SAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C8 | sing | 1.53Å | 1.54Å | |
| C4 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | O39 | sing | 1.43Å | 1.42Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C24 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | N21 | sing | 1.39Å | 1.42Å | |
| C15 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | S36 | sing | 1.76Å | 1.63Å | |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| N21 | C23 | sing | 1.47Å | 1.46Å | |
| C24 | N25 | sing | 1.35Å | 1.35Å | |
| C24 | O38 | doub | 1.21Å | 1.22Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C33 | N34 | sing | 1.46Å | 1.45Å | |
| N34 | S36 | sing | 1.66Å | 1.61Å | |
| O35 | S36 | doub | 1.42Å | 1.44Å | |
| S36 | O37 | doub | 1.42Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| N34 | HN34 | sing | 0.97Å | 1.00Å | |
| O39 | HO39 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 109.5° | 109.4° |
| C1 | C2 | C3 | 109.5° | 109.5° |
| C1 | C2 | C4 | 107.4° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C1 | C2 | H2 | 110.8° | 109.4° |
| C1 | C5 | C6 | 111.5° | 109.5° |
| C1 | C5 | C7 | 109.2° | 109.5° |
| C1 | C5 | O39 | 110.6° | 109.4° |
| C5 | C1 | H1 | 109.5° | 109.5° |
| C5 | C1 | H1A | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.3° | 109.5° |
| C2 | C3 | C8 | 111.5° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.4° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| C2 | C4 | C9 | 109.5° | 109.5° |
| C4 | C2 | H2 | 111.0° | 109.5° |
| C2 | C4 | H4 | 109.5° | 109.4° |
| C2 | C4 | H4A | 109.5° | 109.5° |
| C3 | C8 | C6 | 107.3° | 109.5° |
| C3 | C8 | C10 | 109.4° | 109.5° |
| C8 | C3 | H3 | 108.8° | 109.5° |
| C8 | C3 | H3A | 108.8° | 109.5° |
| C3 | C8 | H8 | 111.1° | 109.5° |
| C4 | C9 | C7 | 110.0° | 109.5° |
| C4 | C9 | C10 | 110.0° | 109.4° |
| C4 | C9 | C24 | 110.4° | 109.5° |
| C9 | C4 | H4 | 109.4° | 109.5° |
| C9 | C4 | H4A | 109.5° | 109.5° |
| C6 | C5 | C7 | 109.7° | 109.5° |
| C6 | C5 | O39 | 109.2° | 109.5° |
| C5 | C6 | C8 | 109.3° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H6A | 109.6° | 109.5° |
| C7 | C5 | O39 | 106.5° | 109.5° |
| C5 | C7 | C9 | 108.3° | 109.4° |
| C5 | C7 | H7 | 109.8° | 109.4° |
| C5 | C7 | H7A | 109.9° | 109.5° |
| C5 | O39 | HO39 | 109.5° | 114.0° |
| C6 | C8 | C10 | 109.9° | 109.5° |
| C8 | C6 | H6 | 109.5° | 109.4° |
| C8 | C6 | H6A | 109.6° | 109.4° |
| C6 | C8 | H8 | 110.5° | 109.5° |
| C7 | C9 | C10 | 109.7° | 109.5° |
| C7 | C9 | C24 | 106.0° | 109.4° |
| C9 | C7 | H7 | 109.9° | 109.5° |
| C9 | C7 | H7A | 109.9° | 109.5° |
| C8 | C10 | C9 | 109.2° | 109.5° |
| C10 | C8 | H8 | 108.5° | 109.4° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.6° | 109.5° |
| C10 | C9 | C24 | 110.7° | 109.5° |
| C9 | C10 | H10 | 109.6° | 109.4° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| C9 | C24 | N25 | 118.9° | 120.0° |
| C9 | C24 | O38 | 120.7° | 120.0° |
| C12 | C11 | C14 | 120.4° | 120.8° |
| C11 | C12 | C13 | 119.6° | 121.1° |
| C12 | C11 | H11 | 119.8° | 119.6° |
| C11 | C12 | H12 | 120.2° | 119.5° |
| C11 | C14 | C15 | 119.9° | 119.4° |
| C11 | C14 | N21 | 116.5° | 120.3° |
| C14 | C11 | H11 | 119.8° | 119.7° |
| C12 | C13 | C16 | 121.6° | 119.9° |
| C13 | C12 | H12 | 120.2° | 119.4° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C13 | C16 | C15 | 118.6° | 119.5° |
| C13 | C16 | C17 | 120.7° | 121.2° |
| C16 | C13 | H13 | 119.2° | 120.0° |
| C15 | C14 | N21 | 123.6° | 120.3° |
| C14 | C15 | C16 | 119.9° | 119.3° |
| C14 | C15 | C20 | 120.9° | 121.2° |
| C14 | N21 | C22 | 121.0° | 111.0° |
| C14 | N21 | C23 | 120.1° | 111.0° |
| C16 | C15 | C20 | 119.2° | 119.5° |
| C15 | C16 | C17 | 120.7° | 119.3° |
| C15 | C20 | C19 | 120.4° | 119.6° |
| C15 | C20 | H20 | 119.8° | 120.2° |
| C16 | C17 | C18 | 118.7° | 119.6° |
| C16 | C17 | S36 | 122.6° | 120.2° |
| C18 | C17 | S36 | 118.6° | 120.2° |
| C17 | C18 | C19 | 121.0° | 121.0° |
| C17 | C18 | H18 | 119.5° | 119.5° |
| C17 | S36 | N34 | 111.5° | 107.2° |
| C17 | S36 | O35 | 107.3° | 106.4° |
| C17 | S36 | O37 | 107.5° | 106.4° |
| C18 | C19 | C20 | 120.0° | 120.9° |
| C19 | C18 | H18 | 119.5° | 119.5° |
| C18 | C19 | H19 | 120.0° | 119.5° |
| C20 | C19 | H19 | 120.0° | 119.5° |
| C19 | C20 | H20 | 119.8° | 120.2° |
| C22 | N21 | C23 | 118.8° | 111.0° |
| N21 | C22 | H22 | 109.5° | 109.5° |
| N21 | C22 | H22A | 109.5° | 109.4° |
| N21 | C22 | H22B | 109.5° | 109.4° |
| N21 | C23 | H23 | 109.5° | 109.5° |
| N21 | C23 | H23A | 109.4° | 109.5° |
| N21 | C23 | H23B | 109.5° | 109.4° |
| N25 | C24 | O38 | 120.4° | 120.0° |
| C24 | N25 | C26 | 123.6° | 120.0° |
| C24 | N25 | HN25 | 118.2° | 120.0° |
| N25 | C26 | C27 | 107.1° | 109.5° |
| C26 | N25 | HN25 | 118.2° | 120.0° |
| N25 | C26 | H26 | 110.3° | 109.5° |
| N25 | C26 | H26A | 110.3° | 109.4° |
| C26 | C27 | C28 | 109.6° | 109.5° |
| C27 | C26 | H26 | 110.2° | 109.5° |
| C27 | C26 | H26A | 110.3° | 109.5° |
| C26 | C27 | H27 | 109.4° | 109.5° |
| C26 | C27 | H27A | 109.4° | 109.5° |
| C27 | C28 | C29 | 110.1° | 109.5° |
| C28 | C27 | H27 | 109.4° | 109.5° |
| C28 | C27 | H27A | 109.5° | 109.4° |
| C27 | C28 | H28 | 109.3° | 109.5° |
| C27 | C28 | H28A | 109.2° | 109.5° |
| C28 | C29 | C30 | 110.9° | 109.5° |
| C29 | C28 | H28 | 109.3° | 109.4° |
| C29 | C28 | H28A | 109.3° | 109.5° |
| C28 | C29 | H29 | 109.0° | 109.5° |
| C28 | C29 | H29A | 109.0° | 109.5° |
| C29 | C30 | C31 | 110.0° | 109.5° |
| C30 | C29 | H29 | 109.0° | 109.4° |
| C30 | C29 | H29A | 109.0° | 109.5° |
| C29 | C30 | H30 | 109.3° | 109.5° |
| C29 | C30 | H30A | 109.3° | 109.5° |
| C30 | C31 | C32 | 110.5° | 109.5° |
| C31 | C30 | H30 | 109.3° | 109.4° |
| C31 | C30 | H30A | 109.3° | 109.5° |
| C30 | C31 | H31 | 109.1° | 109.5° |
| C30 | C31 | H31A | 109.2° | 109.5° |
| C31 | C32 | C33 | 111.5° | 109.5° |
| C32 | C31 | H31 | 109.1° | 109.4° |
| C32 | C31 | H31A | 109.1° | 109.5° |
| C31 | C32 | H32 | 108.8° | 109.4° |
| C31 | C32 | H32A | 108.8° | 109.5° |
| C32 | C33 | N34 | 111.4° | 109.5° |
| C33 | C32 | H32 | 108.8° | 109.5° |
| C33 | C32 | H32A | 108.8° | 109.5° |
| C32 | C33 | H33 | 108.8° | 109.4° |
| C32 | C33 | H33A | 108.9° | 109.5° |
| C33 | N34 | S36 | 121.9° | 120.0° |
| N34 | C33 | H33 | 108.9° | 109.5° |
| N34 | C33 | H33A | 108.8° | 109.5° |
| C33 | N34 | HN34 | 105.5° | 120.0° |
| N34 | S36 | O35 | 113.2° | 106.4° |
| N34 | S36 | O37 | 107.9° | 106.4° |
| S36 | N34 | HN34 | 105.5° | 120.0° |
| O35 | S36 | O37 | 109.2° | 123.2° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H3 | C3 | H3A | 110.1° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H7 | C7 | H7A | 109.1° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.4° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.4° |
| H26 | C26 | H26A | 108.7° | 109.4° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.7° | 109.5° |
| H29 | C29 | H29A | 109.9° | 109.5° |
| H30 | C30 | H30A | 109.7° | 109.5° |
| H31 | C31 | H31A | 109.8° | 109.5° |
| H32 | C32 | H32A | 110.2° | 109.5° |
| H33 | C33 | H33A | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 120.0° | 120.0° |
| C2 | C1 | C5 | H1A | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 117.4° | 120.0° |
| C1 | C2 | C3 | H2 | 121.2° | 120.0° |
| C1 | C2 | C4 | H2 | 121.2° | 120.0° |
| C1 | C2 | C3 | C8 | 59.7° | 60.0° |
| C1 | C2 | C4 | C9 | 60.6° | 60.0° |
| C2 | C1 | C5 | C6 | 58.0° | 60.0° |
| C2 | C1 | C5 | C7 | 63.3° | 60.0° |
| C2 | C1 | C5 | O39 | 179.8° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3A | 60.3° | 60.0° |
| C1 | C2 | C4 | H4 | 59.4° | 60.0° |
| C1 | C2 | C4 | H4A | 179.4° | 180.0° |
| C5 | C1 | C2 | C3 | 56.4° | 60.0° |
| C5 | C1 | C2 | C4 | 62.2° | 60.0° |
| C1 | C5 | C6 | C7 | 121.0° | 120.0° |
| C1 | C5 | C6 | O39 | 122.6° | 119.9° |
| C1 | C5 | C7 | O39 | 119.5° | 119.9° |
| C1 | C5 | C6 | C8 | 60.4° | 60.0° |
| C1 | C5 | C7 | C9 | 60.7° | 60.1° |
| C5 | C1 | H1 | H1A | 120.0° | 120.0° |
| C5 | C1 | C2 | H2 | 176.5° | 180.0° |
| C1 | C5 | C6 | H6 | 59.5° | 60.0° |
| C1 | C5 | C6 | H6A | 179.5° | 180.0° |
| C1 | C5 | C7 | H7 | 179.3° | 180.0° |
| C1 | C5 | C7 | H7A | 59.3° | 60.0° |
| C1 | C5 | O39 | HO39 | 180.0° | 60.0° |
| C3 | C2 | C4 | H2 | 120.1° | 120.1° |
| C2 | C3 | C8 | H3 | 120.0° | 120.0° |
| C2 | C3 | C8 | H3A | 120.0° | 120.0° |
| C3 | C2 | C4 | C9 | 58.1° | 60.0° |
| C2 | C3 | C8 | C6 | 61.0° | 60.0° |
| C2 | C3 | C8 | C10 | 58.3° | 60.0° |
| C3 | C2 | C1 | H1 | 63.7° | 60.0° |
| C3 | C2 | C1 | H1A | 176.4° | 180.0° |
| C2 | C3 | H3 | H3A | 119.1° | 120.0° |
| C3 | C2 | C4 | H4 | 178.1° | 180.0° |
| C3 | C2 | C4 | H4A | 61.9° | 60.0° |
| C2 | C3 | C8 | H8 | 178.1° | 180.0° |
| C4 | C2 | C3 | C8 | 57.7° | 60.0° |
| C2 | C4 | C9 | H4 | 120.0° | 120.0° |
| C2 | C4 | C9 | H4A | 120.0° | 120.1° |
| C2 | C4 | C9 | C7 | 60.4° | 60.0° |
| C2 | C4 | C9 | C10 | 60.6° | 60.0° |
| C2 | C4 | C9 | C24 | 177.0° | 180.0° |
| C4 | C2 | C1 | H1 | 177.7° | 180.0° |
| C4 | C2 | C1 | H1A | 57.8° | 60.0° |
| C4 | C2 | C3 | H3 | 62.3° | 60.0° |
| C4 | C2 | C3 | H3A | 177.7° | 180.0° |
| C2 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C8 | C6 | C5 | 60.0° | 60.0° |
| C3 | C8 | C6 | C10 | 118.9° | 120.0° |
| C3 | C8 | C6 | H8 | 121.4° | 120.0° |
| C3 | C8 | C10 | H8 | 121.4° | 120.0° |
| C3 | C8 | C10 | C9 | 58.9° | 60.0° |
| C8 | C3 | C2 | H2 | 179.1° | 179.9° |
| C8 | C3 | H3 | H3A | 119.2° | 120.0° |
| C3 | C8 | C6 | H6 | 60.0° | 60.0° |
| C3 | C8 | C6 | H6A | 179.9° | 180.0° |
| C3 | C8 | C10 | H10 | 61.1° | 60.0° |
| C3 | C8 | C10 | H10A | 178.9° | 180.0° |
| C4 | C9 | C7 | C5 | 59.6° | 60.0° |
| C4 | C9 | C7 | C10 | 121.2° | 120.0° |
| C4 | C9 | C7 | C24 | 119.3° | 120.0° |
| C4 | C9 | C10 | C8 | 61.0° | 60.0° |
| C4 | C9 | C10 | C24 | 122.2° | 120.0° |
| C4 | C9 | C24 | N25 | 172.7° | 60.0° |
| C4 | C9 | C24 | O38 | 9.5° | 120.0° |
| C9 | C4 | C2 | H2 | 178.2° | 179.9° |
| C9 | C4 | H4 | H4A | 120.0° | 120.0° |
| C4 | C9 | C7 | H7 | 179.6° | 180.0° |
| C4 | C9 | C7 | H7A | 60.4° | 60.0° |
| C4 | C9 | C10 | H10 | 59.0° | 60.0° |
| C4 | C9 | C10 | H10A | 179.0° | 179.9° |
| C6 | C5 | C7 | O39 | 118.1° | 120.0° |
| C5 | C6 | C8 | H6 | 120.0° | 120.1° |
| C5 | C6 | C8 | H6A | 120.0° | 120.0° |
| C6 | C5 | C7 | C9 | 61.7° | 60.0° |
| C5 | C6 | C8 | C10 | 58.8° | 60.0° |
| C6 | C5 | C1 | H1 | 62.0° | 60.0° |
| C6 | C5 | C1 | H1A | 178.1° | 179.9° |
| C5 | C6 | H6 | H6A | 120.1° | 120.0° |
| C6 | C5 | C7 | H7 | 58.3° | 60.0° |
| C6 | C5 | C7 | H7A | 178.2° | 180.0° |
| C5 | C6 | C8 | H8 | 178.6° | 179.9° |
| C6 | C5 | O39 | HO39 | 56.9° | 59.9° |
| C7 | C5 | C6 | C8 | 60.6° | 60.0° |
| C5 | C7 | C9 | H7 | 120.0° | 119.9° |
| C5 | C7 | C9 | H7A | 120.0° | 120.0° |
| C5 | C7 | C9 | C10 | 61.6° | 60.0° |
| C5 | C7 | C9 | C24 | 178.9° | 180.0° |
| C7 | C5 | C1 | H1 | 176.7° | 180.0° |
| C7 | C5 | C1 | H1A | 56.7° | 60.0° |
| C7 | C5 | C6 | H6 | 179.4° | 180.0° |
| C7 | C5 | C6 | H6A | 59.4° | 60.0° |
| C5 | C7 | H7 | H7A | 120.4° | 120.0° |
| C7 | C5 | O39 | HO39 | 61.5° | 180.0° |
| O39 | C5 | C6 | C8 | 177.0° | 180.0° |
| O39 | C5 | C7 | C9 | 179.8° | 180.0° |
| O39 | C5 | C1 | H1 | 59.8° | 60.0° |
| O39 | C5 | C1 | H1A | 60.2° | 60.0° |
| O39 | C5 | C6 | H6 | 63.0° | 60.0° |
| O39 | C5 | C6 | H6A | 57.0° | 60.1° |
| O39 | C5 | C7 | H7 | 59.8° | 60.0° |
| O39 | C5 | C7 | H7A | 60.1° | 60.0° |
| C6 | C8 | C10 | H8 | 121.0° | 120.0° |
| C6 | C8 | C10 | C9 | 58.6° | 60.0° |
| C6 | C8 | C3 | H3 | 179.0° | 180.0° |
| C6 | C8 | C3 | H3A | 59.0° | 60.0° |
| C8 | C6 | H6 | H6A | 120.1° | 119.9° |
| C6 | C8 | C10 | H10 | 178.6° | 180.0° |
| C6 | C8 | C10 | H10A | 61.3° | 60.0° |
| C7 | C9 | C10 | C8 | 60.2° | 60.0° |
| C7 | C9 | C10 | C24 | 116.6° | 120.0° |
| C7 | C9 | C24 | N25 | 68.1° | 180.0° |
| C7 | C9 | C24 | O38 | 109.6° | 0.0° |
| C7 | C9 | C4 | H4 | 59.6° | 59.9° |
| C7 | C9 | C4 | H4A | 179.6° | 179.9° |
| C9 | C7 | H7 | H7A | 120.5° | 120.1° |
| C7 | C9 | C10 | H10 | 179.8° | 180.0° |
| C7 | C9 | C10 | H10A | 59.8° | 60.0° |
| C8 | C10 | C9 | H10 | 120.0° | 120.0° |
| C8 | C10 | C9 | H10A | 120.0° | 120.0° |
| C8 | C10 | C9 | C24 | 176.8° | 180.0° |
| C10 | C8 | C3 | H3 | 61.8° | 60.0° |
| C10 | C8 | C3 | H3A | 178.3° | 180.0° |
| C10 | C8 | C6 | H6 | 178.8° | 180.0° |
| C10 | C8 | C6 | H6A | 61.2° | 60.0° |
| C8 | C10 | H10 | H10A | 120.1° | 120.1° |
| C10 | C9 | C24 | N25 | 50.7° | 60.0° |
| C10 | C9 | C24 | O38 | 131.5° | 120.0° |
| C10 | C9 | C4 | H4 | 179.4° | 180.0° |
| C10 | C9 | C4 | H4A | 59.4° | 60.0° |
| C10 | C9 | C7 | H7 | 58.4° | 60.0° |
| C10 | C9 | C7 | H7A | 178.4° | 180.0° |
| C9 | C10 | C8 | H8 | 179.7° | 180.0° |
| C9 | C10 | H10 | H10A | 120.1° | 119.9° |
| C9 | C24 | N25 | O38 | 177.8° | 180.0° |
| C9 | C24 | N25 | C26 | 178.8° | 180.0° |
| C24 | C9 | C4 | H4 | 57.0° | 60.0° |
| C24 | C9 | C4 | H4A | 63.0° | 60.0° |
| C24 | C9 | C7 | H7 | 61.1° | 60.0° |
| C24 | C9 | C7 | H7A | 58.9° | 60.0° |
| C24 | C9 | C10 | H10 | 63.3° | 60.0° |
| C24 | C9 | C10 | H10A | 56.8° | 60.0° |
| C9 | C24 | N25 | HN25 | 1.2° | 0.0° |
| C12 | C11 | C14 | H11 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 0.2° | 0.1° |
| C12 | C11 | C14 | C15 | 0.5° | 0.0° |
| C12 | C11 | C14 | N21 | 179.4° | 179.9° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C14 | C11 | C12 | C13 | 0.6° | 0.1° |
| C11 | C14 | C15 | N21 | 178.8° | 179.9° |
| C11 | C14 | C15 | C16 | 0.1° | 0.0° |
| C11 | C14 | C15 | C20 | 179.9° | 180.0° |
| C11 | C14 | N21 | C22 | 55.0° | 60.0° |
| C11 | C14 | N21 | C23 | 121.5° | 64.0° |
| C14 | C11 | C12 | H12 | 179.5° | 180.0° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C12 | C13 | C16 | C15 | 0.2° | 0.1° |
| C12 | C13 | C16 | C17 | 179.5° | 180.0° |
| C13 | C12 | C11 | H11 | 179.5° | 179.7° |
| C13 | C16 | C15 | C14 | 0.3° | 0.0° |
| C13 | C16 | C15 | C17 | 179.3° | 180.0° |
| C13 | C16 | C15 | C20 | 179.5° | 180.0° |
| C13 | C16 | C17 | C18 | 179.6° | 180.0° |
| C13 | C16 | C17 | S36 | 1.9° | 0.0° |
| C16 | C13 | C12 | H12 | 179.9° | 180.0° |
| C14 | C15 | C16 | C20 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | C20 | C19 | 179.8° | 180.0° |
| C15 | C14 | N21 | C22 | 126.2° | 120.0° |
| C15 | C14 | N21 | C23 | 57.3° | 116.1° |
| C15 | C14 | C11 | H11 | 179.5° | 179.7° |
| C14 | C15 | C20 | H20 | 0.2° | 0.0° |
| N21 | C14 | C15 | C16 | 178.9° | 179.9° |
| N21 | C14 | C15 | C20 | 1.4° | 0.1° |
| C14 | N21 | C22 | C23 | 176.5° | 124.0° |
| N21 | C14 | C11 | H11 | 0.6° | 0.2° |
| C14 | N21 | C22 | H22 | 180.0° | 60.0° |
| C14 | N21 | C22 | H22A | 60.0° | 180.0° |
| C14 | N21 | C22 | H22B | 60.0° | 60.0° |
| C14 | N21 | C23 | H23 | 180.0° | 59.9° |
| C14 | N21 | C23 | H23A | 60.0° | 180.0° |
| C14 | N21 | C23 | H23B | 60.0° | 60.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C15 | C16 | C17 | S36 | 178.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.0° |
| C15 | C16 | C13 | H13 | 179.7° | 180.0° |
| C16 | C15 | C20 | H20 | 179.6° | 180.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | H19 | 179.9° | 179.9° |
| C16 | C17 | C18 | S36 | 177.8° | 180.0° |
| C16 | C17 | C18 | C19 | 1.4° | 0.0° |
| C16 | C17 | S36 | N34 | 66.7° | 64.1° |
| C16 | C17 | S36 | O35 | 168.8° | 177.6° |
| C16 | C17 | S36 | O37 | 51.4° | 49.5° |
| C17 | C16 | C13 | H13 | 0.5° | 0.0° |
| C16 | C17 | C18 | H18 | 178.6° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C17 | S36 | N34 | 115.6° | 116.0° |
| C18 | C17 | S36 | O35 | 8.9° | 2.4° |
| C18 | C17 | S36 | O37 | 126.3° | 130.5° |
| C17 | C18 | C19 | H19 | 179.2° | 179.9° |
| S36 | C17 | C18 | C19 | 179.3° | 179.9° |
| C17 | S36 | N34 | C33 | 80.2° | 63.9° |
| C17 | S36 | N34 | O35 | 121.1° | 113.5° |
| C17 | S36 | N34 | O37 | 117.8° | 113.5° |
| C17 | S36 | O35 | O37 | 116.3° | 122.9° |
| S36 | C17 | C18 | H18 | 0.7° | 0.0° |
| C17 | S36 | N34 | HN34 | 159.8° | 116.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C20 | C19 | C18 | H18 | 179.2° | 180.0° |
| N21 | C22 | H22 | H22A | 120.0° | 120.0° |
| N21 | C22 | H22 | H22B | 120.0° | 120.0° |
| N21 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | N21 | C23 | H23 | 3.4° | 176.1° |
| C22 | N21 | C23 | H23A | 123.4° | 56.0° |
| C22 | N21 | C23 | H23B | 116.6° | 63.9° |
| C23 | N21 | C22 | H22 | 3.5° | 64.0° |
| C23 | N21 | C22 | H22A | 116.6° | 56.0° |
| C23 | N21 | C22 | H22B | 123.5° | 176.0° |
| N21 | C23 | H23 | H23A | 120.0° | 120.1° |
| N21 | C23 | H23 | H23B | 120.0° | 120.0° |
| N21 | C23 | H23A | H23B | 120.0° | 120.0° |
| C24 | N25 | C26 | HN25 | 180.0° | 180.0° |
| C24 | N25 | C26 | C27 | 88.8° | 180.0° |
| C24 | N25 | C26 | H26 | 151.2° | 59.9° |
| C24 | N25 | C26 | H26A | 31.2° | 60.0° |
| O38 | C24 | N25 | C26 | 1.0° | 0.1° |
| O38 | C24 | N25 | HN25 | 179.0° | 180.0° |
| N25 | C26 | C27 | H26 | 120.0° | 120.0° |
| N25 | C26 | C27 | H26A | 120.0° | 120.0° |
| N25 | C26 | C27 | C28 | 98.0° | 180.0° |
| N25 | C26 | H26 | H26A | 121.0° | 120.0° |
| N25 | C26 | C27 | H27 | 142.0° | 60.0° |
| N25 | C26 | C27 | H27A | 22.0° | 60.0° |
| C26 | C27 | C28 | H27 | 120.0° | 120.0° |
| C26 | C27 | C28 | H27A | 120.0° | 120.0° |
| C26 | C27 | C28 | C29 | 153.5° | 180.0° |
| C27 | C26 | N25 | HN25 | 91.2° | 0.1° |
| C27 | C26 | H26 | H26A | 120.9° | 120.0° |
| C26 | C27 | H27 | H27A | 119.9° | 120.0° |
| C26 | C27 | C28 | H28 | 33.5° | 60.0° |
| C26 | C27 | C28 | H28A | 86.5° | 60.0° |
| C27 | C28 | C29 | H28 | 120.0° | 120.0° |
| C27 | C28 | C29 | H28A | 120.0° | 120.0° |
| C27 | C28 | C29 | C30 | 170.1° | 180.0° |
| C28 | C27 | C26 | H26 | 22.0° | 60.0° |
| C28 | C27 | C26 | H26A | 142.0° | 60.0° |
| C28 | C27 | H27 | H27A | 120.0° | 120.0° |
| C27 | C28 | H28 | H28A | 119.7° | 120.0° |
| C27 | C28 | C29 | H29 | 69.9° | 60.0° |
| C27 | C28 | C29 | H29A | 50.1° | 60.0° |
| C28 | C29 | C30 | H29 | 120.0° | 120.0° |
| C28 | C29 | C30 | H29A | 120.0° | 120.0° |
| C28 | C29 | C30 | C31 | 147.9° | NaN° |
| C29 | C28 | C27 | H27 | 86.5° | 60.0° |
| C29 | C28 | C27 | H27A | 33.5° | 60.0° |
| C29 | C28 | H28 | H28A | 119.7° | 120.0° |
| C28 | C29 | H29 | H29A | 119.4° | 120.1° |
| C28 | C29 | C30 | H30 | 92.1° | 60.1° |
| C28 | C29 | C30 | H30A | 27.9° | 60.0° |
| C29 | C30 | C31 | H30 | 120.0° | 120.0° |
| C29 | C30 | C31 | H30A | 120.0° | 120.0° |
| C29 | C30 | C31 | C32 | 155.0° | NaN° |
| C30 | C29 | C28 | H28 | 50.1° | 60.0° |
| C30 | C29 | C28 | H28A | 69.9° | 60.0° |
| C30 | C29 | H29 | H29A | 119.4° | 120.0° |
| C29 | C30 | H30 | H30A | 119.8° | 120.1° |
| C29 | C30 | C31 | H31 | 85.0° | 60.1° |
| C29 | C30 | C31 | H31A | 35.0° | 60.0° |
| C30 | C31 | C32 | H31 | 120.0° | 120.0° |
| C30 | C31 | C32 | H31A | 120.0° | 120.0° |
| C30 | C31 | C32 | C33 | 172.3° | NaN° |
| C31 | C30 | C29 | H29 | 27.9° | 60.0° |
| C31 | C30 | C29 | H29A | 92.1° | 60.0° |
| C31 | C30 | H30 | H30A | 119.8° | 120.0° |
| C30 | C31 | H31 | H31A | 119.6° | 120.0° |
| C30 | C31 | C32 | H32 | 52.3° | 60.0° |
| C30 | C31 | C32 | H32A | 67.7° | 60.0° |
| C31 | C32 | C33 | H32 | 120.0° | 119.9° |
| C31 | C32 | C33 | H32A | 120.0° | 120.0° |
| C31 | C32 | C33 | N34 | 91.7° | 180.0° |
| C32 | C31 | C30 | H30 | 35.0° | 60.0° |
| C32 | C31 | C30 | H30A | 85.0° | 60.0° |
| C32 | C31 | H31 | H31A | 119.6° | 120.0° |
| C31 | C32 | H32 | H32A | 119.1° | 120.0° |
| C31 | C32 | C33 | H33 | 28.3° | 60.0° |
| C31 | C32 | C33 | H33A | 148.3° | 60.0° |
| C32 | C33 | N34 | H33 | 120.0° | 119.9° |
| C32 | C33 | N34 | H33A | 120.0° | 120.0° |
| C32 | C33 | N34 | S36 | 105.3° | 163.8° |
| C33 | C32 | C31 | H31 | 67.7° | 60.0° |
| C33 | C32 | C31 | H31A | 52.3° | 60.0° |
| C33 | C32 | H32 | H32A | 119.2° | 120.0° |
| C32 | C33 | H33 | H33A | 119.2° | 120.0° |
| C32 | C33 | N34 | HN34 | 14.7° | 16.2° |
| C33 | N34 | S36 | HN34 | 120.0° | 180.0° |
| C33 | N34 | S36 | O35 | 40.9° | 49.6° |
| C33 | N34 | S36 | O37 | 161.9° | 177.5° |
| N34 | C33 | C32 | H32 | 148.3° | 60.0° |
| N34 | C33 | C32 | H32A | 28.3° | 60.0° |
| N34 | C33 | H33 | H33A | 119.2° | 120.1° |
| N34 | S36 | O35 | O37 | 120.3° | 123.0° |
| S36 | N34 | C33 | H33 | 134.7° | 43.8° |
| S36 | N34 | C33 | H33A | 14.7° | 76.2° |
| O35 | S36 | N34 | HN34 | 79.1° | 130.4° |
| O37 | S36 | N34 | HN34 | 41.9° | 2.5° |
| H1 | C1 | C2 | H2 | 56.4° | 60.0° |
| H1A | C1 | C2 | H2 | 63.5° | 60.0° |
| H2 | C2 | C3 | H3 | 59.1° | 60.0° |
| H2 | C2 | C3 | H3A | 60.9° | 60.0° |
| H2 | C2 | C4 | H4 | 61.8° | 60.0° |
| H2 | C2 | C4 | H4A | 58.2° | 60.0° |
| H3 | C3 | C8 | H8 | 58.1° | 60.0° |
| H3A | C3 | C8 | H8 | 61.9° | 60.0° |
| H6 | C6 | C8 | H8 | 61.4° | 60.0° |
| H6A | C6 | C8 | H8 | 58.6° | 60.0° |
| H8 | C8 | C10 | H10 | 60.3° | 60.0° |
| H8 | C8 | C10 | H10A | 59.7° | 60.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.4° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H18 | C18 | C19 | H19 | 0.8° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| HN25 | N25 | C26 | H26 | 28.8° | 120.0° |
| HN25 | N25 | C26 | H26A | 148.8° | 120.0° |
| H26 | C26 | C27 | H27 | 98.0° | 180.0° |
| H26 | C26 | C27 | H27A | 142.0° | 60.0° |
| H26A | C26 | C27 | H27 | 22.0° | 60.0° |
| H26A | C26 | C27 | H27A | 98.0° | 180.0° |
| H27 | C27 | C28 | H28 | 153.5° | 180.0° |
| H27 | C27 | C28 | H28A | 33.5° | 60.0° |
| H27A | C27 | C28 | H28 | 86.5° | 60.0° |
| H27A | C27 | C28 | H28A | 153.5° | 180.0° |
| H28 | C28 | C29 | H29 | 170.1° | 180.0° |
| H28 | C28 | C29 | H29A | 69.9° | 60.0° |
| H28A | C28 | C29 | H29 | 50.1° | 60.0° |
| H28A | C28 | C29 | H29A | 170.1° | 180.0° |
| H29 | C29 | C30 | H30 | 147.9° | 180.0° |
| H29 | C29 | C30 | H30A | 92.1° | 60.0° |
| H29A | C29 | C30 | H30 | 27.9° | 60.0° |
| H29A | C29 | C30 | H30A | 147.9° | 180.0° |
| H30 | C30 | C31 | H31 | 155.0° | 180.0° |
| H30 | C30 | C31 | H31A | 85.0° | 60.0° |
| H30A | C30 | C31 | H31 | 35.0° | 60.0° |
| H30A | C30 | C31 | H31A | 155.0° | 180.0° |
| H31 | C31 | C32 | H32 | 172.3° | 180.0° |
| H31 | C31 | C32 | H32A | 52.3° | 60.0° |
| H31A | C31 | C32 | H32 | 67.8° | 60.0° |
| H31A | C31 | C32 | H32A | 172.3° | 180.0° |
| H32 | C32 | C33 | H33 | 91.7° | 180.0° |
| H32 | C32 | C33 | H33A | 28.3° | 60.0° |
| H32A | C32 | C33 | H33 | 148.3° | 60.0° |
| H32A | C32 | C33 | H33A | 91.7° | NaN° |
| H33 | C33 | N34 | HN34 | 105.3° | 136.2° |
| H33A | C33 | N34 | HN34 | 134.7° | 103.8° |
