DSO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | C5 | sing | 1.53Å | 1.57Å | |
| C1 | H1C1 | sing | 1.09Å | 1.11Å | |
| C1 | H1C2 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| C2 | H2C | sing | 1.09Å | 1.11Å | |
| C3 | C8 | sing | 1.53Å | 1.58Å | |
| C3 | H3C1 | sing | 1.09Å | 1.12Å | |
| C3 | H3C2 | sing | 1.09Å | 1.11Å | |
| C4 | C9 | sing | 1.53Å | 1.58Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | C7 | sing | 1.53Å | 1.57Å | |
| C5 | H5C | sing | 1.09Å | 1.12Å | |
| C6 | C8 | sing | 1.53Å | 1.57Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| C7 | C9 | sing | 1.53Å | 1.58Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C8 | C10 | sing | 1.53Å | 1.57Å | |
| C8 | H8C | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.58Å | |
| C9 | C24 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.36Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | N21 | sing | 1.39Å | 1.43Å | |
| C15 | C16 | sing | 1.42Å | 1.46Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.42Å | Aromatic |
| C17 | S36 | sing | 1.76Å | 1.77Å | |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.36Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| N21 | C23 | sing | 1.47Å | 1.48Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C24 | N25 | sing | 1.35Å | 1.41Å | |
| C24 | O38 | doub | 1.21Å | 1.21Å | |
| N25 | C26 | sing | 1.47Å | 1.49Å | |
| N25 | H25 | sing | 0.97Å | 1.02Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C33 | N34 | sing | 1.46Å | 1.48Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| N34 | S36 | sing | 1.65Å | 1.65Å | |
| N34 | H34 | sing | 0.97Å | 1.02Å | |
| O35 | S36 | doub | 1.42Å | 1.45Å | |
| S36 | O37 | doub | 1.42Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 111.0° | 109.4° |
| C2 | C1 | H1C1 | 111.7° | 109.5° |
| C2 | C1 | H1C2 | 111.7° | 109.6° |
| C1 | C2 | C3 | 108.7° | 109.5° |
| C1 | C2 | C4 | 109.1° | 109.5° |
| C1 | C2 | H2C | 109.8° | 109.4° |
| C5 | C1 | H1C1 | 111.6° | 109.5° |
| C5 | C1 | H1C2 | 111.6° | 109.4° |
| C1 | C5 | C6 | 109.0° | 109.5° |
| C1 | C5 | C7 | 109.2° | 109.5° |
| C1 | C5 | H5C | 109.4° | 109.4° |
| H1C1 | C1 | H1C2 | 98.8° | 109.5° |
| C3 | C2 | C4 | 108.1° | 109.5° |
| C3 | C2 | H2C | 110.7° | 109.4° |
| C2 | C3 | C8 | 111.3° | 109.4° |
| C2 | C3 | H3C1 | 111.5° | 109.5° |
| C2 | C3 | H3C2 | 111.5° | 109.5° |
| C4 | C2 | H2C | 110.3° | 109.5° |
| C2 | C4 | C9 | 111.4° | 109.5° |
| C2 | C4 | H4C1 | 111.5° | 109.5° |
| C2 | C4 | H4C2 | 111.5° | 109.4° |
| C8 | C3 | H3C1 | 111.5° | 109.4° |
| C8 | C3 | H3C2 | 111.5° | 109.5° |
| C3 | C8 | C6 | 107.8° | 109.5° |
| C3 | C8 | C10 | 109.0° | 109.5° |
| C3 | C8 | H8C | 110.8° | 109.4° |
| H3C1 | C3 | H3C2 | 98.9° | 109.5° |
| C9 | C4 | H4C1 | 111.5° | 109.5° |
| C9 | C4 | H4C2 | 111.5° | 109.5° |
| C4 | C9 | C7 | 109.3° | 109.5° |
| C4 | C9 | C10 | 107.7° | 109.5° |
| C4 | C9 | C24 | 112.6° | 109.5° |
| H4C1 | C4 | H4C2 | 98.9° | 109.5° |
| C6 | C5 | C7 | 107.8° | 109.5° |
| C6 | C5 | H5C | 110.8° | 109.5° |
| C5 | C6 | C8 | 111.2° | 109.4° |
| C5 | C6 | H6C1 | 111.6° | 109.5° |
| C5 | C6 | H6C2 | 111.6° | 109.5° |
| C7 | C5 | H5C | 110.6° | 109.5° |
| C5 | C7 | C9 | 111.4° | 109.4° |
| C5 | C7 | H7C1 | 111.5° | 109.4° |
| C5 | C7 | H7C2 | 111.5° | 109.4° |
| C8 | C6 | H6C1 | 111.6° | 109.4° |
| C8 | C6 | H6C2 | 111.6° | 109.5° |
| C6 | C8 | C10 | 109.1° | 109.5° |
| C6 | C8 | H8C | 110.6° | 109.5° |
| H6C1 | C6 | H6C2 | 98.8° | 109.5° |
| C9 | C7 | H7C1 | 111.5° | 109.6° |
| C9 | C7 | H7C2 | 111.5° | 109.5° |
| C7 | C9 | C10 | 108.2° | 109.5° |
| C7 | C9 | C24 | 107.6° | 109.4° |
| H7C1 | C7 | H7C2 | 98.9° | 109.5° |
| C10 | C8 | H8C | 109.5° | 109.5° |
| C8 | C10 | C9 | 110.9° | 109.5° |
| C8 | C10 | H101 | 111.7° | 109.5° |
| C8 | C10 | H102 | 111.7° | 109.5° |
| C10 | C9 | C24 | 111.4° | 109.5° |
| C9 | C10 | H101 | 111.7° | 109.5° |
| C9 | C10 | H102 | 111.7° | 109.5° |
| C9 | C24 | N25 | 120.1° | 120.0° |
| C9 | C24 | O38 | 119.4° | 120.0° |
| H101 | C10 | H102 | 98.7° | 109.5° |
| C12 | C11 | C14 | 122.2° | 120.7° |
| C12 | C11 | H11 | 118.4° | 119.7° |
| C11 | C12 | C13 | 119.2° | 121.1° |
| C11 | C12 | H12 | 120.4° | 119.5° |
| C14 | C11 | H11 | 119.4° | 119.6° |
| C11 | C14 | C15 | 118.1° | 119.4° |
| C11 | C14 | N21 | 117.2° | 120.3° |
| C13 | C12 | H12 | 120.3° | 119.4° |
| C12 | C13 | C16 | 121.4° | 120.0° |
| C12 | C13 | H13 | 118.9° | 120.0° |
| C16 | C13 | H13 | 119.7° | 120.1° |
| C13 | C16 | C15 | 118.6° | 119.5° |
| C13 | C16 | C17 | 121.2° | 121.3° |
| C15 | C14 | N21 | 123.5° | 120.4° |
| C14 | C15 | C16 | 120.1° | 119.4° |
| C14 | C15 | C20 | 120.6° | 121.2° |
| C14 | N21 | C22 | 127.9° | 106.7° |
| C14 | N21 | C23 | 122.6° | 106.7° |
| C16 | C15 | C20 | 118.6° | 119.4° |
| C15 | C16 | C17 | 119.8° | 119.3° |
| C15 | C20 | C19 | 121.0° | 119.7° |
| C15 | C20 | H20 | 119.7° | 120.2° |
| C16 | C17 | C18 | 119.2° | 119.7° |
| C16 | C17 | S36 | 124.2° | 120.1° |
| C18 | C17 | S36 | 116.3° | 120.2° |
| C17 | C18 | C19 | 121.3° | 120.9° |
| C17 | C18 | H18 | 119.5° | 119.5° |
| C17 | S36 | N34 | 108.0° | 107.4° |
| C17 | S36 | O35 | 108.5° | 105.8° |
| C17 | S36 | O37 | 111.1° | 105.8° |
| C19 | C18 | H18 | 119.2° | 119.6° |
| C18 | C19 | C20 | 119.8° | 121.0° |
| C18 | C19 | H19 | 120.1° | 119.5° |
| C20 | C19 | H19 | 120.1° | 119.6° |
| C19 | C20 | H20 | 119.2° | 120.2° |
| C22 | N21 | C23 | 108.7° | 106.7° |
| N21 | C22 | H221 | 105.7° | 109.6° |
| N21 | C22 | H222 | 127.9° | 109.5° |
| N21 | C22 | H223 | 105.7° | 109.5° |
| N21 | C23 | H231 | 107.5° | 109.5° |
| N21 | C23 | H232 | 122.6° | 109.5° |
| N21 | C23 | H233 | 107.5° | 109.4° |
| H221 | C22 | H222 | 105.8° | 109.5° |
| H221 | C22 | H223 | 103.6° | 109.4° |
| H222 | C22 | H223 | 105.7° | 109.4° |
| H231 | C23 | H232 | 107.6° | 109.4° |
| H231 | C23 | H233 | 102.2° | 109.5° |
| H232 | C23 | H233 | 107.6° | 109.5° |
| N25 | C24 | O38 | 115.7° | 120.0° |
| C24 | N25 | C26 | 124.7° | 120.0° |
| C24 | N25 | H25 | 114.8° | 120.0° |
| C26 | N25 | H25 | 120.5° | 120.0° |
| N25 | C26 | C27 | 106.8° | 109.5° |
| N25 | C26 | H261 | 113.2° | 109.4° |
| N25 | C26 | H262 | 113.2° | 109.5° |
| C27 | C26 | H261 | 113.2° | 109.5° |
| C27 | C26 | H262 | 113.2° | 109.5° |
| C26 | C27 | C28 | 109.4° | 109.5° |
| C26 | C27 | H271 | 112.2° | 109.5° |
| C26 | C27 | H272 | 112.2° | 109.4° |
| H261 | C26 | H262 | 97.2° | 109.5° |
| C28 | C27 | H271 | 112.2° | 109.5° |
| C28 | C27 | H272 | 112.2° | 109.5° |
| C27 | C28 | C29 | 107.7° | 109.5° |
| C27 | C28 | H281 | 112.9° | 109.5° |
| C27 | C28 | H282 | 112.9° | 109.4° |
| H271 | C27 | H272 | 98.2° | 109.5° |
| C29 | C28 | H281 | 112.9° | 109.5° |
| C29 | C28 | H282 | 112.8° | 109.5° |
| C28 | C29 | C30 | 106.1° | 109.5° |
| C28 | C29 | H291 | 113.5° | 109.5° |
| C28 | C29 | H292 | 113.5° | 109.5° |
| H281 | C28 | H282 | 97.6° | 109.5° |
| C30 | C29 | H291 | 113.5° | 109.5° |
| C30 | C29 | H292 | 113.5° | 109.4° |
| C29 | C30 | C31 | 111.0° | 109.5° |
| C29 | C30 | H301 | 111.6° | 109.5° |
| C29 | C30 | H302 | 111.7° | 109.4° |
| H291 | C29 | H292 | 97.0° | 109.5° |
| C31 | C30 | H301 | 111.6° | 109.5° |
| C31 | C30 | H302 | 111.6° | 109.5° |
| C30 | C31 | C32 | 101.5° | 109.5° |
| C30 | C31 | H311 | 115.3° | 109.5° |
| C30 | C31 | H312 | 115.3° | 109.5° |
| H301 | C30 | H302 | 98.8° | 109.5° |
| C32 | C31 | H311 | 115.2° | 109.4° |
| C32 | C31 | H312 | 115.3° | 109.4° |
| C31 | C32 | C33 | 110.9° | 109.6° |
| C31 | C32 | H321 | 111.7° | 109.4° |
| C31 | C32 | H322 | 111.7° | 109.5° |
| H311 | C31 | H312 | 95.2° | 109.4° |
| C33 | C32 | H321 | 111.7° | 109.5° |
| C33 | C32 | H322 | 111.7° | 109.5° |
| C32 | C33 | N34 | 105.0° | 109.5° |
| C32 | C33 | H331 | 113.9° | 109.4° |
| C32 | C33 | H332 | 113.9° | 109.4° |
| H321 | C32 | H322 | 98.7° | 109.4° |
| N34 | C33 | H331 | 113.9° | 109.5° |
| N34 | C33 | H332 | 113.9° | 109.5° |
| C33 | N34 | S36 | 115.3° | 120.0° |
| C33 | N34 | H34 | 110.1° | 120.0° |
| H331 | C33 | H332 | 96.6° | 109.5° |
| S36 | N34 | H34 | 110.1° | 120.0° |
| N34 | S36 | O35 | 109.1° | 105.8° |
| N34 | S36 | O37 | 112.1° | 105.8° |
| O35 | S36 | O37 | 108.0° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1C1 | 125.3° | 120.0° |
| C2 | C1 | C5 | H1C2 | 125.3° | 120.0° |
| C2 | C1 | H1C1 | H1C2 | 117.6° | 120.1° |
| C1 | C2 | C3 | C4 | 118.3° | 120.1° |
| C1 | C2 | C3 | H2C | 120.7° | 120.0° |
| C1 | C2 | C4 | H2C | 120.7° | 120.0° |
| C1 | C2 | C3 | C8 | 59.7° | 60.0° |
| C1 | C2 | C3 | H3C1 | 65.6° | 180.0° |
| C1 | C2 | C3 | H3C2 | 175.1° | 59.9° |
| C1 | C2 | C4 | C9 | 58.2° | 60.0° |
| C1 | C2 | C4 | H4C1 | 176.5° | 179.9° |
| C1 | C2 | C4 | H4C2 | 67.1° | 60.0° |
| C2 | C1 | C5 | C6 | 58.4° | 60.0° |
| C2 | C1 | C5 | C7 | 59.1° | 60.0° |
| C2 | C1 | C5 | H5C | 179.7° | 180.0° |
| C5 | C1 | H1C1 | H1C2 | 117.5° | 120.0° |
| C5 | C1 | C2 | C3 | 58.6° | 60.0° |
| C5 | C1 | C2 | C4 | 59.2° | 60.0° |
| C5 | C1 | C2 | H2C | 179.8° | 180.0° |
| C1 | C5 | C6 | C7 | 118.4° | 120.1° |
| C1 | C5 | C6 | H5C | 120.5° | 119.9° |
| C1 | C5 | C7 | H5C | 120.4° | 119.9° |
| C1 | C5 | C6 | C8 | 59.1° | 60.1° |
| C1 | C5 | C6 | H6C1 | 175.7° | 180.0° |
| C1 | C5 | C6 | H6C2 | 66.2° | 59.9° |
| C1 | C5 | C7 | C9 | 58.0° | 60.1° |
| C1 | C5 | C7 | H7C1 | 67.2° | 60.0° |
| C1 | C5 | C7 | H7C2 | 176.7° | 180.0° |
| H1C1 | C1 | C2 | C3 | 176.2° | 59.9° |
| H1C1 | C1 | C2 | C4 | 66.1° | 180.0° |
| H1C1 | C1 | C2 | H2C | 54.9° | 60.0° |
| H1C1 | C1 | C5 | C6 | 176.3° | 59.9° |
| H1C1 | C1 | C5 | C7 | 66.2° | 180.0° |
| H1C1 | C1 | C5 | H5C | 55.0° | 60.0° |
| H1C2 | C1 | C2 | C3 | 66.7° | 180.0° |
| H1C2 | C1 | C2 | C4 | 175.6° | 60.0° |
| H1C2 | C1 | C2 | H2C | 54.6° | 60.1° |
| H1C2 | C1 | C5 | C6 | 66.8° | 179.9° |
| H1C2 | C1 | C5 | C7 | 175.6° | 60.0° |
| H1C2 | C1 | C5 | H5C | 54.5° | 60.0° |
| C3 | C2 | C4 | H2C | 121.2° | 119.9° |
| C2 | C3 | C8 | H3C1 | 125.3° | 120.0° |
| C2 | C3 | C8 | H3C2 | 125.2° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 117.4° | 120.1° |
| C3 | C2 | C4 | C9 | 59.9° | 60.0° |
| C3 | C2 | C4 | H4C1 | 65.4° | 60.0° |
| C3 | C2 | C4 | H4C2 | 174.8° | 180.0° |
| C2 | C3 | C8 | C6 | 59.6° | 60.0° |
| C2 | C3 | C8 | C10 | 58.7° | 60.0° |
| C2 | C3 | C8 | H8C | 179.2° | 180.0° |
| C4 | C2 | C3 | C8 | 58.7° | 60.0° |
| C4 | C2 | C3 | H3C1 | 176.1° | 59.9° |
| C4 | C2 | C3 | H3C2 | 66.6° | 180.0° |
| C2 | C4 | C9 | H4C1 | 125.2° | 120.0° |
| C2 | C4 | C9 | H4C2 | 125.3° | 119.9° |
| C2 | C4 | H4C1 | H4C2 | 117.4° | 119.9° |
| C2 | C4 | C9 | C7 | 57.0° | 60.0° |
| C2 | C4 | C9 | C10 | 60.3° | 60.0° |
| C2 | C4 | C9 | C24 | 176.5° | 179.9° |
| H2C | C2 | C3 | C8 | 179.7° | 180.0° |
| H2C | C2 | C3 | H3C1 | 55.1° | 60.1° |
| H2C | C2 | C3 | H3C2 | 54.4° | 60.0° |
| H2C | C2 | C4 | C9 | 178.9° | 180.0° |
| H2C | C2 | C4 | H4C1 | 55.8° | 59.9° |
| H2C | C2 | C4 | H4C2 | 53.6° | 60.0° |
| C8 | C3 | H3C1 | H3C2 | 117.4° | 120.0° |
| C3 | C8 | C6 | C5 | 59.2° | 60.1° |
| C3 | C8 | C6 | C10 | 118.2° | 120.0° |
| C3 | C8 | C6 | H8C | 121.2° | 119.9° |
| C3 | C8 | C6 | H6C1 | 175.5° | 180.0° |
| C3 | C8 | C6 | H6C2 | 66.1° | 60.0° |
| C3 | C8 | C10 | H8C | 121.3° | 119.9° |
| C3 | C8 | C10 | C9 | 59.2° | 60.0° |
| C3 | C8 | C10 | H101 | 175.6° | 180.0° |
| C3 | C8 | C10 | H102 | 66.2° | 60.0° |
| H3C1 | C3 | C8 | C6 | 65.6° | 180.0° |
| H3C1 | C3 | C8 | C10 | 176.0° | 60.0° |
| H3C1 | C3 | C8 | H8C | 55.5° | 60.0° |
| H3C2 | C3 | C8 | C6 | 175.1° | 60.0° |
| H3C2 | C3 | C8 | C10 | 66.5° | 180.0° |
| H3C2 | C3 | C8 | H8C | 54.0° | 60.0° |
| C9 | C4 | H4C1 | H4C2 | 117.4° | 120.0° |
| C4 | C9 | C7 | C5 | 56.9° | 60.0° |
| C4 | C9 | C7 | C10 | 117.0° | 120.0° |
| C4 | C9 | C7 | C24 | 122.6° | 120.0° |
| C4 | C9 | C7 | H7C1 | 68.3° | 60.0° |
| C4 | C9 | C7 | H7C2 | 177.8° | 180.0° |
| C4 | C9 | C10 | C8 | 59.5° | 60.0° |
| C4 | C9 | C10 | C24 | 123.9° | 120.0° |
| C4 | C9 | C10 | H101 | 175.2° | 180.0° |
| C4 | C9 | C10 | H102 | 65.8° | 60.0° |
| C4 | C9 | C24 | N25 | 178.1° | 180.0° |
| C4 | C9 | C24 | O38 | 23.7° | 0.0° |
| H4C1 | C4 | C9 | C7 | 177.7° | 179.9° |
| H4C1 | C4 | C9 | C10 | 65.0° | 60.0° |
| H4C1 | C4 | C9 | C24 | 58.2° | 60.0° |
| H4C2 | C4 | C9 | C7 | 68.2° | 59.9° |
| H4C2 | C4 | C9 | C10 | 174.5° | 180.0° |
| H4C2 | C4 | C9 | C24 | 51.3° | 60.0° |
| C6 | C5 | C7 | H5C | 121.3° | 120.0° |
| C5 | C6 | C8 | H6C1 | 125.2° | 119.9° |
| C5 | C6 | C8 | H6C2 | 125.3° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 117.5° | 120.1° |
| C6 | C5 | C7 | C9 | 60.3° | 60.0° |
| C6 | C5 | C7 | H7C1 | 174.5° | 179.9° |
| C6 | C5 | C7 | H7C2 | 65.0° | 60.0° |
| C5 | C6 | C8 | C10 | 59.0° | 60.0° |
| C5 | C6 | C8 | H8C | 179.6° | 180.0° |
| C7 | C5 | C6 | C8 | 59.4° | 60.0° |
| C7 | C5 | C6 | H6C1 | 65.9° | 59.9° |
| C7 | C5 | C6 | H6C2 | 175.3° | 180.0° |
| C5 | C7 | C9 | H7C1 | 125.3° | 120.0° |
| C5 | C7 | C9 | H7C2 | 125.3° | 119.9° |
| C5 | C7 | H7C1 | H7C2 | 117.4° | 119.9° |
| C5 | C7 | C9 | C10 | 60.0° | 60.0° |
| C5 | C7 | C9 | C24 | 179.5° | 180.0° |
| H5C | C5 | C6 | C8 | 179.5° | 180.0° |
| H5C | C5 | C6 | H6C1 | 55.2° | 60.1° |
| H5C | C5 | C6 | H6C2 | 54.2° | 60.0° |
| H5C | C5 | C7 | C9 | 178.5° | 180.0° |
| H5C | C5 | C7 | H7C1 | 53.3° | 59.9° |
| H5C | C5 | C7 | H7C2 | 56.3° | 60.0° |
| C8 | C6 | H6C1 | H6C2 | 117.5° | 120.0° |
| C6 | C8 | C10 | H8C | 121.2° | 120.0° |
| C6 | C8 | C10 | C9 | 58.4° | 60.0° |
| C6 | C8 | C10 | H101 | 66.9° | 60.0° |
| C6 | C8 | C10 | H102 | 176.3° | 180.0° |
| H6C1 | C6 | C8 | C10 | 66.2° | 60.0° |
| H6C1 | C6 | C8 | H8C | 54.3° | 60.1° |
| H6C2 | C6 | C8 | C10 | 175.7° | 180.0° |
| H6C2 | C6 | C8 | H8C | 55.2° | 60.0° |
| C9 | C7 | H7C1 | H7C2 | 117.4° | 120.1° |
| C7 | C9 | C10 | C8 | 58.5° | 60.0° |
| C7 | C9 | C10 | C24 | 118.0° | 119.9° |
| C7 | C9 | C10 | H101 | 66.8° | 60.0° |
| C7 | C9 | C10 | H102 | 176.2° | 180.0° |
| C7 | C9 | C24 | N25 | 57.6° | 60.0° |
| C7 | C9 | C24 | O38 | 96.8° | 120.0° |
| H7C1 | C7 | C9 | C10 | 174.7° | 180.0° |
| H7C1 | C7 | C9 | C24 | 54.3° | 60.0° |
| H7C2 | C7 | C9 | C10 | 65.2° | 59.9° |
| H7C2 | C7 | C9 | C24 | 55.2° | 60.1° |
| C8 | C10 | C9 | H101 | 125.3° | 120.0° |
| C8 | C10 | C9 | H102 | 125.3° | 120.0° |
| C8 | C10 | C9 | C24 | 176.6° | 180.0° |
| C8 | C10 | H101 | H102 | 117.5° | 120.0° |
| H8C | C8 | C10 | C9 | 179.6° | 180.0° |
| H8C | C8 | C10 | H101 | 54.3° | 60.1° |
| H8C | C8 | C10 | H102 | 55.1° | 60.0° |
| C9 | C10 | H101 | H102 | 117.6° | 120.0° |
| C10 | C9 | C24 | N25 | 60.9° | 60.0° |
| C10 | C9 | C24 | O38 | 144.7° | 120.0° |
| C24 | C9 | C10 | H101 | 51.3° | 60.0° |
| C24 | C9 | C10 | H102 | 58.2° | 60.0° |
| C9 | C24 | N25 | O38 | 155.3° | 179.9° |
| C9 | C24 | N25 | C26 | 146.3° | 180.0° |
| C9 | C24 | N25 | H25 | 33.7° | 0.0° |
| C12 | C11 | C14 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 1.4° | 0.1° |
| C11 | C12 | C13 | H13 | 178.6° | 179.9° |
| C12 | C11 | C14 | C15 | 6.3° | 0.2° |
| C12 | C11 | C14 | N21 | 161.4° | 180.0° |
| C14 | C11 | C12 | C13 | 1.9° | 0.1° |
| C14 | C11 | C12 | H12 | 178.1° | 180.0° |
| C11 | C14 | C15 | N21 | 166.9° | 179.7° |
| C11 | C14 | C15 | C16 | 7.4° | 0.6° |
| C11 | C14 | C15 | C20 | 163.6° | 180.0° |
| C11 | C14 | N21 | C22 | 95.5° | 60.0° |
| C11 | C14 | N21 | C23 | 72.8° | 53.8° |
| H11 | C11 | C12 | C13 | 178.1° | 180.0° |
| H11 | C11 | C12 | H12 | 1.9° | 0.1° |
| H11 | C11 | C14 | C15 | 173.8° | 179.7° |
| H11 | C11 | C14 | N21 | 18.5° | 0.0° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C12 | C13 | C16 | C15 | 0.2° | 0.2° |
| C12 | C13 | C16 | C17 | 171.7° | 179.9° |
| H12 | C12 | C13 | C16 | 178.6° | 180.0° |
| H12 | C12 | C13 | H13 | 1.4° | 0.1° |
| C13 | C16 | C15 | C14 | 4.3° | 0.6° |
| C13 | C16 | C15 | C17 | 172.0° | 179.7° |
| C13 | C16 | C15 | C20 | 166.9° | 180.0° |
| C13 | C16 | C17 | C18 | 169.9° | 179.8° |
| C13 | C16 | C17 | S36 | 4.3° | 0.3° |
| H13 | C13 | C16 | C15 | 179.8° | 179.8° |
| H13 | C13 | C16 | C17 | 8.3° | 0.0° |
| C14 | C15 | C16 | C20 | 171.2° | 179.5° |
| C14 | C15 | C16 | C17 | 176.3° | 179.7° |
| C14 | C15 | C20 | C19 | 176.7° | 179.5° |
| C14 | C15 | C20 | H20 | 3.3° | 0.5° |
| C15 | C14 | N21 | C22 | 71.5° | 119.7° |
| C15 | C14 | N21 | C23 | 120.2° | 126.5° |
| N21 | C14 | C15 | C16 | 159.5° | 179.7° |
| N21 | C14 | C15 | C20 | 29.5° | 0.2° |
| C14 | N21 | C22 | C23 | 169.7° | 113.8° |
| C14 | N21 | C22 | H221 | 54.7° | 179.9° |
| C14 | N21 | C22 | H222 | 180.0° | 59.9° |
| C14 | N21 | C22 | H223 | 54.8° | 60.0° |
| C14 | N21 | C23 | H231 | 54.7° | 66.2° |
| C14 | N21 | C23 | H232 | 180.0° | 173.8° |
| C14 | N21 | C23 | H233 | 54.7° | 53.8° |
| C15 | C16 | C17 | C18 | 1.9° | 0.5° |
| C15 | C16 | C17 | S36 | 176.0° | 180.0° |
| C16 | C15 | C20 | C19 | 5.6° | 0.0° |
| C16 | C15 | C20 | H20 | 174.4° | 180.0° |
| C20 | C15 | C16 | C17 | 5.1° | 0.2° |
| C15 | C20 | C19 | C18 | 2.9° | 0.1° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | H19 | 177.1° | 180.0° |
| C16 | C17 | C18 | S36 | 174.6° | 179.5° |
| C16 | C17 | C18 | C19 | 0.9° | 0.4° |
| C16 | C17 | C18 | H18 | 179.1° | 179.7° |
| C16 | C17 | S36 | N34 | 58.7° | 64.3° |
| C16 | C17 | S36 | O35 | 59.4° | 176.9° |
| C16 | C17 | S36 | O37 | 178.0° | 48.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.5° | 0.2° |
| C17 | C18 | C19 | H19 | 179.6° | 179.8° |
| C18 | C17 | S36 | N34 | 115.6° | 116.1° |
| C18 | C17 | S36 | O35 | 126.2° | 3.5° |
| C18 | C17 | S36 | O37 | 7.7° | 131.2° |
| S36 | C17 | C18 | C19 | 173.7° | 180.0° |
| S36 | C17 | C18 | H18 | 6.3° | 0.2° |
| C17 | S36 | N34 | C33 | 74.9° | 63.3° |
| C17 | S36 | N34 | O35 | 117.8° | 112.6° |
| C17 | S36 | N34 | O37 | 122.7° | 112.7° |
| C17 | S36 | N34 | H34 | 50.4° | 116.6° |
| C17 | S36 | O35 | O37 | 120.5° | 123.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 177.1° | 180.0° |
| H18 | C18 | C19 | C20 | 179.5° | 180.0° |
| H18 | C18 | C19 | H19 | 0.4° | 0.0° |
| H19 | C19 | C20 | H20 | 2.9° | 0.0° |
| N21 | C22 | H221 | H222 | 138.0° | 120.1° |
| N21 | C22 | H221 | H223 | 111.0° | 120.0° |
| N21 | C22 | H222 | H223 | 125.2° | 120.0° |
| C22 | N21 | C23 | H231 | 134.9° | 179.9° |
| C22 | N21 | C23 | H232 | 9.7° | 60.0° |
| C22 | N21 | C23 | H233 | 115.6° | 60.1° |
| C23 | N21 | C22 | H221 | 114.9° | 66.1° |
| C23 | N21 | C22 | H222 | 10.3° | 173.8° |
| C23 | N21 | C22 | H223 | 135.6° | 53.8° |
| N21 | C23 | H231 | H232 | 133.8° | 120.0° |
| N21 | C23 | H231 | H233 | 113.1° | 120.0° |
| N21 | C23 | H232 | H233 | 125.3° | 120.0° |
| H221 | C22 | H222 | H223 | 109.5° | 119.9° |
| H231 | C23 | H232 | H233 | 109.5° | 120.0° |
| C24 | N25 | C26 | H25 | 180.0° | 180.0° |
| C24 | N25 | C26 | C27 | 100.3° | 180.0° |
| C24 | N25 | C26 | H261 | 24.9° | 60.0° |
| C24 | N25 | C26 | H262 | 134.4° | 60.0° |
| O38 | C24 | N25 | C26 | 58.4° | 0.0° |
| O38 | C24 | N25 | H25 | 121.6° | 180.0° |
| N25 | C26 | C27 | H261 | 125.3° | 120.0° |
| N25 | C26 | C27 | H262 | 125.3° | 120.0° |
| N25 | C26 | H261 | H262 | 119.1° | 120.0° |
| N25 | C26 | C27 | C28 | 158.4° | 180.0° |
| N25 | C26 | C27 | H271 | 76.3° | 60.0° |
| N25 | C26 | C27 | H272 | 33.2° | 60.0° |
| H25 | N25 | C26 | C27 | 79.6° | 0.0° |
| H25 | N25 | C26 | H261 | 155.1° | 120.0° |
| H25 | N25 | C26 | H262 | 45.6° | 120.0° |
| C27 | C26 | H261 | H262 | 119.1° | 120.0° |
| C26 | C27 | C28 | H271 | 125.3° | 120.0° |
| C26 | C27 | C28 | H272 | 125.3° | 119.9° |
| C26 | C27 | H271 | H272 | 118.1° | 120.0° |
| C26 | C27 | C28 | C29 | 163.8° | 180.0° |
| C26 | C27 | C28 | H281 | 71.0° | 60.0° |
| C26 | C27 | C28 | H282 | 38.5° | 60.0° |
| H261 | C26 | C27 | C28 | 33.2° | 60.0° |
| H261 | C26 | C27 | H271 | 158.4° | 180.0° |
| H261 | C26 | C27 | H272 | 92.1° | 60.0° |
| H262 | C26 | C27 | C28 | 76.3° | 60.0° |
| H262 | C26 | C27 | H271 | 49.0° | 60.0° |
| H262 | C26 | C27 | H272 | 158.4° | 180.0° |
| C28 | C27 | H271 | H272 | 118.2° | 120.0° |
| C27 | C28 | C29 | H281 | 125.3° | 120.0° |
| C27 | C28 | C29 | H282 | 125.3° | 119.9° |
| C27 | C28 | H281 | H282 | 118.8° | 120.0° |
| C27 | C28 | C29 | C30 | 153.1° | 180.0° |
| C27 | C28 | C29 | H291 | 81.7° | 60.0° |
| C27 | C28 | C29 | H292 | 27.8° | 60.1° |
| H271 | C27 | C28 | C29 | 38.5° | 60.0° |
| H271 | C27 | C28 | H281 | 163.8° | 180.0° |
| H271 | C27 | C28 | H282 | 86.8° | 60.0° |
| H272 | C27 | C28 | C29 | 71.0° | 60.1° |
| H272 | C27 | C28 | H281 | 54.3° | 60.0° |
| H272 | C27 | C28 | H282 | 163.8° | 180.0° |
| C29 | C28 | H281 | H282 | 118.7° | 120.0° |
| C28 | C29 | C30 | H291 | 125.3° | 120.0° |
| C28 | C29 | C30 | H292 | 125.3° | 120.0° |
| C28 | C29 | H291 | H292 | 119.4° | 120.0° |
| C28 | C29 | C30 | C31 | 155.4° | 180.0° |
| C28 | C29 | C30 | H301 | 79.4° | 60.0° |
| C28 | C29 | C30 | H302 | 30.1° | 60.0° |
| H281 | C28 | C29 | C30 | 27.8° | 60.0° |
| H281 | C28 | C29 | H291 | 153.1° | NaN° |
| H281 | C28 | C29 | H292 | 97.5° | 60.0° |
| H282 | C28 | C29 | C30 | 81.6° | 60.1° |
| H282 | C28 | C29 | H291 | 43.6° | 60.0° |
| H282 | C28 | C29 | H292 | 153.1° | NaN° |
| C30 | C29 | H291 | H292 | 119.4° | 120.0° |
| C29 | C30 | C31 | H301 | 125.3° | 120.0° |
| C29 | C30 | C31 | H302 | 125.3° | 119.9° |
| C29 | C30 | H301 | H302 | 117.6° | 120.0° |
| C29 | C30 | C31 | C32 | 179.7° | 180.0° |
| C29 | C30 | C31 | H311 | 55.0° | 59.9° |
| C29 | C30 | C31 | H312 | 54.5° | 60.0° |
| H291 | C29 | C30 | C31 | 30.1° | 60.0° |
| H291 | C29 | C30 | H301 | 155.3° | 180.0° |
| H291 | C29 | C30 | H302 | 95.2° | 60.0° |
| H292 | C29 | C30 | C31 | 79.4° | 60.0° |
| H292 | C29 | C30 | H301 | 45.9° | 60.0° |
| H292 | C29 | C30 | H302 | 155.4° | 180.0° |
| C31 | C30 | H301 | H302 | 117.5° | 120.0° |
| C30 | C31 | C32 | H311 | 125.3° | 120.1° |
| C30 | C31 | C32 | H312 | 125.3° | 120.1° |
| C30 | C31 | H311 | H312 | 121.1° | 120.0° |
| C30 | C31 | C32 | C33 | 148.2° | 180.0° |
| C30 | C31 | C32 | H321 | 22.9° | 59.9° |
| C30 | C31 | C32 | H322 | 86.6° | 60.0° |
| H301 | C30 | C31 | C32 | 54.5° | 60.0° |
| H301 | C30 | C31 | H311 | 179.7° | 180.0° |
| H301 | C30 | C31 | H312 | 70.8° | 60.0° |
| H302 | C30 | C31 | C32 | 55.0° | 60.0° |
| H302 | C30 | C31 | H311 | 70.3° | 60.0° |
| H302 | C30 | C31 | H312 | 179.7° | 180.0° |
| C32 | C31 | H311 | H312 | 121.1° | 119.9° |
| C31 | C32 | C33 | H321 | 125.3° | 120.0° |
| C31 | C32 | C33 | H322 | 125.3° | 120.1° |
| C31 | C32 | H321 | H322 | 117.6° | 120.0° |
| C31 | C32 | C33 | N34 | 89.8° | 180.0° |
| C31 | C32 | C33 | H331 | 35.5° | 60.0° |
| C31 | C32 | C33 | H332 | 145.0° | 60.0° |
| H311 | C31 | C32 | C33 | 86.5° | 60.0° |
| H311 | C31 | C32 | H321 | 148.2° | NaN° |
| H311 | C31 | C32 | H322 | 38.7° | 60.1° |
| H312 | C31 | C32 | C33 | 22.9° | 59.9° |
| H312 | C31 | C32 | H321 | 102.4° | 60.1° |
| H312 | C31 | C32 | H322 | 148.1° | 180.0° |
| C33 | C32 | H321 | H322 | 117.6° | 119.9° |
| C32 | C33 | N34 | H331 | 125.3° | 120.0° |
| C32 | C33 | N34 | H332 | 125.2° | 120.0° |
| C32 | C33 | H331 | H332 | 119.8° | 119.9° |
| C32 | C33 | N34 | S36 | 155.2° | 174.5° |
| C32 | C33 | N34 | H34 | 79.5° | 5.4° |
| H321 | C32 | C33 | N34 | 145.0° | 60.0° |
| H321 | C32 | C33 | H331 | 89.8° | 180.0° |
| H321 | C32 | C33 | H332 | 19.7° | 60.1° |
| H322 | C32 | C33 | N34 | 35.5° | 59.9° |
| H322 | C32 | C33 | H331 | 160.7° | 60.1° |
| H322 | C32 | C33 | H332 | 89.8° | 180.0° |
| N34 | C33 | H331 | H332 | 119.8° | 120.0° |
| C33 | N34 | S36 | H34 | 125.3° | 179.9° |
| C33 | N34 | S36 | O35 | 167.3° | 49.3° |
| C33 | N34 | S36 | O37 | 47.8° | 176.0° |
| H331 | C33 | N34 | S36 | 30.0° | 54.5° |
| H331 | C33 | N34 | H34 | 155.2° | 125.4° |
| H332 | C33 | N34 | S36 | 79.5° | 65.5° |
| H332 | C33 | N34 | H34 | 45.8° | 114.5° |
| N34 | S36 | O35 | O37 | 122.0° | 123.1° |
| H34 | N34 | S36 | O35 | 67.4° | 130.8° |
| H34 | N34 | S36 | O37 | 173.1° | 3.9° |
