FEI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | S42 | doub | 1.42Å | 1.49Å | |
| S42 | O44 | doub | 1.42Å | 1.50Å | |
| S42 | C41 | sing | 1.81Å | 1.80Å | |
| S42 | O45 | sing | 1.52Å | 1.49Å | |
| C41 | C40 | sing | 1.53Å | 1.51Å | |
| C40 | N39 | sing | 1.47Å | 1.43Å | |
| N39 | C37 | sing | 1.35Å | 1.43Å | |
| O38 | C37 | doub | 1.21Å | 1.17Å | |
| O10 | C09 | doub | 1.21Å | 1.17Å | |
| C37 | C36 | sing | 1.51Å | 1.51Å | |
| C09 | N11 | sing | 1.35Å | 1.43Å | |
| C09 | C08 | sing | 1.51Å | 1.47Å | |
| N11 | C12 | sing | 1.46Å | 1.42Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| O16 | S14 | doub | 1.42Å | 1.48Å | |
| C07 | C08 | sing | 1.53Å | 1.49Å | |
| C07 | C06 | sing | 1.51Å | 1.49Å | |
| O17 | S14 | doub | 1.42Å | 1.48Å | |
| C36 | C35 | sing | 1.53Å | 1.51Å | |
| S14 | O15 | sing | 1.52Å | 1.48Å | |
| S14 | C13 | sing | 1.81Å | 1.80Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C02 | C06 | sing | 1.40Å | 1.34Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C35 | C20 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | C46 | sing | 1.41Å | 1.50Å | |
| C03 | N04 | sing | 1.38Å | 1.32Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.31Å | Aromatic |
| C05 | C18 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.40Å | 1.34Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
| C34 | C21 | sing | 1.51Å | 1.51Å | |
| C46 | C47 | doub | 1.38Å | 1.30Å | |
| C21 | C22 | doub | 1.39Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | N23 | sing | 1.36Å | 1.32Å | Aromatic |
| C47 | N52 | sing | 1.39Å | 1.47Å | |
| C47 | C48 | sing | 1.40Å | 1.51Å | |
| C22 | N23 | sing | 1.38Å | 1.32Å | Aromatic |
| C22 | C24 | sing | 1.41Å | 1.50Å | |
| N52 | C50 | sing | 1.35Å | 1.48Å | |
| C55 | C48 | sing | 1.51Å | 1.53Å | |
| C48 | C49 | doub | 1.39Å | 1.46Å | |
| C24 | C25 | doub | 1.38Å | 1.29Å | |
| C50 | C49 | sing | 1.46Å | 1.49Å | |
| C50 | O51 | doub | 1.22Å | 1.17Å | |
| C49 | C53 | sing | 1.47Å | 1.50Å | |
| N30 | C25 | sing | 1.39Å | 1.47Å | |
| N30 | C28 | sing | 1.34Å | 1.48Å | |
| C25 | C26 | sing | 1.47Å | 1.49Å | |
| C53 | C54 | doub | 1.33Å | 1.31Å | |
| C28 | O29 | doub | 1.22Å | 1.18Å | |
| C28 | C27 | sing | 1.40Å | 1.50Å | |
| C26 | C32 | sing | 1.47Å | 1.50Å | |
| C26 | C27 | doub | 1.39Å | 1.46Å | |
| C33 | C32 | doub | 1.33Å | 1.31Å | |
| C27 | C31 | sing | 1.51Å | 1.52Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H332 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| N39 | H391 | sing | 0.97Å | 1.00Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C46 | H3 | sing | 1.08Å | 1.08Å | |
| N52 | H521 | sing | 0.97Å | 1.00Å | |
| C53 | H531 | sing | 1.08Å | 1.08Å | |
| C54 | H542 | sing | 1.08Å | 1.08Å | |
| C54 | H541 | sing | 1.08Å | 1.08Å | |
| C55 | H552 | sing | 1.09Å | 1.10Å | |
| C55 | H553 | sing | 1.09Å | 1.10Å | |
| C55 | H551 | sing | 1.09Å | 1.10Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å | |
| O45 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | S42 | O44 | 102.4° | 121.1° |
| O43 | S42 | C41 | 109.3° | 110.5° |
| O43 | S42 | O45 | 109.8° | 104.3° |
| O44 | S42 | C41 | 112.3° | 110.5° |
| O44 | S42 | O45 | 110.7° | 104.3° |
| C41 | S42 | O45 | 111.9° | 104.4° |
| S42 | C41 | C40 | 108.1° | 109.5° |
| S42 | C41 | H411 | 109.8° | 109.5° |
| S42 | C41 | H412 | 109.8° | 109.4° |
| S42 | O45 | H2 | 109.5° | 114.0° |
| C41 | C40 | N39 | 105.9° | 109.5° |
| C41 | C40 | H401 | 110.4° | 109.4° |
| C41 | C40 | H402 | 110.4° | 109.5° |
| C40 | C41 | H411 | 109.8° | 109.4° |
| C40 | C41 | H412 | 109.8° | 109.5° |
| C40 | N39 | C37 | 121.0° | 120.0° |
| C40 | N39 | H391 | 119.5° | 120.0° |
| N39 | C40 | H401 | 110.3° | 109.5° |
| N39 | C40 | H402 | 110.3° | 109.5° |
| N39 | C37 | O38 | 120.7° | 120.0° |
| N39 | C37 | C36 | 118.4° | 120.0° |
| C37 | N39 | H391 | 119.5° | 120.0° |
| O38 | C37 | C36 | 120.9° | 120.0° |
| O10 | C09 | N11 | 123.6° | 120.0° |
| O10 | C09 | C08 | 117.5° | 120.0° |
| C37 | C36 | C35 | 110.4° | 109.5° |
| C37 | C36 | H361 | 109.3° | 109.5° |
| C37 | C36 | H362 | 109.2° | 109.5° |
| N11 | C09 | C08 | 118.9° | 120.0° |
| C09 | N11 | C12 | 121.6° | 120.0° |
| C09 | N11 | H111 | 119.2° | 120.0° |
| C09 | C08 | C07 | 101.8° | 109.5° |
| C09 | C08 | H082 | 111.3° | 109.5° |
| C09 | C08 | H081 | 111.4° | 109.5° |
| N11 | C12 | C13 | 100.1° | 109.5° |
| C12 | N11 | H111 | 119.2° | 119.9° |
| N11 | C12 | H121 | 111.8° | 109.5° |
| N11 | C12 | H122 | 111.8° | 109.5° |
| C01 | C02 | C06 | 126.8° | 126.5° |
| C01 | C02 | C03 | 128.3° | 126.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| O16 | S14 | O17 | 112.2° | 121.0° |
| O16 | S14 | O15 | 97.4° | 104.3° |
| O16 | S14 | C13 | 113.6° | 110.5° |
| C08 | C07 | C06 | 111.5° | 109.4° |
| C08 | C07 | H072 | 109.0° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C07 | C08 | H082 | 111.4° | 109.4° |
| C07 | C08 | H081 | 111.4° | 109.5° |
| C07 | C06 | C02 | 120.7° | 126.0° |
| C07 | C06 | C05 | 129.7° | 126.0° |
| C06 | C07 | H072 | 109.0° | 109.5° |
| C06 | C07 | H071 | 108.9° | 109.5° |
| O17 | S14 | O15 | 106.9° | 104.3° |
| O17 | S14 | C13 | 115.2° | 110.5° |
| C36 | C35 | C20 | 108.9° | 109.5° |
| C36 | C35 | H352 | 109.6° | 109.5° |
| C36 | C35 | H351 | 109.6° | 109.5° |
| C35 | C36 | H361 | 109.2° | 109.4° |
| C35 | C36 | H362 | 109.3° | 109.4° |
| O15 | S14 | C13 | 109.7° | 104.4° |
| S14 | O15 | H1 | 109.5° | 114.0° |
| S14 | C13 | C12 | 107.4° | 109.5° |
| S14 | C13 | H132 | 110.0° | 109.5° |
| S14 | C13 | H131 | 110.0° | 109.5° |
| C12 | C13 | H132 | 110.0° | 109.4° |
| C12 | C13 | H131 | 110.0° | 109.4° |
| C13 | C12 | H121 | 111.7° | 109.5° |
| C13 | C12 | H122 | 111.8° | 109.4° |
| C06 | C02 | C03 | 104.8° | 107.1° |
| C02 | C06 | C05 | 109.6° | 108.0° |
| C02 | C03 | C46 | 128.9° | 126.3° |
| C02 | C03 | N04 | 109.4° | 107.4° |
| C35 | C20 | C21 | 125.0° | 126.0° |
| C35 | C20 | C19 | 127.2° | 126.0° |
| C20 | C35 | H352 | 109.6° | 109.5° |
| C20 | C35 | H351 | 109.6° | 109.5° |
| C06 | C05 | N04 | 106.3° | 108.9° |
| C06 | C05 | C18 | 132.7° | 125.5° |
| C46 | C03 | N04 | 121.8° | 126.3° |
| C03 | C46 | C47 | 117.3° | 120.0° |
| C03 | C46 | H3 | 121.3° | 120.0° |
| C03 | N04 | C05 | 109.9° | 108.6° |
| C03 | N04 | H041 | 125.1° | 125.7° |
| N04 | C05 | C18 | 121.0° | 125.5° |
| C05 | N04 | H041 | 125.1° | 125.7° |
| C05 | C18 | C19 | 110.3° | 109.5° |
| C05 | C18 | H181 | 109.3° | 109.5° |
| C05 | C18 | H182 | 109.2° | 109.5° |
| C21 | C20 | C19 | 107.8° | 107.9° |
| C20 | C21 | C34 | 125.9° | 126.4° |
| C20 | C21 | C22 | 107.2° | 107.1° |
| C20 | C19 | C18 | 126.3° | 125.5° |
| C20 | C19 | N23 | 107.5° | 109.0° |
| C34 | C21 | C22 | 127.0° | 126.5° |
| C21 | C34 | H342 | 109.5° | 109.5° |
| C21 | C34 | H341 | 109.5° | 109.5° |
| C21 | C34 | H343 | 109.5° | 109.5° |
| C46 | C47 | N52 | 123.5° | 125.5° |
| C46 | C47 | C48 | 129.1° | 125.6° |
| C47 | C46 | H3 | 121.3° | 120.0° |
| C21 | C22 | N23 | 108.0° | 107.5° |
| C21 | C22 | C24 | 125.9° | 126.3° |
| C18 | C19 | N23 | 126.1° | 125.5° |
| C19 | C18 | H181 | 109.3° | 109.5° |
| C19 | C18 | H182 | 109.3° | 109.5° |
| C19 | N23 | C22 | 109.4° | 108.6° |
| C19 | N23 | H231 | 125.3° | 125.7° |
| N52 | C47 | C48 | 107.4° | 108.9° |
| C47 | N52 | C50 | 108.8° | 109.2° |
| C47 | N52 | H521 | 125.6° | 125.4° |
| C47 | C48 | C55 | 129.6° | 126.2° |
| C47 | C48 | C49 | 107.6° | 107.4° |
| N23 | C22 | C24 | 126.1° | 126.3° |
| C22 | N23 | H231 | 125.3° | 125.7° |
| C22 | C24 | C25 | 117.0° | 120.0° |
| C22 | C24 | H241 | 121.5° | 120.0° |
| N52 | C50 | C49 | 107.4° | 107.7° |
| N52 | C50 | O51 | 126.8° | 126.2° |
| C50 | N52 | H521 | 125.6° | 125.4° |
| C55 | C48 | C49 | 122.9° | 126.3° |
| C48 | C55 | H552 | 109.5° | 109.4° |
| C48 | C55 | H553 | 109.5° | 109.5° |
| C48 | C55 | H551 | 109.5° | 109.4° |
| C48 | C49 | C50 | 108.8° | 106.8° |
| C48 | C49 | C53 | 125.8° | 126.6° |
| C24 | C25 | N30 | 125.1° | 126.7° |
| C24 | C25 | C26 | 126.5° | 126.7° |
| C25 | C24 | H241 | 121.5° | 120.0° |
| C49 | C50 | O51 | 125.8° | 126.2° |
| C50 | C49 | C53 | 125.4° | 126.6° |
| C49 | C53 | C54 | 116.8° | 120.0° |
| C49 | C53 | H531 | 121.6° | 120.1° |
| C25 | N30 | C28 | 107.8° | 109.2° |
| N30 | C25 | C26 | 108.4° | 106.6° |
| C25 | N30 | H301 | 126.1° | 125.4° |
| N30 | C28 | O29 | 126.2° | 124.9° |
| N30 | C28 | C27 | 107.6° | 110.1° |
| C28 | N30 | H301 | 126.1° | 125.5° |
| C25 | C26 | C32 | 126.4° | 127.0° |
| C25 | C26 | C27 | 108.2° | 106.1° |
| C54 | C53 | H531 | 121.6° | 119.9° |
| C53 | C54 | H542 | 120.0° | 120.0° |
| C53 | C54 | H541 | 120.0° | 119.9° |
| O29 | C28 | C27 | 126.2° | 124.9° |
| C28 | C27 | C26 | 108.0° | 108.0° |
| C28 | C27 | C31 | 127.2° | 126.0° |
| C32 | C26 | C27 | 125.3° | 127.0° |
| C26 | C32 | C33 | 117.3° | 120.0° |
| C26 | C32 | H321 | 121.3° | 120.0° |
| C26 | C27 | C31 | 124.9° | 126.0° |
| C33 | C32 | H321 | 121.3° | 120.0° |
| C32 | C33 | H332 | 120.0° | 120.0° |
| C32 | C33 | H331 | 120.0° | 120.0° |
| C27 | C31 | H312 | 109.5° | 109.4° |
| C27 | C31 | H313 | 109.5° | 109.5° |
| C27 | C31 | H311 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H313 | C31 | H311 | 109.4° | 109.5° |
| H332 | C33 | H331 | 120.0° | 120.0° |
| H342 | C34 | H341 | 109.4° | 109.4° |
| H342 | C34 | H343 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.4° | 109.4° |
| H352 | C35 | H351 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.4° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H542 | C54 | H541 | 120.0° | 120.0° |
| H552 | C55 | H553 | 109.4° | 109.5° |
| H552 | C55 | H551 | 109.5° | 109.5° |
| H553 | C55 | H551 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | S42 | O44 | C41 | 117.1° | 131.4° |
| O43 | S42 | O44 | O45 | 117.0° | 116.8° |
| O43 | S42 | C41 | O45 | 121.9° | 111.6° |
| O43 | S42 | C41 | C40 | 90.3° | 73.2° |
| O43 | S42 | C41 | H411 | 29.5° | 166.8° |
| O43 | S42 | C41 | H412 | 149.9° | 46.8° |
| O43 | S42 | O45 | H2 | 0.0° | 64.0° |
| O44 | S42 | C41 | O45 | 125.2° | 111.6° |
| O44 | S42 | C41 | C40 | 156.8° | 63.5° |
| O44 | S42 | C41 | H411 | 83.4° | 56.5° |
| O44 | S42 | C41 | H412 | 37.0° | 176.5° |
| O44 | S42 | O45 | H2 | 112.3° | 64.0° |
| S42 | C41 | C40 | H411 | 119.8° | 120.0° |
| S42 | C41 | C40 | H412 | 119.8° | 120.0° |
| S42 | C41 | C40 | N39 | 68.8° | 175.0° |
| S42 | C41 | C40 | H401 | 50.6° | 55.1° |
| S42 | C41 | C40 | H402 | 171.7° | 64.9° |
| S42 | C41 | H411 | H412 | 120.6° | 120.0° |
| C41 | S42 | O45 | H2 | 121.6° | 180.0° |
| O45 | S42 | C41 | C40 | 31.6° | 175.1° |
| O45 | S42 | C41 | H411 | 151.4° | 55.1° |
| O45 | S42 | C41 | H412 | 88.2° | 64.9° |
| C41 | C40 | N39 | H401 | 119.5° | 119.9° |
| C41 | C40 | N39 | H402 | 119.5° | 120.0° |
| C41 | C40 | N39 | C37 | 176.3° | 175.0° |
| C41 | C40 | N39 | H391 | 3.7° | 5.0° |
| C41 | C40 | H401 | H402 | 121.7° | 120.0° |
| C40 | C41 | H411 | H412 | 120.6° | 120.0° |
| C40 | N39 | C37 | H391 | 180.0° | 179.9° |
| C40 | N39 | C37 | O38 | 0.3° | 5.3° |
| C40 | N39 | C37 | C36 | 179.9° | 174.7° |
| N39 | C40 | H401 | H402 | 121.6° | 120.0° |
| N39 | C40 | C41 | H411 | 171.4° | 64.9° |
| N39 | C40 | C41 | H412 | 51.0° | 55.1° |
| N39 | C37 | O38 | C36 | 179.6° | 180.0° |
| N39 | C37 | C36 | C35 | 115.7° | 174.8° |
| N39 | C37 | C36 | H361 | 4.4° | 65.2° |
| N39 | C37 | C36 | H362 | 124.1° | 54.8° |
| C37 | N39 | C40 | H401 | 64.2° | 55.1° |
| C37 | N39 | C40 | H402 | 56.9° | 65.0° |
| O38 | C37 | C36 | C35 | 63.8° | 5.2° |
| O38 | C37 | C36 | H361 | 176.1° | 114.8° |
| O38 | C37 | C36 | H362 | 56.3° | 125.2° |
| O38 | C37 | N39 | H391 | 179.7° | 174.6° |
| O10 | C09 | N11 | C08 | 177.5° | 180.0° |
| O10 | C09 | N11 | C12 | 178.9° | 5.3° |
| O10 | C09 | C08 | C07 | 95.2° | 5.2° |
| O10 | C09 | C08 | H082 | 23.6° | 114.7° |
| O10 | C09 | C08 | H081 | 146.0° | 125.2° |
| O10 | C09 | N11 | H111 | 1.0° | 174.6° |
| C37 | C36 | C35 | H361 | 120.2° | 120.0° |
| C37 | C36 | C35 | H362 | 120.2° | 120.0° |
| C37 | C36 | C35 | C20 | 177.1° | 176.4° |
| C37 | C36 | C35 | H352 | 57.2° | 63.6° |
| C37 | C36 | C35 | H351 | 63.0° | 56.4° |
| C37 | C36 | H361 | H362 | 119.6° | 120.1° |
| C36 | C37 | N39 | H391 | 0.1° | 5.4° |
| C09 | N11 | C12 | H111 | 180.0° | 179.9° |
| N11 | C09 | C08 | C07 | 82.4° | 174.8° |
| C09 | N11 | C12 | C13 | 87.4° | 175.0° |
| N11 | C09 | C08 | H082 | 158.8° | 65.2° |
| N11 | C09 | C08 | H081 | 36.3° | 54.8° |
| C09 | N11 | C12 | H121 | 154.1° | 64.9° |
| C09 | N11 | C12 | H122 | 31.1° | 55.0° |
| C08 | C09 | N11 | C12 | 3.6° | 174.7° |
| C09 | C08 | C07 | H082 | 118.7° | 120.0° |
| C09 | C08 | C07 | H081 | 118.8° | 120.0° |
| C09 | C08 | C07 | C06 | 138.7° | 175.4° |
| C09 | C08 | C07 | H072 | 18.3° | 64.7° |
| C09 | C08 | C07 | H071 | 101.0° | 55.3° |
| C09 | C08 | H082 | H081 | 123.6° | 120.0° |
| C08 | C09 | N11 | H111 | 176.4° | 5.4° |
| N11 | C12 | C13 | S14 | 29.3° | 175.1° |
| N11 | C12 | C13 | H121 | 118.5° | 120.1° |
| N11 | C12 | C13 | H122 | 118.5° | 120.0° |
| N11 | C12 | C13 | H132 | 90.4° | 64.9° |
| N11 | C12 | C13 | H131 | 148.9° | 55.0° |
| N11 | C12 | H121 | H122 | 124.3° | 120.0° |
| C01 | C02 | C06 | C07 | 0.7° | 0.0° |
| C01 | C02 | C06 | C03 | 179.2° | 179.8° |
| C01 | C02 | C06 | C05 | 179.0° | 179.9° |
| C01 | C02 | C03 | C46 | 1.5° | 0.1° |
| C01 | C02 | C03 | N04 | 179.5° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O16 | S14 | O17 | O15 | 105.7° | 116.8° |
| O16 | S14 | O17 | C13 | 132.1° | 131.5° |
| O16 | S14 | O15 | C13 | 118.5° | 116.1° |
| O16 | S14 | C13 | C12 | 55.3° | 63.6° |
| O16 | S14 | C13 | H132 | 175.0° | 176.5° |
| O16 | S14 | C13 | H131 | 64.4° | 56.5° |
| O16 | S14 | O15 | H1 | 0.0° | 63.9° |
| C08 | C07 | C06 | H072 | 120.3° | 120.0° |
| C08 | C07 | C06 | H071 | 120.3° | 120.0° |
| C08 | C07 | C06 | C02 | 147.7° | 94.1° |
| C08 | C07 | C06 | C05 | 34.3° | 85.8° |
| C08 | C07 | H072 | H071 | 119.1° | 120.0° |
| C07 | C08 | H082 | H081 | 123.6° | 120.0° |
| C07 | C06 | C02 | C05 | 178.3° | 179.9° |
| C07 | C06 | C02 | C03 | 178.5° | 179.8° |
| C07 | C06 | C05 | N04 | 178.8° | 179.7° |
| C07 | C06 | C05 | C18 | 2.3° | 0.0° |
| C06 | C07 | H072 | H071 | 119.0° | 120.0° |
| C06 | C07 | C08 | H082 | 102.6° | 55.4° |
| C06 | C07 | C08 | H081 | 19.9° | 64.6° |
| O17 | S14 | O15 | C13 | 125.5° | 116.1° |
| O17 | S14 | C13 | C12 | 76.2° | 73.2° |
| O17 | S14 | C13 | H132 | 43.5° | 46.8° |
| O17 | S14 | C13 | H131 | 164.1° | 166.8° |
| O17 | S14 | O15 | H1 | 116.0° | 64.0° |
| C36 | C35 | C20 | H352 | 119.9° | 120.0° |
| C36 | C35 | C20 | H351 | 119.9° | 120.0° |
| C36 | C35 | C20 | C21 | 70.8° | 82.5° |
| C36 | C35 | C20 | C19 | 108.3° | 97.9° |
| C36 | C35 | H352 | H351 | 120.2° | 120.0° |
| C35 | C36 | H361 | H362 | 119.6° | 119.9° |
| O15 | S14 | C13 | C12 | 163.2° | 175.2° |
| O15 | S14 | C13 | H132 | 77.2° | 64.9° |
| O15 | S14 | C13 | H131 | 43.5° | 55.2° |
| S14 | C13 | C12 | H132 | 119.7° | 120.0° |
| S14 | C13 | C12 | H131 | 119.7° | 120.1° |
| S14 | C13 | H132 | H131 | 120.9° | 120.1° |
| S14 | C13 | C12 | H121 | 89.2° | 64.8° |
| S14 | C13 | C12 | H122 | 147.8° | 55.1° |
| C13 | S14 | O15 | H1 | 118.5° | 180.0° |
| C12 | C13 | H132 | H131 | 120.9° | 120.0° |
| C13 | C12 | N11 | H111 | 92.6° | 5.1° |
| C13 | C12 | H121 | H122 | 124.4° | 119.9° |
| C06 | C02 | C03 | C46 | 179.4° | 179.8° |
| C06 | C02 | C03 | N04 | 0.3° | 0.2° |
| C02 | C06 | C05 | N04 | 0.7° | 0.4° |
| C02 | C06 | C05 | C18 | 179.5° | 179.9° |
| C06 | C02 | C01 | H013 | 89.5° | 90.0° |
| C06 | C02 | C01 | H011 | 150.5° | 150.0° |
| C06 | C02 | C01 | H012 | 30.5° | 30.0° |
| C02 | C06 | C07 | H072 | 27.4° | 146.0° |
| C02 | C06 | C07 | H071 | 92.0° | 26.0° |
| C03 | C02 | C06 | C05 | 0.2° | 0.3° |
| C02 | C03 | C46 | N04 | 178.9° | 180.0° |
| C02 | C03 | N04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C46 | C47 | 152.9° | 135.3° |
| C03 | C02 | C01 | H013 | 89.5° | 89.7° |
| C03 | C02 | C01 | H011 | 30.5° | 30.3° |
| C03 | C02 | C01 | H012 | 150.5° | 150.3° |
| C02 | C03 | N04 | H041 | 179.3° | 179.9° |
| C02 | C03 | C46 | H3 | 27.1° | 44.7° |
| C35 | C20 | C21 | C19 | 179.2° | 179.7° |
| C35 | C20 | C21 | C34 | 0.0° | 0.3° |
| C35 | C20 | C21 | C22 | 179.6° | 179.7° |
| C35 | C20 | C19 | C18 | 1.7° | 0.4° |
| C35 | C20 | C19 | N23 | 179.8° | 179.8° |
| C20 | C35 | H352 | H351 | 120.3° | 120.0° |
| C20 | C35 | C36 | H361 | 62.7° | 56.4° |
| C20 | C35 | C36 | H362 | 57.0° | 63.6° |
| C06 | C05 | N04 | C03 | 0.9° | 0.3° |
| C06 | C05 | N04 | C18 | 179.0° | 179.8° |
| C06 | C05 | C18 | C19 | 111.2° | 119.5° |
| C06 | C05 | N04 | H041 | 179.2° | 179.9° |
| C05 | C06 | C07 | H072 | 154.7° | 34.2° |
| C05 | C06 | C07 | H071 | 86.0° | 154.2° |
| C06 | C05 | C18 | H181 | 8.9° | 0.5° |
| C06 | C05 | C18 | H182 | 128.7° | 120.5° |
| C46 | C03 | N04 | C05 | 179.9° | 179.9° |
| C03 | C46 | C47 | H3 | 180.0° | 179.9° |
| C03 | C46 | C47 | N52 | 150.6° | 167.2° |
| C03 | C46 | C47 | C48 | 30.7° | 12.4° |
| C46 | C03 | N04 | H041 | 0.2° | 0.1° |
| C03 | N04 | C05 | H041 | 180.0° | 179.9° |
| C03 | N04 | C05 | C18 | 179.9° | 180.0° |
| N04 | C03 | C46 | C47 | 26.0° | 44.7° |
| N04 | C03 | C46 | H3 | 154.0° | 135.3° |
| N04 | C05 | C18 | C19 | 70.1° | 60.2° |
| N04 | C05 | C18 | H181 | 169.8° | 179.7° |
| N04 | C05 | C18 | H182 | 50.0° | 59.7° |
| C05 | C18 | C19 | C20 | 82.4° | 88.7° |
| C05 | C18 | C19 | H181 | 120.1° | 120.0° |
| C05 | C18 | C19 | H182 | 120.1° | 120.0° |
| C05 | C18 | C19 | N23 | 99.4° | 91.1° |
| C18 | C05 | N04 | H041 | 0.1° | 0.1° |
| C05 | C18 | H181 | H182 | 119.6° | 120.0° |
| C20 | C21 | C34 | C22 | 179.6° | 180.0° |
| C21 | C20 | C19 | C18 | 179.0° | 179.9° |
| C21 | C20 | C19 | N23 | 0.6° | 0.1° |
| C20 | C21 | C22 | N23 | 0.1° | 0.0° |
| C20 | C21 | C22 | C24 | 179.8° | 179.9° |
| C20 | C21 | C34 | H342 | 90.2° | 90.0° |
| C20 | C21 | C34 | H341 | 149.8° | 150.0° |
| C20 | C21 | C34 | H343 | 29.8° | 30.0° |
| C21 | C20 | C35 | H352 | 49.1° | 157.5° |
| C21 | C20 | C35 | H351 | 169.3° | 37.5° |
| C19 | C20 | C21 | C34 | 179.3° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C20 | C19 | C18 | N23 | 178.2° | 179.8° |
| C20 | C19 | N23 | C22 | 0.6° | 0.1° |
| C20 | C19 | C18 | H181 | 37.7° | 31.4° |
| C20 | C19 | C18 | H182 | 157.5° | 151.3° |
| C20 | C19 | N23 | H231 | 179.4° | 180.0° |
| C19 | C20 | C35 | H352 | 131.8° | 22.1° |
| C19 | C20 | C35 | H351 | 11.6° | 142.1° |
| C34 | C21 | C22 | N23 | 179.6° | 180.0° |
| C34 | C21 | C22 | C24 | 0.2° | 0.0° |
| C21 | C34 | H342 | H341 | 120.0° | 120.0° |
| C21 | C34 | H342 | H343 | 120.0° | 120.1° |
| C21 | C34 | H341 | H343 | 120.0° | 120.0° |
| C46 | C47 | N52 | C48 | 179.0° | 179.7° |
| C46 | C47 | N52 | C50 | 179.3° | 179.9° |
| C46 | C47 | C48 | C55 | 0.4° | 0.1° |
| C46 | C47 | C48 | C49 | 179.3° | 179.9° |
| C46 | C47 | N52 | H521 | 0.7° | 0.1° |
| C21 | C22 | N23 | C19 | 0.3° | 0.1° |
| C21 | C22 | N23 | C24 | 179.8° | 180.0° |
| C21 | C22 | C24 | C25 | 159.2° | 157.5° |
| C21 | C22 | C24 | H241 | 20.8° | 22.5° |
| C21 | C22 | N23 | H231 | 179.7° | 180.0° |
| C22 | C21 | C34 | H342 | 90.2° | 90.0° |
| C22 | C21 | C34 | H341 | 29.8° | 30.0° |
| C22 | C21 | C34 | H343 | 149.8° | 150.0° |
| C18 | C19 | N23 | C22 | 179.0° | 179.9° |
| C19 | C18 | H181 | H182 | 119.6° | 120.0° |
| C18 | C19 | N23 | H231 | 1.0° | 0.2° |
| C19 | N23 | C22 | H231 | 180.0° | 179.9° |
| C19 | N23 | C22 | C24 | 179.5° | 179.9° |
| N23 | C19 | C18 | H181 | 140.5° | 148.8° |
| N23 | C19 | C18 | H182 | 20.7° | 28.9° |
| C47 | N52 | C50 | H521 | 180.0° | 179.8° |
| N52 | C47 | C48 | C55 | 179.3° | 179.8° |
| N52 | C47 | C48 | C49 | 0.5° | 0.3° |
| C47 | N52 | C50 | C49 | 0.1° | 0.4° |
| C47 | N52 | C50 | O51 | 179.3° | 179.9° |
| N52 | C47 | C46 | H3 | 29.5° | 12.9° |
| C48 | C47 | N52 | C50 | 0.4° | 0.5° |
| C47 | C48 | C55 | C49 | 179.7° | 180.0° |
| C47 | C48 | C49 | C50 | 0.4° | 0.0° |
| C47 | C48 | C49 | C53 | 179.6° | 179.9° |
| C48 | C47 | C46 | H3 | 149.3° | 167.5° |
| C48 | C47 | N52 | H521 | 179.6° | 179.7° |
| C47 | C48 | C55 | H552 | 180.0° | 86.3° |
| C47 | C48 | C55 | H553 | 60.0° | 153.7° |
| C47 | C48 | C55 | H551 | 60.0° | 33.6° |
| N23 | C22 | C24 | C25 | 20.6° | 22.4° |
| N23 | C22 | C24 | H241 | 159.4° | 157.5° |
| C22 | C24 | C25 | H241 | 180.0° | 179.9° |
| C22 | C24 | C25 | N30 | 36.5° | 9.5° |
| C22 | C24 | C25 | C26 | 142.8° | 170.4° |
| C24 | C22 | N23 | H231 | 0.5° | 0.0° |
| N52 | C50 | C49 | C48 | 0.2° | 0.3° |
| N52 | C50 | C49 | O51 | 179.4° | 179.7° |
| N52 | C50 | C49 | C53 | 179.4° | 179.8° |
| C55 | C48 | C49 | C50 | 179.4° | 180.0° |
| C55 | C48 | C49 | C53 | 0.2° | 0.0° |
| C48 | C55 | H552 | H553 | 120.0° | 120.0° |
| C48 | C55 | H552 | H551 | 120.0° | 120.0° |
| C48 | C55 | H553 | H551 | 120.0° | 120.0° |
| C48 | C49 | C50 | C53 | 179.2° | 179.9° |
| C48 | C49 | C50 | O51 | 179.5° | 179.9° |
| C48 | C49 | C53 | C54 | 93.9° | 174.5° |
| C48 | C49 | C53 | H531 | 86.1° | 5.4° |
| C49 | C48 | C55 | H552 | 0.3° | 93.7° |
| C49 | C48 | C55 | H553 | 120.3° | 26.3° |
| C49 | C48 | C55 | H551 | 119.7° | 146.3° |
| C24 | C25 | N30 | C26 | 179.4° | 180.0° |
| C24 | C25 | N30 | C28 | 179.6° | 179.8° |
| C24 | C25 | C26 | C32 | 1.3° | 0.0° |
| C24 | C25 | C26 | C27 | 179.6° | 179.8° |
| C24 | C25 | N30 | H301 | 0.4° | 0.0° |
| C50 | C49 | C53 | C54 | 85.2° | 5.5° |
| C49 | C50 | N52 | H521 | 179.9° | 179.8° |
| C50 | C49 | C53 | H531 | 94.8° | 174.5° |
| O51 | C50 | C49 | C53 | 1.3° | 0.1° |
| O51 | C50 | N52 | H521 | 0.7° | 0.1° |
| C49 | C53 | C54 | H531 | 180.0° | 179.9° |
| C49 | C53 | C54 | H542 | 180.0° | 174.8° |
| C49 | C53 | C54 | H541 | 0.0° | 5.2° |
| C25 | N30 | C28 | H301 | 180.0° | 179.8° |
| C25 | N30 | C28 | O29 | 179.8° | 179.9° |
| C25 | N30 | C28 | C27 | 0.2° | 0.0° |
| N30 | C25 | C26 | C32 | 179.3° | 180.0° |
| N30 | C25 | C26 | C27 | 0.2° | 0.3° |
| N30 | C25 | C24 | H241 | 143.5° | 170.4° |
| C28 | N30 | C25 | C26 | 0.2° | 0.2° |
| N30 | C28 | O29 | C27 | 179.9° | 179.9° |
| N30 | C28 | C27 | C26 | 0.0° | 0.1° |
| N30 | C28 | C27 | C31 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.1° | 0.3° |
| C25 | C26 | C32 | C27 | 179.0° | 179.7° |
| C25 | C26 | C32 | C33 | 57.5° | 133.2° |
| C25 | C26 | C27 | C31 | 179.8° | 179.7° |
| C26 | C25 | C24 | H241 | 37.2° | 9.7° |
| C26 | C25 | N30 | H301 | 179.8° | 180.0° |
| C25 | C26 | C32 | H321 | 122.5° | 46.8° |
| C53 | C54 | H542 | H541 | 180.0° | 180.0° |
| O29 | C28 | C27 | C26 | 179.9° | 179.9° |
| O29 | C28 | C27 | C31 | 0.0° | 0.1° |
| O29 | C28 | N30 | H301 | 0.2° | 0.1° |
| C28 | C27 | C26 | C32 | 179.3° | 180.0° |
| C28 | C27 | C26 | C31 | 179.9° | 180.0° |
| C27 | C28 | N30 | H301 | 179.9° | 179.9° |
| C28 | C27 | C31 | H312 | 180.0° | 95.2° |
| C28 | C27 | C31 | H313 | 60.0° | 24.9° |
| C28 | C27 | C31 | H311 | 60.0° | 144.9° |
| C26 | C32 | C33 | H321 | 180.0° | 180.0° |
| C32 | C26 | C27 | C31 | 0.7° | 0.0° |
| C26 | C32 | C33 | H332 | 180.0° | 5.4° |
| C26 | C32 | C33 | H331 | 0.0° | 174.7° |
| C27 | C26 | C32 | C33 | 121.5° | 47.1° |
| C26 | C27 | C31 | H312 | 0.1° | 84.9° |
| C26 | C27 | C31 | H313 | 120.1° | 155.1° |
| C26 | C27 | C31 | H311 | 119.9° | 35.1° |
| C27 | C26 | C32 | H321 | 58.5° | 132.8° |
| C32 | C33 | H332 | H331 | 180.0° | 179.9° |
| C27 | C31 | H312 | H313 | 120.0° | 120.0° |
| C27 | C31 | H312 | H311 | 120.0° | 120.0° |
| C27 | C31 | H313 | H311 | 120.0° | 120.0° |
| H132 | C13 | C12 | H121 | 151.1° | 55.2° |
| H132 | C13 | C12 | H122 | 28.1° | 175.1° |
| H131 | C13 | C12 | H121 | 30.5° | 175.1° |
| H131 | C13 | C12 | H122 | 92.6° | 65.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H072 | C07 | C08 | H082 | 137.1° | 175.4° |
| H072 | C07 | C08 | H081 | 100.4° | 55.3° |
| H071 | C07 | C08 | H082 | 17.7° | 64.6° |
| H071 | C07 | C08 | H081 | 140.2° | 175.3° |
| H111 | N11 | C12 | H121 | 25.9° | 115.0° |
| H111 | N11 | C12 | H122 | 149.0° | 125.0° |
| H312 | C31 | H313 | H311 | 120.0° | 120.0° |
| H321 | C32 | C33 | H332 | 0.0° | 174.7° |
| H321 | C32 | C33 | H331 | 180.0° | 5.3° |
| H342 | C34 | H341 | H343 | 120.0° | 120.0° |
| H352 | C35 | C36 | H361 | 177.4° | 176.4° |
| H352 | C35 | C36 | H362 | 62.9° | 56.4° |
| H351 | C35 | C36 | H361 | 57.2° | 63.6° |
| H351 | C35 | C36 | H362 | 176.9° | 176.4° |
| H391 | N39 | C40 | H401 | 115.8° | 125.0° |
| H391 | N39 | C40 | H402 | 123.1° | 115.0° |
| H401 | C40 | C41 | H411 | 69.2° | 175.1° |
| H401 | C40 | C41 | H412 | 170.4° | 64.9° |
| H402 | C40 | C41 | H411 | 52.0° | 55.1° |
| H402 | C40 | C41 | H412 | 68.5° | 175.1° |
| H531 | C53 | C54 | H542 | 0.0° | 5.1° |
| H531 | C53 | C54 | H541 | 180.0° | 174.9° |
| H552 | C55 | H553 | H551 | 120.0° | 120.0° |
