3YB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | O24 | sing | 1.34Å | 1.26Å | |
| C23 | C22 | sing | 1.51Å | 1.49Å | |
| C22 | C21 | sing | 1.53Å | 1.49Å | |
| C21 | C20 | sing | 1.53Å | 1.42Å | |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C20 | N19 | sing | 1.46Å | 1.35Å | |
| C20 | C26 | sing | 1.51Å | 1.41Å | |
| C17 | N19 | sing | 1.35Å | 1.43Å | |
| C17 | C13 | sing | 1.47Å | 1.45Å | |
| C13 | S14 | sing | 1.76Å | 1.71Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.36Å | Aromatic |
| S14 | C15 | sing | 1.71Å | 1.71Å | Aromatic |
| O27 | C26 | doub | 1.21Å | 1.26Å | |
| C26 | O28 | sing | 1.34Å | 1.26Å | |
| C12 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C32 | sing | 1.51Å | 1.49Å | |
| C32 | C31 | sing | 1.53Å | 1.50Å | |
| C31 | C30 | sing | 1.53Å | 1.49Å | |
| C30 | C29 | sing | 1.53Å | 1.49Å | |
| C29 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
| N5 | C9 | sing | 1.36Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.34Å | 1.34Å | |
| C8 | C4 | sing | 1.41Å | 1.40Å | |
| N1 | C2 | doub | 1.31Å | 1.34Å | |
| C4 | O10 | doub | 1.22Å | 1.24Å | |
| C4 | N3 | sing | 1.35Å | 1.36Å | |
| C2 | N3 | sing | 1.36Å | 1.35Å | |
| C2 | N11 | sing | 1.37Å | 1.43Å | |
| 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 | |
| O28 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C23 | O24 | 120.1° | 120.0° |
| O25 | C23 | C22 | 119.7° | 120.0° |
| O24 | C23 | C22 | 120.2° | 120.0° |
| C23 | O24 | H14 | 109.5° | 117.0° |
| C23 | C22 | C21 | 108.8° | 109.4° |
| C23 | C22 | H12 | 109.6° | 109.5° |
| C23 | C22 | H13 | 109.7° | 109.5° |
| C22 | C21 | C20 | 111.1° | 109.5° |
| C22 | C21 | H10 | 109.0° | 109.5° |
| C22 | C21 | H11 | 109.0° | 109.5° |
| C21 | C22 | H12 | 109.6° | 109.5° |
| C21 | C22 | H13 | 109.6° | 109.4° |
| C21 | C20 | N19 | 110.9° | 109.5° |
| C21 | C20 | C26 | 107.4° | 109.5° |
| C21 | C20 | H9 | 108.9° | 109.4° |
| C20 | C21 | H10 | 109.1° | 109.5° |
| C20 | C21 | H11 | 109.1° | 109.4° |
| O18 | C17 | N19 | 121.2° | 120.0° |
| O18 | C17 | C13 | 118.9° | 120.0° |
| N19 | C20 | C26 | 110.6° | 109.5° |
| C20 | N19 | C17 | 122.2° | 120.0° |
| C20 | N19 | H8 | 118.9° | 120.0° |
| N19 | C20 | H9 | 109.8° | 109.4° |
| C20 | C26 | O27 | 119.3° | 120.0° |
| C20 | C26 | O28 | 121.4° | 120.0° |
| C26 | C20 | H9 | 109.0° | 109.5° |
| N19 | C17 | C13 | 119.9° | 120.0° |
| C17 | N19 | H8 | 118.9° | 120.0° |
| C17 | C13 | S14 | 128.2° | 125.4° |
| C17 | C13 | C12 | 127.3° | 125.4° |
| S14 | C13 | C12 | 104.5° | 109.1° |
| C13 | S14 | C15 | 99.1° | 91.5° |
| C13 | C12 | C16 | 116.4° | 113.3° |
| C13 | C12 | H6 | 121.8° | 123.3° |
| S14 | C15 | C16 | 105.1° | 110.9° |
| S14 | C15 | H7 | 127.5° | 124.5° |
| O27 | C26 | O28 | 119.3° | 120.0° |
| C26 | O28 | H15 | 109.5° | 117.0° |
| C12 | C16 | C15 | 114.9° | 115.1° |
| C12 | C16 | C32 | 121.3° | 122.4° |
| C16 | C12 | H6 | 121.8° | 123.4° |
| C15 | C16 | C32 | 123.7° | 122.5° |
| C16 | C15 | H7 | 127.5° | 124.5° |
| C16 | C32 | C31 | 106.8° | 109.5° |
| C16 | C32 | H22 | 110.1° | 109.4° |
| C16 | C32 | H23 | 110.1° | 109.5° |
| C32 | C31 | C30 | 109.2° | 109.5° |
| C32 | C31 | H20 | 109.5° | 109.5° |
| C32 | C31 | H21 | 109.5° | 109.5° |
| C31 | C32 | H22 | 110.2° | 109.4° |
| C31 | C32 | H23 | 110.2° | 109.5° |
| C31 | C30 | C29 | 111.1° | 109.5° |
| C31 | C30 | H18 | 109.0° | 109.5° |
| C31 | C30 | H19 | 109.0° | 109.5° |
| C30 | C31 | H20 | 109.5° | 109.5° |
| C30 | C31 | H21 | 109.5° | 109.5° |
| C30 | C29 | C6 | 109.9° | 109.5° |
| C30 | C29 | H16 | 109.4° | 109.5° |
| C30 | C29 | H17 | 109.3° | 109.5° |
| C29 | C30 | H18 | 109.0° | 109.5° |
| C29 | C30 | H19 | 109.0° | 109.4° |
| C29 | C6 | N5 | 124.4° | 125.2° |
| C29 | C6 | C7 | 127.2° | 125.2° |
| C6 | C29 | H16 | 109.4° | 109.5° |
| C6 | C29 | H17 | 109.4° | 109.5° |
| N5 | C6 | C7 | 108.4° | 109.6° |
| C6 | N5 | C9 | 110.0° | 110.0° |
| C6 | N5 | H2 | 125.0° | 125.0° |
| C6 | C7 | C8 | 106.7° | 106.8° |
| C6 | C7 | H3 | 126.7° | 126.6° |
| N5 | C9 | C8 | 109.6° | 107.3° |
| N5 | C9 | N1 | 130.1° | 133.6° |
| C9 | N5 | H2 | 125.0° | 125.0° |
| C7 | C8 | C9 | 105.3° | 106.3° |
| C7 | C8 | C4 | 136.5° | 134.6° |
| C8 | C7 | H3 | 126.6° | 126.6° |
| C8 | C9 | N1 | 120.4° | 119.1° |
| C9 | C8 | C4 | 118.2° | 119.1° |
| C9 | N1 | C2 | 120.5° | 121.2° |
| C8 | C4 | O10 | 123.9° | 120.8° |
| C8 | C4 | N3 | 118.4° | 118.2° |
| N1 | C2 | N3 | 120.9° | 122.2° |
| N1 | C2 | N11 | 120.5° | 118.9° |
| O10 | C4 | N3 | 117.7° | 120.9° |
| C4 | N3 | C2 | 121.6° | 120.2° |
| C4 | N3 | H1 | 119.2° | 119.9° |
| N3 | C2 | N11 | 118.5° | 118.9° |
| C2 | N3 | H1 | 119.2° | 120.0° |
| C2 | N11 | H4 | 120.0° | 120.0° |
| C2 | N11 | H5 | 120.0° | 120.0° |
| H4 | N11 | H5 | 120.0° | 120.0° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| 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 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C23 | O24 | C22 | 179.9° | 180.0° |
| O25 | C23 | C22 | C21 | 154.6° | 0.0° |
| O25 | C23 | C22 | H12 | 85.6° | 120.0° |
| O25 | C23 | C22 | H13 | 34.7° | 120.0° |
| O25 | C23 | O24 | H14 | 0.0° | 0.1° |
| O24 | C23 | C22 | C21 | 25.5° | 180.0° |
| O24 | C23 | C22 | H12 | 94.3° | 60.0° |
| O24 | C23 | C22 | H13 | 145.4° | 60.1° |
| C23 | C22 | C21 | H12 | 119.9° | 120.0° |
| C23 | C22 | C21 | H13 | 119.9° | 119.9° |
| C23 | C22 | C21 | C20 | 173.2° | 180.0° |
| C23 | C22 | C21 | H10 | 66.5° | 60.0° |
| C23 | C22 | C21 | H11 | 53.0° | 60.1° |
| C23 | C22 | H12 | H13 | 120.3° | 120.0° |
| C22 | C23 | O24 | H14 | 179.9° | 180.0° |
| C22 | C21 | C20 | H10 | 120.2° | 120.0° |
| C22 | C21 | C20 | H11 | 120.2° | 120.0° |
| C22 | C21 | C20 | N19 | 34.2° | 65.0° |
| C22 | C21 | C20 | C26 | 155.2° | 175.0° |
| C22 | C21 | C20 | H9 | 86.9° | 54.9° |
| C22 | C21 | H10 | H11 | 119.2° | 120.0° |
| C21 | C22 | H12 | H13 | 120.3° | 120.0° |
| C21 | C20 | N19 | C26 | 119.2° | 120.0° |
| C21 | C20 | N19 | H9 | 120.5° | 119.9° |
| C21 | C20 | C26 | H9 | 117.9° | 120.0° |
| C21 | C20 | N19 | C17 | 133.6° | 155.0° |
| C21 | C20 | C26 | O27 | 88.5° | 120.0° |
| C21 | C20 | C26 | O28 | 90.8° | 60.0° |
| C21 | C20 | N19 | H8 | 46.4° | 25.0° |
| C20 | C21 | H10 | H11 | 119.3° | 119.9° |
| C20 | C21 | C22 | H12 | 53.3° | 60.0° |
| C20 | C21 | C22 | H13 | 66.9° | 60.0° |
| O18 | C17 | N19 | C20 | 0.6° | 0.0° |
| O18 | C17 | N19 | C13 | 178.8° | 180.0° |
| O18 | C17 | C13 | S14 | 10.2° | 179.9° |
| O18 | C17 | C13 | C12 | 170.6° | 0.0° |
| O18 | C17 | N19 | H8 | 179.4° | 180.0° |
| N19 | C20 | C26 | H9 | 120.9° | 120.0° |
| C20 | N19 | C17 | H8 | 180.0° | 180.0° |
| C20 | N19 | C17 | C13 | 179.4° | 180.0° |
| N19 | C20 | C26 | O27 | 150.2° | 0.0° |
| N19 | C20 | C26 | O28 | 30.4° | 180.0° |
| N19 | C20 | C21 | H10 | 154.4° | 55.0° |
| N19 | C20 | C21 | H11 | 86.0° | 175.1° |
| C26 | C20 | N19 | C17 | 107.3° | 85.0° |
| C20 | C26 | O27 | O28 | 179.3° | 180.0° |
| C26 | C20 | N19 | H8 | 72.8° | 95.0° |
| C26 | C20 | C21 | H10 | 84.5° | 65.0° |
| C26 | C20 | C21 | H11 | 35.0° | 55.0° |
| C20 | C26 | O28 | H15 | 179.3° | 180.0° |
| N19 | C17 | C13 | S14 | 168.6° | 0.0° |
| N19 | C17 | C13 | C12 | 10.5° | 180.0° |
| C17 | N19 | C20 | H9 | 13.1° | 35.1° |
| C17 | C13 | S14 | C12 | 179.3° | 179.9° |
| C17 | C13 | S14 | C15 | 179.3° | 179.9° |
| C17 | C13 | C12 | C16 | 179.6° | 179.9° |
| C17 | C13 | C12 | H6 | 0.4° | 0.3° |
| C13 | C17 | N19 | H8 | 0.6° | 0.0° |
| S14 | C13 | C12 | C16 | 0.2° | 0.0° |
| C13 | S14 | C15 | C16 | 0.3° | 0.0° |
| S14 | C13 | C12 | H6 | 179.8° | 179.8° |
| C13 | S14 | C15 | H7 | 179.7° | 180.0° |
| C12 | C13 | S14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C16 | H6 | 180.0° | 179.8° |
| C13 | C12 | C16 | C15 | 0.5° | 0.0° |
| C13 | C12 | C16 | C32 | 179.2° | 179.7° |
| S14 | C15 | C16 | C12 | 0.5° | 0.0° |
| S14 | C15 | C16 | H7 | 180.0° | 180.0° |
| S14 | C15 | C16 | C32 | 179.2° | 179.7° |
| O27 | C26 | C20 | H9 | 29.4° | 120.0° |
| O27 | C26 | O28 | H15 | 0.0° | 0.0° |
| O28 | C26 | C20 | H9 | 151.3° | 60.0° |
| C12 | C16 | C15 | C32 | 178.7° | 179.7° |
| C12 | C16 | C32 | C31 | 65.0° | 90.1° |
| C12 | C16 | C15 | H7 | 179.5° | 180.0° |
| C12 | C16 | C32 | H22 | 54.6° | 150.0° |
| C12 | C16 | C32 | H23 | 175.4° | 29.9° |
| C15 | C16 | C32 | C31 | 113.6° | 90.3° |
| C15 | C16 | C12 | H6 | 179.5° | 179.8° |
| C15 | C16 | C32 | H22 | 126.8° | 29.7° |
| C15 | C16 | C32 | H23 | 6.0° | 149.7° |
| C16 | C32 | C31 | H22 | 119.6° | 119.9° |
| C16 | C32 | C31 | H23 | 119.6° | 120.0° |
| C16 | C32 | C31 | C30 | 174.5° | 180.0° |
| C32 | C16 | C12 | H6 | 0.8° | 0.1° |
| C32 | C16 | C15 | H7 | 0.8° | 0.3° |
| C16 | C32 | C31 | H20 | 54.5° | 60.0° |
| C16 | C32 | C31 | H21 | 65.5° | 60.0° |
| C16 | C32 | H22 | H23 | 121.2° | 120.0° |
| C32 | C31 | C30 | H20 | 119.9° | 120.0° |
| C32 | C31 | C30 | H21 | 120.0° | 120.0° |
| C32 | C31 | C30 | C29 | 179.2° | 180.0° |
| C32 | C31 | C30 | H18 | 60.6° | 60.0° |
| C32 | C31 | C30 | H19 | 59.0° | 60.0° |
| C32 | C31 | H20 | H21 | 120.1° | 120.0° |
| C31 | C32 | H22 | H23 | 121.3° | 120.0° |
| C31 | C30 | C29 | H18 | 120.2° | 120.0° |
| C31 | C30 | C29 | H19 | 120.2° | 120.0° |
| C31 | C30 | C29 | C6 | 59.2° | 180.0° |
| C31 | C30 | C29 | H16 | 60.8° | 60.0° |
| C31 | C30 | C29 | H17 | 179.3° | 60.0° |
| C31 | C30 | H18 | H19 | 119.2° | 120.0° |
| C30 | C31 | H20 | H21 | 120.1° | 120.0° |
| C30 | C31 | C32 | H22 | 65.9° | 60.0° |
| C30 | C31 | C32 | H23 | 54.9° | 60.0° |
| C30 | C29 | C6 | H16 | 120.1° | 120.1° |
| C30 | C29 | C6 | H17 | 120.0° | 120.0° |
| C30 | C29 | C6 | N5 | 119.3° | 95.0° |
| C30 | C29 | C6 | C7 | 62.1° | 85.0° |
| C30 | C29 | H16 | H17 | 119.8° | 120.0° |
| C29 | C30 | H18 | H19 | 119.2° | 120.0° |
| C29 | C30 | C31 | H20 | 59.3° | 60.0° |
| C29 | C30 | C31 | H21 | 60.8° | 60.0° |
| C29 | C6 | N5 | C7 | 178.8° | 180.0° |
| C29 | C6 | N5 | C9 | 179.6° | 180.0° |
| C29 | C6 | C7 | C8 | 179.6° | 180.0° |
| C29 | C6 | N5 | H2 | 0.4° | 0.1° |
| C29 | C6 | C7 | H3 | 0.4° | 0.0° |
| C6 | C29 | H16 | H17 | 119.8° | 119.9° |
| C6 | C29 | C30 | H18 | 179.5° | 60.0° |
| C6 | C29 | C30 | H19 | 61.0° | 60.0° |
| C6 | N5 | C9 | H2 | 180.0° | 179.9° |
| N5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | N5 | C9 | C8 | 0.4° | 0.0° |
| C6 | N5 | C9 | N1 | 179.6° | 180.0° |
| N5 | C6 | C7 | H3 | 179.2° | 180.0° |
| N5 | C6 | C29 | H16 | 0.7° | 144.9° |
| N5 | C6 | C29 | H17 | 120.6° | 25.0° |
| C7 | C6 | N5 | C9 | 0.8° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C6 | C7 | C8 | C4 | 179.0° | 180.0° |
| C7 | C6 | N5 | H2 | 179.2° | 179.9° |
| C7 | C6 | C29 | H16 | 177.8° | 35.0° |
| C7 | C6 | C29 | H17 | 57.9° | 155.0° |
| N5 | C9 | C8 | C7 | 0.1° | 0.0° |
| N5 | C9 | C8 | N1 | 180.0° | 180.0° |
| N5 | C9 | C8 | C4 | 179.5° | 180.0° |
| N5 | C9 | N1 | C2 | 179.7° | 180.0° |
| C7 | C8 | C9 | C4 | 179.7° | 180.0° |
| C7 | C8 | C9 | N1 | 179.9° | 180.0° |
| C7 | C8 | C4 | O10 | 0.5° | 0.0° |
| C7 | C8 | C4 | N3 | 179.5° | 180.0° |
| C8 | C9 | N1 | C2 | 0.2° | 0.0° |
| C9 | C8 | C4 | O10 | 180.0° | 180.0° |
| C9 | C8 | C4 | N3 | 1.0° | 0.0° |
| C8 | C9 | N5 | H2 | 179.6° | 179.9° |
| C9 | C8 | C7 | H3 | 179.4° | 180.0° |
| N1 | C9 | C8 | C4 | 0.4° | 0.0° |
| C9 | N1 | C2 | N3 | 0.6° | 0.0° |
| C9 | N1 | C2 | N11 | 180.0° | 180.0° |
| N1 | C9 | N5 | H2 | 0.5° | 0.1° |
| C8 | C4 | O10 | N3 | 179.0° | 180.0° |
| C8 | C4 | N3 | C2 | 1.4° | 0.0° |
| C8 | C4 | N3 | H1 | 178.6° | 180.0° |
| C4 | C8 | C7 | H3 | 1.0° | 0.0° |
| N1 | C2 | N3 | C4 | 1.2° | 0.0° |
| N1 | C2 | N3 | N11 | 179.4° | 180.0° |
| N1 | C2 | N3 | H1 | 178.8° | 180.0° |
| N1 | C2 | N11 | H4 | 0.0° | 0.1° |
| N1 | C2 | N11 | H5 | 180.0° | 180.0° |
| O10 | C4 | N3 | C2 | 179.6° | 180.0° |
| O10 | C4 | N3 | H1 | 0.4° | 0.0° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| C4 | N3 | C2 | N11 | 179.4° | 180.0° |
| N3 | C2 | N11 | H4 | 179.4° | 179.9° |
| N3 | C2 | N11 | H5 | 0.6° | 0.0° |
| N11 | C2 | N3 | H1 | 0.6° | 0.0° |
| C2 | N11 | H4 | H5 | 180.0° | 179.9° |
| H8 | N19 | C20 | H9 | 166.9° | 145.0° |
| H9 | C20 | C21 | H10 | 33.4° | 174.9° |
| H9 | C20 | C21 | H11 | 152.9° | 65.0° |
| H10 | C21 | C22 | H12 | 173.6° | 180.0° |
| H10 | C21 | C22 | H13 | 53.4° | 60.0° |
| H11 | C21 | C22 | H12 | 66.9° | 59.9° |
| H11 | C21 | C22 | H13 | 172.9° | 180.0° |
| H16 | C29 | C30 | H18 | 59.4° | 180.0° |
| H16 | C29 | C30 | H19 | 178.9° | 60.0° |
| H17 | C29 | C30 | H18 | 60.5° | 60.0° |
| H17 | C29 | C30 | H19 | 59.1° | 180.0° |
| H18 | C30 | C31 | H20 | 179.5° | 180.0° |
| H18 | C30 | C31 | H21 | 59.4° | 60.0° |
| H19 | C30 | C31 | H20 | 61.0° | 60.0° |
| H19 | C30 | C31 | H21 | 178.9° | 179.9° |
| H20 | C31 | C32 | H22 | 174.1° | 60.0° |
| H20 | C31 | C32 | H23 | 65.1° | 180.0° |
| H21 | C31 | C32 | H22 | 54.1° | 180.0° |
| H21 | C31 | C32 | H23 | 174.9° | 60.0° |
