A1CNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C01 | C16 | sing | 1.53Å | 1.54Å | |
| C01 | O35 | sing | 1.43Å | 1.43Å | |
| C02 | C08 | sing | 1.53Å | 1.54Å | |
| C02 | N32 | sing | 1.46Å | 1.45Å | |
| C03 | N32 | sing | 1.35Å | 1.35Å | |
| C03 | O36 | doub | 1.21Å | 1.21Å | |
| C03 | O37 | sing | 1.35Å | 1.37Å | |
| C04 | C05 | sing | 1.54Å | 1.52Å | |
| C04 | C17 | sing | 1.54Å | 1.55Å | |
| C04 | O37 | sing | 1.45Å | 1.44Å | |
| C05 | O38 | sing | 1.44Å | 1.43Å | |
| C06 | C17 | sing | 1.55Å | 1.56Å | |
| C06 | O38 | sing | 1.45Å | 1.44Å | |
| C06 | O39 | sing | 1.44Å | 1.40Å | |
| C07 | C18 | sing | 1.54Å | 1.52Å | |
| C07 | O39 | sing | 1.44Å | 1.44Å | |
| C08 | C19 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C30 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S41 | sing | 1.76Å | 1.80Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C27 | sing | 1.53Å | 1.54Å | |
| C15 | N31 | sing | 1.46Å | 1.47Å | |
| C16 | N31 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.54Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | F42 | sing | 1.35Å | 1.35Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | F43 | sing | 1.35Å | 1.36Å | |
| C25 | C30 | sing | 1.53Å | 1.53Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C30 | O40 | sing | 1.43Å | 1.43Å | |
| N31 | S41 | sing | 1.66Å | 1.69Å | |
| O33 | S41 | doub | 1.42Å | 1.46Å | |
| O34 | S41 | doub | 1.42Å | 1.47Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| O35 | H351 | sing | 0.97Å | 0.95Å | |
| O40 | H401 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C16 | 114.4° | 109.5° |
| C02 | C01 | O35 | 107.0° | 109.5° |
| C01 | C02 | C08 | 113.2° | 109.5° |
| C01 | C02 | N32 | 108.8° | 109.5° |
| C02 | C01 | H011 | 108.1° | 109.4° |
| C01 | C02 | H021 | 107.9° | 109.5° |
| C16 | C01 | O35 | 109.6° | 109.5° |
| C01 | C16 | N31 | 112.6° | 109.5° |
| C16 | C01 | H011 | 108.1° | 109.4° |
| C01 | C16 | H161 | 108.7° | 109.4° |
| C01 | C16 | H162 | 108.7° | 109.4° |
| O35 | C01 | H011 | 109.6° | 109.5° |
| C01 | O35 | H351 | 109.5° | 114.0° |
| C08 | C02 | N32 | 110.0° | 109.5° |
| C02 | C08 | C19 | 112.0° | 109.5° |
| C08 | C02 | H021 | 107.8° | 109.5° |
| C02 | C08 | H081 | 108.8° | 109.4° |
| C02 | C08 | H082 | 108.8° | 109.5° |
| C02 | N32 | C03 | 124.2° | 120.0° |
| N32 | C02 | H021 | 109.0° | 109.4° |
| C02 | N32 | H321 | 117.9° | 120.0° |
| N32 | C03 | O36 | 126.3° | 120.0° |
| N32 | C03 | O37 | 108.2° | 120.0° |
| C03 | N32 | H321 | 117.9° | 120.0° |
| O36 | C03 | O37 | 125.5° | 120.0° |
| C03 | O37 | C04 | 118.8° | 117.0° |
| C05 | C04 | C17 | 101.8° | 104.2° |
| C05 | C04 | O37 | 106.3° | 110.4° |
| C04 | C05 | O38 | 104.1° | 104.8° |
| C05 | C04 | H041 | 111.5° | 110.5° |
| C04 | C05 | H052 | 110.8° | 110.4° |
| C04 | C05 | H051 | 110.8° | 110.4° |
| C17 | C04 | O37 | 112.8° | 110.5° |
| C04 | C17 | C06 | 103.8° | 104.6° |
| C04 | C17 | C18 | 116.9° | 108.8° |
| C04 | C17 | H171 | 110.7° | 112.8° |
| C17 | C04 | H041 | 111.1° | 110.5° |
| O37 | C04 | H041 | 112.7° | 110.5° |
| C05 | O38 | C06 | 108.3° | 106.0° |
| O38 | C05 | H052 | 110.8° | 110.3° |
| O38 | C05 | H051 | 110.8° | 110.4° |
| C17 | C06 | O38 | 106.0° | 104.1° |
| C17 | C06 | O39 | 108.9° | 104.7° |
| C06 | C17 | C18 | 103.5° | 104.0° |
| C06 | C17 | H171 | 110.5° | 113.1° |
| C17 | C06 | H061 | 108.7° | 112.7° |
| O38 | C06 | O39 | 111.8° | 108.4° |
| O38 | C06 | H061 | 110.3° | 113.3° |
| C06 | O39 | C07 | 110.7° | 105.6° |
| O39 | C06 | H061 | 110.9° | 113.0° |
| C18 | C07 | O39 | 106.8° | 104.8° |
| C07 | C18 | C17 | 105.0° | 104.2° |
| C18 | C07 | H072 | 110.1° | 110.3° |
| C18 | C07 | H071 | 110.2° | 110.4° |
| C07 | C18 | H181 | 110.6° | 110.5° |
| C07 | C18 | H182 | 110.6° | 110.5° |
| O39 | C07 | H072 | 110.2° | 110.4° |
| O39 | C07 | H071 | 110.1° | 110.4° |
| C08 | C19 | C20 | 119.7° | 120.0° |
| C08 | C19 | C24 | 120.6° | 119.9° |
| C19 | C08 | H081 | 108.8° | 109.4° |
| C19 | C08 | H082 | 108.8° | 109.5° |
| C10 | C09 | C14 | 119.1° | 120.0° |
| C10 | C09 | C30 | 119.1° | 120.0° |
| C09 | C10 | C11 | 121.1° | 120.0° |
| C09 | C10 | H101 | 119.4° | 120.1° |
| C14 | C09 | C30 | 121.8° | 120.0° |
| C09 | C14 | C13 | 120.4° | 120.0° |
| C09 | C14 | H141 | 119.8° | 120.0° |
| C09 | C30 | C25 | 112.0° | 109.5° |
| C09 | C30 | O40 | 107.8° | 109.4° |
| C09 | C30 | H301 | 108.4° | 109.5° |
| C10 | C11 | C12 | 118.9° | 120.0° |
| C11 | C10 | H101 | 119.5° | 120.0° |
| C10 | C11 | H111 | 120.6° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | S41 | 119.0° | 120.0° |
| C12 | C11 | H111 | 120.5° | 119.9° |
| C13 | C12 | S41 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| C12 | S41 | N31 | 106.9° | 107.2° |
| C12 | S41 | O33 | 107.8° | 106.4° |
| C12 | S41 | O34 | 107.0° | 106.4° |
| C14 | C13 | H131 | 120.3° | 120.0° |
| C13 | C14 | H141 | 119.8° | 120.1° |
| C27 | C15 | N31 | 114.4° | 109.5° |
| C15 | C27 | C28 | 110.2° | 109.5° |
| C15 | C27 | C29 | 111.4° | 109.5° |
| C27 | C15 | H151 | 108.2° | 109.5° |
| C27 | C15 | H152 | 108.2° | 109.4° |
| C15 | C27 | H271 | 107.2° | 109.4° |
| C15 | N31 | C16 | 117.1° | 120.0° |
| C15 | N31 | S41 | 116.7° | 120.0° |
| N31 | C15 | H151 | 108.2° | 109.5° |
| N31 | C15 | H152 | 108.2° | 109.5° |
| C16 | N31 | S41 | 117.0° | 120.0° |
| N31 | C16 | H161 | 108.7° | 109.5° |
| N31 | C16 | H162 | 108.7° | 109.5° |
| C18 | C17 | H171 | 110.9° | 112.8° |
| C17 | C18 | H181 | 110.6° | 110.5° |
| C17 | C18 | H182 | 110.6° | 110.5° |
| C20 | C19 | C24 | 119.6° | 120.1° |
| C19 | C20 | C21 | 118.8° | 120.0° |
| C19 | C20 | H201 | 120.6° | 120.0° |
| C19 | C24 | C23 | 119.0° | 120.0° |
| C19 | C24 | H241 | 120.5° | 120.0° |
| C20 | C21 | C22 | 123.2° | 120.0° |
| C20 | C21 | F42 | 118.5° | 120.0° |
| C21 | C20 | H201 | 120.6° | 120.0° |
| C22 | C21 | F42 | 118.2° | 120.0° |
| C21 | C22 | C23 | 116.4° | 119.9° |
| C21 | C22 | H221 | 121.8° | 120.1° |
| C22 | C23 | C24 | 123.0° | 120.0° |
| C22 | C23 | F43 | 118.6° | 119.9° |
| C23 | C22 | H221 | 121.8° | 120.0° |
| C24 | C23 | F43 | 118.4° | 120.0° |
| C23 | C24 | H241 | 120.5° | 120.0° |
| C25 | C30 | O40 | 110.8° | 109.5° |
| C30 | C25 | H251 | 109.5° | 109.5° |
| C30 | C25 | H252 | 109.5° | 109.5° |
| C30 | C25 | H253 | 109.5° | 109.5° |
| C25 | C30 | H301 | 108.2° | 109.5° |
| C26 | C28 | C27 | 116.4° | 109.4° |
| C28 | C26 | H263 | 109.5° | 109.5° |
| C28 | C26 | H261 | 109.5° | 109.5° |
| C28 | C26 | H262 | 109.5° | 109.4° |
| C26 | C28 | H281 | 107.7° | 109.5° |
| C26 | C28 | H282 | 107.7° | 109.5° |
| C28 | C27 | C29 | 113.5° | 109.5° |
| C27 | C28 | H281 | 107.7° | 109.4° |
| C27 | C28 | H282 | 107.7° | 109.5° |
| C28 | C27 | H271 | 107.1° | 109.5° |
| C29 | C27 | H271 | 107.2° | 109.5° |
| C27 | C29 | H292 | 109.5° | 109.5° |
| C27 | C29 | H293 | 109.4° | 109.5° |
| C27 | C29 | H291 | 109.5° | 109.5° |
| O40 | C30 | H301 | 109.6° | 109.5° |
| C30 | O40 | H401 | 109.5° | 114.0° |
| N31 | S41 | O33 | 106.1° | 106.4° |
| N31 | S41 | O34 | 107.1° | 106.4° |
| O33 | S41 | O34 | 121.2° | 123.1° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H263 | C26 | H261 | 109.5° | 109.5° |
| H263 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 110.4° |
| H072 | C07 | H071 | 109.5° | 110.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 110.6° |
| H251 | C25 | H252 | 109.4° | 109.4° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C16 | O35 | 120.1° | 120.0° |
| C02 | C01 | C16 | H011 | 120.5° | 120.0° |
| C02 | C01 | O35 | H011 | 117.0° | 120.0° |
| C01 | C02 | C08 | N32 | 122.0° | 120.0° |
| C01 | C02 | C08 | H021 | 119.3° | 120.0° |
| C01 | C02 | N32 | H021 | 117.4° | 120.0° |
| C01 | C02 | N32 | C03 | 124.8° | 155.0° |
| C01 | C02 | C08 | C19 | 177.2° | 175.0° |
| C02 | C01 | C16 | N31 | 68.2° | 175.0° |
| C01 | C02 | C08 | H081 | 62.5° | 65.1° |
| C01 | C02 | C08 | H082 | 56.8° | 54.9° |
| C02 | C01 | C16 | H161 | 52.3° | 55.0° |
| C02 | C01 | C16 | H162 | 171.3° | 65.0° |
| C01 | C02 | N32 | H321 | 55.2° | 25.0° |
| C02 | C01 | O35 | H351 | 180.0° | 60.0° |
| C16 | C01 | O35 | H011 | 118.5° | 120.0° |
| C16 | C01 | C02 | C08 | 74.1° | 65.0° |
| C16 | C01 | C02 | N32 | 163.2° | 175.0° |
| C01 | C16 | N31 | C15 | 103.1° | 85.0° |
| C01 | C16 | N31 | H161 | 120.5° | 119.9° |
| C01 | C16 | N31 | H162 | 120.5° | 120.0° |
| C01 | C16 | N31 | S41 | 111.1° | 95.0° |
| C16 | C01 | C02 | H021 | 45.1° | 55.0° |
| C01 | C16 | H161 | H162 | 118.5° | 120.0° |
| C16 | C01 | O35 | H351 | 55.5° | 60.0° |
| O35 | C01 | C02 | C08 | 47.4° | 55.1° |
| O35 | C01 | C02 | N32 | 75.3° | 65.0° |
| O35 | C01 | C16 | N31 | 171.7° | 65.0° |
| O35 | C01 | C02 | H021 | 166.7° | 175.0° |
| O35 | C01 | C16 | H161 | 67.8° | 175.0° |
| O35 | C01 | C16 | H162 | 51.2° | 55.0° |
| C08 | C02 | N32 | H021 | 118.0° | 120.0° |
| C08 | C02 | N32 | C03 | 110.5° | 85.0° |
| C02 | C08 | C19 | H081 | 120.4° | 119.9° |
| C02 | C08 | C19 | H082 | 120.4° | 120.1° |
| C02 | C08 | C19 | C20 | 62.4° | 89.9° |
| C02 | C08 | C19 | C24 | 117.3° | 90.1° |
| C08 | C02 | C01 | H011 | 165.4° | 175.1° |
| C02 | C08 | H081 | H082 | 118.8° | 120.0° |
| C08 | C02 | N32 | H321 | 69.4° | 95.0° |
| C02 | N32 | C03 | H321 | 180.0° | 180.0° |
| C02 | N32 | C03 | O36 | 9.7° | 0.0° |
| C02 | N32 | C03 | O37 | 170.2° | 180.0° |
| N32 | C02 | C08 | C19 | 60.8° | 65.0° |
| N32 | C02 | C01 | H011 | 42.7° | 55.0° |
| N32 | C02 | C08 | H081 | 59.6° | 55.0° |
| N32 | C02 | C08 | H082 | 178.8° | 175.0° |
| N32 | C03 | O36 | O37 | 179.8° | 180.0° |
| N32 | C03 | O37 | C04 | 179.5° | 180.0° |
| C03 | N32 | C02 | H021 | 7.5° | 35.0° |
| O36 | C03 | O37 | C04 | 0.6° | 0.0° |
| O36 | C03 | N32 | H321 | 170.4° | 180.0° |
| C03 | O37 | C04 | C05 | 142.0° | 91.5° |
| C03 | O37 | C04 | C17 | 107.4° | 153.8° |
| C03 | O37 | C04 | H041 | 19.6° | 31.1° |
| O37 | C03 | N32 | H321 | 9.8° | 0.0° |
| C05 | C04 | C17 | O37 | 113.5° | 118.6° |
| C05 | C04 | C17 | H041 | 118.8° | 118.7° |
| C05 | C04 | O37 | H041 | 122.4° | 122.6° |
| C04 | C05 | O38 | H052 | 119.1° | 118.8° |
| C04 | C05 | O38 | H051 | 119.1° | 118.8° |
| C05 | C04 | C17 | C06 | 25.9° | 1.1° |
| C04 | C05 | O38 | C06 | 38.5° | 40.3° |
| C05 | C04 | C17 | C18 | 139.1° | 109.6° |
| C05 | C04 | C17 | H171 | 92.7° | 124.4° |
| C04 | C05 | H052 | H051 | 122.5° | 122.4° |
| C17 | C04 | O37 | H041 | 126.9° | 122.6° |
| C17 | C04 | C05 | O38 | 39.2° | 24.5° |
| C04 | C17 | C06 | C18 | 122.5° | 114.1° |
| C04 | C17 | C06 | H171 | 118.7° | 123.2° |
| C04 | C17 | C06 | O38 | 4.3° | 22.4° |
| C04 | C17 | C06 | O39 | 116.1° | 91.4° |
| C04 | C17 | C18 | C07 | 95.8° | 112.1° |
| C04 | C17 | C18 | H171 | 128.1° | 126.0° |
| C17 | C04 | C05 | H052 | 79.9° | 143.3° |
| C17 | C04 | C05 | H051 | 158.3° | 94.3° |
| C04 | C17 | C06 | H061 | 122.9° | 145.5° |
| C04 | C17 | C18 | H181 | 144.9° | 6.5° |
| C04 | C17 | C18 | H182 | 23.5° | 129.2° |
| O37 | C04 | C05 | O38 | 79.0° | 143.1° |
| O37 | C04 | C17 | C06 | 87.6° | 119.7° |
| O37 | C04 | C17 | C18 | 25.6° | 9.1° |
| O37 | C04 | C17 | H171 | 153.8° | 116.9° |
| O37 | C04 | C05 | H052 | 161.8° | 98.1° |
| O37 | C04 | C05 | H051 | 40.1° | 24.3° |
| C05 | O38 | C06 | C17 | 21.1° | 39.2° |
| C05 | O38 | C06 | O39 | 139.6° | 71.9° |
| O38 | C05 | C04 | H041 | 157.8° | 94.3° |
| O38 | C05 | H052 | H051 | 122.5° | 122.3° |
| C05 | O38 | C06 | H061 | 96.4° | 162.0° |
| C17 | C06 | O38 | O39 | 118.6° | 111.1° |
| C17 | C06 | O38 | H061 | 117.5° | 122.7° |
| C17 | C06 | O39 | H061 | 119.6° | 123.0° |
| C06 | C17 | C18 | C07 | 17.6° | 1.1° |
| C17 | C06 | O39 | C07 | 8.4° | 39.7° |
| C06 | C17 | C18 | H171 | 118.5° | 122.9° |
| C06 | C17 | C04 | H041 | 144.6° | 117.6° |
| C06 | C17 | C18 | H181 | 101.7° | 117.6° |
| C06 | C17 | C18 | H182 | 136.9° | 119.8° |
| O38 | C06 | O39 | H061 | 123.6° | 126.4° |
| O38 | C06 | O39 | C07 | 108.4° | 150.4° |
| O38 | C06 | C17 | C18 | 126.8° | 136.5° |
| O38 | C06 | C17 | H171 | 114.4° | 100.8° |
| C06 | O38 | C05 | H052 | 80.6° | 159.1° |
| C06 | O38 | C05 | H051 | 157.7° | 78.5° |
| C06 | O39 | C07 | C18 | 20.0° | 40.5° |
| O39 | C06 | C17 | C18 | 6.4° | 22.8° |
| O39 | C06 | C17 | H171 | 125.2° | 145.5° |
| C06 | O39 | C07 | H072 | 99.6° | 159.3° |
| C06 | O39 | C07 | H071 | 139.6° | 78.3° |
| C18 | C07 | O39 | H072 | 119.6° | 118.8° |
| C18 | C07 | O39 | H071 | 119.6° | 118.8° |
| C07 | C18 | C17 | H181 | 119.3° | 118.6° |
| C07 | C18 | C17 | H182 | 119.3° | 118.7° |
| C07 | C18 | C17 | H171 | 136.1° | 121.8° |
| C18 | C07 | H072 | H071 | 121.3° | 122.3° |
| C07 | C18 | H181 | H182 | 122.1° | 122.6° |
| O39 | C07 | C18 | C17 | 23.1° | 24.6° |
| C07 | O39 | C06 | H061 | 128.0° | 83.2° |
| O39 | C07 | H072 | H071 | 121.2° | 122.4° |
| O39 | C07 | C18 | H181 | 96.2° | 94.1° |
| O39 | C07 | C18 | H182 | 142.4° | 143.3° |
| C08 | C19 | C20 | C24 | 179.8° | 180.0° |
| C08 | C19 | C20 | C21 | 179.8° | 180.0° |
| C08 | C19 | C24 | C23 | 179.7° | 179.4° |
| C08 | C19 | C20 | H201 | 0.2° | 0.3° |
| C08 | C19 | C24 | H241 | 0.3° | 0.0° |
| C19 | C08 | C02 | H021 | 57.9° | 55.0° |
| C19 | C08 | H081 | H082 | 118.8° | 120.0° |
| C10 | C09 | C14 | C30 | 179.9° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C09 | C14 | C13 | 0.0° | 0.5° |
| C10 | C09 | C30 | C25 | 122.5° | 95.0° |
| C10 | C09 | C30 | O40 | 115.3° | 145.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.7° |
| C10 | C09 | C14 | H141 | 180.0° | 179.7° |
| C10 | C09 | C30 | H301 | 3.2° | 25.0° |
| C14 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C14 | C13 | C12 | 0.1° | 0.8° |
| C09 | C14 | C13 | H141 | 180.0° | 179.2° |
| C14 | C09 | C30 | C25 | 57.5° | 84.9° |
| C14 | C09 | C30 | O40 | 64.7° | 35.1° |
| C14 | C09 | C10 | H101 | 179.9° | 179.8° |
| C09 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C09 | C30 | H301 | 176.7° | 155.0° |
| C30 | C09 | C10 | C11 | 180.0° | 180.0° |
| C30 | C09 | C14 | C13 | 180.0° | 179.4° |
| C09 | C30 | C25 | O40 | 120.5° | 120.0° |
| C09 | C30 | C25 | H301 | 119.4° | 120.0° |
| C09 | C30 | O40 | H301 | 117.8° | 120.0° |
| C30 | C09 | C10 | H101 | 0.0° | 0.3° |
| C30 | C09 | C14 | H141 | 0.1° | 0.2° |
| C09 | C30 | C25 | H251 | 180.0° | 60.1° |
| C09 | C30 | C25 | H252 | 60.0° | 180.0° |
| C09 | C30 | C25 | H253 | 60.0° | 60.0° |
| C09 | C30 | O40 | H401 | 180.0° | 60.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | S41 | 180.0° | 180.0° |
| C11 | C12 | C13 | S41 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C11 | C12 | S41 | N31 | 91.0° | 84.0° |
| C11 | C12 | S41 | O33 | 155.4° | 162.5° |
| C11 | C12 | S41 | O34 | 23.5° | 29.6° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| C11 | C12 | C13 | H131 | 179.9° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.2° |
| C13 | C12 | S41 | N31 | 88.8° | 96.0° |
| C13 | C12 | S41 | O33 | 24.8° | 17.5° |
| C13 | C12 | S41 | O34 | 156.7° | 150.4° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| S41 | C12 | C13 | C14 | 180.0° | 179.5° |
| C12 | S41 | N31 | C15 | 59.6° | 94.3° |
| C12 | S41 | N31 | C16 | 86.4° | 85.7° |
| C12 | S41 | N31 | O33 | 114.8° | 113.6° |
| C12 | S41 | N31 | O34 | 114.4° | 113.6° |
| C12 | S41 | O33 | O34 | 123.6° | 123.0° |
| S41 | C12 | C13 | H131 | 0.0° | 0.3° |
| S41 | C12 | C11 | H111 | 0.0° | 0.0° |
| C27 | C15 | N31 | H151 | 120.7° | 120.0° |
| C27 | C15 | N31 | H152 | 120.7° | 119.9° |
| C27 | C15 | N31 | C16 | 80.3° | 65.6° |
| C15 | C27 | C28 | C26 | 71.4° | 175.0° |
| C15 | C27 | C28 | C29 | 125.6° | 120.0° |
| C15 | C27 | C28 | H271 | 116.2° | 120.0° |
| C15 | C27 | C29 | H271 | 117.0° | 120.0° |
| C27 | C15 | N31 | S41 | 133.8° | 114.4° |
| C27 | C15 | H151 | H152 | 117.8° | 119.9° |
| C15 | C27 | C28 | H281 | 167.6° | 55.0° |
| C15 | C27 | C28 | H282 | 49.7° | 65.0° |
| C15 | C27 | C29 | H292 | 180.0° | 54.1° |
| C15 | C27 | C29 | H293 | 60.0° | 174.0° |
| C15 | C27 | C29 | H291 | 60.0° | 65.9° |
| C15 | N31 | C16 | S41 | 145.8° | 180.0° |
| N31 | C15 | C27 | C28 | 175.1° | 175.4° |
| N31 | C15 | C27 | C29 | 58.1° | 64.6° |
| C15 | N31 | S41 | O33 | 55.2° | 19.3° |
| C15 | N31 | S41 | O34 | 174.0° | 152.1° |
| N31 | C15 | H151 | H152 | 117.8° | 120.0° |
| C15 | N31 | C16 | H161 | 136.4° | 35.0° |
| C15 | N31 | C16 | H162 | 17.3° | 155.0° |
| N31 | C15 | C27 | H271 | 58.9° | 55.4° |
| C16 | N31 | S41 | O33 | 158.9° | 160.7° |
| C16 | N31 | S41 | O34 | 28.0° | 27.9° |
| C16 | N31 | C15 | H151 | 40.4° | 54.4° |
| C16 | N31 | C15 | H152 | 159.0° | 174.5° |
| N31 | C16 | C01 | H011 | 52.3° | 55.0° |
| N31 | C16 | H161 | H162 | 118.6° | 120.1° |
| C18 | C17 | C04 | H041 | 102.1° | 131.7° |
| C18 | C17 | C06 | H061 | 114.6° | 100.4° |
| C17 | C18 | C07 | H072 | 96.5° | 143.4° |
| C17 | C18 | C07 | H071 | 142.7° | 94.3° |
| C17 | C18 | H181 | H182 | 122.1° | 122.6° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | F42 | 179.9° | 179.7° |
| C20 | C19 | C24 | C23 | 0.1° | 0.6° |
| C20 | C19 | C24 | H241 | 179.9° | 180.0° |
| C20 | C19 | C08 | H081 | 177.2° | 30.0° |
| C20 | C19 | C08 | H082 | 57.9° | 150.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.8° |
| C19 | C24 | C23 | H241 | 180.0° | 179.4° |
| C19 | C24 | C23 | F43 | 179.9° | 179.7° |
| C24 | C19 | C20 | H201 | 180.0° | 179.7° |
| C24 | C19 | C08 | H081 | 3.0° | 150.0° |
| C24 | C19 | C08 | H082 | 122.3° | 30.0° |
| C20 | C21 | C22 | F42 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.5° |
| C21 | C22 | C23 | F43 | 180.0° | 180.0° |
| C22 | C21 | C20 | H201 | 179.8° | 179.9° |
| F42 | C21 | C22 | C23 | 180.0° | 180.0° |
| F42 | C21 | C20 | H201 | 0.0° | 0.0° |
| F42 | C21 | C22 | H221 | 0.0° | 0.0° |
| C22 | C23 | C24 | F43 | 180.0° | 179.5° |
| C22 | C23 | C24 | H241 | 179.9° | 179.7° |
| C24 | C23 | C22 | H221 | 180.0° | 179.5° |
| F43 | C23 | C22 | H221 | 0.0° | 0.0° |
| F43 | C23 | C24 | H241 | 0.1° | 0.3° |
| C25 | C30 | O40 | H301 | 119.3° | 120.1° |
| C30 | C25 | H251 | H252 | 120.0° | 120.0° |
| C30 | C25 | H251 | H253 | 120.0° | 120.1° |
| C30 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C30 | O40 | H401 | 57.1° | 60.0° |
| C26 | C28 | C27 | H281 | 121.0° | 120.0° |
| C26 | C28 | C27 | H282 | 121.0° | 120.0° |
| C26 | C28 | C27 | C29 | 54.3° | 65.0° |
| C28 | C26 | H263 | H261 | 120.0° | 120.1° |
| C28 | C26 | H263 | H262 | 120.0° | 120.0° |
| C28 | C26 | H261 | H262 | 120.0° | 119.9° |
| C26 | C28 | H281 | H282 | 116.8° | 120.1° |
| C26 | C28 | C27 | H271 | 172.4° | 55.0° |
| C28 | C27 | C29 | H271 | 118.0° | 120.0° |
| C28 | C27 | C15 | H151 | 54.3° | 55.3° |
| C28 | C27 | C15 | H152 | 64.2° | 64.6° |
| C27 | C28 | C26 | H263 | 180.0° | 60.0° |
| C27 | C28 | C26 | H261 | 60.0° | 60.0° |
| C27 | C28 | C26 | H262 | 60.0° | 180.0° |
| C27 | C28 | H281 | H282 | 116.9° | 120.0° |
| C28 | C27 | C29 | H292 | 55.0° | 65.9° |
| C28 | C27 | C29 | H293 | 175.0° | 54.0° |
| C28 | C27 | C29 | H291 | 65.0° | 174.0° |
| C29 | C27 | C15 | H151 | 178.8° | 175.4° |
| C29 | C27 | C15 | H152 | 62.7° | 55.4° |
| C29 | C27 | C28 | H281 | 66.7° | 175.0° |
| C29 | C27 | C28 | H282 | 175.3° | 55.0° |
| C27 | C29 | H292 | H293 | 120.0° | 120.0° |
| C27 | C29 | H292 | H291 | 120.0° | 120.0° |
| C27 | C29 | H293 | H291 | 120.0° | 120.1° |
| O40 | C30 | C25 | H251 | 59.5° | 180.0° |
| O40 | C30 | C25 | H252 | 60.5° | 60.0° |
| O40 | C30 | C25 | H253 | 179.5° | 60.0° |
| N31 | S41 | O33 | O34 | 122.3° | 122.9° |
| S41 | N31 | C15 | H151 | 105.4° | 125.5° |
| S41 | N31 | C15 | H152 | 13.1° | 5.5° |
| S41 | N31 | C16 | H161 | 9.4° | 145.0° |
| S41 | N31 | C16 | H162 | 128.4° | 25.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.0° |
| H131 | C13 | C14 | H141 | 0.0° | 0.8° |
| H151 | C15 | C27 | H271 | 61.8° | 64.6° |
| H152 | C15 | C27 | H271 | 179.6° | 175.4° |
| H171 | C17 | C04 | H041 | 26.0° | 5.7° |
| H171 | C17 | C06 | H061 | 4.2° | 22.3° |
| H171 | C17 | C18 | H181 | 16.8° | 119.5° |
| H171 | C17 | C18 | H182 | 104.6° | 3.1° |
| H263 | C26 | H261 | H262 | 120.0° | 120.0° |
| H263 | C26 | C28 | H281 | 59.0° | 59.9° |
| H263 | C26 | C28 | H282 | 59.0° | 180.0° |
| H261 | C26 | C28 | H281 | 61.0° | 180.0° |
| H261 | C26 | C28 | H282 | 179.0° | 59.9° |
| H262 | C26 | C28 | H281 | 179.0° | 60.1° |
| H262 | C26 | C28 | H282 | 61.0° | 60.0° |
| H281 | C28 | C27 | H271 | 51.4° | 65.0° |
| H282 | C28 | C27 | H271 | 66.6° | 175.0° |
| H011 | C01 | C02 | H021 | 75.4° | 65.0° |
| H011 | C01 | C16 | H161 | 172.8° | 64.9° |
| H011 | C01 | C16 | H162 | 68.2° | 175.0° |
| H011 | C01 | O35 | H351 | 63.0° | 180.0° |
| H021 | C02 | C08 | H081 | 178.3° | 175.0° |
| H021 | C02 | C08 | H082 | 62.5° | 65.0° |
| H021 | C02 | N32 | H321 | 172.6° | 145.0° |
| H041 | C04 | C05 | H052 | 38.6° | 24.5° |
| H041 | C04 | C05 | H051 | 83.1° | 146.9° |
| H072 | C07 | C18 | H181 | 144.2° | 24.7° |
| H072 | C07 | C18 | H182 | 22.8° | 97.9° |
| H071 | C07 | C18 | H181 | 23.4° | 147.1° |
| H071 | C07 | C18 | H182 | 98.0° | 24.4° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H251 | C25 | C30 | H301 | 60.6° | 59.9° |
| H252 | C25 | C30 | H301 | 179.4° | 60.0° |
| H253 | C25 | C30 | H301 | 59.4° | 180.0° |
| H271 | C27 | C29 | H292 | 63.0° | 174.1° |
| H271 | C27 | C29 | H293 | 57.0° | 66.0° |
| H271 | C27 | C29 | H291 | 177.0° | 54.0° |
| H292 | C29 | H293 | H291 | 120.0° | 120.0° |
| H301 | C30 | O40 | H401 | 62.2° | 180.0° |
