A1ADS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | N06 | sing | 1.46Å | 1.47Å | |
| C05 | C29 | sing | 1.51Å | 1.52Å | |
| N06 | C07 | sing | 1.35Å | 1.37Å | |
| C07 | O08 | doub | 1.21Å | 1.23Å | |
| C07 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | N18 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.36Å | |
| C14 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.36Å | |
| C19 | O20 | doub | 1.21Å | 1.21Å | |
| C19 | O21 | sing | 1.35Å | 1.37Å | |
| O21 | C22 | sing | 1.45Å | 1.47Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | O30 | doub | 1.21Å | 1.23Å | |
| C29 | N31 | sing | 1.35Å | 1.36Å | |
| N31 | C32 | sing | 1.46Å | 1.46Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C39 | sing | 1.53Å | 1.53Å | |
| C33 | C34 | sing | 1.53Å | 1.55Å | |
| C34 | C35 | sing | 1.54Å | 1.50Å | |
| C34 | O38 | sing | 1.44Å | 1.41Å | |
| C35 | C36 | sing | 1.55Å | 1.49Å | |
| C36 | C37 | sing | 1.55Å | 1.51Å | |
| C37 | O38 | sing | 1.44Å | 1.47Å | |
| C39 | C40 | sing | 1.53Å | 1.57Å | |
| C40 | C41 | sing | 1.54Å | 1.48Å | |
| C40 | C44 | sing | 1.51Å | 1.51Å | |
| C41 | C42 | sing | 1.55Å | 1.53Å | |
| C42 | O43 | sing | 1.46Å | 1.52Å | |
| O43 | C44 | sing | 1.34Å | 1.38Å | |
| C44 | O45 | doub | 1.21Å | 1.20Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 102.9° | 109.5° |
| C01 | C02 | C04 | 104.2° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 114.8° | 109.5° |
| C03 | C02 | C04 | 104.1° | 109.5° |
| C03 | C02 | H021 | 114.8° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C02 | C04 | C05 | 113.2° | 109.5° |
| C04 | C02 | H021 | 114.6° | 109.5° |
| C02 | C04 | H042 | 108.5° | 109.4° |
| C02 | C04 | H041 | 108.5° | 109.4° |
| C04 | C05 | N06 | 108.9° | 109.5° |
| C04 | C05 | C29 | 114.3° | 109.5° |
| C05 | C04 | H042 | 108.5° | 109.5° |
| C05 | C04 | H041 | 108.5° | 109.5° |
| C04 | C05 | H051 | 108.8° | 109.5° |
| N06 | C05 | C29 | 106.4° | 109.5° |
| C05 | N06 | C07 | 123.3° | 120.0° |
| N06 | C05 | H051 | 109.5° | 109.5° |
| C05 | N06 | H061 | 118.3° | 120.0° |
| C05 | C29 | O30 | 121.0° | 120.0° |
| C05 | C29 | N31 | 118.4° | 120.0° |
| C29 | C05 | H051 | 108.8° | 109.4° |
| N06 | C07 | O08 | 120.9° | 120.0° |
| N06 | C07 | C09 | 117.8° | 120.0° |
| C07 | N06 | H061 | 118.4° | 119.9° |
| O08 | C07 | C09 | 121.3° | 120.0° |
| C07 | C09 | C10 | 111.5° | 109.5° |
| C07 | C09 | N18 | 106.6° | 109.5° |
| C07 | C09 | H091 | 109.4° | 109.5° |
| C10 | C09 | N18 | 109.4° | 109.4° |
| C09 | C10 | C11 | 114.4° | 109.5° |
| C09 | C10 | H101 | 108.3° | 109.5° |
| C09 | C10 | H102 | 108.3° | 109.4° |
| C10 | C09 | H091 | 109.5° | 109.5° |
| C09 | N18 | C19 | 121.9° | 120.0° |
| N18 | C09 | H091 | 110.5° | 109.4° |
| C09 | N18 | H181 | 119.0° | 120.0° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C10 | C11 | C17 | 120.4° | 120.0° |
| C11 | C10 | H101 | 108.2° | 109.5° |
| C11 | C10 | H102 | 108.2° | 109.4° |
| C12 | C11 | C17 | 119.9° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| C11 | C17 | C16 | 119.9° | 120.0° |
| C11 | C17 | H171 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H131 | 120.0° | 120.1° |
| C13 | C12 | H121 | 119.9° | 120.0° |
| C13 | C14 | F15 | 119.9° | 120.0° |
| C13 | C14 | C16 | 120.1° | 120.0° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| F15 | C14 | C16 | 120.0° | 120.0° |
| C14 | C16 | C17 | 120.0° | 120.0° |
| C14 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| N18 | C19 | O20 | 123.6° | 120.0° |
| N18 | C19 | O21 | 112.8° | 120.0° |
| C19 | N18 | H181 | 119.0° | 120.0° |
| O20 | C19 | O21 | 123.5° | 120.0° |
| C19 | O21 | C22 | 116.5° | 117.0° |
| O21 | C22 | C23 | 109.5° | 109.4° |
| O21 | C22 | H222 | 109.4° | 109.4° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | C28 | 119.8° | 120.0° |
| C23 | C22 | H222 | 109.5° | 109.5° |
| C23 | C22 | H221 | 109.5° | 109.5° |
| C24 | C23 | C28 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C23 | C28 | C27 | 119.9° | 120.0° |
| C23 | C28 | H281 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.1° |
| C24 | C25 | H251 | 120.0° | 120.0° |
| C25 | C26 | C27 | 120.0° | 120.0° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C26 | C25 | H251 | 120.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C27 | C28 | H281 | 120.1° | 120.0° |
| C28 | C27 | H271 | 120.0° | 120.0° |
| O30 | C29 | N31 | 120.6° | 120.0° |
| C29 | N31 | C32 | 122.1° | 120.0° |
| C29 | N31 | H311 | 118.9° | 120.0° |
| N31 | C32 | C33 | 107.3° | 109.5° |
| N31 | C32 | C39 | 115.3° | 109.4° |
| N31 | C32 | H321 | 108.9° | 109.5° |
| C32 | N31 | H311 | 118.9° | 120.0° |
| C33 | C32 | C39 | 109.0° | 109.4° |
| C32 | C33 | C34 | 113.5° | 109.4° |
| C33 | C32 | H321 | 108.0° | 109.5° |
| C32 | C33 | H332 | 108.5° | 109.5° |
| C32 | C33 | H331 | 108.4° | 109.5° |
| C32 | C39 | C40 | 116.1° | 109.5° |
| C39 | C32 | H321 | 108.0° | 109.4° |
| C32 | C39 | H391 | 107.8° | 109.5° |
| C32 | C39 | H392 | 107.8° | 109.5° |
| C33 | C34 | C35 | 108.6° | 110.4° |
| C33 | C34 | O38 | 109.6° | 110.4° |
| C34 | C33 | H332 | 108.4° | 109.5° |
| C34 | C33 | H331 | 108.4° | 109.4° |
| C33 | C34 | H341 | 108.8° | 110.4° |
| C35 | C34 | O38 | 109.9° | 104.8° |
| C34 | C35 | C36 | 105.1° | 104.1° |
| C35 | C34 | H341 | 109.3° | 110.4° |
| C34 | C35 | H351 | 110.6° | 110.5° |
| C34 | C35 | H352 | 110.6° | 110.5° |
| C34 | O38 | C37 | 107.1° | 105.3° |
| O38 | C34 | H341 | 110.6° | 110.4° |
| C35 | C36 | C37 | 103.4° | 104.0° |
| C36 | C35 | H351 | 110.6° | 110.5° |
| C36 | C35 | H352 | 110.5° | 110.5° |
| C35 | C36 | H361 | 111.0° | 110.5° |
| C35 | C36 | H362 | 111.0° | 110.5° |
| C36 | C37 | O38 | 106.4° | 104.8° |
| C37 | C36 | H361 | 111.0° | 110.5° |
| C37 | C36 | H362 | 111.0° | 110.5° |
| C36 | C37 | H372 | 110.2° | 110.4° |
| C36 | C37 | H371 | 110.3° | 110.4° |
| O38 | C37 | H372 | 110.2° | 110.4° |
| O38 | C37 | H371 | 110.2° | 110.4° |
| C39 | C40 | C41 | 114.4° | 110.4° |
| C39 | C40 | C44 | 104.1° | 110.3° |
| C40 | C39 | H391 | 107.8° | 109.4° |
| C40 | C39 | H392 | 107.8° | 109.5° |
| C39 | C40 | H40 | 109.2° | 110.3° |
| C41 | C40 | C44 | 108.5° | 104.8° |
| C40 | C41 | C42 | 103.3° | 102.2° |
| C41 | C40 | H40 | 110.4° | 110.4° |
| C40 | C41 | H411 | 111.0° | 110.9° |
| C40 | C41 | H412 | 111.0° | 110.9° |
| C40 | C44 | O43 | 107.4° | 109.8° |
| C40 | C44 | O45 | 126.4° | 125.1° |
| C44 | C40 | H40 | 110.0° | 110.5° |
| C41 | C42 | O43 | 106.3° | 104.4° |
| C42 | C41 | H411 | 111.0° | 110.8° |
| C42 | C41 | H412 | 111.0° | 110.9° |
| C41 | C42 | H422 | 110.2° | 110.4° |
| C41 | C42 | H421 | 110.3° | 110.5° |
| C42 | O43 | C44 | 110.0° | 109.9° |
| O43 | C42 | H422 | 110.2° | 110.4° |
| O43 | C42 | H421 | 110.2° | 110.4° |
| O43 | C44 | O45 | 126.0° | 125.1° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 110.6° |
| H361 | C36 | H362 | 109.5° | 110.6° |
| H372 | C37 | H371 | 109.5° | 110.4° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H411 | C41 | H412 | 109.4° | 110.9° |
| H422 | C42 | H421 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 108.5° | 120.0° |
| C01 | C02 | C03 | H021 | 125.4° | 120.0° |
| C01 | C02 | C04 | H021 | 126.2° | 120.0° |
| C01 | C02 | C04 | C05 | 66.7° | 66.2° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 180.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.0° |
| C01 | C02 | C04 | H042 | 53.9° | 173.9° |
| C01 | C02 | C04 | H041 | 172.8° | 53.9° |
| C03 | C02 | C04 | H021 | 126.2° | 120.0° |
| C03 | C02 | C04 | C05 | 174.2° | 173.8° |
| C03 | C02 | C01 | H012 | 180.0° | 65.6° |
| C03 | C02 | C01 | H013 | 60.0° | 54.4° |
| C03 | C02 | C01 | H011 | 60.0° | 174.4° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H042 | 53.7° | 53.9° |
| C03 | C02 | C04 | H041 | 65.3° | 66.1° |
| C02 | C04 | C05 | H042 | 120.5° | 120.0° |
| C02 | C04 | C05 | H041 | 120.6° | 120.0° |
| C02 | C04 | C05 | N06 | 47.0° | 175.9° |
| C02 | C04 | C05 | C29 | 165.7° | 64.0° |
| C04 | C02 | C01 | H012 | 71.5° | 54.3° |
| C04 | C02 | C01 | H013 | 168.4° | 174.3° |
| C04 | C02 | C01 | H011 | 48.4° | 65.7° |
| C04 | C02 | C03 | H033 | 71.5° | 60.0° |
| C04 | C02 | C03 | H032 | 48.5° | 60.0° |
| C04 | C02 | C03 | H031 | 168.5° | 180.0° |
| C02 | C04 | H042 | H041 | 118.3° | 120.0° |
| C02 | C04 | C05 | H051 | 72.4° | 55.9° |
| C04 | C05 | N06 | C29 | 123.6° | 120.0° |
| C04 | C05 | N06 | H051 | 119.0° | 120.0° |
| C04 | C05 | C29 | H051 | 121.8° | 120.0° |
| C04 | C05 | N06 | C07 | 179.6° | 82.3° |
| C04 | C05 | C29 | O30 | 84.6° | 99.6° |
| C04 | C05 | C29 | N31 | 97.7° | 80.4° |
| C05 | C04 | C02 | H021 | 59.6° | 53.8° |
| C05 | C04 | H042 | H041 | 118.3° | 120.1° |
| C04 | C05 | N06 | H061 | 0.4° | 97.7° |
| N06 | C05 | C29 | H051 | 117.9° | 120.0° |
| C05 | N06 | C07 | H061 | 180.0° | 180.0° |
| C05 | N06 | C07 | O08 | 3.2° | 5.1° |
| C05 | N06 | C07 | C09 | 179.7° | 174.9° |
| N06 | C05 | C29 | O30 | 35.6° | 20.4° |
| N06 | C05 | C29 | N31 | 142.0° | 159.6° |
| N06 | C05 | C04 | H042 | 167.5° | 64.1° |
| N06 | C05 | C04 | H041 | 73.6° | 55.9° |
| C29 | C05 | N06 | C07 | 56.8° | 157.7° |
| C05 | C29 | O30 | N31 | 177.6° | 180.0° |
| C05 | C29 | N31 | C32 | 174.9° | 174.6° |
| C29 | C05 | C04 | H042 | 73.7° | 55.9° |
| C29 | C05 | C04 | H041 | 45.2° | 176.0° |
| C29 | C05 | N06 | H061 | 123.2° | 22.3° |
| C05 | C29 | N31 | H311 | 5.1° | 5.4° |
| N06 | C07 | O08 | C09 | 177.1° | 180.0° |
| N06 | C07 | C09 | C10 | 138.4° | 60.0° |
| N06 | C07 | C09 | N18 | 102.3° | 180.0° |
| C07 | N06 | C05 | H051 | 60.6° | 37.7° |
| N06 | C07 | C09 | H091 | 17.2° | 60.0° |
| O08 | C07 | C09 | C10 | 44.4° | 119.9° |
| O08 | C07 | C09 | N18 | 74.8° | 0.0° |
| O08 | C07 | C09 | H091 | 165.7° | 120.0° |
| O08 | C07 | N06 | H061 | 176.9° | 174.9° |
| C07 | C09 | C10 | N18 | 117.6° | 120.0° |
| C07 | C09 | C10 | H091 | 121.2° | 120.1° |
| C07 | C09 | N18 | H091 | 118.8° | 120.0° |
| C07 | C09 | C10 | C11 | 49.3° | 175.0° |
| C07 | C09 | N18 | C19 | 136.0° | 154.9° |
| C07 | C09 | C10 | H101 | 170.0° | 64.9° |
| C07 | C09 | C10 | H102 | 71.4° | 55.0° |
| C09 | C07 | N06 | H061 | 0.3° | 5.1° |
| C07 | C09 | N18 | H181 | 44.0° | 25.0° |
| C10 | C09 | N18 | H091 | 120.6° | 120.0° |
| C09 | C10 | C11 | H101 | 120.7° | 120.1° |
| C09 | C10 | C11 | H102 | 120.7° | 119.9° |
| C09 | C10 | C11 | C12 | 135.3° | 90.1° |
| C09 | C10 | C11 | C17 | 44.9° | 90.5° |
| C10 | C09 | N18 | C19 | 103.4° | 85.0° |
| C09 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | C09 | N18 | H181 | 76.6° | 95.0° |
| N18 | C09 | C10 | C11 | 166.9° | 65.0° |
| C09 | N18 | C19 | H181 | 180.0° | 179.9° |
| C09 | N18 | C19 | O20 | 19.0° | 0.1° |
| C09 | N18 | C19 | O21 | 163.8° | 180.0° |
| N18 | C09 | C10 | H101 | 72.4° | 55.1° |
| N18 | C09 | C10 | H102 | 46.1° | 175.0° |
| C10 | C11 | C12 | C17 | 179.8° | 179.5° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C17 | C16 | 179.9° | 179.7° |
| C11 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | C11 | C17 | H171 | 0.1° | 0.5° |
| C11 | C10 | C09 | H091 | 71.9° | 54.9° |
| C10 | C11 | C12 | H121 | 0.4° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C17 | C16 | 0.1° | 0.8° |
| C12 | C11 | C10 | H101 | 103.9° | 30.0° |
| C12 | C11 | C10 | H102 | 14.6° | 150.0° |
| C11 | C12 | C13 | H131 | 179.8° | 179.8° |
| C12 | C11 | C17 | H171 | 179.9° | 180.0° |
| C17 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C17 | C16 | C14 | 0.2° | 0.5° |
| C11 | C17 | C16 | H171 | 180.0° | 179.2° |
| C17 | C11 | C10 | H101 | 75.8° | 149.5° |
| C17 | C11 | C10 | H102 | 165.6° | 29.5° |
| C17 | C11 | C12 | H121 | 179.9° | 179.5° |
| C11 | C17 | C16 | H161 | 179.8° | 179.5° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | F15 | 179.8° | 179.7° |
| C12 | C13 | C14 | C16 | 0.1° | 0.3° |
| C13 | C14 | F15 | C16 | 180.0° | 180.0° |
| C13 | C14 | C16 | C17 | 0.1° | 0.1° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C13 | C14 | C16 | H161 | 179.9° | 180.0° |
| F15 | C14 | C16 | C17 | 180.0° | 180.0° |
| F15 | C14 | C13 | H131 | 0.2° | 0.0° |
| F15 | C14 | C16 | H161 | 0.0° | 0.0° |
| C14 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C14 | C13 | H131 | 179.9° | 179.9° |
| C14 | C16 | C17 | H171 | 179.8° | 179.7° |
| N18 | C19 | O20 | O21 | 176.9° | 180.0° |
| N18 | C19 | O21 | C22 | 174.4° | 179.9° |
| C19 | N18 | C09 | H091 | 17.2° | 35.0° |
| O20 | C19 | O21 | C22 | 2.9° | 0.0° |
| O20 | C19 | N18 | H181 | 161.0° | 180.0° |
| C19 | O21 | C22 | C23 | 87.4° | 180.0° |
| C19 | O21 | C22 | H222 | 32.6° | 60.0° |
| C19 | O21 | C22 | H221 | 152.5° | 60.0° |
| O21 | C19 | N18 | H181 | 16.2° | 0.0° |
| O21 | C22 | C23 | H222 | 120.0° | 120.0° |
| O21 | C22 | C23 | H221 | 120.0° | 120.0° |
| O21 | C22 | C23 | C24 | 104.2° | 90.0° |
| O21 | C22 | C23 | C28 | 73.8° | 90.0° |
| O21 | C22 | H222 | H221 | 120.0° | 120.0° |
| C22 | C23 | C24 | C28 | 178.0° | 180.0° |
| C22 | C23 | C24 | C25 | 179.9° | 180.0° |
| C22 | C23 | C28 | C27 | 179.6° | 179.4° |
| C23 | C22 | H222 | H221 | 120.0° | 120.1° |
| C22 | C23 | C24 | H241 | 0.1° | 0.3° |
| C22 | C23 | C28 | H281 | 0.4° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 1.4° | 0.3° |
| C24 | C23 | C28 | C27 | 1.6° | 0.5° |
| C24 | C23 | C22 | H222 | 15.8° | 150.0° |
| C24 | C23 | C22 | H221 | 135.8° | 30.0° |
| C24 | C23 | C28 | H281 | 178.4° | 180.0° |
| C23 | C24 | C25 | H251 | 178.7° | 179.7° |
| C28 | C23 | C24 | C25 | 1.9° | 0.0° |
| C23 | C28 | C27 | C26 | 0.7° | 0.8° |
| C23 | C28 | C27 | H281 | 180.0° | 179.5° |
| C28 | C23 | C22 | H222 | 166.2° | 29.9° |
| C28 | C23 | C22 | H221 | 46.3° | 150.0° |
| C28 | C23 | C24 | H241 | 178.0° | 179.7° |
| C23 | C28 | C27 | H271 | 179.3° | 179.2° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C24 | C25 | C26 | H261 | 179.6° | 179.5° |
| C25 | C26 | C27 | H261 | 180.0° | 179.5° |
| C25 | C26 | C27 | C28 | 0.1° | 0.5° |
| C26 | C25 | C24 | H241 | 178.6° | 180.0° |
| C25 | C26 | C27 | H271 | 179.9° | 179.5° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | H281 | 179.3° | 179.7° |
| C27 | C26 | C25 | H251 | 179.6° | 180.0° |
| C28 | C27 | C26 | H261 | 179.9° | 180.0° |
| O30 | C29 | N31 | C32 | 2.8° | 5.4° |
| O30 | C29 | C05 | H051 | 153.6° | 140.3° |
| O30 | C29 | N31 | H311 | 177.2° | 174.6° |
| C29 | N31 | C32 | H311 | 180.0° | 180.0° |
| C29 | N31 | C32 | C33 | 122.2° | 157.1° |
| C29 | N31 | C32 | C39 | 116.1° | 82.9° |
| N31 | C29 | C05 | H051 | 24.1° | 39.6° |
| C29 | N31 | C32 | H321 | 5.5° | 37.0° |
| N31 | C32 | C33 | C39 | 125.5° | 120.0° |
| N31 | C32 | C33 | H321 | 117.3° | 120.1° |
| N31 | C32 | C39 | H321 | 122.1° | 120.0° |
| N31 | C32 | C33 | C34 | 88.0° | 65.1° |
| N31 | C32 | C39 | C40 | 25.6° | 173.9° |
| N31 | C32 | C33 | H332 | 32.6° | 54.9° |
| N31 | C32 | C33 | H331 | 151.4° | 175.1° |
| N31 | C32 | C39 | H391 | 146.6° | 66.1° |
| N31 | C32 | C39 | H392 | 95.3° | 53.9° |
| C33 | C32 | C39 | H321 | 117.1° | 120.0° |
| C32 | C33 | C34 | H332 | 120.6° | 120.0° |
| C32 | C33 | C34 | H331 | 120.6° | 119.9° |
| C32 | C33 | C34 | C35 | 70.2° | 175.0° |
| C32 | C33 | C34 | O38 | 169.8° | 69.6° |
| C33 | C32 | C39 | C40 | 146.4° | 66.1° |
| C32 | C33 | H332 | H331 | 118.2° | 120.1° |
| C32 | C33 | C34 | H341 | 48.7° | 52.7° |
| C33 | C32 | C39 | H391 | 92.6° | 53.9° |
| C33 | C32 | C39 | H392 | 25.4° | 173.9° |
| C33 | C32 | N31 | H311 | 57.8° | 22.9° |
| C39 | C32 | C33 | C34 | 146.4° | 175.0° |
| C32 | C39 | C40 | H391 | 121.0° | 120.0° |
| C32 | C39 | C40 | H392 | 121.0° | 120.1° |
| C32 | C39 | C40 | C41 | 52.6° | 175.2° |
| C32 | C39 | C40 | C44 | 170.8° | 69.5° |
| C39 | C32 | C33 | H332 | 93.0° | 65.0° |
| C39 | C32 | C33 | H331 | 25.8° | 55.1° |
| C32 | C39 | H391 | H392 | 117.0° | 120.0° |
| C32 | C39 | C40 | H40 | 71.7° | 52.9° |
| C39 | C32 | N31 | H311 | 63.9° | 97.1° |
| C33 | C34 | C35 | O38 | 119.9° | 118.8° |
| C33 | C34 | C35 | H341 | 118.6° | 122.3° |
| C33 | C34 | O38 | H341 | 119.9° | 122.3° |
| C33 | C34 | C35 | C36 | 130.9° | 142.8° |
| C33 | C34 | O38 | C37 | 111.8° | 159.3° |
| C34 | C33 | C32 | H321 | 29.3° | 55.0° |
| C34 | C33 | H332 | H331 | 118.1° | 120.0° |
| C33 | C34 | C35 | H351 | 11.6° | 24.1° |
| C33 | C34 | C35 | H352 | 109.8° | 98.6° |
| C35 | C34 | O38 | H341 | 120.8° | 118.9° |
| C34 | C35 | C36 | H351 | 119.3° | 118.6° |
| C34 | C35 | C36 | H352 | 119.3° | 118.7° |
| C34 | C35 | C36 | C37 | 24.0° | 0.0° |
| C35 | C34 | O38 | C37 | 7.4° | 40.5° |
| C35 | C34 | C33 | H332 | 169.2° | 65.0° |
| C35 | C34 | C33 | H331 | 50.4° | 55.1° |
| C34 | C35 | H351 | H352 | 122.1° | 122.7° |
| C34 | C35 | C36 | H361 | 143.1° | 118.6° |
| C34 | C35 | C36 | H362 | 95.0° | 118.6° |
| O38 | C34 | C35 | C36 | 11.0° | 24.0° |
| C34 | O38 | C37 | C36 | 22.9° | 40.5° |
| O38 | C34 | C33 | H332 | 49.2° | 50.4° |
| O38 | C34 | C33 | H331 | 69.6° | 170.4° |
| O38 | C34 | C35 | H351 | 108.3° | 94.7° |
| O38 | C34 | C35 | H352 | 130.3° | 142.6° |
| C34 | O38 | C37 | H372 | 96.6° | 159.3° |
| C34 | O38 | C37 | H371 | 142.4° | 78.3° |
| C35 | C36 | C37 | H361 | 119.0° | 118.7° |
| C35 | C36 | C37 | H362 | 119.0° | 118.6° |
| C35 | C36 | C37 | O38 | 29.1° | 24.0° |
| C36 | C35 | C34 | H341 | 110.5° | 94.9° |
| C36 | C35 | H351 | H352 | 122.0° | 122.6° |
| C35 | C36 | H361 | H362 | 122.8° | 122.7° |
| C35 | C36 | C37 | H372 | 90.4° | 142.8° |
| C35 | C36 | C37 | H371 | 148.6° | 94.8° |
| C36 | C37 | O38 | H372 | 119.5° | 118.8° |
| C36 | C37 | O38 | H371 | 119.5° | 118.8° |
| C37 | C36 | C35 | H351 | 95.3° | 118.6° |
| C37 | C36 | C35 | H352 | 143.3° | 118.7° |
| C37 | C36 | H361 | H362 | 122.8° | 122.7° |
| C36 | C37 | H372 | H371 | 121.5° | 122.3° |
| C37 | O38 | C34 | H341 | 128.2° | 78.4° |
| O38 | C37 | C36 | H361 | 148.2° | 94.7° |
| O38 | C37 | C36 | H362 | 89.9° | 142.6° |
| O38 | C37 | H372 | H371 | 121.4° | 122.3° |
| C39 | C40 | C41 | C44 | 115.7° | 118.8° |
| C39 | C40 | C41 | H40 | 123.7° | 122.2° |
| C39 | C40 | C44 | H40 | 116.9° | 122.2° |
| C39 | C40 | C41 | C42 | 136.9° | 134.2° |
| C39 | C40 | C44 | O43 | 141.9° | 116.6° |
| C39 | C40 | C44 | O45 | 34.8° | 63.5° |
| C40 | C39 | C32 | H321 | 96.4° | 54.0° |
| C40 | C39 | H391 | H392 | 117.0° | 120.0° |
| C39 | C40 | C41 | H411 | 104.0° | 107.7° |
| C39 | C40 | C41 | H412 | 17.9° | 16.0° |
| C41 | C40 | C44 | H40 | 120.9° | 119.0° |
| C40 | C41 | C42 | H411 | 119.0° | 118.2° |
| C40 | C41 | C42 | H412 | 119.0° | 118.2° |
| C40 | C41 | C42 | O43 | 15.5° | 26.9° |
| C41 | C40 | C44 | O43 | 19.7° | 2.3° |
| C41 | C40 | C44 | O45 | 157.0° | 177.7° |
| C41 | C40 | C39 | H391 | 68.4° | 55.2° |
| C41 | C40 | C39 | H392 | 173.6° | 64.8° |
| C40 | C41 | H411 | H412 | 122.8° | 123.7° |
| C40 | C41 | C42 | H422 | 104.0° | 91.8° |
| C40 | C41 | C42 | H421 | 135.0° | 145.6° |
| C44 | C40 | C41 | C42 | 21.2° | 15.4° |
| C40 | C44 | O43 | C42 | 9.2° | 20.8° |
| C40 | C44 | O43 | O45 | 176.7° | 179.9° |
| C44 | C40 | C39 | H391 | 49.9° | 170.6° |
| C44 | C40 | C39 | H392 | 68.2° | 50.6° |
| C44 | C40 | C41 | H411 | 140.2° | 133.6° |
| C44 | C40 | C41 | H412 | 97.8° | 102.8° |
| C41 | C42 | O43 | H422 | 119.5° | 118.7° |
| C41 | C42 | O43 | H421 | 119.5° | 118.7° |
| C41 | C42 | O43 | C44 | 4.0° | 30.6° |
| C42 | C41 | C40 | H40 | 99.4° | 103.6° |
| C42 | C41 | H411 | H412 | 122.9° | 123.6° |
| C41 | C42 | H422 | H421 | 121.5° | 122.5° |
| C42 | O43 | C44 | O45 | 167.6° | 159.1° |
| O43 | C42 | C41 | H411 | 134.5° | 145.0° |
| O43 | C42 | C41 | H412 | 103.5° | 91.3° |
| O43 | C42 | H422 | H421 | 121.4° | 122.5° |
| O43 | C44 | C40 | H40 | 101.1° | 121.2° |
| C44 | O43 | C42 | H422 | 115.5° | 88.1° |
| C44 | O43 | C42 | H421 | 123.6° | 149.3° |
| O45 | C44 | C40 | H40 | 82.2° | 58.7° |
| H101 | C10 | C09 | H091 | 48.8° | 175.0° |
| H102 | C10 | C09 | H091 | 167.4° | 65.0° |
| H131 | C13 | C12 | H121 | 0.2° | 0.3° |
| H171 | C17 | C16 | H161 | 0.2° | 0.2° |
| H241 | C24 | C25 | H251 | 1.4° | 0.0° |
| H261 | C26 | C25 | H251 | 0.4° | 0.5° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
| H281 | C28 | C27 | H271 | 0.7° | 0.3° |
| H012 | C01 | H013 | H011 | 120.0° | 119.9° |
| H012 | C01 | C02 | H021 | 54.6° | 174.3° |
| H013 | C01 | C02 | H021 | 65.4° | 65.7° |
| H011 | C01 | C02 | H021 | 174.6° | 54.3° |
| H021 | C02 | C03 | H033 | 54.6° | 180.0° |
| H021 | C02 | C03 | H032 | 174.6° | 60.0° |
| H021 | C02 | C03 | H031 | 65.4° | 60.0° |
| H021 | C02 | C04 | H042 | 179.9° | 66.2° |
| H021 | C02 | C04 | H041 | 61.0° | 173.8° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H042 | C04 | C05 | H051 | 48.1° | 175.9° |
| H041 | C04 | C05 | H051 | 167.0° | 64.1° |
| H051 | C05 | N06 | H061 | 119.4° | 142.3° |
| H091 | C09 | N18 | H181 | 162.8° | 145.0° |
| H321 | C32 | C33 | H332 | 149.9° | 175.0° |
| H321 | C32 | C33 | H331 | 91.3° | 64.9° |
| H321 | C32 | C39 | H391 | 24.5° | 173.9° |
| H321 | C32 | C39 | H392 | 142.6° | 66.1° |
| H321 | C32 | N31 | H311 | 174.5° | 143.0° |
| H332 | C33 | C34 | H341 | 71.9° | 172.7° |
| H331 | C33 | C34 | H341 | 169.3° | 67.3° |
| H341 | C34 | C35 | H351 | 130.2° | 146.5° |
| H341 | C34 | C35 | H352 | 8.7° | 23.7° |
| H351 | C35 | C36 | H361 | 23.8° | 0.0° |
| H351 | C35 | C36 | H362 | 145.7° | 122.7° |
| H352 | C35 | C36 | H361 | 97.6° | 122.7° |
| H352 | C35 | C36 | H362 | 24.3° | 0.0° |
| H361 | C36 | C37 | H372 | 28.6° | 24.2° |
| H361 | C36 | C37 | H371 | 92.3° | 146.5° |
| H362 | C36 | C37 | H372 | 150.6° | 98.5° |
| H362 | C36 | C37 | H371 | 29.6° | 23.8° |
| H391 | C39 | C40 | H40 | 167.3° | 67.1° |
| H392 | C39 | C40 | H40 | 49.2° | 172.9° |
| H40 | C40 | C41 | H411 | 19.7° | 14.5° |
| H40 | C40 | C41 | H412 | 141.6° | 138.2° |
| H411 | C41 | C42 | H422 | 15.0° | 26.3° |
| H411 | C41 | C42 | H421 | 106.0° | 96.3° |
| H412 | C41 | C42 | H422 | 137.0° | 150.0° |
| H412 | C41 | C42 | H421 | 16.0° | 27.4° |
