U00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | O05 | sing | 1.43Å | 1.41Å | |
| O05 | C04 | sing | 1.36Å | 1.41Å | |
| C07 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O08 | sing | 1.43Å | 1.42Å | |
| C10 | C09 | sing | 1.51Å | 1.56Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.48Å | 1.47Å | |
| C17 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.43Å | |
| C19 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | O22 | sing | 1.45Å | 1.42Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| N26 | C25 | sing | 1.47Å | 1.35Å | |
| C27 | N26 | sing | 1.44Å | 1.30Å | |
| C28 | C27 | sing | 1.54Å | 1.55Å | |
| C29 | C28 | sing | 1.46Å | 1.55Å | |
| N30 | C29 | sing | 1.48Å | 1.29Å | |
| C32 | C31 | sing | 1.54Å | 1.57Å | |
| C31 | N30 | sing | 1.44Å | 1.33Å | |
| C33 | N30 | sing | 1.47Å | 1.36Å | |
| C34 | C33 | sing | 1.53Å | 1.57Å | |
| C35 | C34 | sing | 1.53Å | 1.57Å | |
| O36 | C35 | sing | 1.45Å | 1.42Å | |
| C37 | O36 | sing | 1.35Å | 1.42Å | |
| C39 | C38 | doub | 1.40Å | 1.40Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | O41 | sing | 1.43Å | 1.41Å | |
| O41 | C40 | sing | 1.36Å | 1.43Å | |
| C43 | C40 | doub | 1.39Å | 1.40Å | Aromatic |
| C46 | O45 | sing | 1.43Å | 1.40Å | |
| O45 | C44 | sing | 1.36Å | 1.41Å | |
| C47 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C44 | C43 | sing | 1.39Å | 1.40Å | Aromatic |
| O48 | C43 | sing | 1.36Å | 1.41Å | |
| C49 | O48 | sing | 1.43Å | 1.40Å | |
| C38 | C37 | sing | 1.47Å | 1.56Å | |
| O50 | C37 | doub | 1.22Å | 1.19Å | |
| O22 | C21 | sing | 1.35Å | 1.41Å | |
| O51 | C21 | doub | 1.21Å | 1.19Å | |
| C21 | C20 | sing | 1.47Å | 1.54Å | |
| C52 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| N26 | C32 | sing | 1.48Å | 1.32Å | |
| C38 | C47 | sing | 1.40Å | 1.39Å | Aromatic |
| O15 | N14 | doub | 1.22Å | 1.36Å | |
| O16 | N14 | sing | 1.22Å | 1.36Å | |
| C17 | H171 | 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 | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | 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 | |
| C39 | H391 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H423 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.8° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C03 | C04 | 119.7° | 120.0° |
| O02 | C03 | C52 | 120.5° | 120.0° |
| C03 | C04 | O05 | 120.0° | 119.9° |
| C03 | C04 | C07 | 120.6° | 120.2° |
| C04 | C03 | C52 | 119.8° | 120.1° |
| C06 | O05 | C04 | 113.7° | 117.0° |
| O05 | C06 | H063 | 109.5° | 109.4° |
| O05 | C06 | H061 | 109.5° | 109.5° |
| O05 | C06 | H062 | 109.5° | 109.5° |
| O05 | C04 | C07 | 119.5° | 119.9° |
| C04 | C07 | O08 | 119.5° | 120.0° |
| C04 | C07 | C19 | 119.3° | 120.0° |
| O08 | C09 | C10 | 106.6° | 109.5° |
| C09 | O08 | C07 | 117.3° | 117.0° |
| O08 | C09 | H091 | 110.2° | 109.4° |
| O08 | C09 | H092 | 110.2° | 109.4° |
| C09 | C10 | C11 | 117.9° | 120.0° |
| C09 | C10 | C18 | 121.6° | 120.0° |
| C10 | C09 | H091 | 110.2° | 109.4° |
| C10 | C09 | H092 | 110.2° | 109.5° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | C18 | 120.4° | 120.0° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C12 | C13 | N14 | 119.0° | 120.0° |
| C12 | C13 | C17 | 120.5° | 120.0° |
| C13 | C12 | H121 | 120.2° | 120.0° |
| N14 | C13 | C17 | 120.5° | 120.0° |
| C13 | N14 | O15 | 119.8° | 120.0° |
| C13 | N14 | O16 | 119.6° | 120.0° |
| C13 | C17 | C18 | 119.7° | 120.0° |
| C13 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | C10 | 119.5° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 120.3° | 120.0° |
| O08 | C07 | C19 | 121.2° | 119.9° |
| C07 | C19 | C20 | 120.3° | 119.9° |
| C07 | C19 | H191 | 119.8° | 120.1° |
| C19 | C20 | C21 | 117.9° | 120.1° |
| C19 | C20 | C52 | 120.6° | 119.9° |
| C20 | C19 | H191 | 119.8° | 120.0° |
| O22 | C23 | C24 | 110.1° | 109.4° |
| C23 | O22 | C21 | 113.0° | 117.0° |
| O22 | C23 | H231 | 109.3° | 109.5° |
| O22 | C23 | H232 | 109.3° | 109.5° |
| C23 | C24 | C25 | 107.8° | 109.5° |
| C24 | C23 | H231 | 109.3° | 109.4° |
| C24 | C23 | H232 | 109.3° | 109.5° |
| C23 | C24 | H241 | 109.9° | 109.5° |
| C23 | C24 | H242 | 109.9° | 109.4° |
| C24 | C25 | N26 | 109.1° | 109.5° |
| C25 | C24 | H241 | 109.9° | 109.5° |
| C25 | C24 | H242 | 109.9° | 109.4° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C25 | N26 | C27 | 110.5° | 111.0° |
| C25 | N26 | C32 | 109.8° | 111.0° |
| N26 | C25 | H251 | 109.6° | 109.5° |
| N26 | C25 | H252 | 109.6° | 109.5° |
| N26 | C27 | C28 | 112.6° | 108.6° |
| C27 | N26 | C32 | 112.4° | 114.3° |
| N26 | C27 | H272 | 108.7° | 109.6° |
| N26 | C27 | H271 | 108.7° | 109.6° |
| C27 | C28 | C29 | 114.4° | 111.9° |
| C28 | C27 | H272 | 108.7° | 109.6° |
| C28 | C27 | H271 | 108.7° | 109.8° |
| C27 | C28 | H282 | 108.2° | 109.0° |
| C27 | C28 | H281 | 108.2° | 109.0° |
| C28 | C29 | N30 | 114.2° | 112.2° |
| C29 | C28 | H282 | 108.2° | 109.0° |
| C29 | C28 | H281 | 108.2° | 108.9° |
| C28 | C29 | H291 | 108.3° | 109.0° |
| C28 | C29 | H292 | 108.3° | 109.0° |
| C29 | N30 | C31 | 109.0° | 110.0° |
| C29 | N30 | C33 | 110.4° | 111.0° |
| N30 | C29 | H291 | 108.3° | 108.9° |
| N30 | C29 | H292 | 108.3° | 108.9° |
| C32 | C31 | N30 | 114.0° | 112.5° |
| C31 | C32 | N26 | 116.2° | 112.8° |
| C32 | C31 | H311 | 108.3° | 108.9° |
| C32 | C31 | H312 | 108.3° | 108.8° |
| C31 | C32 | H321 | 107.8° | 108.8° |
| C31 | C32 | H322 | 107.8° | 108.8° |
| C31 | N30 | C33 | 108.9° | 111.0° |
| N30 | C31 | H311 | 108.3° | 108.8° |
| N30 | C31 | H312 | 108.4° | 108.8° |
| N30 | C33 | C34 | 111.4° | 109.5° |
| N30 | C33 | H331 | 109.0° | 109.5° |
| N30 | C33 | H332 | 109.0° | 109.5° |
| C33 | C34 | C35 | 110.4° | 109.5° |
| C34 | C33 | H331 | 109.0° | 109.4° |
| C34 | C33 | H332 | 109.0° | 109.5° |
| C33 | C34 | H341 | 109.2° | 109.4° |
| C33 | C34 | H342 | 109.2° | 109.5° |
| C34 | C35 | O36 | 108.2° | 109.4° |
| C35 | C34 | H341 | 109.2° | 109.5° |
| C35 | C34 | H342 | 109.2° | 109.5° |
| C34 | C35 | H352 | 109.8° | 109.4° |
| C34 | C35 | H351 | 109.8° | 109.5° |
| C35 | O36 | C37 | 114.6° | 117.0° |
| O36 | C35 | H352 | 109.8° | 109.5° |
| O36 | C35 | H351 | 109.8° | 109.5° |
| O36 | C37 | C38 | 120.2° | 120.0° |
| O36 | C37 | O50 | 120.7° | 120.0° |
| C38 | C39 | C40 | 119.9° | 119.9° |
| C39 | C38 | C37 | 119.9° | 120.0° |
| C39 | C38 | C47 | 120.4° | 119.9° |
| C38 | C39 | H391 | 120.0° | 120.0° |
| C39 | C40 | O41 | 121.4° | 120.0° |
| C39 | C40 | C43 | 119.6° | 120.1° |
| C40 | C39 | H391 | 120.1° | 120.1° |
| C42 | O41 | C40 | 116.2° | 117.0° |
| O41 | C42 | H421 | 109.5° | 109.4° |
| O41 | C42 | H422 | 109.5° | 109.5° |
| O41 | C42 | H423 | 109.5° | 109.5° |
| O41 | C40 | C43 | 119.1° | 120.0° |
| C40 | C43 | C44 | 120.5° | 120.1° |
| C40 | C43 | O48 | 119.3° | 119.9° |
| C46 | O45 | C44 | 113.9° | 117.0° |
| O45 | C46 | H463 | 109.5° | 109.4° |
| O45 | C46 | H461 | 109.5° | 109.5° |
| O45 | C46 | H462 | 109.4° | 109.4° |
| O45 | C44 | C47 | 120.1° | 120.0° |
| O45 | C44 | C43 | 120.2° | 120.0° |
| C47 | C44 | C43 | 119.8° | 120.1° |
| C44 | C47 | C38 | 119.9° | 119.9° |
| C44 | C47 | H471 | 120.0° | 120.1° |
| C44 | C43 | O48 | 120.3° | 120.0° |
| C43 | O48 | C49 | 112.4° | 117.0° |
| O48 | C49 | H491 | 109.5° | 109.4° |
| O48 | C49 | H493 | 109.4° | 109.5° |
| O48 | C49 | H492 | 109.5° | 109.4° |
| C38 | C37 | O50 | 119.1° | 120.0° |
| C37 | C38 | C47 | 119.7° | 120.1° |
| O22 | C21 | O51 | 120.6° | 120.0° |
| O22 | C21 | C20 | 120.1° | 120.0° |
| O51 | C21 | C20 | 119.3° | 120.0° |
| C21 | C20 | C52 | 121.5° | 120.0° |
| C20 | C52 | C03 | 119.4° | 119.9° |
| C20 | C52 | H521 | 120.3° | 120.1° |
| C03 | C52 | H521 | 120.3° | 120.0° |
| C10 | C18 | H181 | 120.2° | 120.0° |
| N26 | C32 | H321 | 107.8° | 108.8° |
| N26 | C32 | H322 | 107.8° | 108.8° |
| C38 | C47 | H471 | 120.1° | 120.0° |
| O15 | N14 | O16 | 120.6° | 120.0° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H272 | C27 | H271 | 109.5° | 109.6° |
| H282 | C28 | H281 | 109.5° | 109.0° |
| H291 | C29 | H292 | 109.5° | 108.9° |
| H311 | C31 | H312 | 109.5° | 108.9° |
| H321 | C32 | H322 | 109.5° | 108.8° |
| H331 | C33 | H332 | 109.5° | 109.4° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H352 | C35 | H351 | 109.4° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H421 | C42 | H423 | 109.4° | 109.5° |
| H422 | C42 | H423 | 109.5° | 109.5° |
| H463 | C46 | H461 | 109.4° | 109.5° |
| H463 | C46 | H462 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.4° |
| H491 | C49 | H493 | 109.5° | 109.5° |
| H491 | C49 | H492 | 109.5° | 109.5° |
| H493 | C49 | H492 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 123.3° | 180.0° |
| C01 | O02 | C03 | C52 | 56.8° | 0.1° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C03 | C04 | C52 | 179.9° | 179.9° |
| O02 | C03 | C04 | O05 | 0.1° | 0.1° |
| O02 | C03 | C04 | C07 | 179.9° | 180.0° |
| O02 | C03 | C52 | C20 | 180.0° | 180.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 180.0° |
| O02 | C03 | C52 | H521 | 0.0° | 0.1° |
| C03 | C04 | O05 | C06 | 72.7° | 90.0° |
| C03 | C04 | O05 | C07 | 180.0° | 179.8° |
| C03 | C04 | C07 | O08 | 179.5° | 179.9° |
| C03 | C04 | C07 | C19 | 0.3° | 0.1° |
| C04 | C03 | C52 | C20 | 0.1° | 0.1° |
| C04 | C03 | C52 | H521 | 180.0° | 180.0° |
| C06 | O05 | C04 | C07 | 107.3° | 90.2° |
| O05 | C06 | H063 | H061 | 120.0° | 120.0° |
| O05 | C06 | H063 | H062 | 120.0° | 120.0° |
| O05 | C06 | H061 | H062 | 120.0° | 120.0° |
| O05 | C04 | C07 | O08 | 0.4° | 0.3° |
| O05 | C04 | C07 | C19 | 179.7° | 179.8° |
| O05 | C04 | C03 | C52 | 180.0° | 179.7° |
| C04 | O05 | C06 | H063 | 180.0° | 180.0° |
| C04 | O05 | C06 | H061 | 60.0° | 60.0° |
| C04 | O05 | C06 | H062 | 60.0° | 60.0° |
| C04 | C07 | O08 | C09 | 152.6° | 180.0° |
| C04 | C07 | O08 | C19 | 179.2° | 180.0° |
| C04 | C07 | C19 | C20 | 0.7° | 0.0° |
| C07 | C04 | C03 | C52 | 0.0° | 0.1° |
| C04 | C07 | C19 | H191 | 179.3° | 180.0° |
| O08 | C09 | C10 | H091 | 119.6° | 120.0° |
| O08 | C09 | C10 | H092 | 119.5° | 120.0° |
| O08 | C09 | C10 | C11 | 14.2° | 89.9° |
| C09 | O08 | C07 | C19 | 28.2° | 0.0° |
| O08 | C09 | C10 | C18 | 164.9° | 89.9° |
| O08 | C09 | H091 | H092 | 121.3° | 120.0° |
| C09 | C10 | C11 | C18 | 179.1° | 179.9° |
| C09 | C10 | C11 | C12 | 179.4° | 179.9° |
| C09 | C10 | C18 | C17 | 179.4° | 179.9° |
| C10 | C09 | O08 | C07 | 128.0° | 180.0° |
| C09 | C10 | C11 | H111 | 0.6° | 0.1° |
| C10 | C09 | H091 | H092 | 121.3° | 120.0° |
| C09 | C10 | C18 | H181 | 0.6° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C18 | C17 | 0.3° | 0.0° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C10 | C09 | H091 | 105.4° | 150.1° |
| C11 | C10 | C09 | H092 | 133.7° | 30.1° |
| C11 | C10 | C18 | H181 | 179.6° | 179.9° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 179.9° | 179.7° |
| C11 | C12 | C13 | C17 | 0.0° | 0.0° |
| C12 | C11 | C10 | C18 | 0.3° | 0.0° |
| C12 | C13 | N14 | C17 | 179.8° | 179.7° |
| C12 | C13 | C17 | C18 | 0.1° | 0.0° |
| C12 | C13 | N14 | O15 | 0.1° | 0.0° |
| C12 | C13 | N14 | O16 | 179.8° | 180.0° |
| C12 | C13 | C17 | H171 | 179.9° | 180.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| N14 | C13 | C17 | C18 | 179.9° | 179.7° |
| C13 | N14 | O15 | O16 | 179.8° | 179.9° |
| N14 | C13 | C17 | H171 | 0.1° | 0.2° |
| N14 | C13 | C12 | H121 | 0.1° | 0.2° |
| C13 | C17 | C18 | H171 | 180.0° | 180.0° |
| C13 | C17 | C18 | C10 | 0.3° | 0.0° |
| C17 | C13 | N14 | O15 | 179.9° | 179.7° |
| C17 | C13 | N14 | O16 | 0.3° | 0.2° |
| C17 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C17 | C18 | H181 | 179.7° | 179.9° |
| C17 | C18 | C10 | H181 | 180.0° | 179.9° |
| O08 | C07 | C19 | C20 | 179.9° | 180.0° |
| C07 | O08 | C09 | H091 | 112.4° | 60.0° |
| C07 | O08 | C09 | H092 | 8.5° | 60.0° |
| O08 | C07 | C19 | H191 | 0.1° | 0.1° |
| C07 | C19 | C20 | H191 | 180.0° | 180.0° |
| C07 | C19 | C20 | C21 | 179.6° | 180.0° |
| C07 | C19 | C20 | C52 | 0.8° | 0.0° |
| C19 | C20 | C21 | O22 | 158.0° | 180.0° |
| C19 | C20 | C21 | O51 | 22.0° | 0.0° |
| C19 | C20 | C21 | C52 | 179.7° | 180.0° |
| C19 | C20 | C52 | C03 | 0.5° | 0.0° |
| C19 | C20 | C52 | H521 | 179.6° | 180.0° |
| O22 | C23 | C24 | H231 | 120.1° | 119.9° |
| O22 | C23 | C24 | H232 | 120.1° | 120.0° |
| O22 | C23 | C24 | C25 | 178.7° | 180.0° |
| C23 | O22 | C21 | O51 | 18.4° | 0.0° |
| C23 | O22 | C21 | C20 | 161.5° | 180.0° |
| O22 | C23 | H231 | H232 | 119.7° | 120.0° |
| O22 | C23 | C24 | H241 | 59.0° | 60.0° |
| O22 | C23 | C24 | H242 | 61.5° | 60.1° |
| C23 | C24 | C25 | H241 | 119.7° | 120.0° |
| C23 | C24 | C25 | H242 | 119.7° | 119.9° |
| C23 | C24 | C25 | N26 | 54.8° | 180.0° |
| C24 | C23 | O22 | C21 | 61.1° | 179.9° |
| C24 | C23 | H231 | H232 | 119.7° | 120.0° |
| C23 | C24 | H241 | H242 | 120.8° | 120.0° |
| C23 | C24 | C25 | H251 | 174.7° | 59.9° |
| C23 | C24 | C25 | H252 | 65.2° | 60.0° |
| C24 | C25 | N26 | H251 | 119.9° | 120.1° |
| C24 | C25 | N26 | H252 | 119.9° | 120.0° |
| C24 | C25 | N26 | C27 | 96.7° | 66.0° |
| C24 | C25 | N26 | C32 | 138.8° | 165.7° |
| C25 | C24 | C23 | H231 | 61.2° | 60.1° |
| C25 | C24 | C23 | H232 | 58.6° | 60.0° |
| C25 | C24 | H241 | H242 | 120.8° | 120.0° |
| C24 | C25 | H251 | H252 | 120.1° | 120.0° |
| C25 | N26 | C27 | C32 | 123.0° | 126.5° |
| C25 | N26 | C27 | C28 | 149.0° | 140.2° |
| C25 | N26 | C32 | C31 | 161.8° | 168.3° |
| N26 | C25 | C24 | H241 | 65.0° | 60.0° |
| N26 | C25 | C24 | H242 | 174.5° | 60.1° |
| N26 | C25 | H251 | H252 | 120.2° | 120.0° |
| C25 | N26 | C27 | H272 | 28.5° | 100.2° |
| C25 | N26 | C27 | H271 | 90.6° | 20.2° |
| C25 | N26 | C32 | H321 | 77.3° | 70.8° |
| C25 | N26 | C32 | H322 | 40.8° | 47.5° |
| N26 | C27 | C28 | H272 | 120.5° | 119.7° |
| N26 | C27 | C28 | H271 | 120.5° | 119.9° |
| N26 | C27 | C28 | C29 | 71.1° | 78.6° |
| C27 | N26 | C32 | C31 | 38.4° | 41.9° |
| C27 | N26 | C25 | H251 | 23.3° | 54.0° |
| C27 | N26 | C25 | H252 | 143.4° | 174.0° |
| N26 | C27 | H272 | H271 | 118.6° | 120.3° |
| N26 | C27 | C28 | H282 | 49.6° | 42.1° |
| N26 | C27 | C28 | H281 | 168.2° | 160.9° |
| C27 | N26 | C32 | H321 | 159.4° | 162.7° |
| C27 | N26 | C32 | H322 | 82.6° | 78.9° |
| C27 | C28 | C29 | H282 | 120.7° | 120.7° |
| C27 | C28 | C29 | H281 | 120.7° | 120.6° |
| C27 | C28 | C29 | N30 | 49.0° | 60.9° |
| C28 | C27 | N26 | C32 | 88.1° | 93.4° |
| C28 | C27 | H272 | H271 | 118.6° | 120.5° |
| C27 | C28 | H282 | H281 | 117.8° | 118.9° |
| C27 | C28 | C29 | H291 | 169.7° | 178.4° |
| C27 | C28 | C29 | H292 | 71.7° | 59.7° |
| C28 | C29 | N30 | H291 | 120.7° | 120.8° |
| C28 | C29 | N30 | H292 | 120.7° | 120.7° |
| C28 | C29 | N30 | C31 | 71.5° | 80.3° |
| C28 | C29 | N30 | C33 | 169.0° | 156.5° |
| C29 | C28 | C27 | H272 | 168.4° | 41.1° |
| C29 | C28 | C27 | H271 | 49.3° | 161.6° |
| C29 | C28 | H282 | H281 | 117.8° | 118.7° |
| C28 | C29 | H291 | H292 | 117.8° | 118.7° |
| C29 | N30 | C31 | C32 | 95.9° | 93.9° |
| C29 | N30 | C31 | C33 | 120.5° | 123.2° |
| C29 | N30 | C33 | C34 | 80.5° | 67.3° |
| N30 | C29 | C28 | H282 | 71.7° | 59.8° |
| N30 | C29 | C28 | H281 | 169.7° | 178.6° |
| N30 | C29 | H291 | H292 | 117.9° | 118.6° |
| C29 | N30 | C31 | H311 | 24.8° | 26.9° |
| C29 | N30 | C31 | H312 | 143.4° | 145.4° |
| C29 | N30 | C33 | H331 | 39.8° | 172.7° |
| C29 | N30 | C33 | H332 | 159.2° | 52.7° |
| C32 | C31 | N30 | H311 | 120.7° | 120.8° |
| C32 | C31 | N30 | H312 | 120.7° | 120.7° |
| C32 | C31 | N30 | C33 | 143.6° | 142.9° |
| C31 | C32 | N26 | H321 | 121.0° | 120.9° |
| C31 | C32 | N26 | H322 | 121.0° | 120.8° |
| C32 | C31 | H311 | H312 | 117.9° | 118.5° |
| C31 | C32 | H321 | H322 | 116.9° | 118.4° |
| C31 | N30 | C33 | C34 | 159.9° | 170.0° |
| N30 | C31 | C32 | N26 | 48.8° | 41.6° |
| C31 | N30 | C29 | H291 | 167.8° | 158.9° |
| C31 | N30 | C29 | H292 | 49.2° | 40.4° |
| N30 | C31 | H311 | H312 | 118.0° | 118.5° |
| N30 | C31 | C32 | H321 | 72.1° | 79.3° |
| N30 | C31 | C32 | H322 | 169.8° | 162.4° |
| C31 | N30 | C33 | H331 | 79.8° | 50.0° |
| C31 | N30 | C33 | H332 | 39.6° | 70.0° |
| N30 | C33 | C34 | H331 | 120.3° | 120.0° |
| N30 | C33 | C34 | H332 | 120.3° | 120.0° |
| N30 | C33 | C34 | C35 | 156.7° | 180.0° |
| C33 | N30 | C29 | H291 | 48.2° | 35.7° |
| C33 | N30 | C29 | H292 | 70.3° | 82.8° |
| C33 | N30 | C31 | H311 | 95.7° | 96.4° |
| C33 | N30 | C31 | H312 | 23.0° | 22.2° |
| N30 | C33 | H331 | H332 | 119.1° | 120.0° |
| N30 | C33 | C34 | H341 | 36.6° | 60.0° |
| N30 | C33 | C34 | H342 | 83.1° | 60.0° |
| C33 | C34 | C35 | H341 | 120.2° | 119.9° |
| C33 | C34 | C35 | H342 | 120.1° | 120.0° |
| C33 | C34 | C35 | O36 | 103.0° | 180.0° |
| C34 | C33 | H331 | H332 | 119.1° | 120.0° |
| C33 | C34 | H341 | H342 | 119.6° | 120.0° |
| C33 | C34 | C35 | H352 | 137.2° | 60.0° |
| C33 | C34 | C35 | H351 | 16.9° | 60.0° |
| C34 | C35 | O36 | H352 | 119.8° | 120.0° |
| C34 | C35 | O36 | H351 | 119.8° | 120.0° |
| C34 | C35 | O36 | C37 | 98.9° | 180.0° |
| C35 | C34 | C33 | H331 | 83.0° | 60.0° |
| C35 | C34 | C33 | H332 | 36.5° | 60.0° |
| C35 | C34 | H341 | H342 | 119.5° | 120.0° |
| C34 | C35 | H352 | H351 | 120.6° | 120.0° |
| C35 | O36 | C37 | C38 | 133.8° | 180.0° |
| C35 | O36 | C37 | O50 | 47.0° | 0.0° |
| O36 | C35 | C34 | H341 | 17.2° | 60.1° |
| O36 | C35 | C34 | H342 | 136.9° | 60.0° |
| O36 | C35 | H352 | H351 | 120.6° | 120.1° |
| O36 | C37 | C38 | C39 | 153.6° | 0.3° |
| O36 | C37 | C38 | O50 | 179.2° | 180.0° |
| O36 | C37 | C38 | C47 | 26.5° | 180.0° |
| C37 | O36 | C35 | H352 | 20.9° | 60.0° |
| C37 | O36 | C35 | H351 | 141.3° | 60.0° |
| C38 | C39 | C40 | H391 | 180.0° | 179.9° |
| C38 | C39 | C40 | O41 | 179.4° | 180.0° |
| C38 | C39 | C40 | C43 | 0.2° | 0.0° |
| C39 | C38 | C47 | C44 | 0.3° | 0.6° |
| C39 | C38 | C37 | C47 | 179.9° | 179.7° |
| C39 | C38 | C37 | O50 | 25.6° | 179.7° |
| C39 | C38 | C47 | H471 | 179.7° | 179.7° |
| C39 | C40 | O41 | C42 | 45.2° | 0.1° |
| C39 | C40 | O41 | C43 | 179.3° | 180.0° |
| C39 | C40 | C43 | C44 | 0.2° | 0.0° |
| C39 | C40 | C43 | O48 | 179.7° | 180.0° |
| C40 | C39 | C38 | C37 | 179.9° | 180.0° |
| C40 | C39 | C38 | C47 | 0.1° | 0.3° |
| C42 | O41 | C40 | C43 | 135.5° | 179.9° |
| O41 | C42 | H421 | H422 | 120.0° | 120.0° |
| O41 | C42 | H421 | H423 | 120.0° | 119.9° |
| O41 | C42 | H422 | H423 | 120.0° | 120.0° |
| O41 | C40 | C43 | C44 | 179.5° | 180.0° |
| O41 | C40 | C43 | O48 | 1.0° | 0.0° |
| O41 | C40 | C39 | H391 | 0.6° | 0.1° |
| C40 | O41 | C42 | H421 | 180.0° | 60.0° |
| C40 | O41 | C42 | H422 | 60.0° | 180.0° |
| C40 | O41 | C42 | H423 | 60.0° | 59.9° |
| C40 | C43 | C44 | O45 | 179.6° | 180.0° |
| C40 | C43 | C44 | C47 | 0.0° | 0.3° |
| C40 | C43 | C44 | O48 | 179.5° | 180.0° |
| C40 | C43 | O48 | C49 | 73.0° | 90.0° |
| C43 | C40 | C39 | H391 | 179.9° | 179.9° |
| C46 | O45 | C44 | C47 | 50.6° | 0.2° |
| C46 | O45 | C44 | C43 | 129.7° | 180.0° |
| O45 | C46 | H463 | H461 | 120.0° | 120.0° |
| O45 | C46 | H463 | H462 | 120.0° | 119.9° |
| O45 | C46 | H461 | H462 | 120.0° | 120.0° |
| O45 | C44 | C47 | C43 | 179.7° | 179.8° |
| O45 | C44 | C43 | O48 | 0.1° | 0.0° |
| O45 | C44 | C47 | C38 | 179.9° | 179.7° |
| C44 | O45 | C46 | H463 | 180.0° | 180.0° |
| C44 | O45 | C46 | H461 | 60.0° | 60.0° |
| C44 | O45 | C46 | H462 | 60.0° | 60.0° |
| O45 | C44 | C47 | H471 | 0.1° | 0.0° |
| C47 | C44 | C43 | O48 | 179.5° | 179.8° |
| C44 | C47 | C38 | C37 | 179.8° | 179.7° |
| C44 | C47 | C38 | H471 | 180.0° | 179.7° |
| C44 | C43 | O48 | C49 | 106.5° | 90.0° |
| C43 | C44 | C47 | C38 | 0.2° | 0.6° |
| C43 | C44 | C47 | H471 | 179.8° | 179.7° |
| C43 | O48 | C49 | H491 | 180.0° | 60.1° |
| C43 | O48 | C49 | H493 | 60.0° | 60.0° |
| C43 | O48 | C49 | H492 | 60.0° | 180.0° |
| O48 | C49 | H491 | H493 | 120.0° | 120.0° |
| O48 | C49 | H491 | H492 | 120.0° | 119.9° |
| O48 | C49 | H493 | H492 | 120.0° | 120.0° |
| C37 | C38 | C39 | H391 | 0.1° | 0.1° |
| C37 | C38 | C47 | H471 | 0.2° | 0.0° |
| O50 | C37 | C38 | C47 | 154.4° | 0.0° |
| O22 | C21 | O51 | C20 | 179.9° | 180.0° |
| O22 | C21 | C20 | C52 | 21.7° | 0.0° |
| C21 | O22 | C23 | H231 | 178.8° | 60.0° |
| C21 | O22 | C23 | H232 | 59.0° | 60.0° |
| O51 | C21 | C20 | C52 | 158.4° | 180.0° |
| C21 | C20 | C52 | C03 | 179.9° | 180.0° |
| C21 | C20 | C19 | H191 | 0.4° | 0.0° |
| C21 | C20 | C52 | H521 | 0.1° | 0.0° |
| C20 | C52 | C03 | H521 | 180.0° | 179.9° |
| C52 | C20 | C19 | H191 | 179.2° | 180.0° |
| C10 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C10 | C11 | H111 | 179.7° | 180.0° |
| C18 | C10 | C09 | H091 | 75.5° | 30.0° |
| C18 | C10 | C09 | H092 | 45.4° | 150.0° |
| C32 | N26 | C25 | H251 | 101.2° | 74.2° |
| C32 | N26 | C25 | H252 | 18.9° | 45.7° |
| C32 | N26 | C27 | H272 | 151.5° | 26.3° |
| C32 | N26 | C27 | H271 | 32.4° | 146.7° |
| N26 | C32 | C31 | H311 | 71.8° | 79.1° |
| N26 | C32 | C31 | H312 | 169.5° | 162.3° |
| N26 | C32 | H321 | H322 | 117.0° | 118.4° |
| C47 | C38 | C39 | H391 | 179.9° | 179.8° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H063 | C06 | H061 | H062 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
| H231 | C23 | C24 | H241 | 179.1° | 59.9° |
| H231 | C23 | C24 | H242 | 58.6° | 180.0° |
| H232 | C23 | C24 | H241 | 61.1° | 180.0° |
| H232 | C23 | C24 | H242 | 178.3° | 60.0° |
| H241 | C24 | C25 | H251 | 55.0° | 179.9° |
| H241 | C24 | C25 | H252 | 175.1° | 60.0° |
| H242 | C24 | C25 | H251 | 65.5° | 60.0° |
| H242 | C24 | C25 | H252 | 54.6° | 179.9° |
| H272 | C27 | C28 | H282 | 70.9° | 161.7° |
| H272 | C27 | C28 | H281 | 47.7° | 79.4° |
| H271 | C27 | C28 | H282 | 170.0° | 77.8° |
| H271 | C27 | C28 | H281 | 71.4° | 41.1° |
| H282 | C28 | C29 | H291 | 49.0° | 60.9° |
| H282 | C28 | C29 | H292 | 167.6° | 179.6° |
| H281 | C28 | C29 | H291 | 69.6° | 57.9° |
| H281 | C28 | C29 | H292 | 49.0° | 60.8° |
| H311 | C31 | C32 | H321 | 167.2° | 160.0° |
| H311 | C31 | C32 | H322 | 49.1° | 41.6° |
| H312 | C31 | C32 | H321 | 48.5° | 41.4° |
| H312 | C31 | C32 | H322 | 69.5° | 76.9° |
| H331 | C33 | C34 | H341 | 156.9° | 60.0° |
| H331 | C33 | C34 | H342 | 37.2° | 180.0° |
| H332 | C33 | C34 | H341 | 83.7° | 179.9° |
| H332 | C33 | C34 | H342 | 156.6° | 60.0° |
| H341 | C34 | C35 | H352 | 102.6° | 179.9° |
| H341 | C34 | C35 | H351 | 137.0° | 59.9° |
| H342 | C34 | C35 | H352 | 17.1° | 60.0° |
| H342 | C34 | C35 | H351 | 103.3° | 180.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
| H463 | C46 | H461 | H462 | 120.0° | 120.1° |
| H491 | C49 | H493 | H492 | 120.0° | 120.0° |
