3YF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C2 | sing | 1.37Å | 1.40Å | |
| N3 | C2 | sing | 1.36Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | doub | 1.31Å | 1.33Å | |
| O10 | C4 | doub | 1.22Å | 1.23Å | |
| C4 | C8 | sing | 1.41Å | 1.43Å | |
| N1 | C9 | sing | 1.34Å | 1.35Å | |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.41Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| C6 | C29 | sing | 1.51Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.59Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C12 | sing | 1.37Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| O28 | C26 | doub | 1.21Å | 1.28Å | |
| C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | S14 | sing | 1.71Å | 1.71Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.70Å | Aromatic |
| C13 | C17 | sing | 1.47Å | 1.44Å | |
| C26 | O27 | sing | 1.34Å | 1.30Å | |
| C26 | C20 | sing | 1.51Å | 1.53Å | |
| N19 | C17 | sing | 1.35Å | 1.43Å | |
| N19 | C20 | sing | 1.46Å | 1.43Å | |
| C17 | O18 | doub | 1.22Å | 1.24Å | |
| C20 | C21 | sing | 1.53Å | 1.48Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| O25 | C23 | doub | 1.21Å | 1.31Å | |
| C23 | O24 | sing | 1.34Å | 1.28Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N19 | H8 | sing | 0.97Å | 1.00Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å | |
| O27 | H15 | sing | 0.97Å | 0.95Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 118.7° | 119.0° |
| N11 | C2 | N1 | 119.2° | 118.9° |
| C2 | N11 | H4 | 120.0° | 120.0° |
| C2 | N11 | H5 | 120.0° | 119.9° |
| C2 | N3 | C4 | 121.6° | 120.1° |
| N3 | C2 | N1 | 122.0° | 122.2° |
| C2 | N3 | H1 | 119.2° | 119.9° |
| N3 | C4 | O10 | 121.2° | 120.8° |
| N3 | C4 | C8 | 118.2° | 118.3° |
| C4 | N3 | H1 | 119.2° | 119.9° |
| C2 | N1 | C9 | 120.5° | 121.2° |
| O10 | C4 | C8 | 120.6° | 120.9° |
| C4 | C8 | C9 | 117.8° | 119.1° |
| C4 | C8 | C7 | 136.8° | 134.6° |
| N1 | C9 | C8 | 119.8° | 119.2° |
| N1 | C9 | N5 | 131.0° | 133.6° |
| C9 | C8 | C7 | 105.4° | 106.3° |
| C8 | C9 | N5 | 109.2° | 107.3° |
| C8 | C7 | C6 | 105.8° | 106.7° |
| C8 | C7 | H3 | 127.1° | 126.6° |
| C9 | N5 | C6 | 110.7° | 110.1° |
| C9 | N5 | H2 | 124.6° | 125.0° |
| C7 | C6 | N5 | 108.9° | 109.6° |
| C7 | C6 | C29 | 128.1° | 125.2° |
| C6 | C7 | H3 | 127.1° | 126.7° |
| N5 | C6 | C29 | 123.0° | 125.2° |
| C6 | N5 | H2 | 124.7° | 124.9° |
| C6 | C29 | C30 | 104.7° | 109.4° |
| C6 | C29 | H16 | 110.6° | 109.5° |
| C6 | C29 | H17 | 110.6° | 109.5° |
| C29 | C30 | C31 | 113.4° | 109.5° |
| C30 | C29 | H16 | 110.6° | 109.5° |
| C30 | C29 | H17 | 110.6° | 109.5° |
| C29 | C30 | H18 | 108.5° | 109.5° |
| C29 | C30 | H19 | 108.5° | 109.5° |
| C30 | C31 | C16 | 118.4° | 109.5° |
| C31 | C30 | H18 | 108.5° | 109.5° |
| C31 | C30 | H19 | 108.5° | 109.5° |
| C30 | C31 | H20 | 107.2° | 109.5° |
| C30 | C31 | H21 | 107.2° | 109.5° |
| C31 | C16 | C12 | 123.7° | 122.5° |
| C31 | C16 | C15 | 123.4° | 122.5° |
| C16 | C31 | H20 | 107.2° | 109.5° |
| C16 | C31 | H21 | 107.2° | 109.4° |
| C12 | C16 | C15 | 112.9° | 115.0° |
| C16 | C12 | C13 | 116.1° | 113.3° |
| C16 | C12 | H6 | 121.9° | 123.3° |
| C16 | C15 | S14 | 107.6° | 111.0° |
| C16 | C15 | H7 | 126.2° | 124.5° |
| O28 | C26 | O27 | 120.4° | 120.0° |
| O28 | C26 | C20 | 120.0° | 120.0° |
| C12 | C13 | S14 | 106.4° | 109.1° |
| C12 | C13 | C17 | 128.4° | 125.5° |
| C13 | C12 | H6 | 122.0° | 123.4° |
| C15 | S14 | C13 | 97.0° | 91.6° |
| S14 | C15 | H7 | 126.2° | 124.6° |
| S14 | C13 | C17 | 125.2° | 125.4° |
| C13 | C17 | N19 | 118.4° | 120.1° |
| C13 | C17 | O18 | 119.7° | 120.0° |
| O27 | C26 | C20 | 119.7° | 120.0° |
| C26 | O27 | H15 | 109.5° | 117.0° |
| C26 | C20 | N19 | 107.3° | 109.5° |
| C26 | C20 | C21 | 110.8° | 109.5° |
| C26 | C20 | H9 | 109.2° | 109.5° |
| C17 | N19 | C20 | 118.8° | 120.0° |
| N19 | C17 | O18 | 121.9° | 120.0° |
| C17 | N19 | H8 | 120.6° | 119.9° |
| N19 | C20 | C21 | 109.3° | 109.5° |
| C20 | N19 | H8 | 120.6° | 120.0° |
| N19 | C20 | H9 | 110.5° | 109.5° |
| C20 | C21 | C22 | 111.0° | 109.5° |
| C21 | C20 | H9 | 109.8° | 109.4° |
| C20 | C21 | H10 | 109.1° | 109.5° |
| C20 | C21 | H11 | 109.1° | 109.5° |
| C21 | C22 | C23 | 112.6° | 109.5° |
| C22 | C21 | H10 | 109.1° | 109.5° |
| C22 | C21 | H11 | 109.1° | 109.4° |
| C21 | C22 | H12 | 108.7° | 109.5° |
| C21 | C22 | H13 | 108.7° | 109.4° |
| C22 | C23 | O25 | 119.8° | 120.0° |
| C22 | C23 | O24 | 120.1° | 120.0° |
| C23 | C22 | H12 | 108.7° | 109.5° |
| C23 | C22 | H13 | 108.7° | 109.5° |
| O25 | C23 | O24 | 120.1° | 120.0° |
| C23 | O24 | H14 | 109.5° | 117.0° |
| H4 | N11 | H5 | 120.0° | 120.0° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.4° | 109.4° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.4° |
| H20 | C31 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 178.6° | 180.0° |
| N11 | C2 | N3 | C4 | 180.0° | 180.0° |
| N11 | C2 | N1 | C9 | 179.8° | 180.0° |
| N11 | C2 | N3 | H1 | 0.0° | 0.0° |
| C2 | N11 | H4 | H5 | 180.0° | 179.9° |
| C2 | N3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N3 | C4 | O10 | 179.5° | 180.0° |
| C2 | N3 | C4 | C8 | 0.9° | 0.0° |
| N3 | C2 | N1 | C9 | 1.2° | 0.0° |
| N3 | C2 | N11 | H4 | 178.7° | 179.9° |
| N3 | C2 | N11 | H5 | 1.3° | 0.0° |
| C4 | N3 | C2 | N1 | 1.3° | 0.0° |
| N3 | C4 | O10 | C8 | 179.6° | 180.0° |
| N3 | C4 | C8 | C9 | 0.4° | 0.0° |
| N3 | C4 | C8 | C7 | 179.9° | 180.0° |
| C2 | N1 | C9 | C8 | 0.6° | 0.0° |
| C2 | N1 | C9 | N5 | 179.9° | 180.0° |
| N1 | C2 | N3 | H1 | 178.7° | 180.0° |
| N1 | C2 | N11 | H4 | 0.0° | 0.0° |
| N1 | C2 | N11 | H5 | 180.0° | 180.0° |
| O10 | C4 | C8 | C9 | 180.0° | 180.0° |
| O10 | C4 | C8 | C7 | 0.5° | 0.0° |
| O10 | C4 | N3 | H1 | 0.5° | 0.0° |
| C4 | C8 | C9 | N1 | 0.2° | 0.0° |
| C4 | C8 | C9 | C7 | 179.7° | 180.0° |
| C4 | C8 | C9 | N5 | 179.9° | 180.0° |
| C4 | C8 | C7 | C6 | 179.6° | 179.9° |
| C8 | C4 | N3 | H1 | 179.1° | 180.0° |
| C4 | C8 | C7 | H3 | 0.4° | 0.0° |
| N1 | C9 | C8 | N5 | 179.6° | 180.0° |
| N1 | C9 | C8 | C7 | 179.9° | 180.0° |
| N1 | C9 | N5 | C6 | 179.5° | 180.0° |
| N1 | C9 | N5 | H2 | 0.5° | 0.1° |
| C9 | C8 | C7 | C6 | 0.8° | 0.1° |
| C8 | C9 | N5 | C6 | 0.1° | 0.0° |
| C8 | C9 | N5 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.2° | 180.0° |
| C7 | C8 | C9 | N5 | 0.5° | 0.1° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | N5 | 0.8° | 0.1° |
| C8 | C7 | C6 | C29 | 176.8° | 180.0° |
| C9 | N5 | C6 | C7 | 0.6° | 0.0° |
| C9 | N5 | C6 | H2 | 180.0° | 180.0° |
| C9 | N5 | C6 | C29 | 177.2° | 180.0° |
| C7 | C6 | N5 | C29 | 177.8° | 179.9° |
| C7 | C6 | C29 | C30 | 102.4° | 85.1° |
| C7 | C6 | N5 | H2 | 179.5° | 179.9° |
| C7 | C6 | C29 | H16 | 16.8° | 34.9° |
| C7 | C6 | C29 | H17 | 138.4° | 154.9° |
| N5 | C6 | C29 | C30 | 74.9° | 95.0° |
| N5 | C6 | C7 | H3 | 179.2° | 180.0° |
| N5 | C6 | C29 | H16 | 165.9° | 145.0° |
| N5 | C6 | C29 | H17 | 44.3° | 25.0° |
| C6 | C29 | C30 | H16 | 119.2° | 120.0° |
| C6 | C29 | C30 | H17 | 119.2° | 120.0° |
| C6 | C29 | C30 | C31 | 47.9° | 180.0° |
| C29 | C6 | N5 | H2 | 2.8° | 0.0° |
| C29 | C6 | C7 | H3 | 3.2° | 0.1° |
| C6 | C29 | H16 | H17 | 122.2° | 120.0° |
| C6 | C29 | C30 | H18 | 168.5° | 60.0° |
| C6 | C29 | C30 | H19 | 72.7° | 60.0° |
| C29 | C30 | C31 | H18 | 120.6° | 120.0° |
| C29 | C30 | C31 | H19 | 120.6° | 120.0° |
| C29 | C30 | C31 | C16 | 168.7° | 180.0° |
| C30 | C29 | H16 | H17 | 122.2° | 120.0° |
| C29 | C30 | H18 | H19 | 118.2° | 120.0° |
| C29 | C30 | C31 | H20 | 47.4° | 60.0° |
| C29 | C30 | C31 | H21 | 70.0° | 60.0° |
| C30 | C31 | C16 | H20 | 121.3° | 120.0° |
| C30 | C31 | C16 | H21 | 121.3° | 120.0° |
| C30 | C31 | C16 | C12 | 27.1° | 90.0° |
| C30 | C31 | C16 | C15 | 154.6° | 89.5° |
| C31 | C30 | C29 | H16 | 71.3° | 60.0° |
| C31 | C30 | C29 | H17 | 167.1° | 60.0° |
| C31 | C30 | H18 | H19 | 118.2° | 120.0° |
| C30 | C31 | H20 | H21 | 115.9° | 120.0° |
| C31 | C16 | C12 | C15 | 178.5° | 179.5° |
| C31 | C16 | C12 | C13 | 179.0° | 180.0° |
| C31 | C16 | C15 | S14 | 178.6° | 180.0° |
| C31 | C16 | C12 | H6 | 1.0° | 0.2° |
| C31 | C16 | C15 | H7 | 1.4° | 0.3° |
| C16 | C31 | C30 | H18 | 70.7° | 60.0° |
| C16 | C31 | C30 | H19 | 48.1° | 60.0° |
| C16 | C31 | H20 | H21 | 116.0° | 120.0° |
| C16 | C12 | C13 | H6 | 180.0° | 179.8° |
| C12 | C16 | C15 | S14 | 0.1° | 0.5° |
| C16 | C12 | C13 | S14 | 0.6° | 0.3° |
| C16 | C12 | C13 | C17 | 180.0° | 179.8° |
| C12 | C16 | C15 | H7 | 179.9° | 179.8° |
| C12 | C16 | C31 | H20 | 94.1° | 150.0° |
| C12 | C16 | C31 | H21 | 148.4° | 30.0° |
| C15 | C16 | C12 | C13 | 0.5° | 0.5° |
| C16 | C15 | S14 | H7 | 180.0° | 179.8° |
| C16 | C15 | S14 | C13 | 0.2° | 0.3° |
| C15 | C16 | C12 | H6 | 179.5° | 179.7° |
| C15 | C16 | C31 | H20 | 84.2° | 30.5° |
| C15 | C16 | C31 | H21 | 33.3° | 150.5° |
| O28 | C26 | O27 | C20 | 179.3° | 180.0° |
| O28 | C26 | C20 | N19 | 28.2° | 0.0° |
| O28 | C26 | C20 | C21 | 91.0° | 120.0° |
| O28 | C26 | C20 | H9 | 147.9° | 120.0° |
| O28 | C26 | O27 | H15 | 0.0° | 0.1° |
| C12 | C13 | S14 | C15 | 0.5° | 0.0° |
| C12 | C13 | S14 | C17 | 179.4° | 180.0° |
| C12 | C13 | C17 | N19 | 12.3° | 180.0° |
| C12 | C13 | C17 | O18 | 167.6° | 0.0° |
| C15 | S14 | C13 | C17 | 179.9° | 180.0° |
| S14 | C13 | C17 | N19 | 168.4° | 0.0° |
| S14 | C13 | C17 | O18 | 11.7° | 179.9° |
| S14 | C13 | C12 | H6 | 179.4° | 180.0° |
| C13 | S14 | C15 | H7 | 179.8° | 180.0° |
| C13 | C17 | N19 | O18 | 179.9° | 180.0° |
| C13 | C17 | N19 | C20 | 179.6° | 180.0° |
| C17 | C13 | C12 | H6 | 0.0° | 0.0° |
| C13 | C17 | N19 | H8 | 0.4° | 0.0° |
| O27 | C26 | C20 | N19 | 151.1° | 180.0° |
| O27 | C26 | C20 | C21 | 89.6° | 60.0° |
| O27 | C26 | C20 | H9 | 31.4° | 60.0° |
| C26 | C20 | N19 | C17 | 120.1° | 85.0° |
| C26 | C20 | N19 | C21 | 120.2° | 120.0° |
| C26 | C20 | N19 | H9 | 118.9° | 120.0° |
| C26 | C20 | C21 | H9 | 120.6° | 120.0° |
| C26 | C20 | C21 | C22 | 166.0° | 175.0° |
| C26 | C20 | N19 | H8 | 60.0° | 95.0° |
| C26 | C20 | C21 | H10 | 73.8° | 65.0° |
| C26 | C20 | C21 | H11 | 45.8° | 55.0° |
| C20 | C26 | O27 | H15 | 179.3° | 180.0° |
| C17 | N19 | C20 | H8 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 119.7° | 155.0° |
| C17 | N19 | C20 | H9 | 1.2° | 35.0° |
| C20 | N19 | C17 | O18 | 0.3° | 0.0° |
| N19 | C20 | C21 | H9 | 121.3° | 120.0° |
| N19 | C20 | C21 | C22 | 76.0° | 65.0° |
| N19 | C20 | C21 | H10 | 44.3° | 55.0° |
| N19 | C20 | C21 | H11 | 163.8° | 175.0° |
| O18 | C17 | N19 | H8 | 179.7° | 180.0° |
| C20 | C21 | C22 | H10 | 120.2° | 120.0° |
| C20 | C21 | C22 | H11 | 120.2° | 120.0° |
| C20 | C21 | C22 | C23 | 162.2° | 180.0° |
| C21 | C20 | N19 | H8 | 60.2° | 25.0° |
| C20 | C21 | H10 | H11 | 119.3° | 120.0° |
| C20 | C21 | C22 | H12 | 77.3° | 60.0° |
| C20 | C21 | C22 | H13 | 41.7° | 60.0° |
| C21 | C22 | C23 | H12 | 120.5° | 120.0° |
| C21 | C22 | C23 | H13 | 120.5° | 120.0° |
| C21 | C22 | C23 | O25 | 36.1° | 0.0° |
| C21 | C22 | C23 | O24 | 144.0° | 180.0° |
| C22 | C21 | C20 | H9 | 45.3° | 55.0° |
| C22 | C21 | H10 | H11 | 119.3° | 119.9° |
| C21 | C22 | H12 | H13 | 118.6° | 119.9° |
| C22 | C23 | O25 | O24 | 179.9° | 180.0° |
| C23 | C22 | C21 | H10 | 42.0° | 59.9° |
| C23 | C22 | C21 | H11 | 77.6° | 60.0° |
| C23 | C22 | H12 | H13 | 118.6° | 120.0° |
| C22 | C23 | O24 | H14 | 179.9° | 180.0° |
| O25 | C23 | C22 | H12 | 84.4° | 120.0° |
| O25 | C23 | C22 | H13 | 156.6° | 120.0° |
| O25 | C23 | O24 | H14 | 0.0° | 0.1° |
| O24 | C23 | C22 | H12 | 95.5° | 60.0° |
| O24 | C23 | C22 | H13 | 23.6° | 60.0° |
| H8 | N19 | C20 | H9 | 178.9° | 145.0° |
| H9 | C20 | C21 | H10 | 165.6° | 175.0° |
| H9 | C20 | C21 | H11 | 74.9° | 65.0° |
| H10 | C21 | C22 | H12 | 162.5° | 180.0° |
| H10 | C21 | C22 | H13 | 78.5° | 60.1° |
| H11 | C21 | C22 | H12 | 42.9° | 60.1° |
| H11 | C21 | C22 | H13 | 161.9° | 180.0° |
| H16 | C29 | C30 | H18 | 49.3° | 180.0° |
| H16 | C29 | C30 | H19 | 168.1° | 60.0° |
| H17 | C29 | C30 | H18 | 72.3° | 60.0° |
| H17 | C29 | C30 | H19 | 46.6° | 180.0° |
| H18 | C30 | C31 | H20 | 168.0° | 60.0° |
| H18 | C30 | C31 | H21 | 50.6° | 180.0° |
| H19 | C30 | C31 | H20 | 73.2° | 180.0° |
| H19 | C30 | C31 | H21 | 169.4° | 60.0° |
