Å | 1.00Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| C03 | H21 | sing | 1.08Å | 1.08Å | |
| C05 | H22 | sing | 1.08Å | 1.08Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C19 | 109.5° | 111.0° |
| C21 | N20 | H8 | 109.5° | 111.0° |
| N20 | C21 | H10 | 109.5° | 109.5° |
| N20 | C21 | H11 | 109.5° | 109.4° |
| N20 | C21 | H12 | 109.4° | 109.5° |
| N20 | C19 | C18 | 110.5° | 109.5° |
| N20 | C19 | H6 | 109.2° | 109.4° |
| N20 | C19 | H7 | 109.2° | 109.4° |
| C19 | N20 | H8 | 109.5° | 111.0° |
| C19 | C18 | C17 | 112.0° | 109.5° |
| C19 | C18 | H4 | 108.8° | 109.5° |
| C19 | C18 | H5 | 108.8° | 109.5° |
| C18 | C19 | H6 | 109.2° | 109.5° |
| C18 | C19 | H7 | 109.2° | 109.5° |
| C18 | C17 | C15 | 110.9° | 109.5° |
| C18 | C17 | H2 | 109.1° | 109.5° |
| C18 | C17 | H3 | 109.1° | 109.5° |
| C17 | C18 | H4 | 108.8° | 109.4° |
| C17 | C18 | H5 | 108.8° | 109.5° |
| C17 | C15 | C16 | 120.5° | 119.9° |
| C17 | C15 | C14 | 119.8° | 120.0° |
| C15 | C17 | H2 | 109.1° | 109.4° |
| C15 | C17 | H3 | 109.1° | 109.5° |
| C16 | C15 | C14 | 119.7° | 120.0° |
| C15 | C16 | C11 | 120.2° | 120.0° |
| C15 | C16 | H14 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H1 | 120.1° | 120.0° |
| C16 | C11 | C09 | 122.7° | 120.0° |
| C16 | C11 | C12 | 119.7° | 120.0° |
| C11 | C16 | H14 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | F13 | 120.5° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| C06 | C08 | C09 | 102.2° | 109.5° |
| C08 | C06 | N01 | 119.0° | 119.6° |
| C08 | C06 | C05 | 120.8° | 119.6° |
| C06 | C08 | H17 | 111.3° | 109.5° |
| C06 | C08 | H18 | 111.2° | 109.5° |
| C08 | C09 | C11 | 114.2° | 109.5° |
| C08 | C09 | H15 | 108.3° | 109.5° |
| C08 | C09 | H16 | 108.3° | 109.5° |
| C09 | C08 | H17 | 111.2° | 109.5° |
| C09 | C08 | H18 | 111.2° | 109.5° |
| N02 | C02 | N01 | 118.8° | 119.7° |
| N02 | C02 | C03 | 121.2° | 119.6° |
| C02 | N02 | H19 | 109.5° | 119.9° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C06 | N01 | C02 | 121.9° | 121.6° |
| N01 | C06 | C05 | 120.1° | 120.9° |
| N01 | C02 | C03 | 119.9° | 120.6° |
| C06 | C05 | C04 | 119.2° | 119.3° |
| C06 | C05 | H22 | 120.4° | 120.3° |
| C02 | C03 | C04 | 119.2° | 119.1° |
| C02 | C03 | H21 | 120.4° | 120.5° |
| C09 | C11 | C12 | 117.7° | 120.0° |
| C11 | C09 | H15 | 108.3° | 109.5° |
| C11 | C09 | H16 | 108.3° | 109.5° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H13 | 119.9° | 120.0° |
| C12 | C13 | F13 | 119.1° | 120.0° |
| C13 | C12 | H13 | 119.8° | 120.0° |
| C05 | C04 | C03 | 119.7° | 118.5° |
| C05 | C04 | C07 | 119.5° | 120.7° |
| C04 | C05 | H22 | 120.4° | 120.4° |
| C03 | C04 | C07 | 120.7° | 120.8° |
| C04 | C03 | H21 | 120.4° | 120.5° |
| C04 | C07 | H23 | 109.5° | 109.4° |
| C04 | C07 | H24 | 109.5° | 109.5° |
| C04 | C07 | H25 | 109.4° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.4° |
| H17 | C08 | H18 | 109.5° | 109.4° |
| H19 | N02 | H20 | 109.5° | 120.0° |
| H23 | C07 | H24 | 109.5° | 109.5° |
| H23 | C07 | H25 | 109.4° | 109.5° |
| H24 | C07 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C19 | H8 | 120.0° | 123.9° |
| C21 | N20 | C19 | C18 | 170.2° | 180.0° |
| C21 | N20 | C19 | H6 | 69.6° | 60.0° |
| C21 | N20 | C19 | H7 | 50.1° | 60.0° |
| N20 | C21 | H10 | H11 | 120.0° | 120.0° |
| N20 | C21 | H10 | H12 | 120.0° | 120.0° |
| N20 | C21 | H11 | H12 | 120.0° | 120.0° |
| N20 | C19 | C18 | H6 | 120.1° | 120.0° |
| N20 | C19 | C18 | H7 | 120.1° | 120.0° |
| N20 | C19 | C18 | C17 | 67.8° | 180.0° |
| N20 | C19 | C18 | H4 | 171.8° | 60.0° |
| N20 | C19 | C18 | H5 | 52.6° | 60.0° |
| N20 | C19 | H6 | H7 | 119.5° | 119.9° |
| C19 | N20 | C21 | H10 | 180.0° | 180.0° |
| C19 | N20 | C21 | H11 | 60.0° | 60.0° |
| C19 | N20 | C21 | H12 | 60.0° | 60.0° |
| C19 | C18 | C17 | H4 | 120.4° | 120.0° |
| C19 | C18 | C17 | H5 | 120.4° | 120.1° |
| C19 | C18 | C17 | C15 | 174.2° | 180.0° |
| C19 | C18 | C17 | H2 | 65.6° | 60.0° |
| C19 | C18 | C17 | H3 | 54.0° | 60.0° |
| C19 | C18 | H4 | H5 | 118.8° | 120.1° |
| C18 | C19 | H6 | H7 | 119.6° | 120.1° |
| C18 | C19 | N20 | H8 | 50.2° | 56.1° |
| C18 | C17 | C15 | H2 | 120.2° | 120.0° |
| C18 | C17 | C15 | H3 | 120.2° | 120.0° |
| C18 | C17 | C15 | C16 | 96.2° | 90.0° |
| C18 | C17 | C15 | C14 | 84.3° | 90.0° |
| C18 | C17 | H2 | H3 | 119.3° | 120.0° |
| C17 | C18 | H4 | H5 | 118.8° | 120.0° |
| C17 | C18 | C19 | H6 | 52.3° | 60.0° |
| C17 | C18 | C19 | H7 | 172.0° | 60.0° |
| C17 | C15 | C16 | C14 | 179.5° | 180.0° |
| C17 | C15 | C16 | C11 | 179.2° | 179.8° |
| C17 | C15 | C14 | C13 | 179.4° | 179.9° |
| C17 | C15 | C14 | H1 | 0.6° | 0.0° |
| C15 | C17 | H2 | H3 | 119.4° | 120.0° |
| C15 | C17 | C18 | H4 | 53.8° | 60.0° |
| C15 | C17 | C18 | H5 | 65.4° | 59.9° |
| C17 | C15 | C16 | H14 | 0.8° | 0.0° |
| C15 | C16 | C11 | H14 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C11 | C09 | 179.7° | 180.0° |
| C15 | C16 | C11 | C12 | 0.5° | 0.5° |
| C16 | C15 | C14 | H1 | 179.9° | 180.0° |
| C16 | C15 | C17 | H2 | 24.0° | 150.0° |
| C16 | C15 | C17 | H3 | 143.6° | 30.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | F13 | 179.6° | 179.7° |
| C14 | C15 | C17 | H2 | 155.5° | 30.0° |
| C14 | C15 | C17 | H3 | 35.9° | 150.0° |
| C14 | C15 | C16 | H14 | 179.7° | 180.0° |
| C16 | C11 | C09 | C08 | 20.2° | 90.5° |
| C16 | C11 | C09 | C12 | 179.8° | 179.5° |
| C16 | C11 | C12 | C13 | 0.5° | 0.5° |
| C16 | C11 | C12 | H13 | 179.5° | 179.5° |
| C16 | C11 | C09 | H15 | 100.5° | 29.5° |
| C16 | C11 | C09 | H16 | 140.9° | 149.5° |
| C14 | C13 | C12 | C11 | 0.3° | 0.3° |
| C14 | C13 | C12 | F13 | 179.7° | 179.7° |
| C14 | C13 | C12 | H13 | 179.8° | 179.8° |
| C06 | C08 | C09 | H17 | 118.8° | 120.1° |
| C06 | C08 | C09 | H18 | 118.8° | 120.0° |
| C08 | C06 | N01 | C05 | 177.9° | 179.7° |
| C08 | C06 | N01 | C02 | 178.6° | 179.9° |
| C06 | C08 | C09 | C11 | 164.1° | 180.0° |
| C08 | C06 | C05 | C04 | 178.3° | 179.8° |
| C06 | C08 | C09 | H15 | 75.1° | 60.0° |
| C06 | C08 | C09 | H16 | 43.5° | 60.0° |
| C06 | C08 | H17 | H18 | 123.4° | 120.0° |
| C08 | C06 | C05 | H22 | 1.7° | 0.1° |
| C09 | C08 | C06 | N01 | 102.4° | 54.7° |
| C09 | C08 | C06 | C05 | 75.5° | 125.0° |
| C08 | C09 | C11 | H15 | 120.7° | 120.0° |
| C08 | C09 | C11 | H16 | 120.7° | 120.0° |
| C08 | C09 | C11 | C12 | 160.0° | 90.0° |
| C08 | C09 | H15 | H16 | 117.9° | 120.0° |
| C09 | C08 | H17 | H18 | 123.4° | 119.9° |
| N02 | C02 | N01 | C06 | 179.8° | 180.0° |
| N02 | C02 | N01 | C03 | 179.9° | 179.9° |
| N02 | C02 | C03 | C04 | 179.4° | 180.0° |
| C02 | N02 | H19 | H20 | 120.0° | 180.0° |
| N02 | C02 | C03 | H21 | 0.6° | 0.1° |
| C06 | N01 | C02 | C03 | 0.3° | 0.0° |
| N01 | C06 | C05 | C04 | 0.5° | 0.5° |
| N01 | C06 | C08 | H17 | 16.4° | 174.8° |
| N01 | C06 | C08 | H18 | 138.8° | 65.3° |
| N01 | C06 | C05 | H22 | 179.5° | 179.8° |
| C02 | N01 | C06 | C05 | 0.7° | 0.2° |
| N01 | C02 | C03 | C04 | 0.5° | 0.1° |
| N01 | C02 | N02 | H19 | 0.0° | 0.0° |
| N01 | C02 | N02 | H20 | 120.0° | 180.0° |
| N01 | C02 | C03 | H21 | 179.6° | 180.0° |
| C06 | C05 | C04 | H22 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.2° | 0.5° |
| C06 | C05 | C04 | C07 | 179.4° | 179.7° |
| C05 | C06 | C08 | H17 | 165.7° | 5.0° |
| C05 | C06 | C08 | H18 | 43.3° | 115.0° |
| C02 | C03 | C04 | C05 | 0.7° | 0.3° |
| C02 | C03 | C04 | H21 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.8° | 179.9° |
| C03 | C02 | N02 | H19 | 179.9° | 179.9° |
| C03 | C02 | N02 | H20 | 59.9° | 0.0° |
| C09 | C11 | C12 | C13 | 179.7° | 180.0° |
| C09 | C11 | C12 | H13 | 0.3° | 0.0° |
| C09 | C11 | C16 | H14 | 0.3° | 0.2° |
| C11 | C09 | H15 | H16 | 117.9° | 120.0° |
| C11 | C09 | C08 | H17 | 45.3° | 59.9° |
| C11 | C09 | C08 | H18 | 77.0° | 60.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | F13 | 179.4° | 180.0° |
| C12 | C11 | C16 | H14 | 179.5° | 179.7° |
| C12 | C11 | C09 | H15 | 79.3° | 150.0° |
| C12 | C11 | C09 | H16 | 39.3° | 30.0° |
| C12 | C13 | C14 | H1 | 179.9° | 180.0° |
| F13 | C13 | C14 | H1 | 0.4° | 0.3° |
| F13 | C13 | C12 | H13 | 0.6° | 0.0° |
| C05 | C04 | C03 | C07 | 179.2° | 179.8° |
| C05 | C04 | C03 | H21 | 179.3° | 179.8° |
| C05 | C04 | C07 | H23 | 89.6° | 89.8° |
| C05 | C04 | C07 | H24 | 150.4° | 30.2° |
| C05 | C04 | C07 | H25 | 30.4° | 150.3° |
| C03 | C04 | C05 | H22 | 179.8° | 179.7° |
| C03 | C04 | C07 | H23 | 89.6° | 90.0° |
| C03 | C04 | C07 | H24 | 30.4° | 150.1° |
| C03 | C04 | C07 | H25 | 150.4° | 30.0° |
| C07 | C04 | C03 | H21 | 0.2° | 0.0° |
| C07 | C04 | C05 | H22 | 0.6° | 0.0° |
| C04 | C07 | H23 | H24 | 120.0° | 120.0° |
| C04 | C07 | H23 | H25 | 120.0° | 120.0° |
| C04 | C07 | H24 | H25 | 120.0° | 120.0° |
| H2 | C17 | C18 | H4 | 174.0° | 180.0° |
| H2 | C17 | C18 | H5 | 54.8° | 60.0° |
| H3 | C17 | C18 | H4 | 66.4° | 60.0° |
| H3 | C17 | C18 | H5 | 174.4° | 180.0° |
| H4 | C18 | C19 | H6 | 68.1° | 180.0° |
| H4 | C18 | C19 | H7 | 51.6° | 60.0° |
| H5 | C18 | C19 | H6 | 172.7° | 60.0° |
| H5 | C18 | C19 | H7 | 67.6° | 180.0° |
| H6 | C19 | N20 | H8 | 170.3° | 63.9° |
| H7 | C19 | N20 | H8 | 70.0° | 176.1° |
| H8 | N20 | C21 | H10 | 60.0° | 56.0° |
| H8 | N20 | C21 | H11 | 60.0° | 63.9° |
| H8 | N20 | C21 | H12 | 180.0° | 176.1° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H15 | C09 | C08 | H17 | 166.0° | 179.9° |
| H15 | C09 | C08 | H18 | 43.7° | 60.0° |
| H16 | C09 | C08 | H17 | 75.4° | 60.1° |
| H16 | C09 | C08 | H18 | 162.3° | 180.0° |
| H23 | C07 | H24 | H25 | 120.0° | 120.0° |
