H9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | N4 | sing | 1.47Å | 1.47Å | |
| C23 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C24 | sing | 1.43Å | 1.42Å | |
| N4 | C25 | sing | 1.47Å | 1.47Å | |
| N4 | C21 | sing | 1.47Å | 1.47Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| O2 | C18 | doub | 1.22Å | 1.24Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C20 | C19 | doub | 1.33Å | 1.32Å | |
| C18 | C19 | sing | 1.47Å | 1.48Å | |
| C18 | N3 | sing | 1.35Å | 1.34Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C26 | C16 | sing | 1.53Å | 1.56Å | |
| C26 | C31 | sing | 1.53Å | 1.53Å | |
| C16 | N2 | sing | 1.46Å | 1.46Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.35Å | |
| O1 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | N | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | doub | 1.28Å | 1.29Å | Aromatic |
| C5 | S | sing | 1.71Å | 1.75Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | N4 | 110.4° | 109.3° |
| C22 | C23 | O3 | 111.3° | 109.2° |
| C22 | C23 | H31 | 109.0° | 109.5° |
| C22 | C23 | H30 | 109.0° | 109.5° |
| C23 | C22 | H28 | 109.2° | 109.5° |
| C23 | C22 | H29 | 109.2° | 109.5° |
| C22 | N4 | C25 | 109.8° | 110.7° |
| C22 | N4 | C21 | 113.5° | 111.0° |
| N4 | C22 | H28 | 109.3° | 109.5° |
| N4 | C22 | H29 | 109.3° | 109.5° |
| C23 | O3 | C24 | 109.9° | 113.7° |
| O3 | C23 | H31 | 109.0° | 109.5° |
| O3 | C23 | H30 | 109.0° | 109.5° |
| O3 | C24 | C25 | 111.9° | 109.3° |
| O3 | C24 | H33 | 108.8° | 109.5° |
| O3 | C24 | H32 | 108.9° | 109.5° |
| C25 | N4 | C21 | 111.9° | 111.0° |
| N4 | C25 | C24 | 110.9° | 109.2° |
| N4 | C25 | H34 | 109.1° | 109.5° |
| N4 | C25 | H35 | 109.1° | 109.5° |
| N4 | C21 | C20 | 118.1° | 109.5° |
| N4 | C21 | H27 | 107.3° | 109.5° |
| N4 | C21 | H26 | 107.3° | 109.5° |
| C27 | C28 | C29 | 111.2° | 109.5° |
| C28 | C27 | C26 | 111.4° | 109.5° |
| C27 | C28 | H39 | 109.0° | 109.4° |
| C27 | C28 | H40 | 109.0° | 109.5° |
| C28 | C27 | H37 | 109.0° | 109.5° |
| C28 | C27 | H38 | 109.0° | 109.5° |
| C28 | C29 | C30 | 111.2° | 109.5° |
| C28 | C29 | H41 | 109.1° | 109.5° |
| C28 | C29 | H42 | 109.0° | 109.5° |
| C29 | C28 | H39 | 109.0° | 109.5° |
| C29 | C28 | H40 | 109.1° | 109.5° |
| C24 | C25 | H34 | 109.1° | 109.5° |
| C24 | C25 | H35 | 109.1° | 109.5° |
| C25 | C24 | H33 | 108.8° | 109.6° |
| C25 | C24 | H32 | 108.8° | 109.5° |
| O2 | C18 | C19 | 122.8° | 120.0° |
| O2 | C18 | N3 | 122.0° | 120.0° |
| C27 | C26 | C16 | 111.4° | 109.5° |
| C27 | C26 | C31 | 108.7° | 109.5° |
| C27 | C26 | H36 | 107.0° | 109.5° |
| C26 | C27 | H37 | 109.0° | 109.4° |
| C26 | C27 | H38 | 109.0° | 109.4° |
| C21 | C20 | C19 | 125.4° | 120.0° |
| C21 | C20 | H25 | 117.2° | 120.0° |
| C20 | C21 | H27 | 107.3° | 109.5° |
| C20 | C21 | H26 | 107.3° | 109.5° |
| C20 | C19 | C18 | 121.9° | 120.0° |
| C20 | C19 | H24 | 119.1° | 120.0° |
| C19 | C20 | H25 | 117.3° | 120.0° |
| C19 | C18 | N3 | 115.1° | 120.0° |
| C18 | C19 | H24 | 119.0° | 120.0° |
| C18 | N3 | C17 | 122.5° | 120.0° |
| C18 | N3 | H23 | 118.8° | 120.0° |
| C29 | C30 | C31 | 111.3° | 109.5° |
| C29 | C30 | H44 | 109.0° | 109.5° |
| C29 | C30 | H43 | 109.0° | 109.5° |
| C30 | C29 | H41 | 109.0° | 109.5° |
| C30 | C29 | H42 | 109.0° | 109.5° |
| N3 | C17 | C16 | 113.1° | 109.5° |
| C17 | N3 | H23 | 118.7° | 120.0° |
| N3 | C17 | H22 | 108.6° | 109.5° |
| N3 | C17 | H21 | 108.6° | 109.5° |
| C17 | C16 | C26 | 110.5° | 109.5° |
| C17 | C16 | N2 | 110.5° | 109.5° |
| C17 | C16 | H1 | 107.6° | 109.4° |
| C16 | C17 | H22 | 108.5° | 109.5° |
| C16 | C17 | H21 | 108.6° | 109.4° |
| C16 | C26 | C31 | 115.6° | 109.5° |
| C26 | C16 | N2 | 112.4° | 109.5° |
| C26 | C16 | H1 | 107.3° | 109.5° |
| C16 | C26 | H36 | 106.6° | 109.5° |
| C26 | C31 | C30 | 111.5° | 109.5° |
| C31 | C26 | H36 | 107.0° | 109.4° |
| C26 | C31 | H45 | 109.0° | 109.4° |
| C26 | C31 | H46 | 108.9° | 109.5° |
| C16 | N2 | C15 | 123.4° | 120.1° |
| N2 | C16 | H1 | 108.4° | 109.4° |
| C16 | N2 | H20 | 118.3° | 120.0° |
| C30 | C31 | H45 | 108.9° | 109.5° |
| C30 | C31 | H46 | 108.9° | 109.5° |
| C31 | C30 | H44 | 109.0° | 109.4° |
| C31 | C30 | H43 | 109.0° | 109.5° |
| N2 | C15 | O1 | 123.3° | 120.0° |
| N2 | C15 | C3 | 116.7° | 120.0° |
| C15 | N2 | H20 | 118.3° | 120.0° |
| O1 | C15 | C3 | 119.9° | 120.0° |
| C15 | C3 | N | 110.7° | 109.5° |
| C15 | C3 | C4 | 111.3° | 109.5° |
| C15 | C3 | H | 108.2° | 109.5° |
| N | C3 | C4 | 109.1° | 109.5° |
| C3 | N | C2 | 123.6° | 120.0° |
| N | C3 | H | 109.2° | 109.5° |
| C3 | N | H7 | 118.2° | 120.0° |
| C3 | C4 | C5 | 115.0° | 109.5° |
| C3 | C4 | H8 | 108.1° | 109.4° |
| C3 | C4 | H9 | 108.1° | 109.4° |
| C4 | C3 | H | 108.2° | 109.4° |
| N | C2 | O | 122.7° | 120.0° |
| N | C2 | C1 | 116.0° | 120.0° |
| C2 | N | H7 | 118.2° | 120.0° |
| C4 | C5 | N1 | 123.4° | 124.3° |
| C4 | C5 | S | 120.5° | 124.2° |
| C5 | C4 | H8 | 108.1° | 109.5° |
| C5 | C4 | H9 | 108.1° | 109.5° |
| C | C1 | C2 | 112.5° | 109.5° |
| C | C1 | H5 | 108.7° | 109.4° |
| C | C1 | H6 | 108.7° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.4° | 109.5° |
| O | C2 | C1 | 121.4° | 120.0° |
| C2 | C1 | H5 | 108.7° | 109.5° |
| C2 | C1 | H6 | 108.7° | 109.5° |
| N1 | C5 | S | 116.1° | 111.5° |
| C5 | N1 | C6 | 110.5° | 117.9° |
| C5 | S | C7 | 88.9° | 90.8° |
| N1 | C6 | C7 | 114.9° | 111.8° |
| N1 | C6 | C11 | 126.1° | 129.7° |
| S | C7 | C6 | 109.5° | 108.0° |
| S | C7 | C8 | 128.9° | 131.7° |
| C7 | C6 | C11 | 119.0° | 118.5° |
| C6 | C7 | C8 | 121.5° | 120.3° |
| C6 | C11 | C10 | 119.4° | 120.5° |
| C6 | C11 | H12 | 120.3° | 119.8° |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C7 | C8 | H10 | 120.2° | 120.0° |
| C11 | C10 | C9 | 121.5° | 120.7° |
| C10 | C11 | H12 | 120.3° | 119.8° |
| C11 | C10 | H11 | 119.2° | 119.6° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C8 | C9 | C12 | 121.1° | 120.0° |
| C9 | C8 | H10 | 120.3° | 120.0° |
| C10 | C9 | C12 | 119.9° | 119.9° |
| C9 | C10 | H11 | 119.3° | 119.6° |
| C9 | C12 | C14 | 114.0° | 109.5° |
| C9 | C12 | C13 | 113.1° | 109.5° |
| C9 | C12 | H13 | 106.4° | 109.4° |
| C14 | C12 | C13 | 109.9° | 109.5° |
| C14 | C12 | H13 | 106.4° | 109.4° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C12 | C14 | H19 | 109.5° | 109.5° |
| C12 | C14 | H18 | 109.4° | 109.5° |
| C13 | C12 | H13 | 106.4° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.4° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H19 | C14 | H18 | 109.5° | 109.4° |
| H16 | C13 | H15 | 109.5° | 109.4° |
| H16 | C13 | H14 | 109.4° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H27 | C21 | H26 | 109.4° | 109.5° |
| H34 | C25 | H35 | 109.5° | 109.6° |
| H33 | C24 | H32 | 109.5° | 109.4° |
| H31 | C23 | H30 | 109.5° | 109.5° |
| H28 | C22 | H29 | 109.5° | 109.5° |
| H22 | C17 | H21 | 109.4° | 109.5° |
| H45 | C31 | H46 | 109.5° | 109.4° |
| H44 | C30 | H43 | 109.4° | 109.5° |
| H41 | C29 | H42 | 109.5° | 109.5° |
| H39 | C28 | H40 | 109.5° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | N4 | H28 | 120.1° | 120.0° |
| C23 | C22 | N4 | H29 | 120.1° | 119.9° |
| C22 | C23 | O3 | H31 | 120.3° | 120.0° |
| C22 | C23 | O3 | H30 | 120.3° | 119.9° |
| C22 | C23 | O3 | C24 | 59.9° | 58.7° |
| C23 | C22 | N4 | C25 | 54.9° | 58.7° |
| C23 | C22 | N4 | C21 | 71.1° | 177.6° |
| C22 | C23 | H31 | H30 | 119.2° | 120.1° |
| C23 | C22 | H28 | H29 | 119.6° | 120.1° |
| N4 | C22 | C23 | O3 | 59.0° | 56.9° |
| C22 | N4 | C25 | C21 | 126.9° | 123.7° |
| C22 | N4 | C25 | C24 | 53.2° | 58.6° |
| C22 | N4 | C21 | C20 | 34.6° | 66.4° |
| C22 | N4 | C21 | H27 | 86.7° | 173.6° |
| C22 | N4 | C21 | H26 | 155.8° | 53.6° |
| C22 | N4 | C25 | H34 | 67.0° | 178.6° |
| C22 | N4 | C25 | H35 | 173.5° | 61.3° |
| N4 | C22 | C23 | H31 | 61.3° | 63.0° |
| N4 | C22 | C23 | H30 | 179.3° | 176.8° |
| N4 | C22 | H28 | H29 | 119.6° | 120.1° |
| C23 | O3 | C24 | C25 | 58.2° | 58.8° |
| C23 | O3 | C24 | H33 | 62.1° | 61.3° |
| C23 | O3 | C24 | H32 | 178.5° | 178.7° |
| O3 | C23 | H31 | H30 | 119.1° | 120.1° |
| O3 | C23 | C22 | H28 | 61.1° | 63.1° |
| O3 | C23 | C22 | H29 | 179.2° | 176.8° |
| O3 | C24 | C25 | N4 | 55.6° | 56.9° |
| O3 | C24 | C25 | H33 | 120.3° | 120.0° |
| O3 | C24 | C25 | H32 | 120.3° | 119.9° |
| O3 | C24 | C25 | H34 | 64.6° | 176.8° |
| O3 | C24 | C25 | H35 | 175.8° | 63.0° |
| O3 | C24 | H33 | H32 | 118.9° | 120.1° |
| C24 | O3 | C23 | H31 | 60.3° | 61.2° |
| C24 | O3 | C23 | H30 | 179.8° | 178.6° |
| N4 | C25 | C24 | H34 | 120.2° | 119.9° |
| N4 | C25 | C24 | H35 | 120.3° | 119.9° |
| C25 | N4 | C21 | C20 | 159.4° | 170.0° |
| C25 | N4 | C21 | H27 | 38.2° | 50.0° |
| C25 | N4 | C21 | H26 | 79.3° | 70.0° |
| N4 | C25 | H34 | H35 | 119.4° | 120.1° |
| N4 | C25 | C24 | H33 | 64.8° | 63.1° |
| N4 | C25 | C24 | H32 | 175.9° | 176.8° |
| C25 | N4 | C22 | H28 | 65.2° | 61.3° |
| C25 | N4 | C22 | H29 | 175.0° | 178.6° |
| C21 | N4 | C25 | C24 | 73.6° | 177.6° |
| N4 | C21 | C20 | H27 | 121.3° | 120.0° |
| N4 | C21 | C20 | H26 | 121.2° | 120.0° |
| N4 | C21 | C20 | C19 | 119.7° | 125.0° |
| N4 | C21 | C20 | H25 | 60.3° | 55.0° |
| N4 | C21 | H27 | H26 | 116.1° | 120.0° |
| C21 | N4 | C25 | H34 | 166.2° | 57.7° |
| C21 | N4 | C25 | H35 | 46.6° | 62.4° |
| C21 | N4 | C22 | H28 | 168.8° | 62.4° |
| C21 | N4 | C22 | H29 | 49.1° | 57.7° |
| C27 | C28 | C29 | H39 | 120.2° | 120.0° |
| C27 | C28 | C29 | H40 | 120.3° | 120.0° |
| C28 | C27 | C26 | H37 | 120.3° | 120.0° |
| C28 | C27 | C26 | H38 | 120.3° | 120.0° |
| C27 | C28 | C29 | C30 | 54.4° | 60.0° |
| C28 | C27 | C26 | C16 | 173.5° | 180.0° |
| C28 | C27 | C26 | C31 | 58.0° | 60.0° |
| C28 | C27 | C26 | H36 | 57.3° | 60.0° |
| C27 | C28 | C29 | H41 | 174.7° | 60.0° |
| C27 | C28 | C29 | H42 | 65.8° | 180.0° |
| C27 | C28 | H39 | H40 | 119.2° | 120.0° |
| C28 | C27 | H37 | H38 | 119.1° | 120.1° |
| C29 | C28 | C27 | C26 | 57.2° | 60.0° |
| C28 | C29 | C30 | H41 | 120.3° | 120.0° |
| C28 | C29 | C30 | H42 | 120.3° | 120.0° |
| C28 | C29 | C30 | C31 | 54.1° | 60.0° |
| C28 | C29 | C30 | H44 | 66.2° | 180.0° |
| C28 | C29 | C30 | H43 | 174.4° | 60.0° |
| C28 | C29 | H41 | H42 | 119.2° | 120.0° |
| C29 | C28 | H39 | H40 | 119.2° | 120.0° |
| C29 | C28 | C27 | H37 | 63.1° | 180.0° |
| C29 | C28 | C27 | H38 | 177.4° | 59.9° |
| C24 | C25 | H34 | H35 | 119.3° | 120.2° |
| C25 | C24 | H33 | H32 | 118.9° | 120.1° |
| O2 | C18 | C19 | C20 | 5.0° | 0.0° |
| O2 | C18 | C19 | N3 | 177.9° | 180.0° |
| O2 | C18 | N3 | C17 | 0.9° | 0.0° |
| O2 | C18 | N3 | H23 | 179.1° | 180.0° |
| O2 | C18 | C19 | H24 | 175.0° | 180.0° |
| C27 | C26 | C16 | C17 | 84.8° | 60.0° |
| C27 | C26 | C16 | C31 | 124.7° | 120.0° |
| C27 | C26 | C16 | H36 | 116.4° | 120.0° |
| C27 | C26 | C31 | H36 | 115.3° | 120.0° |
| C27 | C26 | C16 | N2 | 151.3° | 180.0° |
| C27 | C26 | C31 | C30 | 57.7° | 60.0° |
| C27 | C26 | C16 | H1 | 32.3° | 60.0° |
| C27 | C26 | C31 | H45 | 62.6° | 60.0° |
| C27 | C26 | C31 | H46 | 178.0° | 180.0° |
| C26 | C27 | C28 | H39 | 63.1° | 180.0° |
| C26 | C27 | C28 | H40 | 177.4° | 60.0° |
| C26 | C27 | H37 | H38 | 119.1° | 119.9° |
| C21 | C20 | C19 | H25 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.1° | 180.0° |
| C21 | C20 | C19 | H24 | 0.8° | 0.0° |
| C20 | C21 | H27 | H26 | 116.1° | 120.0° |
| C20 | C19 | C18 | H24 | 180.0° | 180.0° |
| C20 | C19 | C18 | N3 | 177.1° | 180.0° |
| C19 | C20 | C21 | H27 | 119.0° | 115.0° |
| C19 | C20 | C21 | H26 | 1.5° | 5.0° |
| C19 | C18 | N3 | C17 | 177.1° | 180.0° |
| C19 | C18 | N3 | H23 | 2.9° | 0.0° |
| C18 | C19 | C20 | H25 | 0.8° | 0.0° |
| C18 | N3 | C17 | H23 | 180.0° | 180.0° |
| C18 | N3 | C17 | C16 | 72.7° | 180.0° |
| N3 | C18 | C19 | H24 | 2.9° | 0.0° |
| C18 | N3 | C17 | H22 | 166.8° | 60.0° |
| C18 | N3 | C17 | H21 | 47.9° | 60.0° |
| C29 | C30 | C31 | C26 | 56.6° | 60.0° |
| C29 | C30 | C31 | H44 | 120.3° | 120.0° |
| C29 | C30 | C31 | H43 | 120.3° | 120.0° |
| C29 | C30 | C31 | H45 | 63.8° | 60.0° |
| C29 | C30 | C31 | H46 | 176.9° | 180.0° |
| C29 | C30 | H44 | H43 | 119.2° | 120.0° |
| C30 | C29 | H41 | H42 | 119.2° | 120.0° |
| C30 | C29 | C28 | H39 | 65.8° | 180.0° |
| C30 | C29 | C28 | H40 | 174.7° | 60.0° |
| N3 | C17 | C16 | H22 | 120.6° | 120.0° |
| N3 | C17 | C16 | H21 | 120.6° | 120.0° |
| N3 | C17 | C16 | C26 | 176.7° | 175.0° |
| N3 | C17 | C16 | N2 | 58.3° | 55.0° |
| N3 | C17 | C16 | H1 | 59.9° | 65.0° |
| N3 | C17 | H22 | H21 | 118.4° | 120.0° |
| C17 | C16 | C26 | N2 | 123.9° | 120.1° |
| C17 | C16 | C26 | H1 | 117.1° | 120.0° |
| C17 | C16 | C26 | C31 | 150.5° | 180.0° |
| C17 | C16 | N2 | H1 | 117.7° | 120.0° |
| C17 | C16 | N2 | C15 | 142.6° | 155.0° |
| C16 | C17 | N3 | H23 | 107.3° | 0.0° |
| C16 | C17 | H22 | H21 | 118.3° | 120.0° |
| C17 | C16 | C26 | H36 | 31.6° | 60.0° |
| C17 | C16 | N2 | H20 | 37.4° | 25.0° |
| C16 | C26 | C31 | H36 | 118.6° | 120.0° |
| C26 | C16 | N2 | H1 | 118.4° | 120.0° |
| C16 | C26 | C31 | C30 | 176.2° | 180.0° |
| C26 | C16 | N2 | C15 | 93.5° | 85.0° |
| C26 | C16 | C17 | H22 | 62.8° | 65.0° |
| C26 | C16 | C17 | H21 | 56.1° | 55.0° |
| C16 | C26 | C31 | H45 | 63.5° | 60.0° |
| C16 | C26 | C31 | H46 | 55.9° | 60.0° |
| C16 | C26 | C27 | H37 | 66.2° | 60.0° |
| C16 | C26 | C27 | H38 | 53.2° | 60.0° |
| C26 | C16 | N2 | H20 | 86.5° | 95.0° |
| C31 | C26 | C16 | N2 | 26.6° | 59.9° |
| C26 | C31 | C30 | H45 | 120.3° | 120.0° |
| C26 | C31 | C30 | H46 | 120.3° | 120.1° |
| C31 | C26 | C16 | H1 | 92.5° | 60.0° |
| C26 | C31 | H45 | H46 | 119.1° | 120.0° |
| C26 | C31 | C30 | H44 | 63.7° | 180.0° |
| C26 | C31 | C30 | H43 | 176.8° | 60.0° |
| C31 | C26 | C27 | H37 | 62.3° | 180.0° |
| C31 | C26 | C27 | H38 | 178.3° | 60.0° |
| C16 | N2 | C15 | H20 | 180.0° | 180.0° |
| C16 | N2 | C15 | O1 | 8.3° | 0.0° |
| C16 | N2 | C15 | C3 | 170.4° | 180.0° |
| N2 | C16 | C17 | H22 | 62.2° | 175.0° |
| N2 | C16 | C17 | H21 | 178.9° | 65.0° |
| N2 | C16 | C26 | H36 | 92.2° | 60.0° |
| C30 | C31 | C26 | H36 | 57.6° | 60.0° |
| C30 | C31 | H45 | H46 | 119.0° | 120.0° |
| C31 | C30 | H44 | H43 | 119.2° | 120.0° |
| C31 | C30 | C29 | H41 | 174.4° | 60.0° |
| C31 | C30 | C29 | H42 | 66.2° | 180.0° |
| N2 | C15 | O1 | C3 | 178.7° | 179.9° |
| N2 | C15 | C3 | N | 102.8° | 160.0° |
| N2 | C15 | C3 | C4 | 135.6° | 80.0° |
| C15 | N2 | C16 | H1 | 24.9° | 35.0° |
| N2 | C15 | C3 | H | 16.9° | 39.9° |
| O1 | C15 | C3 | N | 75.9° | 20.0° |
| O1 | C15 | C3 | C4 | 45.6° | 100.0° |
| O1 | C15 | N2 | H20 | 171.7° | 180.0° |
| O1 | C15 | C3 | H | 164.4° | 140.0° |
| C15 | C3 | N | C4 | 122.8° | 120.0° |
| C15 | C3 | N | H | 119.0° | 120.1° |
| C15 | C3 | C4 | H | 118.8° | 120.0° |
| C15 | C3 | N | C2 | 103.4° | 60.0° |
| C15 | C3 | C4 | C5 | 178.1° | 175.0° |
| C15 | C3 | C4 | H8 | 61.1° | 55.0° |
| C15 | C3 | C4 | H9 | 57.3° | 65.0° |
| C3 | C15 | N2 | H20 | 9.6° | 0.1° |
| C15 | C3 | N | H7 | 76.6° | 120.1° |
| N | C3 | C4 | H | 118.8° | 120.0° |
| C3 | N | C2 | H7 | 180.0° | 179.9° |
| N | C3 | C4 | C5 | 59.5° | 65.0° |
| C3 | N | C2 | O | 3.7° | 0.0° |
| C3 | N | C2 | C1 | 176.8° | 180.0° |
| N | C3 | C4 | H8 | 61.3° | 175.0° |
| N | C3 | C4 | H9 | 179.7° | 55.0° |
| C4 | C3 | N | C2 | 133.8° | 60.0° |
| C3 | C4 | C5 | H8 | 120.8° | 120.0° |
| C3 | C4 | C5 | H9 | 120.8° | 120.0° |
| C3 | C4 | C5 | N1 | 77.5° | 90.1° |
| C3 | C4 | C5 | S | 101.6° | 90.0° |
| C3 | C4 | H8 | H9 | 117.5° | 119.9° |
| C4 | C3 | N | H7 | 46.2° | 119.9° |
| N | C2 | C1 | C | 105.6° | 180.0° |
| N | C2 | O | C1 | 179.4° | 180.0° |
| C2 | N | C3 | H | 15.7° | 179.9° |
| N | C2 | C1 | H5 | 134.0° | 60.1° |
| N | C2 | C1 | H6 | 14.9° | 60.0° |
| C4 | C5 | N1 | S | 179.2° | 179.9° |
| C4 | C5 | N1 | C6 | 179.3° | 180.0° |
| C4 | C5 | S | C7 | 178.2° | 180.0° |
| C5 | C4 | H8 | H9 | 117.5° | 120.1° |
| C5 | C4 | C3 | H | 59.3° | 55.0° |
| C | C1 | C2 | O | 73.9° | 0.0° |
| C | C1 | C2 | H5 | 120.5° | 120.0° |
| C | C1 | C2 | H6 | 120.5° | 120.0° |
| C | C1 | H5 | H6 | 118.6° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| O | C2 | N | H7 | 176.3° | 180.0° |
| O | C2 | C1 | H5 | 46.6° | 120.0° |
| O | C2 | C1 | H6 | 165.6° | 120.0° |
| C1 | C2 | N | H7 | 3.2° | 0.1° |
| C2 | C1 | H5 | H6 | 118.6° | 120.1° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C2 | C1 | C | H4 | 60.0° | 180.0° |
| N1 | C5 | S | C7 | 0.9° | 0.1° |
| C5 | N1 | C6 | C7 | 1.6° | 0.0° |
| C5 | N1 | C6 | C11 | 176.3° | 180.0° |
| N1 | C5 | C4 | H8 | 161.7° | 150.0° |
| N1 | C5 | C4 | H9 | 43.3° | 29.9° |
| S | C5 | N1 | C6 | 0.2° | 0.1° |
| C5 | S | C7 | C6 | 1.7° | 0.0° |
| C5 | S | C7 | C8 | 179.5° | 180.0° |
| S | C5 | C4 | H8 | 19.2° | 29.9° |
| S | C5 | C4 | H9 | 137.6° | 150.0° |
| N1 | C6 | C7 | S | 2.2° | 0.0° |
| N1 | C6 | C7 | C11 | 178.0° | 180.0° |
| N1 | C6 | C7 | C8 | 178.9° | 180.0° |
| N1 | C6 | C11 | C10 | 178.8° | 179.9° |
| N1 | C6 | C11 | H12 | 1.2° | 0.2° |
| S | C7 | C6 | C8 | 178.9° | 180.0° |
| S | C7 | C6 | C11 | 175.8° | 180.0° |
| S | C7 | C8 | C9 | 176.0° | 179.8° |
| S | C7 | C8 | H10 | 4.0° | 0.3° |
| C7 | C6 | C11 | C10 | 1.0° | 0.1° |
| C6 | C7 | C8 | C9 | 2.6° | 0.2° |
| C7 | C6 | C11 | H12 | 179.0° | 179.8° |
| C6 | C7 | C8 | H10 | 177.4° | 179.8° |
| C11 | C6 | C7 | C8 | 3.1° | 0.0° |
| C6 | C11 | C10 | H12 | 180.0° | 179.7° |
| C6 | C11 | C10 | C9 | 1.4° | 0.4° |
| C6 | C11 | C10 | H11 | 178.6° | 179.7° |
| C7 | C8 | C9 | H10 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C7 | C8 | C9 | C12 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.9° | 0.6° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 178.0° | 180.0° |
| C8 | C9 | C10 | C12 | 179.9° | 179.4° |
| C8 | C9 | C12 | C14 | 28.5° | 120.5° |
| C8 | C9 | C12 | C13 | 98.1° | 119.5° |
| C8 | C9 | C12 | H13 | 145.4° | 0.6° |
| C8 | C9 | C10 | H11 | 178.1° | 179.5° |
| C10 | C9 | C12 | C14 | 151.7° | 60.1° |
| C10 | C9 | C12 | C13 | 81.8° | 60.0° |
| C10 | C9 | C12 | H13 | 34.8° | 180.0° |
| C9 | C10 | C11 | H12 | 178.6° | 179.9° |
| C10 | C9 | C8 | H10 | 179.9° | 179.9° |
| C9 | C12 | C14 | C13 | 128.2° | 120.1° |
| C9 | C12 | C14 | H13 | 117.0° | 119.9° |
| C9 | C12 | C13 | H13 | 116.5° | 120.0° |
| C9 | C12 | C14 | H17 | 180.0° | 179.9° |
| C9 | C12 | C14 | H19 | 60.0° | 59.9° |
| C9 | C12 | C14 | H18 | 60.0° | 60.0° |
| C9 | C12 | C13 | H16 | 180.0° | 60.0° |
| C9 | C12 | C13 | H15 | 60.0° | 59.9° |
| C9 | C12 | C13 | H14 | 60.0° | 180.0° |
| C12 | C9 | C10 | H11 | 2.0° | 0.0° |
| C12 | C9 | C8 | H10 | 0.0° | 0.5° |
| C14 | C12 | C13 | H13 | 114.8° | 120.0° |
| C12 | C14 | H17 | H19 | 120.0° | 120.1° |
| C12 | C14 | H17 | H18 | 120.0° | 120.1° |
| C12 | C14 | H19 | H18 | 120.0° | 120.0° |
| C14 | C12 | C13 | H16 | 51.3° | 60.0° |
| C14 | C12 | C13 | H15 | 171.3° | 180.0° |
| C14 | C12 | C13 | H14 | 68.7° | 60.0° |
| C13 | C12 | C14 | H17 | 51.8° | 60.0° |
| C13 | C12 | C14 | H19 | 68.2° | 180.0° |
| C13 | C12 | C14 | H18 | 171.8° | 60.0° |
| C12 | C13 | H16 | H15 | 120.0° | 120.0° |
| C12 | C13 | H16 | H14 | 120.0° | 120.1° |
| C12 | C13 | H15 | H14 | 120.0° | 120.1° |
| H13 | C12 | C14 | H17 | 63.1° | 60.0° |
| H13 | C12 | C14 | H19 | 177.0° | 60.0° |
| H13 | C12 | C14 | H18 | 57.0° | 180.0° |
| H13 | C12 | C13 | H16 | 63.5° | 180.0° |
| H13 | C12 | C13 | H15 | 56.5° | 60.1° |
| H13 | C12 | C13 | H14 | 176.5° | 60.0° |
| H1 | C16 | C17 | H22 | 179.6° | 55.0° |
| H1 | C16 | C17 | H21 | 60.7° | 175.0° |
| H1 | C16 | C26 | H36 | 148.7° | 180.0° |
| H1 | C16 | N2 | H20 | 155.1° | 145.0° |
| H17 | C14 | H19 | H18 | 120.0° | 119.9° |
| H16 | C13 | H15 | H14 | 120.0° | 119.9° |
| H12 | C11 | C10 | H11 | 1.4° | 0.0° |
| H8 | C4 | C3 | H | 179.9° | 65.0° |
| H9 | C4 | C3 | H | 61.5° | 175.0° |
| H23 | N3 | C17 | H22 | 13.2° | 120.0° |
| H23 | N3 | C17 | H21 | 132.1° | 120.0° |
| H24 | C19 | C20 | H25 | 179.2° | 180.0° |
| H25 | C20 | C21 | H27 | 61.0° | 65.0° |
| H25 | C20 | C21 | H26 | 178.5° | 175.0° |
| H34 | C25 | C24 | H33 | 175.0° | 56.8° |
| H34 | C25 | C24 | H32 | 55.7° | 63.3° |
| H35 | C25 | C24 | H33 | 55.5° | 177.0° |
| H35 | C25 | C24 | H32 | 63.8° | 56.9° |
| H31 | C23 | C22 | H28 | 178.6° | 177.0° |
| H31 | C23 | C22 | H29 | 58.9° | 56.8° |
| H30 | C23 | C22 | H28 | 59.2° | 56.8° |
| H30 | C23 | C22 | H29 | 60.6° | 63.3° |
| H36 | C26 | C31 | H45 | 177.9° | 180.0° |
| H36 | C26 | C31 | H46 | 62.7° | 60.0° |
| H36 | C26 | C27 | H37 | 177.6° | 60.1° |
| H36 | C26 | C27 | H38 | 63.0° | 180.0° |
| H45 | C31 | C30 | H44 | 175.9° | 60.0° |
| H45 | C31 | C30 | H43 | 56.5° | 180.0° |
| H46 | C31 | C30 | H44 | 56.6° | 60.0° |
| H46 | C31 | C30 | H43 | 62.9° | 60.0° |
| H44 | C30 | C29 | H41 | 54.1° | 60.0° |
| H44 | C30 | C29 | H42 | 173.6° | 60.0° |
| H43 | C30 | C29 | H41 | 65.3° | 180.0° |
| H43 | C30 | C29 | H42 | 54.1° | 60.0° |
| H41 | C29 | C28 | H39 | 54.4° | 60.0° |
| H41 | C29 | C28 | H40 | 65.1° | 180.0° |
| H42 | C29 | C28 | H39 | 173.9° | 60.0° |
| H42 | C29 | C28 | H40 | 54.4° | 60.0° |
| H39 | C28 | C27 | H37 | 176.6° | 60.0° |
| H39 | C28 | C27 | H38 | 57.2° | 60.0° |
| H40 | C28 | C27 | H37 | 57.2° | 59.9° |
| H40 | C28 | C27 | H38 | 62.3° | 180.0° |
| H | C3 | N | H7 | 164.4° | 0.0° |
| H5 | C1 | C | H2 | 59.6° | 180.0° |
| H5 | C1 | C | H3 | 60.5° | 60.0° |
| H5 | C1 | C | H4 | 179.5° | 60.0° |
| H6 | C1 | C | H2 | 59.5° | 60.0° |
| H6 | C1 | C | H3 | 179.6° | 180.0° |
| H6 | C1 | C | H4 | 60.4° | 60.0° |
| H2 | C | H3 | H4 | 120.0° | 120.1° |
