S00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | S8 | sing | 1.81Å | 1.68Å | |
| S8 | N9 | sing | 1.66Å | 1.61Å | |
| S8 | O12 | doub | 1.42Å | 1.43Å | |
| S8 | O13 | doub | 1.42Å | 1.44Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | N21 | sing | 1.35Å | 1.34Å | |
| C11 | O31 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C20 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| N21 | C25 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.54Å | 1.52Å | |
| C22 | C26 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | sing | 1.55Å | 1.51Å | |
| C24 | C25 | sing | 1.55Å | 1.52Å | |
| C26 | N27 | sing | 1.35Å | 1.33Å | |
| C26 | O30 | doub | 1.21Å | 1.22Å | |
| N27 | C28 | sing | 1.46Å | 1.45Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C29 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C37 | sing | 1.48Å | 1.50Å | |
| C37 | N38 | doub | 1.30Å | 1.27Å | |
| C37 | N39 | sing | 1.38Å | 1.32Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| N38 | HN38 | sing | 0.97Å | 1.00Å | |
| N39 | HN39 | sing | 0.97Å | 1.00Å | |
| N39 | HN3A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | C7 | 120.6° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C5 | C4 | C7 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C4 | C7 | S8 | 112.0° | 109.5° |
| C4 | C7 | H7 | 108.6° | 109.5° |
| C4 | C7 | H7A | 108.6° | 109.4° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C7 | S8 | N9 | 108.7° | 104.5° |
| C7 | S8 | O12 | 110.9° | 110.6° |
| C7 | S8 | O13 | 108.6° | 110.5° |
| S8 | C7 | H7 | 108.6° | 109.5° |
| S8 | C7 | H7A | 108.6° | 109.5° |
| N9 | S8 | O12 | 107.7° | 104.2° |
| N9 | S8 | O13 | 107.4° | 104.3° |
| S8 | N9 | C10 | 124.0° | 120.0° |
| S8 | N9 | HN9 | 104.9° | 120.0° |
| O12 | S8 | O13 | 113.4° | 121.0° |
| N9 | C10 | C11 | 110.8° | 109.5° |
| N9 | C10 | C14 | 106.6° | 109.5° |
| C10 | N9 | HN9 | 104.9° | 120.0° |
| N9 | C10 | H10 | 110.2° | 109.5° |
| C11 | C10 | C14 | 108.7° | 109.5° |
| C10 | C11 | N21 | 118.9° | 120.0° |
| C10 | C11 | O31 | 120.3° | 120.0° |
| C11 | C10 | H10 | 108.2° | 109.5° |
| C10 | C14 | C15 | 114.3° | 109.5° |
| C14 | C10 | H10 | 112.3° | 109.4° |
| C10 | C14 | H14 | 107.9° | 109.5° |
| C10 | C14 | H14A | 107.9° | 109.5° |
| N21 | C11 | O31 | 120.8° | 120.0° |
| C11 | N21 | C22 | 119.1° | 125.7° |
| C11 | N21 | C25 | 128.2° | 125.6° |
| C14 | C15 | C16 | 110.0° | 109.5° |
| C14 | C15 | C20 | 110.5° | 109.5° |
| C15 | C14 | H14 | 107.9° | 109.5° |
| C15 | C14 | H14A | 107.9° | 109.5° |
| C14 | C15 | H15 | 108.3° | 109.5° |
| C16 | C15 | C20 | 109.4° | 109.5° |
| C15 | C16 | C17 | 110.2° | 109.5° |
| C16 | C15 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.2° | 109.4° |
| C15 | C16 | H16A | 109.2° | 109.5° |
| C15 | C20 | C19 | 110.7° | 109.5° |
| C20 | C15 | H15 | 109.0° | 109.5° |
| C15 | C20 | H20 | 109.1° | 109.5° |
| C15 | C20 | H20A | 109.0° | 109.5° |
| C16 | C17 | C18 | 112.3° | 109.5° |
| C17 | C16 | H16 | 109.3° | 109.5° |
| C17 | C16 | H16A | 109.3° | 109.4° |
| C16 | C17 | H17 | 108.5° | 109.5° |
| C16 | C17 | H17A | 108.6° | 109.5° |
| C17 | C18 | C19 | 111.6° | 109.5° |
| C18 | C17 | H17 | 108.6° | 109.5° |
| C18 | C17 | H17A | 108.5° | 109.4° |
| C17 | C18 | H18 | 108.8° | 109.5° |
| C17 | C18 | H18A | 108.8° | 109.5° |
| C18 | C19 | C20 | 110.6° | 109.4° |
| C19 | C18 | H18 | 108.8° | 109.4° |
| C19 | C18 | H18A | 108.7° | 109.5° |
| C18 | C19 | H19 | 109.1° | 109.5° |
| C18 | C19 | H19A | 109.1° | 109.4° |
| C20 | C19 | H19 | 109.1° | 109.4° |
| C20 | C19 | H19A | 109.1° | 109.5° |
| C19 | C20 | H20 | 109.1° | 109.4° |
| C19 | C20 | H20A | 109.1° | 109.5° |
| C22 | N21 | C25 | 112.7° | 108.7° |
| N21 | C22 | C23 | 106.2° | 107.3° |
| N21 | C22 | C26 | 110.1° | 109.9° |
| N21 | C22 | H22 | 111.6° | 109.9° |
| N21 | C25 | C24 | 105.5° | 104.7° |
| N21 | C25 | H25 | 110.8° | 110.3° |
| N21 | C25 | H25A | 110.8° | 110.4° |
| C23 | C22 | C26 | 110.6° | 109.9° |
| C22 | C23 | C24 | 106.9° | 103.0° |
| C23 | C22 | H22 | 111.1° | 109.9° |
| C22 | C23 | H23 | 110.3° | 110.7° |
| C22 | C23 | H23A | 110.3° | 110.7° |
| C22 | C26 | N27 | 117.9° | 120.0° |
| C22 | C26 | O30 | 120.6° | 120.0° |
| C26 | C22 | H22 | 107.3° | 110.0° |
| C23 | C24 | C25 | 108.3° | 101.5° |
| C24 | C23 | H23 | 110.3° | 110.7° |
| C24 | C23 | H23A | 110.3° | 110.7° |
| C23 | C24 | H24 | 109.9° | 111.0° |
| C23 | C24 | H24A | 109.9° | 111.0° |
| C25 | C24 | H24 | 109.8° | 111.2° |
| C25 | C24 | H24A | 109.8° | 110.9° |
| C24 | C25 | H25 | 110.8° | 110.5° |
| C24 | C25 | H25A | 110.8° | 110.4° |
| N27 | C26 | O30 | 121.5° | 120.0° |
| C26 | N27 | C28 | 123.7° | 120.0° |
| C26 | N27 | HN27 | 118.1° | 120.0° |
| N27 | C28 | C29 | 107.4° | 109.5° |
| C28 | N27 | HN27 | 118.2° | 120.0° |
| N27 | C28 | H28 | 110.2° | 109.4° |
| N27 | C28 | H28A | 110.2° | 109.5° |
| C28 | C29 | C32 | 120.5° | 119.9° |
| C28 | C29 | C33 | 120.1° | 119.9° |
| C29 | C28 | H28 | 110.2° | 109.5° |
| C29 | C28 | H28A | 110.1° | 109.4° |
| C32 | C29 | C33 | 119.4° | 120.2° |
| C29 | C32 | C36 | 119.7° | 120.1° |
| C29 | C32 | H32 | 120.2° | 119.9° |
| C29 | C33 | C34 | 120.7° | 120.2° |
| C29 | C33 | H33 | 119.7° | 119.9° |
| C32 | C36 | C35 | 121.2° | 119.8° |
| C36 | C32 | H32 | 120.1° | 119.9° |
| C32 | C36 | H36 | 119.4° | 120.1° |
| C33 | C34 | C35 | 120.2° | 119.8° |
| C34 | C33 | H33 | 119.6° | 119.9° |
| C33 | C34 | H34 | 119.9° | 120.1° |
| C34 | C35 | C36 | 118.8° | 119.8° |
| C34 | C35 | C37 | 120.9° | 120.1° |
| C35 | C34 | H34 | 119.9° | 120.0° |
| C36 | C35 | C37 | 120.3° | 120.1° |
| C35 | C36 | H36 | 119.4° | 120.1° |
| C35 | C37 | N38 | 121.3° | 120.0° |
| C35 | C37 | N39 | 118.4° | 120.0° |
| N38 | C37 | N39 | 120.2° | 120.0° |
| C37 | N38 | HN38 | 112.0° | 120.0° |
| C37 | N39 | HN39 | 120.0° | 119.9° |
| C37 | N39 | HN3A | 120.0° | 120.0° |
| H7 | C7 | H7A | 110.3° | 109.5° |
| H14 | C14 | H14A | 111.0° | 109.5° |
| H16 | C16 | H16A | 109.7° | 109.5° |
| H17 | C17 | H17A | 110.4° | 109.5° |
| H18 | C18 | H18A | 110.1° | 109.5° |
| H19 | C19 | H19A | 109.8° | 109.5° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| H23 | C23 | H23A | 108.6° | 110.8° |
| H24 | C24 | H24A | 109.1° | 111.0° |
| H25 | C25 | H25A | 108.1° | 110.4° |
| H28 | C28 | H28A | 108.8° | 109.5° |
| HN39 | N39 | HN3A | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C3 | C4 | C5 | C7 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C7 | S8 | 80.8° | 85.2° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | C7 | H7 | 39.2° | 154.8° |
| C3 | C4 | C7 | H7A | 159.2° | 34.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | S8 | 99.7° | 94.8° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | C7 | H7 | 140.3° | 25.2° |
| C5 | C4 | C7 | H7A | 20.3° | 145.3° |
| C7 | C4 | C5 | C6 | 179.8° | 179.9° |
| C4 | C7 | S8 | H7 | 120.0° | 120.1° |
| C4 | C7 | S8 | H7A | 120.0° | 119.9° |
| C4 | C7 | S8 | N9 | 171.2° | 175.9° |
| C4 | C7 | S8 | O12 | 70.6° | 64.3° |
| C4 | C7 | S8 | O13 | 54.6° | 72.4° |
| C7 | C4 | C3 | H3 | 0.1° | 0.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C7 | H7 | H7A | 118.9° | 120.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.6° |
| C7 | S8 | N9 | O12 | 120.3° | 116.1° |
| C7 | S8 | N9 | O13 | 117.3° | 116.1° |
| C7 | S8 | O12 | O13 | 122.5° | 131.5° |
| C7 | S8 | N9 | C10 | 78.5° | 65.1° |
| S8 | C7 | H7 | H7A | 119.0° | 120.0° |
| C7 | S8 | N9 | HN9 | 41.5° | 114.8° |
| N9 | S8 | O12 | O13 | 118.6° | 116.7° |
| S8 | N9 | C10 | HN9 | 120.0° | 179.9° |
| S8 | N9 | C10 | C11 | 72.1° | 94.3° |
| S8 | N9 | C10 | C14 | 169.8° | 145.6° |
| N9 | S8 | C7 | H7 | 68.8° | 64.0° |
| N9 | S8 | C7 | H7A | 51.2° | 56.0° |
| S8 | N9 | C10 | H10 | 47.7° | 25.7° |
| O12 | S8 | N9 | C10 | 41.7° | 51.0° |
| O12 | S8 | C7 | H7 | 49.4° | 175.6° |
| O12 | S8 | C7 | H7A | 169.4° | 55.6° |
| O12 | S8 | N9 | HN9 | 161.7° | 129.1° |
| O13 | S8 | N9 | C10 | 164.2° | 178.8° |
| O13 | S8 | C7 | H7 | 174.7° | 47.6° |
| O13 | S8 | C7 | H7A | 65.3° | 167.6° |
| O13 | S8 | N9 | HN9 | 75.9° | 1.3° |
| N9 | C10 | C11 | C14 | 116.9° | 120.0° |
| N9 | C10 | C11 | H10 | 121.0° | 120.0° |
| N9 | C10 | C14 | H10 | 120.8° | 120.0° |
| N9 | C10 | C11 | N21 | 137.8° | 180.0° |
| N9 | C10 | C11 | O31 | 42.7° | 0.1° |
| N9 | C10 | C14 | C15 | 178.6° | 64.0° |
| N9 | C10 | C14 | H14 | 61.4° | 176.0° |
| N9 | C10 | C14 | H14A | 58.6° | 56.0° |
| C11 | C10 | C14 | H10 | 119.7° | 120.0° |
| C10 | C11 | N21 | O31 | 179.6° | 179.9° |
| C11 | C10 | C14 | C15 | 61.9° | 176.0° |
| C10 | C11 | N21 | C22 | 179.7° | 180.0° |
| C10 | C11 | N21 | C25 | 1.4° | 0.3° |
| C11 | C10 | N9 | HN9 | 47.9° | 85.8° |
| C11 | C10 | C14 | H14 | 58.1° | 56.0° |
| C11 | C10 | C14 | H14A | 178.1° | 64.0° |
| C14 | C10 | C11 | N21 | 105.4° | 60.0° |
| C14 | C10 | C11 | O31 | 74.2° | 120.0° |
| C10 | C14 | C15 | H14 | 120.0° | 120.0° |
| C10 | C14 | C15 | H14A | 120.0° | 120.0° |
| C10 | C14 | C15 | C16 | 74.2° | 174.1° |
| C10 | C14 | C15 | C20 | 164.8° | 65.9° |
| C14 | C10 | N9 | HN9 | 70.2° | 34.3° |
| C10 | C14 | H14 | H14A | 118.0° | 120.0° |
| C10 | C14 | C15 | H15 | 45.4° | 54.1° |
| C11 | N21 | C22 | C25 | 179.0° | 179.7° |
| C11 | N21 | C22 | C23 | 178.6° | 179.0° |
| C11 | N21 | C22 | C26 | 61.6° | 59.5° |
| C11 | N21 | C25 | C24 | 177.9° | 155.8° |
| N21 | C11 | C10 | H10 | 16.8° | 60.0° |
| C11 | N21 | C22 | H22 | 57.4° | 61.5° |
| C11 | N21 | C25 | H25 | 62.1° | 85.2° |
| C11 | N21 | C25 | H25A | 57.9° | 37.1° |
| O31 | C11 | N21 | C22 | 0.2° | 0.0° |
| O31 | C11 | N21 | C25 | 179.0° | 179.6° |
| O31 | C11 | C10 | H10 | 163.6° | 120.1° |
| C14 | C15 | C16 | C20 | 121.7° | 120.0° |
| C14 | C15 | C16 | H15 | 119.0° | 120.0° |
| C14 | C15 | C20 | H15 | 119.0° | 120.0° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C14 | C15 | C20 | C19 | 178.3° | 180.0° |
| C15 | C14 | C10 | H10 | 57.8° | 56.0° |
| C15 | C14 | H14 | H14A | 118.0° | 120.0° |
| C14 | C15 | C16 | H16 | 60.2° | 60.1° |
| C14 | C15 | C16 | H16A | 59.8° | 60.0° |
| C14 | C15 | C20 | H20 | 58.3° | 60.0° |
| C14 | C15 | C20 | H20A | 61.7° | 60.0° |
| C16 | C15 | C20 | H15 | 119.7° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 119.9° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 55.6° | 60.0° |
| C16 | C15 | C20 | C19 | 60.3° | 60.0° |
| C16 | C15 | C14 | H14 | 165.7° | 65.9° |
| C16 | C15 | C14 | H14A | 45.8° | 54.1° |
| C15 | C16 | H16 | H16A | 119.7° | 120.1° |
| C15 | C16 | C17 | H17 | 175.6° | 180.0° |
| C15 | C16 | C17 | H17A | 64.4° | 60.0° |
| C16 | C15 | C20 | H20 | 179.7° | 180.0° |
| C16 | C15 | C20 | H20A | 59.7° | 60.0° |
| C20 | C15 | C16 | C17 | 58.5° | 60.0° |
| C15 | C20 | C19 | C18 | 57.7° | 60.0° |
| C15 | C20 | C19 | H20 | 120.0° | 120.0° |
| C15 | C20 | C19 | H20A | 120.0° | 120.0° |
| C20 | C15 | C14 | H14 | 44.7° | 54.1° |
| C20 | C15 | C14 | H14A | 75.2° | 174.1° |
| C20 | C15 | C16 | H16 | 61.5° | 60.0° |
| C20 | C15 | C16 | H16A | 178.5° | 180.0° |
| C15 | C20 | C19 | H19 | 177.7° | 180.0° |
| C15 | C20 | C19 | H19A | 62.3° | 59.9° |
| C15 | C20 | H20 | H20A | 119.5° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 53.1° | 60.0° |
| C17 | C16 | C15 | H15 | 60.9° | 60.0° |
| C17 | C16 | H16 | H16A | 119.7° | 120.0° |
| C16 | C17 | H17 | H17A | 118.9° | 120.0° |
| C16 | C17 | C18 | H18 | 66.9° | 60.0° |
| C16 | C17 | C18 | H18A | 173.1° | 180.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 53.6° | 60.0° |
| C18 | C17 | C16 | H16 | 64.5° | 60.0° |
| C18 | C17 | C16 | H16A | 175.6° | 180.0° |
| C18 | C17 | H17 | H17A | 118.8° | 120.0° |
| C17 | C18 | H18 | H18A | 119.2° | 120.0° |
| C17 | C18 | C19 | H19 | 173.6° | 180.0° |
| C17 | C18 | C19 | H19A | 66.4° | 60.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 119.9° |
| C19 | C18 | C17 | H17 | 173.1° | 180.0° |
| C19 | C18 | C17 | H17A | 66.9° | 60.0° |
| C19 | C18 | H18 | H18A | 119.1° | 120.0° |
| C18 | C19 | H19 | H19A | 119.5° | 120.0° |
| C18 | C19 | C20 | H20 | 177.7° | 180.0° |
| C18 | C19 | C20 | H20A | 62.3° | 60.0° |
| C19 | C20 | C15 | H15 | 59.4° | 60.0° |
| C20 | C19 | C18 | H18 | 66.4° | 60.0° |
| C20 | C19 | C18 | H18A | 173.6° | 180.0° |
| C20 | C19 | H19 | H19A | 119.5° | 120.0° |
| C19 | C20 | H20 | H20A | 119.5° | 120.0° |
| N21 | C22 | C23 | C26 | 119.5° | 119.4° |
| N21 | C22 | C23 | H22 | 121.5° | 119.4° |
| N21 | C22 | C26 | H22 | 121.6° | 121.0° |
| N21 | C22 | C23 | C24 | 4.8° | 22.2° |
| C22 | N21 | C25 | C24 | 1.0° | 24.5° |
| N21 | C22 | C26 | N27 | 136.7° | 180.0° |
| N21 | C22 | C26 | O30 | 42.2° | 0.1° |
| N21 | C22 | C23 | H23 | 124.8° | 140.6° |
| N21 | C22 | C23 | H23A | 115.3° | 96.2° |
| C22 | N21 | C25 | H25 | 119.0° | 94.5° |
| C22 | N21 | C25 | H25A | 121.0° | 143.2° |
| C25 | N21 | C22 | C23 | 2.3° | 1.3° |
| C25 | N21 | C22 | C26 | 117.4° | 120.8° |
| N21 | C25 | C24 | C23 | 4.0° | 37.3° |
| N21 | C25 | C24 | H25 | 120.0° | 118.8° |
| N21 | C25 | C24 | H25A | 120.0° | 118.8° |
| C25 | N21 | C22 | H22 | 123.6° | 118.2° |
| N21 | C25 | C24 | H24 | 116.0° | 80.8° |
| N21 | C25 | C24 | H24A | 124.1° | 155.3° |
| N21 | C25 | H25 | H25A | 121.6° | 122.3° |
| C23 | C22 | C26 | H22 | 121.3° | 121.1° |
| C22 | C23 | C24 | H23 | 120.0° | 118.4° |
| C22 | C23 | C24 | H23A | 120.0° | 118.3° |
| C22 | C23 | C24 | C25 | 5.5° | 35.6° |
| C23 | C22 | C26 | N27 | 106.2° | 62.2° |
| C23 | C22 | C26 | O30 | 74.9° | 117.7° |
| C22 | C23 | H23 | H23A | 121.0° | 123.2° |
| C22 | C23 | C24 | H24 | 114.5° | 82.5° |
| C22 | C23 | C24 | H24A | 125.5° | 153.6° |
| C26 | C22 | C23 | C24 | 114.7° | 97.2° |
| C22 | C26 | N27 | O30 | 178.9° | 179.9° |
| C22 | C26 | N27 | C28 | 178.8° | 180.0° |
| C26 | C22 | C23 | H23 | 5.3° | 21.2° |
| C26 | C22 | C23 | H23A | 125.3° | 144.4° |
| C22 | C26 | N27 | HN27 | 1.2° | 0.1° |
| C23 | C24 | C25 | H24 | 120.0° | 118.1° |
| C23 | C24 | C25 | H24A | 120.0° | 118.0° |
| C24 | C23 | C22 | H22 | 126.3° | 141.6° |
| C24 | C23 | H23 | H23A | 121.0° | 123.3° |
| C23 | C24 | H24 | H24A | 120.5° | 123.9° |
| C23 | C24 | C25 | H25 | 115.9° | 81.5° |
| C23 | C24 | C25 | H25A | 124.0° | 156.1° |
| C25 | C24 | C23 | H23 | 125.5° | 154.0° |
| C25 | C24 | C23 | H23A | 114.5° | 82.7° |
| C25 | C24 | H24 | H24A | 120.4° | 123.9° |
| C24 | C25 | H25 | H25A | 121.6° | 122.4° |
| C26 | N27 | C28 | HN27 | 180.0° | 179.9° |
| C26 | N27 | C28 | C29 | 107.9° | 179.9° |
| N27 | C26 | C22 | H22 | 15.1° | 59.0° |
| C26 | N27 | C28 | H28 | 132.1° | 60.0° |
| C26 | N27 | C28 | H28A | 12.1° | 60.0° |
| O30 | C26 | N27 | C28 | 0.1° | 0.1° |
| O30 | C26 | C22 | H22 | 163.8° | 121.1° |
| O30 | C26 | N27 | HN27 | 179.9° | 180.0° |
| N27 | C28 | C29 | H28 | 120.0° | 120.0° |
| N27 | C28 | C29 | H28A | 120.0° | 120.0° |
| N27 | C28 | C29 | C32 | 78.9° | 90.0° |
| N27 | C28 | C29 | C33 | 100.6° | 90.2° |
| N27 | C28 | H28 | H28A | 120.8° | 120.0° |
| C28 | C29 | C32 | C33 | 179.5° | 179.8° |
| C28 | C29 | C32 | C36 | 179.3° | 180.0° |
| C28 | C29 | C33 | C34 | 179.6° | 180.0° |
| C29 | C28 | N27 | HN27 | 72.2° | 0.0° |
| C29 | C28 | H28 | H28A | 120.8° | 120.0° |
| C28 | C29 | C32 | H32 | 0.7° | 0.0° |
| C28 | C29 | C33 | H33 | 0.5° | 0.1° |
| C29 | C32 | C36 | H32 | 180.0° | 180.0° |
| C32 | C29 | C33 | C34 | 0.1° | 0.2° |
| C29 | C32 | C36 | C35 | 0.4° | 0.1° |
| C32 | C29 | C28 | H28 | 41.1° | 30.0° |
| C32 | C29 | C28 | H28A | 161.1° | 150.0° |
| C32 | C29 | C33 | H33 | 180.0° | 179.7° |
| C29 | C32 | C36 | H36 | 179.6° | 180.0° |
| C33 | C29 | C32 | C36 | 0.2° | 0.2° |
| C29 | C33 | C34 | H33 | 180.0° | 179.9° |
| C29 | C33 | C34 | C35 | 0.1° | 0.1° |
| C33 | C29 | C28 | H28 | 139.4° | 149.8° |
| C33 | C29 | C28 | H28A | 19.4° | 29.8° |
| C33 | C29 | C32 | H32 | 179.8° | 179.8° |
| C29 | C33 | C34 | H34 | 179.9° | 180.0° |
| C32 | C36 | C35 | C34 | 0.3° | 0.3° |
| C32 | C36 | C35 | H36 | 180.0° | 179.9° |
| C32 | C36 | C35 | C37 | 179.0° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.3° |
| C33 | C34 | C35 | C37 | 179.3° | 180.0° |
| C34 | C35 | C36 | C37 | 179.4° | 179.7° |
| C34 | C35 | C37 | N38 | 7.6° | 0.0° |
| C34 | C35 | C37 | N39 | 171.3° | 180.0° |
| C35 | C34 | C33 | H33 | 179.9° | 180.0° |
| C34 | C35 | C36 | H36 | 179.7° | 179.8° |
| C36 | C35 | C37 | N38 | 173.0° | 179.7° |
| C36 | C35 | C37 | N39 | 8.1° | 0.3° |
| C35 | C36 | C32 | H32 | 179.6° | 180.0° |
| C36 | C35 | C34 | H34 | 179.9° | 179.7° |
| C35 | C37 | N38 | N39 | 178.9° | 180.0° |
| C37 | C35 | C34 | H34 | 0.8° | 0.0° |
| C37 | C35 | C36 | H36 | 1.0° | 0.1° |
| C35 | C37 | N38 | HN38 | 178.9° | 180.0° |
| C35 | C37 | N39 | HN39 | 178.9° | 0.1° |
| C35 | C37 | N39 | HN3A | 1.1° | 180.0° |
| N38 | C37 | N39 | HN39 | 0.0° | 179.9° |
| N38 | C37 | N39 | HN3A | 180.0° | 0.0° |
| N39 | C37 | N38 | HN38 | 0.0° | 0.1° |
| C37 | N39 | HN39 | HN3A | 180.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C6 | H6 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| HN9 | N9 | C10 | H10 | 167.7° | 154.2° |
| H10 | C10 | C14 | H14 | 177.8° | 64.0° |
| H10 | C10 | C14 | H14A | 62.2° | 176.0° |
| H14 | C14 | C15 | H15 | 74.6° | 174.1° |
| H14A | C14 | C15 | H15 | 165.4° | 65.9° |
| H15 | C15 | C16 | H16 | 179.1° | 180.0° |
| H15 | C15 | C16 | H16A | 59.2° | 60.0° |
| H15 | C15 | C20 | H20 | 60.6° | 60.0° |
| H15 | C15 | C20 | H20A | 179.4° | 180.0° |
| H16 | C16 | C17 | H17 | 55.6° | 60.0° |
| H16 | C16 | C17 | H17A | 175.6° | 179.9° |
| H16A | C16 | C17 | H17 | 64.4° | 60.0° |
| H16A | C16 | C17 | H17A | 55.6° | 60.0° |
| H17 | C17 | C18 | H18 | 53.1° | 60.0° |
| H17 | C17 | C18 | H18A | 66.9° | 60.0° |
| H17A | C17 | C18 | H18 | 173.1° | 180.0° |
| H17A | C17 | C18 | H18A | 53.1° | 60.1° |
| H18 | C18 | C19 | H19 | 53.6° | 60.0° |
| H18 | C18 | C19 | H19A | 173.6° | 180.0° |
| H18A | C18 | C19 | H19 | 66.3° | 60.0° |
| H18A | C18 | C19 | H19A | 53.6° | 60.1° |
| H19 | C19 | C20 | H20 | 62.3° | 60.0° |
| H19 | C19 | C20 | H20A | 57.7° | 60.0° |
| H19A | C19 | C20 | H20 | 57.7° | 60.0° |
| H19A | C19 | C20 | H20A | 177.7° | 180.0° |
| H22 | C22 | C23 | H23 | 113.7° | 100.0° |
| H22 | C22 | C23 | H23A | 6.2° | 23.2° |
| H23 | C23 | C24 | H24 | 5.5° | 35.8° |
| H23 | C23 | C24 | H24A | 114.5° | 88.1° |
| H23A | C23 | C24 | H24 | 125.5° | 159.1° |
| H23A | C23 | C24 | H24A | 5.4° | 35.2° |
| H24 | C24 | C25 | H25 | 124.0° | 160.4° |
| H24 | C24 | C25 | H25A | 4.0° | 38.0° |
| H24A | C24 | C25 | H25 | 4.1° | 36.4° |
| H24A | C24 | C25 | H25A | 115.9° | 86.0° |
| HN27 | N27 | C28 | H28 | 47.9° | 120.0° |
| HN27 | N27 | C28 | H28A | 167.9° | 119.9° |
| H32 | C32 | C36 | H36 | 0.4° | 0.1° |
| H33 | C33 | C34 | H34 | 0.1° | 0.1° |
