3YA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| O28 | C26 | doub | 1.21Å | 1.26Å | |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| O24 | C23 | sing | 1.34Å | 1.26Å | |
| C17 | C12 | sing | 1.48Å | 1.54Å | |
| C17 | N19 | sing | 1.35Å | 1.42Å | |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C26 | C20 | sing | 1.51Å | 1.52Å | |
| C26 | O27 | sing | 1.34Å | 1.26Å | |
| C20 | N19 | sing | 1.47Å | 1.42Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C15 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.51Å | 1.51Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | S5 | sing | 1.75Å | 1.70Å | Aromatic |
| C6 | C7 | doub | 1.32Å | 1.39Å | Aromatic |
| S5 | C9 | sing | 1.76Å | 1.69Å | Aromatic |
| C7 | C8 | sing | 1.45Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.39Å | |
| C9 | N1 | sing | 1.38Å | 1.34Å | |
| N1 | C2 | sing | 1.36Å | 1.34Å | |
| C4 | O10 | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.34Å | 1.34Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | |
| C2 | N11 | sing | 1.37Å | 1.42Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| N1 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | C12 | 121.2° | 120.0° |
| O18 | C17 | N19 | 121.3° | 120.0° |
| O28 | C26 | C20 | 119.8° | 120.0° |
| O28 | C26 | O27 | 119.8° | 120.0° |
| O25 | C23 | O24 | 119.5° | 120.1° |
| O25 | C23 | C22 | 119.7° | 119.9° |
| O24 | C23 | C22 | 120.8° | 120.0° |
| C23 | O24 | H14 | 109.5° | 116.9° |
| C12 | C17 | N19 | 117.5° | 120.0° |
| C17 | C12 | C14 | 119.3° | 120.1° |
| C17 | C12 | C13 | 120.0° | 120.1° |
| C17 | N19 | C20 | 121.9° | 120.0° |
| C17 | N19 | H8 | 119.0° | 120.0° |
| C23 | C22 | C21 | 108.4° | 109.5° |
| C23 | C22 | H12 | 109.7° | 109.5° |
| C23 | C22 | H13 | 109.8° | 109.5° |
| C20 | C26 | O27 | 120.5° | 120.0° |
| C26 | C20 | N19 | 112.1° | 109.4° |
| C26 | C20 | C21 | 111.5° | 109.5° |
| C26 | C20 | H9 | 108.0° | 109.5° |
| C26 | O27 | H15 | 109.5° | 117.0° |
| N19 | C20 | C21 | 107.8° | 109.5° |
| C20 | N19 | H8 | 119.0° | 120.0° |
| N19 | C20 | H9 | 109.3° | 109.4° |
| C20 | C21 | C22 | 107.9° | 109.5° |
| C21 | C20 | H9 | 108.0° | 109.4° |
| C20 | C21 | H10 | 109.9° | 109.5° |
| C20 | C21 | H11 | 109.9° | 109.5° |
| C14 | C12 | C13 | 120.7° | 119.7° |
| C12 | C14 | C16 | 119.5° | 119.9° |
| C12 | C14 | H2 | 120.3° | 120.1° |
| C12 | C13 | C15 | 119.8° | 119.8° |
| C12 | C13 | H1 | 120.1° | 120.1° |
| C14 | C16 | C33 | 119.9° | 120.1° |
| C16 | C14 | H2 | 120.2° | 120.0° |
| C14 | C16 | H3 | 120.1° | 120.0° |
| C13 | C15 | C33 | 119.5° | 120.2° |
| C15 | C13 | H1 | 120.1° | 120.1° |
| C13 | C15 | H24 | 120.3° | 119.9° |
| C16 | C33 | C15 | 120.7° | 120.3° |
| C16 | C33 | C32 | 119.5° | 119.9° |
| C33 | C16 | H3 | 120.1° | 119.9° |
| C22 | C21 | H10 | 109.8° | 109.4° |
| C22 | C21 | H11 | 109.8° | 109.5° |
| C21 | C22 | H12 | 109.7° | 109.4° |
| C21 | C22 | H13 | 109.7° | 109.5° |
| C15 | C33 | C32 | 119.8° | 119.8° |
| C33 | C15 | H24 | 120.2° | 119.9° |
| C33 | C32 | C31 | 116.4° | 109.4° |
| C33 | C32 | H22 | 107.7° | 109.5° |
| C33 | C32 | H23 | 107.7° | 109.6° |
| C32 | C31 | C30 | 110.4° | 109.4° |
| C32 | C31 | H20 | 109.3° | 109.5° |
| C32 | C31 | H21 | 109.2° | 109.5° |
| C31 | C32 | H22 | 107.7° | 109.5° |
| C31 | C32 | H23 | 107.7° | 109.4° |
| C31 | C30 | C29 | 110.0° | 109.5° |
| C31 | C30 | H18 | 109.3° | 109.5° |
| C31 | C30 | H19 | 109.4° | 109.5° |
| C30 | C31 | H20 | 109.2° | 109.4° |
| C30 | C31 | H21 | 109.2° | 109.5° |
| C30 | C29 | C6 | 109.2° | 109.5° |
| C30 | C29 | H16 | 109.6° | 109.5° |
| C30 | C29 | H17 | 109.5° | 109.5° |
| C29 | C30 | H18 | 109.3° | 109.4° |
| C29 | C30 | H19 | 109.3° | 109.5° |
| C29 | C6 | S5 | 123.9° | 124.5° |
| C29 | C6 | C7 | 126.4° | 124.4° |
| C6 | C29 | H16 | 109.5° | 109.5° |
| C6 | C29 | H17 | 109.5° | 109.5° |
| S5 | C6 | C7 | 109.7° | 111.1° |
| C6 | S5 | C9 | 95.3° | 92.1° |
| C6 | C7 | C8 | 111.6° | 114.7° |
| C6 | C7 | H5 | 124.2° | 122.6° |
| S5 | C9 | C8 | 107.6° | 109.8° |
| S5 | C9 | N1 | 124.9° | 131.2° |
| C7 | C8 | C9 | 115.9° | 112.3° |
| C7 | C8 | C4 | 130.2° | 130.3° |
| C8 | C7 | H5 | 124.2° | 122.7° |
| C9 | C8 | C4 | 114.0° | 117.5° |
| C8 | C9 | N1 | 127.5° | 119.0° |
| C8 | C4 | O10 | 121.7° | 120.5° |
| C8 | C4 | N3 | 119.2° | 119.0° |
| C9 | N1 | C2 | 114.8° | 120.9° |
| C9 | N1 | H25 | 122.6° | 119.6° |
| N1 | C2 | N3 | 121.9° | 122.2° |
| N1 | C2 | N11 | 119.7° | 118.9° |
| C2 | N1 | H25 | 122.6° | 119.5° |
| O10 | C4 | N3 | 119.0° | 120.5° |
| C4 | N3 | C2 | 122.6° | 121.4° |
| N3 | C2 | N11 | 118.4° | 118.9° |
| C2 | N11 | H6 | 120.0° | 120.0° |
| C2 | N11 | H7 | 120.0° | 120.0° |
| H6 | N11 | H7 | 120.0° | 120.0° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.4° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | C12 | N19 | 179.6° | 180.0° |
| O18 | C17 | N19 | C20 | 0.4° | 0.0° |
| O18 | C17 | C12 | C14 | 70.4° | 0.0° |
| O18 | C17 | C12 | C13 | 110.7° | 180.0° |
| O18 | C17 | N19 | H8 | 179.6° | 180.0° |
| O28 | C26 | C20 | O27 | 179.9° | 180.0° |
| O28 | C26 | C20 | N19 | 125.5° | 0.0° |
| O28 | C26 | C20 | C21 | 113.4° | 120.1° |
| O28 | C26 | C20 | H9 | 5.1° | 119.9° |
| O28 | C26 | O27 | H15 | 0.0° | 0.0° |
| O25 | C23 | O24 | C22 | 179.7° | 180.0° |
| O25 | C23 | C22 | C21 | 64.5° | 0.1° |
| O25 | C23 | C22 | H12 | 55.4° | 120.0° |
| O25 | C23 | C22 | H13 | 175.7° | 120.0° |
| O25 | C23 | O24 | H14 | 0.0° | 0.0° |
| O24 | C23 | C22 | C21 | 115.2° | 179.9° |
| O24 | C23 | C22 | H12 | 124.9° | 60.0° |
| O24 | C23 | C22 | H13 | 4.6° | 60.0° |
| C12 | C17 | N19 | C20 | 179.2° | 180.0° |
| C17 | C12 | C14 | C13 | 178.9° | 180.0° |
| C17 | C12 | C14 | C16 | 179.5° | 180.0° |
| C17 | C12 | C13 | C15 | 179.4° | 180.0° |
| C17 | C12 | C13 | H1 | 0.6° | 0.3° |
| C17 | C12 | C14 | H2 | 0.5° | 0.2° |
| C12 | C17 | N19 | H8 | 0.8° | 0.0° |
| C17 | N19 | C20 | C26 | 103.5° | 85.0° |
| C17 | N19 | C20 | H8 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 133.3° | 154.9° |
| N19 | C17 | C12 | C14 | 109.3° | 180.0° |
| N19 | C17 | C12 | C13 | 69.6° | 0.0° |
| C17 | N19 | C20 | H9 | 16.2° | 35.0° |
| C23 | C22 | C21 | C20 | 53.8° | 180.0° |
| C23 | C22 | C21 | H12 | 119.8° | 120.0° |
| C23 | C22 | C21 | H13 | 119.8° | 120.0° |
| C23 | C22 | C21 | H10 | 173.5° | 60.0° |
| C23 | C22 | C21 | H11 | 66.0° | 59.9° |
| C23 | C22 | H12 | H13 | 120.5° | 120.0° |
| C22 | C23 | O24 | H14 | 179.7° | 180.0° |
| C26 | C20 | N19 | C21 | 123.2° | 120.0° |
| C26 | C20 | N19 | H9 | 119.7° | 120.0° |
| C26 | C20 | C21 | H9 | 118.5° | 120.0° |
| C26 | C20 | C21 | C22 | 178.2° | 175.0° |
| C26 | C20 | N19 | H8 | 76.5° | 95.1° |
| C26 | C20 | C21 | H10 | 62.0° | 65.0° |
| C26 | C20 | C21 | H11 | 58.5° | 54.9° |
| C20 | C26 | O27 | H15 | 179.9° | 180.0° |
| O27 | C26 | C20 | N19 | 54.5° | 180.0° |
| O27 | C26 | C20 | C21 | 66.5° | 60.0° |
| O27 | C26 | C20 | H9 | 175.0° | 60.0° |
| N19 | C20 | C21 | H9 | 118.0° | 120.0° |
| N19 | C20 | C21 | C22 | 58.2° | 65.0° |
| N19 | C20 | C21 | H10 | 61.5° | 55.0° |
| N19 | C20 | C21 | H11 | 177.9° | 175.0° |
| C20 | C21 | C22 | H10 | 119.8° | 120.0° |
| C20 | C21 | C22 | H11 | 119.8° | 120.1° |
| C21 | C20 | N19 | H8 | 46.7° | 25.0° |
| C20 | C21 | H10 | H11 | 120.7° | 120.0° |
| C20 | C21 | C22 | H12 | 173.6° | 60.0° |
| C20 | C21 | C22 | H13 | 66.0° | 60.0° |
| C12 | C14 | C16 | H2 | 180.0° | 179.8° |
| C14 | C12 | C13 | C15 | 0.5° | 0.0° |
| C12 | C14 | C16 | C33 | 0.1° | 0.2° |
| C14 | C12 | C13 | H1 | 179.5° | 179.7° |
| C12 | C14 | C16 | H3 | 179.9° | 179.8° |
| C13 | C12 | C14 | C16 | 0.5° | 0.0° |
| C12 | C13 | C15 | H1 | 180.0° | 179.7° |
| C12 | C13 | C15 | C33 | 0.1° | 0.2° |
| C13 | C12 | C14 | H2 | 179.5° | 179.8° |
| C12 | C13 | C15 | H24 | 179.9° | 179.7° |
| C14 | C16 | C33 | H3 | 180.0° | 179.9° |
| C14 | C16 | C33 | C15 | 0.7° | 0.5° |
| C14 | C16 | C33 | C32 | 179.2° | 180.0° |
| C13 | C15 | C33 | C16 | 0.7° | 0.5° |
| C13 | C15 | C33 | H24 | 180.0° | 179.9° |
| C13 | C15 | C33 | C32 | 179.2° | 180.0° |
| C16 | C33 | C15 | C32 | 178.5° | 179.6° |
| C16 | C33 | C32 | C31 | 79.8° | 90.0° |
| C33 | C16 | C14 | H2 | 180.0° | 180.0° |
| C16 | C33 | C32 | H22 | 41.2° | 30.0° |
| C16 | C33 | C32 | H23 | 159.2° | 150.0° |
| C16 | C33 | C15 | H24 | 179.3° | 179.5° |
| C22 | C21 | C20 | H9 | 59.8° | 55.0° |
| C22 | C21 | H10 | H11 | 120.7° | 120.0° |
| C21 | C22 | H12 | H13 | 120.5° | 120.0° |
| C15 | C33 | C32 | C31 | 98.7° | 89.6° |
| C33 | C15 | C13 | H1 | 179.9° | 179.9° |
| C15 | C33 | C16 | H3 | 179.3° | 179.6° |
| C15 | C33 | C32 | H22 | 140.3° | 150.5° |
| C15 | C33 | C32 | H23 | 22.3° | 30.4° |
| C33 | C32 | C31 | H22 | 121.0° | 120.0° |
| C33 | C32 | C31 | H23 | 121.0° | 120.1° |
| C33 | C32 | C31 | C30 | 62.2° | 180.0° |
| C32 | C33 | C16 | H3 | 0.8° | 0.0° |
| C33 | C32 | C31 | H20 | 177.6° | 60.1° |
| C33 | C32 | C31 | H21 | 57.9° | 60.0° |
| C33 | C32 | H22 | H23 | 116.8° | 120.1° |
| C32 | C33 | C15 | H24 | 0.8° | 0.1° |
| C32 | C31 | C30 | H20 | 120.2° | 120.0° |
| C32 | C31 | C30 | H21 | 120.2° | 120.0° |
| C32 | C31 | C30 | C29 | 173.6° | 180.0° |
| C32 | C31 | C30 | H18 | 66.3° | 60.0° |
| C32 | C31 | C30 | H19 | 53.5° | 60.0° |
| C32 | C31 | H20 | H21 | 119.6° | 120.0° |
| C31 | C32 | H22 | H23 | 116.9° | 120.0° |
| C31 | C30 | C29 | H18 | 120.1° | 120.0° |
| C31 | C30 | C29 | H19 | 120.1° | 120.0° |
| C31 | C30 | C29 | C6 | 58.5° | 180.0° |
| C31 | C30 | C29 | H16 | 178.5° | 59.9° |
| C31 | C30 | C29 | H17 | 61.5° | 60.0° |
| C31 | C30 | H18 | H19 | 119.8° | 120.0° |
| C30 | C31 | H20 | H21 | 119.6° | 120.0° |
| C30 | C31 | C32 | H22 | 58.8° | 60.0° |
| C30 | C31 | C32 | H23 | 176.8° | 60.0° |
| C30 | C29 | C6 | H16 | 120.0° | 120.1° |
| C30 | C29 | C6 | H17 | 119.9° | 120.1° |
| C30 | C29 | C6 | S5 | 85.9° | 89.9° |
| C30 | C29 | C6 | C7 | 94.9° | 90.0° |
| C30 | C29 | H16 | H17 | 120.1° | 120.0° |
| C29 | C30 | H18 | H19 | 119.8° | 120.0° |
| C29 | C30 | C31 | H20 | 53.4° | 60.0° |
| C29 | C30 | C31 | H21 | 66.2° | 60.0° |
| C29 | C6 | S5 | C7 | 179.3° | 179.9° |
| C29 | C6 | S5 | C9 | 179.7° | 179.9° |
| C29 | C6 | C7 | C8 | 179.8° | 179.9° |
| C29 | C6 | C7 | H5 | 0.1° | 0.1° |
| C6 | C29 | H16 | H17 | 120.1° | 119.9° |
| C6 | C29 | C30 | H18 | 61.6° | 60.0° |
| C6 | C29 | C30 | H19 | 178.6° | 60.0° |
| S5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | S5 | C9 | C8 | 0.8° | 0.0° |
| C6 | S5 | C9 | N1 | 179.7° | 179.9° |
| S5 | C6 | C7 | H5 | 179.2° | 180.0° |
| S5 | C6 | C29 | H16 | 34.1° | 30.1° |
| S5 | C6 | C29 | H17 | 154.1° | 150.0° |
| C7 | C6 | S5 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | C4 | 179.6° | 179.4° |
| C7 | C6 | C29 | H16 | 145.1° | 150.0° |
| C7 | C6 | C29 | H17 | 25.1° | 30.1° |
| S5 | C9 | C8 | C7 | 0.4° | 0.0° |
| S5 | C9 | C8 | N1 | 179.5° | 180.0° |
| S5 | C9 | C8 | C4 | 179.7° | 179.5° |
| S5 | C9 | N1 | C2 | 179.7° | 179.5° |
| S5 | C9 | N1 | H25 | 0.3° | 0.2° |
| C7 | C8 | C9 | C4 | 179.9° | 179.5° |
| C7 | C8 | C9 | N1 | 179.9° | 179.9° |
| C7 | C8 | C4 | O10 | 0.4° | 0.3° |
| C7 | C8 | C4 | N3 | 180.0° | 179.7° |
| C8 | C9 | N1 | C2 | 0.3° | 0.6° |
| C9 | C8 | C4 | O10 | 179.7° | 179.8° |
| C9 | C8 | C4 | N3 | 0.1° | 0.3° |
| C9 | C8 | C7 | H5 | 179.7° | 180.0° |
| C8 | C9 | N1 | H25 | 179.7° | 179.8° |
| C4 | C8 | C9 | N1 | 0.2° | 0.5° |
| C8 | C4 | O10 | N3 | 179.6° | 180.0° |
| C8 | C4 | N3 | C2 | 0.2° | 0.0° |
| C4 | C8 | C7 | H5 | 0.4° | 0.6° |
| C9 | N1 | C2 | H25 | 180.0° | 179.7° |
| C9 | N1 | C2 | N3 | 0.3° | 0.3° |
| C9 | N1 | C2 | N11 | 179.9° | 179.7° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| N1 | C2 | N3 | N11 | 179.6° | 180.0° |
| N1 | C2 | N11 | H6 | 179.6° | 0.0° |
| N1 | C2 | N11 | H7 | 0.4° | 180.0° |
| O10 | C4 | N3 | C2 | 179.8° | 180.0° |
| C4 | N3 | C2 | N11 | 179.9° | 180.0° |
| N3 | C2 | N11 | H6 | 0.0° | 180.0° |
| N3 | C2 | N11 | H7 | 180.0° | 0.0° |
| N3 | C2 | N1 | H25 | 179.6° | 180.0° |
| C2 | N11 | H6 | H7 | 180.0° | 180.0° |
| N11 | C2 | N1 | H25 | 0.0° | 0.0° |
| H1 | C13 | C15 | H24 | 0.1° | 0.0° |
| H2 | C14 | C16 | H3 | 0.0° | 0.0° |
| H8 | N19 | C20 | H9 | 163.8° | 145.0° |
| H9 | C20 | C21 | H10 | 179.5° | 175.0° |
| H9 | C20 | C21 | H11 | 60.0° | 65.1° |
| H10 | C21 | C22 | H12 | 66.6° | 180.0° |
| H10 | C21 | C22 | H13 | 53.7° | 60.0° |
| H11 | C21 | C22 | H12 | 53.8° | 60.0° |
| H11 | C21 | C22 | H13 | 174.2° | 180.0° |
| H16 | C29 | C30 | H18 | 58.4° | 180.0° |
| H16 | C29 | C30 | H19 | 61.4° | 60.0° |
| H17 | C29 | C30 | H18 | 178.5° | 60.0° |
| H17 | C29 | C30 | H19 | 58.6° | 180.0° |
| H18 | C30 | C31 | H20 | 173.5° | 180.0° |
| H18 | C30 | C31 | H21 | 53.8° | 60.0° |
| H19 | C30 | C31 | H20 | 66.6° | 60.0° |
| H19 | C30 | C31 | H21 | 173.7° | 180.0° |
| H20 | C31 | C32 | H22 | 61.3° | 180.0° |
| H20 | C31 | C32 | H23 | 56.7° | 60.0° |
| H21 | C31 | C32 | H22 | 178.9° | 60.0° |
| H21 | C31 | C32 | H23 | 63.1° | 180.0° |
