A1EMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.36Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C01 | sing | 1.36Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.41Å | 1.45Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C05 | sing | 1.41Å | 1.45Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.50Å | |
| C07 | N12 | sing | 1.40Å | 1.55Å | |
| N12 | S13 | sing | 1.66Å | 1.81Å | |
| N11 | S14 | sing | 1.66Å | 1.81Å | |
| S14 | C15 | sing | 1.76Å | 1.84Å | |
| S13 | C16 | sing | 1.76Å | 1.88Å | |
| S13 | O17 | doub | 1.42Å | 1.47Å | |
| S13 | O18 | doub | 1.42Å | 1.45Å | |
| S14 | O19 | doub | 1.42Å | 1.45Å | |
| S14 | O20 | doub | 1.42Å | 1.46Å | |
| C15 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | O31 | sing | 1.36Å | 1.40Å | |
| O31 | C32 | sing | 1.43Å | 1.39Å | |
| C28 | N33 | sing | 1.40Å | 1.49Å | |
| N33 | C34 | sing | 1.35Å | 1.51Å | |
| C34 | C35 | sing | 1.51Å | 1.57Å | |
| C34 | O36 | doub | 1.21Å | 1.18Å | |
| C35 | C37 | sing | 1.53Å | 1.56Å | |
| C37 | O38 | sing | 1.43Å | 1.43Å | |
| O38 | C39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.58Å | |
| C40 | O41 | sing | 1.43Å | 1.43Å | |
| O41 | C42 | sing | 1.43Å | 1.43Å | |
| C42 | C43 | sing | 1.53Å | 1.55Å | |
| C43 | O44 | sing | 1.43Å | 1.41Å | |
| O44 | C45 | sing | 1.43Å | 1.42Å | |
| C45 | C46 | sing | 1.53Å | 1.56Å | |
| C46 | O47 | sing | 1.43Å | 1.44Å | |
| O47 | C48 | sing | 1.43Å | 1.44Å | |
| C48 | C49 | sing | 1.53Å | 1.56Å | |
| C49 | C50 | sing | 1.51Å | 1.55Å | |
| C50 | N51 | sing | 1.35Å | 1.44Å | |
| N51 | C52 | sing | 1.40Å | 1.45Å | |
| N11 | C53 | sing | 1.47Å | 1.49Å | |
| C53 | C54 | sing | 1.51Å | 1.54Å | |
| C54 | N55 | sing | 1.35Å | 1.47Å | |
| C54 | O56 | doub | 1.21Å | 1.19Å | |
| N12 | C57 | sing | 1.46Å | 1.47Å | |
| C57 | C58 | sing | 1.51Å | 1.53Å | |
| C58 | N59 | sing | 1.35Å | 1.46Å | |
| C58 | O60 | doub | 1.21Å | 1.18Å | |
| C50 | O61 | doub | 1.21Å | 1.20Å | |
| C52 | C62 | doub | 1.39Å | 1.39Å | Aromatic |
| C62 | C63 | sing | 1.38Å | 1.39Å | Aromatic |
| C63 | C64 | doub | 1.38Å | 1.38Å | Aromatic |
| C64 | C65 | sing | 1.38Å | 1.38Å | Aromatic |
| C65 | C66 | doub | 1.38Å | 1.41Å | Aromatic |
| C66 | C52 | sing | 1.39Å | 1.37Å | Aromatic |
| C64 | S67 | sing | 1.76Å | 1.85Å | |
| S67 | N68 | sing | 1.66Å | 1.80Å | |
| S67 | O69 | doub | 1.42Å | 1.46Å | |
| S67 | O70 | doub | 1.42Å | 1.48Å | |
| N68 | C71 | sing | 1.40Å | 1.52Å | |
| C71 | C72 | doub | 1.41Å | 1.45Å | Aromatic |
| C72 | C73 | sing | 1.42Å | 1.36Å | Aromatic |
| C73 | C74 | doub | 1.41Å | 1.45Å | Aromatic |
| C74 | C75 | sing | 1.38Å | 1.41Å | Aromatic |
| C75 | C76 | doub | 1.39Å | 1.45Å | Aromatic |
| C76 | C71 | sing | 1.38Å | 1.40Å | Aromatic |
| C72 | C77 | sing | 1.40Å | 1.42Å | Aromatic |
| C77 | C78 | doub | 1.36Å | 1.37Å | Aromatic |
| C78 | C79 | sing | 1.39Å | 1.39Å | Aromatic |
| C79 | C80 | doub | 1.36Å | 1.39Å | Aromatic |
| C80 | C73 | sing | 1.40Å | 1.41Å | Aromatic |
| C74 | N81 | sing | 1.40Å | 1.53Å | |
| N81 | S82 | sing | 1.66Å | 1.78Å | |
| S82 | C83 | sing | 1.76Å | 1.82Å | |
| S82 | O84 | doub | 1.42Å | 1.46Å | |
| S82 | O85 | doub | 1.42Å | 1.49Å | |
| C83 | C86 | doub | 1.38Å | 1.39Å | Aromatic |
| C86 | C87 | sing | 1.38Å | 1.41Å | Aromatic |
| C87 | C88 | doub | 1.39Å | 1.40Å | Aromatic |
| C88 | C89 | sing | 1.39Å | 1.40Å | Aromatic |
| C89 | C90 | doub | 1.38Å | 1.39Å | Aromatic |
| C90 | C83 | sing | 1.38Å | 1.40Å | Aromatic |
| C88 | O91 | sing | 1.36Å | 1.44Å | |
| O91 | C92 | sing | 1.43Å | 1.43Å | |
| N81 | C93 | sing | 1.46Å | 1.47Å | |
| C93 | C94 | sing | 1.51Å | 1.51Å | |
| C94 | N95 | sing | 1.35Å | 1.46Å | |
| C94 | O96 | doub | 1.21Å | 1.19Å | |
| N68 | C97 | sing | 1.46Å | 1.49Å | |
| C97 | C98 | sing | 1.51Å | 1.55Å | |
| C98 | N99 | sing | 1.35Å | 1.48Å | |
| C98 | OA0 | doub | 1.21Å | 1.19Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C57 | H572 | sing | 1.09Å | 1.10Å | |
| C57 | H571 | sing | 1.09Å | 1.10Å | |
| C62 | H621 | sing | 1.08Å | 1.08Å | |
| C63 | H631 | sing | 1.08Å | 1.08Å | |
| C65 | H651 | sing | 1.08Å | 1.08Å | |
| C66 | H661 | sing | 1.08Å | 1.08Å | |
| C75 | H751 | sing | 1.08Å | 1.08Å | |
| C76 | H761 | sing | 1.08Å | 1.08Å | |
| C77 | H771 | sing | 1.08Å | 1.08Å | |
| C78 | H781 | sing | 1.08Å | 1.08Å | |
| C79 | H791 | sing | 1.08Å | 1.08Å | |
| C80 | H801 | sing | 1.08Å | 1.08Å | |
| C86 | H861 | sing | 1.08Å | 1.08Å | |
| C87 | H871 | sing | 1.08Å | 1.08Å | |
| C89 | H891 | sing | 1.08Å | 1.08Å | |
| C90 | H901 | sing | 1.08Å | 1.08Å | |
| C92 | H922 | sing | 1.09Å | 1.10Å | |
| C92 | H921 | sing | 1.09Å | 1.10Å | |
| C92 | H923 | sing | 1.09Å | 1.10Å | |
| C93 | H932 | sing | 1.09Å | 1.10Å | |
| C93 | H931 | sing | 1.09Å | 1.10Å | |
| C97 | H971 | sing | 1.09Å | 1.10Å | |
| C97 | H972 | sing | 1.09Å | 1.10Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N51 | H511 | sing | 0.97Å | 1.00Å | |
| N55 | H551 | sing | 0.97Å | 1.00Å | |
| N55 | H552 | sing | 0.97Å | 1.00Å | |
| N59 | H592 | sing | 0.97Å | 1.00Å | |
| N59 | H591 | sing | 0.97Å | 1.00Å | |
| N95 | H952 | sing | 0.97Å | 1.00Å | |
| N95 | H951 | sing | 0.97Å | 1.00Å | |
| N99 | H991 | sing | 0.97Å | 1.00Å | |
| N99 | H992 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.9° | 121.0° |
| C02 | C01 | C06 | 121.0° | 120.9° |
| C02 | C01 | H011 | 119.5° | 119.6° |
| C01 | C02 | H021 | 120.0° | 119.5° |
| C02 | C03 | C04 | 119.1° | 119.7° |
| C03 | C02 | H021 | 120.0° | 119.5° |
| C02 | C03 | H031 | 120.4° | 120.2° |
| C03 | C04 | C05 | 120.9° | 119.3° |
| C03 | C04 | C07 | 118.8° | 121.2° |
| C04 | C03 | H031 | 120.4° | 120.1° |
| C04 | C05 | C06 | 119.5° | 119.4° |
| C05 | C04 | C07 | 120.3° | 119.5° |
| C04 | C05 | C10 | 121.3° | 119.4° |
| C05 | C06 | C01 | 119.5° | 119.7° |
| C06 | C05 | C10 | 119.2° | 121.2° |
| C05 | C06 | H061 | 120.2° | 120.1° |
| C06 | C01 | H011 | 119.5° | 119.5° |
| C01 | C06 | H061 | 120.3° | 120.1° |
| C04 | C07 | C08 | 118.4° | 119.7° |
| C04 | C07 | N12 | 119.9° | 120.1° |
| C07 | C08 | C09 | 121.3° | 120.8° |
| C08 | C07 | N12 | 121.6° | 120.1° |
| C07 | C08 | H081 | 119.3° | 119.6° |
| C08 | C09 | C10 | 120.8° | 120.8° |
| C09 | C08 | H081 | 119.4° | 119.6° |
| C08 | C09 | H091 | 119.6° | 119.6° |
| C09 | C10 | C05 | 117.9° | 119.7° |
| C09 | C10 | N11 | 122.0° | 120.1° |
| C10 | C09 | H091 | 119.6° | 119.6° |
| C05 | C10 | N11 | 119.8° | 120.1° |
| C10 | N11 | S14 | 114.7° | 120.0° |
| C10 | N11 | C53 | 123.7° | 120.0° |
| C07 | N12 | S13 | 115.1° | 120.0° |
| C07 | N12 | C57 | 121.7° | 120.0° |
| N12 | S13 | C16 | 107.1° | 107.2° |
| N12 | S13 | O17 | 117.0° | 106.4° |
| N12 | S13 | O18 | 109.2° | 106.4° |
| S13 | N12 | C57 | 123.2° | 120.0° |
| N11 | S14 | C15 | 113.2° | 107.2° |
| N11 | S14 | O19 | 111.0° | 106.4° |
| N11 | S14 | O20 | 116.5° | 106.4° |
| S14 | N11 | C53 | 121.5° | 120.0° |
| C15 | S14 | O19 | 112.5° | 106.4° |
| C15 | S14 | O20 | 100.7° | 106.4° |
| S14 | C15 | C21 | 119.4° | 119.9° |
| S14 | C15 | C25 | 121.1° | 119.9° |
| C16 | S13 | O17 | 111.2° | 106.4° |
| C16 | S13 | O18 | 109.3° | 106.4° |
| S13 | C16 | C26 | 123.4° | 119.9° |
| S13 | C16 | C30 | 118.4° | 119.9° |
| O17 | S13 | O18 | 102.8° | 123.2° |
| O19 | S14 | O20 | 102.2° | 123.1° |
| C15 | C21 | C22 | 119.7° | 120.0° |
| C21 | C15 | C25 | 119.5° | 120.1° |
| C15 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| C22 | C21 | H211 | 120.1° | 120.0° |
| C21 | C22 | H221 | 119.6° | 119.9° |
| C22 | C23 | C24 | 119.2° | 119.9° |
| C22 | C23 | O31 | 121.5° | 120.0° |
| C23 | C22 | H221 | 119.6° | 120.1° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C24 | C23 | O31 | 119.3° | 120.1° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | C15 | 120.6° | 120.0° |
| C25 | C24 | H241 | 119.9° | 120.0° |
| C24 | C25 | H251 | 119.7° | 120.0° |
| C15 | C25 | H251 | 119.7° | 120.0° |
| C16 | C26 | C27 | 120.7° | 120.0° |
| C26 | C16 | C30 | 118.1° | 120.2° |
| C16 | C26 | H261 | 119.6° | 120.0° |
| C26 | C27 | C28 | 121.1° | 120.0° |
| C27 | C26 | H261 | 119.7° | 120.0° |
| C26 | C27 | H271 | 119.4° | 120.0° |
| C27 | C28 | C29 | 117.7° | 119.8° |
| C27 | C28 | N33 | 124.0° | 120.1° |
| C28 | C27 | H271 | 119.5° | 120.0° |
| C28 | C29 | C30 | 121.3° | 119.9° |
| C29 | C28 | N33 | 118.2° | 120.1° |
| C28 | C29 | H291 | 119.4° | 120.1° |
| C29 | C30 | C16 | 121.1° | 120.0° |
| C30 | C29 | H291 | 119.3° | 120.0° |
| C29 | C30 | H301 | 119.5° | 120.0° |
| C16 | C30 | H301 | 119.4° | 119.9° |
| C23 | O31 | C32 | 114.5° | 117.0° |
| O31 | C32 | H322 | 109.5° | 109.5° |
| O31 | C32 | H323 | 109.5° | 109.5° |
| O31 | C32 | H321 | 109.5° | 109.4° |
| C28 | N33 | C34 | 124.1° | 120.0° |
| C28 | N33 | H331 | 118.0° | 120.0° |
| N33 | C34 | C35 | 123.7° | 120.0° |
| N33 | C34 | O36 | 118.8° | 120.0° |
| C34 | N33 | H331 | 117.9° | 120.0° |
| C35 | C34 | O36 | 117.5° | 120.0° |
| C34 | C35 | C37 | 115.9° | 109.4° |
| C34 | C35 | H351 | 107.9° | 109.5° |
| C34 | C35 | H352 | 107.9° | 109.5° |
| C35 | C37 | O38 | 106.1° | 109.4° |
| C37 | C35 | H351 | 107.8° | 109.5° |
| C37 | C35 | H352 | 107.8° | 109.5° |
| C35 | C37 | H371 | 110.3° | 109.5° |
| C35 | C37 | H372 | 110.3° | 109.4° |
| C37 | O38 | C39 | 119.2° | 114.0° |
| O38 | C37 | H371 | 110.3° | 109.5° |
| O38 | C37 | H372 | 110.3° | 109.5° |
| O38 | C39 | C40 | 109.7° | 109.5° |
| O38 | C39 | H391 | 109.4° | 109.4° |
| O38 | C39 | H392 | 109.4° | 109.5° |
| C39 | C40 | O41 | 113.7° | 109.5° |
| C40 | C39 | H391 | 109.4° | 109.5° |
| C40 | C39 | H392 | 109.4° | 109.5° |
| C39 | C40 | H402 | 108.4° | 109.5° |
| C39 | C40 | H401 | 108.4° | 109.5° |
| C40 | O41 | C42 | 115.2° | 114.0° |
| O41 | C40 | H402 | 108.4° | 109.5° |
| O41 | C40 | H401 | 108.4° | 109.4° |
| O41 | C42 | C43 | 113.8° | 109.5° |
| O41 | C42 | H421 | 108.4° | 109.5° |
| O41 | C42 | H422 | 108.4° | 109.5° |
| C42 | C43 | O44 | 106.1° | 109.5° |
| C43 | C42 | H421 | 108.4° | 109.5° |
| C43 | C42 | H422 | 108.4° | 109.5° |
| C42 | C43 | H432 | 110.3° | 109.5° |
| C42 | C43 | H431 | 110.3° | 109.5° |
| C43 | O44 | C45 | 114.8° | 114.0° |
| O44 | C43 | H432 | 110.3° | 109.5° |
| O44 | C43 | H431 | 110.3° | 109.5° |
| O44 | C45 | C46 | 112.6° | 109.5° |
| O44 | C45 | H452 | 108.7° | 109.5° |
| O44 | C45 | H451 | 108.7° | 109.5° |
| C45 | C46 | O47 | 110.9° | 109.5° |
| C46 | C45 | H452 | 108.7° | 109.4° |
| C46 | C45 | H451 | 108.7° | 109.5° |
| C45 | C46 | H461 | 109.1° | 109.5° |
| C45 | C46 | H462 | 109.1° | 109.5° |
| C46 | O47 | C48 | 114.4° | 114.0° |
| O47 | C46 | H461 | 109.1° | 109.5° |
| O47 | C46 | H462 | 109.1° | 109.4° |
| O47 | C48 | C49 | 108.6° | 109.5° |
| O47 | C48 | H482 | 109.7° | 109.4° |
| O47 | C48 | H481 | 109.7° | 109.4° |
| C48 | C49 | C50 | 118.4° | 109.5° |
| C49 | C48 | H482 | 109.7° | 109.5° |
| C49 | C48 | H481 | 109.7° | 109.5° |
| C48 | C49 | H492 | 107.2° | 109.5° |
| C48 | C49 | H491 | 107.2° | 109.5° |
| C49 | C50 | N51 | 123.7° | 120.0° |
| C49 | C50 | O61 | 119.0° | 120.0° |
| C50 | C49 | H492 | 107.2° | 109.5° |
| C50 | C49 | H491 | 107.2° | 109.5° |
| C50 | N51 | C52 | 127.3° | 120.0° |
| N51 | C50 | O61 | 117.3° | 120.0° |
| C50 | N51 | H511 | 116.4° | 120.1° |
| N51 | C52 | C62 | 118.1° | 120.1° |
| N51 | C52 | C66 | 123.7° | 120.1° |
| C52 | N51 | H511 | 116.3° | 120.0° |
| N11 | C53 | C54 | 107.5° | 109.4° |
| N11 | C53 | H532 | 110.0° | 109.5° |
| N11 | C53 | H531 | 109.9° | 109.5° |
| C53 | C54 | N55 | 118.9° | 120.0° |
| C53 | C54 | O56 | 119.2° | 120.0° |
| C54 | C53 | H532 | 110.0° | 109.4° |
| C54 | C53 | H531 | 110.0° | 109.5° |
| N55 | C54 | O56 | 121.9° | 120.0° |
| C54 | N55 | H551 | 120.0° | 120.1° |
| C54 | N55 | H552 | 120.0° | 120.0° |
| N12 | C57 | C58 | 108.5° | 109.5° |
| N12 | C57 | H572 | 109.7° | 109.5° |
| N12 | C57 | H571 | 109.7° | 109.5° |
| C57 | C58 | N59 | 119.1° | 120.0° |
| C57 | C58 | O60 | 119.1° | 120.0° |
| C58 | C57 | H572 | 109.7° | 109.5° |
| C58 | C57 | H571 | 109.7° | 109.4° |
| N59 | C58 | O60 | 121.8° | 120.0° |
| C58 | N59 | H592 | 120.0° | 120.0° |
| C58 | N59 | H591 | 120.0° | 120.0° |
| C52 | C62 | C63 | 121.3° | 119.9° |
| C62 | C52 | C66 | 118.1° | 119.9° |
| C52 | C62 | H621 | 119.4° | 120.1° |
| C62 | C63 | C64 | 121.0° | 120.0° |
| C63 | C62 | H621 | 119.3° | 120.0° |
| C62 | C63 | H631 | 119.5° | 119.9° |
| C63 | C64 | C65 | 117.9° | 120.2° |
| C63 | C64 | S67 | 119.5° | 119.9° |
| C64 | C63 | H631 | 119.5° | 120.0° |
| C64 | C65 | C66 | 120.9° | 120.0° |
| C65 | C64 | S67 | 122.6° | 119.9° |
| C64 | C65 | H651 | 119.6° | 120.0° |
| C65 | C66 | C52 | 120.8° | 119.9° |
| C66 | C65 | H651 | 119.5° | 120.0° |
| C65 | C66 | H661 | 119.6° | 120.0° |
| C52 | C66 | H661 | 119.6° | 120.0° |
| C64 | S67 | N68 | 121.6° | 107.2° |
| C64 | S67 | O69 | 103.2° | 106.4° |
| C64 | S67 | O70 | 108.0° | 106.4° |
| N68 | S67 | O69 | 112.6° | 106.4° |
| N68 | S67 | O70 | 106.8° | 106.4° |
| S67 | N68 | C71 | 113.6° | 120.0° |
| S67 | N68 | C97 | 123.9° | 120.0° |
| O69 | S67 | O70 | 103.1° | 123.1° |
| N68 | C71 | C72 | 118.1° | 120.2° |
| N68 | C71 | C76 | 124.8° | 120.2° |
| C71 | N68 | C97 | 122.1° | 120.0° |
| C71 | C72 | C73 | 122.6° | 119.5° |
| C72 | C71 | C76 | 116.9° | 119.6° |
| C71 | C72 | C77 | 116.1° | 121.1° |
| C72 | C73 | C74 | 121.9° | 119.4° |
| C73 | C72 | C77 | 121.3° | 119.3° |
| C72 | C73 | C80 | 120.8° | 119.4° |
| C73 | C74 | C75 | 116.1° | 119.7° |
| C74 | C73 | C80 | 117.3° | 121.2° |
| C73 | C74 | N81 | 120.6° | 120.1° |
| C74 | C75 | C76 | 122.2° | 120.9° |
| C75 | C74 | N81 | 123.1° | 120.2° |
| C74 | C75 | H751 | 118.9° | 119.6° |
| C75 | C76 | C71 | 120.3° | 120.9° |
| C76 | C75 | H751 | 118.9° | 119.6° |
| C75 | C76 | H761 | 119.8° | 119.6° |
| C71 | C76 | H761 | 119.8° | 119.5° |
| C72 | C77 | C78 | 117.8° | 119.7° |
| C72 | C77 | H771 | 121.1° | 120.1° |
| C77 | C78 | C79 | 121.2° | 121.0° |
| C78 | C77 | H771 | 121.1° | 120.2° |
| C77 | C78 | H781 | 119.4° | 119.5° |
| C78 | C79 | C80 | 121.3° | 121.0° |
| C79 | C78 | H781 | 119.4° | 119.5° |
| C78 | C79 | H791 | 119.3° | 119.5° |
| C79 | C80 | C73 | 117.6° | 119.7° |
| C80 | C79 | H791 | 119.4° | 119.5° |
| C79 | C80 | H801 | 121.2° | 120.2° |
| C73 | C80 | H801 | 121.2° | 120.1° |
| C74 | N81 | S82 | 114.9° | 120.0° |
| C74 | N81 | C93 | 128.1° | 120.0° |
| N81 | S82 | C83 | 103.9° | 107.2° |
| N81 | S82 | O84 | 109.7° | 106.4° |
| N81 | S82 | O85 | 118.7° | 106.4° |
| S82 | N81 | C93 | 116.9° | 120.0° |
| C83 | S82 | O84 | 111.5° | 106.4° |
| C83 | S82 | O85 | 111.6° | 106.4° |
| S82 | C83 | C86 | 121.3° | 119.9° |
| S82 | C83 | C90 | 117.5° | 120.0° |
| O84 | S82 | O85 | 101.6° | 123.1° |
| C83 | C86 | C87 | 119.0° | 120.0° |
| C86 | C83 | C90 | 121.1° | 120.1° |
| C83 | C86 | H861 | 120.5° | 120.0° |
| C86 | C87 | C88 | 120.4° | 120.0° |
| C87 | C86 | H861 | 120.5° | 120.0° |
| C86 | C87 | H871 | 119.8° | 120.0° |
| C87 | C88 | C89 | 119.9° | 119.9° |
| C87 | C88 | O91 | 121.9° | 120.1° |
| C88 | C87 | H871 | 119.8° | 120.0° |
| C88 | C89 | C90 | 120.1° | 120.0° |
| C89 | C88 | O91 | 118.2° | 120.0° |
| C88 | C89 | H891 | 119.9° | 120.0° |
| C89 | C90 | C83 | 119.5° | 120.1° |
| C90 | C89 | H891 | 120.0° | 120.0° |
| C89 | C90 | H901 | 120.3° | 120.0° |
| C83 | C90 | H901 | 120.2° | 120.0° |
| C88 | O91 | C92 | 116.2° | 117.1° |
| O91 | C92 | H922 | 109.5° | 109.5° |
| O91 | C92 | H921 | 109.5° | 109.5° |
| O91 | C92 | H923 | 109.5° | 109.6° |
| N81 | C93 | C94 | 113.7° | 109.5° |
| N81 | C93 | H932 | 108.4° | 109.5° |
| N81 | C93 | H931 | 108.4° | 109.5° |
| C93 | C94 | N95 | 117.7° | 120.0° |
| C93 | C94 | O96 | 120.3° | 120.0° |
| C94 | C93 | H932 | 108.4° | 109.5° |
| C94 | C93 | H931 | 108.4° | 109.5° |
| N95 | C94 | O96 | 121.9° | 120.0° |
| C94 | N95 | H952 | 120.0° | 120.0° |
| C94 | N95 | H951 | 120.0° | 120.0° |
| N68 | C97 | C98 | 114.5° | 109.5° |
| N68 | C97 | H971 | 108.2° | 109.5° |
| N68 | C97 | H972 | 108.2° | 109.5° |
| C97 | C98 | N99 | 121.5° | 120.0° |
| C97 | C98 | OA0 | 118.9° | 120.0° |
| C98 | C97 | H971 | 108.2° | 109.4° |
| C98 | C97 | H972 | 108.2° | 109.5° |
| N99 | C98 | OA0 | 119.6° | 120.0° |
| C98 | N99 | H991 | 120.0° | 120.0° |
| C98 | N99 | H992 | 120.0° | 120.0° |
| H322 | C32 | H323 | 109.4° | 109.5° |
| H322 | C32 | H321 | 109.4° | 109.5° |
| H323 | C32 | H321 | 109.5° | 109.4° |
| H351 | C35 | H352 | 109.4° | 109.5° |
| H371 | C37 | H372 | 109.4° | 109.5° |
| H391 | C39 | H392 | 109.4° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H432 | C43 | H431 | 109.5° | 109.5° |
| H452 | C45 | H451 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H482 | C48 | H481 | 109.5° | 109.5° |
| H492 | C49 | H491 | 109.5° | 109.4° |
| H532 | C53 | H531 | 109.5° | 109.5° |
| H572 | C57 | H571 | 109.4° | 109.5° |
| H922 | C92 | H921 | 109.5° | 109.4° |
| H922 | C92 | H923 | 109.5° | 109.5° |
| H921 | C92 | H923 | 109.5° | 109.4° |
| H932 | C93 | H931 | 109.5° | 109.4° |
| H971 | C97 | H972 | 109.5° | 109.5° |
| H551 | N55 | H552 | 120.0° | 119.9° |
| H592 | N59 | H591 | 120.0° | 120.0° |
| H952 | N95 | H951 | 120.0° | 120.0° |
| H991 | N99 | H992 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 179.5° |
| C01 | C02 | C03 | C04 | 0.3° | 0.5° |
| C02 | C01 | C06 | C05 | 0.3° | 0.1° |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C01 | C02 | C03 | H031 | 179.6° | 179.8° |
| C02 | C01 | C06 | H061 | 179.7° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 0.4° | 0.2° |
| C03 | C02 | C01 | C06 | 0.0° | 0.5° |
| C02 | C03 | C04 | C07 | 179.9° | 179.7° |
| C03 | C02 | C01 | H011 | 180.0° | 179.4° |
| C03 | C04 | C05 | C07 | 179.6° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.1° |
| C03 | C04 | C07 | C08 | 179.9° | 180.0° |
| C03 | C04 | C05 | C10 | 179.2° | 180.0° |
| C03 | C04 | C07 | N12 | 3.0° | 0.0° |
| C04 | C03 | C02 | H021 | 179.7° | 180.0° |
| C04 | C05 | C06 | C10 | 179.3° | 180.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.1° |
| C05 | C04 | C07 | C08 | 0.5° | 0.0° |
| C04 | C05 | C10 | C09 | 1.3° | 0.1° |
| C04 | C05 | C10 | N11 | 175.4° | 179.9° |
| C05 | C04 | C07 | N12 | 177.5° | 180.0° |
| C05 | C04 | C03 | H031 | 179.6° | 179.9° |
| C04 | C05 | C06 | H061 | 179.8° | 179.7° |
| C05 | C06 | C01 | H061 | 180.0° | 179.8° |
| C06 | C05 | C04 | C07 | 179.6° | 180.0° |
| C06 | C05 | C10 | C09 | 179.5° | 180.0° |
| C06 | C05 | C10 | N11 | 5.4° | 0.0° |
| C05 | C06 | C01 | H011 | 179.7° | 179.7° |
| C01 | C06 | C05 | C10 | 179.5° | 179.9° |
| C06 | C01 | C02 | H021 | 180.0° | 180.0° |
| C04 | C07 | C08 | N12 | 176.9° | 180.0° |
| C04 | C07 | C08 | C09 | 0.5° | 0.0° |
| C07 | C04 | C05 | C10 | 0.4° | 0.0° |
| C04 | C07 | N12 | S13 | 75.5° | 85.0° |
| C04 | C07 | N12 | C57 | 106.9° | 95.0° |
| C07 | C04 | C03 | H031 | 0.0° | 0.0° |
| C04 | C07 | C08 | H081 | 179.5° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.4° | 0.0° |
| C08 | C07 | N12 | S13 | 101.3° | 95.0° |
| C08 | C07 | N12 | C57 | 76.2° | 85.1° |
| C07 | C08 | C09 | H091 | 179.6° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C05 | 1.3° | 0.0° |
| C08 | C09 | C10 | N11 | 175.2° | 179.9° |
| C09 | C08 | C07 | N12 | 177.4° | 180.0° |
| C09 | C10 | C05 | N11 | 174.1° | 180.0° |
| C09 | C10 | N11 | S14 | 79.0° | 93.2° |
| C09 | C10 | N11 | C53 | 104.2° | 86.8° |
| C10 | C09 | C08 | H081 | 179.6° | 179.9° |
| C05 | C10 | N11 | S14 | 94.8° | 86.8° |
| C05 | C10 | N11 | C53 | 82.0° | 93.2° |
| C10 | C05 | C06 | H061 | 0.5° | 0.2° |
| C05 | C10 | C09 | H091 | 178.7° | 180.0° |
| C10 | N11 | S14 | C53 | 176.9° | 180.0° |
| C10 | N11 | S14 | C15 | 60.9° | 90.0° |
| C10 | N11 | S14 | O19 | 171.5° | 156.5° |
| C10 | N11 | S14 | O20 | 55.1° | 23.5° |
| C10 | N11 | C53 | C54 | 42.1° | 83.8° |
| N11 | C10 | C09 | H091 | 4.8° | 0.0° |
| C10 | N11 | C53 | H532 | 161.8° | 36.1° |
| C10 | N11 | C53 | H531 | 77.6° | 156.2° |
| C07 | N12 | S13 | C57 | 177.5° | 180.0° |
| C07 | N12 | S13 | C16 | 84.1° | 90.0° |
| C07 | N12 | S13 | O17 | 150.3° | 156.5° |
| C07 | N12 | S13 | O18 | 34.2° | 23.6° |
| C07 | N12 | C57 | C58 | 120.6° | 85.0° |
| N12 | C07 | C08 | H081 | 2.6° | 0.1° |
| C07 | N12 | C57 | H572 | 119.5° | 155.0° |
| C07 | N12 | C57 | H571 | 0.8° | 34.9° |
| N12 | S13 | C16 | O17 | 128.9° | 113.5° |
| N12 | S13 | C16 | O18 | 118.2° | 113.6° |
| N12 | S13 | O17 | O18 | 119.6° | 123.0° |
| N12 | S13 | C16 | C26 | 98.8° | 90.0° |
| N12 | S13 | C16 | C30 | 79.4° | 89.7° |
| S13 | N12 | C57 | C58 | 62.0° | 95.0° |
| S13 | N12 | C57 | H572 | 57.8° | 25.0° |
| S13 | N12 | C57 | H571 | 178.1° | 145.0° |
| N11 | S14 | C15 | O19 | 126.9° | 113.5° |
| N11 | S14 | C15 | O20 | 125.0° | 113.6° |
| N11 | S14 | O19 | O20 | 124.8° | 123.0° |
| N11 | S14 | C15 | C21 | 95.9° | 90.0° |
| N11 | S14 | C15 | C25 | 83.8° | 89.8° |
| S14 | N11 | C53 | C54 | 141.3° | 96.2° |
| S14 | N11 | C53 | H532 | 21.7° | 143.9° |
| S14 | N11 | C53 | H531 | 99.0° | 23.8° |
| C15 | S14 | O19 | O20 | 107.1° | 122.9° |
| S14 | C15 | C21 | C25 | 179.7° | 179.8° |
| S14 | C15 | C21 | C22 | 179.0° | 179.7° |
| S14 | C15 | C25 | C24 | 179.0° | 179.7° |
| C15 | S14 | N11 | C53 | 122.2° | 90.0° |
| S14 | C15 | C21 | H211 | 1.0° | 0.2° |
| S14 | C15 | C25 | H251 | 1.0° | 0.3° |
| C16 | S13 | O17 | O18 | 116.9° | 123.0° |
| S13 | C16 | C26 | C30 | 178.2° | 179.7° |
| S13 | C16 | C26 | C27 | 178.2° | 179.7° |
| S13 | C16 | C30 | C29 | 178.2° | 179.8° |
| C16 | S13 | N12 | C57 | 93.4° | 90.0° |
| S13 | C16 | C26 | H261 | 1.8° | 0.3° |
| S13 | C16 | C30 | H301 | 1.8° | 0.3° |
| O17 | S13 | C16 | C26 | 30.1° | 156.5° |
| O17 | S13 | C16 | C30 | 151.7° | 23.8° |
| O17 | S13 | N12 | C57 | 32.2° | 23.5° |
| O18 | S13 | C16 | C26 | 143.0° | 23.6° |
| O18 | S13 | C16 | C30 | 38.8° | 156.7° |
| O18 | S13 | N12 | C57 | 148.3° | 156.5° |
| O19 | S14 | C15 | C21 | 137.2° | 23.5° |
| O19 | S14 | C15 | C25 | 43.0° | 156.7° |
| O19 | S14 | N11 | C53 | 5.4° | 23.5° |
| O20 | S14 | C15 | C21 | 29.1° | 156.4° |
| O20 | S14 | C15 | C25 | 151.2° | 23.8° |
| O20 | S14 | N11 | C53 | 121.8° | 156.4° |
| C15 | C21 | C22 | H211 | 180.0° | 179.9° |
| C15 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C15 | C25 | C24 | 0.7° | 0.0° |
| C15 | C21 | C22 | H221 | 179.5° | 180.0° |
| C21 | C15 | C25 | H251 | 179.3° | 179.9° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C15 | C25 | 0.7° | 0.0° |
| C21 | C22 | C23 | O31 | 180.0° | 180.0° |
| C22 | C23 | C24 | O31 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | O31 | C32 | 22.6° | 180.0° |
| C23 | C22 | C21 | H211 | 179.5° | 180.0° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C15 | 0.4° | 0.0° |
| C24 | C23 | O31 | C32 | 157.2° | 0.0° |
| C24 | C23 | C22 | H221 | 179.7° | 180.0° |
| C23 | C24 | C25 | H251 | 179.6° | 179.9° |
| C24 | C25 | C15 | H251 | 180.0° | 180.0° |
| C25 | C24 | C23 | O31 | 180.0° | 180.0° |
| C25 | C15 | C21 | H211 | 179.3° | 180.0° |
| C15 | C25 | C24 | H241 | 179.6° | 180.0° |
| C16 | C26 | C27 | H261 | 180.0° | 180.0° |
| C16 | C26 | C27 | C28 | 0.2° | 0.0° |
| C26 | C16 | C30 | C29 | 0.2° | 0.0° |
| C16 | C26 | C27 | H271 | 179.8° | 180.0° |
| C26 | C16 | C30 | H301 | 179.8° | 180.0° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.0° |
| C27 | C26 | C16 | C30 | 0.0° | 0.0° |
| C26 | C27 | C28 | N33 | 179.9° | 180.0° |
| C27 | C28 | C29 | N33 | 179.6° | 179.9° |
| C27 | C28 | C29 | C30 | 0.6° | 0.1° |
| C27 | C28 | N33 | C34 | 8.9° | 144.7° |
| C28 | C27 | C26 | H261 | 179.8° | 180.0° |
| C27 | C28 | C29 | H291 | 179.4° | 179.9° |
| C27 | C28 | N33 | H331 | 171.1° | 35.3° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C28 | C29 | C30 | C16 | 0.5° | 0.1° |
| C29 | C28 | N33 | C34 | 170.7° | 35.4° |
| C29 | C28 | C27 | H271 | 179.6° | 180.0° |
| C28 | C29 | C30 | H301 | 179.5° | 180.0° |
| C29 | C28 | N33 | H331 | 9.3° | 144.6° |
| C29 | C30 | C16 | H301 | 180.0° | 179.9° |
| C30 | C29 | C28 | N33 | 179.8° | 180.0° |
| C30 | C16 | C26 | H261 | 180.0° | 180.0° |
| C16 | C30 | C29 | H291 | 179.5° | 179.9° |
| O31 | C23 | C22 | H221 | 0.1° | 0.0° |
| O31 | C23 | C24 | H241 | 0.0° | 0.0° |
| C23 | O31 | C32 | H322 | 180.0° | 180.0° |
| C23 | O31 | C32 | H323 | 60.0° | 59.9° |
| C23 | O31 | C32 | H321 | 60.0° | 60.0° |
| O31 | C32 | H322 | H323 | 120.0° | 120.1° |
| O31 | C32 | H322 | H321 | 120.0° | 120.0° |
| O31 | C32 | H323 | H321 | 120.0° | 119.9° |
| C28 | N33 | C34 | H331 | 180.0° | 180.0° |
| C28 | N33 | C34 | C35 | 179.2° | 175.3° |
| C28 | N33 | C34 | O36 | 0.8° | 4.9° |
| N33 | C28 | C27 | H271 | 0.0° | 0.1° |
| N33 | C28 | C29 | H291 | 0.2° | 0.0° |
| N33 | C34 | C35 | O36 | 180.0° | 179.7° |
| N33 | C34 | C35 | C37 | 5.8° | 179.7° |
| N33 | C34 | C35 | H351 | 126.7° | 60.3° |
| N33 | C34 | C35 | H352 | 115.2° | 59.7° |
| C34 | C35 | C37 | H351 | 121.0° | 120.0° |
| C34 | C35 | C37 | H352 | 120.9° | 120.0° |
| C34 | C35 | C37 | O38 | 116.0° | 180.0° |
| C34 | C35 | H351 | H352 | 117.1° | 120.0° |
| C34 | C35 | C37 | H371 | 124.5° | 60.0° |
| C34 | C35 | C37 | H372 | 3.4° | 60.0° |
| C35 | C34 | N33 | H331 | 0.8° | 4.7° |
| O36 | C34 | C35 | C37 | 174.2° | 0.0° |
| O36 | C34 | C35 | H351 | 53.3° | 120.0° |
| O36 | C34 | C35 | H352 | 64.8° | 120.0° |
| O36 | C34 | N33 | H331 | 179.2° | 175.0° |
| C35 | C37 | O38 | H371 | 119.5° | 120.0° |
| C35 | C37 | O38 | H372 | 119.5° | 119.9° |
| C35 | C37 | O38 | C39 | 162.8° | 180.0° |
| C37 | C35 | H351 | H352 | 117.1° | 120.0° |
| C35 | C37 | H371 | H372 | 121.5° | 120.0° |
| C37 | O38 | C39 | C40 | 148.5° | 180.0° |
| O38 | C37 | C35 | H351 | 4.9° | 60.0° |
| O38 | C37 | C35 | H352 | 123.0° | 60.0° |
| O38 | C37 | H371 | H372 | 121.6° | 120.1° |
| C37 | O38 | C39 | H391 | 91.4° | 60.0° |
| C37 | O38 | C39 | H392 | 28.5° | 60.0° |
| O38 | C39 | C40 | H391 | 120.0° | 120.0° |
| O38 | C39 | C40 | H392 | 120.1° | 120.0° |
| O38 | C39 | C40 | O41 | 116.4° | 65.0° |
| C39 | O38 | C37 | H371 | 43.4° | 60.0° |
| C39 | O38 | C37 | H372 | 77.7° | 60.1° |
| O38 | C39 | H391 | H392 | 119.9° | 120.0° |
| O38 | C39 | C40 | H402 | 4.2° | 175.0° |
| O38 | C39 | C40 | H401 | 123.0° | 55.0° |
| C39 | C40 | O41 | H402 | 120.6° | 120.0° |
| C39 | C40 | O41 | H401 | 120.6° | 120.0° |
| C39 | C40 | O41 | C42 | 151.3° | 180.0° |
| C40 | C39 | H391 | H392 | 119.9° | 120.0° |
| C39 | C40 | H402 | H401 | 118.1° | 120.0° |
| C40 | O41 | C42 | C43 | 110.4° | 180.0° |
| O41 | C40 | C39 | H391 | 123.6° | 175.0° |
| O41 | C40 | C39 | H392 | 3.7° | 55.0° |
| O41 | C40 | H402 | H401 | 118.1° | 120.0° |
| C40 | O41 | C42 | H421 | 10.2° | 60.0° |
| C40 | O41 | C42 | H422 | 129.0° | 60.0° |
| O41 | C42 | C43 | H421 | 120.6° | 120.0° |
| O41 | C42 | C43 | H422 | 120.6° | 120.0° |
| O41 | C42 | C43 | O44 | 90.0° | 65.0° |
| C42 | O41 | C40 | H402 | 88.0° | 60.0° |
| C42 | O41 | C40 | H401 | 30.7° | 60.0° |
| O41 | C42 | H421 | H422 | 118.1° | 120.0° |
| O41 | C42 | C43 | H432 | 29.5° | 175.0° |
| O41 | C42 | C43 | H431 | 150.5° | 55.0° |
| C42 | C43 | O44 | H432 | 119.4° | 120.0° |
| C42 | C43 | O44 | H431 | 119.5° | 120.0° |
| C42 | C43 | O44 | C45 | 59.8° | 180.0° |
| C43 | C42 | H421 | H422 | 118.0° | 120.0° |
| C42 | C43 | H432 | H431 | 121.6° | 120.0° |
| C43 | O44 | C45 | C46 | 116.1° | 180.0° |
| O44 | C43 | C42 | H421 | 149.4° | 175.0° |
| O44 | C43 | C42 | H422 | 30.6° | 55.0° |
| O44 | C43 | H432 | H431 | 121.6° | 120.0° |
| C43 | O44 | C45 | H452 | 4.3° | 60.0° |
| C43 | O44 | C45 | H451 | 123.4° | 60.0° |
| O44 | C45 | C46 | H452 | 120.5° | 120.0° |
| O44 | C45 | C46 | H451 | 120.5° | 120.0° |
| O44 | C45 | C46 | O47 | 113.5° | 65.0° |
| C45 | O44 | C43 | H432 | 59.7° | 60.0° |
| C45 | O44 | C43 | H431 | 179.2° | 60.0° |
| O44 | C45 | H452 | H451 | 118.6° | 120.0° |
| O44 | C45 | C46 | H461 | 126.3° | 175.0° |
| O44 | C45 | C46 | H462 | 6.7° | 55.0° |
| C45 | C46 | O47 | H461 | 120.2° | 120.0° |
| C45 | C46 | O47 | H462 | 120.2° | 120.0° |
| C45 | C46 | O47 | C48 | 153.0° | 180.0° |
| C46 | C45 | H452 | H451 | 118.6° | 120.0° |
| C45 | C46 | H461 | H462 | 119.3° | 120.0° |
| C46 | O47 | C48 | C49 | 54.7° | 180.0° |
| O47 | C46 | C45 | H452 | 7.0° | 175.0° |
| O47 | C46 | C45 | H451 | 126.0° | 55.0° |
| O47 | C46 | H461 | H462 | 119.3° | 120.0° |
| C46 | O47 | C48 | H482 | 174.6° | 60.0° |
| C46 | O47 | C48 | H481 | 65.2° | 60.0° |
| O47 | C48 | C49 | H482 | 119.9° | 120.0° |
| O47 | C48 | C49 | H481 | 119.9° | 120.0° |
| O47 | C48 | C49 | C50 | 105.7° | 180.0° |
| C48 | O47 | C46 | H461 | 86.8° | 60.0° |
| C48 | O47 | C46 | H462 | 32.8° | 60.0° |
| O47 | C48 | H482 | H481 | 120.4° | 119.9° |
| O47 | C48 | C49 | H492 | 15.6° | 60.0° |
| O47 | C48 | C49 | H491 | 133.0° | 60.0° |
| C48 | C49 | C50 | H492 | 121.3° | 120.0° |
| C48 | C49 | C50 | H491 | 121.3° | 120.0° |
| C48 | C49 | C50 | N51 | 152.4° | 180.0° |
| C48 | C49 | C50 | O61 | 27.2° | 0.0° |
| C49 | C48 | H482 | H481 | 120.4° | 120.1° |
| C48 | C49 | H492 | H491 | 116.0° | 120.0° |
| C49 | C50 | N51 | O61 | 179.7° | 180.0° |
| C49 | C50 | N51 | C52 | 0.5° | 174.5° |
| C50 | C49 | C48 | H482 | 134.4° | 60.1° |
| C50 | C49 | C48 | H481 | 14.2° | 60.0° |
| C50 | C49 | H492 | H491 | 115.9° | 120.0° |
| C49 | C50 | N51 | H511 | 179.5° | 5.6° |
| C50 | N51 | C52 | H511 | 180.0° | 179.9° |
| C50 | N51 | C52 | C62 | 140.4° | 34.0° |
| C50 | N51 | C52 | C66 | 43.3° | 146.0° |
| N51 | C50 | C49 | H492 | 31.1° | 59.9° |
| N51 | C50 | C49 | H491 | 86.3° | 60.0° |
| C52 | N51 | C50 | O61 | 179.8° | 5.5° |
| N51 | C52 | C62 | C66 | 176.5° | 179.9° |
| N51 | C52 | C62 | C63 | 177.7° | 180.0° |
| N51 | C52 | C66 | C65 | 177.2° | 179.9° |
| N51 | C52 | C62 | H621 | 2.3° | 0.1° |
| N51 | C52 | C66 | H661 | 2.8° | 0.0° |
| N11 | C53 | C54 | H532 | 119.7° | 119.9° |
| N11 | C53 | C54 | H531 | 119.7° | 120.0° |
| N11 | C53 | C54 | N55 | 46.3° | 174.1° |
| N11 | C53 | C54 | O56 | 133.1° | 5.9° |
| N11 | C53 | H532 | H531 | 120.9° | 120.1° |
| C53 | C54 | N55 | O56 | 179.3° | 179.9° |
| C54 | C53 | H532 | H531 | 120.9° | 120.0° |
| C53 | C54 | N55 | H551 | 179.3° | 0.1° |
| C53 | C54 | N55 | H552 | 0.7° | 180.0° |
| N55 | C54 | C53 | H532 | 73.4° | 54.2° |
| N55 | C54 | C53 | H531 | 165.9° | 65.9° |
| C54 | N55 | H551 | H552 | 180.0° | 179.9° |
| O56 | C54 | C53 | H532 | 107.2° | 125.9° |
| O56 | C54 | C53 | H531 | 13.4° | 114.1° |
| O56 | C54 | N55 | H551 | 0.0° | 180.0° |
| O56 | C54 | N55 | H552 | 180.0° | 0.1° |
| N12 | C57 | C58 | H572 | 119.8° | 120.0° |
| N12 | C57 | C58 | H571 | 119.9° | 120.0° |
| N12 | C57 | C58 | N59 | 64.4° | 180.0° |
| N12 | C57 | C58 | O60 | 114.3° | 0.1° |
| N12 | C57 | H572 | H571 | 120.5° | 120.0° |
| C57 | C58 | N59 | O60 | 178.6° | 179.9° |
| C58 | C57 | H572 | H571 | 120.5° | 120.0° |
| C57 | C58 | N59 | H592 | 178.6° | 0.0° |
| C57 | C58 | N59 | H591 | 1.4° | 180.0° |
| N59 | C58 | C57 | H572 | 175.8° | 60.0° |
| N59 | C58 | C57 | H571 | 55.5° | 60.0° |
| C58 | N59 | H592 | H591 | 180.0° | 180.0° |
| O60 | C58 | C57 | H572 | 5.6° | 120.0° |
| O60 | C58 | C57 | H571 | 125.9° | 120.0° |
| O60 | C58 | N59 | H592 | 0.0° | 180.0° |
| O60 | C58 | N59 | H591 | 180.0° | 0.1° |
| O61 | C50 | C49 | H492 | 148.5° | 120.0° |
| O61 | C50 | C49 | H491 | 94.0° | 120.0° |
| O61 | C50 | N51 | H511 | 0.2° | 174.4° |
| C52 | C62 | C63 | H621 | 180.0° | 179.9° |
| C52 | C62 | C63 | C64 | 0.4° | 0.1° |
| C62 | C52 | C66 | C65 | 0.9° | 0.0° |
| C52 | C62 | C63 | H631 | 179.7° | 180.0° |
| C62 | C52 | C66 | H661 | 179.1° | 180.0° |
| C62 | C52 | N51 | H511 | 39.6° | 146.0° |
| C62 | C63 | C64 | H631 | 180.0° | 179.9° |
| C62 | C63 | C64 | C65 | 2.1° | 0.1° |
| C63 | C62 | C52 | C66 | 1.2° | 0.0° |
| C62 | C63 | C64 | S67 | 179.8° | 179.8° |
| C63 | C64 | C65 | S67 | 178.1° | 179.7° |
| C63 | C64 | C65 | C66 | 2.3° | 0.0° |
| C63 | C64 | S67 | N68 | 98.0° | 89.7° |
| C63 | C64 | S67 | O69 | 134.6° | 156.7° |
| C63 | C64 | S67 | O70 | 25.9° | 23.9° |
| C64 | C63 | C62 | H621 | 179.7° | 180.0° |
| C63 | C64 | C65 | H651 | 177.7° | 179.8° |
| C64 | C65 | C66 | H651 | 180.0° | 179.8° |
| C64 | C65 | C66 | C52 | 0.8° | 0.0° |
| C65 | C64 | S67 | N68 | 83.9° | 90.0° |
| C65 | C64 | S67 | O69 | 43.4° | 23.6° |
| C65 | C64 | S67 | O70 | 152.2° | 156.5° |
| C65 | C64 | C63 | H631 | 177.9° | 180.0° |
| C64 | C65 | C66 | H661 | 179.2° | 180.0° |
| C65 | C66 | C52 | H661 | 180.0° | 180.0° |
| C66 | C65 | C64 | S67 | 179.6° | 179.7° |
| C66 | C52 | C62 | H621 | 178.8° | 180.0° |
| C52 | C66 | C65 | H651 | 179.2° | 179.8° |
| C66 | C52 | N51 | H511 | 136.7° | 33.9° |
| C64 | S67 | N68 | O69 | 123.1° | 113.5° |
| C64 | S67 | N68 | O70 | 124.4° | 113.5° |
| C64 | S67 | O69 | O70 | 112.4° | 122.9° |
| C64 | S67 | N68 | C71 | 70.0° | 90.0° |
| C64 | S67 | N68 | C97 | 116.8° | 90.0° |
| S67 | C64 | C63 | H631 | 0.2° | 0.3° |
| S67 | C64 | C65 | H651 | 0.4° | 0.1° |
| N68 | S67 | O69 | O70 | 114.8° | 123.0° |
| S67 | N68 | C71 | C97 | 173.3° | 180.0° |
| S67 | N68 | C71 | C72 | 95.1° | 86.6° |
| S67 | N68 | C71 | C76 | 79.6° | 93.5° |
| S67 | N68 | C97 | C98 | 109.7° | 94.1° |
| S67 | N68 | C97 | H971 | 129.6° | 25.8° |
| S67 | N68 | C97 | H972 | 11.0° | 145.9° |
| O69 | S67 | N68 | C71 | 53.0° | 156.5° |
| O69 | S67 | N68 | C97 | 120.1° | 23.5° |
| O70 | S67 | N68 | C71 | 165.6° | 23.5° |
| O70 | S67 | N68 | C97 | 7.6° | 156.5° |
| N68 | C71 | C72 | C76 | 175.1° | 180.0° |
| N68 | C71 | C72 | C73 | 176.7° | 180.0° |
| N68 | C71 | C76 | C75 | 176.1° | 179.9° |
| N68 | C71 | C72 | C77 | 4.1° | 0.0° |
| C71 | N68 | C97 | C98 | 77.7° | 85.9° |
| N68 | C71 | C76 | H761 | 3.9° | 0.1° |
| C71 | N68 | C97 | H971 | 43.0° | 154.2° |
| C71 | N68 | C97 | H972 | 161.5° | 34.1° |
| C71 | C72 | C73 | C77 | 179.1° | 179.9° |
| C71 | C72 | C73 | C74 | 0.1° | 0.0° |
| C72 | C71 | C76 | C75 | 1.4° | 0.0° |
| C71 | C72 | C77 | C78 | 179.1° | 179.4° |
| C71 | C72 | C73 | C80 | 179.2° | 180.0° |
| C72 | C71 | N68 | C97 | 78.2° | 93.4° |
| C72 | C71 | C76 | H761 | 178.6° | 180.0° |
| C71 | C72 | C77 | H771 | 0.8° | 0.0° |
| C72 | C73 | C74 | C80 | 179.3° | 180.0° |
| C72 | C73 | C74 | C75 | 1.6° | 0.0° |
| C73 | C72 | C71 | C76 | 1.6° | 0.0° |
| C73 | C72 | C77 | C78 | 0.0° | 0.7° |
| C72 | C73 | C80 | C79 | 0.0° | 0.3° |
| C72 | C73 | C74 | N81 | 175.7° | 180.0° |
| C73 | C72 | C77 | H771 | 180.0° | 180.0° |
| C72 | C73 | C80 | H801 | 180.0° | 180.0° |
| C73 | C74 | C75 | N81 | 173.9° | 180.0° |
| C73 | C74 | C75 | C76 | 1.8° | 0.0° |
| C74 | C73 | C72 | C77 | 179.2° | 179.9° |
| C74 | C73 | C80 | C79 | 179.3° | 179.7° |
| C73 | C74 | N81 | S82 | 81.0° | 86.3° |
| C73 | C74 | N81 | C93 | 103.0° | 93.8° |
| C73 | C74 | C75 | H751 | 178.2° | 180.0° |
| C74 | C73 | C80 | H801 | 0.7° | 0.1° |
| C74 | C75 | C76 | H751 | 180.0° | 179.9° |
| C74 | C75 | C76 | C71 | 0.3° | 0.1° |
| C75 | C74 | C73 | C80 | 179.1° | 180.0° |
| C75 | C74 | N81 | S82 | 92.6° | 93.8° |
| C75 | C74 | N81 | C93 | 83.4° | 86.2° |
| C74 | C75 | C76 | H761 | 179.7° | 179.9° |
| C75 | C76 | C71 | H761 | 180.0° | 180.0° |
| C76 | C75 | C74 | N81 | 175.7° | 179.9° |
| C76 | C71 | C72 | C77 | 179.3° | 179.9° |
| C76 | C71 | N68 | C97 | 107.2° | 86.6° |
| C71 | C76 | C75 | H751 | 179.7° | 180.0° |
| C72 | C77 | C78 | H771 | 180.0° | 179.4° |
| C72 | C77 | C78 | C79 | 0.1° | 0.9° |
| C77 | C72 | C73 | C80 | 0.1° | 0.0° |
| C72 | C77 | C78 | H781 | 179.9° | 180.0° |
| C77 | C78 | C79 | H781 | 180.0° | 179.1° |
| C77 | C78 | C79 | C80 | 0.2° | 0.6° |
| C77 | C78 | C79 | H791 | 179.8° | 179.3° |
| C78 | C79 | C80 | H791 | 180.0° | 179.9° |
| C78 | C79 | C80 | C73 | 0.1° | 0.0° |
| C79 | C78 | C77 | H771 | 179.9° | 179.7° |
| C78 | C79 | C80 | H801 | 179.9° | 179.7° |
| C79 | C80 | C73 | H801 | 180.0° | 179.7° |
| C80 | C79 | C78 | H781 | 179.9° | 179.7° |
| C80 | C73 | C74 | N81 | 5.1° | 0.1° |
| C73 | C80 | C79 | H791 | 179.9° | 180.0° |
| C74 | N81 | S82 | C93 | 176.5° | 179.9° |
| C74 | N81 | S82 | C83 | 70.6° | 90.0° |
| C74 | N81 | S82 | O84 | 170.1° | 23.5° |
| C74 | N81 | S82 | O85 | 54.0° | 156.4° |
| C74 | N81 | C93 | C94 | 17.0° | 85.5° |
| N81 | C74 | C75 | H751 | 4.3° | 0.0° |
| C74 | N81 | C93 | H932 | 103.7° | 34.5° |
| C74 | N81 | C93 | H931 | 137.6° | 154.4° |
| N81 | S82 | C83 | O84 | 118.1° | 113.6° |
| N81 | S82 | C83 | O85 | 129.1° | 113.5° |
| N81 | S82 | O84 | O85 | 126.5° | 122.9° |
| N81 | S82 | C83 | C86 | 97.5° | 90.0° |
| N81 | S82 | C83 | C90 | 79.3° | 90.3° |
| S82 | N81 | C93 | C94 | 167.1° | 94.4° |
| S82 | N81 | C93 | H932 | 72.3° | 145.6° |
| S82 | N81 | C93 | H931 | 46.5° | 25.6° |
| C83 | S82 | O84 | O85 | 119.0° | 123.0° |
| S82 | C83 | C86 | C90 | 176.7° | 179.7° |
| S82 | C83 | C86 | C87 | 177.7° | 179.7° |
| S82 | C83 | C90 | C89 | 179.0° | 179.7° |
| C83 | S82 | N81 | C93 | 105.9° | 90.0° |
| S82 | C83 | C86 | H861 | 2.3° | 0.4° |
| S82 | C83 | C90 | H901 | 1.0° | 0.3° |
| O84 | S82 | C83 | C86 | 144.4° | 156.4° |
| O84 | S82 | C83 | C90 | 38.8° | 23.3° |
| O84 | S82 | N81 | C93 | 13.4° | 156.4° |
| O85 | S82 | C83 | C86 | 31.6° | 23.5° |
| O85 | S82 | C83 | C90 | 151.6° | 156.2° |
| O85 | S82 | N81 | C93 | 129.5° | 23.5° |
| C83 | C86 | C87 | H861 | 180.0° | 179.9° |
| C83 | C86 | C87 | C88 | 0.1° | 0.0° |
| C86 | C83 | C90 | C89 | 2.2° | 0.0° |
| C83 | C86 | C87 | H871 | 179.9° | 180.0° |
| C86 | C83 | C90 | H901 | 177.8° | 179.9° |
| C86 | C87 | C88 | H871 | 180.0° | 180.0° |
| C86 | C87 | C88 | C89 | 0.4° | 0.0° |
| C87 | C86 | C83 | C90 | 1.1° | 0.1° |
| C86 | C87 | C88 | O91 | 179.5° | 180.0° |
| C87 | C88 | C89 | O91 | 179.2° | 180.0° |
| C87 | C88 | C89 | C90 | 1.5° | 0.1° |
| C87 | C88 | O91 | C92 | 7.3° | 180.0° |
| C88 | C87 | C86 | H861 | 179.9° | 180.0° |
| C87 | C88 | C89 | H891 | 178.4° | 180.0° |
| C88 | C89 | C90 | H891 | 180.0° | 179.9° |
| C88 | C89 | C90 | C83 | 2.5° | 0.1° |
| C89 | C88 | O91 | C92 | 171.8° | 0.0° |
| C89 | C88 | C87 | H871 | 179.6° | 180.0° |
| C88 | C89 | C90 | H901 | 177.6° | 180.0° |
| C89 | C90 | C83 | H901 | 180.0° | 180.0° |
| C90 | C89 | C88 | O91 | 179.3° | 179.9° |
| C90 | C83 | C86 | H861 | 178.9° | 180.0° |
| C83 | C90 | C89 | H891 | 177.5° | 180.0° |
| O91 | C88 | C87 | H871 | 0.5° | 0.0° |
| O91 | C88 | C89 | H891 | 0.7° | 0.0° |
| C88 | O91 | C92 | H922 | 180.0° | 60.0° |
| C88 | O91 | C92 | H921 | 60.0° | 60.0° |
| C88 | O91 | C92 | H923 | 60.0° | 180.0° |
| O91 | C92 | H922 | H921 | 120.0° | 120.0° |
| O91 | C92 | H922 | H923 | 120.0° | 120.1° |
| O91 | C92 | H921 | H923 | 120.0° | 120.1° |
| N81 | C93 | C94 | H932 | 120.6° | 120.0° |
| N81 | C93 | C94 | H931 | 120.6° | 120.1° |
| N81 | C93 | C94 | N95 | 138.1° | 174.4° |
| N81 | C93 | C94 | O96 | 43.7° | 5.5° |
| N81 | C93 | H932 | H931 | 118.1° | 120.0° |
| C93 | C94 | N95 | O96 | 178.2° | 180.0° |
| C94 | C93 | H932 | H931 | 118.1° | 120.0° |
| C93 | C94 | N95 | H952 | 178.2° | 0.0° |
| C93 | C94 | N95 | H951 | 1.8° | 180.0° |
| N95 | C94 | C93 | H932 | 101.3° | 54.4° |
| N95 | C94 | C93 | H931 | 17.5° | 65.5° |
| C94 | N95 | H952 | H951 | 180.0° | 180.0° |
| O96 | C94 | C93 | H932 | 77.0° | 125.5° |
| O96 | C94 | C93 | H931 | 164.3° | 114.5° |
| O96 | C94 | N95 | H952 | 0.0° | 180.0° |
| O96 | C94 | N95 | H951 | 180.0° | 0.0° |
| N68 | C97 | C98 | H971 | 120.7° | 120.0° |
| N68 | C97 | C98 | H972 | 120.7° | 120.1° |
| N68 | C97 | C98 | N99 | 71.8° | 175.7° |
| N68 | C97 | C98 | OA0 | 109.1° | 4.4° |
| N68 | C97 | H971 | H972 | 117.7° | 120.1° |
| C97 | C98 | N99 | OA0 | 179.1° | 180.0° |
| C98 | C97 | H971 | H972 | 117.7° | 119.9° |
| C97 | C98 | N99 | H991 | 179.1° | 0.0° |
| C97 | C98 | N99 | H992 | 0.9° | 180.0° |
| N99 | C98 | C97 | H971 | 167.4° | 55.7° |
| N99 | C98 | C97 | H972 | 48.9° | 64.3° |
| C98 | N99 | H991 | H992 | 180.0° | 180.0° |
| OA0 | C98 | C97 | H971 | 11.7° | 124.3° |
| OA0 | C98 | C97 | H972 | 130.2° | 115.7° |
| OA0 | C98 | N99 | H991 | 0.0° | 180.0° |
| OA0 | C98 | N99 | H992 | 180.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.5° | 0.0° |
| H241 | C24 | C25 | H251 | 0.4° | 0.0° |
| H261 | C26 | C27 | H271 | 0.2° | 0.0° |
| H011 | C01 | C02 | H021 | 0.0° | 0.1° |
| H011 | C01 | C06 | H061 | 0.3° | 0.2° |
| H021 | C02 | C03 | H031 | 0.4° | 0.3° |
| H081 | C08 | C09 | H091 | 0.4° | 0.0° |
| H291 | C29 | C30 | H301 | 0.5° | 0.0° |
| H322 | C32 | H323 | H321 | 120.0° | 120.0° |
| H351 | C35 | C37 | H371 | 114.6° | 180.0° |
| H351 | C35 | C37 | H372 | 124.4° | 60.0° |
| H352 | C35 | C37 | H371 | 3.5° | 59.9° |
| H352 | C35 | C37 | H372 | 117.5° | 180.0° |
| H391 | C39 | C40 | H402 | 115.8° | 55.0° |
| H391 | C39 | C40 | H401 | 2.9° | 65.0° |
| H392 | C39 | C40 | H402 | 124.3° | 65.0° |
| H392 | C39 | C40 | H401 | 117.0° | 175.0° |
| H421 | C42 | C43 | H432 | 91.2° | 55.0° |
| H421 | C42 | C43 | H431 | 29.9° | 65.0° |
| H422 | C42 | C43 | H432 | 150.1° | 65.0° |
| H422 | C42 | C43 | H431 | 88.8° | 175.0° |
| H452 | C45 | C46 | H461 | 113.2° | 55.0° |
| H452 | C45 | C46 | H462 | 127.2° | 65.0° |
| H451 | C45 | C46 | H461 | 5.8° | 65.0° |
| H451 | C45 | C46 | H462 | 113.7° | 174.9° |
| H482 | C48 | C49 | H492 | 104.3° | 60.0° |
| H482 | C48 | C49 | H491 | 13.1° | 179.9° |
| H481 | C48 | C49 | H492 | 135.4° | 180.0° |
| H481 | C48 | C49 | H491 | 107.1° | 60.0° |
| H621 | C62 | C63 | H631 | 0.3° | 0.1° |
| H651 | C65 | C66 | H661 | 0.8° | 0.2° |
| H751 | C75 | C76 | H761 | 0.3° | 0.0° |
| H771 | C77 | C78 | H781 | 0.1° | 0.6° |
| H781 | C78 | C79 | H791 | 0.1° | 0.3° |
| H791 | C79 | C80 | H801 | 0.1° | 0.4° |
| H861 | C86 | C87 | H871 | 0.1° | 0.0° |
| H891 | C89 | C90 | H901 | 2.5° | 0.1° |
| H922 | C92 | H921 | H923 | 120.0° | 119.9° |
