W69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N20 | sing | 1.47Å | 1.46Å | |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| N20 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N01 | C06 | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.40Å | 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 | 1.35Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| C03 | H23 | sing | 1.08Å | 1.08Å | |
| C05 | H24 | sing | 1.08Å | 1.08Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N20 | C21 | 108.7° | 111.0° |
| C22 | N20 | C19 | 110.0° | 111.0° |
| N20 | C22 | H13 | 109.5° | 109.5° |
| N20 | C22 | H14 | 109.5° | 109.5° |
| N20 | C22 | H15 | 109.5° | 109.5° |
| C21 | N20 | C19 | 109.1° | 111.0° |
| N20 | C21 | H10 | 109.5° | 109.4° |
| N20 | C21 | H11 | 109.4° | 109.4° |
| N20 | C21 | H12 | 109.5° | 109.4° |
| N20 | C19 | C18 | 111.8° | 109.5° |
| N20 | C19 | H7 | 108.9° | 109.5° |
| N20 | C19 | H8 | 108.9° | 109.5° |
| C19 | C18 | C17 | 109.7° | 109.5° |
| C19 | C18 | H5 | 109.4° | 109.5° |
| C19 | C18 | H6 | 109.4° | 109.4° |
| C18 | C19 | H7 | 108.9° | 109.5° |
| C18 | C19 | H8 | 108.9° | 109.5° |
| C18 | C17 | C15 | 114.2° | 109.5° |
| C18 | C17 | H3 | 108.3° | 109.5° |
| C18 | C17 | H4 | 108.3° | 109.5° |
| C17 | C18 | H5 | 109.4° | 109.5° |
| C17 | C18 | H6 | 109.4° | 109.5° |
| C17 | C15 | C16 | 117.2° | 120.0° |
| C17 | C15 | C14 | 123.3° | 120.0° |
| C15 | C17 | H3 | 108.3° | 109.5° |
| C15 | C17 | H4 | 108.3° | 109.4° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C15 | C16 | C11 | 120.3° | 120.1° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H2 | 120.0° | 120.0° |
| C16 | C11 | C09 | 119.9° | 120.0° |
| C16 | C11 | C12 | 120.4° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.0° |
| C06 | C08 | C09 | 101.0° | 109.5° |
| C08 | C06 | N01 | 119.7° | 119.6° |
| C08 | C06 | C05 | 119.3° | 119.6° |
| C06 | C08 | H19 | 111.5° | 109.4° |
| C06 | C08 | H20 | 111.5° | 109.5° |
| C08 | C09 | C11 | 111.9° | 109.5° |
| C08 | C09 | H17 | 108.9° | 109.5° |
| C08 | C09 | H18 | 108.8° | 109.5° |
| C09 | C08 | H19 | 111.5° | 109.5° |
| C09 | C08 | H20 | 111.6° | 109.5° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | F13 | 121.5° | 120.0° |
| C13 | C14 | H2 | 120.0° | 120.0° |
| C06 | N01 | C02 | 120.2° | 121.7° |
| N01 | C06 | C05 | 120.9° | 120.8° |
| N01 | C02 | N02 | 118.6° | 119.7° |
| N01 | C02 | C03 | 120.9° | 120.6° |
| N02 | C02 | C03 | 120.5° | 119.7° |
| C02 | N02 | H21 | 109.5° | 120.0° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C06 | C05 | C04 | 120.1° | 119.4° |
| C06 | C05 | H24 | 120.0° | 120.3° |
| C02 | C03 | C04 | 119.6° | 119.1° |
| C02 | C03 | H23 | 120.2° | 120.5° |
| C09 | C11 | C12 | 119.6° | 120.0° |
| C11 | C09 | H17 | 108.8° | 109.5° |
| C11 | C09 | H18 | 108.9° | 109.4° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H1 | 120.2° | 120.0° |
| C12 | C13 | F13 | 118.4° | 120.0° |
| C13 | C12 | H1 | 120.1° | 120.0° |
| C05 | C04 | C03 | 118.4° | 118.5° |
| C05 | C04 | C07 | 119.6° | 120.8° |
| C04 | C05 | H24 | 120.0° | 120.3° |
| C03 | C04 | C07 | 122.0° | 120.7° |
| C04 | C03 | H23 | 120.2° | 120.5° |
| C04 | C07 | H25 | 109.5° | 109.4° |
| C04 | C07 | H26 | 109.5° | 109.4° |
| C04 | C07 | H27 | 109.4° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.4° | 109.5° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
| H17 | C09 | H18 | 109.5° | 109.4° |
| H19 | C08 | H20 | 109.5° | 109.5° |
| H21 | N02 | H22 | 109.5° | 120.0° |
| H25 | C07 | H26 | 109.5° | 109.5° |
| H25 | C07 | H27 | 109.4° | 109.5° |
| H26 | C07 | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N20 | C21 | C19 | 120.0° | 124.0° |
| C22 | N20 | C19 | C18 | 94.3° | 170.0° |
| C22 | N20 | C19 | H7 | 26.0° | 70.0° |
| C22 | N20 | C19 | H8 | 145.3° | 50.0° |
| C22 | N20 | C21 | H10 | 180.0° | 64.0° |
| C22 | N20 | C21 | H11 | 60.0° | 56.0° |
| C22 | N20 | C21 | H12 | 60.0° | 176.0° |
| N20 | C22 | H13 | H14 | 120.0° | 120.0° |
| N20 | C22 | H13 | H15 | 120.0° | 120.0° |
| N20 | C22 | H14 | H15 | 120.0° | 119.9° |
| C21 | N20 | C19 | C18 | 146.5° | 66.1° |
| C21 | N20 | C19 | H7 | 93.2° | 54.0° |
| C21 | N20 | C19 | H8 | 26.1° | 173.9° |
| N20 | C21 | H10 | H11 | 120.0° | 119.9° |
| N20 | C21 | H10 | H12 | 120.0° | 120.0° |
| N20 | C21 | H11 | H12 | 120.0° | 119.9° |
| C21 | N20 | C22 | H13 | 180.0° | 176.0° |
| C21 | N20 | C22 | H14 | 60.0° | 56.0° |
| C21 | N20 | C22 | H15 | 60.0° | 63.9° |
| N20 | C19 | C18 | H7 | 120.3° | 120.1° |
| N20 | C19 | C18 | H8 | 120.4° | 120.0° |
| N20 | C19 | C18 | C17 | 61.1° | 180.0° |
| N20 | C19 | C18 | H5 | 58.9° | 60.0° |
| N20 | C19 | C18 | H6 | 178.9° | 60.0° |
| N20 | C19 | H7 | H8 | 119.0° | 120.0° |
| C19 | N20 | C21 | H10 | 60.1° | 60.0° |
| C19 | N20 | C21 | H11 | 60.0° | 180.0° |
| C19 | N20 | C21 | H12 | 180.0° | 60.0° |
| C19 | N20 | C22 | H13 | 60.6° | 60.0° |
| C19 | N20 | C22 | H14 | 179.4° | 179.9° |
| C19 | N20 | C22 | H15 | 59.4° | 60.0° |
| C19 | C18 | C17 | H5 | 120.0° | 120.0° |
| C19 | C18 | C17 | H6 | 120.0° | 120.0° |
| C19 | C18 | C17 | C15 | 162.1° | 180.0° |
| C19 | C18 | C17 | H3 | 41.4° | 60.0° |
| C19 | C18 | C17 | H4 | 77.2° | 60.0° |
| C19 | C18 | H5 | H6 | 119.9° | 120.0° |
| C18 | C19 | H7 | H8 | 118.9° | 120.0° |
| C18 | C17 | C15 | H3 | 120.7° | 120.0° |
| C18 | C17 | C15 | H4 | 120.7° | 120.0° |
| C18 | C17 | C15 | C16 | 175.9° | 90.0° |
| C18 | C17 | C15 | C14 | 4.2° | 89.7° |
| C18 | C17 | H3 | H4 | 117.8° | 120.0° |
| C17 | C18 | H5 | H6 | 119.9° | 120.0° |
| C17 | C18 | C19 | H7 | 178.6° | 60.0° |
| C17 | C18 | C19 | H8 | 59.3° | 60.0° |
| C17 | C15 | C16 | C14 | 179.9° | 179.7° |
| C17 | C15 | C16 | C11 | 179.9° | 180.0° |
| C17 | C15 | C14 | C13 | 179.8° | 179.7° |
| C17 | C15 | C14 | H2 | 0.2° | 0.2° |
| C15 | C17 | H3 | H4 | 117.8° | 120.0° |
| C15 | C17 | C18 | H5 | 77.9° | 60.0° |
| C15 | C17 | C18 | H6 | 42.1° | 60.0° |
| C17 | C15 | C16 | H16 | 0.1° | 0.3° |
| C15 | C16 | C11 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C11 | C09 | 179.8° | 179.9° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C16 | C15 | C14 | H2 | 179.9° | 179.9° |
| C16 | C15 | C17 | H3 | 63.4° | 150.0° |
| C16 | C15 | C17 | H4 | 55.2° | 30.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.3° |
| C15 | C14 | C13 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | F13 | 179.9° | 179.7° |
| C14 | C15 | C17 | H3 | 116.5° | 30.3° |
| C14 | C15 | C17 | H4 | 124.9° | 150.3° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C16 | C11 | C09 | C08 | 5.5° | 90.0° |
| C16 | C11 | C09 | C12 | 179.8° | 179.6° |
| C16 | C11 | C12 | C13 | 0.0° | 0.5° |
| C16 | C11 | C12 | H1 | 180.0° | 179.5° |
| C16 | C11 | C09 | H17 | 114.9° | 150.0° |
| C16 | C11 | C09 | H18 | 125.8° | 30.0° |
| C06 | C08 | C09 | H19 | 118.6° | 119.9° |
| C06 | C08 | C09 | H20 | 118.6° | 120.0° |
| C08 | C06 | N01 | C05 | 176.9° | 179.7° |
| C08 | C06 | N01 | C02 | 178.4° | 180.0° |
| C06 | C08 | C09 | C11 | 179.1° | 180.0° |
| C08 | C06 | C05 | C04 | 178.2° | 179.8° |
| C06 | C08 | C09 | H17 | 58.7° | 60.0° |
| C06 | C08 | C09 | H18 | 60.5° | 60.0° |
| C06 | C08 | H19 | H20 | 123.9° | 120.0° |
| C08 | C06 | C05 | H24 | 1.8° | 0.0° |
| C09 | C08 | C06 | N01 | 84.0° | 54.7° |
| C09 | C08 | C06 | C05 | 93.0° | 125.0° |
| C08 | C09 | C11 | H17 | 120.4° | 120.1° |
| C08 | C09 | C11 | H18 | 120.4° | 120.0° |
| C08 | C09 | C11 | C12 | 174.3° | 90.5° |
| C08 | C09 | H17 | H18 | 118.9° | 120.0° |
| C09 | C08 | H19 | H20 | 123.9° | 120.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | F13 | 180.0° | 179.7° |
| C14 | C13 | C12 | H1 | 179.9° | 179.7° |
| C06 | N01 | C02 | N02 | 179.6° | 180.0° |
| C06 | N01 | C02 | C03 | 0.9° | 0.1° |
| N01 | C06 | C05 | C04 | 1.3° | 0.5° |
| N01 | C06 | C08 | H19 | 34.6° | 174.7° |
| N01 | C06 | C08 | H20 | 157.4° | 65.3° |
| N01 | C06 | C05 | H24 | 178.7° | 179.7° |
| N01 | C02 | N02 | C03 | 179.5° | 179.9° |
| C02 | N01 | C06 | C05 | 1.5° | 0.3° |
| N01 | C02 | C03 | C04 | 0.1° | 0.1° |
| N01 | C02 | N02 | H21 | 0.0° | 0.0° |
| N01 | C02 | N02 | H22 | 120.0° | 180.0° |
| N01 | C02 | C03 | H23 | 179.8° | 180.0° |
| N02 | C02 | C03 | C04 | 179.6° | 180.0° |
| C02 | N02 | H21 | H22 | 120.0° | 180.0° |
| N02 | C02 | C03 | H23 | 0.4° | 0.1° |
| C06 | C05 | C04 | H24 | 180.0° | 179.8° |
| C06 | C05 | C04 | C03 | 0.5° | 0.5° |
| C06 | C05 | C04 | C07 | 178.9° | 179.8° |
| C05 | C06 | C08 | H19 | 148.4° | 5.0° |
| C05 | C06 | C08 | H20 | 25.7° | 115.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.3° |
| C02 | C03 | C04 | H23 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.5° | 179.9° |
| C03 | C02 | N02 | H21 | 179.5° | 179.9° |
| C03 | C02 | N02 | H22 | 59.5° | 0.1° |
| C09 | C11 | C12 | C13 | 179.8° | 180.0° |
| C09 | C11 | C12 | H1 | 0.2° | 0.1° |
| C09 | C11 | C16 | H16 | 0.2° | 0.2° |
| C11 | C09 | H17 | H18 | 118.9° | 119.9° |
| C11 | C09 | C08 | H19 | 62.3° | 60.0° |
| C11 | C09 | C08 | H20 | 60.5° | 60.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | F13 | 179.9° | 179.9° |
| C12 | C11 | C16 | H16 | 180.0° | 179.8° |
| C12 | C11 | C09 | H17 | 65.3° | 29.6° |
| C12 | C11 | C09 | H18 | 54.0° | 149.5° |
| C12 | C13 | C14 | H2 | 179.8° | 179.9° |
| F13 | C13 | C12 | H1 | 0.1° | 0.0° |
| F13 | C13 | C14 | H2 | 0.1° | 0.2° |
| C05 | C04 | C03 | C07 | 179.4° | 179.8° |
| C05 | C04 | C03 | H23 | 180.0° | 179.8° |
| C05 | C04 | C07 | H25 | 89.7° | 89.8° |
| C05 | C04 | C07 | H26 | 150.3° | 30.2° |
| C05 | C04 | C07 | H27 | 30.3° | 150.3° |
| C03 | C04 | C05 | H24 | 179.5° | 179.7° |
| C03 | C04 | C07 | H25 | 89.7° | 90.0° |
| C03 | C04 | C07 | H26 | 30.3° | 150.1° |
| C03 | C04 | C07 | H27 | 150.3° | 30.0° |
| C07 | C04 | C03 | H23 | 0.5° | 0.1° |
| C07 | C04 | C05 | H24 | 1.1° | 0.0° |
| C04 | C07 | H25 | H26 | 120.0° | 119.9° |
| C04 | C07 | H25 | H27 | 120.0° | 120.0° |
| C04 | C07 | H26 | H27 | 120.0° | 120.0° |
| H3 | C17 | C18 | H5 | 161.5° | 180.0° |
| H3 | C17 | C18 | H6 | 78.6° | 60.0° |
| H4 | C17 | C18 | H5 | 42.9° | 60.0° |
| H4 | C17 | C18 | H6 | 162.8° | 180.0° |
| H5 | C18 | C19 | H7 | 61.4° | 180.0° |
| H5 | C18 | C19 | H8 | 179.3° | 60.0° |
| H6 | C18 | C19 | H7 | 58.5° | 60.0° |
| H6 | C18 | C19 | H8 | 60.8° | 180.0° |
| H10 | C21 | H11 | H12 | 120.0° | 120.1° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
| H17 | C09 | C08 | H19 | 177.4° | 179.9° |
| H17 | C09 | C08 | H20 | 59.9° | 60.0° |
| H18 | C09 | C08 | H19 | 58.1° | 60.0° |
| H18 | C09 | C08 | H20 | 179.1° | 180.0° |
| H25 | C07 | H26 | H27 | 120.0° | 120.1° |
