IUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C26 | sing | 1.40Å | 1.38Å | Aromatic |
| O37 | S34 | doub | 1.42Å | 1.47Å | |
| C38 | C39 | sing | 1.54Å | 1.61Å | |
| C38 | C32 | sing | 1.55Å | 1.67Å | |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| N33 | S34 | sing | 1.66Å | 1.70Å | |
| N33 | C32 | sing | 1.46Å | 1.44Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| S34 | O35 | doub | 1.42Å | 1.46Å | |
| S34 | N36 | sing | 1.66Å | 1.71Å | |
| C39 | C09 | sing | 1.54Å | 1.42Å | |
| C26 | C25 | sing | 1.48Å | 1.53Å | |
| C26 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C25 | doub | 1.32Å | 1.69Å | |
| C12 | C11 | sing | 1.51Å | 1.65Å | |
| C32 | C10 | sing | 1.55Å | 1.39Å | |
| C25 | C09 | sing | 1.51Å | 1.38Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.55Å | 1.41Å | |
| C09 | C10 | sing | 1.55Å | 1.73Å | |
| C09 | C02 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | doub | 1.33Å | 1.32Å | |
| C02 | C03 | sing | 1.48Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C03 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| O23 | C22 | doub | 1.21Å | 1.27Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O24 | sing | 1.34Å | 1.27Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | 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 | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | 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 | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N36 | H362 | sing | 0.97Å | 1.00Å | |
| N36 | H361 | sing | 0.97Å | 1.00Å | |
| O24 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C29 | 119.6° | 120.1° |
| C30 | C31 | C26 | 120.5° | 119.9° |
| C31 | C30 | H301 | 120.2° | 120.0° |
| C30 | C31 | H311 | 119.7° | 120.0° |
| C30 | C29 | C28 | 119.9° | 120.3° |
| C30 | C29 | H291 | 120.1° | 119.8° |
| C29 | C30 | H301 | 120.2° | 119.9° |
| C31 | C26 | C25 | 119.3° | 120.1° |
| C31 | C26 | C27 | 120.2° | 119.7° |
| C26 | C31 | H311 | 119.8° | 120.1° |
| O37 | S34 | N33 | 111.1° | 106.4° |
| O37 | S34 | O35 | 102.7° | 123.2° |
| O37 | S34 | N36 | 112.1° | 106.4° |
| C39 | C38 | C32 | 102.9° | 104.2° |
| C38 | C39 | C09 | 105.4° | 106.8° |
| C39 | C38 | H381 | 111.1° | 110.5° |
| C39 | C38 | H382 | 111.1° | 110.5° |
| C38 | C39 | H391 | 110.5° | 110.0° |
| C38 | C39 | H392 | 110.5° | 110.0° |
| C38 | C32 | N33 | 107.2° | 110.8° |
| C38 | C32 | C10 | 105.8° | 103.2° |
| C38 | C32 | H321 | 106.8° | 110.7° |
| C32 | C38 | H381 | 111.1° | 110.6° |
| C32 | C38 | H382 | 111.1° | 110.4° |
| C29 | C28 | C27 | 120.4° | 120.1° |
| C29 | C28 | H281 | 119.8° | 119.9° |
| C28 | C29 | H291 | 120.0° | 119.9° |
| S34 | N33 | C32 | 118.0° | 120.0° |
| N33 | S34 | O35 | 111.2° | 106.4° |
| N33 | S34 | N36 | 109.4° | 107.2° |
| S34 | N33 | H331 | 107.3° | 120.0° |
| N33 | C32 | C10 | 116.6° | 110.7° |
| N33 | C32 | H321 | 109.6° | 110.6° |
| C32 | N33 | H331 | 107.3° | 120.1° |
| C12 | C13 | C14 | 111.9° | 109.5° |
| C13 | C12 | C25 | 126.4° | 124.6° |
| C13 | C12 | C11 | 125.0° | 124.5° |
| C12 | C13 | H132 | 108.9° | 109.5° |
| C12 | C13 | H131 | 108.9° | 109.4° |
| C13 | C14 | C15 | 112.5° | 109.5° |
| C14 | C13 | H132 | 108.9° | 109.5° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C13 | C14 | H141 | 108.7° | 109.5° |
| C13 | C14 | H142 | 108.7° | 109.5° |
| O35 | S34 | N36 | 110.1° | 106.4° |
| S34 | N36 | H362 | 109.5° | 120.0° |
| S34 | N36 | H361 | 109.5° | 120.0° |
| C39 | C09 | C25 | 109.3° | 110.2° |
| C39 | C09 | C10 | 106.9° | 106.5° |
| C39 | C09 | C02 | 111.4° | 111.7° |
| C09 | C39 | H391 | 110.5° | 110.0° |
| C09 | C39 | H392 | 110.5° | 110.0° |
| C25 | C26 | C27 | 120.6° | 120.1° |
| C26 | C25 | C12 | 126.3° | 124.5° |
| C26 | C25 | C09 | 126.2° | 124.5° |
| C26 | C27 | C28 | 119.4° | 119.9° |
| C26 | C27 | H271 | 120.3° | 120.1° |
| C25 | C12 | C11 | 104.2° | 110.9° |
| C12 | C25 | C09 | 106.2° | 111.1° |
| C12 | C11 | C10 | 104.7° | 104.9° |
| C12 | C11 | H112 | 110.6° | 110.4° |
| C12 | C11 | H111 | 110.6° | 110.4° |
| C32 | C10 | C11 | 117.0° | 109.4° |
| C32 | C10 | C09 | 107.5° | 104.3° |
| C32 | C10 | H101 | 109.2° | 113.4° |
| C10 | C32 | H321 | 110.3° | 110.7° |
| C25 | C09 | C10 | 109.1° | 104.6° |
| C25 | C09 | C02 | 110.3° | 111.7° |
| C14 | C15 | C16 | 111.7° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C15 | C14 | H141 | 108.7° | 109.4° |
| C15 | C14 | H142 | 108.7° | 109.5° |
| C27 | C28 | H281 | 119.8° | 120.0° |
| C28 | C27 | H271 | 120.3° | 120.1° |
| C11 | C10 | C09 | 108.1° | 101.6° |
| C11 | C10 | H101 | 109.0° | 113.5° |
| C10 | C11 | H112 | 110.6° | 110.3° |
| C10 | C11 | H111 | 110.7° | 110.3° |
| C10 | C09 | C02 | 109.8° | 111.8° |
| C09 | C10 | H101 | 105.4° | 113.7° |
| C09 | C02 | C01 | 120.5° | 120.0° |
| C09 | C02 | C03 | 120.6° | 120.0° |
| C15 | C16 | C17 | 112.7° | 109.4° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C15 | C16 | H162 | 108.7° | 109.4° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C01 | C02 | C03 | 118.8° | 120.0° |
| C02 | C01 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C02 | C03 | C08 | 119.6° | 120.1° |
| C02 | C03 | C04 | 120.6° | 120.1° |
| C16 | C17 | C18 | 112.5° | 109.4° |
| C16 | C17 | H171 | 108.7° | 109.5° |
| C16 | C17 | H172 | 108.7° | 109.5° |
| C17 | C16 | H162 | 108.7° | 109.5° |
| C17 | C16 | H161 | 108.6° | 109.5° |
| C17 | C18 | C19 | 112.0° | 109.5° |
| C18 | C17 | H171 | 108.7° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.4° |
| C17 | C18 | H182 | 108.8° | 109.5° |
| C17 | C18 | H181 | 108.8° | 109.5° |
| C08 | C03 | C04 | 119.8° | 119.7° |
| C03 | C08 | C07 | 119.9° | 119.9° |
| C03 | C08 | H081 | 120.0° | 120.1° |
| C03 | C04 | C05 | 120.3° | 119.8° |
| C03 | C04 | H041 | 119.8° | 120.1° |
| C08 | C07 | C06 | 120.0° | 120.2° |
| C08 | C07 | H071 | 120.0° | 119.9° |
| C07 | C08 | H081 | 120.1° | 120.1° |
| C04 | C05 | C06 | 120.0° | 120.2° |
| C05 | C04 | H041 | 119.8° | 120.0° |
| C04 | C05 | H051 | 120.0° | 119.9° |
| C18 | C19 | C20 | 110.9° | 109.5° |
| C19 | C18 | H182 | 108.9° | 109.5° |
| C19 | C18 | H181 | 108.8° | 109.4° |
| C18 | C19 | H191 | 109.1° | 109.4° |
| C18 | C19 | H192 | 109.1° | 109.5° |
| C07 | C06 | C05 | 120.0° | 120.2° |
| C07 | C06 | H061 | 120.0° | 119.9° |
| C06 | C07 | H071 | 120.0° | 119.9° |
| C06 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | H061 | 120.0° | 119.9° |
| C19 | C20 | C21 | 113.2° | 109.5° |
| C19 | C20 | H202 | 108.5° | 109.5° |
| C19 | C20 | H201 | 108.5° | 109.5° |
| C20 | C19 | H191 | 109.1° | 109.5° |
| C20 | C19 | H192 | 109.1° | 109.5° |
| C20 | C21 | C22 | 112.7° | 109.4° |
| C21 | C20 | H202 | 108.5° | 109.5° |
| C21 | C20 | H201 | 108.5° | 109.5° |
| C20 | C21 | H212 | 108.7° | 109.5° |
| C20 | C21 | H211 | 108.7° | 109.5° |
| O23 | C22 | C21 | 119.9° | 120.0° |
| O23 | C22 | O24 | 119.8° | 120.0° |
| C21 | C22 | O24 | 120.2° | 120.0° |
| C22 | C21 | H212 | 108.7° | 109.4° |
| C22 | C21 | H211 | 108.6° | 109.5° |
| C22 | O24 | H3 | 109.5° | 117.0° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H012 | C01 | H011 | 120.0° | 120.0° |
| H112 | C11 | H111 | 109.5° | 110.4° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 110.5° |
| H391 | C39 | H392 | 109.5° | 110.0° |
| H362 | N36 | H361 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C29 | H301 | 180.0° | 179.9° |
| C30 | C31 | C26 | H311 | 180.0° | 179.9° |
| C31 | C30 | C29 | C28 | 0.3° | 0.3° |
| C30 | C31 | C26 | C25 | 179.0° | 179.9° |
| C30 | C31 | C26 | C27 | 0.8° | 0.2° |
| C31 | C30 | C29 | H291 | 179.7° | 180.0° |
| C29 | C30 | C31 | C26 | 0.1° | 0.1° |
| C30 | C29 | C28 | H291 | 180.0° | 179.7° |
| C30 | C29 | C28 | C27 | 0.4° | 0.3° |
| C30 | C29 | C28 | H281 | 179.6° | 179.7° |
| C29 | C30 | C31 | H311 | 179.9° | 180.0° |
| C31 | C26 | C25 | C27 | 178.2° | 179.7° |
| C31 | C26 | C25 | C12 | 55.5° | 116.3° |
| C31 | C26 | C25 | C09 | 109.6° | 63.7° |
| C31 | C26 | C27 | C28 | 1.5° | 0.3° |
| C31 | C26 | C27 | H271 | 178.5° | 179.7° |
| C26 | C31 | C30 | H301 | 179.9° | 180.0° |
| O37 | S34 | N33 | O35 | 113.7° | 133.0° |
| O37 | S34 | N33 | N36 | 124.4° | 113.5° |
| O37 | S34 | N33 | C32 | 176.6° | 48.5° |
| O37 | S34 | O35 | N36 | 119.6° | 122.9° |
| O37 | S34 | N33 | H331 | 55.4° | 131.5° |
| O37 | S34 | N36 | H362 | 180.0° | 96.5° |
| O37 | S34 | N36 | H361 | 60.0° | 83.5° |
| C39 | C38 | C32 | H381 | 118.9° | 118.7° |
| C39 | C38 | C32 | H382 | 118.9° | 118.6° |
| C39 | C38 | C32 | N33 | 155.7° | 156.4° |
| C38 | C39 | C09 | H391 | 119.4° | 119.3° |
| C38 | C39 | C09 | H392 | 119.3° | 119.3° |
| C39 | C38 | C32 | C10 | 30.6° | 37.9° |
| C38 | C39 | C09 | C25 | 93.2° | 111.1° |
| C38 | C39 | C09 | C10 | 24.7° | 1.8° |
| C38 | C39 | C09 | C02 | 144.7° | 124.1° |
| C39 | C38 | C32 | H321 | 86.9° | 80.5° |
| C39 | C38 | H381 | H382 | 123.1° | 122.6° |
| C38 | C39 | H391 | H392 | 121.9° | 121.3° |
| C38 | C32 | N33 | S34 | 157.1° | 101.1° |
| C38 | C32 | N33 | C10 | 118.3° | 113.8° |
| C38 | C32 | N33 | H321 | 115.6° | 123.1° |
| C32 | C38 | C39 | C09 | 33.9° | 24.6° |
| C38 | C32 | C10 | H321 | 115.1° | 118.4° |
| C38 | C32 | C10 | C11 | 105.7° | 71.3° |
| C38 | C32 | C10 | C09 | 16.0° | 36.7° |
| C38 | C32 | C10 | H101 | 129.9° | 160.9° |
| C32 | C38 | H381 | H382 | 123.1° | 122.6° |
| C32 | C38 | C39 | H391 | 85.5° | 143.9° |
| C32 | C38 | C39 | H392 | 153.2° | 94.7° |
| C38 | C32 | N33 | H331 | 35.8° | 78.8° |
| C29 | C28 | C27 | C26 | 1.3° | 0.0° |
| C29 | C28 | C27 | H281 | 180.0° | 180.0° |
| C29 | C28 | C27 | H271 | 178.7° | 180.0° |
| C28 | C29 | C30 | H301 | 179.7° | 179.8° |
| S34 | N33 | C32 | H331 | 121.3° | 179.9° |
| N33 | S34 | O35 | N36 | 121.5° | 114.1° |
| S34 | N33 | C32 | C10 | 84.6° | 145.0° |
| S34 | N33 | C32 | H321 | 41.5° | 22.0° |
| N33 | S34 | N36 | H362 | 56.3° | 150.0° |
| N33 | S34 | N36 | H361 | 63.7° | 30.0° |
| C32 | N33 | S34 | O35 | 62.9° | 178.6° |
| C32 | N33 | S34 | N36 | 59.0° | 65.0° |
| N33 | C32 | C10 | H321 | 125.8° | 123.0° |
| N33 | C32 | C10 | C11 | 13.4° | 47.3° |
| N33 | C32 | C10 | C09 | 135.1° | 155.3° |
| N33 | C32 | C10 | H101 | 111.0° | 80.5° |
| N33 | C32 | C38 | H381 | 36.7° | 84.9° |
| N33 | C32 | C38 | H382 | 85.4° | 37.7° |
| C12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C12 | C13 | C14 | H131 | 120.4° | 120.0° |
| C13 | C12 | C25 | C26 | 16.3° | 0.0° |
| C13 | C12 | C25 | C11 | 157.3° | 180.0° |
| C13 | C12 | C25 | C09 | 176.2° | 180.0° |
| C12 | C13 | C14 | C15 | 92.0° | 179.9° |
| C13 | C12 | C11 | C10 | 174.4° | 163.5° |
| C12 | C13 | H132 | H131 | 118.9° | 120.0° |
| C13 | C12 | C11 | H112 | 66.3° | 77.7° |
| C13 | C12 | C11 | H111 | 55.2° | 44.6° |
| C12 | C13 | C14 | H141 | 28.5° | 60.0° |
| C12 | C13 | C14 | H142 | 147.6° | 60.0° |
| C14 | C13 | C12 | C25 | 58.5° | 95.0° |
| C14 | C13 | C12 | C11 | 94.3° | 85.0° |
| C13 | C14 | C15 | H141 | 120.4° | 120.0° |
| C13 | C14 | C15 | H142 | 120.4° | 120.0° |
| C13 | C14 | C15 | C16 | 161.7° | 180.0° |
| C14 | C13 | H132 | H131 | 118.9° | 120.0° |
| C13 | C14 | C15 | H152 | 78.0° | 60.0° |
| C13 | C14 | C15 | H151 | 41.3° | 60.0° |
| C13 | C14 | H141 | H142 | 118.6° | 120.0° |
| O35 | S34 | N33 | H331 | 58.4° | 1.5° |
| O35 | S34 | N36 | H362 | 66.3° | 36.5° |
| O35 | S34 | N36 | H361 | 173.7° | 143.5° |
| N36 | S34 | N33 | H331 | 179.7° | 115.0° |
| S34 | N36 | H362 | H361 | 120.0° | 180.0° |
| C39 | C09 | C25 | C26 | 55.3° | 82.2° |
| C39 | C09 | C25 | C12 | 112.2° | 97.7° |
| C39 | C09 | C10 | C32 | 5.3° | 21.7° |
| C39 | C09 | C25 | C10 | 116.5° | 114.1° |
| C39 | C09 | C25 | C02 | 122.8° | 124.8° |
| C39 | C09 | C10 | C11 | 132.4° | 92.0° |
| C39 | C09 | C10 | C02 | 121.0° | 122.2° |
| C39 | C09 | C02 | C01 | 26.2° | 4.4° |
| C39 | C09 | C02 | C03 | 156.1° | 175.6° |
| C39 | C09 | C10 | H101 | 111.1° | 145.7° |
| C09 | C39 | C38 | H381 | 85.1° | 143.3° |
| C09 | C39 | C38 | H382 | 152.8° | 94.0° |
| C09 | C39 | H391 | H392 | 121.9° | 121.3° |
| C26 | C25 | C12 | C09 | 167.5° | 179.9° |
| C26 | C25 | C12 | C11 | 173.7° | 180.0° |
| C25 | C26 | C27 | C28 | 179.7° | 180.0° |
| C26 | C25 | C09 | C10 | 171.8° | 163.6° |
| C26 | C25 | C09 | C02 | 67.5° | 42.6° |
| C25 | C26 | C27 | H271 | 0.3° | 0.0° |
| C25 | C26 | C31 | H311 | 1.0° | 0.0° |
| C27 | C26 | C25 | C12 | 126.3° | 64.0° |
| C27 | C26 | C25 | C09 | 68.6° | 116.1° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | H281 | 178.7° | 180.0° |
| C27 | C26 | C31 | H311 | 179.2° | 179.7° |
| C25 | C12 | C11 | C10 | 27.8° | 16.5° |
| C12 | C25 | C09 | C10 | 4.3° | 16.4° |
| C12 | C25 | C09 | C02 | 125.0° | 137.5° |
| C25 | C12 | C13 | H132 | 61.9° | 145.0° |
| C25 | C12 | C13 | H131 | 178.9° | 25.0° |
| C25 | C12 | C11 | H112 | 91.4° | 102.3° |
| C25 | C12 | C11 | H111 | 147.1° | 135.4° |
| C12 | C11 | C10 | C32 | 96.0° | 134.6° |
| C11 | C12 | C25 | C09 | 18.9° | 0.0° |
| C12 | C11 | C10 | H112 | 119.2° | 118.9° |
| C12 | C11 | C10 | H111 | 119.2° | 118.9° |
| C12 | C11 | C10 | C09 | 25.4° | 24.8° |
| C12 | C11 | C10 | H101 | 139.5° | 97.7° |
| C11 | C12 | C13 | H132 | 145.3° | 35.0° |
| C11 | C12 | C13 | H131 | 26.0° | 155.0° |
| C12 | C11 | H112 | H111 | 122.2° | 122.3° |
| C32 | C10 | C09 | C25 | 112.8° | 138.4° |
| C32 | C10 | C11 | C09 | 121.4° | 109.8° |
| C32 | C10 | C11 | H101 | 124.5° | 127.7° |
| C32 | C10 | C09 | H101 | 116.4° | 124.0° |
| C32 | C10 | C09 | C02 | 126.3° | 100.5° |
| C32 | C10 | C11 | H112 | 144.8° | 15.7° |
| C32 | C10 | C11 | H111 | 23.2° | 106.5° |
| C10 | C32 | C38 | H381 | 88.3° | 156.6° |
| C10 | C32 | C38 | H382 | 149.5° | 80.8° |
| C10 | C32 | N33 | H331 | 154.1° | 35.0° |
| C25 | C09 | C10 | C11 | 14.4° | 24.7° |
| C25 | C09 | C10 | C02 | 121.0° | 121.0° |
| C25 | C09 | C02 | C01 | 95.4° | 128.4° |
| C25 | C09 | C02 | C03 | 82.3° | 51.6° |
| C25 | C09 | C10 | H101 | 130.8° | 97.5° |
| C25 | C09 | C39 | H391 | 147.4° | 8.2° |
| C25 | C09 | C39 | H392 | 26.1° | 129.6° |
| C14 | C15 | C16 | H152 | 120.3° | 120.0° |
| C14 | C15 | C16 | H151 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 153.2° | 180.0° |
| C15 | C14 | C13 | H132 | 147.7° | 60.0° |
| C15 | C14 | C13 | H131 | 28.4° | 60.0° |
| C14 | C15 | H152 | H151 | 118.9° | 120.0° |
| C15 | C14 | H141 | H142 | 118.6° | 120.0° |
| C14 | C15 | C16 | H162 | 86.3° | 60.1° |
| C14 | C15 | C16 | H161 | 32.8° | 59.9° |
| C27 | C28 | C29 | H291 | 179.6° | 180.0° |
| C11 | C10 | C09 | H101 | 116.5° | 122.3° |
| C11 | C10 | C09 | C02 | 106.6° | 145.8° |
| C10 | C11 | H112 | H111 | 122.2° | 122.2° |
| C11 | C10 | C32 | H321 | 139.2° | 170.3° |
| C10 | C09 | C02 | C01 | 144.4° | 114.8° |
| C10 | C09 | C02 | C03 | 37.9° | 65.2° |
| C09 | C10 | C11 | H112 | 93.8° | 94.1° |
| C09 | C10 | C11 | H111 | 144.7° | 143.7° |
| C09 | C10 | C32 | H321 | 99.1° | 81.7° |
| C10 | C09 | C39 | H391 | 94.6° | 121.1° |
| C10 | C09 | C39 | H392 | 144.1° | 117.5° |
| C09 | C02 | C01 | C03 | 177.7° | 180.0° |
| C09 | C02 | C03 | C08 | 75.6° | 110.5° |
| C09 | C02 | C03 | C04 | 105.1° | 69.8° |
| C02 | C09 | C10 | H101 | 9.9° | 23.5° |
| C09 | C02 | C01 | H012 | 177.7° | 6.3° |
| C09 | C02 | C01 | H011 | 2.3° | 173.8° |
| C02 | C09 | C39 | H391 | 25.3° | 116.6° |
| C02 | C09 | C39 | H392 | 96.0° | 4.8° |
| C15 | C16 | C17 | H162 | 120.5° | 119.9° |
| C15 | C16 | C17 | H161 | 120.5° | 120.0° |
| C15 | C16 | C17 | C18 | 114.1° | 180.0° |
| C16 | C15 | H152 | H151 | 119.0° | 120.0° |
| C15 | C16 | C17 | H171 | 125.5° | 60.0° |
| C15 | C16 | C17 | H172 | 6.4° | 60.0° |
| C16 | C15 | C14 | H141 | 41.2° | 60.0° |
| C16 | C15 | C14 | H142 | 77.9° | 60.0° |
| C15 | C16 | H162 | H161 | 118.6° | 120.0° |
| C01 | C02 | C03 | C08 | 102.2° | 69.5° |
| C01 | C02 | C03 | C04 | 77.2° | 110.2° |
| C02 | C01 | H012 | H011 | 180.0° | 179.9° |
| C02 | C03 | C08 | C04 | 179.4° | 179.7° |
| C02 | C03 | C08 | C07 | 179.7° | 179.7° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | C02 | C01 | H012 | 0.0° | 173.7° |
| C03 | C02 | C01 | H011 | 180.0° | 6.2° |
| C02 | C03 | C04 | H041 | 0.3° | 0.0° |
| C02 | C03 | C08 | H081 | 0.3° | 0.0° |
| C16 | C17 | C18 | H171 | 120.5° | 120.0° |
| C16 | C17 | C18 | H172 | 120.4° | 120.0° |
| C16 | C17 | C18 | C19 | 124.5° | 180.0° |
| C17 | C16 | C15 | H152 | 32.9° | 60.0° |
| C17 | C16 | C15 | H151 | 86.4° | 60.0° |
| C16 | C17 | H171 | H172 | 118.6° | 120.1° |
| C17 | C16 | H162 | H161 | 118.5° | 120.1° |
| C16 | C17 | C18 | H182 | 115.1° | 60.0° |
| C16 | C17 | C18 | H181 | 4.1° | 60.0° |
| C17 | C18 | C19 | H182 | 120.4° | 120.0° |
| C17 | C18 | C19 | H181 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 88.3° | NaN° |
| C18 | C17 | H171 | H172 | 118.6° | 119.9° |
| C18 | C17 | C16 | H162 | 6.4° | 60.0° |
| C18 | C17 | C16 | H161 | 125.4° | 60.0° |
| C17 | C18 | H182 | H181 | 118.8° | 120.0° |
| C17 | C18 | C19 | H191 | 31.9° | 60.0° |
| C17 | C18 | C19 | H192 | 151.5° | 60.0° |
| C03 | C08 | C07 | H081 | 180.0° | 179.6° |
| C08 | C03 | C04 | C05 | 0.3° | 0.3° |
| C03 | C08 | C07 | C06 | 0.0° | 0.7° |
| C08 | C03 | C04 | H041 | 179.7° | 179.7° |
| C03 | C08 | C07 | H071 | 179.9° | 179.6° |
| C04 | C03 | C08 | C07 | 0.4° | 0.7° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C04 | C03 | C08 | H081 | 179.7° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.5° | 0.4° |
| C08 | C07 | C06 | H061 | 179.5° | 179.7° |
| C04 | C05 | C06 | C07 | 0.5° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.5° | 180.0° |
| C18 | C19 | C20 | H191 | 120.2° | 120.0° |
| C18 | C19 | C20 | H192 | 120.2° | 120.0° |
| C18 | C19 | C20 | C21 | 151.6° | 180.0° |
| C19 | C18 | C17 | H171 | 4.0° | 60.0° |
| C19 | C18 | C17 | H172 | 115.1° | 60.0° |
| C18 | C19 | C20 | H202 | 31.0° | 60.0° |
| C18 | C19 | C20 | H201 | 87.8° | 60.0° |
| C19 | C18 | H182 | H181 | 118.8° | 119.9° |
| C18 | C19 | H191 | H192 | 119.3° | 120.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | H051 | 179.5° | 180.0° |
| C06 | C07 | C08 | H081 | 179.9° | 179.7° |
| C06 | C05 | C04 | H041 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 179.5° | 179.9° |
| C19 | C20 | C21 | H202 | 120.6° | 120.0° |
| C19 | C20 | C21 | H201 | 120.6° | 120.0° |
| C19 | C20 | C21 | C22 | 176.4° | 180.0° |
| C19 | C20 | H202 | H201 | 118.3° | 120.0° |
| C19 | C20 | C21 | H212 | 55.9° | 60.0° |
| C19 | C20 | C21 | H211 | 63.1° | 60.0° |
| C20 | C19 | C18 | H182 | 151.3° | 60.0° |
| C20 | C19 | C18 | H181 | 32.1° | 60.0° |
| C20 | C19 | H191 | H192 | 119.4° | 120.0° |
| C20 | C21 | C22 | O23 | 51.2° | 0.0° |
| C20 | C21 | C22 | H212 | 120.5° | 119.9° |
| C20 | C21 | C22 | H211 | 120.5° | 120.0° |
| C20 | C21 | C22 | O24 | 129.3° | 180.0° |
| C21 | C20 | H202 | H201 | 118.3° | 120.0° |
| C20 | C21 | H212 | H211 | 118.5° | 120.0° |
| C21 | C20 | C19 | H191 | 88.2° | 60.0° |
| C21 | C20 | C19 | H192 | 31.4° | 60.0° |
| O23 | C22 | C21 | O24 | 179.5° | 179.9° |
| O23 | C22 | C21 | H212 | 69.3° | 120.0° |
| O23 | C22 | C21 | H211 | 171.7° | 120.0° |
| O23 | C22 | O24 | H3 | 0.0° | 0.0° |
| C22 | C21 | C20 | H202 | 63.0° | 60.0° |
| C22 | C21 | C20 | H201 | 55.9° | 60.0° |
| C22 | C21 | H212 | H211 | 118.5° | 120.1° |
| C21 | C22 | O24 | H3 | 179.5° | 180.0° |
| O24 | C22 | C21 | H212 | 110.2° | 60.1° |
| O24 | C22 | C21 | H211 | 8.8° | 60.0° |
| H101 | C10 | C11 | H112 | 20.3° | 143.5° |
| H101 | C10 | C11 | H111 | 101.3° | 21.3° |
| H101 | C10 | C32 | H321 | 14.8° | 42.5° |
| H132 | C13 | C14 | H141 | 91.9° | 180.0° |
| H132 | C13 | C14 | H142 | 27.2° | 60.0° |
| H131 | C13 | C14 | H141 | 148.8° | 60.0° |
| H131 | C13 | C14 | H142 | 92.0° | 180.0° |
| H152 | C15 | C14 | H141 | 161.6° | 180.0° |
| H152 | C15 | C14 | H142 | 42.5° | 60.0° |
| H152 | C15 | C16 | H162 | 153.4° | 179.9° |
| H152 | C15 | C16 | H161 | 87.5° | 60.0° |
| H151 | C15 | C14 | H141 | 79.1° | 60.0° |
| H151 | C15 | C14 | H142 | 161.8° | 180.0° |
| H151 | C15 | C16 | H162 | 34.1° | 60.0° |
| H151 | C15 | C16 | H161 | 153.1° | 180.0° |
| H171 | C17 | C16 | H162 | 114.0° | 180.0° |
| H171 | C17 | C16 | H161 | 5.0° | 60.0° |
| H171 | C17 | C18 | H182 | 124.4° | NaN° |
| H171 | C17 | C18 | H181 | 116.4° | 60.0° |
| H172 | C17 | C16 | H162 | 126.9° | 59.9° |
| H172 | C17 | C16 | H161 | 114.1° | 180.0° |
| H172 | C17 | C18 | H182 | 5.3° | 60.0° |
| H172 | C17 | C18 | H181 | 124.5° | 180.0° |
| H202 | C20 | C21 | H212 | 176.5° | 60.0° |
| H202 | C20 | C21 | H211 | 57.5° | 180.0° |
| H202 | C20 | C19 | H191 | 151.2° | 180.0° |
| H202 | C20 | C19 | H192 | 89.2° | 60.0° |
| H201 | C20 | C21 | H212 | 64.6° | 180.0° |
| H201 | C20 | C21 | H211 | 176.3° | 60.0° |
| H201 | C20 | C19 | H191 | 32.4° | 60.0° |
| H201 | C20 | C19 | H192 | 152.0° | 180.0° |
| H281 | C28 | C27 | H271 | 1.3° | 0.0° |
| H281 | C28 | C29 | H291 | 0.4° | 0.1° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H051 | C05 | C06 | H061 | 0.6° | 0.0° |
| H061 | C06 | C07 | H071 | 0.5° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H182 | C18 | C19 | H191 | 88.5° | 60.0° |
| H182 | C18 | C19 | H192 | 31.1° | 180.0° |
| H181 | C18 | C19 | H191 | 152.3° | 180.0° |
| H181 | C18 | C19 | H192 | 88.2° | 60.0° |
| H291 | C29 | C30 | H301 | 0.3° | 0.1° |
| H301 | C30 | C31 | H311 | 0.1° | 0.1° |
| H321 | C32 | C38 | H381 | 154.2° | 38.2° |
| H321 | C32 | C38 | H382 | 32.1° | 160.8° |
| H321 | C32 | N33 | H331 | 79.7° | 158.1° |
| H381 | C38 | C39 | H391 | 155.6° | 97.3° |
| H381 | C38 | C39 | H392 | 34.3° | 24.1° |
| H382 | C38 | C39 | H391 | 33.5° | 25.3° |
| H382 | C38 | C39 | H392 | 87.8° | 146.7° |
