A1BBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C67 | C66 | sing | 1.53Å | 1.54Å | |
| C66 | C65 | sing | 1.53Å | 1.55Å | |
| C65 | C64 | sing | 1.53Å | 1.55Å | |
| C64 | C63 | sing | 1.53Å | 1.56Å | |
| C63 | C62 | sing | 1.53Å | 1.56Å | |
| C62 | C61 | sing | 1.53Å | 1.56Å | |
| C47 | C46 | sing | 1.53Å | 1.54Å | |
| C43 | C42 | sing | 1.53Å | 1.55Å | |
| C43 | C44 | sing | 1.53Å | 1.56Å | |
| C42 | C41 | sing | 1.53Å | 1.54Å | |
| C44 | C45 | sing | 1.53Å | 1.55Å | |
| C41 | C40 | sing | 1.53Å | 1.54Å | |
| C45 | C46 | sing | 1.53Å | 1.55Å | |
| C61 | C60 | sing | 1.53Å | 1.56Å | |
| C60 | C59 | sing | 1.51Å | 1.56Å | |
| C40 | C39 | sing | 1.51Å | 1.55Å | |
| C39 | C38 | doub | 1.31Å | 1.33Å | |
| C59 | C58 | doub | 1.31Å | 1.35Å | |
| C57 | C58 | sing | 1.51Å | 1.55Å | |
| C57 | C56 | sing | 1.53Å | 1.56Å | |
| C38 | C37 | sing | 1.51Å | 1.54Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| C56 | C55 | sing | 1.53Å | 1.55Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.53Å | 1.55Å | |
| C55 | C54 | sing | 1.53Å | 1.55Å | |
| C34 | C33 | sing | 1.53Å | 1.55Å | |
| C33 | C32 | sing | 1.53Å | 1.56Å | |
| C54 | C53 | sing | 1.53Å | 1.56Å | |
| C53 | C52 | sing | 1.53Å | 1.55Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C52 | C51 | sing | 1.53Å | 1.55Å | |
| C51 | C49 | sing | 1.51Å | 1.56Å | |
| C31 | C29 | sing | 1.51Å | 1.55Å | |
| C49 | O48 | sing | 1.34Å | 1.42Å | |
| C49 | O50 | doub | 1.21Å | 1.19Å | |
| O30 | C29 | doub | 1.21Å | 1.19Å | |
| C29 | O28 | sing | 1.34Å | 1.41Å | |
| C01 | O48 | sing | 1.45Å | 1.42Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| O28 | C02 | sing | 1.45Å | 1.41Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | O04 | sing | 1.43Å | 1.43Å | |
| O04 | P05 | sing | 1.61Å | 1.67Å | |
| O11 | C10 | sing | 1.43Å | 1.41Å | |
| O27 | P24 | doub | 1.48Å | 1.51Å | |
| O26 | P24 | sing | 1.61Å | 1.51Å | |
| P05 | O08 | sing | 1.61Å | 1.67Å | |
| P05 | O06 | doub | 1.48Å | 1.51Å | |
| P05 | O07 | sing | 1.61Å | 1.51Å | |
| O08 | C09 | sing | 1.43Å | 1.42Å | |
| P24 | O23 | sing | 1.61Å | 1.66Å | |
| P24 | O25 | sing | 1.61Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| O23 | C12 | sing | 1.43Å | 1.41Å | |
| C09 | C16 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | O17 | sing | 1.43Å | 1.41Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C15 | O18 | sing | 1.43Å | 1.41Å | |
| O18 | P19 | sing | 1.61Å | 1.66Å | |
| O20 | P19 | doub | 1.48Å | 1.51Å | |
| O22 | P19 | sing | 1.61Å | 1.51Å | |
| P19 | O21 | sing | 1.61Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.08Å | 1.08Å | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | 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 | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C54 | H542 | sing | 1.09Å | 1.10Å | |
| C54 | H541 | sing | 1.09Å | 1.10Å | |
| C55 | H552 | sing | 1.09Å | 1.10Å | |
| C55 | H551 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C57 | H571 | sing | 1.09Å | 1.10Å | |
| C57 | H572 | sing | 1.09Å | 1.10Å | |
| C58 | H581 | sing | 1.08Å | 1.08Å | |
| C59 | H591 | sing | 1.08Å | 1.08Å | |
| C60 | H602 | sing | 1.09Å | 1.10Å | |
| C60 | H601 | sing | 1.09Å | 1.10Å | |
| C61 | H612 | sing | 1.09Å | 1.10Å | |
| C61 | H611 | sing | 1.09Å | 1.10Å | |
| C62 | H622 | sing | 1.09Å | 1.10Å | |
| C62 | H621 | sing | 1.09Å | 1.10Å | |
| C63 | H631 | sing | 1.09Å | 1.10Å | |
| C63 | H632 | sing | 1.09Å | 1.10Å | |
| C64 | H642 | sing | 1.09Å | 1.10Å | |
| C64 | H641 | sing | 1.09Å | 1.10Å | |
| C65 | H652 | sing | 1.09Å | 1.10Å | |
| C65 | H651 | sing | 1.09Å | 1.10Å | |
| C66 | H661 | sing | 1.09Å | 1.10Å | |
| C66 | H662 | sing | 1.09Å | 1.10Å | |
| C67 | H673 | sing | 1.09Å | 1.10Å | |
| C67 | H672 | sing | 1.09Å | 1.10Å | |
| C67 | H671 | sing | 1.09Å | 1.10Å | |
| O07 | H4 | sing | 0.97Å | 0.95Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O17 | H171 | sing | 0.97Å | 0.95Å | |
| O21 | H5 | sing | 0.97Å | 0.95Å | |
| O22 | H6 | sing | 0.97Å | 0.95Å | |
| O26 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C67 | C66 | C65 | 112.5° | 109.5° |
| C67 | C66 | H661 | 108.7° | 109.5° |
| C67 | C66 | H662 | 108.7° | 109.5° |
| C66 | C67 | H673 | 109.5° | 109.5° |
| C66 | C67 | H672 | 109.5° | 109.5° |
| C66 | C67 | H671 | 109.5° | 109.5° |
| C66 | C65 | C64 | 112.2° | 109.5° |
| C66 | C65 | H652 | 108.8° | 109.5° |
| C66 | C65 | H651 | 108.8° | 109.5° |
| C65 | C66 | H661 | 108.7° | 109.5° |
| C65 | C66 | H662 | 108.7° | 109.4° |
| C65 | C64 | C63 | 112.4° | 109.5° |
| C65 | C64 | H642 | 108.7° | 109.5° |
| C65 | C64 | H641 | 108.7° | 109.4° |
| C64 | C65 | H652 | 108.8° | 109.5° |
| C64 | C65 | H651 | 108.8° | 109.4° |
| C64 | C63 | C62 | 112.2° | 109.5° |
| C64 | C63 | H631 | 108.8° | 109.5° |
| C64 | C63 | H632 | 108.8° | 109.4° |
| C63 | C64 | H642 | 108.8° | 109.5° |
| C63 | C64 | H641 | 108.7° | 109.5° |
| C63 | C62 | C61 | 113.6° | 109.5° |
| C63 | C62 | H622 | 108.4° | 109.5° |
| C63 | C62 | H621 | 108.4° | 109.5° |
| C62 | C63 | H631 | 108.8° | 109.5° |
| C62 | C63 | H632 | 108.8° | 109.5° |
| C62 | C61 | C60 | 113.3° | 109.5° |
| C62 | C61 | H612 | 108.5° | 109.5° |
| C62 | C61 | H611 | 108.5° | 109.5° |
| C61 | C62 | H622 | 108.4° | 109.5° |
| C61 | C62 | H621 | 108.4° | 109.4° |
| C47 | C46 | C45 | 112.5° | 109.5° |
| C47 | C46 | H462 | 108.7° | 109.5° |
| C47 | C46 | H461 | 108.7° | 109.5° |
| C46 | C47 | H471 | 109.5° | 109.5° |
| C46 | C47 | H473 | 109.5° | 109.5° |
| C46 | C47 | H472 | 109.5° | 109.4° |
| C42 | C43 | C44 | 112.6° | 109.5° |
| C43 | C42 | C41 | 113.3° | 109.4° |
| C43 | C42 | H421 | 108.5° | 109.5° |
| C43 | C42 | H422 | 108.5° | 109.5° |
| C42 | C43 | H432 | 108.7° | 109.5° |
| C42 | C43 | H431 | 108.7° | 109.5° |
| C43 | C44 | C45 | 112.5° | 109.5° |
| C44 | C43 | H432 | 108.7° | 109.5° |
| C44 | C43 | H431 | 108.7° | 109.5° |
| C43 | C44 | H441 | 108.7° | 109.4° |
| C43 | C44 | H442 | 108.7° | 109.5° |
| C42 | C41 | C40 | 111.9° | 109.4° |
| C42 | C41 | H412 | 108.9° | 109.5° |
| C42 | C41 | H411 | 108.8° | 109.4° |
| C41 | C42 | H421 | 108.5° | 109.5° |
| C41 | C42 | H422 | 108.5° | 109.5° |
| C44 | C45 | C46 | 112.8° | 109.5° |
| C45 | C44 | H441 | 108.7° | 109.5° |
| C45 | C44 | H442 | 108.7° | 109.5° |
| C44 | C45 | H451 | 108.6° | 109.5° |
| C44 | C45 | H452 | 108.6° | 109.5° |
| C41 | C40 | C39 | 108.4° | 109.4° |
| C41 | C40 | H401 | 109.7° | 109.5° |
| C41 | C40 | H402 | 109.7° | 109.5° |
| C40 | C41 | H412 | 108.9° | 109.5° |
| C40 | C41 | H411 | 108.9° | 109.5° |
| C46 | C45 | H451 | 108.6° | 109.5° |
| C46 | C45 | H452 | 108.6° | 109.5° |
| C45 | C46 | H462 | 108.7° | 109.4° |
| C45 | C46 | H461 | 108.7° | 109.5° |
| C61 | C60 | C59 | 110.1° | 109.5° |
| C61 | C60 | H602 | 109.3° | 109.5° |
| C61 | C60 | H601 | 109.3° | 109.4° |
| C60 | C61 | H612 | 108.5° | 109.5° |
| C60 | C61 | H611 | 108.5° | 109.4° |
| C60 | C59 | C58 | 154.7° | 120.0° |
| C60 | C59 | H591 | 102.6° | 120.0° |
| C59 | C60 | H602 | 109.3° | 109.5° |
| C59 | C60 | H601 | 109.3° | 109.5° |
| C40 | C39 | C38 | 122.9° | 120.0° |
| C40 | C39 | H391 | 118.6° | 120.0° |
| C39 | C40 | H401 | 109.8° | 109.5° |
| C39 | C40 | H402 | 109.7° | 109.5° |
| C39 | C38 | C37 | 130.6° | 120.1° |
| C39 | C38 | H381 | 114.7° | 120.0° |
| C38 | C39 | H391 | 118.5° | 120.0° |
| C59 | C58 | C57 | 120.9° | 120.0° |
| C59 | C58 | H581 | 119.5° | 120.0° |
| C58 | C59 | H591 | 102.7° | 120.0° |
| C58 | C57 | C56 | 109.0° | 109.5° |
| C58 | C57 | H571 | 109.6° | 109.4° |
| C58 | C57 | H572 | 109.6° | 109.4° |
| C57 | C58 | H581 | 119.6° | 120.0° |
| C57 | C56 | C55 | 113.7° | 109.5° |
| C57 | C56 | H562 | 108.4° | 109.5° |
| C57 | C56 | H561 | 108.4° | 109.5° |
| C56 | C57 | H571 | 109.6° | 109.5° |
| C56 | C57 | H572 | 109.6° | 109.5° |
| C38 | C37 | C36 | 108.6° | 109.5° |
| C38 | C37 | H371 | 109.7° | 109.4° |
| C38 | C37 | H372 | 109.7° | 109.5° |
| C37 | C38 | H381 | 114.7° | 119.9° |
| C37 | C36 | C35 | 111.4° | 109.4° |
| C37 | C36 | H362 | 109.0° | 109.4° |
| C37 | C36 | H361 | 109.0° | 109.5° |
| C36 | C37 | H371 | 109.7° | 109.5° |
| C36 | C37 | H372 | 109.7° | 109.5° |
| C56 | C55 | C54 | 110.9° | 109.5° |
| C56 | C55 | H552 | 109.1° | 109.5° |
| C56 | C55 | H551 | 109.1° | 109.5° |
| C55 | C56 | H562 | 108.4° | 109.5° |
| C55 | C56 | H561 | 108.4° | 109.4° |
| C36 | C35 | C34 | 113.4° | 109.4° |
| C36 | C35 | H352 | 108.5° | 109.5° |
| C36 | C35 | H351 | 108.5° | 109.5° |
| C35 | C36 | H362 | 109.0° | 109.6° |
| C35 | C36 | H361 | 109.0° | 109.5° |
| C35 | C34 | C33 | 112.5° | 109.5° |
| C35 | C34 | H341 | 108.7° | 109.5° |
| C35 | C34 | H342 | 108.7° | 109.5° |
| C34 | C35 | H352 | 108.5° | 109.5° |
| C34 | C35 | H351 | 108.5° | 109.5° |
| C55 | C54 | C53 | 114.2° | 109.5° |
| C55 | C54 | H542 | 108.3° | 109.5° |
| C55 | C54 | H541 | 108.3° | 109.4° |
| C54 | C55 | H552 | 109.1° | 109.5° |
| C54 | C55 | H551 | 109.1° | 109.4° |
| C34 | C33 | C32 | 112.9° | 109.5° |
| C34 | C33 | H331 | 108.6° | 109.5° |
| C34 | C33 | H332 | 108.6° | 109.5° |
| C33 | C34 | H341 | 108.7° | 109.5° |
| C33 | C34 | H342 | 108.7° | 109.5° |
| C33 | C32 | C31 | 113.2° | 109.5° |
| C33 | C32 | H321 | 108.6° | 109.5° |
| C33 | C32 | H322 | 108.5° | 109.5° |
| C32 | C33 | H331 | 108.6° | 109.5° |
| C32 | C33 | H332 | 108.6° | 109.5° |
| C54 | C53 | C52 | 111.6° | 109.5° |
| C54 | C53 | H531 | 108.9° | 109.5° |
| C54 | C53 | H532 | 109.0° | 109.4° |
| C53 | C54 | H542 | 108.3° | 109.5° |
| C53 | C54 | H541 | 108.3° | 109.5° |
| C53 | C52 | C51 | 114.2° | 109.5° |
| C53 | C52 | H522 | 108.3° | 109.5° |
| C53 | C52 | H521 | 108.3° | 109.5° |
| C52 | C53 | H531 | 109.0° | 109.5° |
| C52 | C53 | H532 | 108.9° | 109.5° |
| C32 | C31 | C29 | 112.7° | 109.5° |
| C32 | C31 | H311 | 108.7° | 109.5° |
| C32 | C31 | H312 | 108.7° | 109.5° |
| C31 | C32 | H321 | 108.5° | 109.5° |
| C31 | C32 | H322 | 108.5° | 109.5° |
| C52 | C51 | C49 | 112.3° | 109.4° |
| C52 | C51 | H512 | 108.8° | 109.4° |
| C52 | C51 | H511 | 108.8° | 109.5° |
| C51 | C52 | H522 | 108.3° | 109.4° |
| C51 | C52 | H521 | 108.3° | 109.5° |
| C51 | C49 | O48 | 120.8° | 119.9° |
| C51 | C49 | O50 | 119.5° | 120.0° |
| C49 | C51 | H512 | 108.8° | 109.5° |
| C49 | C51 | H511 | 108.8° | 109.5° |
| C31 | C29 | O30 | 120.2° | 120.0° |
| C31 | C29 | O28 | 119.2° | 120.0° |
| C29 | C31 | H311 | 108.7° | 109.5° |
| C29 | C31 | H312 | 108.7° | 109.5° |
| O48 | C49 | O50 | 119.7° | 120.0° |
| C49 | O48 | C01 | 115.5° | 117.0° |
| O30 | C29 | O28 | 120.6° | 120.0° |
| C29 | O28 | C02 | 117.1° | 117.0° |
| O48 | C01 | C02 | 108.1° | 109.4° |
| O48 | C01 | H012 | 109.8° | 109.5° |
| O48 | C01 | H011 | 109.8° | 109.5° |
| C01 | C02 | O28 | 111.9° | 109.5° |
| C01 | C02 | C03 | 111.6° | 109.5° |
| C01 | C02 | H021 | 107.6° | 109.4° |
| C02 | C01 | H012 | 109.8° | 109.5° |
| C02 | C01 | H011 | 109.9° | 109.4° |
| O28 | C02 | C03 | 108.6° | 109.5° |
| O28 | C02 | H021 | 109.3° | 109.5° |
| C02 | C03 | O04 | 107.8° | 109.4° |
| C03 | C02 | H021 | 107.7° | 109.5° |
| C02 | C03 | H031 | 109.9° | 109.5° |
| C02 | C03 | H032 | 109.9° | 109.4° |
| C03 | O04 | P05 | 119.3° | 123.0° |
| O04 | C03 | H031 | 109.9° | 109.5° |
| O04 | C03 | H032 | 109.9° | 109.4° |
| O04 | P05 | O08 | 110.4° | 109.5° |
| O04 | P05 | O06 | 109.1° | 109.5° |
| O04 | P05 | O07 | 109.2° | 109.5° |
| O11 | C10 | C09 | 108.6° | 109.4° |
| O11 | C10 | C12 | 109.0° | 109.5° |
| O11 | C10 | H101 | 110.1° | 109.6° |
| C10 | O11 | H111 | 109.5° | 113.9° |
| O27 | P24 | O26 | 109.2° | 109.5° |
| O27 | P24 | O23 | 109.3° | 109.4° |
| O27 | P24 | O25 | 109.3° | 109.5° |
| O26 | P24 | O23 | 110.2° | 109.5° |
| O26 | P24 | O25 | 109.3° | 109.5° |
| P24 | O26 | H7 | 109.5° | 114.0° |
| O08 | P05 | O06 | 109.6° | 109.4° |
| O08 | P05 | O07 | 109.5° | 109.5° |
| P05 | O08 | C09 | 119.3° | 123.0° |
| O06 | P05 | O07 | 109.1° | 109.5° |
| P05 | O07 | H4 | 109.5° | 114.0° |
| O08 | C09 | C10 | 108.6° | 109.5° |
| O08 | C09 | C16 | 109.5° | 109.5° |
| O08 | C09 | H091 | 109.9° | 109.5° |
| O23 | P24 | O25 | 109.5° | 109.5° |
| P24 | O23 | C12 | 118.8° | 123.0° |
| P24 | O25 | H1 | 109.5° | 114.0° |
| C09 | C10 | C12 | 112.1° | 109.4° |
| C10 | C09 | C16 | 112.3° | 109.5° |
| C09 | C10 | H101 | 108.5° | 109.5° |
| C10 | C09 | H091 | 108.3° | 109.5° |
| C10 | C12 | O23 | 109.4° | 109.5° |
| C10 | C12 | C13 | 111.2° | 109.5° |
| C12 | C10 | H101 | 108.5° | 109.5° |
| C10 | C12 | H121 | 108.4° | 109.5° |
| O23 | C12 | C13 | 109.3° | 109.4° |
| O23 | C12 | H121 | 110.1° | 109.4° |
| C09 | C16 | O17 | 109.0° | 109.5° |
| C09 | C16 | C15 | 112.1° | 109.5° |
| C16 | C09 | H091 | 108.3° | 109.5° |
| C09 | C16 | H161 | 108.4° | 109.4° |
| C12 | C13 | C15 | 111.0° | 109.5° |
| C12 | C13 | O14 | 109.3° | 109.5° |
| C13 | C12 | H121 | 108.5° | 109.5° |
| C12 | C13 | H131 | 108.5° | 109.5° |
| O17 | C16 | C15 | 108.9° | 109.5° |
| O17 | C16 | H161 | 110.1° | 109.5° |
| C16 | O17 | H171 | 109.5° | 114.0° |
| C16 | C15 | C13 | 111.5° | 109.4° |
| C16 | C15 | O18 | 109.6° | 109.5° |
| C16 | C15 | H151 | 108.3° | 109.5° |
| C15 | C16 | H161 | 108.4° | 109.5° |
| C15 | C13 | O14 | 109.5° | 109.5° |
| C13 | C15 | O18 | 109.1° | 109.4° |
| C13 | C15 | H151 | 108.4° | 109.5° |
| C15 | C13 | H131 | 108.5° | 109.5° |
| O14 | C13 | H131 | 110.1° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C15 | O18 | P19 | 118.4° | 123.0° |
| O18 | C15 | H151 | 110.1° | 109.5° |
| O18 | P19 | O20 | 109.7° | 109.5° |
| O18 | P19 | O22 | 109.4° | 109.5° |
| O18 | P19 | O21 | 109.6° | 109.5° |
| O20 | P19 | O22 | 109.2° | 109.5° |
| O20 | P19 | O21 | 109.5° | 109.5° |
| O22 | P19 | O21 | 109.5° | 109.5° |
| P19 | O22 | H6 | 109.5° | 114.0° |
| P19 | O21 | H5 | 109.5° | 114.0° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.4° | 109.4° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.4° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H352 | C35 | H351 | 109.5° | 109.5° |
| H362 | C36 | H361 | 109.4° | 109.5° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H432 | C43 | H431 | 109.5° | 109.4° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.4° |
| H462 | C46 | H461 | 109.4° | 109.5° |
| H471 | C47 | H473 | 109.5° | 109.5° |
| H471 | C47 | H472 | 109.5° | 109.4° |
| H473 | C47 | H472 | 109.5° | 109.5° |
| H512 | C51 | H511 | 109.4° | 109.5° |
| H522 | C52 | H521 | 109.5° | 109.5° |
| H531 | C53 | H532 | 109.5° | 109.5° |
| H542 | C54 | H541 | 109.5° | 109.4° |
| H552 | C55 | H551 | 109.5° | 109.5° |
| H562 | C56 | H561 | 109.5° | 109.4° |
| H571 | C57 | H572 | 109.5° | 109.5° |
| H602 | C60 | H601 | 109.5° | 109.5° |
| H612 | C61 | H611 | 109.5° | 109.5° |
| H622 | C62 | H621 | 109.5° | 109.5° |
| H631 | C63 | H632 | 109.5° | 109.5° |
| H642 | C64 | H641 | 109.4° | 109.5° |
| H652 | C65 | H651 | 109.4° | 109.5° |
| H661 | C66 | H662 | 109.5° | 109.5° |
| H673 | C67 | H672 | 109.4° | 109.4° |
| H673 | C67 | H671 | 109.5° | 109.5° |
| H672 | C67 | H671 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C67 | C66 | C65 | H661 | 120.4° | 120.0° |
| C67 | C66 | C65 | H662 | 120.4° | 120.0° |
| C67 | C66 | C65 | C64 | 177.8° | 180.0° |
| C67 | C66 | C65 | H652 | 57.4° | 60.0° |
| C67 | C66 | C65 | H651 | 61.8° | 60.0° |
| C67 | C66 | H661 | H662 | 118.6° | 120.0° |
| C66 | C67 | H673 | H672 | 120.0° | 120.0° |
| C66 | C67 | H673 | H671 | 120.0° | 120.0° |
| C66 | C67 | H672 | H671 | 120.0° | 120.0° |
| C66 | C65 | C64 | H652 | 120.4° | 120.1° |
| C66 | C65 | C64 | H651 | 120.4° | 120.0° |
| C66 | C65 | C64 | C63 | 153.2° | 180.0° |
| C66 | C65 | C64 | H642 | 32.8° | 59.9° |
| C66 | C65 | C64 | H641 | 86.3° | 60.0° |
| C66 | C65 | H652 | H651 | 118.8° | 120.0° |
| C65 | C66 | H661 | H662 | 118.7° | 119.9° |
| C65 | C66 | C67 | H673 | 180.0° | 60.0° |
| C65 | C66 | C67 | H672 | 60.0° | 180.0° |
| C65 | C66 | C67 | H671 | 60.0° | 60.0° |
| C65 | C64 | C63 | H642 | 120.4° | 120.1° |
| C65 | C64 | C63 | H641 | 120.5° | 119.9° |
| C65 | C64 | C63 | C62 | 129.9° | 180.0° |
| C65 | C64 | C63 | H631 | 9.4° | 59.9° |
| C65 | C64 | C63 | H632 | 109.7° | 60.0° |
| C65 | C64 | H642 | H641 | 118.7° | 120.0° |
| C64 | C65 | H652 | H651 | 118.7° | 120.0° |
| C64 | C65 | C66 | H661 | 61.8° | 59.9° |
| C64 | C65 | C66 | H662 | 57.4° | 60.0° |
| C64 | C63 | C62 | H631 | 120.4° | 120.0° |
| C64 | C63 | C62 | H632 | 120.4° | 120.0° |
| C64 | C63 | C62 | C61 | 179.4° | 180.0° |
| C64 | C63 | C62 | H622 | 60.0° | 60.0° |
| C64 | C63 | C62 | H621 | 58.8° | 60.0° |
| C64 | C63 | H631 | H632 | 118.8° | 119.9° |
| C63 | C64 | H642 | H641 | 118.6° | 120.0° |
| C63 | C64 | C65 | H652 | 86.4° | 59.9° |
| C63 | C64 | C65 | H651 | 32.8° | 60.0° |
| C63 | C62 | C61 | H622 | 120.6° | 120.0° |
| C63 | C62 | C61 | H621 | 120.6° | 120.0° |
| C63 | C62 | C61 | C60 | 39.3° | 180.0° |
| C63 | C62 | C61 | H612 | 159.9° | 60.0° |
| C63 | C62 | C61 | H611 | 81.2° | 60.0° |
| C63 | C62 | H622 | H621 | 118.1° | 120.0° |
| C62 | C63 | H631 | H632 | 118.8° | 120.0° |
| C62 | C63 | C64 | H642 | 109.7° | 60.0° |
| C62 | C63 | C64 | H641 | 9.4° | 60.0° |
| C62 | C61 | C60 | H612 | 120.5° | 120.1° |
| C62 | C61 | C60 | H611 | 120.6° | 120.0° |
| C62 | C61 | C60 | C59 | 153.7° | 180.0° |
| C62 | C61 | C60 | H602 | 86.2° | 59.9° |
| C62 | C61 | C60 | H601 | 33.6° | 60.0° |
| C62 | C61 | H612 | H611 | 118.3° | 120.0° |
| C61 | C62 | H622 | H621 | 118.1° | 119.9° |
| C61 | C62 | C63 | H631 | 59.0° | 60.0° |
| C61 | C62 | C63 | H632 | 60.2° | 60.0° |
| C47 | C46 | C45 | C44 | 123.7° | 180.0° |
| C47 | C46 | C45 | H462 | 120.5° | 120.0° |
| C47 | C46 | C45 | H461 | 120.5° | 120.0° |
| C47 | C46 | C45 | H451 | 3.3° | 60.0° |
| C47 | C46 | C45 | H452 | 115.8° | 59.9° |
| C47 | C46 | H462 | H461 | 118.6° | 120.1° |
| C46 | C47 | H471 | H473 | 120.0° | 120.1° |
| C46 | C47 | H471 | H472 | 120.0° | 119.9° |
| C46 | C47 | H473 | H472 | 120.0° | 120.0° |
| C42 | C43 | C44 | H432 | 120.4° | 120.0° |
| C42 | C43 | C44 | H431 | 120.5° | 120.1° |
| C43 | C42 | C41 | H421 | 120.6° | 120.0° |
| C43 | C42 | C41 | H422 | 120.5° | 120.0° |
| C42 | C43 | C44 | C45 | 170.0° | 180.0° |
| C43 | C42 | C41 | C40 | 116.1° | 180.0° |
| C43 | C42 | C41 | H412 | 4.3° | 60.0° |
| C43 | C42 | C41 | H411 | 123.6° | 60.0° |
| C43 | C42 | H421 | H422 | 118.2° | 120.0° |
| C42 | C43 | H432 | H431 | 118.6° | 120.1° |
| C42 | C43 | C44 | H441 | 49.5° | 60.0° |
| C42 | C43 | C44 | H442 | 69.6° | 60.0° |
| C44 | C43 | C42 | C41 | 111.8° | 180.0° |
| C43 | C44 | C45 | H441 | 120.4° | 120.0° |
| C43 | C44 | C45 | H442 | 120.4° | 120.0° |
| C43 | C44 | C45 | C46 | 148.5° | NaN° |
| C44 | C43 | C42 | H421 | 127.7° | 60.0° |
| C44 | C43 | C42 | H422 | 8.8° | 60.0° |
| C44 | C43 | H432 | H431 | 118.6° | 119.9° |
| C43 | C44 | H441 | H442 | 118.6° | 120.0° |
| C43 | C44 | C45 | H451 | 28.0° | 60.0° |
| C43 | C44 | C45 | H452 | 91.1° | 60.0° |
| C42 | C41 | C40 | H412 | 120.4° | 120.0° |
| C42 | C41 | C40 | H411 | 120.3° | 119.9° |
| C42 | C41 | C40 | C39 | 76.2° | 180.0° |
| C42 | C41 | C40 | H401 | 164.0° | 60.0° |
| C42 | C41 | C40 | H402 | 43.6° | 60.1° |
| C42 | C41 | H412 | H411 | 118.9° | 120.0° |
| C41 | C42 | H421 | H422 | 118.2° | 120.0° |
| C41 | C42 | C43 | H432 | 127.8° | 60.0° |
| C41 | C42 | C43 | H431 | 8.7° | 60.0° |
| C44 | C45 | C46 | H451 | 120.5° | 120.0° |
| C44 | C45 | C46 | H452 | 120.5° | 120.1° |
| C45 | C44 | C43 | H432 | 69.6° | 60.0° |
| C45 | C44 | C43 | H431 | 49.5° | 59.9° |
| C45 | C44 | H441 | H442 | 118.6° | 120.0° |
| C44 | C45 | H451 | H452 | 118.5° | 120.1° |
| C44 | C45 | C46 | H462 | 3.2° | 60.0° |
| C44 | C45 | C46 | H461 | 115.8° | 60.0° |
| C41 | C40 | C39 | H401 | 119.8° | 120.0° |
| C41 | C40 | C39 | H402 | 119.8° | 119.9° |
| C41 | C40 | C39 | C38 | 116.3° | 126.3° |
| C41 | C40 | C39 | H391 | 63.7° | 53.7° |
| C41 | C40 | H401 | H402 | 120.5° | 120.0° |
| C40 | C41 | H412 | H411 | 118.9° | 120.0° |
| C40 | C41 | C42 | H421 | 123.3° | 60.0° |
| C40 | C41 | C42 | H422 | 4.5° | 60.1° |
| C46 | C45 | C44 | H441 | 91.1° | 60.0° |
| C46 | C45 | C44 | H442 | 28.0° | 60.0° |
| C46 | C45 | H451 | H452 | 118.5° | 119.9° |
| C45 | C46 | H462 | H461 | 118.6° | 120.0° |
| C45 | C46 | C47 | H471 | 180.0° | 60.0° |
| C45 | C46 | C47 | H473 | 60.0° | 60.0° |
| C45 | C46 | C47 | H472 | 60.0° | 180.0° |
| C61 | C60 | C59 | H602 | 120.1° | 120.1° |
| C61 | C60 | C59 | H601 | 120.1° | 119.9° |
| C61 | C60 | C59 | C58 | 4.1° | 126.3° |
| C61 | C60 | C59 | H591 | 175.9° | 53.7° |
| C61 | C60 | H602 | H601 | 119.7° | 120.0° |
| C60 | C61 | H612 | H611 | 118.3° | 120.0° |
| C60 | C61 | C62 | H622 | 81.2° | 59.9° |
| C60 | C61 | C62 | H621 | 160.0° | 60.0° |
| C60 | C59 | C58 | H591 | 180.0° | 180.0° |
| C60 | C59 | C58 | C57 | 1.0° | 7.6° |
| C60 | C59 | C58 | H581 | 179.0° | 172.5° |
| C59 | C60 | H602 | H601 | 119.7° | 120.0° |
| C59 | C60 | C61 | H612 | 33.2° | 60.0° |
| C59 | C60 | C61 | H611 | 85.7° | 60.0° |
| C40 | C39 | C38 | H391 | 180.0° | 180.0° |
| C40 | C39 | C38 | C37 | 0.2° | 7.5° |
| C40 | C39 | C38 | H381 | 179.8° | 172.5° |
| C39 | C40 | H401 | H402 | 120.5° | 120.0° |
| C39 | C40 | C41 | H412 | 44.2° | 60.0° |
| C39 | C40 | C41 | H411 | 163.5° | 60.1° |
| C39 | C38 | C37 | H381 | 180.0° | 180.0° |
| C39 | C38 | C37 | C36 | 115.3° | 127.6° |
| C39 | C38 | C37 | H371 | 124.9° | 7.7° |
| C39 | C38 | C37 | H372 | 4.6° | 112.3° |
| C38 | C39 | C40 | H401 | 3.5° | 113.7° |
| C38 | C39 | C40 | H402 | 123.9° | 6.4° |
| C59 | C58 | C57 | H581 | 180.0° | 179.9° |
| C59 | C58 | C57 | C56 | 168.3° | 127.6° |
| C59 | C58 | C57 | H571 | 48.4° | 7.6° |
| C59 | C58 | C57 | H572 | 71.7° | 112.4° |
| C58 | C59 | C60 | H602 | 124.2° | 113.7° |
| C58 | C59 | C60 | H601 | 116.0° | 6.3° |
| C58 | C57 | C56 | H571 | 119.9° | 120.0° |
| C58 | C57 | C56 | H572 | 119.9° | 120.0° |
| C58 | C57 | C56 | C55 | 140.3° | 180.0° |
| C58 | C57 | C56 | H562 | 19.7° | 59.9° |
| C58 | C57 | C56 | H561 | 99.1° | 60.0° |
| C58 | C57 | H571 | H572 | 120.2° | 119.9° |
| C57 | C58 | C59 | H591 | 179.0° | 172.4° |
| C57 | C56 | C55 | H562 | 120.6° | 120.1° |
| C57 | C56 | C55 | H561 | 120.6° | 120.0° |
| C57 | C56 | C55 | C54 | 156.3° | 180.0° |
| C57 | C56 | C55 | H552 | 36.1° | 60.0° |
| C57 | C56 | C55 | H551 | 83.5° | 60.0° |
| C57 | C56 | H562 | H561 | 118.1° | 120.0° |
| C56 | C57 | H571 | H572 | 120.2° | 120.0° |
| C56 | C57 | C58 | H581 | 11.6° | 52.3° |
| C38 | C37 | C36 | H371 | 119.8° | 119.9° |
| C38 | C37 | C36 | H372 | 119.9° | 120.1° |
| C38 | C37 | C36 | C35 | 66.5° | 179.9° |
| C38 | C37 | C36 | H362 | 53.8° | 60.0° |
| C38 | C37 | C36 | H361 | 173.2° | 60.0° |
| C38 | C37 | H371 | H372 | 120.4° | 120.0° |
| C37 | C38 | C39 | H391 | 179.8° | 172.4° |
| C37 | C36 | C35 | H362 | 120.3° | 120.0° |
| C37 | C36 | C35 | H361 | 120.3° | 120.0° |
| C37 | C36 | C35 | C34 | 120.2° | 180.0° |
| C37 | C36 | C35 | H352 | 0.4° | 60.0° |
| C37 | C36 | C35 | H351 | 119.2° | 60.0° |
| C37 | C36 | H362 | H361 | 119.1° | 120.0° |
| C36 | C37 | H371 | H372 | 120.4° | 120.0° |
| C36 | C37 | C38 | H381 | 64.7° | 52.4° |
| C56 | C55 | C54 | H552 | 120.2° | 120.1° |
| C56 | C55 | C54 | H551 | 120.2° | 120.0° |
| C56 | C55 | C54 | C53 | 151.0° | 180.0° |
| C56 | C55 | C54 | H542 | 30.4° | 59.9° |
| C56 | C55 | C54 | H541 | 88.3° | 60.0° |
| C56 | C55 | H552 | H551 | 119.4° | 120.0° |
| C55 | C56 | H562 | H561 | 118.1° | 119.9° |
| C55 | C56 | C57 | H571 | 99.8° | 60.0° |
| C55 | C56 | C57 | H572 | 20.4° | 60.0° |
| C36 | C35 | C34 | H352 | 120.6° | 120.0° |
| C36 | C35 | C34 | H351 | 120.6° | 120.0° |
| C36 | C35 | C34 | C33 | 120.8° | 180.0° |
| C36 | C35 | C34 | H341 | 0.3° | 60.0° |
| C36 | C35 | C34 | H342 | 118.8° | 60.0° |
| C36 | C35 | H352 | H351 | 118.2° | 120.0° |
| C35 | C36 | H362 | H361 | 119.1° | 120.1° |
| C35 | C36 | C37 | H371 | 173.7° | 60.1° |
| C35 | C36 | C37 | H372 | 53.4° | 60.0° |
| C35 | C34 | C33 | H341 | 120.4° | 120.0° |
| C35 | C34 | C33 | H342 | 120.5° | 120.0° |
| C35 | C34 | C33 | C32 | 61.2° | 180.0° |
| C35 | C34 | C33 | H331 | 178.3° | 60.0° |
| C35 | C34 | C33 | H332 | 59.3° | 60.0° |
| C35 | C34 | H341 | H342 | 118.6° | 120.0° |
| C34 | C35 | H352 | H351 | 118.2° | 120.0° |
| C34 | C35 | C36 | H362 | 119.5° | 60.0° |
| C34 | C35 | C36 | H361 | 0.1° | 60.1° |
| C55 | C54 | C53 | H542 | 120.7° | 120.1° |
| C55 | C54 | C53 | H541 | 120.7° | 119.9° |
| C55 | C54 | C53 | C52 | 175.4° | 180.0° |
| C55 | C54 | C53 | H531 | 64.3° | 59.9° |
| C55 | C54 | C53 | H532 | 55.1° | 60.0° |
| C55 | C54 | H542 | H541 | 117.9° | 119.9° |
| C54 | C55 | H552 | H551 | 119.3° | 119.9° |
| C54 | C55 | C56 | H562 | 83.1° | 59.9° |
| C54 | C55 | C56 | H561 | 35.7° | 60.0° |
| C34 | C33 | C32 | H331 | 120.5° | 120.0° |
| C34 | C33 | C32 | H332 | 120.5° | 120.0° |
| C34 | C33 | C32 | C31 | 116.5° | 180.0° |
| C34 | C33 | C32 | H321 | 122.9° | 60.0° |
| C34 | C33 | C32 | H322 | 4.0° | 60.0° |
| C34 | C33 | H331 | H332 | 118.4° | 120.0° |
| C33 | C34 | H341 | H342 | 118.6° | 120.0° |
| C33 | C34 | C35 | H352 | 118.6° | 60.0° |
| C33 | C34 | C35 | H351 | 0.2° | 60.0° |
| C33 | C32 | C31 | H321 | 120.6° | 120.0° |
| C33 | C32 | C31 | H322 | 120.5° | 120.0° |
| C33 | C32 | C31 | C29 | 116.4° | 180.0° |
| C33 | C32 | C31 | H311 | 123.1° | 60.0° |
| C33 | C32 | C31 | H312 | 4.1° | 60.0° |
| C33 | C32 | H321 | H322 | 118.3° | 120.0° |
| C32 | C33 | H331 | H332 | 118.4° | 120.0° |
| C32 | C33 | C34 | H341 | 59.3° | 60.0° |
| C32 | C33 | C34 | H342 | 178.3° | 60.0° |
| C54 | C53 | C52 | H531 | 120.3° | 120.0° |
| C54 | C53 | C52 | H532 | 120.3° | 120.0° |
| C54 | C53 | C52 | C51 | 124.1° | 180.0° |
| C54 | C53 | C52 | H522 | 115.2° | 60.0° |
| C54 | C53 | C52 | H521 | 3.4° | 60.0° |
| C54 | C53 | H531 | H532 | 119.0° | 119.9° |
| C53 | C54 | H542 | H541 | 117.8° | 120.0° |
| C53 | C54 | C55 | H552 | 88.8° | 59.9° |
| C53 | C54 | C55 | H551 | 30.8° | 60.0° |
| C53 | C52 | C51 | H522 | 120.7° | 120.0° |
| C53 | C52 | C51 | H521 | 120.7° | 120.0° |
| C53 | C52 | C51 | C49 | 164.6° | 180.0° |
| C53 | C52 | C51 | H512 | 74.9° | 60.0° |
| C53 | C52 | C51 | H511 | 44.2° | 60.0° |
| C53 | C52 | H522 | H521 | 117.8° | 120.0° |
| C52 | C53 | H531 | H532 | 119.0° | 120.0° |
| C52 | C53 | C54 | H542 | 54.7° | 59.9° |
| C52 | C53 | C54 | H541 | 63.9° | 60.0° |
| C32 | C31 | C29 | H311 | 120.5° | 120.0° |
| C32 | C31 | C29 | H312 | 120.5° | 120.1° |
| C32 | C31 | C29 | O30 | 95.2° | 0.0° |
| C32 | C31 | C29 | O28 | 85.4° | 180.0° |
| C32 | C31 | H311 | H312 | 118.5° | 120.0° |
| C31 | C32 | H321 | H322 | 118.3° | 120.0° |
| C31 | C32 | C33 | H331 | 4.0° | 60.0° |
| C31 | C32 | C33 | H332 | 122.9° | 60.0° |
| C52 | C51 | C49 | H512 | 120.4° | 120.0° |
| C52 | C51 | C49 | H511 | 120.4° | 120.0° |
| C52 | C51 | C49 | O48 | 47.7° | 180.0° |
| C52 | C51 | C49 | O50 | 131.8° | 0.0° |
| C52 | C51 | H512 | H511 | 118.7° | 120.0° |
| C51 | C52 | H522 | H521 | 117.8° | 120.0° |
| C51 | C52 | C53 | H531 | 3.8° | 60.0° |
| C51 | C52 | C53 | H532 | 115.6° | 60.0° |
| C51 | C49 | O48 | O50 | 179.6° | 179.9° |
| C51 | C49 | O48 | C01 | 100.0° | 180.0° |
| C49 | C51 | H512 | H511 | 118.7° | 120.1° |
| C49 | C51 | C52 | H522 | 44.0° | 60.0° |
| C49 | C51 | C52 | H521 | 74.6° | 60.0° |
| C31 | C29 | O30 | O28 | 179.3° | 180.0° |
| C31 | C29 | O28 | C02 | 146.2° | 180.0° |
| C29 | C31 | H311 | H312 | 118.5° | 120.0° |
| C29 | C31 | C32 | H321 | 4.2° | 60.0° |
| C29 | C31 | C32 | H322 | 123.1° | 60.0° |
| C49 | O48 | C01 | C02 | 147.0° | 180.0° |
| C49 | O48 | C01 | H012 | 93.2° | 60.0° |
| C49 | O48 | C01 | H011 | 27.2° | 60.0° |
| O48 | C49 | C51 | H512 | 72.7° | 60.1° |
| O48 | C49 | C51 | H511 | 168.2° | 60.0° |
| O50 | C49 | O48 | C01 | 80.4° | 0.0° |
| O50 | C49 | C51 | H512 | 107.7° | 120.0° |
| O50 | C49 | C51 | H511 | 11.4° | 119.9° |
| O30 | C29 | O28 | C02 | 34.5° | 0.0° |
| O30 | C29 | C31 | H311 | 144.3° | 120.0° |
| O30 | C29 | C31 | H312 | 25.2° | 120.0° |
| C29 | O28 | C02 | C01 | 43.5° | 150.0° |
| C29 | O28 | C02 | C03 | 80.2° | 90.0° |
| C29 | O28 | C02 | H021 | 162.5° | 30.0° |
| O28 | C29 | C31 | H311 | 35.1° | 60.0° |
| O28 | C29 | C31 | H312 | 154.1° | 60.0° |
| O48 | C01 | C02 | H012 | 119.8° | 120.0° |
| O48 | C01 | C02 | H011 | 119.8° | 120.0° |
| O48 | C01 | C02 | O28 | 138.3° | 65.0° |
| O48 | C01 | C02 | C03 | 99.8° | 55.0° |
| O48 | C01 | C02 | H021 | 18.1° | 175.0° |
| O48 | C01 | H012 | H011 | 120.6° | 120.0° |
| C01 | C02 | O28 | C03 | 123.7° | 120.0° |
| C01 | C02 | O28 | H021 | 119.1° | 120.0° |
| C01 | C02 | C03 | H021 | 117.8° | 119.9° |
| C01 | C02 | C03 | O04 | 113.7° | 55.1° |
| C01 | C02 | C03 | H031 | 126.6° | 65.0° |
| C01 | C02 | C03 | H032 | 6.1° | 175.0° |
| C02 | C01 | H012 | H011 | 120.7° | 120.0° |
| O28 | C02 | C03 | H021 | 118.3° | 120.0° |
| O28 | C02 | C03 | O04 | 122.4° | 65.0° |
| O28 | C02 | C03 | H031 | 2.7° | 175.0° |
| O28 | C02 | C03 | H032 | 117.8° | 55.0° |
| O28 | C02 | C01 | H012 | 18.5° | 55.0° |
| O28 | C02 | C01 | H011 | 102.0° | 175.0° |
| C02 | C03 | O04 | H031 | 119.8° | 120.1° |
| C02 | C03 | O04 | H032 | 119.7° | 119.9° |
| C02 | C03 | O04 | P05 | 136.4° | 180.0° |
| C02 | C03 | H031 | H032 | 120.8° | 120.0° |
| C03 | C02 | C01 | H012 | 140.5° | 175.0° |
| C03 | C02 | C01 | H011 | 20.0° | 65.0° |
| C03 | O04 | P05 | O08 | 61.2° | 175.0° |
| C03 | O04 | P05 | O06 | 59.2° | 55.0° |
| C03 | O04 | P05 | O07 | 178.4° | 65.0° |
| O04 | C03 | C02 | H021 | 4.1° | 175.0° |
| O04 | C03 | H031 | H032 | 120.8° | 120.0° |
| O04 | P05 | O08 | O06 | 120.2° | 120.0° |
| O04 | P05 | O08 | O07 | 120.2° | 120.0° |
| O04 | P05 | O06 | O07 | 119.2° | 120.0° |
| O04 | P05 | O08 | C09 | 95.2° | 175.0° |
| P05 | O04 | C03 | H031 | 16.7° | 60.0° |
| P05 | O04 | C03 | H032 | 103.8° | 60.0° |
| O04 | P05 | O07 | H4 | 119.2° | 60.0° |
| O11 | C10 | C09 | O08 | 66.5° | 60.0° |
| O11 | C10 | C09 | C12 | 120.5° | 120.0° |
| O11 | C10 | C09 | H101 | 119.7° | 120.1° |
| O11 | C10 | C12 | H101 | 119.9° | 120.1° |
| O11 | C10 | C12 | O23 | 64.5° | 60.1° |
| O11 | C10 | C09 | C16 | 172.3° | 180.0° |
| O11 | C10 | C12 | C13 | 174.6° | 180.0° |
| O11 | C10 | C12 | H121 | 55.5° | 59.9° |
| O11 | C10 | C09 | H091 | 52.8° | 60.0° |
| O27 | P24 | O26 | O23 | 120.1° | 120.0° |
| O27 | P24 | O26 | O25 | 119.5° | 120.0° |
| O27 | P24 | O23 | O25 | 119.7° | 119.9° |
| O27 | P24 | O23 | C12 | 145.5° | 54.9° |
| O27 | P24 | O25 | H1 | 0.0° | 179.9° |
| O27 | P24 | O26 | H7 | 0.0° | 60.0° |
| O26 | P24 | O23 | O25 | 120.3° | 120.0° |
| O26 | P24 | O23 | C12 | 25.6° | 175.0° |
| O26 | P24 | O25 | H1 | 119.4° | 60.1° |
| O08 | P05 | O06 | O07 | 119.9° | 120.0° |
| P05 | O08 | C09 | C10 | 157.7° | 120.0° |
| P05 | O08 | C09 | C16 | 79.3° | 120.0° |
| P05 | O08 | C09 | H091 | 39.5° | 0.0° |
| O08 | P05 | O07 | H4 | 119.9° | 60.0° |
| O06 | P05 | O08 | C09 | 144.6° | 55.0° |
| O06 | P05 | O07 | H4 | 0.0° | 180.0° |
| O07 | P05 | O08 | C09 | 25.0° | 65.0° |
| O08 | C09 | C10 | C16 | 121.3° | 120.0° |
| O08 | C09 | C10 | H091 | 119.3° | 120.0° |
| O08 | C09 | C10 | C12 | 173.0° | 180.0° |
| O08 | C09 | C16 | H091 | 119.8° | 120.0° |
| O08 | C09 | C16 | O17 | 51.5° | 60.0° |
| O08 | C09 | C16 | C15 | 172.1° | 180.0° |
| O08 | C09 | C10 | H101 | 53.3° | 60.0° |
| O08 | C09 | C16 | H161 | 68.3° | 60.0° |
| P24 | O23 | C12 | C10 | 135.2° | 120.0° |
| P24 | O23 | C12 | C13 | 102.8° | 120.0° |
| P24 | O23 | C12 | H121 | 16.2° | 0.0° |
| O23 | P24 | O25 | H1 | 119.7° | 60.0° |
| O23 | P24 | O26 | H7 | 120.1° | 180.0° |
| O25 | P24 | O23 | C12 | 94.7° | 65.0° |
| O25 | P24 | O26 | H7 | 119.5° | 60.0° |
| C09 | C10 | C12 | H101 | 119.8° | 120.0° |
| C09 | C10 | C12 | O23 | 175.2° | 180.0° |
| C10 | C09 | C16 | H091 | 119.5° | 120.0° |
| C09 | C10 | C12 | C13 | 54.4° | 60.0° |
| C10 | C09 | C16 | O17 | 69.3° | 60.0° |
| C10 | C09 | C16 | C15 | 51.4° | 60.0° |
| C09 | C10 | C12 | H121 | 64.8° | 60.0° |
| C10 | C09 | C16 | H161 | 170.9° | 180.0° |
| C09 | C10 | O11 | H111 | 180.0° | 180.0° |
| C10 | C12 | O23 | C13 | 122.0° | 120.0° |
| C10 | C12 | O23 | H121 | 119.0° | 120.0° |
| C12 | C10 | C09 | C16 | 51.8° | 60.0° |
| C10 | C12 | C13 | H121 | 119.1° | 120.1° |
| C10 | C12 | C13 | C15 | 56.6° | 60.0° |
| C10 | C12 | C13 | O14 | 177.4° | 180.0° |
| C12 | C10 | C09 | H091 | 67.7° | 60.0° |
| C10 | C12 | C13 | H131 | 62.6° | 60.0° |
| C12 | C10 | O11 | H111 | 57.6° | 60.1° |
| O23 | C12 | C13 | H121 | 120.0° | 119.9° |
| O23 | C12 | C13 | C15 | 177.5° | 180.0° |
| O23 | C12 | C13 | O14 | 61.7° | 60.0° |
| O23 | C12 | C10 | H101 | 55.4° | 60.0° |
| O23 | C12 | C13 | H131 | 58.3° | 60.0° |
| C09 | C16 | O17 | C15 | 122.6° | 120.0° |
| C09 | C16 | O17 | H161 | 118.7° | 120.0° |
| C09 | C16 | C15 | H161 | 119.5° | 120.0° |
| C09 | C16 | C15 | C13 | 53.7° | 60.0° |
| C09 | C16 | C15 | O18 | 174.6° | 180.0° |
| C16 | C09 | C10 | H101 | 68.0° | 59.9° |
| C09 | C16 | C15 | H151 | 65.4° | 60.0° |
| C09 | C16 | O17 | H171 | 180.0° | 180.0° |
| C12 | C13 | C15 | C16 | 56.3° | 60.0° |
| C12 | C13 | C15 | O14 | 120.7° | 120.0° |
| C12 | C13 | C15 | H131 | 119.1° | 120.0° |
| C12 | C13 | O14 | H131 | 119.1° | 120.0° |
| C12 | C13 | C15 | O18 | 177.4° | 180.0° |
| C13 | C12 | C10 | H101 | 65.4° | 59.9° |
| C12 | C13 | C15 | H151 | 62.8° | 60.0° |
| C12 | C13 | O14 | H141 | 180.0° | 180.0° |
| O17 | C16 | C15 | H161 | 119.8° | 120.0° |
| O17 | C16 | C15 | C13 | 66.9° | 60.0° |
| O17 | C16 | C15 | O18 | 53.9° | 59.9° |
| O17 | C16 | C15 | H151 | 174.0° | 180.0° |
| O17 | C16 | C09 | H091 | 171.3° | 180.0° |
| C16 | C15 | C13 | O18 | 121.1° | 120.0° |
| C16 | C15 | C13 | H151 | 119.1° | 120.0° |
| C16 | C15 | C13 | O14 | 177.0° | 180.0° |
| C16 | C15 | O18 | H151 | 119.0° | 120.0° |
| C16 | C15 | O18 | P19 | 137.0° | 120.0° |
| C15 | C16 | C09 | H091 | 68.1° | 60.0° |
| C16 | C15 | C13 | H131 | 62.8° | 60.0° |
| C15 | C16 | O17 | H171 | 57.4° | 60.0° |
| C15 | C13 | O14 | H131 | 119.2° | 120.0° |
| C13 | C15 | O18 | H151 | 118.8° | 120.0° |
| C13 | C15 | O18 | P19 | 100.8° | 120.1° |
| C15 | C13 | C12 | H121 | 62.5° | 60.0° |
| C13 | C15 | C16 | H161 | 173.3° | 180.0° |
| C15 | C13 | O14 | H141 | 58.3° | 60.0° |
| O14 | C13 | C15 | O18 | 61.8° | 60.0° |
| O14 | C13 | C12 | H121 | 58.3° | 60.0° |
| O14 | C13 | C15 | H151 | 58.0° | 60.0° |
| C15 | O18 | P19 | O20 | 49.8° | 55.0° |
| C15 | O18 | P19 | O22 | 70.0° | 65.0° |
| C15 | O18 | P19 | O21 | 170.0° | 175.0° |
| O18 | C15 | C16 | H161 | 65.9° | 60.1° |
| O18 | C15 | C13 | H131 | 58.3° | 60.0° |
| O18 | P19 | O20 | O22 | 119.9° | 120.0° |
| O18 | P19 | O20 | O21 | 120.3° | 120.0° |
| O18 | P19 | O22 | O21 | 120.1° | 120.0° |
| P19 | O18 | C15 | H151 | 18.0° | 0.0° |
| O18 | P19 | O21 | H5 | 120.4° | 180.0° |
| O18 | P19 | O22 | H6 | 120.1° | 60.0° |
| O20 | P19 | O22 | O21 | 119.8° | 120.0° |
| O20 | P19 | O21 | H5 | 0.0° | 60.0° |
| O20 | P19 | O22 | H6 | 0.0° | 180.0° |
| O22 | P19 | O21 | H5 | 119.6° | 60.0° |
| O21 | P19 | O22 | H6 | 119.8° | 60.0° |
| H101 | C10 | C12 | H121 | 175.4° | 180.0° |
| H101 | C10 | C09 | H091 | 172.5° | 180.0° |
| H101 | C10 | O11 | H111 | 61.3° | 60.0° |
| H121 | C12 | C13 | H131 | 178.3° | 179.9° |
| H151 | C15 | C16 | H161 | 54.2° | 59.9° |
| H151 | C15 | C13 | H131 | 178.1° | 180.0° |
| H021 | C02 | C03 | H031 | 115.6° | 54.9° |
| H021 | C02 | C03 | H032 | 123.9° | 65.1° |
| H021 | C02 | C01 | H012 | 101.6° | 65.0° |
| H021 | C02 | C01 | H011 | 137.9° | 55.0° |
| H091 | C09 | C16 | H161 | 51.4° | 60.0° |
| H161 | C16 | O17 | H171 | 61.2° | 60.0° |
| H131 | C13 | O14 | H141 | 60.9° | 60.0° |
| H311 | C31 | C32 | H321 | 116.3° | 180.0° |
| H311 | C31 | C32 | H322 | 2.6° | 60.0° |
| H312 | C31 | C32 | H321 | 124.7° | 60.0° |
| H312 | C31 | C32 | H322 | 116.4° | 180.0° |
| H321 | C32 | C33 | H331 | 116.6° | 180.0° |
| H321 | C32 | C33 | H332 | 2.4° | 60.0° |
| H322 | C32 | C33 | H331 | 124.5° | 60.0° |
| H322 | C32 | C33 | H332 | 116.5° | 180.0° |
| H331 | C33 | C34 | H341 | 61.3° | 180.0° |
| H331 | C33 | C34 | H342 | 57.8° | 60.0° |
| H332 | C33 | C34 | H341 | 179.8° | 60.0° |
| H332 | C33 | C34 | H342 | 61.1° | 180.0° |
| H341 | C34 | C35 | H352 | 120.9° | 180.0° |
| H341 | C34 | C35 | H351 | 120.2° | 60.0° |
| H342 | C34 | C35 | H352 | 1.9° | 60.0° |
| H342 | C34 | C35 | H351 | 120.7° | 180.0° |
| H352 | C35 | C36 | H362 | 119.9° | 180.0° |
| H352 | C35 | C36 | H361 | 120.7° | 59.9° |
| H351 | C35 | C36 | H362 | 1.1° | 60.0° |
| H351 | C35 | C36 | H361 | 120.5° | 180.0° |
| H362 | C36 | C37 | H371 | 66.0° | 179.9° |
| H362 | C36 | C37 | H372 | 173.7° | 60.1° |
| H361 | C36 | C37 | H371 | 53.3° | 59.9° |
| H361 | C36 | C37 | H372 | 66.9° | 180.0° |
| H371 | C37 | C38 | H381 | 55.1° | 172.3° |
| H372 | C37 | C38 | H381 | 175.4° | 67.7° |
| H381 | C38 | C39 | H391 | 0.2° | 7.5° |
| H391 | C39 | C40 | H401 | 176.5° | 66.3° |
| H391 | C39 | C40 | H402 | 56.1° | 173.7° |
| H401 | C40 | C41 | H412 | 75.7° | 180.0° |
| H401 | C40 | C41 | H411 | 43.6° | 60.0° |
| H402 | C40 | C41 | H412 | 164.0° | 60.0° |
| H402 | C40 | C41 | H411 | 76.7° | 180.0° |
| H412 | C41 | C42 | H421 | 116.3° | 180.0° |
| H412 | C41 | C42 | H422 | 124.8° | 60.0° |
| H411 | C41 | C42 | H421 | 3.0° | 60.0° |
| H411 | C41 | C42 | H422 | 115.9° | 180.0° |
| H421 | C42 | C43 | H432 | 7.2° | 180.0° |
| H421 | C42 | C43 | H431 | 111.9° | 60.0° |
| H422 | C42 | C43 | H432 | 111.7° | 60.0° |
| H422 | C42 | C43 | H431 | 129.3° | 180.0° |
| H432 | C43 | C44 | H441 | 170.0° | 179.9° |
| H432 | C43 | C44 | H442 | 50.9° | 60.0° |
| H431 | C43 | C44 | H441 | 70.9° | 60.1° |
| H431 | C43 | C44 | H442 | 169.9° | 179.9° |
| H441 | C44 | C45 | H451 | 148.4° | 180.0° |
| H441 | C44 | C45 | H452 | 29.4° | 60.0° |
| H442 | C44 | C45 | H451 | 92.4° | 60.0° |
| H442 | C44 | C45 | H452 | 148.5° | 180.0° |
| H451 | C45 | C46 | H462 | 117.2° | 179.9° |
| H451 | C45 | C46 | H461 | 123.7° | 60.0° |
| H452 | C45 | C46 | H462 | 123.7° | 60.1° |
| H452 | C45 | C46 | H461 | 4.7° | 179.9° |
| H462 | C46 | C47 | H471 | 59.5° | 180.0° |
| H462 | C46 | C47 | H473 | 60.5° | 60.0° |
| H462 | C46 | C47 | H472 | 179.5° | 60.1° |
| H461 | C46 | C47 | H471 | 59.5° | 60.0° |
| H461 | C46 | C47 | H473 | 179.6° | 180.0° |
| H461 | C46 | C47 | H472 | 60.5° | 60.0° |
| H471 | C47 | H473 | H472 | 120.0° | 120.0° |
| H512 | C51 | C52 | H522 | 164.4° | NaN° |
| H512 | C51 | C52 | H521 | 45.8° | 60.0° |
| H511 | C51 | C52 | H522 | 76.5° | 60.0° |
| H511 | C51 | C52 | H521 | 164.9° | 180.0° |
| H522 | C52 | C53 | H531 | 124.5° | 180.0° |
| H522 | C52 | C53 | H532 | 5.1° | 60.0° |
| H521 | C52 | C53 | H531 | 116.9° | 60.0° |
| H521 | C52 | C53 | H532 | 123.7° | 180.0° |
| H531 | C53 | C54 | H542 | 175.0° | 180.0° |
| H531 | C53 | C54 | H541 | 56.5° | 60.0° |
| H532 | C53 | C54 | H542 | 65.6° | 60.1° |
| H532 | C53 | C54 | H541 | 175.8° | 180.0° |
| H542 | C54 | C55 | H552 | 150.5° | 180.0° |
| H542 | C54 | C55 | H551 | 89.9° | 60.1° |
| H541 | C54 | C55 | H552 | 31.9° | 60.0° |
| H541 | C54 | C55 | H551 | 151.5° | 180.0° |
| H552 | C55 | C56 | H562 | 156.7° | 180.0° |
| H552 | C55 | C56 | H561 | 84.5° | 60.0° |
| H551 | C55 | C56 | H562 | 37.1° | 60.0° |
| H551 | C55 | C56 | H561 | 155.9° | 180.0° |
| H562 | C56 | C57 | H571 | 139.6° | 179.9° |
| H562 | C56 | C57 | H572 | 100.3° | 60.1° |
| H561 | C56 | C57 | H571 | 20.8° | 60.0° |
| H561 | C56 | C57 | H572 | 141.0° | 180.0° |
| H571 | C57 | C58 | H581 | 131.6° | 172.4° |
| H572 | C57 | C58 | H581 | 108.3° | 67.7° |
| H581 | C58 | C59 | H591 | 1.0° | 7.5° |
| H591 | C59 | C60 | H602 | 55.8° | 66.4° |
| H591 | C59 | C60 | H601 | 64.0° | 173.6° |
| H602 | C60 | C61 | H612 | 153.2° | 180.0° |
| H602 | C60 | C61 | H611 | 34.3° | 60.0° |
| H601 | C60 | C61 | H612 | 86.9° | 60.0° |
| H601 | C60 | C61 | H611 | 154.2° | 180.0° |
| H612 | C61 | C62 | H622 | 39.3° | NaN° |
| H612 | C61 | C62 | H621 | 79.5° | 60.0° |
| H611 | C61 | C62 | H622 | 158.2° | 60.0° |
| H611 | C61 | C62 | H621 | 39.4° | 180.0° |
| H622 | C62 | C63 | H631 | 179.6° | NaN° |
| H622 | C62 | C63 | H632 | 60.4° | 60.0° |
| H621 | C62 | C63 | H631 | 61.6° | 60.0° |
| H621 | C62 | C63 | H632 | 179.2° | 180.0° |
| H631 | C63 | C64 | H642 | 129.9° | 180.0° |
| H631 | C63 | C64 | H641 | 111.0° | 60.0° |
| H632 | C63 | C64 | H642 | 10.7° | 60.0° |
| H632 | C63 | C64 | H641 | 129.8° | 180.0° |
| H642 | C64 | C65 | H652 | 153.2° | 180.0° |
| H642 | C64 | C65 | H651 | 87.7° | 60.0° |
| H641 | C64 | C65 | H652 | 34.1° | 60.0° |
| H641 | C64 | C65 | H651 | 153.2° | 180.0° |
| H652 | C65 | C66 | H661 | 177.8° | 180.0° |
| H652 | C65 | C66 | H662 | 63.0° | 60.0° |
| H651 | C65 | C66 | H661 | 58.7° | 60.0° |
| H651 | C65 | C66 | H662 | 177.8° | 180.0° |
| H661 | C66 | C67 | H673 | 59.5° | 60.0° |
| H661 | C66 | C67 | H672 | 60.5° | 59.9° |
| H661 | C66 | C67 | H671 | 179.6° | 180.0° |
| H662 | C66 | C67 | H673 | 59.6° | 180.0° |
| H662 | C66 | C67 | H672 | 179.6° | 60.1° |
| H662 | C66 | C67 | H671 | 60.5° | 60.0° |
| H673 | C67 | H672 | H671 | 120.0° | 120.0° |
