38K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | O26 | sing | 1.43Å | 1.45Å | |
| O26 | C21 | sing | 1.35Å | 1.39Å | |
| C21 | N22 | doub | 1.32Å | 1.36Å | Aromatic |
| C21 | N25 | sing | 1.32Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| N25 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C23 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | O24 | sing | 1.35Å | 1.38Å | |
| C19 | C17 | sing | 1.48Å | 1.51Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| O49 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | O47 | sing | 1.35Å | 1.24Å | |
| C13 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N8 | sing | 1.40Å | 1.36Å | |
| N12 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | N8 | sing | 1.39Å | 1.38Å | |
| C9 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | S28 | sing | 1.76Å | 1.63Å | |
| N31 | S28 | sing | 1.66Å | 1.51Å | |
| S28 | O30 | doub | 1.42Å | 1.48Å | |
| S28 | O29 | doub | 1.42Å | 1.48Å | |
| N31 | H1 | sing | 0.97Å | 1.00Å | |
| N31 | H2 | sing | 0.97Å | 1.00Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O47 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O26 | C21 | 123.2° | 117.0° |
| O26 | C27 | H16 | 109.5° | 109.5° |
| O26 | C27 | H17 | 109.5° | 109.5° |
| O26 | C27 | H18 | 109.5° | 109.5° |
| O26 | C21 | N22 | 122.0° | 119.0° |
| O26 | C21 | N25 | 118.1° | 119.0° |
| N22 | C21 | N25 | 119.8° | 122.0° |
| C21 | N22 | C23 | 120.6° | 121.0° |
| C21 | N25 | C20 | 121.5° | 120.8° |
| N22 | C23 | C19 | 120.4° | 119.1° |
| N22 | C23 | H19 | 119.8° | 120.4° |
| N25 | C20 | C19 | 119.9° | 118.9° |
| N25 | C20 | O24 | 118.6° | 120.5° |
| C25 | O24 | C20 | 122.0° | 117.0° |
| O24 | C25 | H13 | 109.5° | 109.5° |
| O24 | C25 | H14 | 109.5° | 109.5° |
| O24 | C25 | H15 | 109.5° | 109.5° |
| C23 | C19 | C20 | 117.8° | 118.2° |
| C23 | C19 | C17 | 121.4° | 120.9° |
| C19 | C23 | H19 | 119.8° | 120.5° |
| C19 | C20 | O24 | 121.6° | 120.6° |
| C20 | C19 | C17 | 120.8° | 120.9° |
| C19 | C17 | C16 | 122.1° | 119.7° |
| C19 | C17 | C18 | 121.1° | 119.7° |
| C16 | C17 | C18 | 116.8° | 120.6° |
| C17 | C16 | C15 | 121.9° | 120.7° |
| C17 | C16 | H11 | 119.0° | 119.7° |
| C17 | C18 | C13 | 121.7° | 119.6° |
| C17 | C18 | H10 | 119.1° | 120.2° |
| C16 | C15 | C14 | 122.0° | 120.0° |
| C15 | C16 | H11 | 119.1° | 119.7° |
| C16 | C15 | H12 | 119.0° | 120.0° |
| C7 | C6 | C5 | 121.0° | 120.2° |
| C6 | C7 | C2 | 119.2° | 120.0° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C6 | C7 | H7 | 120.4° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.2° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C7 | C2 | C1 | 119.8° | 120.1° |
| C7 | C2 | C3 | 119.7° | 119.8° |
| C2 | C7 | H7 | 120.4° | 120.0° |
| C18 | C13 | C14 | 121.8° | 119.2° |
| C18 | C13 | N12 | 117.8° | 120.9° |
| C13 | C18 | H10 | 119.2° | 120.2° |
| C15 | C14 | C13 | 115.8° | 120.0° |
| C15 | C14 | C9 | 123.7° | 121.2° |
| C14 | C15 | H12 | 119.0° | 120.0° |
| C5 | C4 | C3 | 117.5° | 120.0° |
| C5 | C4 | N8 | 124.4° | 120.0° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C2 | C1 | O49 | 117.5° | 120.0° |
| C2 | C1 | O47 | 120.5° | 120.0° |
| C2 | C3 | C4 | 122.2° | 119.8° |
| C2 | C3 | H4 | 118.9° | 120.1° |
| O49 | C1 | O47 | 122.0° | 120.0° |
| C1 | O47 | H8 | 109.5° | 117.0° |
| C14 | C13 | N12 | 120.4° | 119.9° |
| C13 | C14 | C9 | 120.5° | 118.9° |
| C13 | N12 | C11 | 121.2° | 121.7° |
| C14 | C9 | N8 | 124.5° | 121.0° |
| C14 | C9 | C10 | 116.6° | 117.9° |
| C3 | C4 | N8 | 117.7° | 120.0° |
| C4 | C3 | H4 | 118.9° | 120.1° |
| C4 | N8 | C9 | 127.9° | 120.0° |
| C4 | N8 | H3 | 116.1° | 120.0° |
| N12 | C11 | C10 | 121.8° | 121.9° |
| N12 | C11 | H9 | 119.1° | 119.1° |
| N8 | C9 | C10 | 118.2° | 121.0° |
| C9 | N8 | H3 | 116.0° | 120.0° |
| C9 | C10 | C11 | 119.6° | 119.7° |
| C9 | C10 | S28 | 124.0° | 120.1° |
| C11 | C10 | S28 | 116.4° | 120.2° |
| C10 | C11 | H9 | 119.1° | 119.0° |
| C10 | S28 | N31 | 112.5° | 107.2° |
| C10 | S28 | O30 | 109.0° | 106.4° |
| C10 | S28 | O29 | 107.0° | 106.4° |
| N31 | S28 | O30 | 111.6° | 106.4° |
| N31 | S28 | O29 | 100.8° | 106.4° |
| S28 | N31 | H1 | 109.5° | 120.0° |
| S28 | N31 | H2 | 109.5° | 120.0° |
| O30 | S28 | O29 | 115.7° | 123.2° |
| H1 | N31 | H2 | 109.5° | 120.0° |
| H13 | C25 | H14 | 109.5° | 109.4° |
| H13 | C25 | H15 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H18 | 109.5° | 109.4° |
| H17 | C27 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | O26 | C21 | N22 | 139.3° | 0.0° |
| C27 | O26 | C21 | N25 | 40.0° | 179.7° |
| O26 | C27 | H16 | H17 | 120.0° | 120.0° |
| O26 | C27 | H16 | H18 | 120.0° | 120.0° |
| O26 | C27 | H17 | H18 | 120.0° | 120.0° |
| O26 | C21 | N22 | N25 | 179.3° | 179.7° |
| O26 | C21 | N22 | C23 | 179.6° | 180.0° |
| O26 | C21 | N25 | C20 | 179.1° | 179.7° |
| C21 | O26 | C27 | H16 | 180.0° | 60.0° |
| C21 | O26 | C27 | H17 | 60.0° | 180.0° |
| C21 | O26 | C27 | H18 | 60.0° | 60.0° |
| N22 | C21 | N25 | C20 | 0.2° | 0.0° |
| C21 | N22 | C23 | C19 | 0.6° | 0.6° |
| C21 | N22 | C23 | H19 | 179.4° | 180.0° |
| N25 | C21 | N22 | C23 | 0.4° | 0.3° |
| C21 | N25 | C20 | C19 | 0.4° | 0.0° |
| C21 | N25 | C20 | O24 | 179.5° | 180.0° |
| N22 | C23 | C19 | H19 | 180.0° | 179.5° |
| N22 | C23 | C19 | C20 | 0.3° | 0.6° |
| N22 | C23 | C19 | C17 | 178.8° | 179.7° |
| N25 | C20 | O24 | C25 | 26.4° | 0.0° |
| N25 | C20 | C19 | C23 | 0.2° | 0.3° |
| N25 | C20 | C19 | O24 | 179.9° | 180.0° |
| N25 | C20 | C19 | C17 | 179.4° | 180.0° |
| C25 | O24 | C20 | C19 | 153.7° | 180.0° |
| O24 | C25 | H13 | H14 | 120.0° | 120.0° |
| O24 | C25 | H13 | H15 | 120.0° | 120.0° |
| O24 | C25 | H14 | H15 | 120.0° | 120.0° |
| C23 | C19 | C20 | C17 | 179.2° | 179.7° |
| C23 | C19 | C20 | O24 | 179.7° | 179.7° |
| C23 | C19 | C17 | C16 | 130.3° | 129.7° |
| C23 | C19 | C17 | C18 | 51.9° | 50.0° |
| C20 | C19 | C17 | C16 | 50.6° | 50.0° |
| C20 | C19 | C17 | C18 | 127.2° | 130.3° |
| C20 | C19 | C23 | H19 | 179.7° | 180.0° |
| O24 | C20 | C19 | C17 | 0.5° | 0.0° |
| C20 | O24 | C25 | H13 | 180.0° | 179.9° |
| C20 | O24 | C25 | H14 | 60.0° | 60.0° |
| C20 | O24 | C25 | H15 | 60.0° | 60.0° |
| C19 | C17 | C16 | C18 | 177.9° | 179.7° |
| C19 | C17 | C16 | C15 | 179.1° | 180.0° |
| C19 | C17 | C18 | C13 | 179.6° | 179.7° |
| C19 | C17 | C18 | H10 | 0.4° | 0.3° |
| C19 | C17 | C16 | H11 | 0.9° | 0.3° |
| C17 | C19 | C23 | H19 | 1.2° | 0.3° |
| C17 | C16 | C15 | H11 | 180.0° | 179.8° |
| C16 | C17 | C18 | C13 | 1.7° | 0.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.6° |
| C16 | C17 | C18 | H10 | 178.3° | 180.0° |
| C17 | C16 | C15 | H12 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.3° |
| C17 | C18 | C13 | H10 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.8° | 0.0° |
| C17 | C18 | C13 | N12 | 179.5° | 179.8° |
| C18 | C17 | C16 | H11 | 178.7° | 180.0° |
| C16 | C15 | C14 | H12 | 180.0° | 179.4° |
| C16 | C15 | C14 | C13 | 1.2° | 0.6° |
| C16 | C15 | C14 | C9 | 179.7° | 179.8° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C7 | C2 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 1.4° | 0.0° |
| C6 | C7 | C2 | C1 | 179.8° | 180.0° |
| C6 | C7 | C2 | C3 | 0.3° | 0.6° |
| C7 | C6 | C5 | H5 | 178.6° | 180.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.0° | 0.1° |
| C6 | C5 | C4 | N8 | 171.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C7 | C2 | C1 | C3 | 179.5° | 179.4° |
| C7 | C2 | C1 | O49 | 114.4° | 180.0° |
| C7 | C2 | C1 | O47 | 66.9° | 0.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.6° |
| C7 | C2 | C3 | H4 | 179.6° | 179.5° |
| C2 | C7 | C6 | H6 | 179.8° | 180.0° |
| C18 | C13 | C14 | C15 | 0.7° | 0.3° |
| C18 | C13 | C14 | N12 | 179.7° | 179.7° |
| C18 | C13 | C14 | C9 | 179.9° | 180.0° |
| C18 | C13 | N12 | C11 | 179.8° | 180.0° |
| C15 | C14 | C13 | C9 | 179.2° | 179.7° |
| C15 | C14 | C13 | N12 | 179.0° | 179.9° |
| C15 | C14 | C9 | N8 | 10.7° | 0.4° |
| C15 | C14 | C9 | C10 | 179.0° | 179.7° |
| C14 | C15 | C16 | H11 | 179.8° | 179.7° |
| C5 | C4 | C3 | C2 | 1.5° | 0.3° |
| C5 | C4 | C3 | N8 | 173.5° | 179.7° |
| C5 | C4 | N8 | C9 | 24.9° | 54.5° |
| C5 | C4 | N8 | H3 | 155.1° | 125.5° |
| C5 | C4 | C3 | H4 | 178.5° | 179.8° |
| C4 | C5 | C6 | H6 | 178.6° | 179.8° |
| C2 | C1 | O49 | O47 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C3 | H4 | 0.9° | 0.1° |
| C1 | C2 | C7 | H7 | 0.2° | 0.3° |
| C2 | C1 | O47 | H8 | 178.7° | 179.9° |
| C3 | C2 | C1 | O49 | 65.1° | 0.5° |
| C3 | C2 | C1 | O47 | 113.7° | 179.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | N8 | 172.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.7° | 179.7° |
| O49 | C1 | O47 | H8 | 0.0° | 0.0° |
| C14 | C13 | N12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C9 | N8 | 170.2° | 180.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.0° |
| C14 | C13 | C18 | H10 | 179.2° | 180.0° |
| C13 | C14 | C15 | H12 | 178.8° | 180.0° |
| N12 | C13 | C14 | C9 | 0.2° | 0.3° |
| C13 | N12 | C11 | C10 | 0.1° | 0.1° |
| C13 | N12 | C11 | H9 | 179.9° | 180.0° |
| N12 | C13 | C18 | H10 | 0.5° | 0.2° |
| C14 | C9 | N8 | C4 | 36.1° | 88.9° |
| C14 | C9 | N8 | C10 | 170.2° | 179.9° |
| C14 | C9 | C10 | C11 | 0.0° | 0.2° |
| C14 | C9 | C10 | S28 | 177.6° | 180.0° |
| C14 | C9 | N8 | H3 | 143.9° | 91.1° |
| C9 | C14 | C15 | H12 | 0.3° | 0.3° |
| C3 | C4 | N8 | C9 | 148.1° | 125.2° |
| C3 | C4 | N8 | H3 | 31.8° | 54.8° |
| C3 | C4 | C5 | H5 | 178.0° | 180.0° |
| C4 | N8 | C9 | H3 | 180.0° | 180.0° |
| C4 | N8 | C9 | C10 | 134.1° | 91.0° |
| N8 | C4 | C3 | H4 | 8.0° | 0.1° |
| N8 | C4 | C5 | H5 | 9.0° | 0.3° |
| N12 | C11 | C10 | C9 | 0.1° | 0.2° |
| N12 | C11 | C10 | H9 | 180.0° | 180.0° |
| N12 | C11 | C10 | S28 | 177.6° | 180.0° |
| N8 | C9 | C10 | C11 | 170.9° | 179.7° |
| N8 | C9 | C10 | S28 | 6.6° | 0.1° |
| C9 | C10 | C11 | S28 | 177.8° | 179.8° |
| C9 | C10 | S28 | N31 | 66.0° | 78.1° |
| C9 | C10 | S28 | O30 | 58.3° | 168.4° |
| C9 | C10 | S28 | O29 | 175.9° | 35.5° |
| C10 | C9 | N8 | H3 | 45.9° | 89.0° |
| C9 | C10 | C11 | H9 | 179.9° | 179.8° |
| C11 | C10 | S28 | N31 | 111.6° | 101.7° |
| C11 | C10 | S28 | O30 | 124.0° | 11.8° |
| C11 | C10 | S28 | O29 | 1.8° | 144.7° |
| C10 | S28 | N31 | O30 | 122.9° | 113.5° |
| C10 | S28 | N31 | O29 | 113.7° | 113.6° |
| C10 | S28 | O30 | O29 | 120.7° | 123.0° |
| C10 | S28 | N31 | H1 | 180.0° | 118.7° |
| C10 | S28 | N31 | H2 | 60.0° | 61.4° |
| S28 | C10 | C11 | H9 | 2.4° | 0.0° |
| N31 | S28 | O30 | O29 | 114.5° | 123.0° |
| S28 | N31 | H1 | H2 | 120.0° | 180.0° |
| O30 | S28 | N31 | H1 | 57.1° | 5.2° |
| O30 | S28 | N31 | H2 | 177.1° | 174.8° |
| O29 | S28 | N31 | H1 | 66.3° | 127.7° |
| O29 | S28 | N31 | H2 | 53.7° | 52.2° |
| H5 | C5 | C6 | H6 | 1.4° | 0.3° |
| H6 | C6 | C7 | H7 | 0.2° | 0.3° |
| H11 | C16 | C15 | H12 | 0.2° | 0.3° |
| H13 | C25 | H14 | H15 | 120.0° | 120.0° |
| H16 | C27 | H17 | H18 | 120.0° | 120.0° |
