CAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.51Å | 1.71Å | |
| C20 | C6 | sing | 1.53Å | 1.59Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | O21 | doub | 1.21Å | 1.52Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.51Å | 1.43Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | O15 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.53Å | 1.29Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.47Å | |
| C3 | O3 | sing | 1.45Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.58Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.40Å | |
| C5 | O1A | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.46Å | |
| C8 | C22 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.46Å | 1.49Å | |
| C9 | O9 | doub | 1.21Å | 1.21Å | |
| C10 | C11 | doub | 1.33Å | 1.29Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.58Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | O12 | sing | 1.43Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | O12 | sing | 1.43Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | O15 | sing | 1.45Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C1A | C2A | sing | 1.53Å | 1.54Å | |
| C1A | O1A | sing | 1.43Å | 1.48Å | |
| C1A | O5A | sing | 1.43Å | 1.45Å | |
| C1A | HC1A | sing | 1.09Å | 1.10Å | |
| C2A | C3A | sing | 1.53Å | 1.62Å | |
| C2A | O2A | sing | 1.43Å | 1.38Å | |
| C2A | HC2A | sing | 1.09Å | 1.10Å | |
| C3A | C4A | sing | 1.53Å | 1.47Å | |
| C3A | N3A | sing | 1.47Å | 1.45Å | |
| C3A | HC3A | sing | 1.09Å | 1.10Å | |
| C4A | C5A | sing | 1.53Å | 1.60Å | |
| C4A | O1B | sing | 1.43Å | 1.46Å | |
| C4A | HC4A | sing | 1.09Å | 1.10Å | |
| C5A | C6A | sing | 1.53Å | 1.43Å | |
| C5A | O5A | sing | 1.43Å | 1.42Å | |
| C5A | HC5A | sing | 1.09Å | 1.10Å | |
| C6A | H6A1 | sing | 1.09Å | 1.10Å | |
| C6A | H6A2 | sing | 1.09Å | 1.10Å | |
| C6A | H6A3 | sing | 1.09Å | 1.10Å | |
| C7A | N3A | sing | 1.47Å | 1.44Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| C7A | H7A3 | sing | 1.09Å | 1.10Å | |
| O2A | HO2A | sing | 0.97Å | 0.95Å | |
| N3A | C8A | sing | 1.47Å | 1.53Å | |
| O4 | C19 | sing | 1.43Å | 1.39Å | |
| C1B | C2B | sing | 1.53Å | 1.51Å | |
| C1B | O1B | sing | 1.43Å | 1.40Å | |
| C1B | O5B | sing | 1.43Å | 1.48Å | |
| C1B | HC1B | sing | 1.09Å | 1.10Å | |
| C2B | C3B | sing | 1.53Å | 1.53Å | |
| C2B | H2B1 | sing | 1.09Å | 1.10Å | |
| C2B | H2B2 | sing | 1.09Å | 1.10Å | |
| C3B | C4B | sing | 1.53Å | 1.53Å | |
| C3B | C7B | sing | 1.53Å | 1.51Å | |
| C3B | O3B | sing | 1.43Å | 1.49Å | |
| C4B | C5B | sing | 1.53Å | 1.55Å | |
| C4B | O4B | sing | 1.45Å | 1.52Å | |
| C4B | HC4B | sing | 1.09Å | 1.10Å | |
| C5B | C6B | sing | 1.53Å | 1.52Å | |
| C5B | O5B | sing | 1.43Å | 1.49Å | |
| C5B | HC5B | sing | 1.09Å | 1.10Å | |
| C6B | H6B1 | sing | 1.09Å | 1.10Å | |
| C6B | H6B2 | sing | 1.09Å | 1.10Å | |
| C6B | H6B3 | sing | 1.09Å | 1.10Å | |
| C7B | H7B1 | sing | 1.09Å | 1.10Å | |
| C7B | H7B2 | sing | 1.09Å | 1.10Å | |
| C7B | H7B3 | sing | 1.09Å | 1.10Å | |
| O3B | HO3B | sing | 0.97Å | 0.95Å | |
| O4B | C1C | sing | 1.34Å | 1.33Å | |
| C1C | C2C | sing | 1.51Å | 1.53Å | |
| C1C | O1C | doub | 1.21Å | 1.22Å | |
| C2C | C3C | sing | 1.53Å | 1.49Å | |
| C2C | H2C1 | sing | 1.09Å | 1.10Å | |
| C2C | H2C2 | sing | 1.09Å | 1.10Å | |
| C3C | C4C | sing | 1.53Å | 1.56Å | |
| C3C | C5C | sing | 1.53Å | 1.54Å | |
| C3C | HC3C | sing | 1.09Å | 1.10Å | |
| C4C | H4C1 | sing | 1.09Å | 1.10Å | |
| C4C | H4C2 | sing | 1.09Å | 1.10Å | |
| C4C | H4C3 | sing | 1.09Å | 1.10Å | |
| C5C | H5C1 | sing | 1.09Å | 1.10Å | |
| C5C | H5C2 | sing | 1.09Å | 1.10Å | |
| C5C | H5C3 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.43Å | |
| C17 | O3 | sing | 1.34Å | 1.41Å | |
| C17 | O17 | doub | 1.21Å | 1.21Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C8A | H8A1 | sing | 1.09Å | 1.10Å | |
| C8A | H8A2 | sing | 1.09Å | 1.10Å | |
| C8A | H8A3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C6 | 107.4° | 109.5° |
| C21 | C20 | H201 | 110.6° | 109.5° |
| C21 | C20 | H202 | 110.2° | 109.4° |
| C20 | C21 | O21 | 102.9° | 120.0° |
| C20 | C21 | H21 | 128.6° | 120.0° |
| C6 | C20 | H201 | 110.6° | 109.5° |
| C6 | C20 | H202 | 110.2° | 109.5° |
| C20 | C6 | C5 | 117.1° | 109.4° |
| C20 | C6 | C7 | 105.9° | 109.5° |
| C20 | C6 | H6 | 112.6° | 109.4° |
| H201 | C20 | H202 | 107.9° | 109.4° |
| O21 | C21 | H21 | 128.6° | 120.0° |
| C2 | C1 | O1 | 128.6° | 120.0° |
| C2 | C1 | O15 | 112.2° | 120.0° |
| C1 | C2 | C3 | 119.3° | 109.4° |
| C1 | C2 | H21A | 104.0° | 109.4° |
| C1 | C2 | H22 | 106.3° | 109.5° |
| O1 | C1 | O15 | 119.0° | 120.0° |
| C1 | O15 | C15 | 114.2° | 120.1° |
| C3 | C2 | H21A | 104.0° | 109.5° |
| C3 | C2 | H22 | 106.3° | 109.5° |
| C2 | C3 | C4 | 121.5° | 109.5° |
| C2 | C3 | O3 | 113.4° | 109.4° |
| C2 | C3 | H3 | 95.4° | 109.5° |
| H21A | C2 | H22 | 117.5° | 109.5° |
| C4 | C3 | O3 | 103.1° | 109.5° |
| C4 | C3 | H3 | 107.4° | 109.5° |
| C3 | C4 | C5 | 121.3° | 109.4° |
| C3 | C4 | O4 | 105.5° | 109.5° |
| C3 | C4 | H4 | 104.3° | 109.4° |
| O3 | C3 | H3 | 116.6° | 109.5° |
| C3 | O3 | C17 | 120.8° | 120.0° |
| C5 | C4 | O4 | 109.9° | 109.5° |
| C5 | C4 | H4 | 99.4° | 109.5° |
| C4 | C5 | C6 | 117.2° | 109.5° |
| C4 | C5 | O1A | 108.5° | 109.5° |
| C4 | C5 | H5 | 104.3° | 109.5° |
| O4 | C4 | H4 | 116.9° | 109.5° |
| C4 | O4 | C19 | 105.1° | 106.8° |
| C6 | C5 | O1A | 108.1° | 109.5° |
| C6 | C5 | H5 | 104.8° | 109.5° |
| C5 | C6 | C7 | 121.5° | 109.5° |
| C5 | C6 | H6 | 91.7° | 109.5° |
| O1A | C5 | H5 | 114.1° | 109.5° |
| C5 | O1A | C1A | 116.5° | 106.8° |
| C7 | C6 | H6 | 106.8° | 109.5° |
| C6 | C7 | C8 | 118.5° | 109.5° |
| C6 | C7 | H71 | 104.4° | 109.5° |
| C6 | C7 | H72 | 106.5° | 109.5° |
| C8 | C7 | H71 | 104.5° | 109.4° |
| C8 | C7 | H72 | 106.5° | 109.4° |
| C7 | C8 | C9 | 110.8° | 109.4° |
| C7 | C8 | C22 | 106.1° | 109.4° |
| C7 | C8 | H8 | 112.2° | 109.5° |
| H71 | C7 | H72 | 116.9° | 109.4° |
| C9 | C8 | C22 | 113.2° | 109.5° |
| C9 | C8 | H8 | 104.9° | 109.5° |
| C8 | C9 | C10 | 117.8° | 119.8° |
| C8 | C9 | O9 | 121.1° | 120.1° |
| C22 | C8 | H8 | 109.7° | 109.5° |
| C8 | C22 | H221 | 109.5° | 109.5° |
| C8 | C22 | H222 | 109.5° | 109.5° |
| C8 | C22 | H223 | 109.5° | 109.5° |
| C10 | C9 | O9 | 121.0° | 120.1° |
| C9 | C10 | C11 | 123.8° | 120.1° |
| C9 | C10 | H10 | 118.1° | 120.0° |
| C11 | C10 | H10 | 118.1° | 119.9° |
| C10 | C11 | C12 | 119.6° | 119.8° |
| C10 | C11 | H11 | 120.2° | 120.2° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | 124.3° | 117.7° |
| C11 | C12 | O12 | 113.6° | 117.8° |
| C11 | C12 | H12 | 91.5° | 115.7° |
| C13 | C12 | O12 | 60.2° | 57.6° |
| C13 | C12 | H12 | 130.5° | 117.8° |
| C12 | C13 | C14 | 121.5° | 117.8° |
| C12 | C13 | O12 | 57.9° | 57.6° |
| C12 | C13 | H13 | 135.0° | 117.7° |
| O12 | C12 | H12 | 139.7° | 117.8° |
| C12 | O12 | C13 | 62.0° | 64.8° |
| C14 | C13 | O12 | 119.3° | 117.9° |
| C14 | C13 | H13 | 89.5° | 115.7° |
| C13 | C14 | C15 | 109.5° | 109.4° |
| C13 | C14 | H141 | 109.4° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.5° |
| O12 | C13 | H13 | 136.9° | 117.8° |
| C15 | C14 | H141 | 109.5° | 109.5° |
| C15 | C14 | H142 | 109.5° | 109.4° |
| C14 | C15 | C16 | 110.3° | 109.5° |
| C14 | C15 | O15 | 106.3° | 109.5° |
| C14 | C15 | H15 | 110.2° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| C16 | C15 | O15 | 107.0° | 109.4° |
| C16 | C15 | H15 | 109.6° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| O15 | C15 | H15 | 113.4° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.4° | 109.5° |
| C2A | C1A | O1A | 111.4° | 109.4° |
| C2A | C1A | O5A | 111.7° | 109.7° |
| C2A | C1A | HC1A | 105.5° | 109.4° |
| C1A | C2A | C3A | 109.4° | 109.0° |
| C1A | C2A | O2A | 110.8° | 109.6° |
| C1A | C2A | HC2A | 109.2° | 109.6° |
| O1A | C1A | O5A | 105.8° | 109.4° |
| O1A | C1A | HC1A | 111.4° | 109.5° |
| O5A | C1A | HC1A | 111.1° | 109.4° |
| C1A | O5A | C5A | 110.1° | 107.6° |
| C3A | C2A | O2A | 111.0° | 109.5° |
| C3A | C2A | HC2A | 108.9° | 109.5° |
| C2A | C3A | C4A | 108.5° | 108.6° |
| C2A | C3A | N3A | 116.2° | 109.7° |
| C2A | C3A | HC3A | 104.0° | 109.7° |
| O2A | C2A | HC2A | 107.6° | 109.6° |
| C2A | O2A | HO2A | 109.5° | 106.8° |
| C4A | C3A | N3A | 103.7° | 109.6° |
| C4A | C3A | HC3A | 116.4° | 109.6° |
| C3A | C4A | C5A | 109.5° | 109.0° |
| C3A | C4A | O1B | 103.6° | 109.6° |
| C3A | C4A | HC4A | 115.0° | 109.5° |
| N3A | C3A | HC3A | 108.7° | 109.6° |
| C3A | N3A | C7A | 111.7° | 106.7° |
| C3A | N3A | C8A | 117.5° | 106.7° |
| C5A | C4A | O1B | 114.0° | 109.6° |
| C5A | C4A | HC4A | 104.7° | 109.5° |
| C4A | C5A | C6A | 113.8° | 109.4° |
| C4A | C5A | O5A | 107.3° | 109.8° |
| C4A | C5A | HC5A | 105.6° | 109.4° |
| O1B | C4A | HC4A | 110.5° | 109.6° |
| C4A | O1B | C1B | 109.3° | 106.8° |
| C6A | C5A | O5A | 100.4° | 109.5° |
| C6A | C5A | HC5A | 111.9° | 109.4° |
| C5A | C6A | H6A1 | 109.5° | 109.5° |
| C5A | C6A | H6A2 | 109.5° | 109.5° |
| C5A | C6A | H6A3 | 109.5° | 109.5° |
| O5A | C5A | HC5A | 118.0° | 109.4° |
| H6A1 | C6A | H6A2 | 109.5° | 109.5° |
| H6A1 | C6A | H6A3 | 109.4° | 109.5° |
| H6A2 | C6A | H6A3 | 109.5° | 109.4° |
| N3A | C7A | H7A1 | 109.5° | 109.5° |
| N3A | C7A | H7A2 | 109.5° | 109.5° |
| N3A | C7A | H7A3 | 109.5° | 109.4° |
| C7A | N3A | C8A | 107.9° | 106.7° |
| H7A1 | C7A | H7A2 | 109.5° | 109.4° |
| H7A1 | C7A | H7A3 | 109.5° | 109.5° |
| H7A2 | C7A | H7A3 | 109.4° | 109.5° |
| N3A | C8A | H8A1 | 109.4° | 109.5° |
| N3A | C8A | H8A2 | 109.5° | 109.4° |
| N3A | C8A | H8A3 | 109.5° | 109.5° |
| O4 | C19 | H191 | 109.4° | 109.5° |
| O4 | C19 | H192 | 109.4° | 109.5° |
| O4 | C19 | H193 | 109.5° | 109.5° |
| C2B | C1B | O1B | 105.6° | 109.5° |
| C2B | C1B | O5B | 110.4° | 109.8° |
| C2B | C1B | HC1B | 113.3° | 109.4° |
| C1B | C2B | C3B | 113.7° | 109.0° |
| C1B | C2B | H2B1 | 107.1° | 109.6° |
| C1B | C2B | H2B2 | 108.1° | 109.6° |
| O1B | C1B | O5B | 114.6° | 109.4° |
| O1B | C1B | HC1B | 109.0° | 109.4° |
| O5B | C1B | HC1B | 104.1° | 109.4° |
| C1B | O5B | C5B | 113.7° | 107.6° |
| C3B | C2B | H2B1 | 107.1° | 109.5° |
| C3B | C2B | H2B2 | 108.1° | 109.5° |
| C2B | C3B | C4B | 103.7° | 108.7° |
| C2B | C3B | C7B | 110.7° | 109.6° |
| C2B | C3B | O3B | 114.0° | 109.6° |
| H2B1 | C2B | H2B2 | 112.9° | 109.6° |
| C4B | C3B | C7B | 109.3° | 109.6° |
| C4B | C3B | O3B | 107.4° | 109.8° |
| C3B | C4B | C5B | 115.6° | 109.0° |
| C3B | C4B | O4B | 109.4° | 109.6° |
| C3B | C4B | HC4B | 105.6° | 109.6° |
| C7B | C3B | O3B | 111.4° | 109.6° |
| C3B | C7B | H7B1 | 109.5° | 109.5° |
| C3B | C7B | H7B2 | 109.5° | 109.4° |
| C3B | C7B | H7B3 | 109.5° | 109.5° |
| C3B | O3B | HO3B | 109.5° | 106.9° |
| C5B | C4B | O4B | 110.3° | 109.6° |
| C5B | C4B | HC4B | 104.5° | 109.6° |
| C4B | C5B | C6B | 113.3° | 109.4° |
| C4B | C5B | O5B | 106.3° | 109.7° |
| C4B | C5B | HC5B | 107.8° | 109.4° |
| O4B | C4B | HC4B | 111.3° | 109.6° |
| C4B | O4B | C1C | 117.0° | 120.0° |
| C6B | C5B | O5B | 105.4° | 109.3° |
| C6B | C5B | HC5B | 108.7° | 109.5° |
| C5B | C6B | H6B1 | 109.5° | 109.4° |
| C5B | C6B | H6B2 | 109.5° | 109.5° |
| C5B | C6B | H6B3 | 109.5° | 109.5° |
| O5B | C5B | HC5B | 115.4° | 109.5° |
| H6B1 | C6B | H6B2 | 109.5° | 109.4° |
| H6B1 | C6B | H6B3 | 109.4° | 109.4° |
| H6B2 | C6B | H6B3 | 109.5° | 109.6° |
| H7B1 | C7B | H7B2 | 109.5° | 109.4° |
| H7B1 | C7B | H7B3 | 109.4° | 109.5° |
| H7B2 | C7B | H7B3 | 109.5° | 109.5° |
| O4B | C1C | C2C | 106.4° | 120.0° |
| O4B | C1C | O1C | 130.7° | 120.0° |
| C2C | C1C | O1C | 122.8° | 120.0° |
| C1C | C2C | C3C | 107.8° | 109.5° |
| C1C | C2C | H2C1 | 110.4° | 109.4° |
| C1C | C2C | H2C2 | 110.1° | 109.5° |
| C3C | C2C | H2C1 | 110.4° | 109.5° |
| C3C | C2C | H2C2 | 110.0° | 109.5° |
| C2C | C3C | C4C | 107.0° | 109.5° |
| C2C | C3C | C5C | 112.5° | 109.5° |
| C2C | C3C | HC3C | 108.8° | 109.5° |
| H2C1 | C2C | H2C2 | 108.1° | 109.4° |
| C4C | C3C | C5C | 108.6° | 109.5° |
| C4C | C3C | HC3C | 112.7° | 109.5° |
| C3C | C4C | H4C1 | 109.5° | 109.5° |
| C3C | C4C | H4C2 | 109.5° | 109.5° |
| C3C | C4C | H4C3 | 109.5° | 109.4° |
| C5C | C3C | HC3C | 107.3° | 109.5° |
| C3C | C5C | H5C1 | 109.4° | 109.5° |
| C3C | C5C | H5C2 | 109.5° | 109.5° |
| C3C | C5C | H5C3 | 109.5° | 109.5° |
| H4C1 | C4C | H4C2 | 109.5° | 109.5° |
| H4C1 | C4C | H4C3 | 109.5° | 109.5° |
| H4C2 | C4C | H4C3 | 109.4° | 109.4° |
| H5C1 | C5C | H5C2 | 109.5° | 109.4° |
| H5C1 | C5C | H5C3 | 109.5° | 109.5° |
| H5C2 | C5C | H5C3 | 109.4° | 109.5° |
| C18 | C17 | O3 | 114.0° | 120.0° |
| C18 | C17 | O17 | 129.6° | 120.0° |
| C17 | C18 | H181 | 109.4° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| O3 | C17 | O17 | 116.3° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H8A1 | C8A | H8A2 | 109.5° | 109.5° |
| H8A1 | C8A | H8A3 | 109.5° | 109.5° |
| H8A2 | C8A | H8A3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C6 | H201 | 120.8° | 120.0° |
| C21 | C20 | C6 | H202 | 120.0° | 120.0° |
| C21 | C20 | H201 | H202 | 120.6° | 119.9° |
| C20 | C21 | O21 | H21 | 180.0° | 179.9° |
| C21 | C20 | C6 | C5 | 58.5° | 66.8° |
| C21 | C20 | C6 | C7 | 162.3° | 53.2° |
| C21 | C20 | C6 | H6 | 46.0° | 173.2° |
| C6 | C20 | H201 | H202 | 120.6° | 120.0° |
| C6 | C20 | C21 | O21 | 45.5° | 152.8° |
| C6 | C20 | C21 | H21 | 134.5° | 27.2° |
| C20 | C6 | C5 | C4 | 164.1° | 27.4° |
| C20 | C6 | C5 | C7 | 132.4° | 120.0° |
| C20 | C6 | C5 | H6 | 116.6° | 120.0° |
| C20 | C6 | C5 | O1A | 72.9° | 147.3° |
| C20 | C6 | C5 | H5 | 49.1° | 92.6° |
| C20 | C6 | C7 | H6 | 120.2° | 120.0° |
| C20 | C6 | C7 | C8 | 53.5° | 68.2° |
| C20 | C6 | C7 | H71 | 169.2° | 171.7° |
| C20 | C6 | C7 | H72 | 66.5° | 51.8° |
| H201 | C20 | C21 | O21 | 166.3° | 32.8° |
| H201 | C20 | C21 | H21 | 13.7° | 147.2° |
| H201 | C20 | C6 | C5 | 62.3° | 173.2° |
| H201 | C20 | C6 | C7 | 76.9° | 66.8° |
| H201 | C20 | C6 | H6 | 166.8° | 53.2° |
| H202 | C20 | C21 | O21 | 74.5° | 87.2° |
| H202 | C20 | C21 | H21 | 105.5° | 92.9° |
| H202 | C20 | C6 | C5 | 178.5° | 53.2° |
| H202 | C20 | C6 | C7 | 42.3° | 173.2° |
| H202 | C20 | C6 | H6 | 74.0° | 66.8° |
| C2 | C1 | O1 | O15 | 174.3° | 179.9° |
| C1 | C2 | C3 | H21A | 115.3° | 119.9° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21A | H22 | 117.2° | 120.0° |
| C1 | C2 | C3 | C4 | 178.4° | 144.0° |
| C1 | C2 | C3 | O3 | 54.6° | 96.1° |
| C1 | C2 | C3 | H3 | 67.5° | 23.9° |
| C2 | C1 | O15 | C15 | 173.4° | 179.9° |
| O1 | C1 | C2 | C3 | 4.9° | 59.4° |
| O1 | C1 | C2 | H21A | 120.2° | 179.4° |
| O1 | C1 | C2 | H22 | 115.1° | 60.6° |
| O1 | C1 | O15 | C15 | 1.7° | 0.0° |
| O15 | C1 | C2 | C3 | 169.7° | 120.6° |
| O15 | C1 | C2 | H21A | 54.4° | 0.7° |
| O15 | C1 | C2 | H22 | 70.3° | 119.3° |
| C1 | O15 | C15 | C14 | 111.0° | 168.3° |
| C1 | O15 | C15 | C16 | 131.1° | 71.6° |
| C1 | O15 | C15 | H15 | 10.2° | 48.3° |
| C3 | C2 | H21A | H22 | 117.2° | 120.0° |
| C2 | C3 | C4 | O3 | 128.4° | 119.9° |
| C2 | C3 | C4 | H3 | 107.9° | 120.0° |
| C2 | C3 | O3 | H3 | 109.4° | 120.0° |
| C2 | C3 | C4 | C5 | 146.6° | 132.6° |
| C2 | C3 | C4 | O4 | 87.8° | 107.4° |
| C2 | C3 | C4 | H4 | 36.0° | 12.6° |
| C2 | C3 | O3 | C17 | 113.4° | 90.0° |
| H21A | C2 | C3 | C4 | 66.4° | 24.0° |
| H21A | C2 | C3 | O3 | 169.9° | 144.0° |
| H21A | C2 | C3 | H3 | 47.8° | 96.0° |
| H22 | C2 | C3 | C4 | 58.3° | 96.0° |
| H22 | C2 | C3 | O3 | 65.4° | 23.9° |
| H22 | C2 | C3 | H3 | 172.5° | 143.9° |
| C4 | C3 | O3 | H3 | 117.3° | 120.0° |
| C3 | C4 | C5 | O4 | 123.6° | 120.0° |
| C3 | C4 | C5 | H4 | 113.2° | 119.9° |
| C3 | C4 | O4 | H4 | 115.4° | 119.9° |
| C3 | C4 | C5 | C6 | 54.3° | 105.0° |
| C3 | C4 | C5 | O1A | 177.0° | 135.0° |
| C3 | C4 | C5 | H5 | 61.0° | 15.0° |
| C3 | C4 | O4 | C19 | 109.5° | 90.0° |
| C4 | C3 | O3 | C17 | 113.3° | 150.0° |
| O3 | C3 | C4 | C5 | 85.0° | 107.5° |
| O3 | C3 | C4 | O4 | 40.6° | 12.5° |
| O3 | C3 | C4 | H4 | 164.4° | 132.5° |
| C3 | O3 | C17 | C18 | 179.7° | 180.0° |
| C3 | O3 | C17 | O17 | 1.8° | 0.0° |
| H3 | C3 | C4 | C5 | 38.6° | 12.5° |
| H3 | C3 | C4 | O4 | 164.3° | 132.5° |
| H3 | C3 | C4 | H4 | 71.9° | 107.5° |
| H3 | C3 | O3 | C17 | 4.0° | 30.0° |
| C5 | C4 | O4 | H4 | 112.2° | 120.1° |
| C4 | C5 | C6 | O1A | 122.9° | 120.0° |
| C4 | C5 | C6 | H5 | 115.0° | 120.0° |
| C4 | C5 | O1A | H5 | 115.8° | 120.0° |
| C4 | C5 | C6 | C7 | 63.4° | 147.3° |
| C4 | C5 | C6 | H6 | 47.5° | 92.6° |
| C4 | C5 | O1A | C1A | 98.3° | 90.0° |
| C5 | C4 | O4 | C19 | 118.1° | 150.0° |
| O4 | C4 | C5 | C6 | 177.9° | 135.0° |
| O4 | C4 | C5 | O1A | 59.4° | 15.0° |
| O4 | C4 | C5 | H5 | 62.6° | 105.0° |
| C4 | O4 | C19 | H191 | 13.6° | 180.0° |
| C4 | O4 | C19 | H192 | 106.5° | 60.0° |
| C4 | O4 | C19 | H193 | 133.6° | 60.0° |
| H4 | C4 | C5 | C6 | 58.8° | 14.9° |
| H4 | C4 | C5 | O1A | 63.9° | 105.1° |
| H4 | C4 | C5 | H5 | 174.1° | 135.0° |
| H4 | C4 | O4 | C19 | 5.9° | 29.9° |
| C6 | C5 | O1A | H5 | 116.1° | 120.0° |
| C5 | C6 | C7 | H6 | 102.8° | 120.0° |
| C5 | C6 | C7 | C8 | 169.5° | 171.8° |
| C5 | C6 | C7 | H71 | 53.8° | 51.8° |
| C5 | C6 | C7 | H72 | 70.5° | 68.2° |
| C6 | C5 | O1A | C1A | 133.6° | 150.0° |
| O1A | C5 | C6 | C7 | 59.5° | 92.7° |
| O1A | C5 | C6 | H6 | 170.5° | 27.4° |
| C5 | O1A | C1A | C2A | 178.7° | 174.9° |
| C5 | O1A | C1A | O5A | 57.2° | 64.9° |
| C5 | O1A | C1A | HC1A | 63.7° | 55.0° |
| H5 | C5 | C6 | C7 | 178.5° | 27.3° |
| H5 | C5 | C6 | H6 | 67.5° | 147.4° |
| H5 | C5 | O1A | C1A | 17.5° | 30.0° |
| C6 | C7 | C8 | H71 | 115.7° | 120.0° |
| C6 | C7 | C8 | H72 | 120.0° | 120.0° |
| C6 | C7 | H71 | H72 | 117.4° | 120.0° |
| C6 | C7 | C8 | C9 | 54.8° | 116.4° |
| C6 | C7 | C8 | C22 | 178.1° | 3.6° |
| C6 | C7 | C8 | H8 | 62.1° | 123.6° |
| H6 | C6 | C7 | C8 | 66.7° | 51.8° |
| H6 | C6 | C7 | H71 | 49.0° | 68.3° |
| H6 | C6 | C7 | H72 | 173.3° | 171.8° |
| C8 | C7 | H71 | H72 | 117.4° | 119.9° |
| C7 | C8 | C9 | C22 | 119.1° | 119.9° |
| C7 | C8 | C9 | H8 | 121.3° | 120.0° |
| C7 | C8 | C22 | H8 | 121.4° | 120.0° |
| C7 | C8 | C9 | C10 | 63.9° | 64.9° |
| C7 | C8 | C9 | O9 | 112.1° | 115.1° |
| C7 | C8 | C22 | H221 | 128.4° | 151.1° |
| C7 | C8 | C22 | H222 | 111.6° | 31.2° |
| C7 | C8 | C22 | H223 | 8.4° | 88.9° |
| H71 | C7 | C8 | C9 | 60.9° | 123.6° |
| H71 | C7 | C8 | C22 | 62.4° | 116.4° |
| H71 | C7 | C8 | H8 | 177.7° | 3.6° |
| H72 | C7 | C8 | C9 | 174.8° | 3.7° |
| H72 | C7 | C8 | C22 | 61.9° | 123.6° |
| H72 | C7 | C8 | H8 | 57.9° | 116.3° |
| C9 | C8 | C22 | H8 | 116.8° | 120.1° |
| C8 | C9 | C10 | O9 | 176.0° | 180.0° |
| C8 | C9 | C10 | C11 | 177.0° | 179.3° |
| C8 | C9 | C10 | H10 | 3.0° | 0.7° |
| C9 | C8 | C22 | H221 | 109.8° | 89.0° |
| C9 | C8 | C22 | H222 | 10.2° | 151.1° |
| C9 | C8 | C22 | H223 | 130.2° | 31.0° |
| C22 | C8 | C9 | C10 | 55.2° | 55.0° |
| C22 | C8 | C9 | O9 | 128.8° | 125.0° |
| C8 | C22 | H221 | H222 | 120.0° | 120.0° |
| C8 | C22 | H221 | H223 | 120.0° | 120.0° |
| C8 | C22 | H222 | H223 | 120.0° | 120.1° |
| H8 | C8 | C9 | C10 | 174.8° | 175.1° |
| H8 | C8 | C9 | O9 | 9.2° | 4.9° |
| H8 | C8 | C22 | H221 | 7.0° | 31.1° |
| H8 | C8 | C22 | H222 | 127.0° | 88.8° |
| H8 | C8 | C22 | H223 | 113.0° | 151.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 174.9° | 179.9° |
| C9 | C10 | C11 | H11 | 5.1° | 0.1° |
| O9 | C9 | C10 | C11 | 1.0° | 0.7° |
| O9 | C9 | C10 | H10 | 179.0° | 179.2° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 148.2° | 82.9° |
| C10 | C11 | C12 | O12 | 142.8° | 148.9° |
| C10 | C11 | C12 | H12 | 4.7° | 64.0° |
| H10 | C10 | C11 | C12 | 5.1° | 0.2° |
| H10 | C10 | C11 | H11 | 174.9° | 179.8° |
| C11 | C12 | C13 | O12 | 99.7° | 106.9° |
| C11 | C12 | C13 | H12 | 128.5° | 146.2° |
| C11 | C12 | O12 | H12 | 124.0° | 146.4° |
| C11 | C12 | C13 | C14 | 153.2° | 146.2° |
| C11 | C12 | C13 | H13 | 26.5° | 0.1° |
| H11 | C11 | C12 | C13 | 31.8° | 97.1° |
| H11 | C11 | C12 | O12 | 37.2° | 31.1° |
| H11 | C11 | C12 | H12 | 175.3° | 116.0° |
| C13 | C12 | O12 | H12 | 118.8° | 106.8° |
| C12 | C13 | C14 | O12 | 68.2° | 66.0° |
| C12 | C13 | C14 | H13 | 145.5° | 146.9° |
| C12 | C13 | O12 | H13 | 123.5° | 106.8° |
| C12 | C13 | C14 | C15 | 103.9° | 134.4° |
| C12 | C13 | C14 | H141 | 16.1° | 14.4° |
| C12 | C13 | C14 | H142 | 136.1° | 105.7° |
| H12 | C12 | C13 | C14 | 24.7° | 0.0° |
| H12 | C12 | C13 | H13 | 102.0° | 146.2° |
| C14 | C13 | O12 | H13 | 125.8° | 146.4° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 175.3° | 155.0° |
| C13 | C14 | C15 | O15 | 69.1° | 85.0° |
| C13 | C14 | C15 | H15 | 54.1° | 34.9° |
| O12 | C13 | C14 | C15 | 172.1° | 159.6° |
| O12 | C13 | C14 | H141 | 52.1° | 80.4° |
| O12 | C13 | C14 | H142 | 67.9° | 39.6° |
| H13 | C13 | C14 | C15 | 41.6° | 12.5° |
| H13 | C13 | C14 | H141 | 161.6° | 132.5° |
| H13 | C13 | C14 | H142 | 78.4° | 107.5° |
| C15 | C14 | H141 | H142 | 120.0° | 120.0° |
| C14 | C15 | C16 | O15 | 115.2° | 120.0° |
| C14 | C15 | C16 | H15 | 121.5° | 120.1° |
| C14 | C15 | O15 | H15 | 121.3° | 120.0° |
| C14 | C15 | C16 | H161 | 28.1° | 180.0° |
| C14 | C15 | C16 | H162 | 91.9° | 60.0° |
| C14 | C15 | C16 | H163 | 148.1° | 60.0° |
| H141 | C14 | C15 | C16 | 64.8° | 85.0° |
| H141 | C14 | C15 | O15 | 50.9° | 35.0° |
| H141 | C14 | C15 | H15 | 174.1° | 155.0° |
| H142 | C14 | C15 | C16 | 55.3° | 35.1° |
| H142 | C14 | C15 | O15 | 170.9° | 155.0° |
| H142 | C14 | C15 | H15 | 65.8° | 85.0° |
| C16 | C15 | O15 | H15 | 120.9° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| O15 | C15 | C16 | H161 | 87.1° | 60.0° |
| O15 | C15 | C16 | H162 | 152.9° | 180.0° |
| O15 | C15 | C16 | H163 | 32.9° | 60.0° |
| H15 | C15 | C16 | H161 | 149.7° | 59.9° |
| H15 | C15 | C16 | H162 | 29.6° | 60.1° |
| H15 | C15 | C16 | H163 | 90.4° | 179.9° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| C2A | C1A | O1A | O5A | 121.6° | 120.2° |
| C2A | C1A | O1A | HC1A | 117.5° | 119.8° |
| C2A | C1A | O5A | HC1A | 117.5° | 120.0° |
| C1A | C2A | C3A | O2A | 122.5° | 119.8° |
| C1A | C2A | C3A | HC2A | 119.3° | 120.0° |
| C1A | C2A | O2A | HC2A | 119.2° | 120.3° |
| C1A | C2A | C3A | C4A | 51.7° | 53.8° |
| C1A | C2A | C3A | N3A | 168.0° | 173.6° |
| C1A | C2A | C3A | HC3A | 72.7° | 65.9° |
| C2A | C1A | O5A | C5A | 64.0° | 67.6° |
| C1A | C2A | O2A | HO2A | 137.1° | 60.5° |
| O1A | C1A | O5A | HC1A | 121.1° | 119.9° |
| O1A | C1A | C2A | C3A | 171.7° | 178.6° |
| O1A | C1A | C2A | O2A | 65.6° | 58.8° |
| O1A | C1A | C2A | HC2A | 52.6° | 61.5° |
| O1A | C1A | O5A | C5A | 174.6° | 172.3° |
| O5A | C1A | C2A | C3A | 53.6° | 61.4° |
| O5A | C1A | C2A | O2A | 176.3° | 178.8° |
| O5A | C1A | C2A | HC2A | 65.5° | 58.5° |
| C1A | O5A | C5A | C4A | 66.9° | 67.6° |
| C1A | O5A | C5A | C6A | 174.0° | 172.4° |
| C1A | O5A | C5A | HC5A | 52.1° | 52.5° |
| HC1A | C1A | C2A | C3A | 67.2° | 58.7° |
| HC1A | C1A | C2A | O2A | 55.4° | 61.1° |
| HC1A | C1A | C2A | HC2A | 173.7° | 178.6° |
| HC1A | C1A | O5A | C5A | 53.5° | 52.4° |
| C3A | C2A | O2A | HC2A | 119.0° | 120.2° |
| C2A | C3A | C4A | N3A | 124.1° | 119.9° |
| C2A | C3A | C4A | HC3A | 116.7° | 119.8° |
| C2A | C3A | N3A | HC3A | 116.7° | 120.5° |
| C2A | C3A | C4A | C5A | 56.7° | 53.7° |
| C2A | C3A | C4A | O1B | 178.7° | 173.7° |
| C2A | C3A | C4A | HC4A | 60.7° | 66.0° |
| C2A | C3A | N3A | C7A | 60.8° | 74.3° |
| C3A | C2A | O2A | HO2A | 15.4° | 180.0° |
| C2A | C3A | N3A | C8A | 64.7° | 39.5° |
| O2A | C2A | C3A | C4A | 174.2° | 173.7° |
| O2A | C2A | C3A | N3A | 69.5° | 66.5° |
| O2A | C2A | C3A | HC3A | 49.8° | 53.9° |
| HC2A | C2A | C3A | C4A | 67.6° | 66.1° |
| HC2A | C2A | C3A | N3A | 48.7° | 53.7° |
| HC2A | C2A | C3A | HC3A | 168.0° | 174.1° |
| HC2A | C2A | O2A | HO2A | 103.7° | 59.8° |
| C4A | C3A | N3A | HC3A | 124.4° | 120.3° |
| C3A | C4A | C5A | O1B | 115.5° | 120.0° |
| C3A | C4A | C5A | HC4A | 123.7° | 119.8° |
| C3A | C4A | O1B | HC4A | 123.6° | 120.2° |
| C3A | C4A | C5A | C6A | 176.0° | 178.7° |
| C3A | C4A | C5A | O5A | 65.9° | 61.2° |
| C3A | C4A | C5A | HC5A | 60.8° | 58.9° |
| C4A | C3A | N3A | C7A | 179.7° | 166.5° |
| C4A | C3A | N3A | C8A | 54.2° | 79.7° |
| C3A | C4A | O1B | C1B | 148.1° | 137.6° |
| N3A | C3A | C4A | C5A | 179.2° | 173.6° |
| N3A | C3A | C4A | O1B | 57.2° | 66.4° |
| N3A | C3A | C4A | HC4A | 63.4° | 53.8° |
| C3A | N3A | C7A | C8A | 130.6° | 113.8° |
| C3A | N3A | C7A | H7A1 | 97.6° | 168.9° |
| C3A | N3A | C7A | H7A2 | 22.4° | 48.9° |
| C3A | N3A | C7A | H7A3 | 142.4° | 71.1° |
| C3A | N3A | C8A | H8A1 | 80.7° | 52.0° |
| C3A | N3A | C8A | H8A2 | 39.3° | 172.0° |
| C3A | N3A | C8A | H8A3 | 159.3° | 68.1° |
| HC3A | C3A | C4A | C5A | 60.0° | 66.1° |
| HC3A | C3A | C4A | O1B | 62.0° | 53.9° |
| HC3A | C3A | C4A | HC4A | 177.4° | 174.1° |
| HC3A | C3A | N3A | C7A | 56.0° | 46.2° |
| HC3A | C3A | N3A | C8A | 178.6° | 160.0° |
| C5A | C4A | O1B | HC4A | 117.5° | 120.2° |
| C4A | C5A | C6A | O5A | 114.3° | 120.3° |
| C4A | C5A | C6A | HC5A | 119.7° | 119.8° |
| C4A | C5A | O5A | HC5A | 119.0° | 120.1° |
| C4A | C5A | C6A | H6A1 | 19.6° | 174.4° |
| C4A | C5A | C6A | H6A2 | 100.5° | 65.6° |
| C4A | C5A | C6A | H6A3 | 139.5° | 54.4° |
| C5A | C4A | O1B | C1B | 93.0° | 102.8° |
| O1B | C4A | C5A | C6A | 68.5° | 58.7° |
| O1B | C4A | C5A | O5A | 178.7° | 178.8° |
| O1B | C4A | C5A | HC5A | 54.7° | 61.1° |
| C4A | O1B | C1B | C2B | 124.5° | 162.9° |
| C4A | O1B | C1B | O5B | 113.8° | 76.8° |
| C4A | O1B | C1B | HC1B | 2.4° | 43.0° |
| HC4A | C4A | C5A | C6A | 52.3° | 61.5° |
| HC4A | C4A | C5A | O5A | 57.8° | 58.6° |
| HC4A | C4A | C5A | HC5A | 175.5° | 178.7° |
| HC4A | C4A | O1B | C1B | 24.5° | 17.3° |
| C6A | C5A | O5A | HC5A | 121.9° | 119.8° |
| C5A | C6A | H6A1 | H6A2 | 120.0° | 120.0° |
| C5A | C6A | H6A1 | H6A3 | 120.0° | 120.0° |
| C5A | C6A | H6A2 | H6A3 | 120.0° | 120.0° |
| O5A | C5A | C6A | H6A1 | 94.7° | 54.0° |
| O5A | C5A | C6A | H6A2 | 145.3° | 174.1° |
| O5A | C5A | C6A | H6A3 | 25.3° | 66.0° |
| HC5A | C5A | C6A | H6A1 | 139.2° | 65.8° |
| HC5A | C5A | C6A | H6A2 | 19.2° | 54.2° |
| HC5A | C5A | C6A | H6A3 | 100.8° | 174.2° |
| H6A1 | C6A | H6A2 | H6A3 | 120.0° | 120.0° |
| N3A | C7A | H7A1 | H7A2 | 120.0° | 120.0° |
| N3A | C7A | H7A1 | H7A3 | 120.0° | 120.0° |
| N3A | C7A | H7A2 | H7A3 | 120.0° | 120.0° |
| C7A | N3A | C8A | H8A1 | 152.0° | 165.8° |
| C7A | N3A | C8A | H8A2 | 88.0° | 74.2° |
| C7A | N3A | C8A | H8A3 | 32.0° | 45.7° |
| H7A1 | C7A | H7A2 | H7A3 | 120.0° | 120.0° |
| H7A1 | C7A | N3A | C8A | 33.0° | 77.3° |
| H7A2 | C7A | N3A | C8A | 153.0° | 162.7° |
| H7A3 | C7A | N3A | C8A | 87.0° | 42.7° |
| N3A | C8A | H8A1 | H8A2 | 120.0° | 120.0° |
| N3A | C8A | H8A1 | H8A3 | 120.0° | 120.1° |
| N3A | C8A | H8A2 | H8A3 | 120.0° | 120.0° |
| O4 | C19 | H191 | H192 | 120.0° | 120.0° |
| O4 | C19 | H191 | H193 | 120.0° | 120.1° |
| O4 | C19 | H192 | H193 | 120.0° | 120.0° |
| C2B | C1B | O1B | O5B | 121.7° | 120.3° |
| C2B | C1B | O1B | HC1B | 122.1° | 119.8° |
| C2B | C1B | O5B | HC1B | 121.9° | 120.0° |
| C1B | C2B | C3B | H2B1 | 118.1° | 119.9° |
| C1B | C2B | C3B | H2B2 | 120.0° | 119.9° |
| C1B | C2B | H2B1 | H2B2 | 118.8° | 120.3° |
| C1B | C2B | C3B | C4B | 56.4° | 53.8° |
| C1B | C2B | C3B | C7B | 173.5° | 173.5° |
| C1B | C2B | C3B | O3B | 60.0° | 66.2° |
| C2B | C1B | O5B | C5B | 57.1° | 67.7° |
| O1B | C1B | O5B | HC1B | 119.0° | 119.9° |
| O1B | C1B | C2B | C3B | 66.4° | 58.8° |
| O1B | C1B | C2B | H2B1 | 51.8° | 178.7° |
| O1B | C1B | C2B | H2B2 | 173.6° | 61.0° |
| O1B | C1B | O5B | C5B | 62.0° | 52.4° |
| O5B | C1B | C2B | C3B | 58.0° | 61.3° |
| O5B | C1B | C2B | H2B1 | 176.2° | 58.6° |
| O5B | C1B | C2B | H2B2 | 62.0° | 178.9° |
| C1B | O5B | C5B | C4B | 55.4° | 67.7° |
| C1B | O5B | C5B | C6B | 176.0° | 172.3° |
| C1B | O5B | C5B | HC5B | 64.1° | 52.4° |
| HC1B | C1B | C2B | C3B | 174.4° | 178.7° |
| HC1B | C1B | C2B | H2B1 | 67.5° | 61.4° |
| HC1B | C1B | C2B | H2B2 | 54.4° | 58.9° |
| HC1B | C1B | O5B | C5B | 179.0° | 172.3° |
| C3B | C2B | H2B1 | H2B2 | 118.9° | 120.2° |
| C2B | C3B | C4B | C7B | 118.1° | 119.7° |
| C2B | C3B | C4B | O3B | 121.0° | 119.9° |
| C2B | C3B | C7B | O3B | 127.9° | 120.3° |
| C2B | C3B | C4B | C5B | 58.2° | 53.8° |
| C2B | C3B | C4B | O4B | 176.6° | 173.6° |
| C2B | C3B | C4B | HC4B | 56.7° | 66.1° |
| C2B | C3B | C7B | H7B1 | 120.5° | 60.1° |
| C2B | C3B | C7B | H7B2 | 119.5° | 180.0° |
| C2B | C3B | C7B | H7B3 | 0.5° | 60.0° |
| C2B | C3B | O3B | HO3B | 160.4° | 60.0° |
| H2B1 | C2B | C3B | C4B | 174.5° | 66.1° |
| H2B1 | C2B | C3B | C7B | 68.4° | 53.6° |
| H2B1 | C2B | C3B | O3B | 58.1° | 173.9° |
| H2B2 | C2B | C3B | C4B | 63.5° | 173.6° |
| H2B2 | C2B | C3B | C7B | 53.5° | 66.7° |
| H2B2 | C2B | C3B | O3B | 180.0° | 53.6° |
| C4B | C3B | C7B | O3B | 118.5° | 120.5° |
| C3B | C4B | C5B | O4B | 124.7° | 119.9° |
| C3B | C4B | C5B | HC4B | 115.5° | 119.9° |
| C3B | C4B | O4B | HC4B | 116.3° | 120.3° |
| C3B | C4B | C5B | C6B | 174.1° | 178.7° |
| C3B | C4B | C5B | O5B | 58.8° | 61.3° |
| C3B | C4B | C5B | HC5B | 65.6° | 58.8° |
| C4B | C3B | C7B | H7B1 | 6.9° | 179.2° |
| C4B | C3B | C7B | H7B2 | 126.9° | 60.9° |
| C4B | C3B | C7B | H7B3 | 113.1° | 59.1° |
| C4B | C3B | O3B | HO3B | 46.2° | 179.3° |
| C3B | C4B | O4B | C1C | 133.8° | 150.0° |
| C7B | C3B | C4B | C5B | 176.3° | 173.5° |
| C7B | C3B | C4B | O4B | 58.6° | 66.6° |
| C7B | C3B | C4B | HC4B | 61.3° | 53.6° |
| C3B | C7B | H7B1 | H7B2 | 120.0° | 119.9° |
| C3B | C7B | H7B1 | H7B3 | 120.0° | 120.1° |
| C3B | C7B | H7B2 | H7B3 | 120.0° | 120.0° |
| C7B | C3B | O3B | HO3B | 73.5° | 60.3° |
| O3B | C3B | C4B | C5B | 62.8° | 66.1° |
| O3B | C3B | C4B | O4B | 62.4° | 53.8° |
| O3B | C3B | C4B | HC4B | 177.7° | 174.0° |
| O3B | C3B | C7B | H7B1 | 111.6° | 60.3° |
| O3B | C3B | C7B | H7B2 | 8.4° | 59.6° |
| O3B | C3B | C7B | H7B3 | 128.4° | 179.6° |
| C5B | C4B | O4B | HC4B | 115.6° | 120.2° |
| C4B | C5B | C6B | O5B | 115.9° | 120.2° |
| C4B | C5B | C6B | HC5B | 119.8° | 119.9° |
| C4B | C5B | O5B | HC5B | 119.5° | 120.1° |
| C4B | C5B | C6B | H6B1 | 157.4° | 60.0° |
| C4B | C5B | C6B | H6B2 | 37.4° | 180.0° |
| C4B | C5B | C6B | H6B3 | 82.6° | 59.9° |
| C5B | C4B | O4B | C1C | 98.0° | 90.5° |
| O4B | C4B | C5B | C6B | 61.2° | 58.9° |
| O4B | C4B | C5B | O5B | 176.6° | 178.8° |
| O4B | C4B | C5B | HC5B | 59.1° | 61.1° |
| C4B | O4B | C1C | C2C | 172.4° | 180.0° |
| C4B | O4B | C1C | O1C | 10.3° | 0.0° |
| HC4B | C4B | C5B | C6B | 58.6° | 61.4° |
| HC4B | C4B | C5B | O5B | 56.8° | 58.6° |
| HC4B | C4B | C5B | HC5B | 178.9° | 178.7° |
| HC4B | C4B | O4B | C1C | 17.5° | 29.8° |
| C6B | C5B | O5B | HC5B | 119.9° | 119.9° |
| C5B | C6B | H6B1 | H6B2 | 120.0° | 120.0° |
| C5B | C6B | H6B1 | H6B3 | 120.0° | 120.0° |
| C5B | C6B | H6B2 | H6B3 | 120.0° | 120.1° |
| O5B | C5B | C6B | H6B1 | 86.7° | 179.8° |
| O5B | C5B | C6B | H6B2 | 153.3° | 59.8° |
| O5B | C5B | C6B | H6B3 | 33.3° | 60.3° |
| HC5B | C5B | C6B | H6B1 | 37.6° | 59.9° |
| HC5B | C5B | C6B | H6B2 | 82.4° | 60.1° |
| HC5B | C5B | C6B | H6B3 | 157.6° | 179.8° |
| H6B1 | C6B | H6B2 | H6B3 | 119.9° | 119.9° |
| H7B1 | C7B | H7B2 | H7B3 | 120.0° | 120.0° |
| O4B | C1C | C2C | O1C | 177.6° | 180.0° |
| O4B | C1C | C2C | C3C | 160.7° | 180.0° |
| O4B | C1C | C2C | H2C1 | 78.6° | 60.0° |
| O4B | C1C | C2C | H2C2 | 40.7° | 59.9° |
| C1C | C2C | C3C | H2C1 | 120.7° | 120.0° |
| C1C | C2C | C3C | H2C2 | 120.0° | 120.0° |
| C1C | C2C | H2C1 | H2C2 | 120.5° | 119.9° |
| C1C | C2C | C3C | C4C | 85.6° | 175.0° |
| C1C | C2C | C3C | C5C | 155.2° | 65.0° |
| C1C | C2C | C3C | HC3C | 36.4° | 55.0° |
| O1C | C1C | C2C | C3C | 16.9° | 0.0° |
| O1C | C1C | C2C | H2C1 | 103.8° | 120.0° |
| O1C | C1C | C2C | H2C2 | 136.9° | 120.0° |
| C3C | C2C | H2C1 | H2C2 | 120.4° | 120.1° |
| C2C | C3C | C4C | C5C | 121.6° | 120.0° |
| C2C | C3C | C4C | HC3C | 119.6° | 120.0° |
| C2C | C3C | C5C | HC3C | 119.7° | 120.0° |
| C2C | C3C | C4C | H4C1 | 135.9° | 60.0° |
| C2C | C3C | C4C | H4C2 | 15.9° | 180.0° |
| C2C | C3C | C4C | H4C3 | 104.1° | 60.0° |
| C2C | C3C | C5C | H5C1 | 143.4° | 60.0° |
| C2C | C3C | C5C | H5C2 | 23.4° | 60.0° |
| C2C | C3C | C5C | H5C3 | 96.5° | 180.0° |
| H2C1 | C2C | C3C | C4C | 35.0° | 55.0° |
| H2C1 | C2C | C3C | C5C | 84.1° | 175.0° |
| H2C1 | C2C | C3C | HC3C | 157.1° | 65.0° |
| H2C2 | C2C | C3C | C4C | 154.3° | 65.0° |
| H2C2 | C2C | C3C | C5C | 35.2° | 55.0° |
| H2C2 | C2C | C3C | HC3C | 83.6° | 175.0° |
| C4C | C3C | C5C | HC3C | 122.1° | 120.0° |
| C3C | C4C | H4C1 | H4C2 | 120.0° | 120.0° |
| C3C | C4C | H4C1 | H4C3 | 120.0° | 120.0° |
| C3C | C4C | H4C2 | H4C3 | 120.0° | 119.9° |
| C4C | C3C | C5C | H5C1 | 25.2° | 60.0° |
| C4C | C3C | C5C | H5C2 | 94.8° | 180.0° |
| C4C | C3C | C5C | H5C3 | 145.2° | 60.0° |
| C5C | C3C | C4C | H4C1 | 102.4° | 60.0° |
| C5C | C3C | C4C | H4C2 | 137.6° | 60.0° |
| C5C | C3C | C4C | H4C3 | 17.6° | 180.0° |
| C3C | C5C | H5C1 | H5C2 | 120.0° | 120.0° |
| C3C | C5C | H5C1 | H5C3 | 120.0° | 120.0° |
| C3C | C5C | H5C2 | H5C3 | 120.0° | 120.0° |
| HC3C | C3C | C4C | H4C1 | 16.3° | 180.0° |
| HC3C | C3C | C4C | H4C2 | 103.7° | 59.9° |
| HC3C | C3C | C4C | H4C3 | 136.3° | 60.0° |
| HC3C | C3C | C5C | H5C1 | 96.9° | NaN° |
| HC3C | C3C | C5C | H5C2 | 143.1° | 60.0° |
| HC3C | C3C | C5C | H5C3 | 23.1° | 60.0° |
| H4C1 | C4C | H4C2 | H4C3 | 120.0° | 120.0° |
| H5C1 | C5C | H5C2 | H5C3 | 120.0° | 120.0° |
| C18 | C17 | O3 | O17 | 178.4° | 180.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| O3 | C17 | C18 | H181 | 86.3° | 0.1° |
| O3 | C17 | C18 | H182 | 33.7° | 120.0° |
| O3 | C17 | C18 | H183 | 153.7° | 120.0° |
| O17 | C17 | C18 | H181 | 95.5° | 180.0° |
| O17 | C17 | C18 | H182 | 144.5° | 60.0° |
| O17 | C17 | C18 | H183 | 24.4° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H8A1 | C8A | H8A2 | H8A3 | 120.0° | 120.0° |
