A1ECD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.46Å | 1.49Å | |
| O34 | C35 | sing | 1.43Å | 1.41Å | |
| O34 | C33 | sing | 1.36Å | 1.40Å | |
| O05 | C04 | doub | 1.22Å | 1.19Å | |
| N03 | C04 | sing | 1.35Å | 1.49Å | |
| C33 | N32 | sing | 1.33Å | 1.33Å | Aromatic |
| C33 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | N06 | sing | 1.35Å | 1.50Å | |
| N32 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| C37 | C36 | sing | 1.41Å | 1.55Å | |
| C37 | O38 | doub | 1.22Å | 1.21Å | |
| C36 | N24 | sing | 1.39Å | 1.35Å | Aromatic |
| C25 | N24 | sing | 1.36Å | 1.33Å | Aromatic |
| C25 | C26 | sing | 1.48Å | 1.41Å | |
| N24 | C23 | sing | 1.46Å | 1.48Å | |
| N06 | S07 | sing | 1.66Å | 1.72Å | |
| C31 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.58Å | |
| O09 | S07 | doub | 1.42Å | 1.45Å | |
| O08 | S07 | doub | 1.42Å | 1.47Å | |
| S07 | C10 | sing | 1.76Å | 1.80Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C39 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C18 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.74Å | Aromatic |
| C40 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.48Å | 1.39Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.73Å | Aromatic |
| C17 | C12 | doub | 1.33Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 110.1° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C01 | C02 | H022 | 109.3° | 109.5° |
| C01 | C02 | H021 | 109.3° | 109.5° |
| C02 | N03 | C04 | 120.9° | 120.1° |
| N03 | C02 | H022 | 109.3° | 109.5° |
| N03 | C02 | H021 | 109.3° | 109.4° |
| C02 | N03 | H031 | 119.6° | 120.0° |
| C35 | O34 | C33 | 113.2° | 117.0° |
| O34 | C35 | H351 | 109.5° | 109.4° |
| O34 | C35 | H352 | 109.5° | 109.4° |
| O34 | C35 | H353 | 109.5° | 109.5° |
| O34 | C33 | N32 | 127.2° | 126.1° |
| O34 | C33 | C36 | 125.2° | 126.1° |
| O05 | C04 | N03 | 119.4° | 119.9° |
| O05 | C04 | N06 | 119.5° | 120.0° |
| N03 | C04 | N06 | 121.1° | 120.1° |
| C04 | N03 | H031 | 119.6° | 119.9° |
| N32 | C33 | C36 | 107.5° | 107.7° |
| C33 | N32 | C25 | 107.7° | 110.0° |
| C33 | C36 | C37 | 125.3° | 126.9° |
| C33 | C36 | N24 | 107.1° | 106.1° |
| C04 | N06 | S07 | 120.8° | 120.0° |
| C04 | N06 | H061 | 119.6° | 120.0° |
| N32 | C25 | N24 | 109.9° | 109.4° |
| N32 | C25 | C26 | 125.8° | 125.3° |
| C36 | C37 | O38 | 118.5° | 120.0° |
| C37 | C36 | N24 | 127.6° | 127.0° |
| C36 | C37 | H371 | 120.8° | 120.0° |
| O38 | C37 | H371 | 120.7° | 120.0° |
| C36 | N24 | C25 | 107.8° | 106.9° |
| C36 | N24 | C23 | 127.3° | 126.5° |
| N24 | C25 | C26 | 124.3° | 125.3° |
| C25 | N24 | C23 | 124.9° | 126.6° |
| C25 | C26 | C31 | 120.6° | 120.1° |
| C25 | C26 | C27 | 119.5° | 120.2° |
| N24 | C23 | C22 | 115.8° | 109.5° |
| N24 | C23 | H232 | 107.9° | 109.5° |
| N24 | C23 | H231 | 107.9° | 109.5° |
| N06 | S07 | O09 | 111.3° | 106.4° |
| N06 | S07 | O08 | 111.8° | 106.4° |
| N06 | S07 | C10 | 112.4° | 107.2° |
| S07 | N06 | H061 | 119.6° | 120.0° |
| C26 | C31 | C30 | 119.8° | 119.8° |
| C31 | C26 | C27 | 119.9° | 119.7° |
| C26 | C31 | H311 | 120.1° | 120.1° |
| C31 | C30 | C29 | 120.3° | 120.2° |
| C31 | C30 | H301 | 119.9° | 119.9° |
| C30 | C31 | H311 | 120.1° | 120.1° |
| C26 | C27 | C28 | 120.5° | 119.9° |
| C26 | C27 | H271 | 119.8° | 120.1° |
| C30 | C29 | C28 | 120.0° | 120.3° |
| C30 | C29 | H291 | 120.0° | 119.9° |
| C29 | C30 | H301 | 119.9° | 119.9° |
| C23 | C22 | C21 | 116.9° | 119.9° |
| C23 | C22 | C39 | 123.4° | 119.9° |
| C22 | C23 | H232 | 107.8° | 109.5° |
| C22 | C23 | H231 | 107.9° | 109.5° |
| O09 | S07 | O08 | 101.6° | 123.2° |
| O09 | S07 | C10 | 109.9° | 106.4° |
| O08 | S07 | C10 | 109.3° | 106.4° |
| S07 | C10 | C18 | 125.9° | 125.2° |
| S07 | C10 | S11 | 127.5° | 125.2° |
| C27 | C28 | C29 | 119.6° | 120.1° |
| C27 | C28 | H281 | 120.2° | 119.9° |
| C28 | C27 | H271 | 119.8° | 120.0° |
| C21 | C22 | C39 | 119.7° | 120.3° |
| C22 | C21 | C20 | 120.3° | 120.1° |
| C22 | C21 | H211 | 119.8° | 119.9° |
| C22 | C39 | C40 | 119.9° | 120.1° |
| C22 | C39 | H391 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.3° | 119.9° |
| C21 | C20 | H201 | 119.8° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C29 | C28 | H281 | 120.2° | 119.9° |
| C28 | C29 | H291 | 120.0° | 119.8° |
| C39 | C40 | C19 | 119.6° | 119.9° |
| C40 | C39 | H391 | 120.1° | 119.9° |
| C39 | C40 | H401 | 120.2° | 120.1° |
| C20 | C19 | C40 | 120.1° | 119.8° |
| C20 | C19 | C18 | 117.0° | 120.1° |
| C19 | C20 | H201 | 119.8° | 120.1° |
| C18 | C10 | S11 | 106.5° | 109.5° |
| C10 | C18 | C19 | 122.4° | 122.8° |
| C10 | C18 | C17 | 115.5° | 114.5° |
| C10 | S11 | C12 | 96.3° | 91.1° |
| C40 | C19 | C18 | 122.9° | 120.1° |
| C19 | C40 | H401 | 120.2° | 120.1° |
| C19 | C18 | C17 | 122.0° | 122.8° |
| C18 | C17 | C12 | 115.2° | 114.9° |
| C18 | C17 | H171 | 122.4° | 122.5° |
| S11 | C12 | C17 | 106.4° | 109.9° |
| S11 | C12 | C13 | 127.1° | 125.0° |
| C17 | C12 | C13 | 126.5° | 125.1° |
| C12 | C17 | H171 | 122.4° | 122.5° |
| C12 | C13 | C14 | 111.9° | 109.5° |
| C12 | C13 | H131 | 108.9° | 109.5° |
| C12 | C13 | H132 | 108.9° | 109.5° |
| C13 | C14 | C15 | 112.0° | 109.5° |
| C13 | C14 | C16 | 110.8° | 109.4° |
| C14 | C13 | H131 | 108.8° | 109.4° |
| C14 | C13 | H132 | 108.9° | 109.5° |
| C13 | C14 | H141 | 107.8° | 109.4° |
| C15 | C14 | C16 | 110.1° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C15 | C14 | H141 | 108.0° | 109.5° |
| C16 | C14 | H141 | 108.0° | 109.5° |
| C14 | C16 | H162 | 109.5° | 109.5° |
| C14 | C16 | H163 | 109.4° | 109.5° |
| C14 | C16 | H161 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.6° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.4° | 109.4° |
| H163 | C16 | H161 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.4° | 109.5° |
| H352 | C35 | H353 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H022 | 120.1° | 120.0° |
| C01 | C02 | N03 | H021 | 120.1° | 120.0° |
| C01 | C02 | N03 | C04 | 75.4° | 180.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 119.7° | 120.0° |
| C01 | C02 | N03 | H031 | 104.6° | 0.1° |
| C02 | N03 | C04 | O05 | 0.2° | 0.1° |
| C02 | N03 | C04 | H031 | 180.0° | 179.9° |
| C02 | N03 | C04 | N06 | 180.0° | 180.0° |
| N03 | C02 | C01 | H011 | 180.0° | 59.9° |
| N03 | C02 | C01 | H013 | 60.0° | 180.0° |
| N03 | C02 | C01 | H012 | 60.0° | 60.0° |
| N03 | C02 | H022 | H021 | 119.7° | 119.9° |
| C35 | O34 | C33 | N32 | 85.6° | 0.0° |
| C35 | O34 | C33 | C36 | 94.9° | 179.7° |
| O34 | C35 | H351 | H352 | 120.0° | 119.9° |
| O34 | C35 | H351 | H353 | 120.0° | 120.0° |
| O34 | C35 | H352 | H353 | 120.0° | 120.0° |
| O34 | C33 | N32 | C36 | 179.6° | 179.8° |
| O34 | C33 | N32 | C25 | 179.7° | 180.0° |
| O34 | C33 | C36 | C37 | 0.7° | 0.2° |
| O34 | C33 | C36 | N24 | 179.5° | 179.8° |
| C33 | O34 | C35 | H351 | 180.0° | 180.0° |
| C33 | O34 | C35 | H352 | 60.0° | 60.0° |
| C33 | O34 | C35 | H353 | 60.0° | 60.0° |
| O05 | C04 | N03 | N06 | 179.8° | 180.0° |
| O05 | C04 | N06 | S07 | 180.0° | 0.0° |
| O05 | C04 | N03 | H031 | 179.8° | 180.0° |
| O05 | C04 | N06 | H061 | 0.1° | 180.0° |
| N03 | C04 | N06 | S07 | 0.1° | 180.0° |
| C04 | N03 | C02 | H022 | 44.7° | 59.9° |
| C04 | N03 | C02 | H021 | 164.5° | 60.0° |
| N03 | C04 | N06 | H061 | 179.9° | 0.0° |
| N32 | C33 | C36 | C37 | 179.7° | 180.0° |
| N32 | C33 | C36 | N24 | 0.8° | 0.4° |
| C33 | N32 | C25 | N24 | 0.8° | 0.1° |
| C33 | N32 | C25 | C26 | 179.1° | 179.9° |
| C36 | C33 | N32 | C25 | 0.1° | 0.2° |
| C33 | C36 | C37 | N24 | 178.6° | 179.5° |
| C33 | C36 | C37 | O38 | 63.9° | 0.0° |
| C33 | C36 | N24 | C25 | 1.3° | 0.4° |
| C33 | C36 | N24 | C23 | 179.4° | 179.9° |
| C33 | C36 | C37 | H371 | 116.1° | 180.0° |
| C04 | N06 | S07 | H061 | 180.0° | 180.0° |
| C04 | N06 | S07 | O09 | 85.7° | 178.5° |
| C04 | N06 | S07 | O08 | 27.2° | 48.5° |
| C04 | N06 | S07 | C10 | 150.6° | 65.0° |
| N06 | C04 | N03 | H031 | 0.1° | 0.1° |
| N32 | C25 | N24 | C36 | 1.3° | 0.3° |
| N32 | C25 | N24 | C26 | 178.4° | 179.9° |
| N32 | C25 | N24 | C23 | 179.5° | 179.9° |
| N32 | C25 | C26 | C31 | 101.1° | 145.9° |
| N32 | C25 | C26 | C27 | 81.1° | 33.9° |
| C36 | C37 | O38 | H371 | 180.0° | 180.0° |
| C37 | C36 | N24 | C25 | 179.9° | 180.0° |
| C37 | C36 | N24 | C23 | 1.8° | 0.4° |
| O38 | C37 | C36 | N24 | 114.7° | 179.5° |
| C36 | N24 | C25 | C23 | 178.2° | 179.6° |
| C36 | N24 | C25 | C26 | 179.7° | 179.8° |
| C36 | N24 | C23 | C22 | 35.9° | 104.9° |
| C36 | N24 | C23 | H232 | 85.0° | 15.1° |
| C36 | N24 | C23 | H231 | 156.8° | 135.1° |
| N24 | C36 | C37 | H371 | 65.3° | 0.5° |
| N24 | C25 | C26 | C31 | 80.7° | 34.0° |
| N24 | C25 | C26 | C27 | 97.0° | 146.3° |
| C25 | N24 | C23 | C22 | 146.3° | 74.7° |
| C25 | N24 | C23 | H232 | 92.8° | 165.3° |
| C25 | N24 | C23 | H231 | 25.3° | 45.3° |
| C26 | C25 | N24 | C23 | 2.1° | 0.2° |
| C25 | C26 | C31 | C27 | 177.7° | 179.8° |
| C25 | C26 | C31 | C30 | 179.1° | 179.7° |
| C25 | C26 | C27 | C28 | 179.1° | 180.0° |
| C25 | C26 | C27 | H271 | 0.9° | 0.0° |
| C25 | C26 | C31 | H311 | 0.9° | 0.2° |
| N24 | C23 | C22 | H232 | 120.9° | 120.0° |
| N24 | C23 | C22 | H231 | 120.9° | 120.0° |
| N24 | C23 | C22 | C21 | 133.4° | 96.7° |
| N24 | C23 | C22 | C39 | 48.1° | 83.3° |
| N24 | C23 | H232 | H231 | 117.1° | 120.0° |
| N06 | S07 | O09 | O08 | 119.1° | 123.0° |
| N06 | S07 | O09 | C10 | 125.2° | 114.1° |
| N06 | S07 | O08 | C10 | 125.1° | 114.0° |
| N06 | S07 | C10 | C18 | 74.7° | 90.1° |
| N06 | S07 | C10 | S11 | 106.3° | 89.7° |
| C26 | C31 | C30 | H311 | 180.0° | 180.0° |
| C26 | C31 | C30 | C29 | 0.6° | 0.6° |
| C31 | C26 | C27 | C28 | 1.4° | 0.2° |
| C31 | C26 | C27 | H271 | 178.6° | 179.8° |
| C26 | C31 | C30 | H301 | 179.4° | 179.7° |
| C30 | C31 | C26 | C27 | 1.4° | 0.0° |
| C31 | C30 | C29 | H301 | 180.0° | 179.1° |
| C31 | C30 | C29 | C28 | 0.1° | 0.9° |
| C31 | C30 | C29 | H291 | 179.9° | 179.7° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.7° | 0.0° |
| C26 | C27 | C28 | H281 | 179.3° | 180.0° |
| C27 | C26 | C31 | H311 | 178.6° | 180.0° |
| C30 | C29 | C28 | C27 | 0.0° | 0.6° |
| C30 | C29 | C28 | H291 | 180.0° | 179.4° |
| C30 | C29 | C28 | H281 | 180.0° | 179.5° |
| C29 | C30 | C31 | H311 | 179.3° | 179.5° |
| C23 | C22 | C21 | C39 | 178.5° | 180.0° |
| C23 | C22 | C21 | C20 | 179.4° | 180.0° |
| C23 | C22 | C39 | C40 | 179.3° | 179.8° |
| C23 | C22 | C21 | H211 | 0.6° | 0.1° |
| C22 | C23 | H232 | H231 | 117.1° | 120.0° |
| C23 | C22 | C39 | H391 | 0.7° | 0.0° |
| O09 | S07 | O08 | C10 | 116.1° | 123.0° |
| O09 | S07 | C10 | C18 | 160.7° | 23.5° |
| O09 | S07 | C10 | S11 | 18.3° | 156.8° |
| O09 | S07 | N06 | H061 | 94.3° | 1.5° |
| O08 | S07 | C10 | C18 | 50.0° | 156.4° |
| O08 | S07 | C10 | S11 | 129.0° | 23.8° |
| O08 | S07 | N06 | H061 | 152.8° | 131.5° |
| S07 | C10 | C18 | S11 | 179.2° | 179.8° |
| S07 | C10 | C18 | C19 | 2.1° | 0.2° |
| S07 | C10 | C18 | C17 | 179.9° | 179.8° |
| S07 | C10 | S11 | C12 | 179.5° | 179.8° |
| C10 | S07 | N06 | H061 | 29.5° | 115.0° |
| C27 | C28 | C29 | H281 | 180.0° | 179.9° |
| C27 | C28 | C29 | H291 | 179.9° | 180.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C21 | C22 | C39 | C40 | 0.9° | 0.2° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C22 | C21 | C20 | H201 | 179.4° | 179.7° |
| C21 | C22 | C23 | H232 | 12.5° | 143.3° |
| C21 | C22 | C23 | H231 | 105.6° | 23.3° |
| C21 | C22 | C39 | H391 | 179.1° | 180.0° |
| C39 | C22 | C21 | C20 | 0.9° | 0.0° |
| C22 | C39 | C40 | H391 | 180.0° | 179.8° |
| C22 | C39 | C40 | C19 | 0.5° | 0.5° |
| C39 | C22 | C21 | H211 | 179.1° | 179.9° |
| C39 | C22 | C23 | H232 | 169.1° | 36.7° |
| C39 | C22 | C23 | H231 | 72.8° | 156.7° |
| C22 | C39 | C40 | H401 | 179.5° | 180.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C21 | C20 | C19 | C40 | 0.2° | 0.3° |
| C21 | C20 | C19 | C18 | 179.7° | 179.8° |
| C29 | C28 | C27 | H271 | 179.3° | 180.0° |
| C28 | C29 | C30 | H301 | 179.9° | 180.0° |
| C39 | C40 | C19 | C20 | 0.1° | 0.5° |
| C39 | C40 | C19 | H401 | 180.0° | 179.5° |
| C39 | C40 | C19 | C18 | 179.7° | 179.6° |
| C20 | C19 | C18 | C10 | 94.4° | 130.0° |
| C20 | C19 | C40 | C18 | 179.8° | 179.9° |
| C20 | C19 | C18 | C17 | 83.3° | 50.0° |
| C19 | C20 | C21 | H211 | 179.4° | 180.0° |
| C20 | C19 | C40 | H401 | 179.9° | 180.0° |
| C10 | C18 | C19 | C40 | 85.7° | 49.9° |
| C10 | C18 | C19 | C17 | 177.7° | 180.0° |
| C18 | C10 | S11 | C12 | 0.4° | 0.0° |
| C10 | C18 | C17 | C12 | 1.1° | 0.0° |
| C10 | C18 | C17 | H171 | 178.9° | 179.9° |
| S11 | C10 | C18 | C19 | 178.7° | 180.0° |
| S11 | C10 | C18 | C17 | 0.9° | 0.0° |
| C10 | S11 | C12 | C17 | 0.2° | 0.0° |
| C10 | S11 | C12 | C13 | 179.8° | 180.0° |
| C40 | C19 | C18 | C17 | 96.6° | 130.0° |
| C40 | C19 | C20 | H201 | 179.8° | 180.0° |
| C19 | C40 | C39 | H391 | 179.5° | 179.7° |
| C19 | C18 | C17 | C12 | 179.0° | 180.0° |
| C19 | C18 | C17 | H171 | 1.0° | 0.0° |
| C18 | C19 | C20 | H201 | 0.3° | 0.1° |
| C18 | C19 | C40 | H401 | 0.3° | 0.0° |
| C18 | C17 | C12 | S11 | 0.7° | 0.0° |
| C18 | C17 | C12 | H171 | 180.0° | 179.9° |
| C18 | C17 | C12 | C13 | 179.3° | 180.0° |
| S11 | C12 | C17 | C13 | 180.0° | 180.0° |
| S11 | C12 | C13 | C14 | 125.6° | 90.0° |
| S11 | C12 | C13 | H131 | 5.2° | 30.0° |
| S11 | C12 | C13 | H132 | 114.0° | 150.0° |
| S11 | C12 | C17 | H171 | 179.3° | 180.0° |
| C17 | C12 | C13 | C14 | 54.4° | 90.0° |
| C17 | C12 | C13 | H131 | 174.7° | 150.0° |
| C17 | C12 | C13 | H132 | 66.0° | 30.0° |
| C12 | C13 | C14 | H131 | 120.4° | 120.0° |
| C12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C12 | C13 | C14 | C15 | 47.9° | 175.0° |
| C12 | C13 | C14 | C16 | 171.3° | 65.0° |
| C12 | C13 | H131 | H132 | 118.9° | 120.0° |
| C13 | C12 | C17 | H171 | 0.7° | 0.1° |
| C12 | C13 | C14 | H141 | 70.7° | 55.0° |
| C13 | C14 | C15 | C16 | 123.8° | 120.0° |
| C13 | C14 | C15 | H141 | 118.5° | 120.0° |
| C13 | C14 | C16 | H141 | 117.9° | 119.9° |
| C14 | C13 | H131 | H132 | 118.9° | 120.0° |
| C13 | C14 | C15 | H151 | 180.0° | 60.0° |
| C13 | C14 | C15 | H153 | 60.0° | 180.0° |
| C13 | C14 | C15 | H152 | 60.0° | 60.0° |
| C13 | C14 | C16 | H162 | 180.0° | 60.0° |
| C13 | C14 | C16 | H163 | 60.0° | 180.0° |
| C13 | C14 | C16 | H161 | 60.0° | 60.0° |
| C15 | C14 | C16 | H141 | 117.7° | 120.1° |
| C15 | C14 | C13 | H131 | 72.4° | 55.0° |
| C15 | C14 | C13 | H132 | 168.3° | 65.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H153 | H152 | 120.0° | 120.0° |
| C15 | C14 | C16 | H162 | 55.6° | 180.0° |
| C15 | C14 | C16 | H163 | 64.4° | 60.0° |
| C15 | C14 | C16 | H161 | 175.6° | 60.0° |
| C16 | C14 | C13 | H131 | 50.9° | 175.0° |
| C16 | C14 | C13 | H132 | 68.3° | 55.0° |
| C16 | C14 | C15 | H151 | 56.2° | 60.0° |
| C16 | C14 | C15 | H153 | 176.2° | 60.0° |
| C16 | C14 | C15 | H152 | 63.8° | 180.0° |
| C14 | C16 | H162 | H163 | 120.0° | 120.0° |
| C14 | C16 | H162 | H161 | 120.0° | 120.0° |
| C14 | C16 | H163 | H161 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 168.9° | 65.0° |
| H132 | C13 | C14 | H141 | 49.7° | 175.0° |
| H151 | C15 | H153 | H152 | 120.0° | 120.0° |
| H151 | C15 | C14 | H141 | 61.5° | 179.9° |
| H153 | C15 | C14 | H141 | 58.5° | 60.1° |
| H152 | C15 | C14 | H141 | 178.5° | 59.9° |
| H201 | C20 | C21 | H211 | 0.6° | 0.3° |
| H281 | C28 | C27 | H271 | 0.7° | 0.0° |
| H281 | C28 | C29 | H291 | 0.0° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.1° |
| H011 | C01 | C02 | H022 | 59.9° | 180.0° |
| H011 | C01 | C02 | H021 | 59.9° | 60.0° |
| H013 | C01 | C02 | H022 | 60.1° | 60.0° |
| H013 | C01 | C02 | H021 | 179.9° | 60.0° |
| H012 | C01 | C02 | H022 | 179.9° | 60.0° |
| H012 | C01 | C02 | H021 | 60.1° | 180.0° |
| H022 | C02 | N03 | H031 | 135.3° | 120.0° |
| H021 | C02 | N03 | H031 | 15.5° | 120.1° |
| H141 | C14 | C16 | H162 | 62.1° | 60.0° |
| H141 | C14 | C16 | H163 | 177.9° | 60.1° |
| H141 | C14 | C16 | H161 | 57.8° | 180.0° |
| H162 | C16 | H163 | H161 | 120.0° | 120.0° |
| H291 | C29 | C30 | H301 | 0.1° | 0.6° |
| H301 | C30 | C31 | H311 | 0.6° | 0.3° |
| H351 | C35 | H352 | H353 | 119.9° | 120.1° |
| H391 | C39 | C40 | H401 | 0.5° | 0.2° |
