U79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O59 | S02 | doub | 1.42Å | 1.47Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | N10 | sing | 1.46Å | 1.46Å | |
| C08 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | S02 | sing | 1.76Å | 1.82Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| S02 | O01 | doub | 1.42Å | 1.47Å | |
| S02 | N46 | sing | 1.66Å | 1.71Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C48 | C49 | sing | 1.39Å | 1.40Å | Aromatic |
| C48 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C49 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.46Å | |
| O45 | C11 | doub | 1.22Å | 1.19Å | |
| N46 | C47 | sing | 1.40Å | 1.48Å | |
| C47 | C53 | sing | 1.40Å | 1.42Å | Aromatic |
| C50 | C51 | sing | 1.51Å | 1.53Å | |
| C50 | C52 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.52Å | |
| C53 | C52 | doub | 1.40Å | 1.38Å | Aromatic |
| C53 | N54 | sing | 1.38Å | 1.37Å | Aromatic |
| C52 | C56 | sing | 1.47Å | 1.42Å | Aromatic |
| N54 | C55 | sing | 1.36Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C56 | C57 | sing | 1.43Å | 1.53Å | |
| C56 | C55 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C57 | N58 | trip | 1.14Å | 1.13Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.53Å | |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C44 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| C43 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.52Å | |
| C39 | C38 | sing | 1.51Å | 1.53Å | |
| C22 | N23 | doub | 1.30Å | 1.37Å | |
| C22 | C37 | sing | 1.48Å | 1.52Å | |
| C38 | C37 | sing | 1.45Å | 1.50Å | Aromatic |
| C38 | C40 | doub | 1.32Å | 1.47Å | Aromatic |
| C28 | O27 | sing | 1.45Å | 1.40Å | |
| N23 | C24 | sing | 1.46Å | 1.39Å | |
| C37 | C36 | doub | 1.38Å | 1.51Å | Aromatic |
| O29 | C26 | doub | 1.21Å | 1.19Å | |
| C41 | C40 | sing | 1.51Å | 1.52Å | |
| C40 | S42 | sing | 1.75Å | 1.68Å | Aromatic |
| O27 | C26 | sing | 1.34Å | 1.40Å | |
| C26 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | C30 | sing | 1.51Å | 1.53Å | |
| C36 | S42 | sing | 1.71Å | 1.62Å | Aromatic |
| C36 | N35 | sing | 1.39Å | 1.43Å | |
| N35 | C30 | sing | 1.36Å | 1.36Å | Aromatic |
| N35 | C33 | sing | 1.36Å | 1.36Å | Aromatic |
| C30 | N31 | doub | 1.30Å | 1.33Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C33 | N32 | doub | 1.31Å | 1.34Å | Aromatic |
| N31 | N32 | sing | 1.29Å | 1.38Å | Aromatic |
| 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.08Å | 1.08Å | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C55 | H551 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N46 | H461 | sing | 0.97Å | 1.00Å | |
| N54 | H541 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O59 | S02 | C03 | 111.9° | 106.4° |
| O59 | S02 | O01 | 104.4° | 123.1° |
| O59 | S02 | N46 | 111.9° | 106.5° |
| C06 | C07 | C08 | 119.5° | 120.0° |
| C07 | C06 | C03 | 119.7° | 120.0° |
| C07 | C06 | H061 | 120.1° | 120.0° |
| C06 | C07 | H071 | 120.2° | 120.0° |
| C07 | C08 | C09 | 117.7° | 120.0° |
| C07 | C08 | C05 | 120.8° | 120.0° |
| C08 | C07 | H071 | 120.2° | 120.1° |
| C06 | C03 | S02 | 117.8° | 120.0° |
| C06 | C03 | C04 | 121.3° | 119.9° |
| C03 | C06 | H061 | 120.2° | 120.0° |
| C08 | C09 | N10 | 105.9° | 109.5° |
| C09 | C08 | C05 | 121.5° | 120.0° |
| C08 | C09 | H091 | 110.3° | 109.4° |
| C08 | C09 | H092 | 110.4° | 109.5° |
| C09 | N10 | C11 | 121.8° | 120.0° |
| N10 | C09 | H091 | 110.4° | 109.4° |
| N10 | C09 | H092 | 110.4° | 109.5° |
| C09 | N10 | H101 | 119.1° | 120.0° |
| C08 | C05 | C04 | 119.7° | 120.0° |
| C08 | C05 | H051 | 120.1° | 120.0° |
| S02 | C03 | C04 | 120.9° | 120.1° |
| C03 | S02 | O01 | 113.3° | 106.4° |
| C03 | S02 | N46 | 103.5° | 107.2° |
| C03 | C04 | C05 | 119.0° | 120.0° |
| C03 | C04 | H041 | 120.5° | 120.0° |
| O01 | S02 | N46 | 112.0° | 106.4° |
| S02 | N46 | C47 | 122.8° | 120.0° |
| S02 | N46 | H461 | 106.0° | 120.0° |
| C05 | C04 | H041 | 120.5° | 120.0° |
| C04 | C05 | H051 | 120.2° | 120.0° |
| C49 | C48 | C47 | 120.4° | 120.6° |
| C48 | C49 | C50 | 120.2° | 120.3° |
| C49 | C48 | H481 | 119.8° | 119.7° |
| C48 | C49 | H491 | 119.9° | 119.9° |
| C48 | C47 | N46 | 120.2° | 120.2° |
| C48 | C47 | C53 | 119.3° | 119.8° |
| C47 | C48 | H481 | 119.8° | 119.7° |
| C49 | C50 | C51 | 120.3° | 120.1° |
| C49 | C50 | C52 | 119.6° | 119.9° |
| C50 | C49 | H491 | 119.9° | 119.8° |
| N10 | C11 | O45 | 125.8° | 120.0° |
| N10 | C11 | C12 | 117.3° | 120.0° |
| C11 | N10 | H101 | 119.1° | 120.0° |
| O45 | C11 | C12 | 116.8° | 120.0° |
| N46 | C47 | C53 | 120.4° | 120.1° |
| C47 | N46 | H461 | 106.0° | 120.0° |
| C47 | C53 | C52 | 120.5° | 119.4° |
| C47 | C53 | N54 | 131.2° | 133.2° |
| C51 | C50 | C52 | 120.2° | 120.1° |
| C50 | C51 | H512 | 109.5° | 109.5° |
| C50 | C51 | H513 | 109.5° | 109.5° |
| C50 | C51 | H511 | 109.5° | 109.4° |
| C50 | C52 | C53 | 120.0° | 120.1° |
| C50 | C52 | C56 | 134.5° | 134.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | C15 | 119.2° | 120.0° |
| C52 | C53 | N54 | 108.4° | 107.5° |
| C53 | C52 | C56 | 105.5° | 106.0° |
| C53 | N54 | C55 | 110.4° | 110.3° |
| C53 | N54 | H541 | 124.8° | 124.8° |
| C52 | C56 | C57 | 126.8° | 126.8° |
| C52 | C56 | C55 | 108.1° | 106.5° |
| N54 | C55 | C56 | 107.6° | 109.7° |
| N54 | C55 | H551 | 126.2° | 125.2° |
| C55 | N54 | H541 | 124.8° | 124.8° |
| C13 | C12 | C15 | 121.2° | 120.0° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| C12 | C13 | H131 | 120.2° | 120.1° |
| C12 | C15 | C16 | 119.3° | 119.9° |
| C12 | C15 | H151 | 120.3° | 120.1° |
| C57 | C56 | C55 | 125.2° | 126.7° |
| C56 | C57 | N58 | 179.9° | 180.0° |
| C56 | C55 | H551 | 126.2° | 125.1° |
| C13 | C14 | C17 | 119.6° | 120.1° |
| C14 | C13 | H131 | 120.2° | 120.0° |
| C13 | C14 | H141 | 120.2° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.1° |
| C16 | C15 | H151 | 120.3° | 120.0° |
| C15 | C16 | H161 | 120.3° | 119.9° |
| C14 | C17 | C16 | 120.9° | 120.0° |
| C14 | C17 | C18 | 118.2° | 120.0° |
| C17 | C14 | H141 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.0° |
| C17 | C16 | H161 | 120.3° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C17 | C18 | C44 | 120.5° | 120.0° |
| C19 | C18 | C44 | 120.2° | 120.0° |
| C18 | C19 | C20 | 121.3° | 120.0° |
| C18 | C19 | H191 | 119.4° | 120.0° |
| C18 | C44 | C43 | 118.5° | 120.0° |
| C18 | C44 | H441 | 120.8° | 120.0° |
| C19 | C20 | C21 | 118.6° | 120.0° |
| C20 | C19 | H191 | 119.3° | 120.0° |
| C19 | C20 | H201 | 120.7° | 120.0° |
| C44 | C43 | C21 | 121.1° | 120.0° |
| C44 | C43 | H431 | 119.4° | 120.0° |
| C43 | C44 | H441 | 120.7° | 120.0° |
| C20 | C21 | C43 | 120.2° | 120.0° |
| C20 | C21 | C22 | 118.8° | 120.0° |
| C21 | C20 | H201 | 120.7° | 120.0° |
| C43 | C21 | C22 | 120.9° | 120.0° |
| C21 | C43 | H431 | 119.4° | 120.0° |
| C21 | C22 | N23 | 121.6° | 116.9° |
| C21 | C22 | C37 | 118.2° | 117.0° |
| C39 | C38 | C37 | 124.1° | 123.0° |
| C39 | C38 | C40 | 126.3° | 123.1° |
| C38 | C39 | H392 | 109.5° | 109.5° |
| C38 | C39 | H391 | 109.5° | 109.4° |
| C38 | C39 | H393 | 109.5° | 109.5° |
| N23 | C22 | C37 | 120.2° | 126.0° |
| C22 | N23 | C24 | 122.9° | 122.4° |
| C22 | C37 | C38 | 127.2° | 123.5° |
| C22 | C37 | C36 | 123.5° | 124.7° |
| C37 | C38 | C40 | 109.6° | 113.9° |
| C38 | C37 | C36 | 109.3° | 111.8° |
| C38 | C40 | C41 | 123.3° | 124.6° |
| C38 | C40 | S42 | 111.2° | 110.7° |
| C28 | O27 | C26 | 114.6° | 117.0° |
| O27 | C28 | H281 | 109.5° | 109.4° |
| O27 | C28 | H282 | 109.5° | 109.4° |
| O27 | C28 | H283 | 109.5° | 109.5° |
| N23 | C24 | C25 | 106.8° | 109.5° |
| N23 | C24 | C30 | 108.6° | 109.2° |
| N23 | C24 | H241 | 111.9° | 109.5° |
| C37 | C36 | S42 | 111.7° | 111.0° |
| C37 | C36 | N35 | 118.1° | 124.2° |
| O29 | C26 | O27 | 121.9° | 120.0° |
| O29 | C26 | C25 | 121.1° | 120.0° |
| C41 | C40 | S42 | 125.5° | 124.7° |
| C40 | C41 | H411 | 109.5° | 109.5° |
| C40 | C41 | H413 | 109.4° | 109.5° |
| C40 | C41 | H412 | 109.4° | 109.4° |
| C40 | S42 | C36 | 98.1° | 92.7° |
| O27 | C26 | C25 | 116.9° | 120.0° |
| C26 | C25 | C24 | 109.4° | 109.5° |
| C26 | C25 | H251 | 109.5° | 109.4° |
| C26 | C25 | H252 | 109.5° | 109.5° |
| C25 | C24 | C30 | 110.1° | 109.5° |
| C25 | C24 | H241 | 109.4° | 109.6° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C30 | N35 | 119.8° | 125.1° |
| C24 | C30 | N31 | 131.0° | 127.8° |
| C30 | C24 | H241 | 109.9° | 109.5° |
| S42 | C36 | N35 | 129.8° | 124.8° |
| C36 | N35 | C30 | 127.8° | 124.6° |
| C36 | N35 | C33 | 124.0° | 128.9° |
| C30 | N35 | C33 | 108.1° | 106.5° |
| N35 | C30 | N31 | 109.1° | 107.1° |
| N35 | C33 | C34 | 126.5° | 126.6° |
| N35 | C33 | N32 | 106.8° | 106.7° |
| C30 | N31 | N32 | 106.3° | 109.7° |
| C34 | C33 | N32 | 126.7° | 126.7° |
| C33 | C34 | H343 | 109.5° | 109.5° |
| C33 | C34 | H341 | 109.5° | 109.5° |
| C33 | C34 | H342 | 109.5° | 109.5° |
| C33 | N32 | N31 | 109.7° | 110.0° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.6° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H343 | C34 | H341 | 109.5° | 109.5° |
| H343 | C34 | H342 | 109.4° | 109.4° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H392 | C39 | H391 | 109.4° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.4° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H413 | C41 | H412 | 109.5° | 109.5° |
| H512 | C51 | H513 | 109.5° | 109.5° |
| H512 | C51 | H511 | 109.4° | 109.5° |
| H513 | C51 | H511 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O59 | S02 | C03 | C06 | 37.2° | 156.1° |
| O59 | S02 | C03 | O01 | 117.7° | 132.8° |
| O59 | S02 | C03 | N46 | 120.7° | 113.6° |
| O59 | S02 | C03 | C04 | 144.5° | 23.6° |
| O59 | S02 | O01 | N46 | 121.3° | 123.0° |
| O59 | S02 | N46 | C47 | 67.3° | 174.3° |
| O59 | S02 | N46 | H461 | 170.9° | 5.7° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C03 | H061 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 178.5° | 180.0° |
| C06 | C07 | C08 | C05 | 1.0° | 0.4° |
| C07 | C06 | C03 | S02 | 179.4° | 180.0° |
| C07 | C06 | C03 | C04 | 1.1° | 0.3° |
| C08 | C07 | C06 | C03 | 0.4° | 0.1° |
| C07 | C08 | C09 | C05 | 177.5° | 179.6° |
| C07 | C08 | C09 | N10 | 114.3° | 90.0° |
| C07 | C08 | C05 | C04 | 1.6° | 0.3° |
| C07 | C08 | C05 | H051 | 178.4° | 179.7° |
| C08 | C07 | C06 | H061 | 179.6° | 180.0° |
| C07 | C08 | C09 | H091 | 5.1° | 150.0° |
| C07 | C08 | C09 | H092 | 126.3° | 30.0° |
| C06 | C03 | S02 | C04 | 178.3° | 179.7° |
| C06 | C03 | S02 | O01 | 155.0° | 23.3° |
| C06 | C03 | S02 | N46 | 83.5° | 90.3° |
| C06 | C03 | C04 | C05 | 0.5° | 0.3° |
| C06 | C03 | C04 | H041 | 179.6° | 179.7° |
| C03 | C06 | C07 | H071 | 179.6° | 180.0° |
| C08 | C09 | N10 | H091 | 119.4° | 119.9° |
| C08 | C09 | N10 | H092 | 119.4° | 120.0° |
| C09 | C08 | C05 | C04 | 179.0° | 180.0° |
| C08 | C09 | N10 | C11 | 71.7° | 180.0° |
| C09 | C08 | C05 | H051 | 1.0° | 0.1° |
| C09 | C08 | C07 | H071 | 1.5° | 0.0° |
| C08 | C09 | H091 | H092 | 121.7° | 120.0° |
| C08 | C09 | N10 | H101 | 108.3° | 0.0° |
| N10 | C09 | C08 | C05 | 63.2° | 90.4° |
| C09 | N10 | C11 | H101 | 180.0° | 179.9° |
| C09 | N10 | C11 | O45 | 0.7° | 0.0° |
| C09 | N10 | C11 | C12 | 178.7° | 180.0° |
| N10 | C09 | H091 | H092 | 121.7° | 120.0° |
| C08 | C05 | C04 | C03 | 0.9° | 0.0° |
| C08 | C05 | C04 | H051 | 180.0° | 180.0° |
| C08 | C05 | C04 | H041 | 179.1° | 180.0° |
| C05 | C08 | C07 | H071 | 179.1° | 179.7° |
| C05 | C08 | C09 | H091 | 177.4° | 29.6° |
| C05 | C08 | C09 | H092 | 56.2° | 149.6° |
| C03 | S02 | O01 | N46 | 116.7° | 114.1° |
| S02 | C03 | C04 | C05 | 178.7° | 180.0° |
| C03 | S02 | N46 | C47 | 53.5° | 60.8° |
| S02 | C03 | C04 | H041 | 1.3° | 0.0° |
| S02 | C03 | C06 | H061 | 0.6° | 0.0° |
| C03 | S02 | N46 | H461 | 68.4° | 119.2° |
| C04 | C03 | S02 | O01 | 26.8° | 156.4° |
| C04 | C03 | S02 | N46 | 94.8° | 90.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | H051 | 179.1° | 180.0° |
| C04 | C03 | C06 | H061 | 178.9° | 179.7° |
| O01 | S02 | N46 | C47 | 175.9° | 52.8° |
| O01 | S02 | N46 | H461 | 54.0° | 127.3° |
| S02 | N46 | C47 | C48 | 76.6° | 35.6° |
| S02 | N46 | C47 | H461 | 121.8° | 180.0° |
| S02 | N46 | C47 | C53 | 105.8° | 144.7° |
| C49 | C48 | C47 | H481 | 180.0° | 179.9° |
| C48 | C49 | C50 | H491 | 180.0° | 180.0° |
| C49 | C48 | C47 | N46 | 178.1° | 179.7° |
| C49 | C48 | C47 | C53 | 0.5° | 0.1° |
| C48 | C49 | C50 | C51 | 179.8° | 180.0° |
| C48 | C49 | C50 | C52 | 0.2° | 0.0° |
| C47 | C48 | C49 | C50 | 0.2° | 0.0° |
| C48 | C47 | N46 | C53 | 177.6° | 179.7° |
| C48 | C47 | C53 | C52 | 0.6° | 0.0° |
| C48 | C47 | C53 | N54 | 179.7° | 180.0° |
| C47 | C48 | C49 | H491 | 179.8° | 179.9° |
| C48 | C47 | N46 | H461 | 161.5° | 144.4° |
| C49 | C50 | C51 | C52 | 179.7° | 179.9° |
| C49 | C50 | C52 | C53 | 0.1° | 0.1° |
| C49 | C50 | C52 | C56 | 179.1° | 180.0° |
| C50 | C49 | C48 | H481 | 179.9° | 179.9° |
| C49 | C50 | C51 | H512 | 90.2° | 90.0° |
| C49 | C50 | C51 | H513 | 149.8° | 150.0° |
| C49 | C50 | C51 | H511 | 29.8° | 30.0° |
| N10 | C11 | O45 | C12 | 178.0° | 180.0° |
| N10 | C11 | C12 | C13 | 4.4° | 180.0° |
| N10 | C11 | C12 | C15 | 175.2° | 0.3° |
| C11 | N10 | C09 | H091 | 47.7° | 60.1° |
| C11 | N10 | C09 | H092 | 168.9° | 60.0° |
| O45 | C11 | C12 | C13 | 177.5° | 0.0° |
| O45 | C11 | C12 | C15 | 2.9° | 179.7° |
| O45 | C11 | N10 | H101 | 179.3° | 180.0° |
| N46 | C47 | C53 | C52 | 178.2° | 179.7° |
| N46 | C47 | C53 | N54 | 2.1° | 0.3° |
| N46 | C47 | C48 | H481 | 1.9° | 0.4° |
| C47 | C53 | C52 | C50 | 0.3° | 0.0° |
| C47 | C53 | C52 | N54 | 179.8° | 180.0° |
| C47 | C53 | C52 | C56 | 179.7° | 180.0° |
| C47 | C53 | N54 | C55 | 179.9° | 180.0° |
| C53 | C47 | C48 | H481 | 179.5° | 180.0° |
| C53 | C47 | N46 | H461 | 16.0° | 35.2° |
| C47 | C53 | N54 | H541 | 0.1° | 0.0° |
| C51 | C50 | C52 | C53 | 179.8° | 180.0° |
| C51 | C50 | C52 | C56 | 0.5° | 0.1° |
| C51 | C50 | C49 | H491 | 0.2° | 0.1° |
| C50 | C51 | H512 | H513 | 120.0° | 120.0° |
| C50 | C51 | H512 | H511 | 120.0° | 120.0° |
| C50 | C51 | H513 | H511 | 120.0° | 119.9° |
| C50 | C52 | C53 | C56 | 179.5° | 179.9° |
| C50 | C52 | C53 | N54 | 180.0° | 180.0° |
| C50 | C52 | C56 | C57 | 0.8° | 0.0° |
| C50 | C52 | C56 | C55 | 179.8° | 180.0° |
| C52 | C50 | C49 | H491 | 179.8° | 180.0° |
| C52 | C50 | C51 | H512 | 90.2° | 90.0° |
| C52 | C50 | C51 | H513 | 29.8° | 30.1° |
| C52 | C50 | C51 | H511 | 149.8° | 150.0° |
| C11 | C12 | C13 | C15 | 179.6° | 179.7° |
| C11 | C12 | C13 | C14 | 178.6° | 180.0° |
| C11 | C12 | C15 | C16 | 179.5° | 179.9° |
| C11 | C12 | C13 | H131 | 1.5° | 0.0° |
| C11 | C12 | C15 | H151 | 0.5° | 0.0° |
| C12 | C11 | N10 | H101 | 1.3° | 0.0° |
| C52 | C53 | N54 | C55 | 0.3° | 0.0° |
| C53 | C52 | C56 | C57 | 179.9° | 179.9° |
| C53 | C52 | C56 | C55 | 0.5° | 0.0° |
| C52 | C53 | N54 | H541 | 179.7° | 180.0° |
| N54 | C53 | C52 | C56 | 0.5° | 0.0° |
| C53 | N54 | C55 | H541 | 180.0° | 180.0° |
| C53 | N54 | C55 | C56 | 0.0° | 0.0° |
| C53 | N54 | C55 | H551 | 180.0° | 180.0° |
| C52 | C56 | C55 | N54 | 0.3° | 0.0° |
| C52 | C56 | C57 | C55 | 179.3° | 180.0° |
| C52 | C56 | C57 | N58 | 22.1° | 76.7° |
| C52 | C56 | C55 | H551 | 179.7° | 180.0° |
| N54 | C55 | C56 | C57 | 179.7° | 179.9° |
| N54 | C55 | C56 | H551 | 180.0° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C13 | C12 | C15 | C16 | 0.1° | 0.2° |
| C12 | C13 | C14 | C17 | 1.4° | 0.0° |
| C12 | C13 | C14 | H141 | 178.6° | 180.0° |
| C13 | C12 | C15 | H151 | 179.9° | 179.7° |
| C15 | C12 | C13 | C14 | 1.0° | 0.2° |
| C12 | C15 | C16 | H151 | 180.0° | 179.9° |
| C12 | C15 | C16 | C17 | 0.5° | 0.1° |
| C15 | C12 | C13 | H131 | 179.0° | 179.7° |
| C12 | C15 | C16 | H161 | 179.5° | 180.0° |
| C57 | C56 | C55 | H551 | 0.3° | 0.0° |
| C55 | C56 | C57 | N58 | 157.2° | 103.3° |
| C56 | C55 | N54 | H541 | 180.0° | 180.0° |
| C13 | C14 | C17 | H141 | 180.0° | 180.0° |
| C13 | C14 | C17 | C16 | 0.9° | 0.3° |
| C13 | C14 | C17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C17 | C14 | 0.1° | 0.3° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 179.2° | 179.9° |
| C14 | C17 | C16 | C18 | 179.3° | 179.8° |
| C14 | C17 | C18 | C19 | 12.9° | NaN° |
| C14 | C17 | C18 | C44 | 165.6° | 0.2° |
| C17 | C14 | C13 | H131 | 178.6° | 180.0° |
| C14 | C17 | C16 | H161 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 167.8° | 0.2° |
| C16 | C17 | C18 | C44 | 13.7° | 180.0° |
| C16 | C17 | C14 | H141 | 179.1° | 179.7° |
| C17 | C16 | C15 | H151 | 179.5° | 180.0° |
| C17 | C18 | C19 | C44 | 178.5° | 179.8° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | C44 | C43 | 179.1° | 179.7° |
| C18 | C17 | C14 | H141 | 0.2° | 0.1° |
| C18 | C17 | C16 | H161 | 0.8° | 0.0° |
| C17 | C18 | C19 | H191 | 0.5° | 0.0° |
| C17 | C18 | C44 | H441 | 0.9° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C19 | C18 | C44 | C43 | 0.7° | 0.5° |
| C18 | C19 | C20 | C21 | 0.8° | 0.0° |
| C18 | C19 | C20 | H201 | 179.2° | 179.9° |
| C19 | C18 | C44 | H441 | 179.3° | 179.8° |
| C44 | C18 | C19 | C20 | 1.0° | 0.3° |
| C18 | C44 | C43 | H441 | 180.0° | 179.7° |
| C18 | C44 | C43 | C21 | 0.2° | 0.5° |
| C44 | C18 | C19 | H191 | 179.0° | 179.8° |
| C18 | C44 | C43 | H431 | 179.8° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C43 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C44 | C43 | C21 | C20 | 0.0° | 0.3° |
| C44 | C43 | C21 | H431 | 180.0° | 179.8° |
| C44 | C43 | C21 | C22 | 179.6° | 179.8° |
| C20 | C21 | C43 | C22 | 179.6° | 180.0° |
| C20 | C21 | C22 | N23 | 26.3° | 146.6° |
| C20 | C21 | C22 | C37 | 155.8° | 33.2° |
| C21 | C20 | C19 | H191 | 179.2° | 180.0° |
| C20 | C21 | C43 | H431 | 180.0° | 179.9° |
| C43 | C21 | C22 | N23 | 154.1° | 33.4° |
| C43 | C21 | C22 | C37 | 23.8° | 146.8° |
| C43 | C21 | C20 | H201 | 179.7° | 179.9° |
| C21 | C43 | C44 | H441 | 179.8° | 179.8° |
| C21 | C22 | N23 | C37 | 177.9° | 179.8° |
| C21 | C22 | C37 | C38 | 43.7° | 37.1° |
| C21 | C22 | N23 | C24 | 177.0° | 175.6° |
| C21 | C22 | C37 | C36 | 131.6° | 142.3° |
| C22 | C21 | C20 | H201 | 0.1° | 0.1° |
| C22 | C21 | C43 | H431 | 0.4° | 0.1° |
| C39 | C38 | C37 | C22 | 3.4° | 1.8° |
| C39 | C38 | C37 | C40 | 177.4° | 179.9° |
| C39 | C38 | C37 | C36 | 179.2° | 178.7° |
| C39 | C38 | C40 | C41 | 2.5° | 0.2° |
| C39 | C38 | C40 | S42 | 179.1° | 179.8° |
| C38 | C39 | H392 | H391 | 120.0° | 120.0° |
| C38 | C39 | H392 | H393 | 120.0° | 120.0° |
| C38 | C39 | H391 | H393 | 120.0° | 119.9° |
| N23 | C22 | C37 | C38 | 138.3° | 143.1° |
| N23 | C22 | C37 | C36 | 46.4° | 37.5° |
| C22 | N23 | C24 | C25 | 172.5° | 57.7° |
| C22 | N23 | C24 | C30 | 68.7° | 62.1° |
| C22 | N23 | C24 | H241 | 52.8° | 177.9° |
| C22 | C37 | C38 | C36 | 175.8° | 179.5° |
| C22 | C37 | C38 | C40 | 179.2° | 178.1° |
| C37 | C22 | N23 | C24 | 0.9° | 4.6° |
| C22 | C37 | C36 | S42 | 179.8° | 177.6° |
| C22 | C37 | C36 | N35 | 6.5° | 3.7° |
| C37 | C38 | C40 | C41 | 179.8° | 179.7° |
| C37 | C38 | C40 | S42 | 1.8° | 0.3° |
| C38 | C37 | C36 | S42 | 3.7° | 1.9° |
| C38 | C37 | C36 | N35 | 177.5° | 176.8° |
| C37 | C38 | C39 | H392 | 88.6° | 95.0° |
| C37 | C38 | C39 | H391 | 151.4° | 145.0° |
| C37 | C38 | C39 | H393 | 31.5° | 25.1° |
| C40 | C38 | C37 | C36 | 3.4° | 1.4° |
| C38 | C40 | C41 | S42 | 178.2° | 180.0° |
| C38 | C40 | S42 | C36 | 0.4° | 0.6° |
| C40 | C38 | C39 | H392 | 88.4° | 84.9° |
| C40 | C38 | C39 | H391 | 31.6° | 35.1° |
| C40 | C38 | C39 | H393 | 151.6° | 155.0° |
| C38 | C40 | C41 | H411 | 178.2° | 90.0° |
| C38 | C40 | C41 | H413 | 58.1° | 150.0° |
| C38 | C40 | C41 | H412 | 61.8° | 30.0° |
| C28 | O27 | C26 | O29 | 9.9° | 0.0° |
| C28 | O27 | C26 | C25 | 171.9° | 180.0° |
| O27 | C28 | H281 | H282 | 120.0° | 119.9° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 119.9° |
| N23 | C24 | C25 | C26 | 64.5° | 65.3° |
| N23 | C24 | C25 | C30 | 117.7° | 119.7° |
| N23 | C24 | C25 | H241 | 121.4° | 120.2° |
| N23 | C24 | C30 | H241 | 122.7° | 119.9° |
| N23 | C24 | C30 | N35 | 68.0° | 59.7° |
| N23 | C24 | C30 | N31 | 108.4° | 120.1° |
| N23 | C24 | C25 | H251 | 175.5° | 54.7° |
| N23 | C24 | C25 | H252 | 55.5° | 174.6° |
| C37 | C36 | S42 | C40 | 2.5° | 1.4° |
| C37 | C36 | S42 | N35 | 172.8° | 178.7° |
| C37 | C36 | N35 | C30 | 38.7° | 33.5° |
| C37 | C36 | N35 | C33 | 144.8° | 146.6° |
| O29 | C26 | O27 | C25 | 178.2° | 180.0° |
| O29 | C26 | C25 | C24 | 13.0° | 0.0° |
| O29 | C26 | C25 | H251 | 107.0° | 120.0° |
| O29 | C26 | C25 | H252 | 133.0° | 120.0° |
| C41 | C40 | S42 | C36 | 178.0° | 179.4° |
| C40 | C41 | H411 | H413 | 120.0° | 120.0° |
| C40 | C41 | H411 | H412 | 120.0° | 120.0° |
| C40 | C41 | H413 | H412 | 119.9° | 120.0° |
| C40 | S42 | C36 | N35 | 175.3° | 177.2° |
| S42 | C40 | C41 | H411 | 0.0° | 90.0° |
| S42 | C40 | C41 | H413 | 120.0° | 30.0° |
| S42 | C40 | C41 | H412 | 120.0° | 150.0° |
| O27 | C26 | C25 | C24 | 168.7° | 180.0° |
| O27 | C26 | C25 | H251 | 71.3° | 60.0° |
| O27 | C26 | C25 | H252 | 48.7° | 60.0° |
| C26 | O27 | C28 | H281 | 180.0° | 60.0° |
| C26 | O27 | C28 | H282 | 60.0° | 60.0° |
| C26 | O27 | C28 | H283 | 60.0° | 180.0° |
| C26 | C25 | C24 | H251 | 120.0° | 120.0° |
| C26 | C25 | C24 | H252 | 120.0° | 120.0° |
| C26 | C25 | C24 | C30 | 177.8° | 175.0° |
| C26 | C25 | C24 | H241 | 56.9° | 54.8° |
| C26 | C25 | H251 | H252 | 120.0° | 120.0° |
| C25 | C24 | C30 | H241 | 120.6° | 120.2° |
| C25 | C24 | C30 | N35 | 175.4° | 60.2° |
| C25 | C24 | C30 | N31 | 8.3° | 120.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C30 | N35 | C36 | 4.3° | 0.9° |
| C24 | C30 | N35 | N31 | 177.1° | 179.8° |
| C24 | C30 | N35 | C33 | 178.7° | 179.2° |
| C24 | C30 | N31 | N32 | 178.8° | 179.3° |
| C30 | C24 | C25 | H251 | 57.8° | 65.0° |
| C30 | C24 | C25 | H252 | 62.2° | 55.0° |
| S42 | C36 | N35 | C30 | 133.8° | 145.0° |
| S42 | C36 | N35 | C33 | 42.8° | 34.9° |
| C36 | N35 | C30 | C33 | 177.0° | 179.9° |
| C36 | N35 | C30 | N31 | 178.7° | 179.3° |
| C36 | N35 | C33 | C34 | 2.1° | 0.6° |
| C36 | N35 | C33 | N32 | 177.6° | 179.4° |
| C30 | N35 | C33 | C34 | 179.3° | 179.5° |
| C30 | N35 | C33 | N32 | 0.5° | 0.5° |
| N35 | C30 | N31 | N32 | 2.2° | 0.5° |
| N35 | C30 | C24 | H241 | 54.7° | 179.6° |
| C33 | N35 | C30 | N31 | 1.7° | 0.6° |
| N35 | C33 | C34 | N32 | 179.7° | 180.0° |
| N35 | C33 | N32 | N31 | 0.9° | 0.2° |
| N35 | C33 | C34 | H343 | 179.7° | 90.0° |
| N35 | C33 | C34 | H341 | 60.3° | 30.0° |
| N35 | C33 | C34 | H342 | 59.7° | 150.0° |
| C30 | N31 | N32 | C33 | 1.9° | 0.2° |
| N31 | C30 | C24 | H241 | 128.9° | 0.1° |
| C34 | C33 | N32 | N31 | 179.4° | 179.8° |
| C33 | C34 | H343 | H341 | 120.0° | 120.0° |
| C33 | C34 | H343 | H342 | 120.0° | 120.0° |
| C33 | C34 | H341 | H342 | 120.0° | 120.0° |
| N32 | C33 | C34 | H343 | 0.0° | 90.0° |
| N32 | C33 | C34 | H341 | 120.0° | 150.0° |
| N32 | C33 | C34 | H342 | 120.0° | 29.9° |
| H041 | C04 | C05 | H051 | 0.9° | 0.0° |
| H061 | C06 | C07 | H071 | 0.4° | 0.0° |
| H091 | C09 | N10 | H101 | 132.3° | 120.0° |
| H092 | C09 | N10 | H101 | 11.2° | 120.0° |
| H131 | C13 | C14 | H141 | 1.4° | 0.0° |
| H151 | C15 | C16 | H161 | 0.5° | 0.1° |
| H191 | C19 | C20 | H201 | 0.8° | 0.0° |
| H241 | C24 | C25 | H251 | 63.1° | 174.8° |
| H241 | C24 | C25 | H252 | 176.9° | 65.2° |
| H281 | C28 | H282 | H283 | 120.0° | 120.1° |
| H343 | C34 | H341 | H342 | 120.0° | 119.9° |
| H392 | C39 | H391 | H393 | 120.0° | 120.1° |
| H411 | C41 | H413 | H412 | 120.0° | 120.0° |
| H431 | C43 | C44 | H441 | 0.2° | 0.0° |
| H481 | C48 | C49 | H491 | 0.1° | 0.0° |
| H512 | C51 | H513 | H511 | 119.9° | 120.0° |
| H551 | C55 | N54 | H541 | 0.0° | 0.0° |
