A1BX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.40Å | 1.45Å | Aromatic |
| N05 | C04 | doub | 1.30Å | 1.35Å | Aromatic |
| N06 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
| C07 | N06 | sing | 1.40Å | 1.49Å | |
| N08 | C07 | doub | 1.33Å | 1.31Å | Aromatic |
| C09 | N08 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | N10 | sing | 1.50Å | 1.53Å | |
| C12 | C11 | sing | 1.56Å | 1.34Å | |
| O13 | C12 | sing | 1.45Å | 1.30Å | |
| C14 | O13 | sing | 1.44Å | 1.27Å | |
| C15 | C14 | sing | 1.56Å | 1.32Å | |
| C16 | C15 | sing | 1.57Å | 1.59Å | |
| N10 | C09 | sing | 1.39Å | 1.45Å | |
| C17 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.37Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.44Å | |
| C21 | N19 | sing | 1.37Å | 1.36Å | Aromatic |
| C23 | N22 | sing | 1.47Å | 1.47Å | |
| C24 | C23 | sing | 1.51Å | 1.57Å | |
| C26 | C25 | sing | 1.55Å | 1.53Å | |
| C27 | C26 | sing | 1.54Å | 1.40Å | |
| C25 | C24 | sing | 1.54Å | 1.66Å | |
| N28 | C24 | sing | 1.48Å | 1.33Å | |
| C29 | N28 | sing | 1.47Å | 1.41Å | |
| C30 | C29 | sing | 1.54Å | 1.55Å | |
| N22 | C21 | sing | 1.38Å | 1.53Å | |
| N31 | C21 | doub | 1.31Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C32 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C04 | C03 | sing | 1.46Å | 1.49Å | Aromatic |
| C33 | C03 | sing | 1.41Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.39Å | 1.46Å | Aromatic |
| C35 | C34 | sing | 1.39Å | 1.40Å | Aromatic |
| C37 | C36 | doub | 1.40Å | 1.40Å | Aromatic |
| C39 | O38 | sing | 1.43Å | 1.46Å | |
| O38 | C37 | sing | 1.36Å | 1.43Å | |
| C40 | C37 | sing | 1.39Å | 1.42Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.37Å | Aromatic |
| N42 | C41 | sing | 1.32Å | 1.32Å | Aromatic |
| C43 | N42 | doub | 1.32Å | 1.34Å | Aromatic |
| C36 | C35 | sing | 1.48Å | 1.54Å | |
| N44 | C35 | doub | 1.33Å | 1.35Å | Aromatic |
| C02 | N44 | sing | 1.31Å | 1.34Å | Aromatic |
| N06 | C33 | sing | 1.37Å | 1.41Å | Aromatic |
| C07 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
| N10 | C15 | sing | 1.50Å | 1.51Å | |
| C12 | C16 | sing | 1.57Å | 1.60Å | |
| C17 | N31 | sing | 1.36Å | 1.36Å | Aromatic |
| N22 | C30 | sing | 1.47Å | 1.43Å | |
| C27 | N28 | sing | 1.49Å | 1.66Å | |
| C36 | C43 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.9° | 119.8° |
| C01 | C02 | N44 | 120.5° | 119.9° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C03 | C04 | 132.8° | 134.7° |
| C02 | C03 | C33 | 120.5° | 119.1° |
| C03 | C02 | N44 | 118.6° | 120.3° |
| C04 | N05 | N06 | 108.5° | 110.2° |
| N05 | C04 | C03 | 107.5° | 107.8° |
| N05 | C04 | H041 | 126.2° | 126.1° |
| N05 | N06 | C07 | 123.3° | 125.5° |
| N05 | N06 | C33 | 111.8° | 109.1° |
| N06 | C07 | N08 | 119.4° | 119.4° |
| C07 | N06 | C33 | 124.9° | 125.5° |
| N06 | C07 | C32 | 119.9° | 119.5° |
| C07 | N08 | C09 | 122.0° | 122.2° |
| N08 | C07 | C32 | 120.6° | 121.1° |
| N08 | C09 | N10 | 118.5° | 119.9° |
| N08 | C09 | C17 | 120.9° | 120.3° |
| N10 | C11 | C12 | 103.6° | 105.2° |
| C11 | N10 | C09 | 126.0° | 111.0° |
| C11 | N10 | C15 | 100.7° | 104.7° |
| N10 | C11 | H111 | 110.9° | 110.3° |
| N10 | C11 | H112 | 110.9° | 110.3° |
| C11 | C12 | O13 | 110.2° | 104.2° |
| C11 | C12 | C16 | 94.1° | 99.7° |
| C12 | C11 | H111 | 110.9° | 110.7° |
| C12 | C11 | H112 | 110.9° | 109.9° |
| C11 | C12 | H121 | 117.6° | 116.1° |
| C12 | O13 | C14 | 112.8° | 107.3° |
| O13 | C12 | C16 | 99.3° | 101.3° |
| O13 | C12 | H121 | 118.5° | 116.0° |
| O13 | C14 | C15 | 106.5° | 105.4° |
| O13 | C14 | H141 | 110.2° | 110.2° |
| O13 | C14 | H142 | 110.2° | 110.3° |
| C14 | C15 | C16 | 93.7° | 98.9° |
| C14 | C15 | N10 | 106.0° | 103.7° |
| C14 | C15 | H151 | 120.8° | 116.6° |
| C15 | C14 | H141 | 110.2° | 110.2° |
| C15 | C14 | H142 | 110.2° | 110.2° |
| C16 | C15 | N10 | 100.7° | 101.8° |
| C15 | C16 | C12 | 88.5° | 93.7° |
| C16 | C15 | H151 | 115.3° | 116.8° |
| C15 | C16 | H162 | 114.4° | 112.5° |
| C15 | C16 | H161 | 114.4° | 112.4° |
| N10 | C09 | C17 | 120.6° | 119.9° |
| C09 | N10 | C15 | 132.1° | 111.5° |
| C09 | C17 | C18 | 119.7° | 118.7° |
| C09 | C17 | N31 | 133.1° | 134.2° |
| C17 | C18 | N19 | 107.6° | 106.2° |
| C17 | C18 | C32 | 117.4° | 118.7° |
| C18 | C17 | N31 | 107.2° | 107.0° |
| C20 | N19 | C21 | 128.6° | 126.3° |
| C20 | N19 | C18 | 123.1° | 126.3° |
| N19 | C20 | H201 | 109.5° | 109.5° |
| N19 | C20 | H203 | 109.5° | 109.4° |
| N19 | C20 | H202 | 109.4° | 109.5° |
| N19 | C21 | N22 | 130.6° | 125.1° |
| N19 | C21 | N31 | 108.0° | 109.8° |
| C21 | N19 | C18 | 108.3° | 107.3° |
| N22 | C23 | C24 | 113.1° | 111.4° |
| C23 | N22 | C21 | 125.5° | 111.0° |
| C23 | N22 | C30 | 111.9° | 109.6° |
| N22 | C23 | H232 | 108.5° | 109.1° |
| N22 | C23 | H231 | 108.6° | 109.1° |
| C23 | C24 | C25 | 106.2° | 112.2° |
| C23 | C24 | N28 | 114.5° | 113.5° |
| C24 | C23 | H232 | 108.6° | 109.1° |
| C24 | C23 | H231 | 108.6° | 109.0° |
| C23 | C24 | H241 | 108.5° | 109.2° |
| C25 | C26 | C27 | 106.8° | 105.1° |
| C26 | C25 | C24 | 105.4° | 102.1° |
| C26 | C25 | H251 | 110.5° | 110.9° |
| C26 | C25 | H252 | 110.4° | 111.1° |
| C25 | C26 | H262 | 110.1° | 110.3° |
| C25 | C26 | H261 | 110.1° | 110.3° |
| C26 | C27 | N28 | 107.9° | 106.3° |
| C27 | C26 | H262 | 110.1° | 110.3° |
| C27 | C26 | H261 | 110.2° | 110.4° |
| C26 | C27 | H272 | 109.9° | 110.0° |
| C26 | C27 | H271 | 109.9° | 110.0° |
| C25 | C24 | N28 | 107.8° | 103.2° |
| C25 | C24 | H241 | 107.5° | 109.2° |
| C24 | C25 | H251 | 110.5° | 110.8° |
| C24 | C25 | H252 | 110.5° | 110.9° |
| C24 | N28 | C29 | 110.9° | 112.7° |
| C24 | N28 | C27 | 106.7° | 104.5° |
| N28 | C24 | H241 | 112.0° | 109.2° |
| N28 | C29 | C30 | 108.0° | 109.6° |
| C29 | N28 | C27 | 124.3° | 107.6° |
| N28 | C29 | H292 | 109.8° | 109.8° |
| N28 | C29 | H291 | 109.8° | 109.8° |
| C29 | C30 | N22 | 113.9° | 108.4° |
| C29 | C30 | H302 | 108.3° | 109.7° |
| C29 | C30 | H301 | 108.3° | 109.7° |
| C30 | C29 | H292 | 109.9° | 109.2° |
| C30 | C29 | H291 | 109.8° | 109.2° |
| N22 | C21 | N31 | 121.4° | 125.1° |
| C21 | N22 | C30 | 122.5° | 111.0° |
| C21 | N31 | C17 | 108.9° | 109.6° |
| N19 | C18 | C32 | 135.1° | 135.0° |
| C18 | C32 | C07 | 119.4° | 119.0° |
| C18 | C32 | H321 | 120.3° | 120.5° |
| C04 | C03 | C33 | 106.6° | 106.2° |
| C03 | C04 | H041 | 126.3° | 126.1° |
| C03 | C33 | C34 | 118.0° | 118.3° |
| C03 | C33 | N06 | 105.6° | 106.8° |
| C33 | C34 | C35 | 118.6° | 118.8° |
| C34 | C33 | N06 | 136.4° | 134.9° |
| C33 | C34 | H341 | 120.7° | 120.6° |
| C34 | C35 | C36 | 122.3° | 119.4° |
| C34 | C35 | N44 | 121.0° | 121.2° |
| C35 | C34 | H341 | 120.7° | 120.6° |
| C36 | C37 | O38 | 122.8° | 120.9° |
| C36 | C37 | C40 | 117.1° | 118.2° |
| C37 | C36 | C35 | 122.8° | 120.6° |
| C37 | C36 | C43 | 119.9° | 118.8° |
| C39 | O38 | C37 | 115.6° | 117.0° |
| O38 | C39 | H392 | 109.5° | 109.5° |
| O38 | C39 | H391 | 109.5° | 109.5° |
| O38 | C39 | H393 | 109.5° | 109.4° |
| O38 | C37 | C40 | 120.1° | 120.9° |
| C37 | C40 | C41 | 119.9° | 119.2° |
| C37 | C40 | H401 | 120.0° | 120.4° |
| C40 | C41 | N42 | 120.5° | 121.1° |
| C41 | C40 | H401 | 120.0° | 120.4° |
| C40 | C41 | H411 | 119.7° | 119.4° |
| C41 | N42 | C43 | 122.2° | 122.0° |
| N42 | C41 | H411 | 119.8° | 119.5° |
| N42 | C43 | C36 | 120.4° | 120.7° |
| N42 | C43 | H431 | 119.8° | 119.7° |
| C36 | C35 | N44 | 116.6° | 119.4° |
| C35 | C36 | C43 | 117.3° | 120.6° |
| C35 | N44 | C02 | 123.2° | 122.2° |
| C07 | C32 | H321 | 120.3° | 120.5° |
| N10 | C15 | H151 | 116.5° | 116.4° |
| C12 | C16 | H162 | 114.4° | 112.5° |
| C12 | C16 | H161 | 114.4° | 112.5° |
| C16 | C12 | H121 | 112.9° | 117.0° |
| N22 | C30 | H302 | 108.4° | 110.1° |
| N22 | C30 | H301 | 108.4° | 109.4° |
| N28 | C27 | H272 | 109.8° | 110.6° |
| N28 | C27 | H271 | 109.9° | 109.7° |
| C36 | C43 | H431 | 119.8° | 119.7° |
| H232 | C23 | H231 | 109.5° | 109.1° |
| H302 | C30 | H301 | 109.5° | 109.7° |
| H141 | C14 | H142 | 109.5° | 110.4° |
| H111 | C11 | H112 | 109.4° | 110.3° |
| H162 | C16 | H161 | 109.5° | 112.0° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 110.8° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 110.3° |
| H272 | C27 | H271 | 109.5° | 110.1° |
| H292 | C29 | H291 | 109.5° | 109.1° |
| H392 | C39 | H391 | 109.4° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.4° |
| H391 | C39 | H393 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N44 | 179.7° | 179.7° |
| C01 | C02 | C03 | C04 | 0.8° | 0.1° |
| C01 | C02 | C03 | C33 | 178.9° | 180.0° |
| C01 | C02 | N44 | C35 | 179.5° | 179.8° |
| C02 | C01 | H012 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C03 | C04 | N05 | 178.6° | 180.0° |
| C02 | C03 | C04 | C33 | 178.3° | 179.9° |
| C02 | C03 | C33 | C34 | 1.1° | 0.0° |
| C03 | C02 | N44 | C35 | 0.8° | 0.5° |
| C02 | C03 | C33 | N06 | 179.1° | 180.0° |
| C03 | C02 | C01 | H012 | 179.7° | 89.8° |
| C03 | C02 | C01 | H013 | 60.3° | 30.3° |
| C03 | C02 | C01 | H011 | 59.7° | 150.3° |
| C02 | C03 | C04 | H041 | 1.3° | 0.0° |
| C04 | N05 | N06 | C07 | 178.5° | 180.0° |
| N05 | C04 | C03 | H041 | 180.0° | 180.0° |
| N05 | C04 | C03 | C33 | 0.3° | 0.0° |
| C04 | N05 | N06 | C33 | 0.3° | 0.0° |
| N05 | N06 | C07 | C33 | 178.0° | 180.0° |
| N05 | N06 | C07 | N08 | 178.4° | 154.8° |
| N06 | N05 | C04 | C03 | 0.0° | 0.0° |
| N05 | N06 | C33 | C03 | 0.5° | 0.0° |
| N05 | N06 | C33 | C34 | 179.7° | 180.0° |
| N05 | N06 | C07 | C32 | 5.1° | 26.1° |
| N06 | N05 | C04 | H041 | 180.0° | 180.0° |
| N06 | C07 | N08 | C32 | 176.5° | 179.1° |
| N06 | C07 | N08 | C09 | 178.9° | 179.7° |
| N06 | C07 | C32 | C18 | 179.0° | 180.0° |
| C07 | N06 | C33 | C03 | 178.7° | 180.0° |
| C07 | N06 | C33 | C34 | 1.5° | 0.0° |
| N06 | C07 | C32 | H321 | 1.1° | 0.6° |
| C07 | N08 | C09 | N10 | 176.3° | 180.0° |
| C07 | N08 | C09 | C17 | 1.2° | 0.0° |
| N08 | C07 | C32 | C18 | 2.5° | 0.9° |
| N08 | C07 | N06 | C33 | 3.7° | 25.2° |
| N08 | C07 | C32 | H321 | 177.5° | 179.7° |
| N08 | C09 | N10 | C11 | 48.5° | 22.0° |
| N08 | C09 | N10 | C17 | 177.4° | 179.9° |
| N08 | C09 | C17 | C18 | 0.0° | 0.2° |
| C09 | N08 | C07 | C32 | 2.4° | 0.6° |
| N08 | C09 | N10 | C15 | 116.9° | 138.3° |
| N08 | C09 | C17 | N31 | 179.9° | 180.0° |
| N10 | C11 | C12 | H111 | 119.1° | 119.2° |
| N10 | C11 | C12 | H112 | 119.1° | 118.7° |
| N10 | C11 | C12 | O13 | 41.3° | 71.1° |
| C11 | N10 | C15 | C14 | 76.7° | 65.7° |
| C11 | N10 | C15 | C16 | 20.3° | 36.7° |
| C11 | N10 | C09 | C15 | 165.3° | 116.3° |
| C11 | N10 | C09 | C17 | 128.9° | 158.1° |
| N10 | C11 | C12 | C16 | 60.1° | 33.3° |
| C11 | N10 | C15 | H151 | 145.7° | 164.9° |
| N10 | C11 | H111 | H112 | 122.7° | 122.1° |
| N10 | C11 | C12 | H121 | 178.7° | 160.0° |
| C11 | C12 | O13 | C16 | 97.9° | 103.2° |
| C11 | C12 | O13 | H121 | 139.6° | 129.0° |
| C11 | C12 | O13 | C14 | 82.0° | 66.5° |
| C11 | C12 | C16 | C15 | 68.4° | 52.6° |
| C12 | C11 | N10 | C09 | 143.0° | 122.3° |
| C12 | C11 | N10 | C15 | 26.0° | 1.9° |
| C11 | C12 | C16 | H121 | 122.3° | 126.1° |
| C12 | C11 | H111 | H112 | 122.7° | 121.8° |
| C11 | C12 | C16 | H162 | 47.9° | 63.6° |
| C11 | C12 | C16 | H161 | 175.3° | 168.8° |
| C12 | O13 | C14 | C15 | 26.4° | 2.6° |
| O13 | C12 | C16 | C15 | 42.8° | 54.2° |
| O13 | C12 | C16 | H121 | 126.5° | 127.2° |
| C12 | O13 | C14 | H141 | 146.0° | 116.4° |
| C12 | O13 | C14 | H142 | 93.1° | 121.5° |
| O13 | C12 | C11 | H111 | 77.8° | 169.7° |
| O13 | C12 | C11 | H112 | 160.4° | 47.6° |
| O13 | C12 | C16 | H162 | 159.1° | 170.3° |
| O13 | C12 | C16 | H161 | 73.4° | 62.0° |
| O13 | C14 | C15 | H141 | 119.6° | 118.9° |
| O13 | C14 | C15 | H142 | 119.5° | 119.0° |
| O13 | C14 | C15 | C16 | 54.6° | 32.2° |
| O13 | C14 | C15 | N10 | 47.6° | 72.4° |
| C14 | O13 | C12 | C16 | 15.9° | 36.7° |
| O13 | C14 | C15 | H151 | 177.1° | 158.3° |
| O13 | C14 | H141 | H142 | 121.4° | 122.1° |
| C14 | O13 | C12 | H121 | 138.4° | 164.5° |
| C14 | C15 | C16 | N10 | 107.0° | 106.2° |
| C14 | C15 | C16 | H151 | 126.7° | 125.9° |
| C14 | C15 | N10 | C09 | 91.3° | 54.4° |
| C14 | C15 | N10 | H151 | 137.6° | 129.4° |
| C14 | C15 | C16 | C12 | 56.1° | 50.6° |
| C15 | C14 | H141 | H142 | 121.4° | 122.0° |
| C14 | C15 | C16 | H162 | 172.4° | 166.8° |
| C14 | C15 | C16 | H161 | 60.2° | 65.6° |
| C16 | C15 | N10 | C09 | 171.7° | 156.8° |
| C16 | C15 | N10 | H151 | 125.4° | 128.2° |
| C15 | C16 | C12 | H162 | 116.3° | 116.2° |
| C15 | C16 | C12 | H161 | 116.3° | 116.2° |
| C16 | C15 | C14 | H141 | 174.2° | 151.1° |
| C16 | C15 | C14 | H142 | 64.9° | 86.8° |
| C15 | C16 | H162 | H161 | 130.0° | 127.8° |
| C15 | C16 | C12 | H121 | 169.3° | 178.7° |
| N10 | C09 | C17 | C18 | 177.4° | 179.7° |
| N10 | C09 | C17 | N31 | 2.8° | 0.1° |
| C09 | N10 | C15 | H151 | 46.3° | 75.1° |
| C09 | N10 | C11 | H111 | 23.9° | 118.2° |
| C09 | N10 | C11 | H112 | 97.9° | 3.9° |
| C09 | C17 | C18 | N31 | 179.9° | 179.8° |
| C09 | C17 | N31 | C21 | 179.9° | 179.9° |
| C09 | C17 | C18 | N19 | 179.8° | 179.7° |
| C09 | C17 | C18 | C32 | 0.1° | 0.0° |
| C17 | C09 | N10 | C15 | 65.7° | 41.8° |
| C17 | C18 | N19 | C20 | 179.6° | 179.6° |
| C17 | C18 | N19 | C21 | 0.1° | 0.4° |
| C18 | C17 | N31 | C21 | 0.1° | 0.2° |
| C17 | C18 | N19 | C32 | 179.7° | 179.7° |
| C17 | C18 | C32 | C07 | 1.3° | 0.6° |
| C17 | C18 | C32 | H321 | 178.7° | 180.0° |
| C20 | N19 | C21 | C18 | 179.7° | 179.9° |
| C20 | N19 | C21 | N22 | 0.0° | 0.1° |
| C20 | N19 | C21 | N31 | 179.5° | 179.8° |
| C20 | N19 | C18 | C32 | 0.1° | 0.1° |
| N19 | C20 | H201 | H203 | 120.0° | 120.0° |
| N19 | C20 | H201 | H202 | 120.0° | 120.1° |
| N19 | C20 | H203 | H202 | 120.0° | 120.0° |
| N19 | C21 | N22 | C23 | 45.7° | 124.7° |
| N19 | C21 | N22 | N31 | 179.5° | 179.7° |
| C21 | N19 | C18 | C32 | 179.8° | 179.9° |
| N19 | C21 | N31 | C17 | 0.2° | 0.0° |
| N19 | C21 | N22 | C30 | 137.2° | 113.2° |
| C21 | N19 | C20 | H201 | 180.0° | 95.0° |
| C21 | N19 | C20 | H203 | 60.0° | 145.0° |
| C21 | N19 | C20 | H202 | 60.0° | 25.1° |
| N22 | C23 | C24 | H232 | 120.5° | 120.5° |
| N22 | C23 | C24 | H231 | 120.5° | 120.5° |
| N22 | C23 | C24 | C25 | 95.7° | 66.7° |
| N22 | C23 | C24 | N28 | 23.1° | 49.9° |
| C23 | N22 | C30 | C29 | 13.6° | 63.8° |
| C23 | N22 | C21 | C30 | 177.2° | 122.1° |
| C23 | N22 | C21 | N31 | 134.8° | 55.6° |
| N22 | C23 | H232 | H231 | 118.4° | 119.2° |
| C23 | N22 | C30 | H302 | 107.0° | 56.1° |
| C23 | N22 | C30 | H301 | 134.2° | 176.7° |
| N22 | C23 | C24 | H241 | 149.0° | 172.0° |
| C23 | C24 | C25 | C26 | 118.2° | 162.3° |
| C23 | C24 | C25 | N28 | 123.2° | 122.6° |
| C23 | C24 | C25 | H241 | 116.0° | 121.3° |
| C23 | C24 | N28 | H241 | 124.1° | 122.2° |
| C23 | C24 | N28 | C29 | 36.5° | 48.3° |
| C24 | C23 | N22 | C21 | 135.4° | 179.0° |
| C24 | C23 | N22 | C30 | 47.2° | 58.1° |
| C23 | C24 | N28 | C27 | 101.5° | 164.9° |
| C24 | C23 | H232 | H231 | 118.4° | 119.0° |
| C23 | C24 | C25 | H251 | 1.1° | 79.6° |
| C23 | C24 | C25 | H252 | 122.4° | 43.9° |
| C25 | C26 | C27 | H262 | 119.6° | 119.0° |
| C25 | C26 | C27 | H261 | 119.6° | 119.0° |
| C26 | C25 | C24 | H251 | 119.3° | 118.1° |
| C26 | C25 | C24 | H252 | 119.3° | 118.4° |
| C26 | C25 | C24 | N28 | 4.9° | 39.7° |
| C25 | C26 | C27 | N28 | 20.6° | 3.8° |
| C26 | C25 | C24 | H241 | 125.8° | 76.5° |
| C26 | C25 | H251 | H252 | 121.9° | 123.8° |
| C25 | C26 | H262 | H261 | 121.2° | 122.1° |
| C25 | C26 | C27 | H272 | 140.3° | 116.0° |
| C25 | C26 | C27 | H271 | 99.2° | 122.5° |
| C27 | C26 | C25 | C24 | 11.1° | 21.5° |
| C26 | C27 | N28 | C24 | 24.8° | 29.1° |
| C26 | C27 | N28 | C29 | 155.6° | 90.9° |
| C26 | C27 | N28 | H272 | 119.8° | 119.5° |
| C26 | C27 | N28 | H271 | 119.8° | 118.9° |
| C27 | C26 | C25 | H251 | 108.2° | 139.6° |
| C27 | C26 | C25 | H252 | 130.5° | 96.8° |
| C27 | C26 | H262 | H261 | 121.3° | 122.2° |
| C26 | C27 | H272 | H271 | 120.7° | 121.4° |
| C25 | C24 | N28 | H241 | 118.0° | 116.1° |
| C25 | C24 | N28 | C29 | 154.4° | 73.4° |
| C25 | C24 | N28 | C27 | 16.4° | 43.2° |
| C25 | C24 | C23 | H232 | 143.8° | 53.8° |
| C25 | C24 | C23 | H231 | 24.8° | 172.8° |
| C24 | C25 | H251 | H252 | 121.9° | 123.5° |
| C24 | C25 | C26 | H262 | 108.4° | 97.4° |
| C24 | C25 | C26 | H261 | 130.7° | 140.5° |
| C24 | N28 | C29 | C27 | 129.1° | 114.7° |
| C24 | N28 | C29 | C30 | 71.2° | 53.5° |
| N28 | C24 | C23 | H232 | 97.4° | 170.3° |
| N28 | C24 | C23 | H231 | 143.7° | 70.6° |
| N28 | C24 | C25 | H251 | 124.3° | 157.8° |
| N28 | C24 | C25 | H252 | 114.4° | 78.7° |
| C24 | N28 | C27 | H272 | 144.6° | 90.3° |
| C24 | N28 | C27 | H271 | 95.0° | 148.1° |
| C24 | N28 | C29 | H292 | 48.6° | 66.5° |
| C24 | N28 | C29 | H291 | 169.1° | 173.5° |
| N28 | C29 | C30 | H292 | 119.8° | 120.4° |
| N28 | C29 | C30 | H291 | 119.8° | 120.4° |
| N28 | C29 | C30 | N22 | 44.0° | 61.4° |
| N28 | C29 | C30 | H302 | 164.7° | 58.8° |
| N28 | C29 | C30 | H301 | 76.7° | 179.2° |
| C29 | N28 | C24 | H241 | 87.6° | 170.5° |
| C29 | N28 | C27 | H272 | 84.6° | 149.6° |
| C29 | N28 | C27 | H271 | 35.9° | 28.0° |
| N28 | C29 | H292 | H291 | 120.7° | 120.5° |
| C29 | C30 | N22 | C21 | 168.9° | 173.3° |
| C29 | C30 | N22 | H302 | 120.6° | 119.9° |
| C29 | C30 | N22 | H301 | 120.6° | 119.5° |
| C30 | C29 | N28 | C27 | 57.9° | 168.2° |
| C29 | C30 | H302 | H301 | 117.9° | 120.5° |
| C30 | C29 | H292 | H291 | 120.7° | 119.3° |
| N22 | C21 | N19 | C18 | 179.7° | 180.0° |
| N22 | C21 | N31 | C17 | 179.8° | 179.7° |
| C21 | N22 | C23 | H232 | 104.0° | 58.5° |
| C21 | N22 | C23 | H231 | 14.9° | 60.6° |
| C21 | N22 | C30 | H302 | 70.5° | 66.8° |
| C21 | N22 | C30 | H301 | 48.2° | 53.7° |
| N31 | C21 | N19 | C18 | 0.2° | 0.3° |
| N31 | C21 | N22 | C30 | 42.3° | 66.5° |
| N19 | C18 | C32 | C07 | 179.0° | 179.1° |
| N19 | C18 | C17 | N31 | 0.0° | 0.4° |
| N19 | C18 | C32 | H321 | 0.9° | 0.3° |
| C18 | N19 | C20 | H201 | 0.3° | 84.9° |
| C18 | N19 | C20 | H203 | 119.7° | 35.1° |
| C18 | N19 | C20 | H202 | 120.3° | 155.0° |
| C18 | C32 | C07 | H321 | 180.0° | 179.4° |
| C32 | C18 | C17 | N31 | 179.8° | 179.8° |
| C04 | C03 | C33 | C34 | 179.7° | 180.0° |
| C04 | C03 | C02 | N44 | 179.5° | 179.8° |
| C04 | C03 | C33 | N06 | 0.5° | 0.0° |
| C03 | C33 | C34 | N06 | 179.7° | 180.0° |
| C03 | C33 | C34 | C35 | 0.3° | 0.0° |
| C33 | C03 | C02 | N44 | 1.4° | 0.3° |
| C33 | C03 | C04 | H041 | 179.7° | 180.0° |
| C03 | C33 | C34 | H341 | 179.7° | 180.0° |
| C33 | C34 | C35 | H341 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 179.2° | 180.0° |
| C33 | C34 | C35 | N44 | 0.3° | 0.1° |
| C34 | C35 | C36 | C37 | 35.1° | 174.2° |
| C34 | C35 | C36 | N44 | 178.9° | 179.9° |
| C34 | C35 | N44 | C02 | 0.1° | 0.4° |
| C35 | C34 | C33 | N06 | 180.0° | 180.0° |
| C34 | C35 | C36 | C43 | 147.8° | 5.6° |
| C36 | C37 | O38 | C39 | 150.6° | 179.9° |
| C36 | C37 | O38 | C40 | 178.7° | 180.0° |
| C36 | C37 | C40 | C41 | 1.1° | 0.0° |
| C37 | C36 | C43 | N42 | 1.7° | 0.6° |
| C37 | C36 | C35 | C43 | 177.1° | 179.8° |
| C37 | C36 | C35 | N44 | 143.7° | 5.9° |
| C36 | C37 | C40 | H401 | 178.9° | 180.0° |
| C37 | C36 | C43 | H431 | 178.3° | 179.7° |
| C39 | O38 | C37 | C40 | 30.8° | 0.1° |
| O38 | C39 | H392 | H391 | 120.0° | 120.1° |
| O38 | C39 | H392 | H393 | 120.0° | 119.9° |
| O38 | C39 | H391 | H393 | 120.0° | 120.0° |
| O38 | C37 | C40 | C41 | 179.9° | 180.0° |
| O38 | C37 | C36 | C35 | 2.6° | 0.0° |
| O38 | C37 | C36 | C43 | 179.6° | 179.8° |
| C37 | O38 | C39 | H392 | 180.0° | 180.0° |
| C37 | O38 | C39 | H391 | 60.0° | 59.9° |
| C37 | O38 | C39 | H393 | 60.0° | 60.1° |
| O38 | C37 | C40 | H401 | 0.1° | 0.0° |
| C37 | C40 | C41 | H401 | 180.0° | 180.0° |
| C37 | C40 | C41 | N42 | 0.5° | 0.0° |
| C40 | C37 | C36 | C35 | 178.7° | 180.0° |
| C40 | C37 | C36 | C43 | 1.7° | 0.2° |
| C37 | C40 | C41 | H411 | 179.5° | 180.0° |
| C40 | C41 | N42 | H411 | 180.0° | 180.0° |
| C40 | C41 | N42 | C43 | 0.4° | 0.3° |
| C41 | N42 | C43 | C36 | 1.0° | 0.6° |
| N42 | C41 | C40 | H401 | 179.5° | 180.0° |
| C41 | N42 | C43 | H431 | 179.0° | 179.7° |
| N42 | C43 | C36 | C35 | 178.8° | 179.6° |
| N42 | C43 | C36 | H431 | 180.0° | 179.7° |
| C43 | N42 | C41 | H411 | 179.6° | 179.7° |
| C36 | C35 | N44 | C02 | 179.0° | 179.7° |
| C36 | C35 | C34 | H341 | 0.9° | 0.0° |
| C35 | C36 | C43 | H431 | 1.2° | 0.0° |
| N44 | C35 | C36 | C43 | 33.3° | 174.3° |
| N44 | C35 | C34 | H341 | 179.7° | 179.9° |
| N44 | C02 | C01 | H012 | 0.0° | 90.0° |
| N44 | C02 | C01 | H013 | 120.0° | 150.0° |
| N44 | C02 | C01 | H011 | 120.0° | 30.0° |
| C33 | N06 | C07 | C32 | 172.8° | 153.9° |
| N06 | C33 | C34 | H341 | 0.0° | 0.0° |
| N10 | C15 | C16 | C12 | 50.9° | 55.6° |
| N10 | C15 | C14 | H141 | 71.9° | 46.6° |
| N10 | C15 | C14 | H142 | 167.1° | 168.6° |
| C15 | N10 | C11 | H111 | 145.1° | 121.4° |
| C15 | N10 | C11 | H112 | 93.1° | 116.5° |
| N10 | C15 | C16 | H162 | 65.3° | 60.6° |
| N10 | C15 | C16 | H161 | 167.2° | 171.8° |
| C12 | C16 | C15 | H151 | 177.2° | 176.5° |
| C16 | C12 | C11 | H111 | 179.2° | 85.9° |
| C16 | C12 | C11 | H112 | 58.9° | 152.0° |
| C12 | C16 | H162 | H161 | 129.9° | 127.9° |
| C30 | N22 | C23 | H232 | 73.4° | 178.5° |
| C30 | N22 | C23 | H231 | 167.7° | 62.3° |
| N22 | C30 | H302 | H301 | 118.0° | 120.4° |
| N22 | C30 | C29 | H292 | 75.7° | 58.9° |
| N22 | C30 | C29 | H291 | 163.8° | 178.2° |
| C27 | N28 | C24 | H241 | 134.4° | 72.9° |
| N28 | C27 | C26 | H262 | 99.0° | 122.8° |
| N28 | C27 | C26 | H261 | 140.2° | 115.1° |
| N28 | C27 | H272 | H271 | 120.7° | 121.4° |
| C27 | N28 | C29 | H292 | 177.7° | 48.2° |
| C27 | N28 | C29 | H291 | 61.8° | 71.8° |
| H232 | C23 | C24 | H241 | 28.5° | 67.5° |
| H231 | C23 | C24 | H241 | 90.4° | 51.6° |
| H302 | C30 | C29 | H292 | 44.9° | 179.1° |
| H302 | C30 | C29 | H291 | 75.6° | 61.6° |
| H301 | C30 | C29 | H292 | 163.6° | 60.4° |
| H301 | C30 | C29 | H291 | 43.1° | 58.9° |
| H151 | C15 | C14 | H141 | 63.4° | 82.8° |
| H151 | C15 | C14 | H142 | 57.6° | 39.3° |
| H151 | C15 | C16 | H162 | 60.9° | 67.3° |
| H151 | C15 | C16 | H161 | 66.6° | 60.3° |
| H111 | C11 | C12 | H121 | 62.2° | 40.8° |
| H112 | C11 | C12 | H121 | 59.6° | 81.3° |
| H162 | C16 | C12 | H121 | 74.5° | 62.5° |
| H161 | C16 | C12 | H121 | 53.0° | 65.2° |
| H201 | C20 | H203 | H202 | 120.0° | 120.0° |
| H241 | C24 | C25 | H251 | 114.9° | 41.7° |
| H241 | C24 | C25 | H252 | 6.5° | 165.2° |
| H251 | C25 | C26 | H262 | 132.2° | 20.7° |
| H251 | C25 | C26 | H261 | 11.4° | 101.4° |
| H252 | C25 | C26 | H262 | 10.9° | 144.3° |
| H252 | C25 | C26 | H261 | 109.9° | 22.2° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H262 | C26 | C27 | H272 | 20.8° | 2.9° |
| H262 | C26 | C27 | H271 | 141.2° | 118.5° |
| H261 | C26 | C27 | H272 | 100.1° | 125.0° |
| H261 | C26 | C27 | H271 | 20.4° | 3.6° |
| H392 | C39 | H391 | H393 | 120.0° | 119.9° |
| H401 | C40 | C41 | H411 | 0.5° | 0.0° |
