A1IRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| O04 | C03 | sing | 1.43Å | 1.40Å | |
| C05 | C03 | sing | 1.53Å | 1.53Å | |
| O06 | C05 | sing | 1.43Å | 1.40Å | |
| C07 | C05 | sing | 1.53Å | 1.53Å | |
| O08 | C07 | sing | 1.43Å | 1.40Å | |
| C09 | C07 | sing | 1.53Å | 1.53Å | |
| O10 | C09 | sing | 1.43Å | 1.40Å | |
| P11 | O10 | sing | 1.61Å | 1.65Å | |
| C13 | O12 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O15 | C14 | sing | 1.43Å | 1.40Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| O17 | C16 | sing | 1.43Å | 1.40Å | |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| O19 | C18 | sing | 1.43Å | 1.40Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| O21 | C20 | sing | 1.43Å | 1.40Å | |
| P22 | O21 | sing | 1.61Å | 1.65Å | |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| O26 | C25 | sing | 1.43Å | 1.40Å | |
| C27 | C25 | sing | 1.53Å | 1.53Å | |
| O28 | C27 | sing | 1.43Å | 1.40Å | |
| C29 | C27 | sing | 1.53Å | 1.52Å | |
| O30 | C29 | sing | 1.43Å | 1.40Å | |
| C31 | C29 | sing | 1.53Å | 1.53Å | |
| O32 | C31 | sing | 1.43Å | 1.40Å | |
| P33 | O32 | sing | 1.61Å | 1.65Å | |
| C35 | O34 | sing | 1.43Å | 1.40Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| C39 | C38 | sing | 1.53Å | 1.53Å | |
| C40 | C39 | sing | 1.53Å | 1.53Å | |
| N41 | C40 | sing | 1.47Å | 1.45Å | |
| O34 | P33 | sing | 1.61Å | 1.64Å | |
| O42 | P33 | doub | 1.48Å | 1.51Å | |
| O43 | P33 | sing | 1.61Å | 1.51Å | |
| O23 | P22 | sing | 1.61Å | 1.65Å | |
| O44 | P22 | doub | 1.48Å | 1.51Å | |
| O45 | P22 | sing | 1.61Å | 1.51Å | |
| O12 | P11 | sing | 1.61Å | 1.65Å | |
| O46 | P11 | doub | 1.48Å | 1.51Å | |
| O47 | P11 | sing | 1.61Å | 1.51Å | |
| H031 | C03 | sing | 1.09Å | 1.10Å | |
| H051 | C05 | sing | 1.09Å | 1.10Å | |
| H071 | C07 | sing | 1.09Å | 1.10Å | |
| H141 | C14 | sing | 1.09Å | 1.10Å | |
| H161 | C16 | sing | 1.09Å | 1.10Å | |
| H181 | C18 | sing | 1.09Å | 1.10Å | |
| H251 | C25 | sing | 1.09Å | 1.10Å | |
| H271 | C27 | sing | 1.09Å | 1.10Å | |
| H291 | C29 | sing | 1.09Å | 1.10Å | |
| H011 | O01 | sing | 0.97Å | 0.95Å | |
| H021 | C02 | sing | 1.09Å | 1.10Å | |
| H022 | C02 | sing | 1.09Å | 1.10Å | |
| H041 | O04 | sing | 0.97Å | 0.95Å | |
| H061 | O06 | sing | 0.97Å | 0.95Å | |
| H081 | O08 | sing | 0.97Å | 0.95Å | |
| H091 | C09 | sing | 1.09Å | 1.10Å | |
| H092 | C09 | sing | 1.09Å | 1.10Å | |
| H131 | C13 | sing | 1.09Å | 1.10Å | |
| H132 | C13 | sing | 1.09Å | 1.10Å | |
| H151 | O15 | sing | 0.97Å | 0.95Å | |
| H171 | O17 | sing | 0.97Å | 0.95Å | |
| H191 | O19 | sing | 0.97Å | 0.95Å | |
| H201 | C20 | sing | 1.09Å | 1.10Å | |
| H202 | C20 | sing | 1.09Å | 1.10Å | |
| H241 | C24 | sing | 1.09Å | 1.10Å | |
| H242 | C24 | sing | 1.09Å | 1.10Å | |
| H261 | O26 | sing | 0.97Å | 0.95Å | |
| H281 | O28 | sing | 0.97Å | 0.95Å | |
| H301 | O30 | sing | 0.97Å | 0.95Å | |
| H311 | C31 | sing | 1.09Å | 1.10Å | |
| H312 | C31 | sing | 1.09Å | 1.10Å | |
| H351 | C35 | sing | 1.09Å | 1.10Å | |
| H352 | C35 | sing | 1.09Å | 1.10Å | |
| H361 | C36 | sing | 1.09Å | 1.10Å | |
| H362 | C36 | sing | 1.09Å | 1.10Å | |
| H371 | C37 | sing | 1.09Å | 1.10Å | |
| H372 | C37 | sing | 1.09Å | 1.10Å | |
| H381 | C38 | sing | 1.09Å | 1.10Å | |
| H382 | C38 | sing | 1.09Å | 1.10Å | |
| H391 | C39 | sing | 1.09Å | 1.10Å | |
| H392 | C39 | sing | 1.09Å | 1.10Å | |
| H401 | C40 | sing | 1.09Å | 1.10Å | |
| H402 | C40 | sing | 1.09Å | 1.10Å | |
| H411 | N41 | sing | 1.01Å | 1.00Å | |
| H412 | N41 | sing | 1.01Å | 1.00Å | |
| O43 | H2 | sing | 0.97Å | 0.95Å | |
| O45 | H3 | sing | 0.97Å | 0.95Å | |
| O47 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.4° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| O01 | C02 | H021 | 109.7° | 109.5° |
| O01 | C02 | H022 | 109.7° | 109.4° |
| C02 | C03 | O04 | 109.5° | 109.5° |
| C02 | C03 | C05 | 109.5° | 109.5° |
| C02 | C03 | H031 | 108.9° | 109.4° |
| C03 | C02 | H021 | 109.8° | 109.5° |
| C03 | C02 | H022 | 109.8° | 109.4° |
| O04 | C03 | C05 | 109.5° | 109.5° |
| O04 | C03 | H031 | 110.6° | 109.4° |
| C03 | O04 | H041 | 109.5° | 114.0° |
| C03 | C05 | O06 | 109.5° | 109.5° |
| C03 | C05 | C07 | 109.5° | 109.4° |
| C05 | C03 | H031 | 108.9° | 109.5° |
| C03 | C05 | H051 | 108.9° | 109.4° |
| O06 | C05 | C07 | 109.5° | 109.5° |
| O06 | C05 | H051 | 110.6° | 109.5° |
| C05 | O06 | H061 | 109.5° | 114.0° |
| C05 | C07 | O08 | 109.5° | 109.5° |
| C05 | C07 | C09 | 109.5° | 109.4° |
| C07 | C05 | H051 | 108.8° | 109.5° |
| C05 | C07 | H071 | 108.9° | 109.5° |
| O08 | C07 | C09 | 109.5° | 109.5° |
| O08 | C07 | H071 | 110.6° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C09 | O10 | 108.4° | 109.5° |
| C09 | C07 | H071 | 108.9° | 109.4° |
| C07 | C09 | H091 | 109.8° | 109.5° |
| C07 | C09 | H092 | 109.8° | 109.5° |
| C09 | O10 | P11 | 118.5° | 123.1° |
| O10 | C09 | H091 | 109.7° | 109.4° |
| O10 | C09 | H092 | 109.7° | 109.4° |
| O10 | P11 | O12 | 109.5° | 109.5° |
| O10 | P11 | O46 | 109.4° | 109.4° |
| O10 | P11 | O47 | 109.5° | 109.4° |
| O12 | C13 | C14 | 108.3° | 109.5° |
| C13 | O12 | P11 | 118.4° | 123.0° |
| O12 | C13 | H131 | 109.7° | 109.5° |
| O12 | C13 | H132 | 109.7° | 109.4° |
| C13 | C14 | O15 | 109.5° | 109.5° |
| C13 | C14 | C16 | 109.5° | 109.5° |
| C13 | C14 | H141 | 108.9° | 109.5° |
| C14 | C13 | H131 | 109.8° | 109.5° |
| C14 | C13 | H132 | 109.7° | 109.5° |
| O15 | C14 | C16 | 109.5° | 109.5° |
| O15 | C14 | H141 | 110.7° | 109.4° |
| C14 | O15 | H151 | 109.5° | 114.0° |
| C14 | C16 | O17 | 109.5° | 109.5° |
| C14 | C16 | C18 | 109.4° | 109.5° |
| C16 | C14 | H141 | 108.9° | 109.5° |
| C14 | C16 | H161 | 108.9° | 109.4° |
| O17 | C16 | C18 | 109.5° | 109.5° |
| O17 | C16 | H161 | 110.7° | 109.5° |
| C16 | O17 | H171 | 109.5° | 114.0° |
| C16 | C18 | O19 | 109.5° | 109.4° |
| C16 | C18 | C20 | 109.4° | 109.5° |
| C18 | C16 | H161 | 108.9° | 109.4° |
| C16 | C18 | H181 | 108.9° | 109.5° |
| O19 | C18 | C20 | 109.4° | 109.5° |
| O19 | C18 | H181 | 110.7° | 109.4° |
| C18 | O19 | H191 | 109.5° | 114.0° |
| C18 | C20 | O21 | 108.4° | 109.5° |
| C20 | C18 | H181 | 108.9° | 109.5° |
| C18 | C20 | H201 | 109.8° | 109.5° |
| C18 | C20 | H202 | 109.7° | 109.5° |
| C20 | O21 | P22 | 118.4° | 123.0° |
| O21 | C20 | H201 | 109.7° | 109.4° |
| O21 | C20 | H202 | 109.8° | 109.5° |
| O21 | P22 | O23 | 109.5° | 109.5° |
| O21 | P22 | O44 | 109.5° | 109.5° |
| O21 | P22 | O45 | 109.4° | 109.4° |
| O23 | C24 | C25 | 108.4° | 109.4° |
| C24 | O23 | P22 | 118.5° | 123.0° |
| O23 | C24 | H241 | 109.8° | 109.5° |
| O23 | C24 | H242 | 109.7° | 109.5° |
| C24 | C25 | O26 | 109.4° | 109.4° |
| C24 | C25 | C27 | 109.4° | 109.4° |
| C24 | C25 | H251 | 108.9° | 109.5° |
| C25 | C24 | H241 | 109.7° | 109.4° |
| C25 | C24 | H242 | 109.8° | 109.5° |
| O26 | C25 | C27 | 109.5° | 109.5° |
| O26 | C25 | H251 | 110.6° | 109.5° |
| C25 | O26 | H261 | 109.5° | 114.0° |
| C25 | C27 | O28 | 109.5° | 109.5° |
| C25 | C27 | C29 | 109.5° | 109.5° |
| C27 | C25 | H251 | 108.9° | 109.5° |
| C25 | C27 | H271 | 108.9° | 109.5° |
| O28 | C27 | C29 | 109.5° | 109.5° |
| O28 | C27 | H271 | 110.6° | 109.5° |
| C27 | O28 | H281 | 109.5° | 114.0° |
| C27 | C29 | O30 | 109.5° | 109.5° |
| C27 | C29 | C31 | 109.5° | 109.5° |
| C29 | C27 | H271 | 108.9° | 109.4° |
| C27 | C29 | H291 | 108.9° | 109.4° |
| O30 | C29 | C31 | 109.5° | 109.5° |
| O30 | C29 | H291 | 110.6° | 109.5° |
| C29 | O30 | H301 | 109.5° | 114.0° |
| C29 | C31 | O32 | 108.3° | 109.4° |
| C31 | C29 | H291 | 108.9° | 109.5° |
| C29 | C31 | H311 | 109.8° | 109.5° |
| C29 | C31 | H312 | 109.8° | 109.5° |
| C31 | O32 | P33 | 118.4° | 123.0° |
| O32 | C31 | H311 | 109.8° | 109.5° |
| O32 | C31 | H312 | 109.8° | 109.5° |
| O32 | P33 | O34 | 109.5° | 109.5° |
| O32 | P33 | O42 | 109.5° | 109.5° |
| O32 | P33 | O43 | 109.5° | 109.4° |
| O34 | C35 | C36 | 108.3° | 109.5° |
| C35 | O34 | P33 | 118.5° | 123.0° |
| O34 | C35 | H351 | 109.8° | 109.5° |
| O34 | C35 | H352 | 109.8° | 109.5° |
| C35 | C36 | C37 | 112.3° | 109.5° |
| C36 | C35 | H351 | 109.7° | 109.4° |
| C36 | C35 | H352 | 109.7° | 109.5° |
| C35 | C36 | H361 | 108.7° | 109.5° |
| C35 | C36 | H362 | 108.7° | 109.5° |
| C36 | C37 | C38 | 112.3° | 109.5° |
| C37 | C36 | H361 | 108.7° | 109.4° |
| C37 | C36 | H362 | 108.8° | 109.5° |
| C36 | C37 | H371 | 108.8° | 109.4° |
| C36 | C37 | H372 | 108.8° | 109.5° |
| C37 | C38 | C39 | 112.3° | 109.5° |
| C38 | C37 | H371 | 108.8° | 109.5° |
| C38 | C37 | H372 | 108.7° | 109.5° |
| C37 | C38 | H381 | 108.8° | 109.5° |
| C37 | C38 | H382 | 108.8° | 109.5° |
| C38 | C39 | C40 | 112.3° | 109.5° |
| C39 | C38 | H381 | 108.8° | 109.5° |
| C39 | C38 | H382 | 108.7° | 109.4° |
| C38 | C39 | H391 | 108.7° | 109.5° |
| C38 | C39 | H392 | 108.8° | 109.4° |
| C39 | C40 | N41 | 110.3° | 109.5° |
| C40 | C39 | H391 | 108.8° | 109.5° |
| C40 | C39 | H392 | 108.8° | 109.5° |
| C39 | C40 | H401 | 109.3° | 109.5° |
| C39 | C40 | H402 | 109.2° | 109.5° |
| N41 | C40 | H401 | 109.3° | 109.5° |
| N41 | C40 | H402 | 109.3° | 109.4° |
| C40 | N41 | H411 | 109.5° | 111.0° |
| C40 | N41 | H412 | 109.5° | 111.0° |
| O34 | P33 | O42 | 109.5° | 109.5° |
| O34 | P33 | O43 | 109.5° | 109.5° |
| O42 | P33 | O43 | 109.5° | 109.5° |
| P33 | O43 | H2 | 109.5° | 114.1° |
| O23 | P22 | O44 | 109.5° | 109.5° |
| O23 | P22 | O45 | 109.5° | 109.4° |
| O44 | P22 | O45 | 109.5° | 109.5° |
| P22 | O45 | H3 | 109.5° | 114.1° |
| O12 | P11 | O46 | 109.5° | 109.5° |
| O12 | P11 | O47 | 109.5° | 109.5° |
| O46 | P11 | O47 | 109.5° | 109.4° |
| P11 | O47 | H4 | 109.5° | 113.9° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.4° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.4° |
| H361 | C36 | H362 | 109.5° | 109.4° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H411 | N41 | H412 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 119.8° | 120.1° |
| O01 | C02 | C03 | H022 | 119.8° | 120.0° |
| O01 | C02 | C03 | O04 | 64.5° | 64.9° |
| O01 | C02 | C03 | C05 | 175.5° | 175.0° |
| O01 | C02 | C03 | H031 | 56.6° | 55.0° |
| O01 | C02 | H021 | H022 | 120.5° | 120.0° |
| C02 | C03 | O04 | C05 | 120.0° | 120.0° |
| C02 | C03 | O04 | H031 | 120.0° | 119.9° |
| C02 | C03 | C05 | H031 | 118.9° | 120.0° |
| C02 | C03 | C05 | O06 | 52.5° | 59.9° |
| C02 | C03 | C05 | C07 | 172.6° | 180.0° |
| C02 | C03 | C05 | H051 | 68.5° | 60.0° |
| C03 | C02 | O01 | H011 | 180.0° | 179.9° |
| C03 | C02 | H021 | H022 | 120.5° | 120.0° |
| C02 | C03 | O04 | H041 | 180.0° | 60.1° |
| O04 | C03 | C05 | H031 | 121.0° | 120.0° |
| O04 | C03 | C05 | O06 | 172.6° | 180.0° |
| O04 | C03 | C05 | C07 | 67.4° | 60.0° |
| O04 | C03 | C05 | H051 | 51.5° | 60.0° |
| O04 | C03 | C02 | H021 | 175.7° | 175.0° |
| O04 | C03 | C02 | H022 | 55.3° | 55.0° |
| C03 | C05 | O06 | C07 | 120.1° | 120.0° |
| C03 | C05 | O06 | H051 | 120.0° | 119.9° |
| C03 | C05 | C07 | H051 | 118.9° | 119.9° |
| C03 | C05 | C07 | O08 | 78.0° | 60.0° |
| C03 | C05 | C07 | C09 | 162.0° | 180.0° |
| C03 | C05 | C07 | H071 | 43.1° | 60.1° |
| C05 | C03 | C02 | H021 | 55.7° | 54.9° |
| C05 | C03 | C02 | H022 | 64.7° | 65.1° |
| C05 | C03 | O04 | H041 | 60.0° | 60.0° |
| C03 | C05 | O06 | H061 | 180.0° | 60.0° |
| O06 | C05 | C07 | H051 | 121.0° | 120.0° |
| O06 | C05 | C07 | O08 | 161.9° | 180.0° |
| O06 | C05 | C07 | C09 | 41.9° | 60.0° |
| O06 | C05 | C03 | H031 | 66.4° | 60.0° |
| O06 | C05 | C07 | H071 | 77.0° | 60.0° |
| C05 | C07 | O08 | C09 | 120.0° | 120.0° |
| C05 | C07 | O08 | H071 | 120.0° | 120.0° |
| C05 | C07 | C09 | H071 | 118.9° | 119.9° |
| C05 | C07 | C09 | O10 | 162.6° | 175.0° |
| C07 | C05 | C03 | H031 | 53.7° | 60.0° |
| C07 | C05 | O06 | H061 | 60.0° | 60.0° |
| C05 | C07 | O08 | H081 | 180.0° | 60.0° |
| C05 | C07 | C09 | H091 | 42.8° | 55.0° |
| C05 | C07 | C09 | H092 | 77.5° | 65.1° |
| O08 | C07 | C09 | H071 | 121.0° | 120.1° |
| O08 | C07 | C09 | O10 | 77.3° | 65.0° |
| O08 | C07 | C05 | H051 | 40.9° | 59.9° |
| O08 | C07 | C09 | H091 | 162.8° | 175.0° |
| O08 | C07 | C09 | H092 | 42.5° | 54.9° |
| C07 | C09 | O10 | H091 | 119.9° | 120.0° |
| C07 | C09 | O10 | H092 | 119.8° | 120.0° |
| C07 | C09 | O10 | P11 | 167.9° | 180.0° |
| C09 | C07 | C05 | H051 | 79.1° | 60.1° |
| C09 | C07 | O08 | H081 | 60.0° | 60.0° |
| C07 | C09 | H091 | H092 | 120.5° | 120.1° |
| C09 | O10 | P11 | O12 | 170.8° | 175.0° |
| C09 | O10 | P11 | O46 | 50.8° | 54.9° |
| C09 | O10 | P11 | O47 | 69.2° | 65.0° |
| O10 | C09 | C07 | H071 | 43.7° | 55.0° |
| O10 | C09 | H091 | H092 | 120.5° | 119.9° |
| O10 | P11 | O12 | C13 | 175.8° | 175.0° |
| O10 | P11 | O12 | O46 | 120.0° | 120.0° |
| O10 | P11 | O12 | O47 | 120.0° | 120.0° |
| O10 | P11 | O46 | O47 | 120.0° | 119.9° |
| P11 | O10 | C09 | H091 | 72.2° | 60.0° |
| P11 | O10 | C09 | H092 | 48.1° | 60.0° |
| O10 | P11 | O47 | H4 | 120.0° | 60.0° |
| O12 | C13 | C14 | H131 | 119.8° | 120.0° |
| O12 | C13 | C14 | H132 | 119.8° | 120.0° |
| O12 | C13 | C14 | O15 | 114.6° | 65.0° |
| O12 | C13 | C14 | C16 | 125.4° | 175.0° |
| C13 | O12 | P11 | O46 | 55.8° | 55.0° |
| C13 | O12 | P11 | O47 | 64.2° | 65.0° |
| O12 | C13 | C14 | H141 | 6.5° | 55.0° |
| O12 | C13 | H131 | H132 | 120.5° | 119.9° |
| C13 | C14 | O15 | C16 | 120.0° | 120.1° |
| C13 | C14 | O15 | H141 | 120.0° | 119.9° |
| C13 | C14 | C16 | H141 | 118.9° | 120.0° |
| C13 | C14 | C16 | O17 | 46.6° | 60.0° |
| C13 | C14 | C16 | C18 | 166.6° | NaN° |
| C14 | C13 | O12 | P11 | 168.2° | 180.0° |
| C13 | C14 | C16 | H161 | 74.5° | 60.0° |
| C14 | C13 | H131 | H132 | 120.5° | 120.0° |
| C13 | C14 | O15 | H151 | 180.0° | 60.1° |
| O15 | C14 | C16 | H141 | 121.1° | 120.0° |
| O15 | C14 | C16 | O17 | 166.6° | 180.0° |
| O15 | C14 | C16 | C18 | 73.4° | 60.0° |
| O15 | C14 | C16 | H161 | 45.5° | 60.0° |
| O15 | C14 | C13 | H131 | 125.6° | 175.0° |
| O15 | C14 | C13 | H132 | 5.2° | 55.1° |
| C14 | C16 | O17 | C18 | 120.0° | 120.1° |
| C14 | C16 | O17 | H161 | 120.0° | 120.0° |
| C14 | C16 | C18 | H161 | 118.9° | 120.0° |
| C14 | C16 | C18 | O19 | 86.9° | 60.0° |
| C14 | C16 | C18 | C20 | 153.2° | 180.0° |
| C14 | C16 | C18 | H181 | 34.3° | 60.0° |
| C16 | C14 | C13 | H131 | 5.6° | 55.0° |
| C16 | C14 | C13 | H132 | 114.8° | 65.0° |
| C16 | C14 | O15 | H151 | 60.0° | 60.0° |
| C14 | C16 | O17 | H171 | 180.0° | 60.0° |
| O17 | C16 | C18 | H161 | 121.1° | 120.0° |
| O17 | C16 | C18 | O19 | 153.1° | 180.0° |
| O17 | C16 | C18 | C20 | 33.2° | 60.0° |
| O17 | C16 | C14 | H141 | 72.3° | 60.0° |
| O17 | C16 | C18 | H181 | 85.7° | 60.1° |
| C16 | C18 | O19 | C20 | 120.0° | 120.0° |
| C16 | C18 | O19 | H181 | 120.1° | 120.0° |
| C16 | C18 | C20 | H181 | 118.9° | 120.1° |
| C16 | C18 | C20 | O21 | 90.2° | 175.0° |
| C18 | C16 | C14 | H141 | 47.7° | 60.0° |
| C18 | C16 | O17 | H171 | 60.0° | 60.1° |
| C16 | C18 | O19 | H191 | 180.0° | 60.0° |
| C16 | C18 | C20 | H201 | 29.7° | 55.0° |
| C16 | C18 | C20 | H202 | 150.0° | 65.0° |
| O19 | C18 | C20 | H181 | 121.1° | 119.9° |
| O19 | C18 | C20 | O21 | 149.8° | 65.0° |
| O19 | C18 | C16 | H161 | 32.0° | 60.0° |
| O19 | C18 | C20 | H201 | 90.3° | 175.0° |
| O19 | C18 | C20 | H202 | 30.0° | 55.0° |
| C18 | C20 | O21 | H201 | 119.8° | 120.0° |
| C18 | C20 | O21 | H202 | 119.8° | 120.0° |
| C18 | C20 | O21 | P22 | 157.5° | 180.0° |
| C20 | C18 | C16 | H161 | 87.9° | 60.0° |
| C20 | C18 | O19 | H191 | 60.1° | 60.0° |
| C18 | C20 | H201 | H202 | 120.5° | 120.0° |
| C20 | O21 | P22 | O23 | 153.3° | 175.0° |
| C20 | O21 | P22 | O44 | 86.7° | 54.9° |
| C20 | O21 | P22 | O45 | 33.3° | 65.1° |
| O21 | C20 | C18 | H181 | 28.8° | 54.9° |
| O21 | C20 | H201 | H202 | 120.5° | 120.0° |
| O21 | P22 | O23 | C24 | 172.3° | 175.0° |
| O21 | P22 | O23 | O44 | 120.0° | 120.1° |
| O21 | P22 | O23 | O45 | 120.0° | 119.9° |
| O21 | P22 | O44 | O45 | 120.0° | 120.0° |
| P22 | O21 | C20 | H201 | 82.7° | 60.0° |
| P22 | O21 | C20 | H202 | 37.7° | 59.9° |
| O21 | P22 | O45 | H3 | 120.0° | 60.0° |
| O23 | C24 | C25 | H241 | 119.8° | 119.9° |
| O23 | C24 | C25 | H242 | 119.8° | 120.0° |
| O23 | C24 | C25 | O26 | 89.2° | 65.1° |
| O23 | C24 | C25 | C27 | 150.8° | 175.0° |
| C24 | O23 | P22 | O44 | 67.7° | 54.9° |
| C24 | O23 | P22 | O45 | 52.3° | 65.1° |
| O23 | C24 | C25 | H251 | 31.8° | 55.0° |
| O23 | C24 | H241 | H242 | 120.5° | 120.0° |
| C24 | C25 | O26 | C27 | 120.0° | 119.9° |
| C24 | C25 | O26 | H251 | 120.0° | 120.1° |
| C24 | C25 | C27 | H251 | 119.0° | 120.0° |
| C24 | C25 | C27 | O28 | 4.9° | 60.1° |
| C24 | C25 | C27 | C29 | 115.1° | 180.0° |
| C25 | C24 | O23 | P22 | 163.6° | 180.0° |
| C24 | C25 | C27 | H271 | 126.0° | 60.0° |
| C25 | C24 | H241 | H242 | 120.5° | 120.0° |
| C24 | C25 | O26 | H261 | 180.0° | 60.0° |
| O26 | C25 | C27 | H251 | 121.1° | 120.0° |
| O26 | C25 | C27 | O28 | 115.0° | 180.0° |
| O26 | C25 | C27 | C29 | 124.9° | 60.0° |
| O26 | C25 | C27 | H271 | 6.0° | 60.0° |
| O26 | C25 | C24 | H241 | 150.9° | 175.0° |
| O26 | C25 | C24 | H242 | 30.6° | 54.9° |
| C25 | C27 | O28 | C29 | 120.0° | 120.0° |
| C25 | C27 | O28 | H271 | 120.0° | 120.1° |
| C25 | C27 | C29 | H271 | 118.9° | 120.0° |
| C25 | C27 | C29 | O30 | 66.3° | 60.0° |
| C25 | C27 | C29 | C31 | 173.7° | 180.0° |
| C25 | C27 | C29 | H291 | 54.7° | 60.0° |
| C27 | C25 | C24 | H241 | 30.9° | 55.1° |
| C27 | C25 | C24 | H242 | 89.4° | 65.0° |
| C27 | C25 | O26 | H261 | 60.0° | 59.9° |
| C25 | C27 | O28 | H281 | 180.0° | 59.9° |
| O28 | C27 | C29 | H271 | 121.0° | 120.0° |
| O28 | C27 | C29 | O30 | 173.7° | 180.0° |
| O28 | C27 | C29 | C31 | 53.6° | 60.0° |
| O28 | C27 | C25 | H251 | 123.9° | 60.0° |
| O28 | C27 | C29 | H291 | 65.3° | 60.0° |
| C27 | C29 | O30 | C31 | 120.0° | 120.0° |
| C27 | C29 | O30 | H291 | 120.0° | 120.0° |
| C27 | C29 | C31 | H291 | 118.9° | 119.9° |
| C27 | C29 | C31 | O32 | 153.9° | 175.0° |
| C29 | C27 | C25 | H251 | 3.8° | 60.0° |
| C29 | C27 | O28 | H281 | 59.9° | 60.0° |
| C27 | C29 | O30 | H301 | 180.0° | 60.0° |
| C27 | C29 | C31 | H311 | 86.3° | 55.0° |
| C27 | C29 | C31 | H312 | 34.0° | 65.0° |
| O30 | C29 | C31 | H291 | 121.1° | 120.1° |
| O30 | C29 | C31 | O32 | 33.8° | 65.0° |
| O30 | C29 | C27 | H271 | 52.6° | 60.0° |
| O30 | C29 | C31 | H311 | 153.7° | 175.0° |
| O30 | C29 | C31 | H312 | 86.0° | 55.0° |
| C29 | C31 | O32 | H311 | 119.8° | 120.0° |
| C29 | C31 | O32 | H312 | 119.8° | 120.0° |
| C29 | C31 | O32 | P33 | 132.7° | 180.0° |
| C31 | C29 | C27 | H271 | 67.4° | 60.0° |
| C31 | C29 | O30 | H301 | 60.0° | 60.0° |
| C29 | C31 | H311 | H312 | 120.5° | 120.0° |
| C31 | O32 | P33 | O34 | 141.2° | 175.0° |
| C31 | O32 | P33 | O42 | 21.2° | 55.0° |
| C31 | O32 | P33 | O43 | 98.8° | 65.0° |
| O32 | C31 | C29 | H291 | 87.2° | 55.1° |
| O32 | C31 | H311 | H312 | 120.5° | 120.0° |
| O32 | P33 | O34 | C35 | 173.0° | 175.0° |
| O32 | P33 | O34 | O42 | 120.0° | 120.0° |
| O32 | P33 | O34 | O43 | 120.0° | 120.0° |
| O32 | P33 | O42 | O43 | 120.0° | 120.0° |
| P33 | O32 | C31 | H311 | 12.8° | 60.0° |
| P33 | O32 | C31 | H312 | 107.5° | 60.0° |
| O32 | P33 | O43 | H2 | 120.0° | 60.0° |
| O34 | C35 | C36 | H351 | 119.8° | 120.0° |
| O34 | C35 | C36 | H352 | 119.8° | 120.1° |
| O34 | C35 | C36 | C37 | 118.0° | 180.0° |
| C35 | O34 | P33 | O42 | 52.9° | 54.9° |
| C35 | O34 | P33 | O43 | 67.0° | 65.1° |
| O34 | C35 | H351 | H352 | 120.5° | 120.0° |
| O34 | C35 | C36 | H361 | 2.4° | 60.0° |
| O34 | C35 | C36 | H362 | 121.5° | 59.9° |
| C35 | C36 | C37 | H361 | 120.4° | 120.0° |
| C35 | C36 | C37 | H362 | 120.4° | 120.0° |
| C35 | C36 | C37 | C38 | 128.6° | 180.0° |
| C36 | C35 | O34 | P33 | 177.6° | 180.0° |
| C36 | C35 | H351 | H352 | 120.5° | 120.0° |
| C35 | C36 | H361 | H362 | 118.7° | 120.0° |
| C35 | C36 | C37 | H371 | 111.0° | 60.1° |
| C35 | C36 | C37 | H372 | 8.2° | 59.9° |
| C36 | C37 | C38 | H371 | 120.4° | 119.9° |
| C36 | C37 | C38 | H372 | 120.4° | 120.0° |
| C36 | C37 | C38 | C39 | 171.2° | 180.0° |
| C37 | C36 | C35 | H351 | 122.1° | 60.0° |
| C37 | C36 | C35 | H352 | 1.8° | 59.9° |
| C37 | C36 | H361 | H362 | 118.7° | 120.0° |
| C36 | C37 | H371 | H372 | 118.7° | 120.0° |
| C36 | C37 | C38 | H381 | 68.4° | 60.0° |
| C36 | C37 | C38 | H382 | 50.8° | 60.0° |
| C37 | C38 | C39 | H381 | 120.4° | 120.0° |
| C37 | C38 | C39 | H382 | 120.4° | 120.0° |
| C37 | C38 | C39 | C40 | 145.2° | 180.0° |
| C38 | C37 | C36 | H361 | 8.2° | 60.0° |
| C38 | C37 | C36 | H362 | 111.0° | 60.0° |
| C38 | C37 | H371 | H372 | 118.7° | 120.1° |
| C37 | C38 | H381 | H382 | 118.7° | 120.1° |
| C37 | C38 | C39 | H391 | 94.4° | 60.0° |
| C37 | C38 | C39 | H392 | 24.7° | 60.0° |
| C38 | C39 | C40 | H391 | 120.4° | 120.0° |
| C38 | C39 | C40 | H392 | 120.4° | 119.9° |
| C38 | C39 | C40 | N41 | 161.6° | 180.0° |
| C39 | C38 | C37 | H371 | 50.8° | 60.0° |
| C39 | C38 | C37 | H372 | 68.4° | 60.0° |
| C39 | C38 | H381 | H382 | 118.7° | 119.9° |
| C38 | C39 | H391 | H392 | 118.7° | 119.9° |
| C38 | C39 | C40 | H401 | 78.3° | 60.0° |
| C38 | C39 | C40 | H402 | 41.4° | 60.1° |
| C39 | C40 | N41 | H401 | 120.1° | 120.0° |
| C39 | C40 | N41 | H402 | 120.1° | 120.0° |
| C40 | C39 | C38 | H381 | 24.7° | 60.0° |
| C40 | C39 | C38 | H382 | 94.4° | 60.0° |
| C40 | C39 | H391 | H392 | 118.7° | 120.0° |
| C39 | C40 | H401 | H402 | 119.6° | 120.0° |
| C39 | C40 | N41 | H411 | 180.0° | 180.0° |
| C39 | C40 | N41 | H412 | 60.0° | 56.0° |
| N41 | C40 | C39 | H391 | 41.2° | 60.0° |
| N41 | C40 | C39 | H392 | 78.0° | 60.1° |
| N41 | C40 | H401 | H402 | 119.6° | 120.0° |
| C40 | N41 | H411 | H412 | 120.0° | 123.9° |
| O34 | P33 | O42 | O43 | 120.0° | 120.0° |
| P33 | O34 | C35 | H351 | 57.8° | 60.1° |
| P33 | O34 | C35 | H352 | 62.6° | 59.9° |
| O34 | P33 | O43 | H2 | 120.0° | 60.0° |
| O42 | P33 | O43 | H2 | 0.0° | 180.0° |
| O23 | P22 | O44 | O45 | 120.0° | 120.0° |
| P22 | O23 | C24 | H241 | 76.6° | 60.1° |
| P22 | O23 | C24 | H242 | 43.8° | 60.0° |
| O23 | P22 | O45 | H3 | 120.0° | 60.0° |
| O44 | P22 | O45 | H3 | 0.0° | 180.0° |
| O12 | P11 | O46 | O47 | 120.0° | 120.0° |
| P11 | O12 | C13 | H131 | 72.0° | 59.9° |
| P11 | O12 | C13 | H132 | 48.4° | 60.0° |
| O12 | P11 | O47 | H4 | 120.0° | 60.0° |
| O46 | P11 | O47 | H4 | 0.0° | 180.0° |
| H031 | C03 | C05 | H051 | 172.6° | 180.0° |
| H031 | C03 | C02 | H021 | 63.2° | 65.1° |
| H031 | C03 | C02 | H022 | 176.4° | 175.0° |
| H031 | C03 | O04 | H041 | 60.0° | 180.0° |
| H051 | C05 | C07 | H071 | 162.0° | 180.0° |
| H051 | C05 | O06 | H061 | 60.0° | 179.9° |
| H071 | C07 | O08 | H081 | 60.0° | 180.0° |
| H071 | C07 | C09 | H091 | 76.1° | 64.9° |
| H071 | C07 | C09 | H092 | 163.5° | 175.0° |
| H141 | C14 | C16 | H161 | 166.6° | 180.0° |
| H141 | C14 | C13 | H131 | 113.3° | 65.1° |
| H141 | C14 | C13 | H132 | 126.3° | 175.0° |
| H141 | C14 | O15 | H151 | 60.0° | 180.0° |
| H161 | C16 | C18 | H181 | 153.2° | 179.9° |
| H161 | C16 | O17 | H171 | 60.0° | 180.0° |
| H181 | C18 | O19 | H191 | 59.9° | 180.0° |
| H181 | C18 | C20 | H201 | 148.6° | 65.0° |
| H181 | C18 | C20 | H202 | 91.1° | 175.0° |
| H251 | C25 | C27 | H271 | 115.1° | 180.0° |
| H251 | C25 | C24 | H241 | 88.0° | 65.0° |
| H251 | C25 | C24 | H242 | 151.6° | 175.0° |
| H251 | C25 | O26 | H261 | 60.0° | 180.0° |
| H271 | C27 | C29 | H291 | 173.6° | 180.0° |
| H271 | C27 | O28 | H281 | 60.1° | 180.0° |
| H291 | C29 | O30 | H301 | 60.0° | 179.9° |
| H291 | C29 | C31 | H311 | 32.6° | 64.9° |
| H291 | C29 | C31 | H312 | 152.9° | 175.0° |
| H011 | O01 | C02 | H021 | 60.2° | 60.0° |
| H011 | O01 | C02 | H022 | 60.2° | 60.0° |
| H351 | C35 | C36 | H361 | 117.5° | 180.0° |
| H351 | C35 | C36 | H362 | 1.7° | 60.0° |
| H352 | C35 | C36 | H361 | 122.2° | 60.0° |
| H352 | C35 | C36 | H362 | 118.6° | 180.0° |
| H361 | C36 | C37 | H371 | 128.6° | 179.9° |
| H361 | C36 | C37 | H372 | 112.2° | 60.1° |
| H362 | C36 | C37 | H371 | 9.4° | 60.0° |
| H362 | C36 | C37 | H372 | 128.6° | 180.0° |
| H371 | C37 | C38 | H381 | 171.2° | 180.0° |
| H371 | C37 | C38 | H382 | 69.6° | 59.9° |
| H372 | C37 | C38 | H381 | 52.1° | 60.0° |
| H372 | C37 | C38 | H382 | 171.3° | 180.0° |
| H381 | C38 | C39 | H391 | 145.1° | NaN° |
| H381 | C38 | C39 | H392 | 95.7° | 60.0° |
| H382 | C38 | C39 | H391 | 26.0° | 60.0° |
| H382 | C38 | C39 | H392 | 145.1° | 180.0° |
| H391 | C39 | C40 | H401 | 161.3° | 180.0° |
| H391 | C39 | C40 | H402 | 79.0° | 59.9° |
| H392 | C39 | C40 | H401 | 42.1° | 59.9° |
| H392 | C39 | C40 | H402 | 161.8° | 180.0° |
| H401 | C40 | N41 | H411 | 59.8° | 60.0° |
| H401 | C40 | N41 | H412 | 179.8° | 176.0° |
| H402 | C40 | N41 | H411 | 59.9° | 60.0° |
| H402 | C40 | N41 | H412 | 60.1° | 64.0° |
