SIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C41 | C40 | sing | 1.53Å | 1.51Å | |
| C40 | C44 | sing | 1.53Å | 1.50Å | |
| C40 | O39 | sing | 1.43Å | 1.46Å | |
| C40 | C42 | sing | 1.51Å | 1.52Å | |
| O34 | C33 | sing | 1.43Å | 1.46Å | |
| O39 | C38 | sing | 1.43Å | 1.43Å | |
| C42 | C43 | doub | 1.31Å | 1.32Å | |
| C35 | C33 | sing | 1.53Å | 1.48Å | |
| C35 | O36 | sing | 1.43Å | 1.45Å | |
| C35 | C37 | sing | 1.53Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.50Å | |
| C31 | O32 | sing | 1.43Å | 1.42Å | |
| C31 | C30 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.53Å | 1.50Å | |
| C37 | O45 | sing | 1.43Å | 1.49Å | |
| O45 | C30 | sing | 1.43Å | 1.46Å | |
| C30 | O29 | sing | 1.43Å | 1.42Å | |
| O07 | C05 | doub | 1.21Å | 1.19Å | |
| O29 | C28 | sing | 1.42Å | 1.40Å | |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C05 | O04 | sing | 1.34Å | 1.40Å | |
| O27 | C26 | sing | 1.43Å | 1.41Å | |
| C28 | C26 | sing | 1.51Å | 1.53Å | |
| C28 | C09 | sing | 1.51Å | 1.61Å | |
| O04 | C03 | sing | 1.45Å | 1.43Å | |
| C14 | C10 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C26 | C24 | sing | 1.50Å | 1.57Å | |
| C09 | C08 | doub | 1.31Å | 1.49Å | |
| C09 | C10 | sing | 1.50Å | 1.54Å | |
| C02 | C08 | sing | 1.50Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C08 | C13 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C10 | C15 | sing | 1.49Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.54Å | 1.61Å | |
| C11 | O12 | sing | 1.42Å | 1.35Å | |
| C24 | C17 | sing | 1.49Å | 1.56Å | |
| C15 | C16 | doub | 1.31Å | 1.50Å | |
| C17 | C16 | sing | 1.49Å | 1.58Å | |
| C17 | C18 | sing | 1.55Å | 1.41Å | |
| C16 | C20 | sing | 1.53Å | 1.60Å | |
| C18 | C19 | sing | 1.54Å | 1.66Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C21 | O22 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.38Å | |
| C23 | O22 | sing | 1.43Å | 1.40Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.11Å | 1.08Å | |
| C17 | H171 | sing | 1.13Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C18 | H182 | sing | 1.08Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.14Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.12Å | 1.10Å | |
| C28 | H281 | sing | 1.12Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| C43 | H432 | sing | 1.08Å | 1.08Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å | |
| O32 | H321 | sing | 0.97Å | 0.95Å | |
| O34 | H341 | sing | 0.97Å | 0.95Å | |
| O36 | H361 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | C40 | C44 | 109.0° | 109.5° |
| C41 | C40 | O39 | 105.1° | 109.5° |
| C41 | C40 | C42 | 108.4° | 109.5° |
| C40 | C41 | H411 | 109.5° | 109.5° |
| C40 | C41 | H412 | 109.5° | 109.5° |
| C40 | C41 | H413 | 109.4° | 109.5° |
| C44 | C40 | O39 | 112.7° | 109.4° |
| C44 | C40 | C42 | 115.1° | 109.5° |
| C40 | C44 | H443 | 109.5° | 109.5° |
| C40 | C44 | H441 | 109.5° | 109.4° |
| C40 | C44 | H442 | 109.5° | 109.5° |
| O39 | C40 | C42 | 105.9° | 109.5° |
| C40 | O39 | C38 | 115.7° | 114.0° |
| C40 | C42 | C43 | 123.9° | 120.0° |
| C40 | C42 | H421 | 118.0° | 120.0° |
| O34 | C33 | C35 | 105.7° | 109.6° |
| O34 | C33 | C31 | 108.7° | 109.5° |
| O34 | C33 | H331 | 110.4° | 109.5° |
| C33 | O34 | H341 | 109.5° | 114.0° |
| O39 | C38 | C37 | 106.9° | 109.4° |
| O39 | C38 | H381 | 110.1° | 109.5° |
| O39 | C38 | H382 | 110.1° | 109.5° |
| C43 | C42 | H421 | 118.1° | 120.0° |
| C42 | C43 | H431 | 120.0° | 120.0° |
| C42 | C43 | H432 | 120.0° | 120.0° |
| C33 | C35 | O36 | 110.2° | 109.5° |
| C33 | C35 | C37 | 113.4° | 109.1° |
| C35 | C33 | C31 | 112.1° | 109.1° |
| C35 | C33 | H331 | 110.0° | 109.6° |
| C33 | C35 | H351 | 109.3° | 109.5° |
| O36 | C35 | C37 | 105.4° | 109.6° |
| O36 | C35 | H351 | 109.7° | 109.6° |
| C35 | O36 | H361 | 109.5° | 114.1° |
| C35 | C37 | C38 | 112.2° | 109.4° |
| C35 | C37 | O45 | 109.8° | 109.4° |
| C37 | C35 | H351 | 108.8° | 109.6° |
| C35 | C37 | H371 | 108.3° | 109.5° |
| C33 | C31 | O32 | 114.2° | 109.5° |
| C33 | C31 | C30 | 108.2° | 109.1° |
| C33 | C31 | H311 | 108.7° | 109.5° |
| C31 | C33 | H331 | 109.8° | 109.5° |
| O32 | C31 | C30 | 107.6° | 109.5° |
| O32 | C31 | H311 | 109.7° | 109.6° |
| C31 | O32 | H321 | 109.5° | 114.0° |
| C31 | C30 | O45 | 110.1° | 109.4° |
| C31 | C30 | O29 | 108.7° | 109.5° |
| C31 | C30 | H301 | 108.7° | 109.5° |
| C30 | C31 | H311 | 108.2° | 109.5° |
| C38 | C37 | O45 | 109.2° | 109.5° |
| C38 | C37 | H371 | 108.5° | 109.5° |
| C37 | C38 | H381 | 110.1° | 109.5° |
| C37 | C38 | H382 | 110.1° | 109.5° |
| C37 | O45 | C30 | 113.9° | 114.1° |
| O45 | C37 | H371 | 108.7° | 109.5° |
| O45 | C30 | O29 | 109.3° | 109.5° |
| O45 | C30 | H301 | 109.7° | 109.5° |
| C30 | O29 | C28 | 111.0° | 114.0° |
| O29 | C30 | H301 | 110.4° | 109.5° |
| O07 | C05 | C06 | 121.7° | 120.0° |
| O07 | C05 | O04 | 120.3° | 120.0° |
| O29 | C28 | C26 | 115.4° | 117.0° |
| O29 | C28 | C09 | 105.6° | 114.3° |
| O29 | C28 | H281 | 110.5° | 106.3° |
| C06 | C05 | O04 | 117.9° | 120.0° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.5° |
| C05 | C06 | H061 | 109.4° | 109.5° |
| C05 | O04 | C03 | 117.3° | 117.0° |
| O27 | C26 | C28 | 104.4° | 111.5° |
| O27 | C26 | C24 | 107.3° | 111.4° |
| O27 | C26 | H261 | 110.4° | 104.7° |
| C26 | O27 | H271 | 109.5° | 114.0° |
| C26 | C28 | C09 | 108.6° | 101.2° |
| C28 | C26 | C24 | 117.8° | 114.7° |
| C28 | C26 | H261 | 108.6° | 106.8° |
| C26 | C28 | H281 | 108.7° | 108.5° |
| C28 | C09 | C08 | 120.8° | 124.0° |
| C28 | C09 | C10 | 130.0° | 126.9° |
| C09 | C28 | H281 | 107.7° | 109.2° |
| O04 | C03 | C02 | 103.5° | 109.5° |
| O04 | C03 | H032 | 110.9° | 109.5° |
| O04 | C03 | H031 | 110.9° | 109.5° |
| C14 | C10 | C09 | 110.7° | 114.7° |
| C14 | C10 | C11 | 109.8° | 107.9° |
| C14 | C10 | C15 | 105.8° | 113.4° |
| C10 | C14 | H141 | 109.5° | 109.4° |
| C10 | C14 | H142 | 109.5° | 109.5° |
| C10 | C14 | H143 | 109.5° | 109.5° |
| C03 | C02 | C08 | 106.1° | 109.4° |
| C03 | C02 | C01 | 111.7° | 109.5° |
| C03 | C02 | H021 | 109.5° | 109.5° |
| C02 | C03 | H032 | 110.9° | 109.5° |
| C02 | C03 | H031 | 110.9° | 109.5° |
| C26 | C24 | C25 | 114.0° | 111.5° |
| C26 | C24 | C17 | 107.0° | 118.0° |
| C26 | C24 | H241 | 106.7° | 104.3° |
| C24 | C26 | H261 | 108.2° | 106.9° |
| C08 | C09 | C10 | 109.1° | 109.0° |
| C09 | C08 | C02 | 127.1° | 125.9° |
| C09 | C08 | C13 | 106.9° | 110.5° |
| C09 | C10 | C11 | 105.0° | 104.5° |
| C09 | C10 | C15 | 114.4° | 108.2° |
| C08 | C02 | C01 | 110.4° | 109.5° |
| C02 | C08 | C13 | 125.9° | 123.6° |
| C08 | C02 | H021 | 109.3° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.7° | 109.5° |
| C08 | C13 | C11 | 105.0° | 105.0° |
| C08 | C13 | H132 | 110.6° | 109.9° |
| C08 | C13 | H131 | 110.6° | 110.3° |
| C11 | C10 | C15 | 111.1° | 107.5° |
| C10 | C11 | C13 | 102.0° | 98.4° |
| C10 | C11 | O12 | 114.7° | 111.2° |
| C10 | C11 | H111 | 109.0° | 110.9° |
| C10 | C15 | C16 | 126.9° | 128.1° |
| C10 | C15 | H151 | 116.5° | 116.0° |
| C25 | C24 | C17 | 114.8° | 113.3° |
| C25 | C24 | H241 | 107.1° | 102.9° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.4° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C13 | C11 | O12 | 110.6° | 110.5° |
| C13 | C11 | H111 | 108.2° | 111.9° |
| C11 | C13 | H132 | 110.6° | 109.9° |
| C11 | C13 | H131 | 110.6° | 110.3° |
| O12 | C11 | H111 | 111.8° | 113.1° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C24 | C17 | C16 | 113.8° | 130.8° |
| C24 | C17 | C18 | 116.0° | 111.4° |
| C24 | C17 | H171 | 108.3° | 105.9° |
| C17 | C24 | H241 | 106.8° | 104.9° |
| C15 | C16 | C17 | 132.8° | 134.7° |
| C15 | C16 | C20 | 118.9° | 120.1° |
| C16 | C15 | H151 | 116.5° | 115.9° |
| C16 | C17 | C18 | 100.3° | 97.5° |
| C17 | C16 | C20 | 108.3° | 105.2° |
| C16 | C17 | H171 | 107.9° | 105.3° |
| C17 | C18 | C19 | 107.3° | 101.2° |
| C18 | C17 | H171 | 110.2° | 102.7° |
| C17 | C18 | H181 | 110.0° | 110.6° |
| C17 | C18 | H182 | 110.0° | 110.1° |
| C16 | C20 | C21 | 108.1° | 111.5° |
| C16 | C20 | C19 | 105.1° | 102.3° |
| C16 | C20 | H201 | 108.7° | 109.9° |
| C18 | C19 | C20 | 102.1° | 106.3° |
| C19 | C18 | H181 | 110.0° | 110.0° |
| C19 | C18 | H182 | 110.0° | 111.0° |
| C18 | C19 | H192 | 111.3° | 109.9° |
| C18 | C19 | H191 | 111.3° | 109.8° |
| C20 | C21 | O22 | 105.1° | 109.5° |
| C21 | C20 | C19 | 113.5° | 109.8° |
| C21 | C20 | H201 | 109.4° | 111.5° |
| C20 | C21 | H212 | 110.5° | 109.5° |
| C20 | C21 | H211 | 110.5° | 109.5° |
| C21 | O22 | C23 | 112.2° | 114.0° |
| O22 | C21 | H212 | 110.6° | 109.5° |
| O22 | C21 | H211 | 110.5° | 109.4° |
| C20 | C19 | H192 | 111.3° | 110.2° |
| C20 | C19 | H191 | 111.3° | 109.9° |
| C19 | C20 | H201 | 111.9° | 111.5° |
| O22 | C23 | H232 | 109.5° | 109.4° |
| O22 | C23 | H231 | 109.4° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H062 | C06 | H063 | 109.4° | 109.4° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 111.3° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 113.2° |
| H192 | C19 | H191 | 109.5° | 110.7° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H253 | C25 | H252 | 109.5° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.4° | 109.4° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.5° | 109.5° |
| H431 | C43 | H432 | 120.0° | 119.9° |
| H443 | C44 | H441 | 109.5° | 109.5° |
| H443 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | C40 | C44 | O39 | 116.3° | 120.0° |
| C41 | C40 | C44 | C42 | 122.0° | 120.1° |
| C41 | C40 | O39 | C42 | 114.7° | 120.0° |
| C41 | C40 | O39 | C38 | 167.1° | 60.0° |
| C41 | C40 | C42 | C43 | 130.0° | 113.5° |
| C40 | C41 | H411 | H412 | 120.0° | 120.0° |
| C40 | C41 | H411 | H413 | 120.0° | 120.0° |
| C40 | C41 | H412 | H413 | 120.0° | 120.1° |
| C41 | C40 | C42 | H421 | 50.0° | 66.5° |
| C41 | C40 | C44 | H443 | 180.0° | 180.0° |
| C41 | C40 | C44 | H441 | 60.0° | 60.0° |
| C41 | C40 | C44 | H442 | 60.0° | 59.9° |
| C44 | C40 | O39 | C42 | 126.7° | 120.0° |
| C44 | C40 | O39 | C38 | 48.5° | 60.0° |
| C44 | C40 | C42 | C43 | 7.6° | 126.4° |
| C44 | C40 | C41 | H411 | 180.0° | 60.1° |
| C44 | C40 | C41 | H412 | 60.0° | 180.0° |
| C44 | C40 | C41 | H413 | 60.0° | 59.9° |
| C44 | C40 | C42 | H421 | 172.4° | 53.6° |
| C40 | C44 | H443 | H441 | 120.0° | 119.9° |
| C40 | C44 | H443 | H442 | 120.0° | 120.0° |
| C40 | C44 | H441 | H442 | 120.0° | 120.0° |
| O39 | C40 | C42 | C43 | 117.6° | 6.4° |
| C40 | O39 | C38 | C37 | 169.7° | 176.9° |
| C40 | O39 | C38 | H381 | 50.1° | 63.1° |
| C40 | O39 | C38 | H382 | 70.7° | 56.9° |
| O39 | C40 | C41 | H411 | 59.0° | 180.0° |
| O39 | C40 | C41 | H412 | 179.0° | 60.0° |
| O39 | C40 | C41 | H413 | 61.0° | 60.0° |
| O39 | C40 | C42 | H421 | 62.4° | 173.5° |
| O39 | C40 | C44 | H443 | 63.7° | 60.0° |
| O39 | C40 | C44 | H441 | 56.3° | 180.0° |
| O39 | C40 | C44 | H442 | 176.3° | 60.0° |
| C42 | C40 | O39 | C38 | 78.2° | 180.0° |
| C40 | C42 | C43 | H421 | 180.0° | 180.0° |
| C42 | C40 | C41 | H411 | 54.0° | 60.0° |
| C42 | C40 | C41 | H412 | 66.0° | 60.0° |
| C42 | C40 | C41 | H413 | 174.0° | 180.0° |
| C40 | C42 | C43 | H431 | 180.0° | 1.9° |
| C40 | C42 | C43 | H432 | 0.0° | 178.0° |
| C42 | C40 | C44 | H443 | 58.0° | 60.0° |
| C42 | C40 | C44 | H441 | 178.0° | 60.0° |
| C42 | C40 | C44 | H442 | 62.0° | 180.0° |
| O34 | C33 | C35 | C31 | 118.3° | 119.9° |
| O34 | C33 | C35 | H331 | 119.2° | 120.2° |
| O34 | C33 | C35 | O36 | 69.3° | 63.2° |
| O34 | C33 | C35 | C37 | 172.8° | 176.9° |
| O34 | C33 | C31 | H331 | 120.9° | 120.1° |
| O34 | C33 | C31 | O32 | 66.4° | 63.2° |
| O34 | C33 | C31 | C30 | 173.8° | 176.9° |
| O34 | C33 | C31 | H311 | 56.5° | 57.1° |
| O34 | C33 | C35 | H351 | 51.3° | 57.0° |
| O39 | C38 | C37 | C35 | 58.0° | 177.2° |
| O39 | C38 | C37 | H381 | 119.6° | 120.0° |
| O39 | C38 | C37 | H382 | 119.6° | 120.0° |
| O39 | C38 | C37 | O45 | 64.1° | 62.8° |
| O39 | C38 | C37 | H371 | 177.6° | 57.2° |
| O39 | C38 | H381 | H382 | 121.2° | 120.0° |
| C42 | C43 | H431 | H432 | 180.0° | 179.9° |
| C33 | C35 | O36 | C37 | 122.7° | 119.7° |
| C33 | C35 | O36 | H351 | 120.4° | 120.1° |
| C33 | C35 | C37 | H351 | 121.8° | 119.9° |
| C35 | C33 | C31 | H331 | 122.6° | 120.0° |
| C35 | C33 | C31 | O32 | 177.1° | 176.9° |
| C35 | C33 | C31 | C30 | 57.3° | 57.0° |
| C33 | C35 | C37 | C38 | 171.5° | 177.6° |
| C33 | C35 | C37 | O45 | 49.8° | 57.6° |
| C35 | C33 | C31 | H311 | 60.0° | 62.9° |
| C33 | C35 | C37 | H371 | 68.8° | 62.4° |
| C35 | C33 | O34 | H341 | 180.0° | 179.6° |
| C33 | C35 | O36 | H361 | 180.0° | 60.0° |
| O36 | C35 | C37 | H351 | 117.5° | 120.2° |
| O36 | C35 | C33 | C31 | 172.4° | 176.9° |
| O36 | C35 | C37 | C38 | 67.9° | 62.5° |
| O36 | C35 | C37 | O45 | 170.4° | 177.5° |
| O36 | C35 | C33 | H331 | 49.9° | 57.0° |
| O36 | C35 | C37 | H371 | 51.9° | 57.5° |
| C37 | C35 | C33 | C31 | 54.5° | 57.0° |
| C35 | C37 | C38 | O45 | 122.0° | 119.9° |
| C35 | C37 | C38 | H371 | 119.7° | 120.0° |
| C35 | C37 | O45 | H371 | 118.3° | 120.0° |
| C35 | C37 | O45 | C30 | 52.7° | 61.1° |
| C37 | C35 | C33 | H331 | 68.0° | 62.9° |
| C35 | C37 | C38 | H381 | 61.6° | 57.3° |
| C35 | C37 | C38 | H382 | 177.6° | 62.8° |
| C37 | C35 | O36 | H361 | 57.4° | 179.7° |
| C33 | C31 | O32 | C30 | 120.2° | 119.6° |
| C33 | C31 | O32 | H311 | 122.3° | 120.2° |
| C33 | C31 | C30 | H311 | 117.6° | 119.9° |
| C33 | C31 | C30 | O45 | 58.7° | 57.6° |
| C33 | C31 | C30 | O29 | 60.9° | 62.4° |
| C33 | C31 | C30 | H301 | 178.9° | 177.6° |
| C31 | C33 | C35 | H351 | 67.0° | 62.9° |
| C33 | C31 | O32 | H321 | 180.0° | 180.0° |
| C31 | C33 | O34 | H341 | 59.5° | 60.0° |
| O32 | C31 | C30 | H311 | 118.5° | 120.2° |
| O32 | C31 | C30 | O45 | 177.4° | 177.5° |
| O32 | C31 | C30 | O29 | 62.9° | 57.5° |
| O32 | C31 | C30 | H301 | 57.2° | 62.5° |
| O32 | C31 | C33 | H331 | 54.5° | 56.9° |
| C31 | C30 | O45 | C37 | 58.3° | 61.2° |
| C31 | C30 | O45 | O29 | 119.3° | 120.0° |
| C31 | C30 | O45 | H301 | 119.6° | 120.0° |
| C31 | C30 | O29 | H301 | 119.1° | 120.0° |
| C31 | C30 | O29 | C28 | 159.4° | 141.4° |
| C30 | C31 | C33 | H331 | 65.4° | 63.0° |
| C30 | C31 | O32 | H321 | 59.8° | 60.4° |
| C38 | C37 | O45 | H371 | 118.2° | 120.1° |
| C38 | C37 | O45 | C30 | 176.1° | 178.9° |
| C38 | C37 | C35 | H351 | 49.7° | 57.7° |
| C37 | C38 | H381 | H382 | 121.2° | 120.0° |
| C37 | O45 | C30 | O29 | 60.9° | 58.9° |
| C37 | O45 | C30 | H301 | 177.9° | 178.8° |
| O45 | C37 | C35 | H351 | 72.0° | 62.3° |
| O45 | C37 | C38 | H381 | 176.3° | 177.2° |
| O45 | C37 | C38 | H382 | 55.6° | 57.2° |
| O45 | C30 | O29 | H301 | 120.7° | 120.0° |
| O45 | C30 | O29 | C28 | 80.4° | 98.6° |
| O45 | C30 | C31 | H311 | 58.9° | 62.3° |
| C30 | O45 | C37 | H371 | 65.6° | 58.8° |
| C30 | O29 | C28 | C26 | 119.7° | 123.1° |
| C30 | O29 | C28 | C09 | 120.3° | 118.9° |
| C30 | O29 | C28 | H281 | 4.1° | 1.8° |
| O29 | C30 | C31 | H311 | 178.6° | 177.7° |
| O07 | C05 | C06 | O04 | 178.9° | 180.0° |
| O07 | C05 | O04 | C03 | 14.8° | 0.0° |
| O07 | C05 | C06 | H062 | 0.0° | 90.0° |
| O07 | C05 | C06 | H063 | 120.0° | 30.0° |
| O07 | C05 | C06 | H061 | 120.0° | 149.9° |
| O29 | C28 | C26 | O27 | 57.3° | 156.4° |
| O29 | C28 | C26 | C09 | 118.3° | 125.0° |
| O29 | C28 | C26 | H281 | 124.7° | 120.2° |
| O29 | C28 | C09 | H281 | 118.1° | 119.0° |
| O29 | C28 | C26 | C24 | 176.2° | 28.6° |
| O29 | C28 | C09 | C08 | 47.5° | 122.5° |
| O29 | C28 | C09 | C10 | 127.9° | 53.4° |
| O29 | C28 | C26 | H261 | 60.4° | 89.7° |
| C28 | O29 | C30 | H301 | 40.3° | 21.4° |
| C06 | C05 | O04 | C03 | 166.3° | 180.0° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C05 | C06 | H062 | H061 | 120.0° | 120.1° |
| C05 | C06 | H063 | H061 | 120.0° | 120.0° |
| C05 | O04 | C03 | C02 | 173.9° | 180.0° |
| C05 | O04 | C03 | H032 | 67.1° | 60.0° |
| C05 | O04 | C03 | H031 | 54.8° | 59.9° |
| O04 | C05 | C06 | H062 | 178.9° | 90.0° |
| O04 | C05 | C06 | H063 | 61.2° | 150.1° |
| O04 | C05 | C06 | H061 | 58.9° | 30.1° |
| O27 | C26 | C28 | C24 | 118.9° | 127.9° |
| O27 | C26 | C28 | H261 | 117.7° | 113.9° |
| O27 | C26 | C28 | C09 | 175.7° | 31.5° |
| O27 | C26 | C24 | H261 | 119.1° | 113.9° |
| O27 | C26 | C24 | C25 | 71.9° | 9.5° |
| O27 | C26 | C24 | C17 | 160.0° | 124.2° |
| O27 | C26 | C24 | H241 | 46.0° | 119.9° |
| O27 | C26 | C28 | H281 | 67.4° | 83.4° |
| C26 | C28 | C09 | H281 | 117.5° | 114.3° |
| C28 | C26 | C24 | H261 | 123.6° | 118.2° |
| C26 | C28 | C09 | C08 | 76.9° | 110.7° |
| C26 | C28 | C09 | C10 | 107.7° | 73.3° |
| C28 | C26 | C24 | C25 | 45.4° | 137.4° |
| C28 | C26 | C24 | C17 | 82.7° | 3.7° |
| C28 | C26 | C24 | H241 | 163.3° | 112.2° |
| C28 | C26 | O27 | H271 | 180.0° | 50.4° |
| C28 | C09 | C10 | C14 | 33.7° | 91.8° |
| C09 | C28 | C26 | C24 | 65.4° | 96.4° |
| C28 | C09 | C08 | C10 | 176.3° | 176.6° |
| C28 | C09 | C08 | C02 | 10.3° | 6.3° |
| C28 | C09 | C08 | C13 | 173.7° | 171.2° |
| C28 | C09 | C10 | C11 | 152.1° | 150.3° |
| C28 | C09 | C10 | C15 | 85.7° | 35.9° |
| C09 | C28 | C26 | H261 | 57.9° | 145.3° |
| O04 | C03 | C02 | H032 | 119.0° | 120.0° |
| O04 | C03 | C02 | H031 | 119.0° | 120.0° |
| O04 | C03 | C02 | C08 | 166.6° | 175.0° |
| O04 | C03 | C02 | C01 | 73.0° | 65.0° |
| O04 | C03 | C02 | H021 | 48.7° | 55.0° |
| O04 | C03 | H032 | H031 | 122.8° | 120.0° |
| C14 | C10 | C09 | C08 | 142.2° | 91.7° |
| C14 | C10 | C09 | C11 | 118.5° | 117.9° |
| C14 | C10 | C09 | C15 | 119.4° | 127.7° |
| C14 | C10 | C11 | C15 | 116.6° | 122.7° |
| C14 | C10 | C11 | C13 | 152.6° | 88.4° |
| C14 | C10 | C11 | O12 | 87.8° | 155.7° |
| C14 | C10 | C15 | C16 | 118.3° | 63.2° |
| C14 | C10 | C11 | H111 | 38.4° | 28.9° |
| C10 | C14 | H141 | H142 | 120.0° | 120.0° |
| C10 | C14 | H141 | H143 | 120.0° | 120.0° |
| C10 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C10 | C15 | H151 | 61.7° | 118.4° |
| C03 | C02 | C08 | C09 | 125.4° | 113.2° |
| C03 | C02 | C08 | C01 | 121.2° | 120.0° |
| C03 | C02 | C08 | H021 | 118.0° | 120.0° |
| C03 | C02 | C01 | H021 | 121.7° | 120.0° |
| C03 | C02 | C08 | C13 | 59.2° | 69.6° |
| C03 | C02 | C01 | H011 | 180.0° | 179.7° |
| C03 | C02 | C01 | H013 | 60.0° | 60.3° |
| C03 | C02 | C01 | H012 | 60.0° | 59.8° |
| C02 | C03 | H032 | H031 | 122.8° | 120.0° |
| C26 | C24 | C25 | C17 | 123.9° | 136.0° |
| C26 | C24 | C25 | H241 | 117.7° | 111.3° |
| C26 | C24 | C17 | H241 | 114.0° | 115.6° |
| C26 | C24 | C17 | C16 | 106.5° | 49.8° |
| C26 | C24 | C17 | C18 | 137.9° | 171.3° |
| C26 | C24 | C17 | H171 | 13.5° | 77.8° |
| C26 | C24 | C25 | H253 | 180.0° | 95.2° |
| C26 | C24 | C25 | H252 | 60.0° | 24.9° |
| C26 | C24 | C25 | H251 | 60.0° | 144.8° |
| C24 | C26 | C28 | H281 | 51.5° | 148.7° |
| C24 | C26 | O27 | H271 | 54.2° | 180.0° |
| C09 | C08 | C02 | C13 | 175.3° | 177.2° |
| C09 | C08 | C02 | C01 | 113.3° | 126.8° |
| C08 | C09 | C10 | C11 | 23.7° | 26.2° |
| C08 | C09 | C10 | C15 | 98.4° | 140.6° |
| C09 | C08 | C13 | C11 | 18.4° | 17.6° |
| C09 | C08 | C02 | H021 | 7.4° | 6.8° |
| C09 | C08 | C13 | H132 | 100.9° | 135.7° |
| C09 | C08 | C13 | H131 | 137.7° | 101.3° |
| C08 | C09 | C28 | H281 | 165.6° | 3.6° |
| C10 | C09 | C08 | C02 | 173.4° | 177.1° |
| C10 | C09 | C08 | C13 | 2.7° | 5.4° |
| C09 | C10 | C11 | C15 | 124.3° | 114.8° |
| C09 | C10 | C11 | C13 | 33.5° | 34.0° |
| C09 | C10 | C11 | O12 | 153.1° | 81.9° |
| C09 | C10 | C15 | C16 | 3.8° | 65.2° |
| C09 | C10 | C11 | H111 | 80.7° | 151.4° |
| C09 | C10 | C14 | H141 | 180.0° | 73.1° |
| C09 | C10 | C14 | H142 | 60.0° | 46.9° |
| C09 | C10 | C14 | H143 | 60.0° | 167.0° |
| C09 | C10 | C15 | H151 | 176.2° | 113.2° |
| C10 | C09 | C28 | H281 | 9.9° | 172.4° |
| C08 | C02 | C01 | H021 | 120.5° | 120.0° |
| C02 | C08 | C13 | C11 | 165.5° | 160.0° |
| C08 | C02 | C01 | H011 | 62.2° | 59.8° |
| C08 | C02 | C01 | H013 | 177.8° | 179.7° |
| C08 | C02 | C01 | H012 | 57.8° | 60.2° |
| C08 | C02 | C03 | H032 | 74.4° | 55.0° |
| C08 | C02 | C03 | H031 | 47.6° | 65.0° |
| C02 | C08 | C13 | H132 | 75.2° | 41.9° |
| C02 | C08 | C13 | H131 | 46.2° | 81.1° |
| C01 | C02 | C08 | C13 | 62.0° | 50.4° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 46.0° | 175.0° |
| C01 | C02 | C03 | H031 | 167.9° | 55.0° |
| C08 | C13 | C11 | C10 | 32.2° | 31.0° |
| C08 | C13 | C11 | H132 | 119.3° | 118.1° |
| C08 | C13 | C11 | H131 | 119.3° | 118.8° |
| C08 | C13 | C11 | O12 | 154.6° | 85.5° |
| C13 | C08 | C02 | H021 | 177.3° | 170.4° |
| C08 | C13 | C11 | H111 | 82.7° | 147.5° |
| C08 | C13 | H132 | H131 | 122.1° | 122.4° |
| C10 | C11 | C13 | O12 | 122.4° | 116.5° |
| C10 | C11 | C13 | H111 | 114.9° | 116.6° |
| C10 | C11 | O12 | H111 | 124.8° | 125.5° |
| C11 | C10 | C15 | C16 | 122.6° | 177.6° |
| C10 | C11 | C13 | H132 | 87.1° | 149.1° |
| C10 | C11 | C13 | H131 | 151.5° | 87.9° |
| C11 | C10 | C14 | H141 | 64.5° | 42.9° |
| C11 | C10 | C14 | H142 | 55.6° | 162.8° |
| C11 | C10 | C14 | H143 | 175.5° | 77.1° |
| C11 | C10 | C15 | H151 | 57.4° | 0.8° |
| C10 | C11 | O12 | H121 | 180.0° | 180.0° |
| C15 | C10 | C11 | C13 | 90.8° | 148.8° |
| C15 | C10 | C11 | O12 | 28.8° | 32.9° |
| C10 | C15 | C16 | H151 | 180.0° | 178.4° |
| C10 | C15 | C16 | C17 | 2.2° | 7.5° |
| C10 | C15 | C16 | C20 | 178.3° | 176.1° |
| C15 | C10 | C11 | H111 | 155.0° | 93.8° |
| C15 | C10 | C14 | H141 | 55.5° | 161.9° |
| C15 | C10 | C14 | H142 | 175.5° | 78.1° |
| C15 | C10 | C14 | H143 | 64.5° | 41.9° |
| C25 | C24 | C17 | H241 | 118.5° | 111.5° |
| C25 | C24 | C17 | C16 | 21.1° | 83.2° |
| C25 | C24 | C17 | C18 | 94.5° | 38.4° |
| C25 | C24 | C17 | H171 | 141.1° | 149.3° |
| C24 | C25 | H253 | H252 | 120.0° | 120.0° |
| C24 | C25 | H253 | H251 | 120.0° | 120.0° |
| C24 | C25 | H252 | H251 | 120.0° | 120.0° |
| C25 | C24 | C26 | H261 | 169.0° | 104.3° |
| C13 | C11 | O12 | H111 | 120.6° | 126.3° |
| C11 | C13 | H132 | H131 | 122.1° | 122.5° |
| C13 | C11 | O12 | H121 | 65.3° | 71.8° |
| O12 | C11 | C13 | H132 | 35.3° | 32.6° |
| O12 | C11 | C13 | H131 | 86.1° | 155.6° |
| C24 | C17 | C16 | C15 | 70.8° | 6.0° |
| C24 | C17 | C16 | C18 | 124.5° | 126.8° |
| C24 | C17 | C16 | H171 | 120.2° | 127.8° |
| C24 | C17 | C18 | H171 | 123.4° | 112.9° |
| C24 | C17 | C16 | C20 | 109.7° | 177.2° |
| C24 | C17 | C18 | C19 | 89.8° | 172.3° |
| C24 | C17 | C18 | H181 | 29.9° | 71.1° |
| C24 | C17 | C18 | H182 | 150.6° | 54.8° |
| C17 | C24 | C25 | H253 | 56.0° | 40.9° |
| C17 | C24 | C25 | H252 | 63.9° | 160.9° |
| C17 | C24 | C25 | H251 | 176.1° | 79.2° |
| C17 | C24 | C26 | H261 | 40.9° | 121.9° |
| C15 | C16 | C17 | C20 | 179.5° | 176.8° |
| C15 | C16 | C17 | C18 | 164.7° | 132.9° |
| C15 | C16 | C20 | C21 | 45.9° | 33.1° |
| C15 | C16 | C20 | C19 | 167.4° | 150.4° |
| C15 | C16 | C17 | H171 | 49.4° | 121.7° |
| C15 | C16 | C20 | H201 | 72.7° | 91.1° |
| C16 | C17 | C18 | H171 | 113.6° | 107.6° |
| C16 | C17 | C18 | C19 | 33.2° | 48.3° |
| C17 | C16 | C20 | C21 | 134.5° | 149.5° |
| C17 | C16 | C20 | C19 | 13.0° | 32.2° |
| C17 | C16 | C15 | H151 | 177.8° | 170.9° |
| C16 | C17 | C18 | H181 | 152.9° | 68.3° |
| C16 | C17 | C18 | H182 | 86.4° | 165.8° |
| C17 | C16 | C20 | H201 | 106.9° | 86.3° |
| C16 | C17 | C24 | H241 | 139.6° | 165.3° |
| C18 | C17 | C16 | C20 | 14.8° | 50.3° |
| C17 | C18 | C19 | H181 | 119.6° | 117.0° |
| C17 | C18 | C19 | H182 | 119.7° | 116.9° |
| C17 | C18 | C19 | C20 | 44.3° | 29.9° |
| C17 | C18 | H181 | H182 | 121.0° | 124.1° |
| C17 | C18 | C19 | H192 | 74.5° | 149.1° |
| C17 | C18 | C19 | H191 | 163.2° | 89.0° |
| C18 | C17 | C24 | H241 | 24.0° | 73.1° |
| C16 | C20 | C19 | C18 | 30.9° | 0.2° |
| C16 | C20 | C21 | C19 | 116.1° | 112.7° |
| C16 | C20 | C21 | H201 | 118.2° | 123.3° |
| C16 | C20 | C21 | O22 | 176.7° | 175.0° |
| C16 | C20 | C19 | H201 | 117.8° | 117.4° |
| C20 | C16 | C15 | H151 | 1.7° | 5.5° |
| C20 | C16 | C17 | H171 | 130.1° | 55.1° |
| C16 | C20 | C19 | H192 | 87.9° | 118.9° |
| C16 | C20 | C19 | H191 | 149.7° | 118.9° |
| C16 | C20 | C21 | H212 | 57.4° | 55.0° |
| C16 | C20 | C21 | H211 | 64.0° | 65.0° |
| C18 | C19 | C20 | C21 | 148.8° | 118.7° |
| C18 | C19 | C20 | H192 | 118.8° | 119.1° |
| C18 | C19 | C20 | H191 | 118.8° | 118.7° |
| C19 | C18 | C17 | H171 | 146.8° | 59.4° |
| C19 | C18 | H181 | H182 | 121.0° | 124.9° |
| C18 | C19 | H192 | H191 | 123.4° | 121.4° |
| C18 | C19 | C20 | H201 | 86.9° | 117.3° |
| C20 | C21 | O22 | H212 | 119.3° | 120.0° |
| C20 | C21 | O22 | H211 | 119.3° | 120.0° |
| C21 | C20 | C19 | H201 | 124.3° | 124.0° |
| C20 | C21 | O22 | C23 | 176.4° | 180.0° |
| C21 | C20 | C19 | H192 | 30.0° | 0.4° |
| C21 | C20 | C19 | H191 | 92.4° | 122.6° |
| C20 | C21 | H212 | H211 | 122.0° | 120.0° |
| O22 | C21 | C20 | C19 | 67.2° | 72.3° |
| O22 | C21 | C20 | H201 | 58.5° | 51.7° |
| O22 | C21 | H212 | H211 | 122.0° | 120.0° |
| C21 | O22 | C23 | H232 | 180.0° | 180.0° |
| C21 | O22 | C23 | H231 | 60.0° | 60.0° |
| C21 | O22 | C23 | H233 | 60.0° | 60.0° |
| C20 | C19 | C18 | H181 | 164.0° | 87.1° |
| C20 | C19 | C18 | H182 | 75.3° | 146.8° |
| C20 | C19 | H192 | H191 | 123.5° | 121.8° |
| C19 | C20 | C21 | H212 | 173.5° | 167.7° |
| C19 | C20 | C21 | H211 | 52.1° | 47.6° |
| C23 | O22 | C21 | H212 | 64.3° | 60.0° |
| C23 | O22 | C21 | H211 | 57.1° | 60.0° |
| O22 | C23 | H232 | H231 | 120.0° | 120.0° |
| O22 | C23 | H232 | H233 | 120.0° | 120.0° |
| O22 | C23 | H231 | H233 | 120.0° | 120.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.1° |
| H011 | C01 | C02 | H021 | 58.3° | 60.3° |
| H013 | C01 | C02 | H021 | 61.6° | 59.7° |
| H012 | C01 | C02 | H021 | 178.4° | 179.8° |
| H021 | C02 | C03 | H032 | 167.7° | 65.0° |
| H021 | C02 | C03 | H031 | 70.4° | 175.0° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H111 | C11 | C13 | H132 | 158.0° | 94.3° |
| H111 | C11 | C13 | H131 | 36.6° | 28.7° |
| H111 | C11 | O12 | H121 | 55.2° | 54.5° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 93.5° | 175.9° |
| H171 | C17 | C18 | H182 | 27.2° | 58.2° |
| H171 | C17 | C24 | H241 | 100.4° | 37.8° |
| H181 | C18 | C19 | H192 | 45.2° | 32.1° |
| H181 | C18 | C19 | H191 | 77.2° | 154.0° |
| H182 | C18 | C19 | H192 | 165.9° | 94.0° |
| H182 | C18 | C19 | H191 | 43.5° | 27.9° |
| H192 | C19 | C20 | H201 | 154.3° | 123.7° |
| H191 | C19 | C20 | H201 | 31.9° | 1.5° |
| H201 | C20 | C21 | H212 | 60.8° | 68.3° |
| H201 | C20 | C21 | H211 | 177.8° | 171.7° |
| H232 | C23 | H231 | H233 | 120.0° | 120.0° |
| H241 | C24 | C25 | H253 | 62.3° | 153.6° |
| H241 | C24 | C25 | H252 | 177.7° | 86.4° |
| H241 | C24 | C25 | H251 | 57.7° | 33.5° |
| H241 | C24 | C26 | H261 | 73.1° | 6.1° |
| H253 | C25 | H252 | H251 | 120.0° | 120.0° |
| H261 | C26 | C28 | H281 | 174.9° | 30.5° |
| H261 | C26 | O27 | H271 | 63.5° | 64.7° |
| H301 | C30 | C31 | H311 | 61.3° | 57.7° |
| H311 | C31 | C33 | H331 | 177.4° | 177.2° |
| H311 | C31 | O32 | H321 | 57.7° | 59.8° |
| H331 | C33 | C35 | H351 | 170.5° | 177.1° |
| H331 | C33 | O34 | H341 | 61.0° | 60.2° |
| H351 | C35 | C37 | H371 | 169.4° | 177.8° |
| H351 | C35 | O36 | H361 | 59.6° | 60.1° |
| H371 | C37 | C38 | H381 | 58.0° | 62.8° |
| H371 | C37 | C38 | H382 | 62.8° | 177.2° |
| H411 | C41 | H412 | H413 | 120.0° | 120.0° |
| H421 | C42 | C43 | H431 | 0.0° | 178.1° |
| H421 | C42 | C43 | H432 | 180.0° | 1.9° |
| H443 | C44 | H441 | H442 | 120.0° | 120.0° |
