A1EMI
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 | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| C04 | C05 | sing | 1.42Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C06 | C01 | sing | 1.36Å | 1.41Å | Aromatic |
| C04 | C07 | sing | 1.41Å | 1.45Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C05 | sing | 1.41Å | 1.48Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.47Å | |
| C07 | N12 | sing | 1.40Å | 1.52Å | |
| N12 | S13 | sing | 1.66Å | 1.76Å | |
| N11 | S14 | sing | 1.66Å | 1.76Å | |
| S14 | C15 | sing | 1.76Å | 1.84Å | |
| S13 | C16 | sing | 1.76Å | 1.85Å | |
| S13 | O17 | doub | 1.42Å | 1.47Å | |
| S13 | O18 | doub | 1.42Å | 1.48Å | |
| S14 | O19 | doub | 1.42Å | 1.49Å | |
| S14 | O20 | doub | 1.42Å | 1.45Å | |
| C15 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.41Å | 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 | 1.40Å | Aromatic |
| C23 | O31 | sing | 1.36Å | 1.40Å | |
| O31 | C32 | sing | 1.43Å | 1.41Å | |
| C28 | N33 | sing | 1.40Å | 1.46Å | |
| N33 | C34 | sing | 1.35Å | 1.47Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C34 | O36 | doub | 1.21Å | 1.20Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | O38 | sing | 1.43Å | 1.43Å | |
| O38 | C39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.51Å | |
| C40 | O41 | sing | 1.43Å | 1.44Å | |
| O41 | C42 | sing | 1.43Å | 1.44Å | |
| C42 | C43 | sing | 1.53Å | 1.57Å | |
| C43 | O44 | sing | 1.43Å | 1.43Å | |
| O44 | C45 | sing | 1.43Å | 1.44Å | |
| C45 | C46 | sing | 1.53Å | 1.56Å | |
| C47 | N48 | sing | 1.35Å | 1.47Å | |
| N48 | C49 | sing | 1.40Å | 1.45Å | |
| N11 | C50 | sing | 1.47Å | 1.49Å | |
| C50 | C51 | sing | 1.51Å | 1.52Å | |
| C51 | N52 | sing | 1.35Å | 1.44Å | |
| C51 | O53 | doub | 1.21Å | 1.18Å | |
| N12 | C54 | sing | 1.47Å | 1.51Å | |
| C54 | C55 | sing | 1.51Å | 1.54Å | |
| C55 | N56 | sing | 1.35Å | 1.48Å | |
| C55 | O57 | doub | 1.21Å | 1.19Å | |
| C47 | O58 | doub | 1.21Å | 1.18Å | |
| C49 | C59 | doub | 1.39Å | 1.41Å | Aromatic |
| C59 | C60 | sing | 1.38Å | 1.40Å | Aromatic |
| C60 | C61 | doub | 1.38Å | 1.42Å | Aromatic |
| C61 | C62 | sing | 1.38Å | 1.40Å | Aromatic |
| C62 | C63 | doub | 1.38Å | 1.41Å | Aromatic |
| C63 | C49 | sing | 1.39Å | 1.41Å | Aromatic |
| C61 | S64 | sing | 1.76Å | 1.87Å | |
| S64 | N65 | sing | 1.66Å | 1.76Å | |
| S64 | O66 | doub | 1.42Å | 1.46Å | |
| S64 | O67 | doub | 1.42Å | 1.45Å | |
| N65 | C68 | sing | 1.40Å | 1.50Å | |
| C68 | C69 | doub | 1.41Å | 1.47Å | Aromatic |
| C69 | C70 | sing | 1.42Å | 1.38Å | Aromatic |
| C70 | C71 | doub | 1.41Å | 1.43Å | Aromatic |
| C71 | C72 | sing | 1.38Å | 1.43Å | Aromatic |
| C72 | C73 | doub | 1.39Å | 1.41Å | Aromatic |
| C73 | C68 | sing | 1.38Å | 1.38Å | Aromatic |
| C69 | C74 | sing | 1.40Å | 1.42Å | Aromatic |
| C74 | C75 | doub | 1.36Å | 1.42Å | Aromatic |
| C75 | C76 | sing | 1.39Å | 1.41Å | Aromatic |
| C76 | C77 | doub | 1.36Å | 1.40Å | Aromatic |
| C77 | C70 | sing | 1.40Å | 1.45Å | Aromatic |
| C71 | N78 | sing | 1.40Å | 1.45Å | |
| N78 | S79 | sing | 1.66Å | 1.74Å | |
| S79 | C80 | sing | 1.76Å | 1.80Å | |
| S79 | O81 | doub | 1.42Å | 1.46Å | |
| S79 | O82 | doub | 1.42Å | 1.46Å | |
| C80 | C83 | doub | 1.38Å | 1.37Å | Aromatic |
| C83 | C84 | sing | 1.38Å | 1.37Å | Aromatic |
| C84 | C85 | doub | 1.39Å | 1.40Å | Aromatic |
| C85 | C86 | sing | 1.39Å | 1.39Å | Aromatic |
| C86 | C87 | doub | 1.38Å | 1.37Å | Aromatic |
| C87 | C80 | sing | 1.38Å | 1.41Å | Aromatic |
| C85 | O88 | sing | 1.36Å | 1.40Å | |
| O88 | C89 | sing | 1.43Å | 1.41Å | |
| N78 | C90 | sing | 1.46Å | 1.48Å | |
| C90 | C91 | sing | 1.51Å | 1.56Å | |
| C91 | N92 | sing | 1.35Å | 1.47Å | |
| C91 | O93 | doub | 1.21Å | 1.18Å | |
| N65 | C94 | sing | 1.46Å | 1.52Å | |
| C94 | C95 | sing | 1.51Å | 1.55Å | |
| C95 | N96 | sing | 1.35Å | 1.48Å | |
| C95 | O97 | doub | 1.21Å | 1.17Å | |
| C46 | C47 | sing | 1.51Å | 1.56Å | |
| 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 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | 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 | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C59 | H591 | sing | 1.08Å | 1.08Å | |
| C60 | H601 | sing | 1.08Å | 1.08Å | |
| C62 | H621 | sing | 1.08Å | 1.08Å | |
| C63 | H631 | sing | 1.08Å | 1.08Å | |
| C72 | H721 | sing | 1.08Å | 1.08Å | |
| C73 | H731 | sing | 1.08Å | 1.08Å | |
| C74 | H741 | 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 | |
| C83 | H831 | sing | 1.08Å | 1.08Å | |
| C84 | H841 | sing | 1.08Å | 1.08Å | |
| C86 | H861 | sing | 1.08Å | 1.08Å | |
| C87 | H871 | sing | 1.08Å | 1.08Å | |
| C89 | H891 | sing | 1.09Å | 1.10Å | |
| C89 | H892 | sing | 1.09Å | 1.10Å | |
| C89 | H893 | sing | 1.09Å | 1.10Å | |
| C90 | H902 | sing | 1.09Å | 1.10Å | |
| C90 | H901 | sing | 1.09Å | 1.10Å | |
| C94 | H941 | sing | 1.09Å | 1.10Å | |
| C94 | H942 | sing | 1.09Å | 1.10Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N48 | H481 | sing | 0.97Å | 1.00Å | |
| N52 | H522 | sing | 0.97Å | 1.00Å | |
| N52 | H521 | sing | 0.97Å | 1.00Å | |
| N56 | H561 | sing | 0.97Å | 1.00Å | |
| N56 | H562 | sing | 0.97Å | 1.00Å | |
| N92 | H921 | sing | 0.97Å | 1.00Å | |
| N92 | H922 | sing | 0.97Å | 1.00Å | |
| N96 | H962 | sing | 0.97Å | 1.00Å | |
| N96 | H961 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.1° | 121.0° |
| C02 | C01 | C06 | 120.4° | 120.9° |
| C02 | C01 | H011 | 119.8° | 119.5° |
| C01 | C02 | H021 | 119.9° | 119.5° |
| C02 | C03 | C04 | 119.3° | 119.6° |
| C03 | C02 | H021 | 120.0° | 119.5° |
| C02 | C03 | H031 | 120.4° | 120.2° |
| C03 | C04 | C05 | 120.9° | 119.3° |
| C03 | C04 | C07 | 119.7° | 121.2° |
| C04 | C03 | H031 | 120.3° | 120.1° |
| C04 | C05 | C06 | 119.5° | 119.4° |
| C05 | C04 | C07 | 119.5° | 119.5° |
| C04 | C05 | C10 | 119.5° | 119.4° |
| C05 | C06 | C01 | 119.9° | 119.7° |
| C06 | C05 | C10 | 121.0° | 121.2° |
| C05 | C06 | H061 | 120.0° | 120.2° |
| C06 | C01 | H011 | 119.8° | 119.6° |
| C01 | C06 | H061 | 120.1° | 120.1° |
| C04 | C07 | C08 | 121.0° | 119.7° |
| C04 | C07 | N12 | 122.8° | 120.2° |
| C07 | C08 | C09 | 119.4° | 120.8° |
| C08 | C07 | N12 | 116.1° | 120.1° |
| C07 | C08 | H081 | 120.3° | 119.6° |
| C08 | C09 | C10 | 120.5° | 120.9° |
| C09 | C08 | H081 | 120.3° | 119.6° |
| C08 | C09 | H091 | 119.7° | 119.6° |
| C09 | C10 | C05 | 120.1° | 119.7° |
| C09 | C10 | N11 | 115.3° | 120.2° |
| C10 | C09 | H091 | 119.8° | 119.6° |
| C05 | C10 | N11 | 124.5° | 120.1° |
| C10 | N11 | S14 | 112.4° | 120.0° |
| C10 | N11 | C50 | 127.7° | 120.0° |
| C07 | N12 | S13 | 112.9° | 120.0° |
| C07 | N12 | C54 | 119.9° | 120.0° |
| N12 | S13 | C16 | 105.0° | 107.2° |
| N12 | S13 | O17 | 112.5° | 106.4° |
| N12 | S13 | O18 | 118.7° | 106.4° |
| S13 | N12 | C54 | 127.1° | 120.0° |
| N11 | S14 | C15 | 103.3° | 107.2° |
| N11 | S14 | O19 | 112.0° | 106.4° |
| N11 | S14 | O20 | 112.2° | 106.4° |
| S14 | N11 | C50 | 119.7° | 120.0° |
| C15 | S14 | O19 | 111.9° | 106.4° |
| C15 | S14 | O20 | 113.9° | 106.4° |
| S14 | C15 | C21 | 120.5° | 119.9° |
| S14 | C15 | C25 | 117.7° | 119.9° |
| C16 | S13 | O17 | 107.6° | 106.4° |
| C16 | S13 | O18 | 114.2° | 106.4° |
| S13 | C16 | C26 | 121.4° | 120.0° |
| S13 | C16 | C30 | 117.8° | 120.0° |
| O17 | S13 | O18 | 98.5° | 123.1° |
| O19 | S14 | O20 | 103.8° | 123.2° |
| C15 | C21 | C22 | 119.7° | 120.0° |
| C21 | C15 | C25 | 121.8° | 120.2° |
| C15 | C21 | H211 | 120.2° | 120.0° |
| C21 | C22 | C23 | 118.4° | 120.0° |
| C22 | C21 | H211 | 120.2° | 120.0° |
| C21 | C22 | H221 | 120.8° | 120.0° |
| C22 | C23 | C24 | 121.3° | 119.9° |
| C22 | C23 | O31 | 121.2° | 120.0° |
| C23 | C22 | H221 | 120.8° | 120.0° |
| C23 | C24 | C25 | 120.5° | 120.0° |
| C24 | C23 | O31 | 117.5° | 120.1° |
| C23 | C24 | H241 | 119.8° | 120.0° |
| C24 | C25 | C15 | 118.3° | 120.0° |
| C25 | C24 | H241 | 119.7° | 120.0° |
| C24 | C25 | H251 | 120.8° | 120.0° |
| C15 | C25 | H251 | 120.9° | 120.0° |
| C16 | C26 | C27 | 119.1° | 120.1° |
| C26 | C16 | C30 | 120.8° | 120.1° |
| C16 | C26 | H261 | 120.4° | 119.9° |
| C26 | C27 | C28 | 119.6° | 119.9° |
| C27 | C26 | H261 | 120.4° | 120.0° |
| C26 | C27 | H271 | 120.2° | 120.1° |
| C27 | C28 | C29 | 121.0° | 119.8° |
| C27 | C28 | N33 | 121.4° | 120.1° |
| C28 | C27 | H271 | 120.2° | 120.0° |
| C28 | C29 | C30 | 119.4° | 119.9° |
| C29 | C28 | N33 | 117.5° | 120.1° |
| C28 | C29 | H291 | 120.3° | 120.0° |
| C29 | C30 | C16 | 119.9° | 120.1° |
| C30 | C29 | H291 | 120.3° | 120.1° |
| C29 | C30 | H301 | 120.0° | 119.9° |
| C16 | C30 | H301 | 120.0° | 119.9° |
| C23 | O31 | C32 | 108.8° | 117.0° |
| O31 | C32 | H323 | 109.5° | 109.5° |
| O31 | C32 | H322 | 109.5° | 109.4° |
| O31 | C32 | H321 | 109.5° | 109.5° |
| C28 | N33 | C34 | 121.3° | 120.0° |
| C28 | N33 | H331 | 119.4° | 120.0° |
| N33 | C34 | C35 | 116.6° | 120.0° |
| N33 | C34 | O36 | 121.4° | 120.0° |
| C34 | N33 | H331 | 119.3° | 120.0° |
| C35 | C34 | O36 | 121.9° | 120.0° |
| C34 | C35 | C37 | 114.3° | 109.5° |
| C34 | C35 | H352 | 108.2° | 109.4° |
| C34 | C35 | H351 | 108.2° | 109.5° |
| C35 | C37 | O38 | 110.5° | 109.4° |
| C37 | C35 | H352 | 108.2° | 109.5° |
| C37 | C35 | H351 | 108.3° | 109.5° |
| C35 | C37 | H372 | 109.2° | 109.5° |
| C35 | C37 | H371 | 109.2° | 109.5° |
| C37 | O38 | C39 | 116.2° | 114.0° |
| O38 | C37 | H372 | 109.2° | 109.4° |
| O38 | C37 | H371 | 109.2° | 109.5° |
| O38 | C39 | C40 | 102.6° | 109.5° |
| O38 | C39 | H392 | 111.2° | 109.4° |
| O38 | C39 | H391 | 111.2° | 109.5° |
| C39 | C40 | O41 | 107.5° | 109.4° |
| C40 | C39 | H392 | 111.2° | 109.5° |
| C40 | C39 | H391 | 111.2° | 109.5° |
| C39 | C40 | H402 | 110.0° | 109.5° |
| C39 | C40 | H401 | 110.0° | 109.5° |
| C40 | O41 | C42 | 111.5° | 114.0° |
| O41 | C40 | H402 | 109.9° | 109.5° |
| O41 | C40 | H401 | 109.9° | 109.4° |
| O41 | C42 | C43 | 105.6° | 109.5° |
| O41 | C42 | H422 | 110.4° | 109.4° |
| O41 | C42 | H421 | 110.4° | 109.5° |
| C42 | C43 | O44 | 106.6° | 109.5° |
| C43 | C42 | H422 | 110.4° | 109.5° |
| C43 | C42 | H421 | 110.5° | 109.5° |
| C42 | C43 | H431 | 110.2° | 109.4° |
| C42 | C43 | H432 | 110.2° | 109.5° |
| C43 | O44 | C45 | 113.6° | 114.0° |
| O44 | C43 | H431 | 110.2° | 109.5° |
| O44 | C43 | H432 | 110.2° | 109.5° |
| O44 | C45 | C46 | 111.3° | 109.5° |
| O44 | C45 | H452 | 109.0° | 109.5° |
| O44 | C45 | H451 | 109.0° | 109.5° |
| C45 | C46 | C47 | 114.7° | 109.5° |
| C46 | C45 | H452 | 109.0° | 109.4° |
| C46 | C45 | H451 | 109.0° | 109.4° |
| C45 | C46 | H461 | 108.1° | 109.4° |
| C45 | C46 | H462 | 108.1° | 109.5° |
| C47 | N48 | C49 | 123.2° | 120.0° |
| N48 | C47 | O58 | 122.0° | 120.0° |
| N48 | C47 | C46 | 118.2° | 120.0° |
| C47 | N48 | H481 | 118.4° | 120.0° |
| N48 | C49 | C59 | 122.3° | 120.1° |
| N48 | C49 | C63 | 118.0° | 120.0° |
| C49 | N48 | H481 | 118.4° | 120.0° |
| N11 | C50 | C51 | 114.9° | 109.4° |
| N11 | C50 | H502 | 108.1° | 109.4° |
| N11 | C50 | H501 | 108.1° | 109.5° |
| C50 | C51 | N52 | 122.4° | 120.0° |
| C50 | C51 | O53 | 118.5° | 120.1° |
| C51 | C50 | H502 | 108.1° | 109.5° |
| C51 | C50 | H501 | 108.1° | 109.5° |
| N52 | C51 | O53 | 119.1° | 120.0° |
| C51 | N52 | H522 | 120.0° | 120.0° |
| C51 | N52 | H521 | 120.0° | 120.0° |
| N12 | C54 | C55 | 108.5° | 109.5° |
| N12 | C54 | H541 | 109.7° | 109.5° |
| N12 | C54 | H542 | 109.7° | 109.4° |
| C54 | C55 | N56 | 116.2° | 120.0° |
| C54 | C55 | O57 | 121.2° | 120.0° |
| C55 | C54 | H541 | 109.7° | 109.5° |
| C55 | C54 | H542 | 109.7° | 109.5° |
| N56 | C55 | O57 | 122.5° | 120.0° |
| C55 | N56 | H561 | 120.0° | 120.0° |
| C55 | N56 | H562 | 120.0° | 120.0° |
| O58 | C47 | C46 | 119.8° | 120.0° |
| C49 | C59 | C60 | 120.1° | 119.9° |
| C59 | C49 | C63 | 119.7° | 119.9° |
| C49 | C59 | H591 | 119.9° | 120.1° |
| C59 | C60 | C61 | 120.1° | 120.1° |
| C60 | C59 | H591 | 119.9° | 120.0° |
| C59 | C60 | H601 | 119.9° | 120.0° |
| C60 | C61 | C62 | 119.7° | 120.2° |
| C60 | C61 | S64 | 122.3° | 119.9° |
| C61 | C60 | H601 | 119.9° | 120.0° |
| C61 | C62 | C63 | 119.9° | 120.1° |
| C62 | C61 | S64 | 118.0° | 119.9° |
| C61 | C62 | H621 | 120.1° | 120.0° |
| C62 | C63 | C49 | 120.4° | 119.9° |
| C63 | C62 | H621 | 120.0° | 119.9° |
| C62 | C63 | H631 | 119.8° | 120.0° |
| C49 | C63 | H631 | 119.8° | 120.0° |
| C61 | S64 | N65 | 109.7° | 107.2° |
| C61 | S64 | O66 | 107.4° | 106.4° |
| C61 | S64 | O67 | 114.7° | 106.4° |
| N65 | S64 | O66 | 111.8° | 106.4° |
| N65 | S64 | O67 | 111.7° | 106.4° |
| S64 | N65 | C68 | 115.2° | 120.0° |
| S64 | N65 | C94 | 122.7° | 120.0° |
| O66 | S64 | O67 | 101.2° | 123.2° |
| N65 | C68 | C69 | 120.9° | 120.2° |
| N65 | C68 | C73 | 118.3° | 120.1° |
| C68 | N65 | C94 | 122.0° | 120.0° |
| C68 | C69 | C70 | 119.6° | 119.5° |
| C69 | C68 | C73 | 120.7° | 119.7° |
| C68 | C69 | C74 | 119.9° | 121.2° |
| C69 | C70 | C71 | 119.6° | 119.5° |
| C70 | C69 | C74 | 120.6° | 119.4° |
| C69 | C70 | C77 | 119.8° | 119.4° |
| C70 | C71 | C72 | 120.5° | 119.7° |
| C71 | C70 | C77 | 120.6° | 121.1° |
| C70 | C71 | N78 | 122.4° | 120.2° |
| C71 | C72 | C73 | 119.7° | 120.8° |
| C72 | C71 | N78 | 117.0° | 120.1° |
| C71 | C72 | H721 | 120.1° | 119.6° |
| C72 | C73 | C68 | 119.9° | 120.8° |
| C73 | C72 | H721 | 120.1° | 119.6° |
| C72 | C73 | H731 | 120.0° | 119.6° |
| C68 | C73 | H731 | 120.1° | 119.6° |
| C69 | C74 | C75 | 119.8° | 119.7° |
| C69 | C74 | H741 | 120.1° | 120.2° |
| C74 | C75 | C76 | 119.6° | 120.9° |
| C75 | C74 | H741 | 120.1° | 120.1° |
| C74 | C75 | H751 | 120.2° | 119.5° |
| C75 | C76 | C77 | 120.6° | 121.0° |
| C76 | C75 | H751 | 120.2° | 119.5° |
| C75 | C76 | H761 | 119.7° | 119.5° |
| C76 | C77 | C70 | 119.6° | 119.7° |
| C77 | C76 | H761 | 119.7° | 119.5° |
| C76 | C77 | H771 | 120.2° | 120.2° |
| C70 | C77 | H771 | 120.2° | 120.2° |
| C71 | N78 | S79 | 118.6° | 120.0° |
| C71 | N78 | C90 | 119.0° | 120.0° |
| N78 | S79 | C80 | 110.8° | 107.2° |
| N78 | S79 | O81 | 111.7° | 106.4° |
| N78 | S79 | O82 | 112.8° | 106.4° |
| S79 | N78 | C90 | 122.4° | 120.0° |
| C80 | S79 | O81 | 108.1° | 106.4° |
| C80 | S79 | O82 | 111.2° | 106.4° |
| S79 | C80 | C83 | 116.1° | 120.0° |
| S79 | C80 | C87 | 123.0° | 119.9° |
| O81 | S79 | O82 | 101.7° | 123.1° |
| C80 | C83 | C84 | 119.5° | 120.0° |
| C83 | C80 | C87 | 120.9° | 120.1° |
| C80 | C83 | H831 | 120.2° | 120.0° |
| C83 | C84 | C85 | 120.4° | 119.9° |
| C84 | C83 | H831 | 120.3° | 120.0° |
| C83 | C84 | H841 | 119.8° | 120.1° |
| C84 | C85 | C86 | 120.3° | 119.9° |
| C84 | C85 | O88 | 117.8° | 120.0° |
| C85 | C84 | H841 | 119.8° | 120.0° |
| C85 | C86 | C87 | 119.4° | 119.9° |
| C86 | C85 | O88 | 121.9° | 120.1° |
| C85 | C86 | H861 | 120.3° | 120.0° |
| C86 | C87 | C80 | 119.5° | 120.1° |
| C87 | C86 | H861 | 120.3° | 120.1° |
| C86 | C87 | H871 | 120.3° | 119.9° |
| C80 | C87 | H871 | 120.3° | 120.0° |
| C85 | O88 | C89 | 112.4° | 117.0° |
| O88 | C89 | H891 | 109.5° | 109.5° |
| O88 | C89 | H892 | 109.5° | 109.5° |
| O88 | C89 | H893 | 109.5° | 109.4° |
| N78 | C90 | C91 | 110.3° | 109.5° |
| N78 | C90 | H902 | 109.3° | 109.5° |
| N78 | C90 | H901 | 109.3° | 109.5° |
| C90 | C91 | N92 | 120.2° | 120.0° |
| C90 | C91 | O93 | 119.6° | 120.0° |
| C91 | C90 | H902 | 109.3° | 109.4° |
| C91 | C90 | H901 | 109.3° | 109.5° |
| N92 | C91 | O93 | 120.2° | 120.0° |
| C91 | N92 | H921 | 120.0° | 120.0° |
| C91 | N92 | H922 | 120.0° | 120.0° |
| N65 | C94 | C95 | 113.6° | 109.5° |
| N65 | C94 | H941 | 108.4° | 109.5° |
| N65 | C94 | H942 | 108.4° | 109.5° |
| C94 | C95 | N96 | 118.5° | 120.0° |
| C94 | C95 | O97 | 121.2° | 120.0° |
| C95 | C94 | H941 | 108.4° | 109.5° |
| C95 | C94 | H942 | 108.4° | 109.4° |
| N96 | C95 | O97 | 120.3° | 120.0° |
| C95 | N96 | H962 | 120.0° | 119.9° |
| C95 | N96 | H961 | 120.0° | 120.0° |
| C47 | C46 | H461 | 108.2° | 109.5° |
| C47 | C46 | H462 | 108.2° | 109.5° |
| H323 | C32 | H322 | 109.5° | 109.5° |
| H323 | C32 | H321 | 109.4° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.5° |
| H352 | C35 | H351 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.4° | 109.5° |
| H392 | C39 | H391 | 109.4° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.5° |
| H422 | C42 | H421 | 109.4° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.4° |
| H452 | C45 | H451 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H502 | C50 | H501 | 109.5° | 109.5° |
| H541 | C54 | H542 | 109.5° | 109.4° |
| H891 | C89 | H892 | 109.4° | 109.5° |
| H891 | C89 | H893 | 109.5° | 109.5° |
| H892 | C89 | H893 | 109.5° | 109.5° |
| H902 | C90 | H901 | 109.5° | 109.5° |
| H941 | C94 | H942 | 109.5° | 109.5° |
| H522 | N52 | H521 | 120.0° | 120.0° |
| H561 | N56 | H562 | 120.0° | 120.0° |
| H921 | N92 | H922 | 120.0° | 120.0° |
| H962 | N96 | H961 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 179.4° |
| C01 | C02 | C03 | C04 | 0.0° | 0.6° |
| C02 | C01 | C06 | C05 | 0.4° | 0.3° |
| C02 | C01 | C06 | H011 | 180.0° | 180.0° |
| C01 | C02 | C03 | H031 | 180.0° | 179.7° |
| C02 | C01 | C06 | H061 | 179.7° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.6° |
| C02 | C03 | C04 | C05 | 0.0° | 0.4° |
| C03 | C02 | C01 | C06 | 0.2° | 0.6° |
| C02 | C03 | C04 | C07 | 179.5° | 179.7° |
| C03 | C02 | C01 | H011 | 179.8° | 179.4° |
| C03 | C04 | C05 | C07 | 179.6° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.1° |
| C03 | C04 | C07 | C08 | 179.2° | 180.0° |
| C03 | C04 | C05 | C10 | 179.1° | 180.0° |
| C03 | C04 | C07 | N12 | 2.6° | 0.0° |
| C04 | C03 | C02 | H021 | 180.0° | 180.0° |
| C04 | C05 | C06 | C10 | 179.2° | 179.9° |
| C04 | C05 | C06 | C01 | 0.3° | 0.0° |
| C05 | C04 | C07 | C08 | 1.2° | 0.0° |
| C04 | C05 | C10 | C09 | 2.1° | 0.0° |
| C04 | C05 | C10 | N11 | 178.7° | 180.0° |
| C05 | C04 | C07 | N12 | 177.8° | 180.0° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C06 | H061 | 179.7° | 179.8° |
| C05 | C06 | C01 | H061 | 180.0° | 179.7° |
| C06 | C05 | C04 | C07 | 179.7° | 180.0° |
| C06 | C05 | C10 | C09 | 178.7° | 180.0° |
| C06 | C05 | C10 | N11 | 2.1° | 0.1° |
| C05 | C06 | C01 | H011 | 179.7° | 179.7° |
| C01 | C06 | C05 | C10 | 178.9° | 180.0° |
| C06 | C01 | C02 | H021 | 179.8° | 180.0° |
| C04 | C07 | C08 | N12 | 176.9° | 180.0° |
| C04 | C07 | C08 | C09 | 1.3° | 0.0° |
| C07 | C04 | C05 | C10 | 0.5° | 0.0° |
| C04 | C07 | N12 | S13 | 90.9° | 85.0° |
| C04 | C07 | N12 | C54 | 93.3° | 95.0° |
| C07 | C04 | C03 | H031 | 0.5° | 0.0° |
| C04 | C07 | C08 | H081 | 178.7° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.3° | 0.0° |
| C08 | C07 | N12 | S13 | 85.9° | 95.0° |
| C08 | C07 | N12 | C54 | 90.0° | 85.0° |
| C07 | C08 | C09 | H091 | 179.7° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C05 | 1.9° | 0.0° |
| C08 | C09 | C10 | N11 | 178.9° | 180.0° |
| C09 | C08 | C07 | N12 | 178.2° | 180.0° |
| C09 | C10 | C05 | N11 | 176.7° | 180.0° |
| C09 | C10 | N11 | S14 | 76.0° | 93.3° |
| C09 | C10 | N11 | C50 | 100.7° | 86.8° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C05 | C10 | N11 | S14 | 100.8° | 86.8° |
| C05 | C10 | N11 | C50 | 82.5° | 93.2° |
| C10 | C05 | C06 | H061 | 1.1° | 0.3° |
| C05 | C10 | C09 | H091 | 178.1° | 180.0° |
| C10 | N11 | S14 | C50 | 177.0° | 180.0° |
| C10 | N11 | S14 | C15 | 67.7° | 90.0° |
| C10 | N11 | S14 | O19 | 52.9° | 156.5° |
| C10 | N11 | S14 | O20 | 169.2° | 23.5° |
| C10 | N11 | C50 | C51 | 3.2° | 83.9° |
| N11 | C10 | C09 | H091 | 1.1° | 0.1° |
| C10 | N11 | C50 | H502 | 117.5° | 36.1° |
| C10 | N11 | C50 | H501 | 124.1° | 156.2° |
| C07 | N12 | S13 | C54 | 175.5° | 180.0° |
| C07 | N12 | S13 | C16 | 95.9° | 90.0° |
| C07 | N12 | S13 | O17 | 20.8° | 156.5° |
| C07 | N12 | S13 | O18 | 135.0° | 23.6° |
| C07 | N12 | C54 | C55 | 121.3° | 85.0° |
| N12 | C07 | C08 | H081 | 1.9° | 0.0° |
| C07 | N12 | C54 | H541 | 118.8° | 35.0° |
| C07 | N12 | C54 | H542 | 1.5° | 155.0° |
| N12 | S13 | C16 | O17 | 120.0° | 113.6° |
| N12 | S13 | C16 | O18 | 131.8° | 113.6° |
| N12 | S13 | O17 | O18 | 126.0° | 123.0° |
| N12 | S13 | C16 | C26 | 95.5° | 90.0° |
| N12 | S13 | C16 | C30 | 83.2° | 89.7° |
| S13 | N12 | C54 | C55 | 63.5° | 95.0° |
| S13 | N12 | C54 | H541 | 56.3° | 145.0° |
| S13 | N12 | C54 | H542 | 176.6° | 25.0° |
| N11 | S14 | C15 | O19 | 120.6° | 113.5° |
| N11 | S14 | C15 | O20 | 122.0° | 113.5° |
| N11 | S14 | O19 | O20 | 121.3° | 123.0° |
| N11 | S14 | C15 | C21 | 66.8° | 90.0° |
| N11 | S14 | C15 | C25 | 110.3° | 89.8° |
| S14 | N11 | C50 | C51 | 179.7° | 96.2° |
| S14 | N11 | C50 | H502 | 58.9° | 143.9° |
| S14 | N11 | C50 | H501 | 59.5° | 23.8° |
| C15 | S14 | O19 | O20 | 123.3° | 122.9° |
| S14 | C15 | C21 | C25 | 177.0° | 179.8° |
| S14 | C15 | C21 | C22 | 179.0° | 179.7° |
| S14 | C15 | C25 | C24 | 178.6° | 179.7° |
| C15 | S14 | N11 | C50 | 109.3° | 89.9° |
| S14 | C15 | C21 | H211 | 1.0° | 0.2° |
| S14 | C15 | C25 | H251 | 1.4° | 0.2° |
| C16 | S13 | O17 | O18 | 118.8° | 122.9° |
| S13 | C16 | C26 | C30 | 178.7° | 179.7° |
| S13 | C16 | C26 | C27 | 179.3° | 179.7° |
| S13 | C16 | C30 | C29 | 179.7° | 179.7° |
| C16 | S13 | N12 | C54 | 79.6° | 90.0° |
| S13 | C16 | C26 | H261 | 0.7° | 0.3° |
| S13 | C16 | C30 | H301 | 0.3° | 0.2° |
| O17 | S13 | C16 | C26 | 144.5° | 156.5° |
| O17 | S13 | C16 | C30 | 36.8° | 23.8° |
| O17 | S13 | N12 | C54 | 163.7° | 23.5° |
| O18 | S13 | C16 | C26 | 36.3° | 23.6° |
| O18 | S13 | C16 | C30 | 145.0° | 156.7° |
| O18 | S13 | N12 | C54 | 49.6° | 156.5° |
| O19 | S14 | C15 | C21 | 172.6° | 23.5° |
| O19 | S14 | C15 | C25 | 10.3° | 156.7° |
| O19 | S14 | N11 | C50 | 130.2° | 23.5° |
| O20 | S14 | C15 | C21 | 55.2° | 156.4° |
| O20 | S14 | C15 | C25 | 127.7° | 23.8° |
| O20 | S14 | N11 | C50 | 13.8° | 156.5° |
| C15 | C21 | C22 | H211 | 180.0° | 180.0° |
| C15 | C21 | C22 | C23 | 1.3° | 0.0° |
| C21 | C15 | C25 | C24 | 1.5° | 0.0° |
| C15 | C21 | C22 | H221 | 178.7° | 180.0° |
| C21 | C15 | C25 | H251 | 178.5° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C15 | C25 | 2.0° | 0.0° |
| C21 | C22 | C23 | O31 | 179.3° | 179.9° |
| C22 | C23 | C24 | O31 | 179.2° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | O31 | C32 | 137.0° | 180.0° |
| C23 | C22 | C21 | H211 | 178.7° | 180.0° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C15 | 0.3° | 0.0° |
| C24 | C23 | O31 | C32 | 42.2° | 0.1° |
| C24 | C23 | C22 | H221 | 179.8° | 180.0° |
| C23 | C24 | C25 | H251 | 179.6° | 180.0° |
| C24 | C25 | C15 | H251 | 180.0° | 180.0° |
| C25 | C24 | C23 | O31 | 178.8° | 180.0° |
| C25 | C15 | C21 | H211 | 178.0° | 180.0° |
| C15 | C25 | C24 | H241 | 179.6° | 180.0° |
| C16 | C26 | C27 | H261 | 180.0° | 180.0° |
| C16 | C26 | C27 | C28 | 1.2° | 0.0° |
| C26 | C16 | C30 | C29 | 1.0° | 0.0° |
| C16 | C26 | C27 | H271 | 178.8° | 180.0° |
| C26 | C16 | C30 | H301 | 179.0° | 180.0° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 2.6° | 0.0° |
| C27 | C26 | C16 | C30 | 0.6° | 0.0° |
| C26 | C27 | C28 | N33 | 179.0° | 180.0° |
| C27 | C28 | C29 | N33 | 176.6° | 180.0° |
| C27 | C28 | C29 | C30 | 2.1° | 0.0° |
| C27 | C28 | N33 | C34 | 122.1° | 144.7° |
| C28 | C27 | C26 | H261 | 178.8° | 180.0° |
| C27 | C28 | C29 | H291 | 177.9° | 180.0° |
| C27 | C28 | N33 | H331 | 57.8° | 35.3° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C28 | C29 | C30 | C16 | 0.3° | 0.0° |
| C29 | C28 | N33 | C34 | 61.3° | 35.4° |
| C29 | C28 | C27 | H271 | 177.4° | 180.0° |
| C28 | C29 | C30 | H301 | 179.7° | 180.0° |
| C29 | C28 | N33 | H331 | 118.7° | 144.7° |
| C29 | C30 | C16 | H301 | 180.0° | 179.9° |
| C30 | C29 | C28 | N33 | 178.7° | 180.0° |
| C30 | C16 | C26 | H261 | 179.4° | 180.0° |
| C16 | C30 | C29 | H291 | 179.7° | 180.0° |
| O31 | C23 | C22 | H221 | 0.7° | 0.0° |
| O31 | C23 | C24 | H241 | 1.2° | 0.1° |
| C23 | O31 | C32 | H323 | 180.0° | 60.0° |
| C23 | O31 | C32 | H322 | 60.0° | 60.0° |
| C23 | O31 | C32 | H321 | 60.0° | 179.9° |
| O31 | C32 | H323 | H322 | 120.0° | 120.0° |
| O31 | C32 | H323 | H321 | 120.0° | 120.0° |
| O31 | C32 | H322 | H321 | 120.0° | 120.0° |
| C28 | N33 | C34 | H331 | 180.0° | 180.0° |
| C28 | N33 | C34 | C35 | 179.0° | 175.4° |
| C28 | N33 | C34 | O36 | 0.8° | 5.0° |
| N33 | C28 | C27 | H271 | 1.0° | 0.1° |
| N33 | C28 | C29 | H291 | 1.3° | 0.0° |
| N33 | C34 | C35 | O36 | 179.9° | 179.6° |
| N33 | C34 | C35 | C37 | 124.7° | 179.7° |
| N33 | C34 | C35 | H352 | 4.0° | 60.3° |
| N33 | C34 | C35 | H351 | 114.6° | 59.7° |
| C34 | C35 | C37 | H352 | 120.7° | 120.0° |
| C34 | C35 | C37 | H351 | 120.7° | 120.0° |
| C34 | C35 | C37 | O38 | 98.6° | 180.0° |
| C34 | C35 | H352 | H351 | 117.8° | 120.0° |
| C34 | C35 | C37 | H372 | 141.2° | 60.0° |
| C34 | C35 | C37 | H371 | 21.6° | 60.0° |
| C35 | C34 | N33 | H331 | 1.0° | 4.6° |
| O36 | C34 | C35 | C37 | 55.2° | 0.1° |
| O36 | C34 | C35 | H352 | 175.9° | 120.1° |
| O36 | C34 | C35 | H351 | 65.5° | 120.0° |
| O36 | C34 | N33 | H331 | 179.1° | 175.0° |
| C35 | C37 | O38 | H372 | 120.2° | 120.0° |
| C35 | C37 | O38 | H371 | 120.2° | 120.0° |
| C35 | C37 | O38 | C39 | 107.3° | 180.0° |
| C37 | C35 | H352 | H351 | 117.8° | 120.0° |
| C35 | C37 | H372 | H371 | 119.5° | 120.0° |
| C37 | O38 | C39 | C40 | 149.0° | 179.9° |
| O38 | C37 | C35 | H352 | 22.1° | 60.0° |
| O38 | C37 | C35 | H351 | 140.7° | 60.0° |
| O38 | C37 | H372 | H371 | 119.5° | 120.0° |
| C37 | O38 | C39 | H392 | 92.0° | 60.0° |
| C37 | O38 | C39 | H391 | 30.1° | 60.0° |
| O38 | C39 | C40 | H392 | 118.9° | 119.9° |
| O38 | C39 | C40 | H391 | 118.9° | 120.0° |
| O38 | C39 | C40 | O41 | 116.1° | 65.0° |
| C39 | O38 | C37 | H372 | 132.5° | 60.0° |
| C39 | O38 | C37 | H371 | 12.8° | 60.0° |
| O38 | C39 | H392 | H391 | 123.2° | 120.0° |
| O38 | C39 | C40 | H402 | 3.6° | 175.0° |
| O38 | C39 | C40 | H401 | 124.2° | 55.0° |
| C39 | C40 | O41 | H402 | 119.7° | 120.0° |
| C39 | C40 | O41 | H401 | 119.7° | 120.0° |
| C39 | C40 | O41 | C42 | 98.8° | 180.0° |
| C40 | C39 | H392 | H391 | 123.2° | 120.1° |
| C39 | C40 | H402 | H401 | 120.9° | 120.0° |
| C40 | O41 | C42 | C43 | 167.1° | 180.0° |
| O41 | C40 | C39 | H392 | 125.0° | 175.1° |
| O41 | C40 | C39 | H391 | 2.9° | 55.0° |
| O41 | C40 | H402 | H401 | 120.9° | 120.0° |
| C40 | O41 | C42 | H422 | 47.7° | 60.0° |
| C40 | O41 | C42 | H421 | 73.5° | 60.0° |
| O41 | C42 | C43 | H422 | 119.4° | 120.0° |
| O41 | C42 | C43 | H421 | 119.4° | 120.0° |
| O41 | C42 | C43 | O44 | 100.0° | 65.0° |
| C42 | O41 | C40 | H402 | 20.9° | 60.0° |
| C42 | O41 | C40 | H401 | 141.5° | 60.1° |
| O41 | C42 | H422 | H421 | 121.8° | 120.0° |
| O41 | C42 | C43 | H431 | 19.5° | 175.0° |
| O41 | C42 | C43 | H432 | 140.4° | 55.0° |
| C42 | C43 | O44 | H431 | 119.5° | 120.0° |
| C42 | C43 | O44 | H432 | 119.5° | 120.0° |
| C42 | C43 | O44 | C45 | 75.9° | 180.0° |
| C43 | C42 | H422 | H421 | 121.8° | 120.0° |
| C42 | C43 | H431 | H432 | 121.3° | 119.9° |
| C43 | O44 | C45 | C46 | 90.9° | 180.0° |
| O44 | C43 | C42 | H422 | 140.6° | 175.0° |
| O44 | C43 | C42 | H421 | 19.4° | 55.0° |
| O44 | C43 | H431 | H432 | 121.4° | 120.0° |
| C43 | O44 | C45 | H452 | 29.4° | 60.0° |
| C43 | O44 | C45 | H451 | 148.9° | 60.0° |
| O44 | C45 | C46 | H452 | 120.3° | 120.0° |
| O44 | C45 | C46 | H451 | 120.3° | 120.0° |
| O44 | C45 | C46 | C47 | 43.6° | 180.0° |
| C45 | O44 | C43 | H431 | 43.7° | 60.0° |
| C45 | O44 | C43 | H432 | 164.6° | 60.0° |
| O44 | C45 | H452 | H451 | 119.2° | 120.0° |
| O44 | C45 | C46 | H461 | 77.2° | 60.0° |
| O44 | C45 | C46 | H462 | 164.4° | 60.0° |
| C45 | C46 | C47 | N48 | 160.1° | 180.0° |
| C45 | C46 | C47 | O58 | 20.9° | 0.1° |
| C45 | C46 | C47 | H461 | 120.8° | 120.0° |
| C45 | C46 | C47 | H462 | 120.7° | 120.0° |
| C46 | C45 | H452 | H451 | 119.2° | 120.0° |
| C45 | C46 | H461 | H462 | 117.6° | 120.0° |
| C47 | N48 | C49 | H481 | 180.0° | 179.9° |
| N48 | C47 | O58 | C46 | 179.0° | 179.9° |
| C47 | N48 | C49 | C59 | 7.3° | 33.9° |
| C47 | N48 | C49 | C63 | 172.8° | 146.1° |
| N48 | C47 | C46 | H461 | 79.1° | 60.1° |
| N48 | C47 | C46 | H462 | 39.4° | 59.9° |
| C49 | N48 | C47 | O58 | 0.7° | 5.6° |
| N48 | C49 | C59 | C63 | 179.9° | 180.0° |
| N48 | C49 | C59 | C60 | 179.8° | 180.0° |
| N48 | C49 | C63 | C62 | 180.0° | 180.0° |
| C49 | N48 | C47 | C46 | 179.7° | 174.4° |
| N48 | C49 | C59 | H591 | 0.2° | 0.0° |
| N48 | C49 | C63 | H631 | 0.0° | 0.0° |
| N11 | C50 | C51 | H502 | 120.8° | 119.9° |
| N11 | C50 | C51 | H501 | 120.8° | 120.0° |
| N11 | C50 | C51 | N52 | 41.9° | 174.1° |
| N11 | C50 | C51 | O53 | 138.6° | 5.9° |
| N11 | C50 | H502 | H501 | 117.5° | 120.0° |
| C50 | C51 | N52 | O53 | 179.5° | 180.0° |
| C51 | C50 | H502 | H501 | 117.5° | 120.1° |
| C50 | C51 | N52 | H522 | 179.4° | 0.0° |
| C50 | C51 | N52 | H521 | 0.6° | 180.0° |
| N52 | C51 | C50 | H502 | 78.9° | 54.2° |
| N52 | C51 | C50 | H501 | 162.7° | 65.9° |
| C51 | N52 | H522 | H521 | 180.0° | 179.9° |
| O53 | C51 | C50 | H502 | 100.6° | 125.8° |
| O53 | C51 | C50 | H501 | 17.8° | 114.1° |
| O53 | C51 | N52 | H522 | 0.0° | 179.9° |
| O53 | C51 | N52 | H521 | 180.0° | 0.0° |
| N12 | C54 | C55 | H541 | 119.9° | 120.0° |
| N12 | C54 | C55 | H542 | 119.9° | 120.0° |
| N12 | C54 | C55 | N56 | 42.4° | 180.0° |
| N12 | C54 | C55 | O57 | 136.9° | 0.0° |
| N12 | C54 | H541 | H542 | 120.5° | 120.0° |
| C54 | C55 | N56 | O57 | 179.3° | 180.0° |
| C55 | C54 | H541 | H542 | 120.4° | 120.0° |
| C54 | C55 | N56 | H561 | 179.3° | 0.0° |
| C54 | C55 | N56 | H562 | 0.7° | 180.0° |
| N56 | C55 | C54 | H541 | 77.5° | 60.0° |
| N56 | C55 | C54 | H542 | 162.3° | 60.0° |
| C55 | N56 | H561 | H562 | 180.0° | 180.0° |
| O57 | C55 | C54 | H541 | 103.2° | 120.0° |
| O57 | C55 | C54 | H542 | 17.1° | 120.0° |
| O57 | C55 | N56 | H561 | 0.0° | 180.0° |
| O57 | C55 | N56 | H562 | 180.0° | 0.0° |
| O58 | C47 | C46 | H461 | 99.8° | 120.0° |
| O58 | C47 | C46 | H462 | 141.7° | 120.0° |
| O58 | C47 | N48 | H481 | 179.3° | 174.4° |
| C49 | C59 | C60 | H591 | 180.0° | 179.9° |
| C49 | C59 | C60 | C61 | 0.1° | 0.0° |
| C59 | C49 | C63 | C62 | 0.1° | 0.0° |
| C49 | C59 | C60 | H601 | 180.0° | 180.0° |
| C59 | C49 | C63 | H631 | 179.9° | 180.0° |
| C59 | C49 | N48 | H481 | 172.7° | 146.0° |
| C59 | C60 | C61 | H601 | 180.0° | 180.0° |
| C59 | C60 | C61 | C62 | 0.3° | 0.0° |
| C60 | C59 | C49 | C63 | 0.2° | 0.0° |
| C59 | C60 | C61 | S64 | 179.6° | 179.7° |
| C60 | C61 | C62 | S64 | 179.3° | 179.7° |
| C60 | C61 | C62 | C63 | 0.5° | 0.0° |
| C60 | C61 | S64 | N65 | 75.4° | 89.7° |
| C60 | C61 | S64 | O66 | 162.8° | 156.8° |
| C60 | C61 | S64 | O67 | 51.2° | 23.8° |
| C61 | C60 | C59 | H591 | 179.9° | 179.9° |
| C60 | C61 | C62 | H621 | 179.5° | 179.7° |
| C61 | C62 | C63 | H621 | 180.0° | 179.7° |
| C61 | C62 | C63 | C49 | 0.3° | 0.0° |
| C62 | C61 | S64 | N65 | 103.8° | 90.0° |
| C62 | C61 | S64 | O66 | 17.9° | 23.5° |
| C62 | C61 | S64 | O67 | 129.5° | 156.5° |
| C62 | C61 | C60 | H601 | 179.7° | 180.0° |
| C61 | C62 | C63 | H631 | 179.7° | 180.0° |
| C62 | C63 | C49 | H631 | 180.0° | 180.0° |
| C63 | C62 | C61 | S64 | 179.8° | 179.7° |
| C63 | C49 | C59 | H591 | 179.7° | 180.0° |
| C49 | C63 | C62 | H621 | 179.7° | 179.7° |
| C63 | C49 | N48 | H481 | 7.3° | 34.0° |
| C61 | S64 | N65 | O66 | 119.1° | 113.5° |
| C61 | S64 | N65 | O67 | 128.3° | 113.6° |
| C61 | S64 | O66 | O67 | 120.5° | 123.0° |
| C61 | S64 | N65 | C68 | 53.9° | 90.0° |
| C61 | S64 | N65 | C94 | 127.2° | 90.0° |
| S64 | C61 | C60 | H601 | 0.4° | 0.3° |
| S64 | C61 | C62 | H621 | 0.2° | 0.0° |
| N65 | S64 | O66 | O67 | 119.0° | 122.9° |
| S64 | N65 | C68 | C94 | 178.9° | 180.0° |
| S64 | N65 | C68 | C69 | 101.1° | 86.5° |
| S64 | N65 | C68 | C73 | 77.0° | 93.4° |
| S64 | N65 | C94 | C95 | 142.0° | 94.1° |
| S64 | N65 | C94 | H941 | 21.4° | 25.9° |
| S64 | N65 | C94 | H942 | 97.4° | 145.9° |
| O66 | S64 | N65 | C68 | 65.2° | 156.5° |
| O66 | S64 | N65 | C94 | 113.7° | 23.5° |
| O67 | S64 | N65 | C68 | 177.8° | 23.6° |
| O67 | S64 | N65 | C94 | 1.1° | 156.4° |
| N65 | C68 | C69 | C73 | 178.0° | 180.0° |
| N65 | C68 | C69 | C70 | 178.8° | 180.0° |
| N65 | C68 | C73 | C72 | 178.8° | 179.9° |
| N65 | C68 | C69 | C74 | 1.6° | 0.1° |
| C68 | N65 | C94 | C95 | 39.2° | 85.9° |
| N65 | C68 | C73 | H731 | 1.3° | 0.0° |
| C68 | N65 | C94 | H941 | 159.8° | 154.1° |
| C68 | N65 | C94 | H942 | 81.5° | 34.1° |
| C68 | C69 | C70 | C74 | 179.6° | 179.9° |
| C68 | C69 | C70 | C71 | 0.4° | 0.0° |
| C69 | C68 | C73 | C72 | 0.7° | 0.1° |
| C68 | C69 | C74 | C75 | 179.7° | 179.4° |
| C68 | C69 | C70 | C77 | 179.7° | 180.0° |
| C69 | C68 | N65 | C94 | 77.9° | 93.5° |
| C69 | C68 | C73 | H731 | 179.3° | 179.9° |
| C68 | C69 | C74 | H741 | 0.2° | 0.0° |
| C69 | C70 | C71 | C77 | 180.0° | 180.0° |
| C69 | C70 | C71 | C72 | 0.2° | 0.0° |
| C70 | C69 | C68 | C73 | 0.8° | 0.1° |
| C70 | C69 | C74 | C75 | 0.1° | 0.6° |
| C69 | C70 | C77 | C76 | 0.1° | 0.3° |
| C69 | C70 | C71 | N78 | 179.3° | 180.0° |
| C70 | C69 | C74 | H741 | 179.9° | 179.9° |
| C69 | C70 | C77 | H771 | 179.9° | 180.0° |
| C70 | C71 | C72 | N78 | 179.1° | 180.0° |
| C70 | C71 | C72 | C73 | 0.3° | 0.1° |
| C71 | C70 | C69 | C74 | 180.0° | 180.0° |
| C71 | C70 | C77 | C76 | 179.8° | 179.7° |
| C70 | C71 | N78 | S79 | 73.5° | 86.2° |
| C70 | C71 | N78 | C90 | 108.8° | 93.8° |
| C70 | C71 | C72 | H721 | 179.7° | 180.0° |
| C71 | C70 | C77 | H771 | 0.2° | 0.0° |
| C71 | C72 | C73 | H721 | 180.0° | 179.9° |
| C71 | C72 | C73 | C68 | 0.2° | 0.1° |
| C72 | C71 | C70 | C77 | 179.8° | 180.0° |
| C72 | C71 | N78 | S79 | 105.7° | 93.8° |
| C72 | C71 | N78 | C90 | 72.1° | 86.2° |
| C71 | C72 | C73 | H731 | 179.8° | 179.9° |
| C72 | C73 | C68 | H731 | 180.0° | 180.0° |
| C73 | C72 | C71 | N78 | 179.4° | 179.9° |
| C73 | C68 | C69 | C74 | 179.6° | 180.0° |
| C73 | C68 | N65 | C94 | 104.1° | 86.6° |
| C68 | C73 | C72 | H721 | 179.8° | 180.0° |
| C69 | C74 | C75 | H741 | 180.0° | 179.4° |
| C69 | C74 | C75 | C76 | 0.0° | 0.9° |
| C74 | C69 | C70 | C77 | 0.1° | 0.0° |
| C69 | C74 | C75 | H751 | 180.0° | 180.0° |
| C74 | C75 | C76 | H751 | 180.0° | 179.1° |
| C74 | C75 | C76 | C77 | 0.2° | 0.6° |
| C74 | C75 | C76 | H761 | 179.8° | 179.4° |
| C75 | C76 | C77 | H761 | 180.0° | 179.9° |
| C75 | C76 | C77 | C70 | 0.2° | 0.0° |
| C76 | C75 | C74 | H741 | 180.0° | 179.6° |
| C75 | C76 | C77 | H771 | 179.8° | 179.8° |
| C76 | C77 | C70 | H771 | 180.0° | 179.7° |
| C77 | C76 | C75 | H751 | 179.8° | 179.7° |
| C77 | C70 | C71 | N78 | 0.7° | 0.1° |
| C70 | C77 | C76 | H761 | 179.7° | 180.0° |
| C71 | N78 | S79 | C90 | 177.6° | 180.0° |
| C71 | N78 | S79 | C80 | 103.9° | 90.0° |
| C71 | N78 | S79 | O81 | 135.4° | 23.6° |
| C71 | N78 | S79 | O82 | 21.5° | 156.5° |
| C71 | N78 | C90 | C91 | 108.9° | 85.5° |
| N78 | C71 | C72 | H721 | 0.6° | 0.0° |
| C71 | N78 | C90 | H902 | 131.0° | 34.4° |
| C71 | N78 | C90 | H901 | 11.2° | 154.4° |
| N78 | S79 | C80 | O81 | 122.8° | 113.6° |
| N78 | S79 | C80 | O82 | 126.4° | 113.5° |
| N78 | S79 | O81 | O82 | 120.6° | 122.9° |
| N78 | S79 | C80 | C83 | 129.5° | 90.0° |
| N78 | S79 | C80 | C87 | 50.1° | 90.3° |
| S79 | N78 | C90 | C91 | 73.5° | 94.5° |
| S79 | N78 | C90 | H902 | 46.6° | 145.6° |
| S79 | N78 | C90 | H901 | 166.4° | 25.5° |
| C80 | S79 | O81 | O82 | 117.1° | 123.0° |
| S79 | C80 | C83 | C87 | 179.6° | 179.7° |
| S79 | C80 | C83 | C84 | 179.5° | 179.7° |
| S79 | C80 | C87 | C86 | 179.3° | 179.7° |
| C80 | S79 | N78 | C90 | 73.7° | 90.0° |
| S79 | C80 | C83 | H831 | 0.6° | 0.3° |
| S79 | C80 | C87 | H871 | 0.7° | 0.3° |
| O81 | S79 | C80 | C83 | 6.7° | 156.4° |
| O81 | S79 | C80 | C87 | 172.9° | 23.3° |
| O81 | S79 | N78 | C90 | 47.0° | 156.4° |
| O82 | S79 | C80 | C83 | 104.1° | 23.5° |
| O82 | S79 | C80 | C87 | 76.3° | 156.2° |
| O82 | S79 | N78 | C90 | 160.9° | 23.5° |
| C80 | C83 | C84 | H831 | 180.0° | 180.0° |
| C80 | C83 | C84 | C85 | 0.0° | 0.0° |
| C83 | C80 | C87 | C86 | 0.3° | 0.0° |
| C80 | C83 | C84 | H841 | 180.0° | 179.9° |
| C83 | C80 | C87 | H871 | 179.8° | 180.0° |
| C83 | C84 | C85 | H841 | 180.0° | 179.9° |
| C83 | C84 | C85 | C86 | 0.0° | 0.0° |
| C84 | C83 | C80 | C87 | 0.1° | 0.0° |
| C83 | C84 | C85 | O88 | 179.5° | 179.9° |
| C84 | C85 | C86 | O88 | 179.6° | 180.0° |
| C84 | C85 | C86 | C87 | 0.1° | 0.1° |
| C84 | C85 | O88 | C89 | 38.2° | 180.0° |
| C85 | C84 | C83 | H831 | 180.0° | 180.0° |
| C84 | C85 | C86 | H861 | 179.9° | 180.0° |
| C85 | C86 | C87 | H861 | 180.0° | 180.0° |
| C85 | C86 | C87 | C80 | 0.2° | 0.1° |
| C86 | C85 | O88 | C89 | 141.4° | 0.1° |
| C86 | C85 | C84 | H841 | 180.0° | 180.0° |
| C85 | C86 | C87 | H871 | 179.8° | 180.0° |
| C86 | C87 | C80 | H871 | 180.0° | 180.0° |
| C87 | C86 | C85 | O88 | 179.6° | 179.9° |
| C87 | C80 | C83 | H831 | 179.8° | 180.0° |
| C80 | C87 | C86 | H861 | 179.8° | 180.0° |
| O88 | C85 | C84 | H841 | 0.5° | 0.0° |
| O88 | C85 | C86 | H861 | 0.4° | 0.1° |
| C85 | O88 | C89 | H891 | 180.0° | 60.0° |
| C85 | O88 | C89 | H892 | 60.0° | 60.1° |
| C85 | O88 | C89 | H893 | 60.0° | 180.0° |
| O88 | C89 | H891 | H892 | 120.0° | 120.0° |
| O88 | C89 | H891 | H893 | 120.0° | 119.9° |
| O88 | C89 | H892 | H893 | 120.0° | 119.9° |
| N78 | C90 | C91 | H902 | 120.1° | 120.0° |
| N78 | C90 | C91 | H901 | 120.1° | 120.0° |
| N78 | C90 | C91 | N92 | 157.5° | 174.5° |
| N78 | C90 | C91 | O93 | 22.8° | 5.5° |
| N78 | C90 | H902 | H901 | 119.6° | 120.0° |
| C90 | C91 | N92 | O93 | 179.7° | 180.0° |
| C91 | C90 | H902 | H901 | 119.6° | 120.0° |
| C90 | C91 | N92 | H921 | 179.7° | 0.1° |
| C90 | C91 | N92 | H922 | 0.3° | 180.0° |
| N92 | C91 | C90 | H902 | 82.4° | 54.5° |
| N92 | C91 | C90 | H901 | 37.3° | 65.5° |
| C91 | N92 | H921 | H922 | 179.9° | 179.9° |
| O93 | C91 | C90 | H902 | 97.3° | 125.5° |
| O93 | C91 | C90 | H901 | 142.9° | 114.5° |
| O93 | C91 | N92 | H921 | 0.0° | 180.0° |
| O93 | C91 | N92 | H922 | 180.0° | 0.1° |
| N65 | C94 | C95 | H941 | 120.6° | 120.0° |
| N65 | C94 | C95 | H942 | 120.6° | 120.0° |
| N65 | C94 | C95 | N96 | 178.2° | 175.7° |
| N65 | C94 | C95 | O97 | 2.2° | 4.3° |
| N65 | C94 | H941 | H942 | 118.1° | 120.0° |
| C94 | C95 | N96 | O97 | 179.6° | 180.0° |
| C95 | C94 | H941 | H942 | 118.1° | 120.0° |
| C94 | C95 | N96 | H962 | 179.7° | 0.0° |
| C94 | C95 | N96 | H961 | 0.4° | 180.0° |
| N96 | C95 | C94 | H941 | 57.5° | 55.7° |
| N96 | C95 | C94 | H942 | 61.2° | 64.3° |
| C95 | N96 | H962 | H961 | 180.0° | 180.0° |
| O97 | C95 | C94 | H941 | 122.8° | 124.3° |
| O97 | C95 | C94 | H942 | 118.4° | 115.7° |
| O97 | C95 | N96 | H962 | 0.0° | 180.0° |
| O97 | C95 | N96 | H961 | 180.0° | 0.0° |
| C47 | C46 | C45 | H452 | 163.9° | 60.0° |
| C47 | C46 | C45 | H451 | 76.7° | 60.0° |
| C47 | C46 | H461 | H462 | 117.7° | 120.0° |
| C46 | C47 | N48 | H481 | 0.3° | 5.5° |
| H211 | C21 | C22 | H221 | 1.3° | 0.0° |
| H241 | C24 | C25 | H251 | 0.4° | 0.0° |
| H261 | C26 | C27 | H271 | 1.2° | 0.0° |
| H011 | C01 | C02 | H021 | 0.2° | 0.0° |
| H011 | C01 | C06 | H061 | 0.3° | 0.1° |
| H021 | C02 | C03 | H031 | 0.1° | 0.3° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H291 | C29 | C30 | H301 | 0.3° | 0.1° |
| H323 | C32 | H322 | H321 | 120.0° | 120.0° |
| H352 | C35 | C37 | H372 | 98.0° | 180.0° |
| H352 | C35 | C37 | H371 | 142.3° | 60.0° |
| H351 | C35 | C37 | H372 | 20.5° | 60.0° |
| H351 | C35 | C37 | H371 | 99.1° | 180.0° |
| H392 | C39 | C40 | H402 | 115.3° | 55.1° |
| H392 | C39 | C40 | H401 | 5.3° | 65.0° |
| H391 | C39 | C40 | H402 | 122.6° | 65.0° |
| H391 | C39 | C40 | H401 | 116.8° | 175.0° |
| H422 | C42 | C43 | H431 | 99.9° | 55.0° |
| H422 | C42 | C43 | H432 | 21.0° | 64.9° |
| H421 | C42 | C43 | H431 | 138.9° | 65.0° |
| H421 | C42 | C43 | H432 | 100.2° | 175.0° |
| H452 | C45 | C46 | H461 | 43.1° | 60.0° |
| H452 | C45 | C46 | H462 | 75.4° | 180.0° |
| H451 | C45 | C46 | H461 | 162.6° | 180.0° |
| H451 | C45 | C46 | H462 | 44.1° | 60.0° |
| H591 | C59 | C60 | H601 | 0.0° | 0.1° |
| H621 | C62 | C63 | H631 | 0.3° | 0.3° |
| H721 | C72 | C73 | H731 | 0.2° | 0.0° |
| H741 | C74 | C75 | H751 | 0.0° | 0.6° |
| H751 | C75 | C76 | H761 | 0.2° | 0.3° |
| H761 | C76 | C77 | H771 | 0.3° | 0.3° |
| H831 | C83 | C84 | H841 | 0.0° | 0.1° |
| H861 | C86 | C87 | H871 | 0.2° | 0.0° |
| H891 | C89 | H892 | H893 | 120.0° | 120.0° |
