W47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F30 | C29 | sing | 1.40Å | 1.36Å | |
| F32 | C29 | sing | 1.40Å | 1.36Å | |
| C29 | F31 | sing | 1.40Å | 1.36Å | |
| C29 | C10 | sing | 1.51Å | 1.49Å | |
| N6 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N6 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.44Å | |
| C4 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.38Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| F25 | C24 | sing | 1.35Å | 1.34Å | |
| C26 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| C15 | C18 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| F28 | C27 | sing | 1.35Å | 1.34Å | |
| C27 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C19 | N20 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N20 | H16 | sing | 1.01Å | 1.00Å | |
| N20 | H17 | sing | 1.01Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F30 | C29 | F32 | 106.2° | 109.5° |
| F30 | C29 | F31 | 105.8° | 109.5° |
| F30 | C29 | C10 | 112.4° | 109.5° |
| F32 | C29 | F31 | 106.7° | 109.5° |
| F32 | C29 | C10 | 112.3° | 109.4° |
| F31 | C29 | C10 | 112.9° | 109.4° |
| C29 | C10 | C9 | 119.3° | 119.9° |
| C29 | C10 | C11 | 120.5° | 119.9° |
| N5 | N6 | C2 | 103.8° | 108.5° |
| N6 | N5 | C4 | 113.2° | 107.7° |
| N6 | N5 | H19 | 123.4° | 126.2° |
| N6 | C2 | C1 | 120.4° | 125.7° |
| N6 | C2 | C3 | 112.2° | 108.6° |
| N5 | C4 | C8 | 123.4° | 126.3° |
| N5 | C4 | C3 | 106.1° | 107.3° |
| C4 | N5 | H19 | 123.4° | 126.1° |
| C10 | C9 | C8 | 119.4° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.3° |
| C10 | C9 | H15 | 120.3° | 120.0° |
| C9 | C8 | C4 | 120.9° | 120.1° |
| C9 | C8 | C13 | 120.0° | 119.7° |
| C8 | C9 | H15 | 120.3° | 120.1° |
| C10 | C11 | C12 | 120.5° | 120.3° |
| C10 | C11 | H4 | 119.7° | 119.9° |
| C1 | C2 | C3 | 127.5° | 125.7° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C3 | C4 | 104.6° | 107.9° |
| C2 | C3 | H14 | 127.7° | 126.1° |
| C8 | C4 | C3 | 130.4° | 126.4° |
| C4 | C8 | C13 | 119.1° | 120.2° |
| C4 | C3 | H14 | 127.7° | 126.0° |
| C8 | C13 | C12 | 121.2° | 119.8° |
| C8 | C13 | O14 | 116.7° | 120.1° |
| C11 | C12 | C13 | 118.6° | 120.1° |
| C12 | C11 | H4 | 119.7° | 119.8° |
| C11 | C12 | H5 | 120.7° | 119.9° |
| C12 | C13 | O14 | 122.1° | 120.1° |
| C13 | C12 | H5 | 120.7° | 120.0° |
| C13 | O14 | C15 | 110.1° | 117.0° |
| O14 | C15 | C17 | 116.4° | 117.5° |
| O14 | C15 | C18 | 114.0° | 117.5° |
| O14 | C15 | H6 | 118.7° | 115.5° |
| F25 | C24 | C26 | 119.5° | 120.0° |
| F25 | C24 | C23 | 119.8° | 120.0° |
| C24 | C26 | C27 | 119.1° | 119.9° |
| C26 | C24 | C23 | 120.7° | 120.0° |
| C24 | C26 | H13 | 120.4° | 120.1° |
| C26 | C27 | F28 | 119.4° | 120.0° |
| C26 | C27 | C21 | 120.7° | 120.0° |
| C27 | C26 | H13 | 120.5° | 120.0° |
| C17 | C15 | C18 | 60.4° | 60.0° |
| C15 | C17 | C18 | 60.7° | 60.0° |
| C17 | C15 | H6 | 117.3° | 117.5° |
| C15 | C17 | H7 | 119.9° | 117.5° |
| C15 | C17 | H8 | 119.9° | 117.5° |
| C15 | C18 | C17 | 58.9° | 60.0° |
| C15 | C18 | C21 | 118.7° | 117.5° |
| C15 | C18 | C19 | 117.0° | 117.5° |
| C18 | C15 | H6 | 116.8° | 117.5° |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C24 | C23 | H12 | 120.1° | 120.0° |
| F28 | C27 | C21 | 119.8° | 120.0° |
| C27 | C21 | C22 | 119.7° | 120.0° |
| C27 | C21 | C18 | 120.5° | 120.0° |
| C17 | C18 | C21 | 116.1° | 117.5° |
| C17 | C18 | C19 | 117.8° | 117.5° |
| C18 | C17 | H7 | 119.9° | 117.5° |
| C18 | C17 | H8 | 119.9° | 117.5° |
| C23 | C22 | C21 | 120.0° | 120.1° |
| C23 | C22 | H11 | 120.0° | 119.9° |
| C22 | C23 | H12 | 120.1° | 120.0° |
| C22 | C21 | C18 | 119.8° | 120.0° |
| C21 | C22 | H11 | 120.0° | 120.0° |
| C21 | C18 | C19 | 116.2° | 115.6° |
| C18 | C19 | N20 | 112.8° | 109.5° |
| C18 | C19 | H9 | 108.6° | 109.5° |
| C18 | C19 | H10 | 108.6° | 109.4° |
| N20 | C19 | H9 | 108.6° | 109.5° |
| N20 | C19 | H10 | 108.6° | 109.4° |
| C19 | N20 | H16 | 109.5° | 111.0° |
| C19 | N20 | H17 | 109.5° | 111.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 115.6° |
| H9 | C19 | H10 | 109.4° | 109.5° |
| H16 | N20 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F30 | C29 | F32 | F31 | 112.5° | 120.1° |
| F30 | C29 | F32 | C10 | 123.2° | 120.0° |
| F30 | C29 | F31 | C10 | 123.4° | 120.0° |
| F30 | C29 | C10 | C9 | 58.0° | 60.3° |
| F30 | C29 | C10 | C11 | 122.1° | 119.9° |
| F32 | C29 | F31 | C10 | 123.8° | 120.0° |
| F32 | C29 | C10 | C9 | 61.6° | 59.7° |
| F32 | C29 | C10 | C11 | 118.2° | 120.0° |
| F31 | C29 | C10 | C9 | 177.7° | 179.7° |
| F31 | C29 | C10 | C11 | 2.5° | 0.0° |
| C29 | C10 | C9 | C11 | 179.9° | 179.8° |
| C29 | C10 | C9 | C8 | 180.0° | 179.7° |
| C29 | C10 | C11 | C12 | 180.0° | 179.9° |
| C29 | C10 | C11 | H4 | 0.1° | 0.1° |
| C29 | C10 | C9 | H15 | 0.0° | 0.3° |
| N6 | N5 | C4 | H19 | 180.0° | 179.7° |
| N5 | N6 | C2 | C1 | 180.0° | 179.9° |
| N5 | N6 | C2 | C3 | 0.1° | 0.4° |
| N6 | N5 | C4 | C8 | 179.6° | 179.7° |
| N6 | N5 | C4 | C3 | 0.1° | 0.2° |
| C2 | N6 | N5 | C4 | 0.0° | 0.4° |
| N6 | C2 | C1 | C3 | 179.9° | 179.6° |
| N6 | C2 | C3 | C4 | 0.2° | 0.3° |
| N6 | C2 | C1 | H1 | 0.0° | 90.3° |
| N6 | C2 | C1 | H2 | 120.0° | 29.6° |
| N6 | C2 | C1 | H3 | 120.0° | 149.6° |
| N6 | C2 | C3 | H14 | 179.9° | 179.7° |
| C2 | N6 | N5 | H19 | 180.0° | 179.8° |
| N5 | C4 | C8 | C9 | 35.4° | 139.8° |
| N5 | C4 | C3 | C2 | 0.2° | 0.0° |
| N5 | C4 | C8 | C3 | 179.4° | 180.0° |
| N5 | C4 | C8 | C13 | 145.1° | 40.0° |
| N5 | C4 | C3 | H14 | 179.9° | 180.0° |
| C10 | C9 | C8 | H15 | 180.0° | 179.4° |
| C10 | C9 | C8 | C4 | 179.5° | 179.7° |
| C10 | C9 | C8 | C13 | 0.0° | 0.5° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H4 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C9 | C8 | C4 | C13 | 179.5° | 179.7° |
| C9 | C8 | C4 | C3 | 145.2° | 40.3° |
| C9 | C8 | C13 | C12 | 0.1° | 0.2° |
| C9 | C8 | C13 | O14 | 179.9° | 179.7° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | H15 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H14 | 0.0° | 0.0° |
| C2 | C3 | C4 | C8 | 179.6° | 180.0° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 90.0° |
| C3 | C2 | C1 | H2 | 59.9° | 150.0° |
| C3 | C2 | C1 | H3 | 60.1° | 30.0° |
| C4 | C8 | C13 | C12 | 179.6° | 180.0° |
| C4 | C8 | C13 | O14 | 0.4° | 0.0° |
| C8 | C4 | C3 | H14 | 0.4° | 0.0° |
| C4 | C8 | C9 | H15 | 0.5° | 0.3° |
| C8 | C4 | N5 | H19 | 0.4° | 0.0° |
| C3 | C4 | C8 | C13 | 34.3° | 140.0° |
| C3 | C4 | N5 | H19 | 179.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.1° | 0.1° |
| C8 | C13 | C12 | O14 | 180.0° | 180.0° |
| C8 | C13 | O14 | C15 | 179.7° | 174.6° |
| C8 | C13 | C12 | H5 | 179.9° | 180.0° |
| C13 | C8 | C9 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | O14 | 179.9° | 180.0° |
| C12 | C13 | O14 | C15 | 0.3° | 5.4° |
| C13 | C12 | C11 | H4 | 179.9° | 180.0° |
| C13 | O14 | C15 | C17 | 94.6° | 146.3° |
| C13 | O14 | C15 | C18 | 162.1° | 145.1° |
| O14 | C13 | C12 | H5 | 0.1° | 0.0° |
| C13 | O14 | C15 | H6 | 54.3° | 0.6° |
| O14 | C15 | C17 | C18 | 103.8° | 107.5° |
| O14 | C15 | C17 | H6 | 149.3° | 145.0° |
| O14 | C15 | C18 | H6 | 144.4° | 145.1° |
| O14 | C15 | C18 | C21 | 3.1° | 0.0° |
| O14 | C15 | C18 | C19 | 144.4° | 145.0° |
| O14 | C15 | C17 | H7 | 146.5° | 145.0° |
| O14 | C15 | C17 | H8 | 5.8° | 0.0° |
| F25 | C24 | C26 | C23 | 180.0° | 180.0° |
| F25 | C24 | C26 | C27 | 180.0° | 179.8° |
| F25 | C24 | C23 | C22 | 180.0° | 180.0° |
| F25 | C24 | C23 | H12 | 0.0° | 0.0° |
| F25 | C24 | C26 | H13 | 0.0° | 0.0° |
| C24 | C26 | C27 | H13 | 180.0° | 179.7° |
| C24 | C26 | C27 | F28 | 180.0° | 180.0° |
| C24 | C26 | C27 | C21 | 0.0° | 0.5° |
| C26 | C24 | C23 | C22 | 0.1° | 0.0° |
| C26 | C24 | C23 | H12 | 179.9° | 180.0° |
| C27 | C26 | C24 | C23 | 0.1° | 0.2° |
| C26 | C27 | F28 | C21 | 180.0° | 179.5° |
| C26 | C27 | C21 | C22 | 0.0° | 0.5° |
| C26 | C27 | C21 | C18 | 179.9° | 179.7° |
| C17 | C15 | C18 | H6 | 107.7° | 107.5° |
| C15 | C17 | C18 | H7 | 109.6° | 107.5° |
| C15 | C17 | C18 | H8 | 109.6° | 107.5° |
| C15 | C17 | C18 | C21 | 109.2° | 107.5° |
| C17 | C15 | C18 | C19 | 107.6° | 107.5° |
| C15 | C17 | H7 | H8 | 144.4° | 145.7° |
| C15 | C18 | C21 | C27 | 64.5° | 65.4° |
| C15 | C18 | C21 | C22 | 115.6° | 114.4° |
| C15 | C18 | C21 | C19 | 147.7° | 145.6° |
| C15 | C18 | C19 | N20 | 137.3° | 180.0° |
| C15 | C18 | C19 | H9 | 102.2° | 60.0° |
| C15 | C18 | C19 | H10 | 16.7° | 60.1° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C26 | H13 | 180.0° | 180.0° |
| F28 | C27 | C21 | C22 | 180.0° | 180.0° |
| F28 | C27 | C21 | C18 | 0.1° | 0.2° |
| F28 | C27 | C26 | H13 | 0.0° | 0.2° |
| C27 | C21 | C18 | C17 | 131.7° | 134.0° |
| C27 | C21 | C22 | C23 | 0.0° | 0.3° |
| C27 | C21 | C22 | C18 | 179.9° | 179.7° |
| C27 | C21 | C18 | C19 | 83.3° | 80.2° |
| C27 | C21 | C22 | H11 | 180.0° | 179.7° |
| C21 | C27 | C26 | H13 | 180.0° | 179.7° |
| C17 | C18 | C21 | C22 | 48.4° | 45.7° |
| C17 | C18 | C21 | C19 | 145.0° | 145.7° |
| C17 | C18 | C19 | N20 | 70.0° | 111.4° |
| C18 | C17 | H7 | H8 | 144.4° | 145.7° |
| C17 | C18 | C19 | H9 | 169.5° | 128.6° |
| C17 | C18 | C19 | H10 | 50.5° | 8.6° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C23 | C22 | C21 | C18 | 179.9° | 180.0° |
| C22 | C21 | C18 | C19 | 96.6° | 100.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C18 | C19 | N20 | 74.4° | 34.3° |
| C21 | C18 | C15 | H6 | 147.4° | 145.0° |
| C21 | C18 | C17 | H7 | 141.2° | 145.0° |
| C21 | C18 | C17 | H8 | 0.5° | 0.0° |
| C21 | C18 | C19 | H9 | 46.1° | 85.7° |
| C21 | C18 | C19 | H10 | 165.0° | 154.3° |
| C18 | C21 | C22 | H11 | 0.1° | 0.0° |
| C18 | C19 | N20 | H9 | 120.5° | 120.0° |
| C18 | C19 | N20 | H10 | 120.5° | 120.0° |
| C19 | C18 | C15 | H6 | 0.1° | 0.0° |
| C19 | C18 | C17 | H7 | 3.2° | 0.0° |
| C19 | C18 | C17 | H8 | 144.0° | 145.1° |
| C18 | C19 | H9 | H10 | 118.5° | 120.0° |
| C18 | C19 | N20 | H16 | 180.0° | 180.0° |
| C18 | C19 | N20 | H17 | 60.0° | 56.0° |
| N20 | C19 | H9 | H10 | 118.5° | 120.0° |
| C19 | N20 | H16 | H17 | 120.0° | 123.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H5 | 0.1° | 0.0° |
| H6 | C15 | C17 | H7 | 2.8° | 0.0° |
| H6 | C15 | C17 | H8 | 143.5° | 145.0° |
| H9 | C19 | N20 | H16 | 59.5° | 60.0° |
| H9 | C19 | N20 | H17 | 179.5° | 176.1° |
| H10 | C19 | N20 | H16 | 59.5° | 60.0° |
| H10 | C19 | N20 | H17 | 60.5° | 63.9° |
| H11 | C22 | C23 | H12 | 0.0° | 0.0° |
