337
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.40Å | 1.39Å | |
| N1 | C14 | sing | 1.35Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | C4 | sing | 1.51Å | 1.56Å | |
| C7 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.40Å | |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| N16 | C6 | sing | 1.40Å | 1.37Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | S17 | sing | 1.81Å | 1.77Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C25 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C26 | sing | 1.48Å | 1.47Å | |
| C26 | C47 | doub | 1.40Å | 1.41Å | Aromatic |
| C76 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C14 | O15 | doub | 1.22Å | 1.24Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | C48 | doub | 1.39Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| S17 | N16 | sing | 1.66Å | 1.65Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| O18 | S17 | doub | 1.42Å | 1.42Å | |
| S17 | O19 | doub | 1.42Å | 1.44Å | |
| C47 | C48 | sing | 1.39Å | 1.41Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | N49 | sing | 1.40Å | 1.41Å | Aromatic |
| N49 | C50 | sing | 1.35Å | 1.37Å | Aromatic |
| N49 | N51 | sing | 1.40Å | 1.38Å | Aromatic |
| C50 | C53 | doub | 1.37Å | 1.37Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| N51 | N52 | doub | 1.29Å | 1.36Å | Aromatic |
| C53 | N52 | sing | 1.34Å | 1.35Å | Aromatic |
| C53 | C61 | sing | 1.48Å | 1.46Å | |
| O62 | C61 | doub | 1.22Å | 1.22Å | |
| C61 | N75 | sing | 1.35Å | 1.35Å | |
| N75 | C76 | sing | 1.46Å | 1.46Å | |
| N75 | HN75 | sing | 0.97Å | 1.00Å | |
| C76 | H76 | sing | 1.09Å | 1.10Å | |
| C76 | H76A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C14 | 123.0° | 120.0° |
| C2 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C2 | C5 | 120.5° | 120.1° |
| N1 | C2 | C3 | 120.2° | 120.0° |
| C14 | N1 | HN1 | 118.5° | 120.0° |
| N1 | C14 | C26 | 115.8° | 120.0° |
| N1 | C14 | O15 | 121.3° | 120.0° |
| C10 | C4 | C7 | 124.0° | 119.9° |
| C10 | C4 | C3 | 119.1° | 119.8° |
| C4 | C10 | C13 | 110.0° | 109.4° |
| C4 | C10 | C12 | 113.6° | 109.5° |
| C4 | C10 | C11 | 109.7° | 109.5° |
| C7 | C4 | C3 | 116.9° | 120.2° |
| C4 | C7 | C6 | 121.5° | 120.1° |
| C4 | C7 | H7 | 119.3° | 119.9° |
| C4 | C3 | C2 | 122.6° | 120.1° |
| C4 | C3 | H3 | 118.7° | 119.9° |
| C6 | C5 | C2 | 119.5° | 119.8° |
| C6 | C5 | O8 | 118.3° | 120.1° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | N16 | 121.0° | 120.1° |
| C2 | C5 | O8 | 122.2° | 120.1° |
| C5 | C2 | C3 | 119.3° | 119.9° |
| C5 | O8 | C9 | 112.8° | 117.0° |
| C7 | C6 | N16 | 118.8° | 120.1° |
| C6 | C7 | H7 | 119.3° | 120.0° |
| C6 | N16 | S17 | 122.3° | 120.0° |
| C6 | N16 | HN16 | 105.4° | 120.0° |
| C15 | C8 | C1 | 121.2° | 120.0° |
| C15 | C8 | H8 | 119.4° | 119.9° |
| C8 | C15 | C16 | 119.6° | 120.0° |
| C8 | C15 | H15 | 120.2° | 120.0° |
| C1 | C8 | H8 | 119.4° | 120.0° |
| C8 | C1 | C76 | 121.2° | 120.0° |
| C8 | C1 | C18 | 118.5° | 120.0° |
| C13 | C10 | C12 | 107.2° | 109.5° |
| C13 | C10 | C11 | 109.7° | 109.5° |
| C10 | C13 | H13 | 109.5° | 109.5° |
| C10 | C13 | H13A | 109.5° | 109.4° |
| C10 | C13 | H13B | 109.4° | 109.5° |
| C12 | C10 | C11 | 106.6° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H12A | 109.5° | 109.4° |
| C10 | C12 | H12B | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11B | 109.5° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C16 | C15 | H15 | 120.2° | 119.9° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | C1 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| S17 | C20 | H20 | 109.5° | 109.5° |
| S17 | C20 | H20A | 109.5° | 109.5° |
| S17 | C20 | H20B | 109.5° | 109.5° |
| C20 | S17 | N16 | 111.5° | 104.5° |
| C20 | S17 | O18 | 108.6° | 110.5° |
| C20 | S17 | O19 | 110.0° | 110.5° |
| H20 | C20 | H20A | 109.5° | 109.4° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| C25 | C22 | C23 | 121.0° | 120.2° |
| C25 | C22 | H22 | 119.5° | 119.9° |
| C22 | C25 | C26 | 119.2° | 120.0° |
| C22 | C25 | H25 | 120.4° | 120.0° |
| C23 | C22 | H22 | 119.5° | 119.9° |
| C22 | C23 | C24 | 118.0° | 119.9° |
| C22 | C23 | C48 | 120.0° | 120.2° |
| C23 | C24 | H24 | 109.5° | 109.5° |
| C23 | C24 | H24A | 109.4° | 109.5° |
| C23 | C24 | H24B | 109.4° | 109.5° |
| C24 | C23 | C48 | 122.0° | 119.9° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| C25 | C26 | C14 | 122.8° | 120.1° |
| C25 | C26 | C47 | 119.1° | 119.8° |
| C26 | C25 | H25 | 120.4° | 120.1° |
| C14 | C26 | C47 | 118.1° | 120.1° |
| C26 | C14 | O15 | 122.9° | 120.0° |
| C26 | C47 | C48 | 122.7° | 119.8° |
| C26 | C47 | H47 | 118.7° | 120.1° |
| C76 | C1 | C18 | 120.2° | 120.0° |
| C1 | C76 | N75 | 110.1° | 109.5° |
| C1 | C76 | H76 | 109.3° | 109.5° |
| C1 | C76 | H76A | 109.1° | 109.5° |
| C1 | C18 | H18 | 119.7° | 120.0° |
| C2 | C3 | H3 | 118.7° | 120.0° |
| O8 | C9 | H9 | 109.5° | 109.5° |
| O8 | C9 | H9A | 109.5° | 109.5° |
| O8 | C9 | H9B | 109.4° | 109.5° |
| H9 | C9 | H9A | 109.4° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| C23 | C48 | C47 | 117.9° | 120.0° |
| C23 | C48 | N49 | 125.0° | 119.9° |
| S17 | N16 | HN16 | 105.4° | 120.0° |
| N16 | S17 | O18 | 106.3° | 104.3° |
| N16 | S17 | O19 | 104.1° | 104.3° |
| O18 | S17 | O19 | 116.2° | 121.0° |
| C48 | C47 | H47 | 118.6° | 120.1° |
| C47 | C48 | N49 | 117.1° | 120.0° |
| C48 | N49 | C50 | 129.1° | 126.6° |
| C48 | N49 | N51 | 117.1° | 126.6° |
| C50 | N49 | N51 | 113.8° | 106.8° |
| N49 | C50 | C53 | 104.7° | 106.8° |
| N49 | C50 | H50 | 127.6° | 126.6° |
| N49 | N51 | N52 | 100.5° | 108.4° |
| C53 | C50 | H50 | 127.7° | 126.6° |
| C50 | C53 | N52 | 107.1° | 108.5° |
| C50 | C53 | C61 | 127.3° | 125.8° |
| N51 | N52 | C53 | 114.0° | 109.5° |
| N52 | C53 | C61 | 125.7° | 125.7° |
| C53 | C61 | O62 | 126.0° | 120.0° |
| C53 | C61 | N75 | 110.9° | 120.0° |
| O62 | C61 | N75 | 123.2° | 120.0° |
| C61 | N75 | C76 | 124.5° | 120.0° |
| C61 | N75 | HN75 | 117.7° | 120.0° |
| C76 | N75 | HN75 | 117.7° | 120.0° |
| N75 | C76 | H76 | 109.3° | 109.4° |
| N75 | C76 | H76A | 109.1° | 109.5° |
| H76 | C76 | H76A | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C14 | HN1 | 180.0° | 179.8° |
| N1 | C2 | C3 | C4 | 179.9° | 180.0° |
| N1 | C2 | C5 | C6 | 180.0° | 180.0° |
| N1 | C2 | C5 | C3 | 179.6° | 180.0° |
| N1 | C2 | C5 | O8 | 0.3° | 0.0° |
| C2 | N1 | C14 | C26 | 179.4° | 174.4° |
| N1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | N1 | C14 | O15 | 0.1° | 5.6° |
| C14 | N1 | C2 | C5 | 135.3° | 156.0° |
| N1 | C14 | C26 | C25 | 26.9° | 0.7° |
| N1 | C14 | C26 | O15 | 179.2° | 180.0° |
| N1 | C14 | C26 | C47 | 153.5° | 180.0° |
| C14 | N1 | C2 | C3 | 45.1° | 24.0° |
| HN1 | N1 | C2 | C5 | 44.6° | 24.2° |
| HN1 | N1 | C14 | C26 | 0.7° | 5.4° |
| HN1 | N1 | C2 | C3 | 135.0° | 155.8° |
| HN1 | N1 | C14 | O15 | 179.9° | 174.6° |
| C10 | C4 | C7 | C3 | 179.9° | 179.7° |
| C10 | C4 | C7 | C6 | 179.7° | 179.7° |
| C10 | C4 | C7 | H7 | 0.3° | 0.3° |
| C4 | C10 | C13 | C12 | 123.9° | 120.0° |
| C4 | C10 | C13 | C11 | 120.7° | 120.0° |
| C4 | C10 | C12 | C11 | 121.0° | 120.1° |
| C4 | C10 | C13 | H13 | 103.0° | 60.0° |
| C4 | C10 | C13 | H13A | 17.0° | 180.0° |
| C4 | C10 | C13 | H13B | 137.0° | 60.0° |
| C10 | C4 | C3 | C2 | 179.5° | 179.8° |
| C10 | C4 | C3 | H3 | 0.5° | 0.3° |
| C4 | C10 | C11 | H11 | 43.7° | 60.0° |
| C4 | C10 | C11 | H11A | 76.3° | 180.0° |
| C4 | C10 | C11 | H11B | 163.7° | 60.0° |
| C4 | C10 | C12 | H12 | 91.6° | 59.9° |
| C4 | C10 | C12 | H12A | 148.4° | 180.0° |
| C4 | C10 | C12 | H12B | 28.3° | 60.0° |
| C4 | C7 | C6 | C5 | 0.1° | 0.0° |
| C4 | C7 | C6 | H7 | 180.0° | 180.0° |
| C4 | C7 | C6 | N16 | 179.8° | 180.0° |
| C7 | C4 | C10 | C13 | 119.7° | 59.7° |
| C7 | C4 | C10 | C12 | 0.4° | 60.2° |
| C7 | C4 | C10 | C11 | 119.6° | 179.7° |
| C7 | C4 | C3 | C2 | 0.4° | 0.0° |
| C7 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C3 | C2 | C5 | 0.5° | 0.0° |
| C3 | C4 | C7 | C6 | 0.2° | 0.0° |
| C3 | C4 | C7 | H7 | 179.8° | 180.0° |
| C3 | C4 | C10 | C13 | 60.4° | 120.0° |
| C3 | C4 | C10 | C12 | 179.6° | 120.0° |
| C3 | C4 | C10 | C11 | 60.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C6 | C5 | C2 | O8 | 179.8° | 180.0° |
| C5 | C6 | C7 | N16 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C2 | C3 | 0.4° | 0.0° |
| C6 | C5 | O8 | C9 | 95.8° | 90.0° |
| C5 | C6 | N16 | S17 | 70.3° | 144.5° |
| C5 | C6 | N16 | HN16 | 49.6° | 35.4° |
| C2 | C5 | C6 | C7 | 0.2° | 0.0° |
| C2 | C5 | C6 | N16 | 179.7° | 180.0° |
| C5 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C5 | O8 | C9 | 84.0° | 90.0° |
| O8 | C5 | C6 | C7 | 180.0° | 180.0° |
| O8 | C5 | C6 | N16 | 0.1° | 0.0° |
| O8 | C5 | C2 | C3 | 179.9° | 180.0° |
| C5 | O8 | C9 | H9 | 122.9° | 60.0° |
| C5 | O8 | C9 | H9A | 117.1° | 60.0° |
| C5 | O8 | C9 | H9B | 2.9° | 180.0° |
| C7 | C6 | N16 | S17 | 109.8° | 35.5° |
| C7 | C6 | N16 | HN16 | 130.3° | 144.6° |
| N16 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | N16 | S17 | C20 | 18.7° | 59.8° |
| C6 | N16 | S17 | HN16 | 120.0° | 179.9° |
| C6 | N16 | S17 | O18 | 136.9° | 56.3° |
| C6 | N16 | S17 | O19 | 99.8° | 175.8° |
| C15 | C8 | C1 | H8 | 180.0° | 179.7° |
| C8 | C15 | C16 | H15 | 180.0° | 180.0° |
| C8 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C8 | C1 | C76 | 178.7° | 180.0° |
| C15 | C8 | C1 | C18 | 1.3° | 0.1° |
| C8 | C15 | C16 | H16 | 179.8° | 180.0° |
| C1 | C8 | C15 | C16 | 0.6° | 0.0° |
| C1 | C8 | C15 | H15 | 179.4° | 180.0° |
| C8 | C1 | C18 | C17 | 1.2° | 0.1° |
| C8 | C1 | C76 | C18 | 177.4° | 179.9° |
| C8 | C1 | C18 | H18 | 178.8° | 180.0° |
| C8 | C1 | C76 | N75 | 6.2° | 90.0° |
| C8 | C1 | C76 | H76 | 126.3° | 150.1° |
| C8 | C1 | C76 | H76A | 113.5° | 30.1° |
| H8 | C8 | C15 | C16 | 179.4° | 179.7° |
| H8 | C8 | C15 | H15 | 0.6° | 0.3° |
| H8 | C8 | C1 | C76 | 1.3° | 0.3° |
| H8 | C8 | C1 | C18 | 178.7° | 179.8° |
| C13 | C10 | C12 | C11 | 117.4° | 120.0° |
| C10 | C13 | H13 | H13A | 120.0° | 120.0° |
| C10 | C13 | H13 | H13B | 120.0° | 120.0° |
| C10 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C10 | C11 | H11 | 164.6° | 180.0° |
| C13 | C10 | C11 | H11A | 44.6° | 60.0° |
| C13 | C10 | C11 | H11B | 75.5° | 60.0° |
| C13 | C10 | C12 | H12 | 146.7° | 60.0° |
| C13 | C10 | C12 | H12A | 26.7° | 60.0° |
| C13 | C10 | C12 | H12B | 93.3° | 180.0° |
| C12 | C10 | C13 | H13 | 133.1° | 180.0° |
| C12 | C10 | C13 | H13A | 106.9° | 60.0° |
| C12 | C10 | C13 | H13B | 13.1° | 60.0° |
| C12 | C10 | C11 | H11 | 79.7° | 60.0° |
| C12 | C10 | C11 | H11A | 160.3° | 60.0° |
| C12 | C10 | C11 | H11B | 40.3° | 179.9° |
| C10 | C12 | H12 | H12A | 120.0° | 120.0° |
| C10 | C12 | H12 | H12B | 120.0° | 120.0° |
| C10 | C12 | H12A | H12B | 120.0° | 120.0° |
| C11 | C10 | C13 | H13 | 17.7° | 60.0° |
| C11 | C10 | C13 | H13A | 137.7° | 60.0° |
| C11 | C10 | C13 | H13B | 102.3° | 180.0° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 119.9° |
| C11 | C10 | C12 | H12 | 29.3° | 180.0° |
| C11 | C10 | C12 | H12A | 90.7° | 60.0° |
| C11 | C10 | C12 | H12B | 149.3° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 179.9° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C1 | 0.5° | 0.0° |
| C16 | C17 | C18 | H18 | 179.5° | 179.9° |
| C17 | C18 | C1 | C76 | 178.7° | 180.0° |
| C17 | C18 | C1 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| H17 | C17 | C18 | C1 | 179.5° | 179.9° |
| H17 | C17 | C16 | H16 | 0.2° | 0.1° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| S17 | C20 | H20 | H20A | 120.0° | 120.0° |
| S17 | C20 | H20 | H20B | 120.0° | 120.0° |
| S17 | C20 | H20A | H20B | 120.0° | 120.0° |
| C20 | S17 | N16 | O18 | 118.2° | 116.1° |
| C20 | S17 | N16 | O19 | 118.6° | 116.1° |
| C20 | S17 | N16 | HN16 | 138.7° | 120.2° |
| C20 | S17 | O18 | O19 | 124.6° | 131.5° |
| H20 | C20 | H20A | H20B | 119.9° | 120.0° |
| H20 | C20 | S17 | N16 | 31.5° | 60.0° |
| H20 | C20 | S17 | O18 | 148.3° | 171.7° |
| H20 | C20 | S17 | O19 | 83.5° | 51.6° |
| H20A | C20 | S17 | N16 | 151.5° | 180.0° |
| H20A | C20 | S17 | O18 | 91.7° | 68.4° |
| H20A | C20 | S17 | O19 | 36.5° | 68.3° |
| H20B | C20 | S17 | N16 | 88.5° | 60.0° |
| H20B | C20 | S17 | O18 | 28.4° | 51.6° |
| H20B | C20 | S17 | O19 | 156.6° | 171.7° |
| C25 | C22 | C23 | H22 | 180.0° | 179.7° |
| C25 | C22 | C23 | C24 | 179.8° | 179.7° |
| C22 | C25 | C26 | H25 | 180.0° | 179.9° |
| C22 | C25 | C26 | C14 | 179.6° | 179.7° |
| C22 | C25 | C26 | C47 | 0.0° | 0.5° |
| C25 | C22 | C23 | C48 | 0.2° | 0.2° |
| C22 | C23 | C24 | C48 | 179.9° | 179.9° |
| C22 | C23 | C24 | H24 | 18.8° | 85.3° |
| C22 | C23 | C24 | H24A | 138.8° | 154.8° |
| C22 | C23 | C24 | H24B | 101.2° | 34.8° |
| C23 | C22 | C25 | C26 | 0.1° | 0.0° |
| C23 | C22 | C25 | H25 | 179.9° | 180.0° |
| C22 | C23 | C48 | C47 | 0.1° | 0.1° |
| C22 | C23 | C48 | N49 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 0.2° | 0.0° |
| H22 | C22 | C25 | C26 | 179.9° | 179.7° |
| H22 | C22 | C23 | C48 | 179.8° | 179.9° |
| H22 | C22 | C25 | H25 | 0.1° | 0.3° |
| C23 | C24 | H24 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C23 | C48 | C47 | 179.8° | 180.0° |
| C24 | C23 | C48 | N49 | 0.3° | 0.1° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | C23 | C48 | 161.1° | 94.7° |
| H24A | C24 | C23 | C48 | 41.1° | 25.3° |
| H24B | C24 | C23 | C48 | 78.9° | 145.3° |
| C25 | C26 | C14 | C47 | 179.7° | 179.3° |
| C25 | C26 | C14 | O15 | 152.3° | 179.3° |
| C25 | C26 | C47 | C48 | 0.1° | 0.8° |
| C25 | C26 | C47 | H47 | 180.0° | 179.3° |
| C14 | C26 | C25 | H25 | 0.3° | 0.2° |
| C14 | C26 | C47 | C48 | 179.6° | 179.9° |
| C14 | C26 | C47 | H47 | 0.4° | 0.0° |
| C47 | C26 | C14 | O15 | 27.3° | 0.0° |
| C26 | C47 | C48 | C23 | 0.0° | 0.6° |
| C47 | C26 | C25 | H25 | 180.0° | 179.5° |
| C26 | C47 | C48 | H47 | 180.0° | 179.9° |
| C26 | C47 | C48 | N49 | 179.9° | 179.5° |
| C76 | C1 | C18 | H18 | 1.3° | 0.1° |
| C1 | C76 | N75 | C61 | 96.4° | 180.0° |
| C1 | C76 | N75 | H76 | 120.0° | 120.0° |
| C1 | C76 | N75 | H76A | 119.7° | 120.0° |
| C1 | C76 | N75 | HN75 | 83.6° | 0.1° |
| C1 | C76 | H76 | H76A | 119.7° | 120.0° |
| C18 | C1 | C76 | N75 | 176.4° | 89.9° |
| C18 | C1 | C76 | H76 | 56.3° | 30.0° |
| C18 | C1 | C76 | H76A | 63.9° | 150.0° |
| O8 | C9 | H9 | H9A | 120.0° | 120.0° |
| O8 | C9 | H9 | H9B | 120.0° | 120.1° |
| O8 | C9 | H9A | H9B | 120.0° | 120.1° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| C23 | C48 | C47 | N49 | 179.9° | 179.9° |
| C23 | C48 | C47 | H47 | 180.0° | 179.5° |
| C23 | C48 | N49 | C50 | 86.8° | 131.1° |
| C23 | C48 | N49 | N51 | 92.8° | 48.8° |
| N16 | S17 | O18 | O19 | 115.3° | 116.8° |
| HN16 | N16 | S17 | O18 | 103.1° | 123.7° |
| HN16 | N16 | S17 | O19 | 20.2° | 4.1° |
| C47 | C48 | N49 | C50 | 93.3° | 48.8° |
| C47 | C48 | N49 | N51 | 87.1° | 131.3° |
| H47 | C47 | C48 | N49 | 0.1° | 0.4° |
| C48 | N49 | C50 | N51 | 179.6° | 179.8° |
| C48 | N49 | C50 | C53 | 179.6° | 179.9° |
| C48 | N49 | C50 | H50 | 0.4° | 0.1° |
| C48 | N49 | N51 | N52 | 179.7° | 179.9° |
| N49 | C50 | C53 | H50 | 180.0° | 180.0° |
| C50 | N49 | N51 | N52 | 0.0° | 0.2° |
| N49 | C50 | C53 | N52 | 0.0° | 0.1° |
| N49 | C50 | C53 | C61 | 179.7° | 180.0° |
| N51 | N49 | C50 | C53 | 0.0° | 0.2° |
| N51 | N49 | C50 | H50 | 180.0° | 179.8° |
| N49 | N51 | N52 | C53 | 0.0° | 0.2° |
| C50 | C53 | N52 | N51 | 0.0° | 0.0° |
| C50 | C53 | N52 | C61 | 179.7° | 179.9° |
| C50 | C53 | C61 | O62 | 12.6° | 0.0° |
| C50 | C53 | C61 | N75 | 166.3° | 180.0° |
| H50 | C50 | C53 | N52 | 180.0° | 179.8° |
| H50 | C50 | C53 | C61 | 0.3° | 0.0° |
| N51 | N52 | C53 | C61 | 179.7° | 179.9° |
| N52 | C53 | C61 | O62 | 167.8° | 179.9° |
| N52 | C53 | C61 | N75 | 13.3° | 0.2° |
| C53 | C61 | O62 | N75 | 178.8° | 180.0° |
| C53 | C61 | N75 | C76 | 178.8° | 180.0° |
| C53 | C61 | N75 | HN75 | 1.2° | 0.0° |
| O62 | C61 | N75 | C76 | 0.1° | 0.0° |
| O62 | C61 | N75 | HN75 | 179.9° | 180.0° |
| C61 | N75 | C76 | HN75 | 180.0° | 180.0° |
| C61 | N75 | C76 | H76 | 23.6° | 60.0° |
| C61 | N75 | C76 | H76A | 143.8° | 60.0° |
| N75 | C76 | H76 | H76A | 119.8° | 120.0° |
| HN75 | N75 | C76 | H76 | 156.4° | 120.0° |
| HN75 | N75 | C76 | H76A | 36.2° | 120.0° |
