A1BTR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C29 | sing | 1.43Å | 1.36Å | |
| C32 | N11 | doub | 1.32Å | 1.44Å | Aromatic |
| C32 | N08 | sing | 1.32Å | 1.49Å | Aromatic |
| N11 | C33 | sing | 1.33Å | 1.39Å | Aromatic |
| N08 | C31 | doub | 1.33Å | 1.45Å | Aromatic |
| C29 | C27 | sing | 1.55Å | 1.61Å | |
| C29 | C30 | sing | 1.55Å | 1.51Å | |
| C33 | N14 | sing | 1.38Å | 1.50Å | |
| C33 | C34 | doub | 1.41Å | 1.55Å | Aromatic |
| O18 | C27 | sing | 1.43Å | 1.48Å | |
| C31 | C34 | sing | 1.40Å | 1.36Å | Aromatic |
| C31 | N06 | sing | 1.37Å | 1.36Å | Aromatic |
| C27 | C25 | sing | 1.54Å | 1.28Å | |
| C34 | N17 | sing | 1.35Å | 1.37Å | Aromatic |
| C30 | N06 | sing | 1.46Å | 1.51Å | |
| C30 | O22 | sing | 1.44Å | 1.35Å | |
| O24 | P02 | doub | 1.48Å | 1.56Å | |
| N06 | C35 | sing | 1.36Å | 1.37Å | Aromatic |
| N17 | C35 | doub | 1.30Å | 1.37Å | Aromatic |
| O26 | P01 | doub | 1.48Å | 1.46Å | |
| C25 | C23 | sing | 1.53Å | 1.57Å | |
| C25 | O22 | sing | 1.44Å | 1.64Å | |
| C23 | O15 | sing | 1.43Å | 1.46Å | |
| O15 | P02 | sing | 1.61Å | 1.67Å | |
| P02 | O09 | sing | 1.61Å | 1.66Å | |
| P02 | O12 | sing | 1.61Å | 1.53Å | |
| O09 | P01 | sing | 1.61Å | 1.60Å | |
| P01 | O07 | sing | 1.61Å | 1.45Å | |
| P01 | O05 | sing | 1.61Å | 1.67Å | |
| C21 | O05 | sing | 1.43Å | 1.44Å | |
| C21 | C19 | sing | 1.53Å | 1.50Å | |
| O47 | C46 | doub | 1.21Å | 1.16Å | |
| C16 | C19 | sing | 1.54Å | 1.28Å | |
| C16 | C13 | sing | 1.55Å | 1.54Å | |
| C16 | O04 | sing | 1.43Å | 1.48Å | |
| C19 | O28 | sing | 1.44Å | 1.62Å | |
| C36 | C37 | doub | 1.38Å | 1.56Å | Aromatic |
| C36 | C41 | sing | 1.38Å | 1.54Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.50Å | Aromatic |
| C46 | C48 | sing | 1.50Å | 1.56Å | |
| C46 | N45 | sing | 1.33Å | 1.54Å | |
| C48 | C42 | sing | 1.53Å | 1.47Å | |
| C13 | O03 | sing | 1.43Å | 1.35Å | |
| C13 | C10 | sing | 1.55Å | 1.55Å | |
| C42 | C41 | sing | 1.51Å | 1.66Å | |
| C42 | C43 | sing | 1.53Å | 1.49Å | |
| C41 | C40 | doub | 1.38Å | 1.53Å | Aromatic |
| C54 | N53 | doub | 1.32Å | 1.44Å | Aromatic |
| C54 | C49 | sing | 1.39Å | 1.57Å | Aromatic |
| N53 | C52 | sing | 1.33Å | 1.42Å | Aromatic |
| C52 | C55 | sing | 1.48Å | 1.53Å | |
| C52 | C51 | doub | 1.39Å | 1.57Å | Aromatic |
| C49 | N45 | sing | 1.40Å | 1.49Å | |
| C49 | C50 | doub | 1.39Å | 1.44Å | Aromatic |
| C56 | C55 | doub | 1.40Å | 1.45Å | Aromatic |
| C56 | C57 | sing | 1.38Å | 1.53Å | Aromatic |
| N45 | C44 | sing | 1.46Å | 1.63Å | |
| C55 | C60 | sing | 1.40Å | 1.51Å | Aromatic |
| C57 | N58 | doub | 1.32Å | 1.52Å | Aromatic |
| O28 | C10 | sing | 1.44Å | 1.30Å | |
| C60 | C59 | doub | 1.38Å | 1.51Å | Aromatic |
| C38 | F61 | sing | 1.35Å | 1.33Å | |
| C38 | C39 | doub | 1.38Å | 1.55Å | Aromatic |
| N58 | C59 | sing | 1.32Å | 1.47Å | Aromatic |
| N58 | C10 | sing | 1.47Å | 1.50Å | |
| C50 | C51 | sing | 1.38Å | 1.45Å | Aromatic |
| C43 | C44 | sing | 1.53Å | 1.56Å | |
| C40 | C39 | sing | 1.38Å | 1.53Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C36 | H361 | sing | 1.08Å | 1.08Å | |
| C37 | H371 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.08Å | 1.08Å | |
| C51 | H511 | sing | 1.08Å | 1.08Å | |
| C54 | H541 | sing | 1.08Å | 1.08Å | |
| C56 | H561 | sing | 1.08Å | 1.08Å | |
| C57 | H571 | sing | 1.08Å | 1.08Å | |
| C59 | H591 | sing | 1.08Å | 1.08Å | |
| C60 | H601 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å | |
| O07 | H1 | sing | 0.97Å | 0.95Å | |
| O12 | H2 | sing | 0.97Å | 0.95Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C29 | C27 | 112.7° | 110.9° |
| O20 | C29 | C30 | 108.5° | 111.0° |
| O20 | C29 | H291 | 113.9° | 110.8° |
| C29 | O20 | H201 | 109.5° | 114.1° |
| N11 | C32 | N08 | 118.4° | 122.4° |
| C32 | N11 | C33 | 120.8° | 121.2° |
| N11 | C32 | H321 | 120.8° | 118.8° |
| C32 | N08 | C31 | 120.6° | 120.6° |
| N08 | C32 | H321 | 120.8° | 118.8° |
| N11 | C33 | N14 | 120.1° | 120.8° |
| N11 | C33 | C34 | 120.3° | 118.4° |
| N08 | C31 | C34 | 120.8° | 119.1° |
| N08 | C31 | N06 | 131.6° | 134.9° |
| C27 | C29 | C30 | 99.3° | 102.1° |
| C29 | C27 | O18 | 107.2° | 110.6° |
| C29 | C27 | C25 | 105.6° | 104.2° |
| C29 | C27 | H271 | 108.1° | 110.5° |
| C27 | C29 | H291 | 110.1° | 110.9° |
| C29 | C30 | N06 | 115.8° | 110.6° |
| C29 | C30 | O22 | 106.1° | 103.5° |
| C30 | C29 | H291 | 111.4° | 110.9° |
| C29 | C30 | H301 | 107.3° | 110.6° |
| N14 | C33 | C34 | 119.6° | 120.8° |
| C33 | N14 | H141 | 109.5° | 120.0° |
| C33 | N14 | H142 | 109.5° | 120.0° |
| C33 | C34 | C31 | 119.1° | 118.2° |
| C33 | C34 | N17 | 132.5° | 134.7° |
| O18 | C27 | C25 | 113.1° | 110.5° |
| O18 | C27 | H271 | 109.7° | 110.5° |
| C27 | O18 | H181 | 109.5° | 114.0° |
| C34 | C31 | N06 | 107.6° | 106.0° |
| C31 | C34 | N17 | 108.4° | 107.2° |
| C31 | N06 | C30 | 123.2° | 126.3° |
| C31 | N06 | C35 | 108.7° | 107.4° |
| C27 | C25 | C23 | 103.5° | 109.9° |
| C27 | C25 | O22 | 102.9° | 107.3° |
| C27 | C25 | H251 | 114.2° | 110.0° |
| C25 | C27 | H271 | 112.9° | 110.5° |
| C34 | N17 | C35 | 107.9° | 109.4° |
| N06 | C30 | O22 | 110.5° | 110.7° |
| C30 | N06 | C35 | 128.0° | 126.2° |
| N06 | C30 | H301 | 107.4° | 110.5° |
| C30 | O22 | C25 | 108.3° | 107.0° |
| O22 | C30 | H301 | 109.6° | 110.7° |
| O24 | P02 | O15 | 113.1° | 109.5° |
| O24 | P02 | O09 | 108.2° | 109.4° |
| O24 | P02 | O12 | 111.9° | 109.5° |
| N06 | C35 | N17 | 107.3° | 110.0° |
| N06 | C35 | H351 | 126.3° | 125.0° |
| N17 | C35 | H351 | 126.3° | 125.0° |
| O26 | P01 | O09 | 108.2° | 109.5° |
| O26 | P01 | O07 | 110.6° | 109.4° |
| O26 | P01 | O05 | 113.1° | 109.5° |
| C23 | C25 | O22 | 118.1° | 109.9° |
| C25 | C23 | O15 | 98.8° | 109.5° |
| C25 | C23 | H232 | 112.0° | 109.4° |
| C25 | C23 | H231 | 112.1° | 109.5° |
| C23 | C25 | H251 | 109.5° | 109.9° |
| O22 | C25 | H251 | 108.6° | 109.9° |
| C23 | O15 | P02 | 119.3° | 123.0° |
| O15 | C23 | H232 | 112.1° | 109.5° |
| O15 | C23 | H231 | 112.1° | 109.5° |
| O15 | P02 | O09 | 102.2° | 109.5° |
| O15 | P02 | O12 | 113.7° | 109.5° |
| O09 | P02 | O12 | 106.9° | 109.5° |
| P02 | O09 | P01 | 121.9° | 134.1° |
| P02 | O12 | H2 | 109.5° | 114.0° |
| O09 | P01 | O07 | 113.3° | 109.5° |
| O09 | P01 | O05 | 99.3° | 109.5° |
| O07 | P01 | O05 | 111.8° | 109.5° |
| P01 | O07 | H1 | 109.5° | 114.0° |
| P01 | O05 | C21 | 117.4° | 123.0° |
| O05 | C21 | C19 | 110.6° | 109.4° |
| O05 | C21 | H211 | 109.2° | 109.5° |
| O05 | C21 | H212 | 109.2° | 109.5° |
| C21 | C19 | C16 | 116.8° | 109.8° |
| C21 | C19 | O28 | 99.1° | 109.9° |
| C21 | C19 | H191 | 109.5° | 110.0° |
| C19 | C21 | H211 | 109.2° | 109.5° |
| C19 | C21 | H212 | 109.2° | 109.5° |
| O47 | C46 | C48 | 124.4° | 118.3° |
| O47 | C46 | N45 | 123.2° | 118.2° |
| C19 | C16 | C13 | 109.5° | 104.2° |
| C19 | C16 | O04 | 108.4° | 110.5° |
| C16 | C19 | O28 | 109.2° | 107.3° |
| C19 | C16 | H161 | 113.3° | 110.5° |
| C16 | C19 | H191 | 113.1° | 109.8° |
| C13 | C16 | O04 | 106.0° | 110.5° |
| C16 | C13 | O03 | 121.7° | 110.9° |
| C16 | C13 | C10 | 98.6° | 102.1° |
| C16 | C13 | H131 | 110.4° | 110.9° |
| C13 | C16 | H161 | 109.3° | 110.5° |
| O04 | C16 | H161 | 110.1° | 110.6° |
| C16 | O04 | H041 | 109.5° | 113.9° |
| C19 | O28 | C10 | 102.0° | 107.0° |
| O28 | C19 | H191 | 108.0° | 109.9° |
| C37 | C36 | C41 | 120.0° | 120.0° |
| C36 | C37 | C38 | 119.3° | 120.0° |
| C37 | C36 | H361 | 120.0° | 120.0° |
| C36 | C37 | H371 | 120.4° | 120.0° |
| C36 | C41 | C42 | 124.1° | 120.0° |
| C36 | C41 | C40 | 120.1° | 120.0° |
| C41 | C36 | H361 | 120.0° | 120.0° |
| C37 | C38 | F61 | 120.4° | 120.0° |
| C37 | C38 | C39 | 121.1° | 119.9° |
| C38 | C37 | H371 | 120.3° | 120.0° |
| C48 | C46 | N45 | 112.3° | 123.5° |
| C46 | C48 | C42 | 108.9° | 109.9° |
| C46 | C48 | H481 | 109.6° | 109.4° |
| C46 | C48 | H482 | 109.6° | 109.4° |
| C46 | N45 | C49 | 111.6° | 117.9° |
| C46 | N45 | C44 | 132.3° | 124.1° |
| C48 | C42 | C41 | 105.4° | 109.7° |
| C48 | C42 | C43 | 118.3° | 108.5° |
| C48 | C42 | H421 | 110.1° | 109.7° |
| C42 | C48 | H481 | 109.6° | 109.3° |
| C42 | C48 | H482 | 109.6° | 109.4° |
| O03 | C13 | C10 | 100.4° | 110.9° |
| O03 | C13 | H131 | 113.4° | 110.8° |
| C13 | O03 | H031 | 109.5° | 114.0° |
| C13 | C10 | O28 | 115.3° | 103.5° |
| C13 | C10 | N58 | 108.4° | 110.6° |
| C13 | C10 | H101 | 107.0° | 110.7° |
| C10 | C13 | H131 | 110.2° | 110.9° |
| C41 | C42 | C43 | 104.6° | 109.7° |
| C42 | C41 | C40 | 115.7° | 120.0° |
| C41 | C42 | H421 | 107.8° | 109.6° |
| C42 | C43 | C44 | 118.9° | 108.7° |
| C43 | C42 | H421 | 109.9° | 109.7° |
| C42 | C43 | H431 | 107.1° | 109.6° |
| C42 | C43 | H432 | 107.1° | 109.6° |
| C41 | C40 | C39 | 119.7° | 120.1° |
| C41 | C40 | H401 | 120.2° | 120.0° |
| N53 | C54 | C49 | 116.9° | 120.8° |
| C54 | N53 | C52 | 117.3° | 121.7° |
| N53 | C54 | H541 | 121.5° | 119.6° |
| C54 | C49 | N45 | 114.4° | 120.4° |
| C54 | C49 | C50 | 125.8° | 119.2° |
| C49 | C54 | H541 | 121.6° | 119.6° |
| N53 | C52 | C55 | 115.8° | 119.6° |
| N53 | C52 | C51 | 126.3° | 120.7° |
| C55 | C52 | C51 | 117.8° | 119.6° |
| C52 | C55 | C56 | 117.3° | 120.9° |
| C52 | C55 | C60 | 116.4° | 120.9° |
| C52 | C51 | C50 | 117.0° | 119.1° |
| C52 | C51 | H511 | 121.5° | 120.5° |
| N45 | C49 | C50 | 119.7° | 120.4° |
| C49 | N45 | C44 | 115.8° | 117.9° |
| C49 | C50 | C51 | 116.7° | 118.5° |
| C49 | C50 | H501 | 121.6° | 120.7° |
| C55 | C56 | C57 | 116.2° | 119.0° |
| C56 | C55 | C60 | 126.2° | 118.2° |
| C55 | C56 | H561 | 121.9° | 120.5° |
| C56 | C57 | N58 | 118.4° | 120.9° |
| C57 | C56 | H561 | 121.9° | 120.5° |
| C56 | C57 | H571 | 120.8° | 119.6° |
| N45 | C44 | C43 | 102.0° | 110.5° |
| N45 | C44 | H441 | 111.3° | 109.3° |
| N45 | C44 | H442 | 111.3° | 109.2° |
| C55 | C60 | C59 | 117.2° | 119.0° |
| C55 | C60 | H601 | 121.4° | 120.5° |
| C57 | N58 | C59 | 123.9° | 122.0° |
| C57 | N58 | C10 | 119.0° | 119.0° |
| N58 | C57 | H571 | 120.8° | 119.6° |
| O28 | C10 | N58 | 107.9° | 110.7° |
| O28 | C10 | H101 | 110.4° | 110.6° |
| C60 | C59 | N58 | 118.0° | 120.9° |
| C60 | C59 | H591 | 121.0° | 119.6° |
| C59 | C60 | H601 | 121.4° | 120.5° |
| F61 | C38 | C39 | 118.5° | 120.1° |
| C38 | C39 | C40 | 119.9° | 120.0° |
| C38 | C39 | H391 | 120.1° | 120.0° |
| C59 | N58 | C10 | 117.1° | 119.0° |
| N58 | C59 | H591 | 121.0° | 119.6° |
| N58 | C10 | H101 | 107.6° | 110.5° |
| C51 | C50 | H501 | 121.7° | 120.8° |
| C50 | C51 | H511 | 121.5° | 120.4° |
| C44 | C43 | H431 | 107.1° | 109.6° |
| C44 | C43 | H432 | 107.0° | 109.6° |
| C43 | C44 | H441 | 111.3° | 109.3° |
| C43 | C44 | H442 | 111.3° | 109.3° |
| C40 | C39 | H391 | 120.1° | 120.0° |
| C39 | C40 | H401 | 120.2° | 119.9° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.7° |
| H441 | C44 | H442 | 109.5° | 109.3° |
| H481 | C48 | H482 | 109.5° | 109.4° |
| H141 | N14 | H142 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C29 | C27 | C30 | 114.6° | 118.3° |
| O20 | C29 | C27 | H291 | 128.4° | 123.6° |
| O20 | C29 | C30 | H291 | 126.1° | 123.6° |
| O20 | C29 | C27 | O18 | 37.4° | 20.4° |
| O20 | C29 | C27 | C25 | 158.2° | 139.1° |
| O20 | C29 | C30 | N06 | 87.7° | 86.2° |
| O20 | C29 | C30 | O22 | 149.3° | 155.2° |
| O20 | C29 | C27 | H271 | 80.8° | 102.2° |
| O20 | C29 | C30 | H301 | 32.3° | 36.6° |
| N11 | C32 | N08 | H321 | 180.0° | 179.7° |
| N11 | C32 | N08 | C31 | 0.1° | 0.0° |
| C32 | N11 | C33 | N14 | 179.3° | 180.0° |
| C32 | N11 | C33 | C34 | 0.4° | 0.5° |
| N08 | C32 | N11 | C33 | 0.4° | 0.3° |
| C32 | N08 | C31 | C34 | 0.3° | 0.0° |
| C32 | N08 | C31 | N06 | 179.4° | 179.7° |
| N11 | C33 | N14 | C34 | 179.7° | 179.6° |
| N11 | C33 | C34 | C31 | 0.1° | 0.4° |
| N11 | C33 | C34 | N17 | 180.0° | 179.5° |
| C33 | N11 | C32 | H321 | 179.6° | 180.0° |
| N11 | C33 | N14 | H141 | 0.0° | 179.6° |
| N11 | C33 | N14 | H142 | 120.0° | 0.5° |
| N08 | C31 | C34 | C33 | 0.3° | 0.2° |
| N08 | C31 | C34 | N06 | 179.4° | 179.7° |
| N08 | C31 | C34 | N17 | 179.7° | 179.8° |
| N08 | C31 | N06 | C30 | 1.2° | 0.3° |
| N08 | C31 | N06 | C35 | 179.9° | 179.7° |
| C31 | N08 | C32 | H321 | 179.9° | 179.7° |
| C27 | C29 | C30 | H291 | 116.0° | 118.2° |
| C29 | C27 | O18 | C25 | 115.9° | 114.8° |
| C29 | C27 | O18 | H271 | 117.1° | 122.7° |
| C29 | C27 | C25 | H271 | 117.9° | 118.7° |
| C27 | C29 | C30 | N06 | 154.4° | 155.6° |
| C27 | C29 | C30 | O22 | 31.4° | 37.0° |
| C29 | C27 | C25 | C23 | 88.6° | 121.4° |
| C29 | C27 | C25 | O22 | 34.9° | 2.0° |
| C29 | C27 | C25 | H251 | 152.5° | 117.4° |
| C27 | C29 | C30 | H301 | 85.6° | 81.7° |
| C29 | C27 | O18 | H181 | 180.0° | 65.2° |
| C27 | C29 | O20 | H201 | 180.0° | 61.4° |
| C30 | C29 | C27 | O18 | 77.3° | 97.8° |
| C29 | C30 | N06 | C31 | 96.1° | 84.9° |
| C30 | C29 | C27 | C25 | 43.6° | 20.8° |
| C29 | C30 | N06 | O22 | 120.6° | 114.2° |
| C29 | C30 | N06 | H301 | 119.9° | 122.8° |
| C29 | C30 | O22 | H301 | 115.6° | 118.5° |
| C29 | C30 | N06 | C35 | 85.2° | 95.1° |
| C29 | C30 | O22 | C25 | 13.1° | 40.0° |
| C30 | C29 | C27 | H271 | 164.6° | 139.5° |
| C30 | C29 | O20 | H201 | 71.1° | 174.2° |
| N14 | C33 | C34 | C31 | 179.7° | 180.0° |
| N14 | C33 | C34 | N17 | 0.3° | 0.0° |
| C33 | N14 | H141 | H142 | 120.0° | 180.0° |
| C33 | C34 | C31 | N17 | 180.0° | 180.0° |
| C33 | C34 | C31 | N06 | 179.6° | 179.9° |
| C33 | C34 | N17 | C35 | 180.0° | 180.0° |
| C34 | C33 | N14 | H141 | 179.7° | 0.0° |
| C34 | C33 | N14 | H142 | 60.3° | 180.0° |
| O18 | C27 | C25 | H271 | 125.3° | 122.5° |
| O18 | C27 | C25 | C23 | 154.6° | 119.8° |
| O18 | C27 | C25 | O22 | 81.9° | 120.8° |
| O18 | C27 | C25 | H251 | 35.6° | 1.3° |
| O18 | C27 | C29 | H291 | 165.8° | 144.0° |
| C34 | C31 | N06 | C30 | 179.6° | 180.0° |
| C34 | C31 | N06 | C35 | 0.6° | 0.0° |
| C31 | C34 | N17 | C35 | 0.0° | 0.0° |
| N06 | C31 | C34 | N17 | 0.3° | 0.0° |
| C31 | N06 | C30 | C35 | 178.7° | 180.0° |
| C31 | N06 | C30 | O22 | 143.3° | 160.9° |
| C31 | N06 | C35 | N17 | 0.6° | 0.0° |
| C31 | N06 | C30 | H301 | 23.8° | 37.9° |
| C31 | N06 | C35 | H351 | 179.4° | 180.0° |
| C27 | C25 | O22 | C30 | 15.6° | 26.5° |
| C27 | C25 | C23 | O22 | 112.9° | 117.8° |
| C27 | C25 | C23 | H251 | 122.1° | 121.2° |
| C27 | C25 | O22 | H251 | 121.4° | 119.5° |
| C27 | C25 | C23 | O15 | 102.4° | 175.7° |
| C27 | C25 | C23 | H232 | 139.3° | 55.7° |
| C27 | C25 | C23 | H231 | 15.8° | 64.3° |
| C25 | C27 | C29 | H291 | 73.4° | 97.3° |
| C25 | C27 | O18 | H181 | 64.1° | 180.0° |
| C34 | N17 | C35 | N06 | 0.4° | 0.0° |
| C34 | N17 | C35 | H351 | 179.6° | 180.0° |
| N06 | C30 | O22 | H301 | 118.2° | 122.9° |
| C30 | N06 | C35 | N17 | 179.5° | 180.0° |
| N06 | C30 | O22 | C25 | 139.3° | 158.6° |
| N06 | C30 | C29 | H291 | 38.5° | 37.4° |
| C30 | N06 | C35 | H351 | 0.5° | 0.0° |
| O22 | C30 | N06 | C35 | 35.4° | 19.1° |
| C30 | O22 | C25 | C23 | 97.6° | 145.9° |
| C30 | O22 | C25 | H251 | 137.0° | 93.1° |
| O22 | C30 | C29 | H291 | 84.5° | 81.2° |
| O24 | P02 | O15 | C23 | 101.7° | 55.0° |
| O24 | P02 | O15 | O09 | 116.1° | 119.9° |
| O24 | P02 | O15 | O12 | 129.1° | 120.0° |
| O24 | P02 | O09 | O12 | 120.8° | 120.0° |
| O24 | P02 | O09 | P01 | 49.4° | 45.0° |
| O24 | P02 | O12 | H2 | 0.0° | 180.0° |
| N06 | C35 | N17 | H351 | 180.0° | 180.0° |
| C35 | N06 | C30 | H301 | 154.9° | 142.1° |
| O26 | P01 | O09 | P02 | 88.3° | 40.0° |
| O26 | P01 | O09 | O07 | 123.0° | 119.9° |
| O26 | P01 | O09 | O05 | 118.2° | 120.0° |
| O26 | P01 | O07 | O05 | 127.1° | 120.0° |
| O26 | P01 | O05 | C21 | 37.6° | 55.0° |
| O26 | P01 | O07 | H1 | 0.0° | 180.0° |
| C23 | C25 | O22 | H251 | 125.4° | 121.1° |
| C25 | C23 | O15 | H232 | 118.2° | 120.0° |
| C25 | C23 | O15 | H231 | 118.2° | 120.0° |
| C25 | C23 | O15 | P02 | 170.5° | 180.0° |
| C25 | C23 | H232 | H231 | 125.0° | 120.0° |
| C23 | C25 | C27 | H271 | 29.3° | 2.8° |
| O22 | C25 | C23 | O15 | 10.4° | 66.5° |
| O22 | C25 | C23 | H232 | 107.8° | 173.5° |
| O22 | C25 | C23 | H231 | 128.7° | 53.5° |
| O22 | C25 | C27 | H271 | 152.8° | 116.7° |
| C25 | O22 | C30 | H301 | 102.5° | 78.5° |
| C23 | O15 | P02 | O09 | 14.4° | 175.0° |
| C23 | O15 | P02 | O12 | 129.2° | 65.0° |
| O15 | C23 | H232 | H231 | 125.0° | 120.0° |
| O15 | C23 | C25 | H251 | 135.4° | 54.6° |
| O15 | P02 | O09 | O12 | 119.6° | 120.1° |
| O15 | P02 | O09 | P01 | 168.9° | 165.0° |
| P02 | O15 | C23 | H232 | 52.3° | 60.0° |
| P02 | O15 | C23 | H231 | 71.3° | 60.0° |
| O15 | P02 | O12 | H2 | 129.7° | 60.0° |
| P02 | O09 | P01 | O07 | 34.7° | 79.9° |
| P02 | O09 | P01 | O05 | 153.4° | 160.0° |
| O09 | P02 | O12 | H2 | 118.4° | 60.0° |
| O12 | P02 | O09 | P01 | 71.4° | 75.0° |
| O09 | P01 | O07 | O05 | 111.3° | 120.0° |
| O09 | P01 | O05 | C21 | 76.9° | 175.0° |
| O09 | P01 | O07 | H1 | 121.7° | 60.1° |
| O07 | P01 | O05 | C21 | 163.3° | 65.0° |
| P01 | O05 | C21 | C19 | 164.2° | 180.0° |
| P01 | O05 | C21 | H211 | 75.7° | 60.0° |
| P01 | O05 | C21 | H212 | 44.0° | 60.0° |
| O05 | P01 | O07 | H1 | 127.1° | 60.0° |
| O05 | C21 | C19 | H211 | 120.1° | 120.0° |
| O05 | C21 | C19 | H212 | 120.2° | 120.0° |
| O05 | C21 | C19 | C16 | 164.2° | 175.0° |
| O05 | C21 | C19 | O28 | 47.3° | 67.2° |
| O05 | C21 | C19 | H191 | 65.6° | 54.0° |
| O05 | C21 | H211 | H212 | 119.5° | 120.0° |
| C21 | C19 | C16 | O28 | 111.3° | 119.4° |
| C21 | C19 | C16 | H191 | 128.5° | 121.1° |
| C21 | C19 | C16 | C13 | 87.2° | 121.5° |
| C21 | C19 | C16 | O04 | 157.6° | 119.9° |
| C21 | C19 | O28 | H191 | 114.1° | 121.2° |
| C21 | C19 | O28 | C10 | 105.9° | 145.9° |
| C21 | C19 | C16 | H161 | 35.1° | 2.8° |
| C19 | C21 | H211 | H212 | 119.5° | 120.0° |
| O47 | C46 | C48 | N45 | 177.3° | 180.0° |
| O47 | C46 | C48 | C42 | 157.4° | 162.4° |
| O47 | C46 | N45 | C49 | 0.7° | 2.2° |
| O47 | C46 | N45 | C44 | 171.9° | 177.7° |
| O47 | C46 | C48 | H481 | 37.5° | 77.5° |
| O47 | C46 | C48 | H482 | 82.7° | 42.3° |
| C19 | C16 | C13 | O04 | 116.7° | 118.7° |
| C19 | C16 | C13 | H161 | 124.7° | 118.6° |
| C19 | C16 | O04 | H161 | 124.5° | 122.6° |
| C16 | C19 | O28 | H191 | 123.3° | 119.4° |
| C19 | C16 | C13 | O03 | 129.4° | 139.1° |
| C19 | C16 | C13 | C10 | 21.4° | 20.9° |
| C16 | C19 | O28 | C10 | 16.7° | 26.5° |
| C19 | C16 | C13 | H131 | 94.0° | 97.3° |
| C16 | C19 | C21 | H211 | 44.1° | 55.0° |
| C16 | C19 | C21 | H212 | 75.6° | 65.0° |
| C19 | C16 | O04 | H041 | 180.0° | 180.0° |
| C13 | C16 | O04 | H161 | 118.1° | 122.6° |
| C13 | C16 | C19 | O28 | 24.1° | 2.0° |
| C16 | C13 | O03 | C10 | 107.0° | 112.7° |
| C16 | C13 | O03 | H131 | 135.4° | 123.7° |
| C16 | C13 | C10 | H131 | 115.5° | 118.2° |
| C16 | C13 | C10 | O28 | 10.5° | 37.1° |
| C16 | C13 | C10 | N58 | 131.5° | 155.7° |
| C16 | C13 | C10 | H101 | 112.7° | 81.5° |
| C13 | C16 | C19 | H191 | 144.3° | 117.4° |
| C16 | C13 | O03 | H031 | 180.0° | 67.4° |
| C13 | C16 | O04 | H041 | 62.5° | 65.3° |
| O04 | C16 | C19 | O28 | 91.1° | 120.7° |
| O04 | C16 | C13 | O03 | 12.7° | 20.4° |
| O04 | C16 | C13 | C10 | 95.3° | 97.8° |
| O04 | C16 | C13 | H131 | 149.3° | 144.0° |
| O04 | C16 | C19 | H191 | 29.2° | 1.2° |
| C19 | O28 | C10 | C13 | 1.8° | 40.1° |
| C19 | O28 | C10 | N58 | 119.5° | 158.7° |
| C19 | O28 | C10 | H101 | 123.2° | 78.5° |
| O28 | C19 | C16 | H161 | 146.4° | 116.6° |
| O28 | C19 | C21 | H211 | 72.9° | 172.8° |
| O28 | C19 | C21 | H212 | 167.5° | 52.8° |
| C37 | C36 | C41 | H361 | 180.0° | 179.8° |
| C36 | C37 | C38 | H371 | 180.0° | 179.9° |
| C37 | C36 | C41 | C42 | 178.1° | 180.0° |
| C37 | C36 | C41 | C40 | 0.8° | 0.0° |
| C36 | C37 | C38 | F61 | 179.1° | 180.0° |
| C36 | C37 | C38 | C39 | 0.2° | 0.0° |
| C41 | C36 | C37 | C38 | 0.1° | 0.0° |
| C36 | C41 | C42 | C48 | 122.7° | 121.0° |
| C36 | C41 | C42 | C40 | 177.4° | 180.0° |
| C36 | C41 | C42 | C43 | 111.8° | 120.0° |
| C36 | C41 | C40 | C39 | 1.1° | 0.0° |
| C41 | C36 | C37 | H371 | 179.9° | 179.9° |
| C36 | C41 | C40 | H401 | 178.9° | 180.0° |
| C36 | C41 | C42 | H421 | 5.2° | 0.5° |
| C37 | C38 | F61 | C39 | 178.9° | 180.0° |
| C37 | C38 | C39 | C40 | 0.2° | 0.0° |
| C38 | C37 | C36 | H361 | 179.9° | 179.8° |
| C37 | C38 | C39 | H391 | 179.8° | 180.0° |
| C46 | C48 | C42 | H481 | 119.9° | 120.1° |
| C46 | C48 | C42 | H482 | 119.9° | 120.2° |
| C46 | C48 | C42 | C41 | 175.5° | 168.6° |
| C46 | C48 | C42 | C43 | 59.0° | 48.9° |
| C48 | C46 | N45 | C49 | 178.0° | 177.8° |
| C48 | C46 | N45 | C44 | 5.4° | 2.3° |
| C46 | C48 | C42 | H421 | 68.6° | 70.9° |
| C46 | C48 | H481 | H482 | 120.2° | 119.9° |
| N45 | C46 | C48 | C42 | 25.3° | 17.6° |
| C46 | N45 | C49 | C54 | 135.9° | 89.4° |
| C46 | N45 | C49 | C44 | 174.0° | 179.9° |
| C46 | N45 | C49 | C50 | 47.9° | 90.9° |
| C46 | N45 | C44 | C43 | 7.3° | 19.1° |
| C46 | N45 | C44 | H441 | 111.4° | 101.2° |
| C46 | N45 | C44 | H442 | 126.1° | 139.3° |
| N45 | C46 | C48 | H481 | 145.2° | 102.5° |
| N45 | C46 | C48 | H482 | 94.6° | 137.7° |
| C48 | C42 | C41 | C43 | 125.5° | 119.0° |
| C48 | C42 | C41 | H421 | 117.5° | 120.5° |
| C48 | C42 | C43 | H421 | 127.6° | 119.8° |
| C48 | C42 | C41 | C40 | 59.8° | 59.0° |
| C48 | C42 | C43 | C44 | 61.2° | 67.5° |
| C48 | C42 | C43 | H431 | 177.4° | 172.7° |
| C48 | C42 | C43 | H432 | 60.1° | 52.3° |
| C42 | C48 | H481 | H482 | 120.3° | 119.8° |
| O03 | C13 | C10 | H131 | 119.8° | 123.6° |
| O03 | C13 | C10 | O28 | 135.1° | 155.2° |
| O03 | C13 | C10 | N58 | 103.9° | 86.1° |
| O03 | C13 | C10 | H101 | 11.9° | 36.7° |
| O03 | C13 | C16 | H161 | 105.9° | 102.3° |
| C13 | C10 | N58 | C57 | 134.2° | 102.2° |
| C13 | C10 | O28 | N58 | 121.3° | 118.6° |
| C13 | C10 | O28 | H101 | 121.4° | 118.6° |
| C13 | C10 | N58 | C59 | 45.5° | 77.6° |
| C13 | C10 | N58 | H101 | 115.4° | 122.9° |
| C10 | C13 | C16 | H161 | 146.1° | 139.5° |
| C10 | C13 | O03 | H031 | 72.9° | 180.0° |
| C41 | C42 | C43 | H421 | 115.5° | 120.5° |
| C41 | C42 | C43 | C44 | 178.1° | 172.8° |
| C42 | C41 | C40 | C39 | 178.7° | 180.0° |
| C42 | C41 | C36 | H361 | 1.9° | 0.2° |
| C42 | C41 | C40 | H401 | 1.3° | 0.0° |
| C41 | C42 | C43 | H431 | 60.5° | 53.0° |
| C41 | C42 | C43 | H432 | 56.8° | 67.5° |
| C41 | C42 | C48 | H481 | 64.6° | 48.6° |
| C41 | C42 | C48 | H482 | 55.6° | 71.2° |
| C43 | C42 | C41 | C40 | 65.7° | 60.0° |
| C42 | C43 | C44 | N45 | 22.8° | 50.8° |
| C42 | C43 | C44 | H431 | 121.4° | 119.8° |
| C42 | C43 | C44 | H432 | 121.3° | 119.8° |
| C42 | C43 | H431 | H432 | 115.7° | 120.4° |
| C42 | C43 | C44 | H441 | 141.6° | 69.6° |
| C42 | C43 | C44 | H442 | 96.0° | 170.9° |
| C43 | C42 | C48 | H481 | 178.9° | 71.2° |
| C43 | C42 | C48 | H482 | 60.9° | 169.0° |
| C41 | C40 | C39 | C38 | 0.8° | 0.1° |
| C41 | C40 | C39 | H401 | 180.0° | 179.9° |
| C40 | C41 | C36 | H361 | 179.3° | 179.7° |
| C41 | C40 | C39 | H391 | 179.2° | 180.0° |
| C40 | C41 | C42 | H421 | 177.4° | 179.5° |
| N53 | C54 | C49 | H541 | 180.0° | 179.4° |
| C54 | N53 | C52 | C55 | 178.9° | 179.7° |
| C54 | N53 | C52 | C51 | 3.0° | 0.3° |
| N53 | C54 | C49 | N45 | 177.1° | 179.7° |
| N53 | C54 | C49 | C50 | 1.1° | 0.6° |
| C49 | C54 | N53 | C52 | 1.3° | 0.6° |
| C54 | C49 | N45 | C50 | 176.2° | 179.6° |
| C54 | C49 | N45 | C44 | 50.1° | 90.6° |
| C54 | C49 | C50 | C51 | 2.0° | 0.4° |
| C54 | C49 | C50 | H501 | 178.0° | 179.7° |
| N53 | C52 | C55 | C51 | 176.3° | 180.0° |
| N53 | C52 | C55 | C56 | 6.2° | 179.7° |
| N53 | C52 | C55 | C60 | 176.3° | 0.1° |
| N53 | C52 | C51 | C50 | 2.2° | 0.0° |
| N53 | C52 | C51 | H511 | 177.8° | 180.0° |
| C52 | N53 | C54 | H541 | 178.7° | 180.0° |
| C52 | C55 | C56 | C60 | 177.2° | 179.8° |
| C52 | C55 | C56 | C57 | 177.9° | 180.0° |
| C52 | C55 | C60 | C59 | 178.0° | 180.0° |
| C55 | C52 | C51 | C50 | 178.0° | 180.0° |
| C55 | C52 | C51 | H511 | 2.0° | 0.0° |
| C52 | C55 | C56 | H561 | 2.1° | 0.1° |
| C52 | C55 | C60 | H601 | 1.9° | 0.0° |
| C52 | C51 | C50 | C49 | 0.4° | 0.1° |
| C51 | C52 | C55 | C56 | 170.1° | 0.2° |
| C51 | C52 | C55 | C60 | 7.4° | 180.0° |
| C52 | C51 | C50 | H511 | 180.0° | 180.0° |
| C52 | C51 | C50 | H501 | 179.6° | 180.0° |
| N45 | C49 | C50 | C51 | 177.7° | 180.0° |
| C49 | N45 | C44 | C43 | 179.7° | 160.9° |
| C49 | N45 | C44 | H441 | 61.0° | 78.8° |
| C49 | N45 | C44 | H442 | 61.5° | 40.8° |
| N45 | C49 | C50 | H501 | 2.3° | 0.1° |
| N45 | C49 | C54 | H541 | 2.9° | 0.3° |
| C50 | C49 | N45 | C44 | 126.1° | 89.0° |
| C49 | C50 | C51 | H501 | 180.0° | 179.9° |
| C49 | C50 | C51 | H511 | 179.6° | 179.9° |
| C50 | C49 | C54 | H541 | 178.8° | 179.9° |
| C55 | C56 | C57 | H561 | 180.0° | 179.9° |
| C55 | C56 | C57 | N58 | 0.8° | 0.0° |
| C56 | C55 | C60 | C59 | 0.9° | 0.2° |
| C55 | C56 | C57 | H571 | 179.2° | 180.0° |
| C56 | C55 | C60 | H601 | 179.1° | 179.7° |
| C57 | C56 | C55 | C60 | 0.7° | 0.2° |
| C56 | C57 | N58 | H571 | 180.0° | 180.0° |
| C56 | C57 | N58 | C59 | 1.0° | 0.2° |
| C56 | C57 | N58 | C10 | 179.3° | 180.0° |
| N45 | C44 | C43 | H441 | 118.8° | 120.3° |
| N45 | C44 | C43 | H442 | 118.8° | 120.1° |
| N45 | C44 | C43 | H431 | 144.1° | 170.5° |
| N45 | C44 | C43 | H432 | 98.6° | 69.0° |
| N45 | C44 | H441 | H442 | 123.5° | 119.4° |
| C55 | C60 | C59 | H601 | 180.0° | 180.0° |
| C55 | C60 | C59 | N58 | 1.0° | 0.0° |
| C60 | C55 | C56 | H561 | 179.3° | 179.8° |
| C55 | C60 | C59 | H591 | 179.0° | 180.0° |
| C57 | N58 | C10 | O28 | 8.7° | 143.7° |
| C57 | N58 | C59 | C60 | 1.1° | 0.2° |
| C57 | N58 | C59 | C10 | 179.7° | 179.8° |
| C57 | N58 | C10 | H101 | 110.4° | 20.7° |
| N58 | C57 | C56 | H561 | 179.2° | 179.9° |
| C57 | N58 | C59 | H591 | 178.9° | 179.7° |
| O28 | C10 | N58 | C59 | 171.0° | 36.5° |
| O28 | C10 | N58 | H101 | 119.1° | 122.9° |
| O28 | C10 | C13 | H131 | 105.1° | 81.2° |
| C10 | O28 | C19 | H191 | 140.0° | 92.8° |
| C60 | C59 | N58 | H591 | 180.0° | 179.9° |
| C60 | C59 | N58 | C10 | 179.2° | 180.0° |
| F61 | C38 | C39 | C40 | 178.8° | 180.0° |
| F61 | C38 | C37 | H371 | 0.8° | 0.1° |
| F61 | C38 | C39 | H391 | 1.2° | 0.0° |
| C38 | C39 | C40 | H391 | 180.0° | 180.0° |
| C39 | C38 | C37 | H371 | 179.8° | 179.9° |
| C38 | C39 | C40 | H401 | 179.2° | 180.0° |
| C59 | N58 | C10 | H101 | 69.9° | 159.5° |
| C59 | N58 | C57 | H571 | 179.0° | 179.8° |
| N58 | C59 | C60 | H601 | 179.0° | 179.9° |
| N58 | C10 | C13 | H131 | 15.9° | 37.4° |
| C10 | N58 | C57 | H571 | 0.7° | 0.0° |
| C10 | N58 | C59 | H591 | 0.8° | 0.0° |
| C44 | C43 | C42 | H421 | 66.4° | 52.3° |
| C44 | C43 | H431 | H432 | 115.7° | 120.4° |
| C43 | C44 | H441 | H442 | 123.5° | 119.5° |
| H101 | C10 | C13 | H131 | 131.8° | 160.3° |
| H131 | C13 | C16 | H161 | 30.7° | 21.3° |
| H131 | C13 | O03 | H031 | 44.6° | 56.3° |
| H161 | C16 | C19 | H191 | 93.3° | 123.9° |
| H161 | C16 | O04 | H041 | 55.6° | 57.4° |
| H191 | C19 | C21 | H211 | 174.3° | 66.0° |
| H191 | C19 | C21 | H212 | 54.6° | 174.0° |
| H232 | C23 | C25 | H251 | 17.2° | 65.4° |
| H231 | C23 | C25 | H251 | 106.3° | 174.6° |
| H251 | C25 | C27 | H271 | 89.6° | 123.9° |
| H271 | C27 | C29 | H291 | 47.7° | 21.3° |
| H271 | C27 | O18 | H181 | 62.9° | 57.5° |
| H291 | C29 | C30 | H301 | 158.4° | 160.2° |
| H291 | C29 | O20 | H201 | 53.6° | 62.2° |
| H361 | C36 | C37 | H371 | 0.0° | 0.3° |
| H391 | C39 | C40 | H401 | 0.8° | 0.1° |
| H421 | C42 | C43 | H431 | 54.9° | 67.5° |
| H421 | C42 | C43 | H432 | 172.3° | 172.0° |
| H421 | C42 | C48 | H481 | 51.3° | 169.0° |
| H421 | C42 | C48 | H482 | 171.5° | 49.2° |
| H431 | C43 | C44 | H441 | 97.1° | 50.2° |
| H431 | C43 | C44 | H442 | 25.4° | 69.4° |
| H432 | C43 | C44 | H441 | 20.2° | 170.7° |
| H432 | C43 | C44 | H442 | 142.7° | 51.1° |
| H501 | C50 | C51 | H511 | 0.4° | 0.1° |
| H561 | C56 | C57 | H571 | 0.7° | 0.1° |
| H591 | C59 | C60 | H601 | 1.0° | 0.0° |
