A1BUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.35Å | 1.21Å | Aromatic |
| C02 | N03 | sing | 1.36Å | 1.39Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.24Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.22Å | Aromatic |
| C05 | C01 | sing | 1.40Å | 1.47Å | Aromatic |
| C01 | C06 | sing | 1.51Å | 1.49Å | |
| C06 | C07 | sing | 1.53Å | 1.58Å | |
| C07 | C08 | sing | 1.54Å | 1.65Å | |
| C08 | C02 | sing | 1.51Å | 1.44Å | |
| C05 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | F10 | sing | 1.40Å | 1.37Å | |
| C09 | F11 | sing | 1.40Å | 1.37Å | |
| C09 | F12 | sing | 1.40Å | 1.36Å | |
| N03 | C13 | sing | 1.46Å | 1.49Å | |
| C13 | C14 | sing | 1.51Å | 1.57Å | |
| C14 | O15 | doub | 1.21Å | 1.19Å | |
| C14 | N16 | sing | 1.35Å | 1.49Å | |
| C08 | F17 | sing | 1.40Å | 1.36Å | |
| C08 | F18 | sing | 1.40Å | 1.37Å | |
| N16 | C19 | sing | 1.46Å | 1.47Å | |
| C19 | C20 | sing | 1.51Å | 1.56Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | N28 | doub | 1.32Å | 1.34Å | Aromatic |
| N28 | C29 | sing | 1.33Å | 1.35Å | Aromatic |
| C29 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C31 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.48Å | 1.56Å | |
| C33 | C34 | doub | 1.40Å | 1.44Å | Aromatic |
| C34 | C35 | sing | 1.41Å | 1.40Å | Aromatic |
| C35 | C36 | doub | 1.40Å | 1.42Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | C38 | doub | 1.39Å | 1.41Å | Aromatic |
| C38 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | CL39 | sing | 1.74Å | 1.79Å | |
| C29 | C40 | sing | 1.43Å | 1.56Å | |
| C40 | C41 | trip | 1.17Å | 1.22Å | |
| C41 | C42 | sing | 1.47Å | 1.57Å | |
| C42 | S43 | sing | 1.81Å | 1.85Å | |
| C42 | C44 | sing | 1.53Å | 1.57Å | |
| C42 | C45 | sing | 1.53Å | 1.57Å | |
| C34 | N46 | sing | 1.37Å | 1.37Å | Aromatic |
| N46 | N47 | sing | 1.40Å | 1.34Å | Aromatic |
| N47 | C48 | doub | 1.31Å | 1.32Å | Aromatic |
| C48 | C35 | sing | 1.46Å | 1.46Å | Aromatic |
| N46 | C49 | sing | 1.46Å | 1.46Å | |
| C49 | C50 | sing | 1.53Å | 1.54Å | |
| C50 | F51 | sing | 1.40Å | 1.37Å | |
| C50 | F52 | sing | 1.40Å | 1.37Å | |
| C50 | F53 | sing | 1.40Å | 1.37Å | |
| S43 | O54 | doub | 1.42Å | 1.47Å | |
| S43 | C55 | sing | 1.81Å | 1.84Å | |
| S43 | O56 | doub | 1.42Å | 1.47Å | |
| C48 | N57 | sing | 1.40Å | 1.46Å | |
| N57 | S58 | sing | 1.66Å | 1.72Å | |
| S58 | O59 | doub | 1.42Å | 1.47Å | |
| S58 | C60 | sing | 1.81Å | 1.83Å | |
| S58 | O61 | doub | 1.42Å | 1.47Å | |
| C07 | C62 | sing | 1.53Å | 1.58Å | |
| C06 | C62 | sing | 1.53Å | 1.57Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H453 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C55 | H552 | sing | 1.09Å | 1.10Å | |
| C55 | H551 | sing | 1.09Å | 1.10Å | |
| C55 | H553 | sing | 1.09Å | 1.10Å | |
| C60 | H603 | sing | 1.09Å | 1.10Å | |
| C60 | H602 | sing | 1.09Å | 1.10Å | |
| C60 | H601 | sing | 1.09Å | 1.10Å | |
| C62 | H622 | sing | 1.09Å | 1.10Å | |
| C62 | H621 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N57 | H571 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 108.4° | 107.8° |
| C02 | C01 | C05 | 104.7° | 107.9° |
| C02 | C01 | C06 | 116.5° | 110.9° |
| C01 | C02 | C08 | 116.0° | 111.1° |
| C02 | N03 | N04 | 108.8° | 107.9° |
| N03 | C02 | C08 | 135.6° | 141.2° |
| C02 | N03 | C13 | 128.0° | 126.1° |
| N03 | N04 | C05 | 111.0° | 108.2° |
| N04 | N03 | C13 | 123.3° | 126.0° |
| N04 | C05 | C01 | 107.1° | 108.2° |
| N04 | C05 | C09 | 127.5° | 125.9° |
| C05 | C01 | C06 | 138.8° | 141.1° |
| C01 | C05 | C09 | 125.4° | 125.9° |
| C01 | C06 | C07 | 102.8° | 106.8° |
| C01 | C06 | C62 | 134.8° | 119.0° |
| C01 | C06 | H061 | 113.3° | 117.2° |
| C06 | C07 | C08 | 101.6° | 104.5° |
| C06 | C07 | C62 | 59.6° | 59.9° |
| C07 | C06 | C62 | 60.1° | 59.9° |
| C07 | C06 | H061 | 111.8° | 120.9° |
| C06 | C07 | H071 | 113.9° | 121.8° |
| C07 | C08 | C02 | 103.0° | 106.7° |
| C07 | C08 | F17 | 110.2° | 110.0° |
| C07 | C08 | F18 | 110.2° | 110.0° |
| C08 | C07 | C62 | 133.1° | 118.5° |
| C08 | C07 | H071 | 112.9° | 117.5° |
| C02 | C08 | F17 | 107.2° | 110.1° |
| C02 | C08 | F18 | 107.5° | 110.0° |
| C05 | C09 | F10 | 109.4° | 109.5° |
| C05 | C09 | F11 | 108.7° | 109.5° |
| C05 | C09 | F12 | 109.4° | 109.5° |
| F10 | C09 | F11 | 109.3° | 109.5° |
| F10 | C09 | F12 | 110.0° | 109.4° |
| F11 | C09 | F12 | 109.9° | 109.5° |
| N03 | C13 | C14 | 118.7° | 109.5° |
| N03 | C13 | H132 | 107.1° | 109.5° |
| N03 | C13 | H131 | 107.1° | 109.5° |
| C13 | C14 | O15 | 119.5° | 120.0° |
| C13 | C14 | N16 | 121.3° | 120.0° |
| C14 | C13 | H132 | 107.1° | 109.4° |
| C14 | C13 | H131 | 107.1° | 109.5° |
| O15 | C14 | N16 | 119.1° | 120.0° |
| C14 | N16 | C19 | 122.6° | 120.0° |
| C14 | N16 | H161 | 118.7° | 120.0° |
| F17 | C08 | F18 | 117.6° | 110.0° |
| N16 | C19 | C20 | 109.2° | 109.4° |
| N16 | C19 | C21 | 115.3° | 109.5° |
| N16 | C19 | H191 | 108.3° | 109.5° |
| C19 | N16 | H161 | 118.7° | 120.0° |
| C20 | C19 | C21 | 108.9° | 109.5° |
| C19 | C20 | N28 | 121.0° | 119.7° |
| C19 | C20 | C32 | 118.7° | 119.6° |
| C20 | C19 | H191 | 107.2° | 109.5° |
| C19 | C21 | C22 | 113.3° | 109.5° |
| C19 | C21 | H212 | 108.5° | 109.4° |
| C19 | C21 | H211 | 108.5° | 109.4° |
| C21 | C19 | H191 | 107.6° | 109.5° |
| C21 | C22 | C23 | 122.2° | 120.0° |
| C21 | C22 | C27 | 118.2° | 120.0° |
| C22 | C21 | H212 | 108.5° | 109.5° |
| C22 | C21 | H211 | 108.5° | 109.4° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C23 | C22 | C27 | 119.6° | 120.0° |
| C22 | C23 | H231 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C23 | H231 | 119.9° | 120.0° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C26 | C25 | H251 | 120.1° | 120.0° |
| C26 | C27 | C22 | 120.3° | 120.0° |
| C27 | C26 | H261 | 119.9° | 120.0° |
| C26 | C27 | H271 | 119.8° | 120.0° |
| C22 | C27 | H271 | 119.9° | 120.0° |
| C20 | N28 | C29 | 122.4° | 121.7° |
| N28 | C20 | C32 | 120.3° | 120.7° |
| N28 | C29 | C30 | 119.8° | 120.8° |
| N28 | C29 | C40 | 121.1° | 119.6° |
| C29 | C30 | C31 | 119.8° | 119.1° |
| C30 | C29 | C40 | 119.1° | 119.6° |
| C29 | C30 | H301 | 120.1° | 120.4° |
| C30 | C31 | C32 | 118.1° | 118.5° |
| C31 | C30 | H301 | 120.1° | 120.4° |
| C30 | C31 | H311 | 120.9° | 120.8° |
| C31 | C32 | C20 | 119.5° | 119.1° |
| C31 | C32 | C33 | 122.8° | 120.5° |
| C32 | C31 | H311 | 121.0° | 120.8° |
| C20 | C32 | C33 | 117.6° | 120.4° |
| C32 | C33 | C34 | 126.1° | 120.2° |
| C32 | C33 | C38 | 114.1° | 120.2° |
| C33 | C34 | C35 | 118.6° | 119.5° |
| C34 | C33 | C38 | 119.8° | 119.6° |
| C33 | C34 | N46 | 136.5° | 133.6° |
| C34 | C35 | C36 | 121.0° | 119.9° |
| C35 | C34 | N46 | 104.9° | 106.9° |
| C34 | C35 | C48 | 106.5° | 106.3° |
| C35 | C36 | C37 | 120.2° | 119.9° |
| C35 | C36 | CL39 | 119.9° | 120.1° |
| C36 | C35 | C48 | 132.5° | 133.8° |
| C36 | C37 | C38 | 119.4° | 120.6° |
| C37 | C36 | CL39 | 119.9° | 120.1° |
| C36 | C37 | H371 | 120.3° | 119.7° |
| C37 | C38 | C33 | 121.0° | 120.5° |
| C38 | C37 | H371 | 120.3° | 119.7° |
| C37 | C38 | H381 | 119.5° | 119.8° |
| C33 | C38 | H381 | 119.5° | 119.7° |
| C29 | C40 | C41 | 177.5° | 180.0° |
| C40 | C41 | C42 | 172.2° | 180.0° |
| C41 | C42 | S43 | 82.1° | 109.5° |
| C41 | C42 | C44 | 134.2° | 109.4° |
| C41 | C42 | C45 | 76.8° | 109.5° |
| S43 | C42 | C44 | 84.2° | 109.5° |
| S43 | C42 | C45 | 135.6° | 109.5° |
| C42 | S43 | O54 | 112.1° | 108.6° |
| C42 | S43 | C55 | 112.1° | 101.9° |
| C42 | S43 | O56 | 111.7° | 108.6° |
| C44 | C42 | C45 | 83.4° | 109.5° |
| C42 | C44 | H441 | 109.5° | 109.5° |
| C42 | C44 | H443 | 109.5° | 109.4° |
| C42 | C44 | H442 | 109.5° | 109.5° |
| C42 | C45 | H451 | 109.5° | 109.5° |
| C42 | C45 | H452 | 109.5° | 109.4° |
| C42 | C45 | H453 | 109.5° | 109.5° |
| C34 | N46 | N47 | 112.0° | 109.2° |
| C34 | N46 | C49 | 125.5° | 125.4° |
| N46 | N47 | C48 | 109.6° | 110.0° |
| N47 | N46 | C49 | 122.5° | 125.4° |
| N47 | C48 | C35 | 107.0° | 107.6° |
| N47 | C48 | N57 | 127.4° | 126.2° |
| C35 | C48 | N57 | 125.6° | 126.2° |
| N46 | C49 | C50 | 110.8° | 109.5° |
| N46 | C49 | H491 | 109.1° | 109.4° |
| N46 | C49 | H492 | 109.1° | 109.5° |
| C49 | C50 | F51 | 107.6° | 109.5° |
| C49 | C50 | F52 | 109.4° | 109.4° |
| C49 | C50 | F53 | 110.5° | 109.5° |
| C50 | C49 | H491 | 109.1° | 109.4° |
| C50 | C49 | H492 | 109.1° | 109.5° |
| F51 | C50 | F52 | 109.9° | 109.5° |
| F51 | C50 | F53 | 110.2° | 109.5° |
| F52 | C50 | F53 | 109.3° | 109.5° |
| O54 | S43 | C55 | 107.9° | 108.6° |
| O54 | S43 | O56 | 100.4° | 119.2° |
| C55 | S43 | O56 | 112.1° | 108.6° |
| S43 | C55 | H552 | 109.5° | 109.5° |
| S43 | C55 | H551 | 109.4° | 109.5° |
| S43 | C55 | H553 | 109.5° | 109.5° |
| C48 | N57 | S58 | 120.8° | 120.0° |
| C48 | N57 | H571 | 106.5° | 120.0° |
| N57 | S58 | O59 | 110.6° | 104.3° |
| N57 | S58 | C60 | 108.9° | 104.5° |
| N57 | S58 | O61 | 111.9° | 104.3° |
| S58 | N57 | H571 | 106.6° | 120.0° |
| O59 | S58 | C60 | 111.5° | 110.5° |
| O59 | S58 | O61 | 101.3° | 121.0° |
| C60 | S58 | O61 | 112.4° | 110.6° |
| S58 | C60 | H603 | 109.5° | 109.4° |
| S58 | C60 | H602 | 109.5° | 109.5° |
| S58 | C60 | H601 | 109.4° | 109.5° |
| C07 | C62 | C06 | 60.3° | 60.2° |
| C62 | C07 | H071 | 114.0° | 120.2° |
| C07 | C62 | H622 | 119.9° | 117.5° |
| C07 | C62 | H621 | 120.0° | 117.5° |
| C62 | C06 | H061 | 111.9° | 119.5° |
| C06 | C62 | H622 | 119.9° | 117.5° |
| C06 | C62 | H621 | 120.0° | 117.4° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H443 | C44 | H442 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.5° |
| H451 | C45 | H453 | 109.5° | 109.5° |
| H452 | C45 | H453 | 109.4° | 109.4° |
| H491 | C49 | H492 | 109.5° | 109.4° |
| H552 | C55 | H551 | 109.5° | 109.4° |
| H552 | C55 | H553 | 109.5° | 109.4° |
| H551 | C55 | H553 | 109.4° | 109.5° |
| H603 | C60 | H602 | 109.5° | 109.5° |
| H603 | C60 | H601 | 109.5° | 109.5° |
| H602 | C60 | H601 | 109.5° | 109.5° |
| H622 | C62 | H621 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | C08 | 179.7° | 180.0° |
| C01 | C02 | N03 | N04 | 0.1° | 0.3° |
| C02 | C01 | C05 | N04 | 0.3° | 0.0° |
| C02 | C01 | C05 | C06 | 179.3° | 179.7° |
| C02 | C01 | C06 | C07 | 1.2° | 0.4° |
| C01 | C02 | C08 | C07 | 0.2° | 0.4° |
| C02 | C01 | C05 | C09 | 180.0° | 179.9° |
| C01 | C02 | N03 | C13 | 179.4° | 180.0° |
| C01 | C02 | C08 | F17 | 116.5° | 119.0° |
| C01 | C02 | C08 | F18 | 116.1° | 119.6° |
| C02 | C01 | C06 | C62 | 59.2° | 64.8° |
| C02 | C01 | C06 | H061 | 122.0° | 138.7° |
| C02 | N03 | N04 | C13 | 179.4° | 179.7° |
| C02 | N03 | N04 | C05 | 0.3° | 0.3° |
| N03 | C02 | C01 | C05 | 0.2° | 0.1° |
| N03 | C02 | C01 | C06 | 179.6° | 179.9° |
| N03 | C02 | C08 | C07 | 179.5° | 179.6° |
| C02 | N03 | C13 | C14 | 1.7° | 90.0° |
| N03 | C02 | C08 | F17 | 63.2° | 61.0° |
| N03 | C02 | C08 | F18 | 64.2° | 60.4° |
| C02 | N03 | C13 | H132 | 123.0° | 30.0° |
| C02 | N03 | C13 | H131 | 119.6° | 150.0° |
| N03 | N04 | C05 | C01 | 0.4° | 0.2° |
| N04 | N03 | C02 | C08 | 179.7° | 179.7° |
| N03 | N04 | C05 | C09 | 180.0° | 179.8° |
| N04 | N03 | C13 | C14 | 179.1° | 90.4° |
| N04 | N03 | C13 | H132 | 57.7° | 149.7° |
| N04 | N03 | C13 | H131 | 59.6° | 29.6° |
| N04 | C05 | C01 | C09 | 179.6° | 180.0° |
| N04 | C05 | C01 | C06 | 179.6° | 179.7° |
| N04 | C05 | C09 | F10 | 53.0° | 90.0° |
| N04 | C05 | C09 | F11 | 172.3° | 30.0° |
| N04 | C05 | C09 | F12 | 67.6° | 150.0° |
| C05 | N04 | N03 | C13 | 179.6° | 180.0° |
| C05 | C01 | C06 | C07 | 179.6° | 179.9° |
| C05 | C01 | C02 | C08 | 179.9° | 179.9° |
| C01 | C05 | C09 | F10 | 126.5° | 90.0° |
| C01 | C05 | C09 | F11 | 7.2° | 150.0° |
| C01 | C05 | C09 | F12 | 112.8° | 30.0° |
| C05 | C01 | C06 | C62 | 120.0° | 115.5° |
| C05 | C01 | C06 | H061 | 58.8° | 41.0° |
| C01 | C06 | C07 | C62 | 134.6° | 114.2° |
| C01 | C06 | C07 | H061 | 121.8° | 137.3° |
| C01 | C06 | C07 | C08 | 1.1° | 0.6° |
| C06 | C01 | C02 | C08 | 0.6° | 0.1° |
| C06 | C01 | C05 | C09 | 0.8° | 0.4° |
| C01 | C06 | C62 | H061 | 178.9° | 155.9° |
| C01 | C06 | C07 | H071 | 120.6° | 136.9° |
| C01 | C06 | C62 | H622 | 31.7° | 159.0° |
| C01 | C06 | C62 | H621 | 172.6° | 14.1° |
| C06 | C07 | C08 | C62 | 59.0° | 63.3° |
| C06 | C07 | C08 | H071 | 122.4° | 138.5° |
| C06 | C07 | C08 | C02 | 0.9° | 0.6° |
| C06 | C07 | C08 | F17 | 115.0° | 118.8° |
| C06 | C07 | C08 | F18 | 113.6° | 119.8° |
| C06 | C07 | C62 | H071 | 104.7° | 111.6° |
| C07 | C06 | C62 | H061 | 103.3° | 110.7° |
| C07 | C06 | C62 | H622 | 109.5° | 107.6° |
| C07 | C06 | C62 | H621 | 109.6° | 107.6° |
| C07 | C08 | C02 | F17 | 116.3° | 119.4° |
| C07 | C08 | C02 | F18 | 116.4° | 119.3° |
| C07 | C08 | F17 | F18 | 127.4° | 121.3° |
| C08 | C07 | C62 | H071 | 178.6° | 157.6° |
| C08 | C07 | C06 | H061 | 122.9° | 136.7° |
| C08 | C07 | C62 | H622 | 32.8° | 161.6° |
| C08 | C07 | C62 | H621 | 173.7° | 16.7° |
| C08 | C02 | N03 | C13 | 0.3° | 0.0° |
| C02 | C08 | F17 | F18 | 121.2° | 121.3° |
| C02 | C08 | C07 | C62 | 59.9° | 62.7° |
| C02 | C08 | C07 | H071 | 121.5° | 139.1° |
| C05 | C09 | F10 | F11 | 118.9° | 120.0° |
| C05 | C09 | F10 | F12 | 120.3° | 120.0° |
| C05 | C09 | F11 | F12 | 119.7° | 120.0° |
| F10 | C09 | F11 | F12 | 120.9° | 120.0° |
| N03 | C13 | C14 | H132 | 121.3° | 120.0° |
| N03 | C13 | C14 | H131 | 121.3° | 120.0° |
| N03 | C13 | C14 | O15 | 112.6° | 0.0° |
| N03 | C13 | C14 | N16 | 69.6° | 180.0° |
| N03 | C13 | H132 | H131 | 115.8° | 120.0° |
| C13 | C14 | O15 | N16 | 177.8° | 180.0° |
| C13 | C14 | N16 | C19 | 177.8° | 180.0° |
| C14 | C13 | H132 | H131 | 115.8° | 120.0° |
| C13 | C14 | N16 | H161 | 2.2° | 0.0° |
| O15 | C14 | N16 | C19 | 0.0° | 0.0° |
| O15 | C14 | C13 | H132 | 8.7° | 120.0° |
| O15 | C14 | C13 | H131 | 126.1° | 120.0° |
| O15 | C14 | N16 | H161 | 180.0° | 180.0° |
| C14 | N16 | C19 | H161 | 180.0° | 180.0° |
| C14 | N16 | C19 | C20 | 57.7° | 155.1° |
| C14 | N16 | C19 | C21 | 65.3° | 85.0° |
| N16 | C14 | C13 | H132 | 169.0° | 60.0° |
| N16 | C14 | C13 | H131 | 51.7° | 60.0° |
| C14 | N16 | C19 | H191 | 174.1° | 35.0° |
| F17 | C08 | C07 | C62 | 174.0° | 177.9° |
| F17 | C08 | C07 | H071 | 7.4° | 19.7° |
| F18 | C08 | C07 | C62 | 54.6° | 56.5° |
| F18 | C08 | C07 | H071 | 124.0° | 101.7° |
| N16 | C19 | C20 | C21 | 126.7° | 120.0° |
| N16 | C19 | C20 | H191 | 117.1° | 120.0° |
| N16 | C19 | C21 | H191 | 121.0° | 120.0° |
| N16 | C19 | C21 | C22 | 77.2° | 65.8° |
| N16 | C19 | C20 | N28 | 94.4° | 45.1° |
| N16 | C19 | C20 | C32 | 84.8° | 135.1° |
| N16 | C19 | C21 | H212 | 43.4° | 174.2° |
| N16 | C19 | C21 | H211 | 162.3° | 54.1° |
| C20 | C19 | C21 | H191 | 115.9° | 120.0° |
| C20 | C19 | C21 | C22 | 159.7° | 174.2° |
| C19 | C20 | N28 | C32 | 179.2° | 179.8° |
| C19 | C20 | N28 | C29 | 180.0° | 180.0° |
| C19 | C20 | C32 | C31 | 178.9° | 179.7° |
| C19 | C20 | C32 | C33 | 2.2° | 0.2° |
| C20 | C19 | C21 | H212 | 79.8° | 54.2° |
| C20 | C19 | C21 | H211 | 39.1° | 65.8° |
| C20 | C19 | N16 | H161 | 122.3° | 25.0° |
| C19 | C21 | C22 | H212 | 120.6° | 120.0° |
| C19 | C21 | C22 | H211 | 120.5° | 119.9° |
| C19 | C21 | C22 | C23 | 38.8° | 90.0° |
| C19 | C21 | C22 | C27 | 140.4° | 90.2° |
| C21 | C19 | C20 | N28 | 32.3° | 74.8° |
| C21 | C19 | C20 | C32 | 148.5° | 104.9° |
| C19 | C21 | H212 | H211 | 118.3° | 120.0° |
| C21 | C19 | N16 | H161 | 114.8° | 95.0° |
| C21 | C22 | C23 | C27 | 179.2° | 179.8° |
| C21 | C22 | C23 | C24 | 179.4° | 180.0° |
| C21 | C22 | C27 | C26 | 179.1° | 180.0° |
| C22 | C21 | H212 | H211 | 118.2° | 120.0° |
| C22 | C21 | C19 | H191 | 43.8° | 54.2° |
| C21 | C22 | C23 | H231 | 0.6° | 0.1° |
| C21 | C22 | C27 | H271 | 0.9° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.2° |
| C23 | C22 | C21 | H212 | 159.4° | 150.0° |
| C23 | C22 | C21 | H211 | 81.7° | 29.9° |
| C22 | C23 | C24 | H241 | 179.7° | 179.7° |
| C23 | C22 | C27 | H271 | 179.9° | 179.7° |
| C23 | C24 | C25 | H241 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C23 | C22 | C27 | 0.3° | 0.2° |
| C23 | C24 | C25 | H251 | 179.9° | 179.8° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.5° | 0.3° |
| C24 | C25 | C26 | H261 | 179.6° | 179.7° |
| C25 | C24 | C23 | H231 | 179.8° | 179.9° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.5° | 0.1° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C26 | C27 | H271 | 179.5° | 179.9° |
| C26 | C27 | C22 | H271 | 180.0° | 179.9° |
| C27 | C26 | C25 | H251 | 179.6° | 179.7° |
| C27 | C22 | C21 | H212 | 19.8° | 29.7° |
| C27 | C22 | C21 | H211 | 99.1° | 149.8° |
| C22 | C27 | C26 | H261 | 179.6° | 179.9° |
| C27 | C22 | C23 | H231 | 179.7° | 179.8° |
| C20 | N28 | C29 | C30 | 0.4° | 0.0° |
| N28 | C20 | C32 | C31 | 1.8° | 0.1° |
| N28 | C20 | C32 | C33 | 178.6° | 180.0° |
| C20 | N28 | C29 | C40 | 180.0° | 179.5° |
| N28 | C20 | C19 | H191 | 148.5° | 165.1° |
| N28 | C29 | C30 | C40 | 179.6° | 179.6° |
| N28 | C29 | C30 | C31 | 0.6° | 0.5° |
| C29 | N28 | C20 | C32 | 0.8° | 0.2° |
| N28 | C29 | C40 | C41 | 138.6° | 165.9° |
| N28 | C29 | C30 | H301 | 179.4° | 179.5° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.5° | 0.8° |
| C30 | C29 | C40 | C41 | 40.9° | 14.5° |
| C29 | C30 | C31 | H311 | 179.5° | 180.0° |
| C30 | C31 | C32 | H311 | 180.0° | 179.2° |
| C30 | C31 | C32 | C20 | 1.7° | 0.6° |
| C30 | C31 | C32 | C33 | 178.2° | 179.5° |
| C31 | C30 | C29 | C40 | 179.9° | 179.9° |
| C31 | C32 | C20 | C33 | 176.7° | 179.9° |
| C31 | C32 | C33 | C34 | 94.4° | 75.0° |
| C31 | C32 | C33 | C38 | 88.6° | 105.2° |
| C32 | C31 | C30 | H301 | 179.5° | 179.3° |
| C20 | C32 | C33 | C34 | 89.0° | 105.0° |
| C20 | C32 | C33 | C38 | 88.1° | 74.8° |
| C32 | C20 | C19 | H191 | 32.3° | 15.1° |
| C20 | C32 | C31 | H311 | 178.3° | 179.8° |
| C32 | C33 | C34 | C38 | 176.8° | 179.8° |
| C32 | C33 | C34 | C35 | 178.4° | 180.0° |
| C32 | C33 | C38 | C37 | 178.7° | 179.8° |
| C32 | C33 | C34 | N46 | 2.4° | 0.1° |
| C33 | C32 | C31 | H311 | 1.8° | 0.3° |
| C32 | C33 | C38 | H381 | 1.3° | 0.2° |
| C33 | C34 | C35 | N46 | 179.4° | 179.9° |
| C33 | C34 | C35 | C36 | 0.9° | 0.1° |
| C34 | C33 | C38 | C37 | 1.5° | 0.5° |
| C33 | C34 | N46 | N47 | 179.2° | 180.0° |
| C33 | C34 | C35 | C48 | 179.4° | 180.0° |
| C33 | C34 | N46 | C49 | 0.7° | 0.1° |
| C34 | C33 | C38 | H381 | 178.5° | 180.0° |
| C34 | C35 | C36 | C48 | 179.7° | 179.9° |
| C34 | C35 | C36 | C37 | 0.1° | 0.0° |
| C35 | C34 | C33 | C38 | 1.6° | 0.2° |
| C34 | C35 | C36 | CL39 | 179.8° | 179.9° |
| C35 | C34 | N46 | N47 | 0.1° | 0.1° |
| C34 | C35 | C48 | N47 | 0.1° | 0.1° |
| C35 | C34 | N46 | C49 | 180.0° | 180.0° |
| C34 | C35 | C48 | N57 | 179.6° | 180.0° |
| C35 | C36 | C37 | CL39 | 179.8° | 179.9° |
| C35 | C36 | C37 | C38 | 0.0° | 0.3° |
| C36 | C35 | C34 | N46 | 179.7° | 180.0° |
| C36 | C35 | C48 | N47 | 179.7° | 180.0° |
| C36 | C35 | C48 | N57 | 0.7° | 0.0° |
| C35 | C36 | C37 | H371 | 180.0° | 179.9° |
| C36 | C37 | C38 | H371 | 180.0° | 179.8° |
| C36 | C37 | C38 | C33 | 0.7° | 0.5° |
| C37 | C36 | C35 | C48 | 179.8° | 179.9° |
| C36 | C37 | C38 | H381 | 179.3° | 180.0° |
| C37 | C38 | C33 | H381 | 180.0° | 179.5° |
| C38 | C37 | C36 | CL39 | 179.9° | 179.8° |
| C38 | C33 | C34 | N46 | 179.2° | 179.7° |
| C33 | C38 | C37 | H371 | 179.3° | 179.7° |
| CL39 | C36 | C35 | C48 | 0.1° | 0.0° |
| CL39 | C36 | C37 | H371 | 0.1° | 0.0° |
| C29 | C40 | C41 | C42 | 43.1° | 159.3° |
| C40 | C29 | C30 | H301 | 0.1° | 0.0° |
| C40 | C41 | C42 | S43 | 126.9° | 35.2° |
| C40 | C41 | C42 | C44 | 53.1° | 84.8° |
| C40 | C41 | C42 | C45 | 13.7° | 155.2° |
| C41 | C42 | S43 | C44 | 136.2° | 120.0° |
| C41 | C42 | S43 | C45 | 61.8° | 120.0° |
| C41 | C42 | C44 | C45 | 64.3° | 120.0° |
| C41 | C42 | S43 | O54 | 22.7° | 65.5° |
| C41 | C42 | S43 | C55 | 144.2° | 180.0° |
| C41 | C42 | S43 | O56 | 89.1° | 65.5° |
| C41 | C42 | C44 | H441 | 180.0° | 60.0° |
| C41 | C42 | C44 | H443 | 60.0° | 180.0° |
| C41 | C42 | C44 | H442 | 60.0° | 60.0° |
| C41 | C42 | C45 | H451 | 180.0° | 60.0° |
| C41 | C42 | C45 | H452 | 60.0° | 180.0° |
| C41 | C42 | C45 | H453 | 60.0° | 60.0° |
| S43 | C42 | C44 | C45 | 137.3° | 120.0° |
| C42 | S43 | O54 | C55 | 123.9° | 110.1° |
| C42 | S43 | O54 | O56 | 118.7° | 124.9° |
| C42 | S43 | C55 | O56 | 126.5° | 114.5° |
| S43 | C42 | C44 | H441 | 107.0° | 180.0° |
| S43 | C42 | C44 | H443 | 133.0° | 60.0° |
| S43 | C42 | C44 | H442 | 13.0° | 60.0° |
| S43 | C42 | C45 | H451 | 116.2° | 60.0° |
| S43 | C42 | C45 | H452 | 123.8° | 60.0° |
| S43 | C42 | C45 | H453 | 3.8° | 180.0° |
| C42 | S43 | C55 | H552 | 180.0° | 60.0° |
| C42 | S43 | C55 | H551 | 60.0° | 180.0° |
| C42 | S43 | C55 | H553 | 60.0° | 60.0° |
| C44 | C42 | S43 | O54 | 158.9° | 174.5° |
| C44 | C42 | S43 | C55 | 79.6° | 60.0° |
| C44 | C42 | S43 | O56 | 47.1° | 54.5° |
| C42 | C44 | H441 | H443 | 120.0° | 120.0° |
| C42 | C44 | H441 | H442 | 120.0° | 120.0° |
| C42 | C44 | H443 | H442 | 120.0° | 120.0° |
| C44 | C42 | C45 | H451 | 41.5° | 180.0° |
| C44 | C42 | C45 | H452 | 161.6° | 60.0° |
| C44 | C42 | C45 | H453 | 78.5° | 59.9° |
| C45 | C42 | S43 | O54 | 84.5° | 54.5° |
| C45 | C42 | S43 | C55 | 154.0° | 60.0° |
| C45 | C42 | S43 | O56 | 27.3° | 174.5° |
| C45 | C42 | C44 | H441 | 115.7° | 60.0° |
| C45 | C42 | C44 | H443 | 4.3° | 60.0° |
| C45 | C42 | C44 | H442 | 124.3° | 180.0° |
| C42 | C45 | H451 | H452 | 120.0° | 120.0° |
| C42 | C45 | H451 | H453 | 120.0° | 120.1° |
| C42 | C45 | H452 | H453 | 120.0° | 120.0° |
| C34 | N46 | N47 | C49 | 179.9° | 180.0° |
| C34 | N46 | N47 | C48 | 0.0° | 0.0° |
| N46 | C34 | C35 | C48 | 0.1° | 0.1° |
| C34 | N46 | C49 | C50 | 95.4° | 96.9° |
| C34 | N46 | C49 | H491 | 24.9° | 23.0° |
| C34 | N46 | C49 | H492 | 144.4° | 143.0° |
| N46 | N47 | C48 | C35 | 0.0° | 0.0° |
| N47 | N46 | C49 | C50 | 84.5° | 83.1° |
| N46 | N47 | C48 | N57 | 179.6° | 180.0° |
| N47 | N46 | C49 | H491 | 155.2° | 157.0° |
| N47 | N46 | C49 | H492 | 35.7° | 37.0° |
| N47 | C48 | C35 | N57 | 179.6° | 180.0° |
| C48 | N47 | N46 | C49 | 180.0° | 180.0° |
| N47 | C48 | N57 | S58 | 25.6° | 0.0° |
| N47 | C48 | N57 | H571 | 147.2° | 180.0° |
| C35 | C48 | N57 | S58 | 154.8° | 179.9° |
| C35 | C48 | N57 | H571 | 33.2° | 0.0° |
| N46 | C49 | C50 | H491 | 120.2° | 119.9° |
| N46 | C49 | C50 | H492 | 120.2° | 120.1° |
| N46 | C49 | C50 | F51 | 177.7° | 60.1° |
| N46 | C49 | C50 | F52 | 58.3° | 180.0° |
| N46 | C49 | C50 | F53 | 62.0° | 60.0° |
| N46 | C49 | H491 | H492 | 119.4° | 120.0° |
| C49 | C50 | F51 | F52 | 119.0° | 120.0° |
| C49 | C50 | F51 | F53 | 120.5° | 120.1° |
| C49 | C50 | F52 | F53 | 121.0° | 120.0° |
| C50 | C49 | H491 | H492 | 119.4° | 120.0° |
| F51 | C50 | F52 | F53 | 121.1° | 120.0° |
| F51 | C50 | C49 | H491 | 62.1° | 180.0° |
| F51 | C50 | C49 | H492 | 57.5° | 60.0° |
| F52 | C50 | C49 | H491 | 178.5° | 60.0° |
| F52 | C50 | C49 | H492 | 61.9° | 59.9° |
| F53 | C50 | C49 | H491 | 58.2° | 59.9° |
| F53 | C50 | C49 | H492 | 177.8° | 179.9° |
| O54 | S43 | C55 | O56 | 109.6° | 131.0° |
| O54 | S43 | C55 | H552 | 56.1° | 54.5° |
| O54 | S43 | C55 | H551 | 63.9° | 65.5° |
| O54 | S43 | C55 | H553 | 176.2° | 174.5° |
| S43 | C55 | H552 | H551 | 120.0° | 120.1° |
| S43 | C55 | H552 | H553 | 120.0° | 120.0° |
| S43 | C55 | H551 | H553 | 120.0° | 120.1° |
| O56 | S43 | C55 | H552 | 53.5° | 174.4° |
| O56 | S43 | C55 | H551 | 173.5° | 65.5° |
| O56 | S43 | C55 | H553 | 66.5° | 54.5° |
| C48 | N57 | S58 | H571 | 121.6° | 180.0° |
| C48 | N57 | S58 | O59 | 134.7° | 51.1° |
| C48 | N57 | S58 | C60 | 102.4° | 65.0° |
| C48 | N57 | S58 | O61 | 22.6° | 178.9° |
| N57 | S58 | O59 | C60 | 121.4° | 111.8° |
| N57 | S58 | O59 | O61 | 118.8° | 116.7° |
| N57 | S58 | C60 | O61 | 124.6° | 111.7° |
| N57 | S58 | C60 | H603 | 180.0° | 60.0° |
| N57 | S58 | C60 | H602 | 60.0° | 180.0° |
| N57 | S58 | C60 | H601 | 60.0° | 60.0° |
| O59 | S58 | C60 | O61 | 113.0° | 136.7° |
| O59 | S58 | C60 | H603 | 57.6° | 171.6° |
| O59 | S58 | C60 | H602 | 177.6° | 68.4° |
| O59 | S58 | C60 | H601 | 62.4° | 51.7° |
| O59 | S58 | N57 | H571 | 103.7° | 128.9° |
| S58 | C60 | H603 | H602 | 120.0° | 120.0° |
| S58 | C60 | H603 | H601 | 120.0° | 120.0° |
| S58 | C60 | H602 | H601 | 120.0° | 120.0° |
| C60 | S58 | N57 | H571 | 19.2° | 115.0° |
| O61 | S58 | C60 | H603 | 55.4° | 51.7° |
| O61 | S58 | C60 | H602 | 64.6° | 68.3° |
| O61 | S58 | C60 | H601 | 175.4° | 171.6° |
| O61 | S58 | N57 | H571 | 144.1° | 1.1° |
| C07 | C62 | H622 | H621 | 144.6° | 145.6° |
| C06 | C62 | H622 | H621 | 144.6° | 145.5° |
| H212 | C21 | C19 | H191 | 164.3° | 65.8° |
| H211 | C21 | C19 | H191 | 76.8° | 174.1° |
| H241 | C24 | C23 | H231 | 0.3° | 0.2° |
| H241 | C24 | C25 | H251 | 0.1° | 0.0° |
| H261 | C26 | C25 | H251 | 0.4° | 0.3° |
| H261 | C26 | C27 | H271 | 0.4° | 0.1° |
| H061 | C06 | C07 | H071 | 1.2° | 0.5° |
| H061 | C06 | C62 | H622 | 147.2° | 3.1° |
| H061 | C06 | C62 | H621 | 6.3° | 141.7° |
| H071 | C07 | C62 | H622 | 145.8° | 4.0° |
| H071 | C07 | C62 | H621 | 4.9° | 140.9° |
| H191 | C19 | N16 | H161 | 5.9° | 145.0° |
| H301 | C30 | C31 | H311 | 0.5° | 0.1° |
| H371 | C37 | C38 | H381 | 0.7° | 0.2° |
| H441 | C44 | H443 | H442 | 120.0° | 120.0° |
| H451 | C45 | H452 | H453 | 120.0° | 120.0° |
| H552 | C55 | H551 | H553 | 120.0° | 119.9° |
| H603 | C60 | H602 | H601 | 120.0° | 120.0° |
