XS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | O38 | sing | 1.43Å | 1.41Å | |
| O38 | C30 | sing | 1.36Å | 1.37Å | |
| C30 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C30 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C44 | O37 | sing | 1.43Å | 1.38Å | |
| C22 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | O37 | sing | 1.36Å | 1.38Å | |
| C29 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C9 | sing | 1.48Å | 1.49Å | |
| N17 | C14 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C9 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| N8 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| N8 | N2 | doub | 1.29Å | 1.39Å | Aromatic |
| C31 | C10 | sing | 1.51Å | 1.54Å | |
| C31 | N24 | sing | 1.46Å | 1.46Å | |
| C14 | N24 | sing | 1.38Å | 1.37Å | |
| C14 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.42Å | Aromatic |
| C6 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | N5 | sing | 1.29Å | 1.38Å | Aromatic |
| C1 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.35Å | |
| N5 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| N5 | C19 | sing | 1.47Å | 1.50Å | |
| C26 | C19 | sing | 1.53Å | 1.54Å | |
| C26 | C33 | sing | 1.53Å | 1.53Å | |
| N7 | C12 | sing | 1.35Å | 1.34Å | |
| C19 | C25 | sing | 1.53Å | 1.53Å | |
| C33 | N18 | sing | 1.47Å | 1.48Å | |
| C12 | O27 | doub | 1.22Å | 1.31Å | |
| C12 | N20 | sing | 1.35Å | 1.33Å | |
| N18 | C35 | sing | 1.47Å | 1.49Å | |
| N18 | C34 | sing | 1.47Å | 1.47Å | |
| N20 | C32 | sing | 1.46Å | 1.46Å | |
| C25 | C34 | sing | 1.53Å | 1.53Å | |
| C42 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C47 | C48 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C39 | sing | 1.53Å | 1.54Å | |
| C32 | C40 | sing | 1.53Å | 1.53Å | |
| C32 | C41 | sing | 1.53Å | 1.53Å | |
| C48 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C43 | C46 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | H1 | sing | 0.97Å | 1.00Å | |
| C41 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H3 | sing | 1.09Å | 1.10Å | |
| C41 | H4 | sing | 1.09Å | 1.10Å | |
| C40 | H5 | sing | 1.09Å | 1.10Å | |
| C40 | H6 | sing | 1.09Å | 1.10Å | |
| C40 | H7 | sing | 1.09Å | 1.10Å | |
| C39 | H8 | sing | 1.09Å | 1.10Å | |
| C39 | H9 | sing | 1.09Å | 1.10Å | |
| C39 | H10 | sing | 1.09Å | 1.10Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C44 | H13 | sing | 1.09Å | 1.10Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| C44 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C45 | H17 | sing | 1.09Å | 1.10Å | |
| C45 | H18 | sing | 1.09Å | 1.10Å | |
| C45 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| N24 | H23 | sing | 0.97Å | 1.00Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.09Å | 1.10Å | |
| C34 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C46 | H44 | sing | 1.08Å | 1.08Å | |
| C48 | H45 | sing | 1.08Å | 1.08Å | |
| C47 | H46 | sing | 1.08Å | 1.08Å | |
| C42 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C45 | O38 | C30 | 123.3° | 117.0° |
| O38 | C45 | H17 | 109.5° | 109.4° |
| O38 | C45 | H18 | 109.4° | 109.5° |
| O38 | C45 | H19 | 109.4° | 109.5° |
| O38 | C30 | C28 | 122.0° | 119.9° |
| O38 | C30 | C22 | 116.9° | 120.0° |
| C28 | C30 | C22 | 121.0° | 120.1° |
| C30 | C28 | C29 | 119.1° | 120.1° |
| C30 | C28 | H16 | 120.4° | 119.9° |
| C30 | C22 | C15 | 119.6° | 119.9° |
| C30 | C22 | H20 | 120.2° | 120.0° |
| C28 | C29 | O37 | 122.3° | 120.0° |
| C28 | C29 | C23 | 119.5° | 120.1° |
| C29 | C28 | H16 | 120.4° | 120.0° |
| C44 | O37 | C29 | 119.0° | 117.0° |
| O37 | C44 | H13 | 109.5° | 109.5° |
| O37 | C44 | H14 | 109.5° | 109.5° |
| O37 | C44 | H15 | 109.4° | 109.5° |
| C22 | C15 | C23 | 118.1° | 119.9° |
| C22 | C15 | C9 | 125.2° | 120.1° |
| C15 | C22 | H20 | 120.2° | 120.0° |
| O37 | C29 | C23 | 118.2° | 120.0° |
| C29 | C23 | C15 | 121.8° | 119.9° |
| C29 | C23 | H12 | 119.1° | 120.1° |
| N17 | C21 | C13 | 120.3° | 118.5° |
| C21 | N17 | C14 | 119.9° | 121.4° |
| N17 | C21 | H22 | 119.9° | 120.7° |
| C21 | C13 | C16 | 121.3° | 121.9° |
| C21 | C13 | C6 | 119.0° | 118.6° |
| C13 | C21 | H22 | 119.8° | 120.8° |
| C13 | C16 | C9 | 117.7° | 118.0° |
| C16 | C13 | C6 | 119.7° | 119.5° |
| C13 | C16 | H21 | 121.1° | 121.0° |
| C16 | C9 | C15 | 118.3° | 120.3° |
| C16 | C9 | C1 | 119.9° | 119.4° |
| C9 | C16 | H21 | 121.2° | 121.0° |
| C23 | C15 | C9 | 114.7° | 120.1° |
| C15 | C23 | H12 | 119.1° | 120.0° |
| C15 | C9 | C1 | 120.2° | 120.3° |
| N17 | C14 | N24 | 120.7° | 118.6° |
| N17 | C14 | N4 | 120.8° | 122.8° |
| C13 | C6 | N4 | 118.9° | 118.4° |
| C13 | C6 | N3 | 120.8° | 120.1° |
| C9 | C1 | N3 | 119.9° | 121.5° |
| C9 | C1 | N7 | 118.2° | 119.3° |
| C10 | N8 | N2 | 106.7° | 108.9° |
| N8 | C10 | C31 | 124.3° | 126.8° |
| N8 | C10 | C11 | 106.8° | 106.5° |
| N8 | N2 | N5 | 109.7° | 110.1° |
| C10 | C31 | N24 | 99.8° | 109.4° |
| C31 | C10 | C11 | 127.8° | 126.7° |
| C10 | C31 | H24 | 111.8° | 109.5° |
| C10 | C31 | H25 | 111.9° | 109.4° |
| C31 | N24 | C14 | 127.4° | 120.0° |
| C31 | N24 | H23 | 104.8° | 120.0° |
| N24 | C31 | H24 | 111.8° | 109.5° |
| N24 | C31 | H25 | 111.8° | 109.5° |
| N24 | C14 | N4 | 118.2° | 118.6° |
| C14 | N24 | H23 | 104.8° | 120.0° |
| C14 | N4 | C6 | 120.8° | 120.3° |
| C10 | C11 | N5 | 109.9° | 106.1° |
| C10 | C11 | H29 | 125.0° | 127.0° |
| N4 | C6 | N3 | 120.3° | 121.4° |
| C6 | N3 | C1 | 121.4° | 121.5° |
| N2 | N5 | C11 | 104.9° | 108.3° |
| N2 | N5 | C19 | 116.6° | 125.8° |
| N3 | C1 | N7 | 121.3° | 119.3° |
| C1 | N7 | C12 | 125.0° | 120.0° |
| C1 | N7 | H11 | 117.5° | 120.0° |
| C11 | N5 | C19 | 136.2° | 125.9° |
| N5 | C11 | H29 | 125.1° | 126.9° |
| N5 | C19 | C26 | 112.1° | 109.5° |
| N5 | C19 | C25 | 109.8° | 109.5° |
| N5 | C19 | H31 | 107.3° | 109.6° |
| C19 | C26 | C33 | 114.5° | 109.3° |
| C26 | C19 | C25 | 113.4° | 109.2° |
| C26 | C19 | H31 | 106.9° | 109.6° |
| C19 | C26 | H32 | 108.2° | 109.5° |
| C19 | C26 | H33 | 108.2° | 109.5° |
| C26 | C33 | N18 | 109.3° | 109.5° |
| C33 | C26 | H32 | 108.2° | 109.5° |
| C33 | C26 | H33 | 108.2° | 109.5° |
| C26 | C33 | H34 | 109.5° | 109.5° |
| C26 | C33 | H35 | 109.5° | 109.5° |
| N7 | C12 | O27 | 117.8° | 120.0° |
| N7 | C12 | N20 | 123.2° | 120.0° |
| C12 | N7 | H11 | 117.5° | 120.0° |
| C19 | C25 | C34 | 114.0° | 109.3° |
| C25 | C19 | H31 | 107.0° | 109.5° |
| C19 | C25 | H39 | 108.3° | 109.5° |
| C19 | C25 | H40 | 108.3° | 109.5° |
| C33 | N18 | C35 | 113.3° | 111.0° |
| C33 | N18 | C34 | 105.0° | 111.2° |
| N18 | C33 | H34 | 109.5° | 109.5° |
| N18 | C33 | H35 | 109.5° | 109.5° |
| O27 | C12 | N20 | 118.5° | 120.0° |
| C12 | N20 | C32 | 128.8° | 120.0° |
| C12 | N20 | H1 | 115.6° | 120.0° |
| C35 | N18 | C34 | 111.5° | 111.0° |
| N18 | C35 | C36 | 114.8° | 109.5° |
| N18 | C35 | H41 | 108.1° | 109.4° |
| N18 | C35 | H42 | 108.1° | 109.5° |
| N18 | C34 | C25 | 108.8° | 109.5° |
| N18 | C34 | H37 | 109.6° | 109.5° |
| N18 | C34 | H38 | 109.6° | 109.5° |
| N20 | C32 | C39 | 107.5° | 109.5° |
| N20 | C32 | C40 | 113.4° | 109.5° |
| N20 | C32 | C41 | 107.8° | 109.5° |
| C32 | N20 | H1 | 115.6° | 120.0° |
| C25 | C34 | H37 | 109.6° | 109.4° |
| C25 | C34 | H38 | 109.6° | 109.5° |
| C34 | C25 | H39 | 108.3° | 109.5° |
| C34 | C25 | H40 | 108.3° | 109.5° |
| C47 | C42 | C36 | 120.9° | 120.0° |
| C42 | C47 | C48 | 120.2° | 120.0° |
| C42 | C47 | H46 | 119.9° | 120.0° |
| C47 | C42 | H47 | 119.5° | 120.0° |
| C42 | C36 | C35 | 121.5° | 120.0° |
| C42 | C36 | C43 | 118.4° | 120.0° |
| C36 | C42 | H47 | 119.6° | 120.0° |
| C35 | C36 | C43 | 120.0° | 120.1° |
| C36 | C35 | H41 | 108.1° | 109.4° |
| C36 | C35 | H42 | 108.1° | 109.5° |
| C47 | C48 | C46 | 119.7° | 120.0° |
| C47 | C48 | H45 | 120.1° | 120.0° |
| C48 | C47 | H46 | 119.9° | 120.0° |
| C36 | C43 | C46 | 120.9° | 120.1° |
| C36 | C43 | H43 | 119.5° | 120.0° |
| C39 | C32 | C40 | 107.0° | 109.5° |
| C39 | C32 | C41 | 111.2° | 109.4° |
| C32 | C39 | H8 | 109.5° | 109.5° |
| C32 | C39 | H9 | 109.4° | 109.4° |
| C32 | C39 | H10 | 109.4° | 109.4° |
| C40 | C32 | C41 | 109.9° | 109.5° |
| C32 | C40 | H5 | 109.5° | 109.5° |
| C32 | C40 | H6 | 109.5° | 109.5° |
| C32 | C40 | H7 | 109.5° | 109.5° |
| C32 | C41 | H2 | 109.5° | 109.4° |
| C32 | C41 | H3 | 109.5° | 109.5° |
| C32 | C41 | H4 | 109.5° | 109.5° |
| C48 | C46 | C43 | 119.9° | 120.0° |
| C48 | C46 | H44 | 120.0° | 120.0° |
| C46 | C48 | H45 | 120.2° | 120.0° |
| C46 | C43 | H43 | 119.5° | 120.0° |
| C43 | C46 | H44 | 120.1° | 120.1° |
| H2 | C41 | H3 | 109.5° | 109.5° |
| H2 | C41 | H4 | 109.4° | 109.4° |
| H3 | C41 | H4 | 109.4° | 109.5° |
| H5 | C40 | H6 | 109.4° | 109.4° |
| H5 | C40 | H7 | 109.5° | 109.5° |
| H6 | C40 | H7 | 109.4° | 109.5° |
| H8 | C39 | H9 | 109.5° | 109.5° |
| H8 | C39 | H10 | 109.5° | 109.5° |
| H9 | C39 | H10 | 109.5° | 109.5° |
| H13 | C44 | H14 | 109.4° | 109.5° |
| H13 | C44 | H15 | 109.5° | 109.5° |
| H14 | C44 | H15 | 109.5° | 109.4° |
| H17 | C45 | H18 | 109.5° | 109.5° |
| H17 | C45 | H19 | 109.5° | 109.5° |
| H18 | C45 | H19 | 109.5° | 109.5° |
| H24 | C31 | H25 | 109.5° | 109.5° |
| H32 | C26 | H33 | 109.5° | 109.6° |
| H34 | C33 | H35 | 109.5° | 109.4° |
| H37 | C34 | H38 | 109.5° | 109.4° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H41 | C35 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C45 | O38 | C30 | C28 | 0.6° | 0.0° |
| C45 | O38 | C30 | C22 | 178.7° | 179.7° |
| O38 | C45 | H17 | H18 | 120.0° | 120.0° |
| O38 | C45 | H17 | H19 | 120.0° | 120.0° |
| O38 | C45 | H18 | H19 | 120.0° | 120.0° |
| O38 | C30 | C28 | C22 | 178.1° | 179.7° |
| O38 | C30 | C28 | C29 | 178.5° | 180.0° |
| O38 | C30 | C22 | C15 | 174.4° | 179.8° |
| O38 | C30 | C28 | H16 | 1.5° | 0.0° |
| C30 | O38 | C45 | H17 | 180.0° | 60.0° |
| C30 | O38 | C45 | H18 | 60.0° | 180.0° |
| C30 | O38 | C45 | H19 | 60.0° | 60.0° |
| O38 | C30 | C22 | H20 | 5.6° | 0.3° |
| C30 | C28 | C29 | H16 | 180.0° | 180.0° |
| C28 | C30 | C22 | C15 | 7.5° | 0.6° |
| C30 | C28 | C29 | O37 | 179.1° | 180.0° |
| C30 | C28 | C29 | C23 | 2.0° | 0.0° |
| C28 | C30 | C22 | H20 | 172.5° | 180.0° |
| C22 | C30 | C28 | C29 | 3.4° | 0.3° |
| C30 | C22 | C15 | H20 | 180.0° | 179.5° |
| C30 | C22 | C15 | C23 | 9.9° | 0.5° |
| C30 | C22 | C15 | C9 | 173.3° | 179.7° |
| C22 | C30 | C28 | H16 | 176.6° | 179.7° |
| C28 | C29 | O37 | C44 | 0.3° | 0.0° |
| C28 | C29 | O37 | C23 | 177.1° | 180.0° |
| C28 | C29 | C23 | C15 | 4.9° | 0.0° |
| C28 | C29 | C23 | H12 | 175.2° | 180.0° |
| C44 | O37 | C29 | C23 | 177.4° | 180.0° |
| O37 | C44 | H13 | H14 | 120.0° | 120.0° |
| O37 | C44 | H13 | H15 | 120.0° | 120.0° |
| O37 | C44 | H14 | H15 | 120.0° | 120.0° |
| C22 | C15 | C23 | C29 | 8.8° | 0.2° |
| C22 | C15 | C9 | C16 | 51.4° | 129.7° |
| C22 | C15 | C23 | C9 | 165.1° | 179.8° |
| C22 | C15 | C9 | C1 | 143.1° | 50.3° |
| C22 | C15 | C23 | H12 | 171.2° | 179.8° |
| O37 | C29 | C23 | C15 | 178.0° | 180.0° |
| O37 | C29 | C23 | H12 | 2.0° | 0.0° |
| C29 | O37 | C44 | H13 | 180.0° | 180.0° |
| C29 | O37 | C44 | H14 | 60.0° | 60.0° |
| C29 | O37 | C44 | H15 | 60.0° | 59.9° |
| O37 | C29 | C28 | H16 | 0.9° | 0.0° |
| C29 | C23 | C15 | H12 | 180.0° | 180.0° |
| C29 | C23 | C15 | C9 | 173.9° | 180.0° |
| C23 | C29 | C28 | H16 | 177.9° | 180.0° |
| N17 | C21 | C13 | H22 | 180.0° | 179.9° |
| N17 | C21 | C13 | C16 | 176.0° | 179.9° |
| N17 | C21 | C13 | C6 | 2.8° | 0.1° |
| C21 | N17 | C14 | N24 | 176.2° | 180.0° |
| C21 | N17 | C14 | N4 | 2.0° | 0.0° |
| C21 | C13 | C16 | C6 | 178.8° | 179.9° |
| C21 | C13 | C16 | C9 | 177.7° | 179.9° |
| C13 | C21 | N17 | C14 | 2.0° | 0.0° |
| C21 | C13 | C6 | N4 | 0.4° | 0.1° |
| C21 | C13 | C6 | N3 | 178.4° | 179.9° |
| C21 | C13 | C16 | H21 | 2.3° | 0.1° |
| C13 | C16 | C9 | H21 | 180.0° | 179.9° |
| C13 | C16 | C9 | C15 | 173.4° | 179.9° |
| C13 | C16 | C9 | C1 | 7.9° | 0.1° |
| C16 | C13 | C6 | N4 | 179.2° | 179.9° |
| C16 | C13 | C6 | N3 | 0.4° | 0.0° |
| C16 | C13 | C21 | H22 | 4.0° | 0.1° |
| C16 | C9 | C15 | C23 | 112.5° | 50.0° |
| C16 | C9 | C15 | C1 | 165.5° | 180.0° |
| C9 | C16 | C13 | C6 | 3.5° | 0.1° |
| C16 | C9 | C1 | N3 | 8.5° | 0.0° |
| C16 | C9 | C1 | N7 | 179.8° | 179.8° |
| C23 | C15 | C9 | C1 | 53.0° | 130.0° |
| C23 | C15 | C22 | H20 | 170.1° | 180.0° |
| C15 | C9 | C1 | N3 | 173.7° | 180.0° |
| C15 | C9 | C1 | N7 | 15.0° | 0.2° |
| C9 | C15 | C23 | H12 | 6.1° | 0.0° |
| C9 | C15 | C22 | H20 | 6.7° | 0.3° |
| C15 | C9 | C16 | H21 | 6.6° | 0.0° |
| N17 | C14 | N24 | C31 | 15.2° | 0.0° |
| N17 | C14 | N24 | N4 | 174.4° | 180.0° |
| N17 | C14 | N4 | C6 | 5.3° | 0.0° |
| C14 | N17 | C21 | H22 | 178.0° | 179.9° |
| N17 | C14 | N24 | H23 | 137.6° | 180.0° |
| C13 | C6 | N4 | C14 | 4.4° | 0.0° |
| C13 | C6 | N4 | N3 | 178.8° | 180.0° |
| C13 | C6 | N3 | C1 | 0.1° | 0.0° |
| C6 | C13 | C16 | H21 | 176.5° | 180.0° |
| C6 | C13 | C21 | H22 | 177.2° | 180.0° |
| C9 | C1 | N3 | C6 | 4.5° | 0.0° |
| C9 | C1 | N3 | N7 | 171.0° | 179.7° |
| C9 | C1 | N7 | C12 | 177.9° | 179.7° |
| C9 | C1 | N7 | H11 | 2.1° | 0.3° |
| C1 | C9 | C16 | H21 | 172.1° | 180.0° |
| N8 | C10 | C31 | C11 | 166.4° | 179.7° |
| N8 | C10 | C31 | N24 | 68.4° | 84.7° |
| C10 | N8 | N2 | N5 | 12.3° | 0.0° |
| N8 | C10 | C11 | N5 | 4.6° | 0.3° |
| N8 | C10 | C31 | H24 | 173.2° | 155.3° |
| N8 | C10 | C31 | H25 | 50.0° | 35.2° |
| N8 | C10 | C11 | H29 | 175.4° | 179.8° |
| N2 | N8 | C10 | C31 | 164.2° | 180.0° |
| N2 | N8 | C10 | C11 | 4.7° | 0.2° |
| N8 | N2 | N5 | C11 | 14.9° | 0.2° |
| N8 | N2 | N5 | C19 | 179.4° | 180.0° |
| C10 | C31 | N24 | H24 | 118.4° | 120.0° |
| C10 | C31 | N24 | H25 | 118.4° | 119.9° |
| C10 | C31 | N24 | C14 | 109.3° | 180.0° |
| C31 | C10 | C11 | N5 | 172.9° | 179.9° |
| C10 | C31 | N24 | H23 | 13.0° | 0.0° |
| C10 | C31 | H24 | H25 | 124.5° | 120.0° |
| C31 | C10 | C11 | H29 | 7.1° | 0.0° |
| C31 | N24 | C14 | H23 | 122.4° | 180.0° |
| C31 | N24 | C14 | N4 | 170.4° | 180.0° |
| N24 | C31 | C10 | C11 | 98.0° | 95.0° |
| N24 | C31 | H24 | H25 | 124.5° | 120.0° |
| N24 | C14 | N4 | C6 | 179.7° | 180.0° |
| C14 | N24 | C31 | H24 | 132.3° | 60.0° |
| C14 | N24 | C31 | H25 | 9.1° | 60.0° |
| C14 | N4 | C6 | N3 | 174.4° | 180.0° |
| N4 | C14 | N24 | H23 | 48.0° | 0.0° |
| C10 | C11 | N5 | N2 | 11.8° | 0.3° |
| C10 | C11 | N5 | H29 | 180.0° | 179.9° |
| C10 | C11 | N5 | C19 | 173.2° | 179.9° |
| C11 | C10 | C31 | H24 | 20.4° | 25.0° |
| C11 | C10 | C31 | H25 | 143.6° | 145.0° |
| N4 | C6 | N3 | C1 | 178.8° | 180.0° |
| C6 | N3 | C1 | N7 | 175.5° | 179.7° |
| N2 | N5 | C11 | C19 | 161.4° | 179.8° |
| N2 | N5 | C19 | C26 | 79.1° | 145.4° |
| N2 | N5 | C19 | C25 | 154.0° | 95.0° |
| N2 | N5 | C11 | H29 | 168.2° | 179.8° |
| N2 | N5 | C19 | H31 | 38.1° | 25.2° |
| N3 | C1 | N7 | C12 | 6.8° | 0.0° |
| N3 | C1 | N7 | H11 | 173.2° | 180.0° |
| C1 | N7 | C12 | H11 | 180.0° | 180.0° |
| C1 | N7 | C12 | O27 | 173.3° | 0.1° |
| C1 | N7 | C12 | N20 | 1.1° | 179.7° |
| C11 | N5 | C19 | C26 | 121.1° | 34.4° |
| C11 | N5 | C19 | C25 | 5.8° | 85.3° |
| C11 | N5 | C19 | H31 | 121.7° | 154.6° |
| N5 | C19 | C26 | C25 | 125.0° | 119.9° |
| N5 | C19 | C26 | H31 | 117.4° | 120.2° |
| N5 | C19 | C26 | C33 | 157.9° | 177.5° |
| N5 | C19 | C25 | H31 | 116.2° | 120.2° |
| N5 | C19 | C25 | C34 | 160.3° | 177.5° |
| C19 | N5 | C11 | H29 | 6.8° | 0.0° |
| N5 | C19 | C26 | H32 | 81.3° | 62.5° |
| N5 | C19 | C26 | H33 | 37.2° | 57.6° |
| N5 | C19 | C25 | H39 | 39.7° | 57.6° |
| N5 | C19 | C25 | H40 | 79.0° | 62.5° |
| C19 | C26 | C33 | H32 | 120.8° | 119.9° |
| C19 | C26 | C33 | H33 | 120.7° | 119.9° |
| C26 | C19 | C25 | H31 | 117.6° | 120.0° |
| C19 | C26 | C33 | N18 | 51.8° | 59.2° |
| C26 | C19 | C25 | C34 | 34.1° | 57.7° |
| C19 | C26 | H32 | H33 | 117.7° | 120.2° |
| C19 | C26 | C33 | H34 | 68.2° | 60.8° |
| C19 | C26 | C33 | H35 | 171.8° | 179.2° |
| C26 | C19 | C25 | H39 | 86.5° | 62.3° |
| C26 | C19 | C25 | H40 | 154.8° | 177.6° |
| C33 | C26 | C19 | C25 | 33.0° | 57.7° |
| C26 | C33 | N18 | H34 | 120.0° | 120.0° |
| C26 | C33 | N18 | H35 | 120.0° | 120.1° |
| C26 | C33 | N18 | C35 | 167.5° | 174.1° |
| C26 | C33 | N18 | C34 | 70.7° | 61.8° |
| C33 | C26 | C19 | H31 | 84.7° | 62.3° |
| C33 | C26 | H32 | H33 | 117.7° | 120.1° |
| C26 | C33 | H34 | H35 | 120.1° | 120.0° |
| N7 | C12 | O27 | N20 | 172.5° | 179.8° |
| N7 | C12 | N20 | C32 | 177.3° | 179.8° |
| N7 | C12 | N20 | H1 | 2.7° | 0.2° |
| C19 | C25 | C34 | N18 | 54.3° | 59.2° |
| C19 | C25 | C34 | H39 | 120.7° | 120.0° |
| C19 | C25 | C34 | H40 | 120.7° | 119.9° |
| C25 | C19 | C26 | H32 | 153.7° | 177.6° |
| C25 | C19 | C26 | H33 | 87.8° | 62.2° |
| C19 | C25 | C34 | H37 | 65.6° | 60.8° |
| C19 | C25 | C34 | H38 | 174.2° | 179.2° |
| C19 | C25 | H39 | H40 | 117.9° | 120.1° |
| C33 | N18 | C35 | C34 | 118.1° | 124.2° |
| C33 | N18 | C34 | C25 | 71.9° | 61.7° |
| C33 | N18 | C35 | C36 | 155.2° | 170.0° |
| N18 | C33 | C26 | H32 | 172.6° | 179.1° |
| N18 | C33 | C26 | H33 | 68.9° | 60.8° |
| N18 | C33 | H34 | H35 | 120.1° | 120.0° |
| C33 | N18 | C34 | H37 | 48.0° | 58.2° |
| C33 | N18 | C34 | H38 | 168.2° | 178.2° |
| C33 | N18 | C35 | H41 | 84.0° | 70.1° |
| C33 | N18 | C35 | H42 | 34.4° | 50.0° |
| O27 | C12 | N20 | C32 | 5.2° | 0.0° |
| O27 | C12 | N20 | H1 | 174.8° | 180.0° |
| O27 | C12 | N7 | H11 | 6.7° | 180.0° |
| C12 | N20 | C32 | H1 | 180.0° | 180.0° |
| C12 | N20 | C32 | C39 | 159.2° | 60.0° |
| C12 | N20 | C32 | C40 | 41.2° | 60.0° |
| C12 | N20 | C32 | C41 | 80.7° | 180.0° |
| N20 | C12 | N7 | H11 | 178.9° | 0.2° |
| C35 | N18 | C34 | C25 | 165.1° | 174.2° |
| N18 | C35 | C36 | C42 | 34.1° | 90.3° |
| N18 | C35 | C36 | H41 | 120.8° | 119.9° |
| N18 | C35 | C36 | H42 | 120.8° | 120.0° |
| N18 | C35 | C36 | C43 | 148.1° | 89.9° |
| C35 | N18 | C33 | H34 | 72.5° | 65.9° |
| C35 | N18 | C33 | H35 | 47.5° | 54.1° |
| C35 | N18 | C34 | H37 | 75.0° | 65.9° |
| C35 | N18 | C34 | H38 | 45.1° | 54.1° |
| N18 | C35 | H41 | H42 | 117.6° | 120.0° |
| N18 | C34 | C25 | H37 | 119.9° | 120.0° |
| N18 | C34 | C25 | H38 | 119.9° | 120.1° |
| C34 | N18 | C35 | C36 | 86.7° | 65.7° |
| C34 | N18 | C33 | H34 | 49.3° | 58.3° |
| C34 | N18 | C33 | H35 | 169.4° | 178.2° |
| N18 | C34 | H37 | H38 | 120.3° | 120.0° |
| N18 | C34 | C25 | H39 | 66.4° | 60.8° |
| N18 | C34 | C25 | H40 | 175.0° | 179.1° |
| C34 | N18 | C35 | H41 | 34.1° | 54.2° |
| C34 | N18 | C35 | H42 | 152.6° | 174.2° |
| N20 | C32 | C39 | C40 | 122.1° | 120.0° |
| N20 | C32 | C39 | C41 | 117.8° | 120.0° |
| N20 | C32 | C40 | C41 | 120.8° | 120.0° |
| N20 | C32 | C41 | H2 | 180.0° | 60.0° |
| N20 | C32 | C41 | H3 | 60.0° | 180.0° |
| N20 | C32 | C41 | H4 | 60.0° | 59.9° |
| N20 | C32 | C40 | H5 | 180.0° | 60.0° |
| N20 | C32 | C40 | H6 | 60.0° | 180.0° |
| N20 | C32 | C40 | H7 | 60.0° | 60.0° |
| N20 | C32 | C39 | H8 | 180.0° | 60.0° |
| N20 | C32 | C39 | H9 | 60.0° | 180.0° |
| N20 | C32 | C39 | H10 | 60.0° | 60.1° |
| C34 | C25 | C19 | H31 | 83.5° | 62.3° |
| C25 | C34 | H37 | H38 | 120.3° | 120.0° |
| C34 | C25 | H39 | H40 | 118.0° | 120.1° |
| C47 | C42 | C36 | H47 | 180.0° | 179.4° |
| C47 | C42 | C36 | C35 | 178.8° | 179.7° |
| C42 | C47 | C48 | H46 | 180.0° | 179.7° |
| C47 | C42 | C36 | C43 | 1.1° | 0.6° |
| C42 | C47 | C48 | C46 | 0.2° | 0.3° |
| C42 | C47 | C48 | H45 | 179.8° | 179.8° |
| C42 | C36 | C35 | C43 | 177.7° | 179.7° |
| C36 | C42 | C47 | C48 | 0.5° | 0.6° |
| C42 | C36 | C43 | C46 | 1.1° | 0.3° |
| C42 | C36 | C35 | H41 | 155.0° | 149.8° |
| C42 | C36 | C35 | H42 | 86.6° | 29.7° |
| C42 | C36 | C43 | H43 | 178.9° | 179.7° |
| C36 | C42 | C47 | H46 | 179.5° | 179.7° |
| C35 | C36 | C43 | C46 | 178.9° | 180.0° |
| C36 | C35 | H41 | H42 | 117.6° | 120.0° |
| C35 | C36 | C43 | H43 | 1.1° | 0.0° |
| C35 | C36 | C42 | H47 | 1.2° | 0.3° |
| C47 | C48 | C46 | H45 | 180.0° | 179.9° |
| C47 | C48 | C46 | C43 | 0.1° | 0.0° |
| C47 | C48 | C46 | H44 | 179.9° | 180.0° |
| C48 | C47 | C42 | H47 | 179.5° | 180.0° |
| C36 | C43 | C46 | C48 | 0.5° | 0.0° |
| C36 | C43 | C46 | H43 | 180.0° | 180.0° |
| C43 | C36 | C35 | H41 | 27.3° | 30.0° |
| C43 | C36 | C35 | H42 | 91.1° | 150.0° |
| C36 | C43 | C46 | H44 | 179.5° | 180.0° |
| C43 | C36 | C42 | H47 | 178.9° | 180.0° |
| C39 | C32 | C40 | C41 | 120.9° | 119.9° |
| C39 | C32 | N20 | H1 | 20.7° | 120.0° |
| C39 | C32 | C41 | H2 | 62.4° | 180.0° |
| C39 | C32 | C41 | H3 | 57.6° | 60.0° |
| C39 | C32 | C41 | H4 | 177.6° | 60.0° |
| C39 | C32 | C40 | H5 | 61.7° | 60.0° |
| C39 | C32 | C40 | H6 | 178.3° | 60.0° |
| C39 | C32 | C40 | H7 | 58.3° | 180.0° |
| C32 | C39 | H8 | H9 | 120.0° | 120.0° |
| C32 | C39 | H8 | H10 | 120.0° | 120.0° |
| C32 | C39 | H9 | H10 | 119.9° | 119.9° |
| C40 | C32 | N20 | H1 | 138.8° | 120.0° |
| C40 | C32 | C41 | H2 | 55.9° | 60.0° |
| C40 | C32 | C41 | H3 | 175.9° | 59.9° |
| C40 | C32 | C41 | H4 | 64.1° | 180.0° |
| C32 | C40 | H5 | H6 | 120.0° | 120.0° |
| C32 | C40 | H5 | H7 | 120.0° | 120.0° |
| C32 | C40 | H6 | H7 | 120.0° | 120.0° |
| C40 | C32 | C39 | H8 | 57.9° | 180.0° |
| C40 | C32 | C39 | H9 | 62.1° | 60.0° |
| C40 | C32 | C39 | H10 | 177.9° | 60.0° |
| C41 | C32 | N20 | H1 | 99.3° | 0.0° |
| C32 | C41 | H2 | H3 | 120.0° | 120.0° |
| C32 | C41 | H2 | H4 | 120.0° | 119.9° |
| C32 | C41 | H3 | H4 | 120.0° | 120.1° |
| C41 | C32 | C40 | H5 | 59.2° | 180.0° |
| C41 | C32 | C40 | H6 | 60.8° | 60.0° |
| C41 | C32 | C40 | H7 | 179.3° | 60.0° |
| C41 | C32 | C39 | H8 | 62.2° | 60.0° |
| C41 | C32 | C39 | H9 | 177.8° | 60.0° |
| C41 | C32 | C39 | H10 | 57.8° | 180.0° |
| C48 | C46 | C43 | H44 | 180.0° | 179.9° |
| C48 | C46 | C43 | H43 | 179.5° | 180.0° |
| C46 | C48 | C47 | H46 | 179.9° | 180.0° |
| C43 | C46 | C48 | H45 | 179.8° | 180.0° |
| H2 | C41 | H3 | H4 | 119.9° | 120.0° |
| H5 | C40 | H6 | H7 | 120.0° | 120.0° |
| H8 | C39 | H9 | H10 | 120.0° | 120.1° |
| H13 | C44 | H14 | H15 | 120.0° | 120.0° |
| H17 | C45 | H18 | H19 | 120.0° | 120.0° |
| H23 | N24 | C31 | H24 | 105.4° | 120.0° |
| H23 | N24 | C31 | H25 | 131.4° | 120.0° |
| H31 | C19 | C26 | H32 | 36.1° | 57.7° |
| H31 | C19 | C26 | H33 | 154.6° | 177.8° |
| H31 | C19 | C25 | H39 | 155.8° | 177.8° |
| H31 | C19 | C25 | H40 | 37.2° | 57.6° |
| H32 | C26 | C33 | H34 | 52.6° | 59.1° |
| H32 | C26 | C33 | H35 | 67.5° | 60.8° |
| H33 | C26 | C33 | H34 | 171.1° | 179.2° |
| H33 | C26 | C33 | H35 | 51.0° | 59.3° |
| H37 | C34 | C25 | H39 | 173.7° | 179.2° |
| H37 | C34 | C25 | H40 | 55.1° | 59.1° |
| H38 | C34 | C25 | H39 | 53.5° | 59.3° |
| H38 | C34 | C25 | H40 | 65.2° | 60.8° |
| H43 | C43 | C46 | H44 | 0.5° | 0.1° |
| H44 | C46 | C48 | H45 | 0.2° | 0.1° |
| H45 | C48 | C47 | H46 | 0.2° | 0.1° |
| H46 | C47 | C42 | H47 | 0.5° | 0.4° |
