3YD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C23 | O25 | sing | 1.34Å | 1.26Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| O18 | C17 | doub | 1.21Å | 1.21Å | |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| N19 | C17 | sing | 1.35Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C26 | sing | 1.51Å | 1.51Å | |
| C17 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C26 | O27 | doub | 1.21Å | 1.25Å | |
| C26 | O28 | sing | 1.34Å | 1.26Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | N5 | sing | 1.37Å | 1.24Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.28Å | Aromatic |
| N5 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.49Å | Aromatic |
| C9 | N1 | sing | 1.34Å | 1.32Å | |
| C8 | C4 | sing | 1.41Å | 1.36Å | |
| N1 | C2 | doub | 1.31Å | 1.38Å | |
| C4 | O10 | doub | 1.22Å | 1.22Å | |
| C4 | N3 | sing | 1.35Å | 1.39Å | |
| C2 | N3 | sing | 1.36Å | 1.42Å | |
| C2 | N11 | sing | 1.37Å | 1.42Å | |
| 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 | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å | |
| O28 | H23 | sing | 0.97Å | 0.95Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | C22 | 119.9° | 120.0° |
| O24 | C23 | O25 | 119.9° | 120.1° |
| C22 | C23 | O25 | 120.2° | 120.0° |
| C23 | C22 | C21 | 107.9° | 109.5° |
| C23 | C22 | H20 | 109.9° | 109.5° |
| C23 | C22 | H21 | 109.9° | 109.5° |
| C23 | O25 | H22 | 109.5° | 117.0° |
| C22 | C21 | C20 | 112.6° | 109.5° |
| C22 | C21 | H18 | 108.7° | 109.5° |
| C22 | C21 | H19 | 108.7° | 109.5° |
| C21 | C22 | H20 | 109.9° | 109.5° |
| C21 | C22 | H21 | 109.9° | 109.4° |
| O18 | C17 | N19 | 117.3° | 120.0° |
| O18 | C17 | C12 | 116.8° | 120.0° |
| C20 | N19 | C17 | 130.2° | 120.0° |
| N19 | C20 | C21 | 113.0° | 109.5° |
| N19 | C20 | C26 | 112.4° | 109.5° |
| C20 | N19 | H16 | 114.9° | 120.0° |
| N19 | C20 | H17 | 107.7° | 109.4° |
| N19 | C17 | C12 | 125.9° | 120.0° |
| C17 | N19 | H16 | 114.9° | 120.0° |
| C21 | C20 | C26 | 109.4° | 109.5° |
| C21 | C20 | H17 | 107.0° | 109.5° |
| C20 | C21 | H18 | 108.7° | 109.4° |
| C20 | C21 | H19 | 108.7° | 109.4° |
| C20 | C26 | O27 | 119.9° | 120.0° |
| C20 | C26 | O28 | 120.4° | 120.0° |
| C26 | C20 | H17 | 107.0° | 109.5° |
| C17 | C12 | C13 | 108.4° | 109.4° |
| C17 | C12 | H6 | 109.7° | 109.4° |
| C17 | C12 | H7 | 109.7° | 109.5° |
| C12 | C13 | C14 | 111.4° | 109.4° |
| C13 | C12 | H6 | 109.7° | 109.5° |
| C13 | C12 | H7 | 109.7° | 109.5° |
| C12 | C13 | H8 | 109.0° | 109.5° |
| C12 | C13 | H9 | 109.0° | 109.5° |
| C13 | C14 | C15 | 110.3° | 109.5° |
| C14 | C13 | H8 | 109.0° | 109.5° |
| C14 | C13 | H9 | 109.0° | 109.4° |
| C13 | C14 | H10 | 109.2° | 109.5° |
| C13 | C14 | H11 | 109.3° | 109.5° |
| O27 | C26 | O28 | 119.8° | 119.9° |
| C26 | O28 | H23 | 109.5° | 117.0° |
| C14 | C15 | C16 | 109.9° | 109.5° |
| C15 | C14 | H10 | 109.3° | 109.5° |
| C15 | C14 | H11 | 109.3° | 109.5° |
| C14 | C15 | H12 | 109.4° | 109.5° |
| C14 | C15 | H13 | 109.4° | 109.5° |
| C15 | C16 | C29 | 110.6° | 109.5° |
| C16 | C15 | H12 | 109.4° | 109.5° |
| C16 | C15 | H13 | 109.4° | 109.4° |
| C15 | C16 | H14 | 109.2° | 109.5° |
| C15 | C16 | H15 | 109.2° | 109.5° |
| C16 | C29 | C6 | 109.5° | 109.5° |
| C29 | C16 | H14 | 109.2° | 109.4° |
| C29 | C16 | H15 | 109.2° | 109.4° |
| C16 | C29 | H24 | 109.5° | 109.4° |
| C16 | C29 | H25 | 109.5° | 109.5° |
| C29 | C6 | N5 | 126.3° | 125.2° |
| C29 | C6 | C7 | 124.8° | 125.2° |
| C6 | C29 | H24 | 109.5° | 109.5° |
| C6 | C29 | H25 | 109.5° | 109.5° |
| N5 | C6 | C7 | 108.9° | 109.6° |
| C6 | N5 | C9 | 117.3° | 110.1° |
| C6 | N5 | H2 | 121.3° | 124.9° |
| C6 | C7 | C8 | 110.6° | 106.7° |
| C6 | C7 | H3 | 124.7° | 126.6° |
| N5 | C9 | C8 | 100.0° | 107.2° |
| N5 | C9 | N1 | 136.0° | 133.6° |
| C9 | N5 | H2 | 121.4° | 125.0° |
| C7 | C8 | C9 | 103.2° | 106.4° |
| C7 | C8 | C4 | 140.0° | 134.6° |
| C8 | C7 | H3 | 124.7° | 126.7° |
| C8 | C9 | N1 | 124.0° | 119.2° |
| C9 | C8 | C4 | 116.8° | 119.1° |
| C9 | N1 | C2 | 117.7° | 121.2° |
| C8 | C4 | O10 | 123.8° | 120.9° |
| C8 | C4 | N3 | 119.7° | 118.2° |
| N1 | C2 | N3 | 120.5° | 122.2° |
| N1 | C2 | N11 | 120.3° | 118.9° |
| O10 | C4 | N3 | 116.4° | 120.9° |
| C4 | N3 | C2 | 121.1° | 120.2° |
| C4 | N3 | H1 | 119.4° | 119.9° |
| N3 | C2 | N11 | 119.2° | 118.9° |
| C2 | N3 | H1 | 119.4° | 119.9° |
| C2 | N11 | H4 | 120.0° | 120.0° |
| C2 | N11 | H5 | 120.0° | 119.9° |
| H4 | N11 | H5 | 120.0° | 120.0° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.4° | 109.4° |
| H24 | C29 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | C22 | O25 | 179.8° | 180.0° |
| O24 | C23 | C22 | C21 | 95.9° | 0.0° |
| O24 | C23 | C22 | H20 | 23.9° | 120.0° |
| O24 | C23 | C22 | H21 | 144.3° | 120.0° |
| O24 | C23 | O25 | H22 | 0.0° | 0.0° |
| C23 | C22 | C21 | H20 | 119.8° | 120.0° |
| C23 | C22 | C21 | H21 | 119.8° | 120.0° |
| C23 | C22 | C21 | C20 | 172.0° | 180.0° |
| C23 | C22 | C21 | H18 | 67.5° | 60.0° |
| C23 | C22 | C21 | H19 | 51.5° | 60.0° |
| C23 | C22 | H20 | H21 | 120.7° | 120.0° |
| C22 | C23 | O25 | H22 | 179.8° | 180.0° |
| O25 | C23 | C22 | C21 | 83.9° | 180.0° |
| O25 | C23 | C22 | H20 | 156.4° | 60.0° |
| O25 | C23 | C22 | H21 | 35.9° | 60.0° |
| C22 | C21 | C20 | N19 | 79.0° | 65.0° |
| C22 | C21 | C20 | H18 | 120.5° | 120.1° |
| C22 | C21 | C20 | H19 | 120.5° | 120.0° |
| C22 | C21 | C20 | C26 | 155.0° | 175.0° |
| C22 | C21 | C20 | H17 | 39.4° | 55.0° |
| C22 | C21 | H18 | H19 | 118.5° | 120.0° |
| C21 | C22 | H20 | H21 | 120.7° | 120.0° |
| O18 | C17 | N19 | C20 | 180.0° | 0.1° |
| O18 | C17 | N19 | C12 | 180.0° | 179.9° |
| O18 | C17 | C12 | C13 | 1.1° | 0.1° |
| O18 | C17 | C12 | H6 | 118.7° | 120.0° |
| O18 | C17 | C12 | H7 | 120.9° | 119.9° |
| O18 | C17 | N19 | H16 | 0.0° | 180.0° |
| C20 | N19 | C17 | H16 | 180.0° | 180.0° |
| N19 | C20 | C21 | C26 | 126.0° | 120.0° |
| N19 | C20 | C21 | H17 | 118.4° | 120.0° |
| N19 | C20 | C26 | H17 | 118.0° | 120.0° |
| C20 | N19 | C17 | C12 | 0.0° | 180.0° |
| N19 | C20 | C26 | O27 | 72.6° | 0.0° |
| N19 | C20 | C26 | O28 | 108.7° | 180.0° |
| N19 | C20 | C21 | H18 | 160.5° | 55.1° |
| N19 | C20 | C21 | H19 | 41.5° | 175.0° |
| C17 | N19 | C20 | C21 | 54.6° | 154.9° |
| C17 | N19 | C20 | C26 | 69.8° | 85.1° |
| N19 | C17 | C12 | C13 | 179.0° | 180.0° |
| N19 | C17 | C12 | H6 | 61.2° | 60.1° |
| N19 | C17 | C12 | H7 | 59.1° | 60.0° |
| C17 | N19 | C20 | H17 | 172.6° | 35.0° |
| C21 | C20 | C26 | H17 | 115.6° | 120.0° |
| C21 | C20 | C26 | O27 | 161.1° | 120.0° |
| C21 | C20 | C26 | O28 | 17.7° | 60.0° |
| C21 | C20 | N19 | H16 | 125.4° | 25.0° |
| C20 | C21 | H18 | H19 | 118.5° | 119.9° |
| C20 | C21 | C22 | H20 | 52.2° | 60.0° |
| C20 | C21 | C22 | H21 | 68.2° | 60.0° |
| C20 | C26 | O27 | O28 | 178.8° | 179.9° |
| C26 | C20 | N19 | H16 | 110.2° | 95.0° |
| C26 | C20 | C21 | H18 | 34.5° | 64.9° |
| C26 | C20 | C21 | H19 | 84.5° | 55.0° |
| C20 | C26 | O28 | H23 | 178.7° | 180.0° |
| C17 | C12 | C13 | H6 | 119.8° | 119.9° |
| C17 | C12 | C13 | H7 | 119.8° | 120.0° |
| C17 | C12 | C13 | C14 | 154.0° | 180.0° |
| C17 | C12 | H6 | H7 | 120.5° | 120.0° |
| C17 | C12 | C13 | H8 | 33.7° | 60.0° |
| C17 | C12 | C13 | H9 | 85.7° | 60.1° |
| C12 | C17 | N19 | H16 | 180.0° | 0.1° |
| C12 | C13 | C14 | H8 | 120.3° | 120.1° |
| C12 | C13 | C14 | H9 | 120.3° | 119.9° |
| C12 | C13 | C14 | C15 | 96.0° | 180.0° |
| C13 | C12 | H6 | H7 | 120.5° | 120.0° |
| C12 | C13 | H8 | H9 | 119.1° | 120.0° |
| C12 | C13 | C14 | H10 | 24.1° | 60.0° |
| C12 | C13 | C14 | H11 | 143.9° | 60.0° |
| C13 | C14 | C15 | H10 | 120.1° | 120.0° |
| C13 | C14 | C15 | H11 | 120.1° | 120.0° |
| C13 | C14 | C15 | C16 | 154.8° | 180.0° |
| C14 | C13 | C12 | H6 | 86.2° | 60.1° |
| C14 | C13 | C12 | H7 | 34.2° | 60.0° |
| C14 | C13 | H8 | H9 | 119.2° | 120.0° |
| C13 | C14 | H10 | H11 | 119.6° | 120.0° |
| C13 | C14 | C15 | H12 | 34.7° | 60.0° |
| C13 | C14 | C15 | H13 | 85.1° | 60.1° |
| O27 | C26 | C20 | H17 | 45.4° | 120.0° |
| O27 | C26 | O28 | H23 | 0.0° | 0.0° |
| O28 | C26 | C20 | H17 | 133.3° | 60.0° |
| C14 | C15 | C16 | H12 | 120.1° | 120.1° |
| C14 | C15 | C16 | H13 | 120.1° | 120.0° |
| C14 | C15 | C16 | C29 | 151.0° | 180.0° |
| C15 | C14 | C13 | H8 | 143.7° | 60.0° |
| C15 | C14 | C13 | H9 | 24.3° | 60.0° |
| C15 | C14 | H10 | H11 | 119.6° | 120.0° |
| C14 | C15 | H12 | H13 | 119.8° | 120.0° |
| C14 | C15 | C16 | H14 | 30.8° | 60.0° |
| C14 | C15 | C16 | H15 | 88.8° | 60.0° |
| C15 | C16 | C29 | H14 | 120.2° | 120.0° |
| C15 | C16 | C29 | H15 | 120.2° | 120.0° |
| C15 | C16 | C29 | C6 | 54.9° | 180.0° |
| C16 | C15 | C14 | H10 | 85.1° | 60.0° |
| C16 | C15 | C14 | H11 | 34.7° | 60.0° |
| C16 | C15 | H12 | H13 | 119.8° | 119.9° |
| C15 | C16 | H14 | H15 | 119.5° | 120.0° |
| C15 | C16 | C29 | H24 | 65.1° | 60.0° |
| C15 | C16 | C29 | H25 | 174.9° | 60.0° |
| C16 | C29 | C6 | H24 | 120.0° | 120.0° |
| C16 | C29 | C6 | H25 | 120.0° | 120.0° |
| C16 | C29 | C6 | N5 | 101.8° | 95.0° |
| C16 | C29 | C6 | C7 | 78.6° | 85.0° |
| C29 | C16 | C15 | H12 | 88.9° | 59.9° |
| C29 | C16 | C15 | H13 | 30.9° | 60.0° |
| C29 | C16 | H14 | H15 | 119.5° | 120.0° |
| C16 | C29 | H24 | H25 | 120.0° | 120.0° |
| C29 | C6 | N5 | C7 | 179.7° | 180.0° |
| C29 | C6 | N5 | C9 | 179.7° | 180.0° |
| C29 | C6 | C7 | C8 | 179.9° | 180.0° |
| C29 | C6 | N5 | H2 | 0.3° | 0.0° |
| C29 | C6 | C7 | H3 | 0.1° | 0.1° |
| C6 | C29 | C16 | H14 | 175.1° | 60.0° |
| C6 | C29 | C16 | H15 | 65.3° | 60.0° |
| C6 | C29 | H24 | H25 | 120.0° | 120.0° |
| C6 | N5 | C9 | H2 | 180.0° | 179.9° |
| N5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | N5 | C9 | C8 | 0.6° | 0.1° |
| C6 | N5 | C9 | N1 | 179.9° | 180.0° |
| N5 | C6 | C7 | H3 | 179.7° | 179.9° |
| N5 | C6 | C29 | H24 | 18.2° | 145.0° |
| N5 | C6 | C29 | H25 | 138.2° | 25.0° |
| C7 | C6 | N5 | C9 | 0.6° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | C4 | 179.0° | 180.0° |
| C7 | C6 | N5 | H2 | 179.4° | 180.0° |
| C7 | C6 | C29 | H24 | 161.4° | 35.0° |
| C7 | C6 | C29 | H25 | 41.5° | 155.0° |
| N5 | C9 | C8 | C7 | 0.3° | 0.0° |
| N5 | C9 | C8 | N1 | 179.6° | 179.9° |
| N5 | C9 | C8 | C4 | 179.6° | 179.9° |
| N5 | C9 | N1 | C2 | 179.7° | 180.0° |
| C7 | C8 | C9 | C4 | 179.3° | 180.0° |
| C7 | C8 | C9 | N1 | 179.9° | 180.0° |
| C7 | C8 | C4 | O10 | 0.9° | 0.0° |
| C7 | C8 | C4 | N3 | 178.7° | 180.0° |
| C8 | C9 | N1 | C2 | 0.9° | 0.0° |
| C9 | C8 | C4 | O10 | 179.8° | 180.0° |
| C9 | C8 | C4 | N3 | 2.4° | 0.0° |
| C8 | C9 | N5 | H2 | 179.4° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| N1 | C9 | C8 | C4 | 0.9° | 0.0° |
| C9 | N1 | C2 | N3 | 2.5° | 0.0° |
| C9 | N1 | C2 | N11 | 179.9° | 180.0° |
| N1 | C9 | N5 | H2 | 0.1° | 0.1° |
| C8 | C4 | O10 | N3 | 177.8° | 180.0° |
| C8 | C4 | N3 | C2 | 4.2° | 0.0° |
| C8 | C4 | N3 | H1 | 175.8° | 179.9° |
| C4 | C8 | C7 | H3 | 1.0° | 0.1° |
| N1 | C2 | N3 | C4 | 4.3° | 0.0° |
| N1 | C2 | N3 | N11 | 177.4° | 180.0° |
| N1 | C2 | N3 | H1 | 175.8° | 179.9° |
| N1 | C2 | N11 | H4 | 0.0° | 0.1° |
| N1 | C2 | N11 | H5 | 180.0° | 180.0° |
| O10 | C4 | N3 | C2 | 177.9° | 180.0° |
| O10 | C4 | N3 | H1 | 2.1° | 0.1° |
| C4 | N3 | C2 | H1 | 180.0° | 179.9° |
| C4 | N3 | C2 | N11 | 178.3° | 180.0° |
| N3 | C2 | N11 | H4 | 177.4° | 180.0° |
| N3 | C2 | N11 | H5 | 2.6° | 0.1° |
| N11 | C2 | N3 | H1 | 1.7° | 0.1° |
| C2 | N11 | H4 | H5 | 180.0° | 179.9° |
| H6 | C12 | C13 | H8 | 153.5° | 60.0° |
| H6 | C12 | C13 | H9 | 34.1° | NaN° |
| H7 | C12 | C13 | H8 | 86.1° | 180.0° |
| H7 | C12 | C13 | H9 | 154.5° | 59.9° |
| H8 | C13 | C14 | H10 | 96.1° | 180.0° |
| H8 | C13 | C14 | H11 | 23.6° | 60.0° |
| H9 | C13 | C14 | H10 | 144.4° | 60.0° |
| H9 | C13 | C14 | H11 | 95.9° | 180.0° |
| H10 | C14 | C15 | H12 | 154.9° | 180.0° |
| H10 | C14 | C15 | H13 | 35.0° | 60.0° |
| H11 | C14 | C15 | H12 | 85.4° | 60.0° |
| H11 | C14 | C15 | H13 | 154.8° | 179.9° |
| H12 | C15 | C16 | H14 | 150.9° | 179.9° |
| H12 | C15 | C16 | H15 | 31.3° | 60.0° |
| H13 | C15 | C16 | H14 | 89.2° | 59.9° |
| H13 | C15 | C16 | H15 | 151.1° | 180.0° |
| H14 | C16 | C29 | H24 | 55.1° | 60.0° |
| H14 | C16 | C29 | H25 | 64.9° | 180.0° |
| H15 | C16 | C29 | H24 | 174.7° | 180.0° |
| H15 | C16 | C29 | H25 | 54.7° | 60.1° |
| H16 | N19 | C20 | H17 | 7.4° | 145.0° |
| H17 | C20 | C21 | H18 | 81.1° | 175.0° |
| H17 | C20 | C21 | H19 | 159.8° | 65.1° |
| H18 | C21 | C22 | H20 | 172.7° | 180.0° |
| H18 | C21 | C22 | H21 | 52.3° | 60.0° |
| H19 | C21 | C22 | H20 | 68.2° | 60.0° |
| H19 | C21 | C22 | H21 | 171.3° | 180.0° |
