WTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C07 | N06 | sing | 1.35Å | 1.50Å | |
| O08 | C07 | doub | 1.21Å | 1.19Å | |
| C09 | C07 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | sing | 1.51Å | 1.57Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| F15 | C14 | sing | 1.35Å | 1.37Å | |
| C16 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| N18 | C09 | sing | 1.46Å | 1.46Å | |
| C19 | N18 | sing | 1.35Å | 1.49Å | |
| O20 | C19 | doub | 1.21Å | 1.18Å | |
| O21 | C19 | sing | 1.35Å | 1.43Å | |
| C22 | O21 | sing | 1.45Å | 1.43Å | |
| C23 | C22 | sing | 1.51Å | 1.57Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| C29 | C05 | sing | 1.51Å | 1.54Å | |
| O30 | C29 | doub | 1.21Å | 1.19Å | |
| N31 | C29 | sing | 1.35Å | 1.48Å | |
| C32 | N31 | sing | 1.47Å | 1.46Å | |
| C34 | C33 | sing | 1.53Å | 1.54Å | |
| C35 | C34 | sing | 1.54Å | 1.48Å | |
| C36 | C35 | sing | 1.55Å | 1.46Å | |
| C37 | C36 | sing | 1.55Å | 1.53Å | |
| O38 | C37 | sing | 1.44Å | 1.47Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C39 | C32 | sing | 1.51Å | 1.53Å | |
| C40 | C39 | doub | 1.33Å | 1.56Å | |
| C41 | C40 | sing | 1.52Å | 1.50Å | |
| C42 | C41 | sing | 1.54Å | 1.52Å | |
| O43 | C42 | sing | 1.45Å | 1.46Å | |
| C44 | O43 | sing | 1.34Å | 1.45Å | |
| O45 | C44 | doub | 1.21Å | 1.18Å | |
| C11 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | O38 | sing | 1.43Å | 1.43Å | |
| C40 | C44 | sing | 1.47Å | 1.50Å | |
| H051 | C05 | sing | 1.09Å | 1.10Å | |
| H091 | C09 | sing | 1.09Å | 1.10Å | |
| H321 | C32 | sing | 1.09Å | 1.10Å | |
| H341 | C34 | sing | 1.09Å | 1.10Å | |
| H011 | C01 | sing | 1.09Å | 1.10Å | |
| H012 | C01 | sing | 1.09Å | 1.10Å | |
| H013 | C01 | sing | 1.09Å | 1.10Å | |
| H021 | C02 | sing | 1.09Å | 1.10Å | |
| H031 | C03 | sing | 1.09Å | 1.10Å | |
| H032 | C03 | sing | 1.09Å | 1.10Å | |
| H033 | C03 | sing | 1.09Å | 1.10Å | |
| H041 | C04 | sing | 1.09Å | 1.10Å | |
| H042 | C04 | sing | 1.09Å | 1.10Å | |
| H061 | N06 | sing | 0.97Å | 1.00Å | |
| H101 | C10 | sing | 1.09Å | 1.10Å | |
| H102 | C10 | sing | 1.09Å | 1.10Å | |
| H121 | C12 | sing | 1.08Å | 1.08Å | |
| H131 | C13 | sing | 1.08Å | 1.08Å | |
| H161 | C16 | sing | 1.08Å | 1.08Å | |
| H171 | C17 | sing | 1.08Å | 1.08Å | |
| H181 | N18 | sing | 0.97Å | 1.00Å | |
| H221 | C22 | sing | 1.09Å | 1.10Å | |
| H222 | C22 | sing | 1.09Å | 1.10Å | |
| H241 | C24 | sing | 1.08Å | 1.08Å | |
| H251 | C25 | sing | 1.08Å | 1.08Å | |
| H261 | C26 | sing | 1.08Å | 1.08Å | |
| H271 | C27 | sing | 1.08Å | 1.08Å | |
| H281 | C28 | sing | 1.08Å | 1.08Å | |
| H311 | N31 | sing | 0.97Å | 1.00Å | |
| H331 | C33 | sing | 1.09Å | 1.10Å | |
| H332 | C33 | 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 | |
| H391 | C39 | sing | 1.08Å | 1.08Å | |
| H411 | C41 | sing | 1.09Å | 1.10Å | |
| H412 | C41 | sing | 1.09Å | 1.10Å | |
| H421 | C42 | sing | 1.09Å | 1.10Å | |
| H422 | C42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.5° | 109.5° |
| C01 | C02 | C04 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| C03 | C02 | C04 | 109.5° | 109.5° |
| C03 | C02 | H021 | 109.6° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C04 | C05 | 109.4° | 109.4° |
| C04 | C02 | H021 | 109.3° | 109.5° |
| C02 | C04 | H041 | 109.5° | 109.5° |
| C02 | C04 | H042 | 109.5° | 109.5° |
| C04 | C05 | N06 | 109.5° | 109.5° |
| C04 | C05 | C29 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.2° | 109.5° |
| C05 | C04 | H041 | 109.5° | 109.5° |
| C05 | C04 | H042 | 109.5° | 109.5° |
| N06 | C07 | O08 | 120.0° | 120.0° |
| N06 | C07 | C09 | 120.0° | 120.0° |
| C07 | N06 | C05 | 120.1° | 120.0° |
| C07 | N06 | H061 | 119.9° | 120.0° |
| O08 | C07 | C09 | 120.0° | 120.0° |
| C07 | C09 | C10 | 109.5° | 109.5° |
| C07 | C09 | N18 | 109.5° | 109.5° |
| C07 | C09 | H091 | 108.9° | 109.5° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | C09 | 109.5° | 109.5° |
| C10 | C11 | C17 | 119.9° | 120.0° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | C17 | 119.9° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C13 | C14 | F15 | 119.9° | 120.1° |
| C13 | C14 | C16 | 120.1° | 119.9° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| F15 | C14 | C16 | 120.0° | 120.0° |
| C14 | C16 | C17 | 120.0° | 120.0° |
| C14 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | C11 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C10 | C09 | N18 | 109.5° | 109.5° |
| C10 | C09 | H091 | 109.2° | 109.5° |
| C09 | C10 | H101 | 109.4° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | N18 | C19 | 120.0° | 120.0° |
| N18 | C09 | H091 | 110.1° | 109.5° |
| C09 | N18 | H181 | 120.0° | 120.0° |
| N18 | C19 | O20 | 120.0° | 120.0° |
| N18 | C19 | O21 | 119.9° | 120.0° |
| C19 | N18 | H181 | 120.0° | 120.0° |
| O20 | C19 | O21 | 119.9° | 120.0° |
| C19 | O21 | C22 | 114.0° | 117.0° |
| O21 | C22 | C23 | 109.4° | 109.5° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.5° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | C28 | 119.9° | 120.0° |
| C23 | C22 | H221 | 109.5° | 109.4° |
| C23 | C22 | H222 | 109.5° | 109.5° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | C28 | 119.9° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.1° |
| C24 | C25 | H251 | 120.0° | 119.9° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C26 | C25 | H251 | 120.0° | 120.0° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C27 | C28 | C23 | 120.0° | 120.0° |
| C28 | C27 | H271 | 120.0° | 120.0° |
| C27 | C28 | H281 | 120.0° | 120.0° |
| N06 | C05 | C29 | 109.5° | 109.4° |
| N06 | C05 | H051 | 110.2° | 109.5° |
| C05 | N06 | H061 | 120.0° | 120.0° |
| C05 | C29 | O30 | 119.9° | 120.0° |
| C05 | C29 | N31 | 119.9° | 120.0° |
| C29 | C05 | H051 | 109.0° | 109.5° |
| O30 | C29 | N31 | 120.0° | 120.0° |
| C29 | N31 | C32 | 120.0° | 120.0° |
| C29 | N31 | H311 | 120.0° | 120.0° |
| N31 | C32 | C33 | 109.5° | 109.4° |
| N31 | C32 | C39 | 109.5° | 109.5° |
| N31 | C32 | H321 | 110.1° | 109.5° |
| C32 | N31 | H311 | 120.0° | 120.0° |
| C33 | C34 | C35 | 109.4° | 109.9° |
| C34 | C33 | C32 | 109.5° | 109.5° |
| C33 | C34 | O38 | 109.4° | 109.8° |
| C33 | C34 | H341 | 108.7° | 109.8° |
| C34 | C33 | H331 | 109.5° | 109.5° |
| C34 | C33 | H332 | 109.5° | 109.5° |
| C34 | C35 | C36 | 106.4° | 102.3° |
| C35 | C34 | O38 | 109.7° | 107.6° |
| C35 | C34 | H341 | 109.5° | 109.9° |
| C34 | C35 | H351 | 110.2° | 110.8° |
| C34 | C35 | H352 | 110.3° | 110.9° |
| C35 | C36 | C37 | 106.4° | 101.0° |
| C36 | C35 | H351 | 110.2° | 110.8° |
| C36 | C35 | H352 | 110.2° | 110.9° |
| C35 | C36 | H361 | 110.3° | 111.2° |
| C35 | C36 | H362 | 110.2° | 111.1° |
| C36 | C37 | O38 | 106.4° | 105.1° |
| C37 | C36 | H361 | 110.2° | 111.1° |
| C37 | C36 | H362 | 110.3° | 111.1° |
| C36 | C37 | H371 | 110.3° | 110.3° |
| C36 | C37 | H372 | 110.2° | 110.3° |
| C37 | O38 | C34 | 105.6° | 110.0° |
| O38 | C37 | H371 | 110.2° | 110.3° |
| O38 | C37 | H372 | 110.3° | 110.3° |
| C33 | C32 | C39 | 109.6° | 109.5° |
| C33 | C32 | H321 | 109.2° | 109.5° |
| C32 | C33 | H331 | 109.5° | 109.5° |
| C32 | C33 | H332 | 109.5° | 109.5° |
| C32 | C39 | C40 | 112.9° | 120.0° |
| C39 | C32 | H321 | 109.1° | 109.5° |
| C32 | C39 | H391 | 123.5° | 120.0° |
| C39 | C40 | C41 | 126.7° | 126.8° |
| C39 | C40 | C44 | 126.6° | 126.8° |
| C40 | C39 | H391 | 123.6° | 120.0° |
| C40 | C41 | C42 | 106.6° | 104.1° |
| C41 | C40 | C44 | 106.2° | 106.4° |
| C40 | C41 | H411 | 110.2° | 110.5° |
| C40 | C41 | H412 | 110.2° | 110.5° |
| C41 | C42 | O43 | 106.7° | 106.5° |
| C42 | C41 | H411 | 110.2° | 110.5° |
| C42 | C41 | H412 | 110.2° | 110.5° |
| C41 | C42 | H421 | 110.2° | 110.0° |
| C41 | C42 | H422 | 110.2° | 110.0° |
| C42 | O43 | C44 | 107.9° | 111.5° |
| O43 | C42 | H421 | 110.2° | 110.0° |
| O43 | C42 | H422 | 110.2° | 110.0° |
| O43 | C44 | O45 | 126.0° | 124.3° |
| O43 | C44 | C40 | 108.0° | 111.4° |
| O45 | C44 | C40 | 126.0° | 124.3° |
| C11 | C17 | H171 | 120.0° | 120.0° |
| C23 | C28 | H281 | 120.0° | 120.0° |
| O38 | C34 | H341 | 110.2° | 109.8° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.4° | 109.4° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H331 | C33 | H332 | 109.4° | 109.4° |
| H351 | C35 | H352 | 109.4° | 110.9° |
| H361 | C36 | H362 | 109.4° | 110.9° |
| H371 | C37 | H372 | 109.4° | 110.3° |
| H411 | C41 | H412 | 109.5° | 110.5° |
| H421 | C42 | H422 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 120.0° | 120.0° |
| C01 | C02 | C03 | H021 | 120.1° | 120.0° |
| C01 | C02 | C04 | H021 | 119.9° | 120.0° |
| C01 | C02 | C04 | C05 | 141.1° | 66.2° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 180.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H033 | 60.0° | 60.0° |
| C01 | C02 | C04 | H041 | 21.1° | 173.8° |
| C01 | C02 | C04 | H042 | 98.9° | 53.8° |
| C03 | C02 | C04 | H021 | 120.0° | 120.0° |
| C03 | C02 | C04 | C05 | 98.9° | 173.8° |
| C03 | C02 | C01 | H011 | 180.0° | 65.7° |
| C03 | C02 | C01 | H012 | 60.0° | 54.3° |
| C03 | C02 | C01 | H013 | 60.0° | 174.3° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 141.1° | 53.8° |
| C03 | C02 | C04 | H042 | 21.1° | 66.2° |
| C02 | C04 | C05 | H041 | 120.0° | 120.0° |
| C02 | C04 | C05 | H042 | 120.0° | 120.0° |
| C02 | C04 | C05 | N06 | 161.1° | 177.0° |
| C02 | C04 | C05 | C29 | 78.9° | 63.1° |
| C02 | C04 | C05 | H051 | 40.4° | 57.0° |
| C04 | C02 | C01 | H011 | 59.9° | 54.3° |
| C04 | C02 | C01 | H012 | 179.9° | 174.3° |
| C04 | C02 | C01 | H013 | 60.1° | 65.7° |
| C04 | C02 | C03 | H031 | 59.9° | 60.0° |
| C04 | C02 | C03 | H032 | 60.0° | 60.0° |
| C04 | C02 | C03 | H033 | 180.0° | 180.0° |
| C02 | C04 | H041 | H042 | 120.0° | 120.0° |
| C04 | C05 | N06 | C07 | 79.8° | 82.4° |
| C04 | C05 | N06 | C29 | 120.0° | 120.0° |
| C04 | C05 | N06 | H051 | 120.1° | 120.0° |
| C04 | C05 | C29 | H051 | 119.4° | 120.1° |
| C04 | C05 | C29 | O30 | 23.8° | 98.6° |
| C04 | C05 | C29 | N31 | 151.3° | 81.4° |
| C05 | C04 | C02 | H021 | 21.2° | 53.8° |
| C05 | C04 | H041 | H042 | 120.0° | 120.0° |
| C04 | C05 | N06 | H061 | 100.2° | 97.7° |
| N06 | C07 | O08 | C09 | 177.3° | 180.0° |
| N06 | C07 | C09 | C10 | 155.6° | 60.0° |
| N06 | C07 | C09 | N18 | 84.3° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C29 | 160.1° | 157.6° |
| C07 | N06 | C05 | H051 | 40.3° | 37.6° |
| N06 | C07 | C09 | H091 | 36.1° | 60.0° |
| O08 | C07 | C09 | C10 | 27.2° | 120.0° |
| O08 | C07 | C09 | N18 | 92.9° | 0.0° |
| O08 | C07 | N06 | C05 | 8.5° | 5.1° |
| O08 | C07 | C09 | H091 | 146.6° | 120.0° |
| O08 | C07 | N06 | H061 | 171.5° | 174.9° |
| C07 | C09 | C10 | C11 | 124.8° | 175.0° |
| C07 | C09 | C10 | N18 | 120.1° | 120.0° |
| C07 | C09 | C10 | H091 | 119.3° | 120.0° |
| C07 | C09 | N18 | H091 | 119.8° | 120.0° |
| C07 | C09 | N18 | C19 | 83.9° | 155.0° |
| C09 | C07 | N06 | C05 | 174.2° | 174.9° |
| C09 | C07 | N06 | H061 | 5.8° | 5.2° |
| C07 | C09 | C10 | H101 | 4.8° | 65.0° |
| C07 | C09 | C10 | H102 | 115.2° | 55.0° |
| C07 | C09 | N18 | H181 | 96.1° | 25.0° |
| C10 | C11 | C12 | C17 | 173.1° | 179.8° |
| C10 | C11 | C12 | C13 | 172.1° | 180.0° |
| C10 | C11 | C17 | C16 | 171.7° | 179.8° |
| C11 | C10 | C09 | H101 | 120.0° | 120.0° |
| C11 | C10 | C09 | H102 | 120.0° | 120.0° |
| C11 | C10 | C09 | N18 | 115.1° | 65.0° |
| C11 | C10 | C09 | H091 | 5.5° | 55.0° |
| C11 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | C11 | C12 | H121 | 8.0° | 0.0° |
| C10 | C11 | C17 | H171 | 8.3° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.1° |
| C12 | C11 | C17 | C16 | 1.4° | 0.5° |
| C12 | C11 | C10 | C09 | 121.2° | 89.8° |
| C12 | C11 | C10 | H101 | 1.2° | 150.2° |
| C12 | C11 | C10 | H102 | 118.8° | 30.3° |
| C11 | C12 | C13 | H131 | 178.9° | 180.0° |
| C12 | C11 | C17 | H171 | 178.6° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | F15 | 178.3° | 180.0° |
| C12 | C13 | C14 | C16 | 1.4° | 0.0° |
| C13 | C12 | C11 | C17 | 1.1° | 0.2° |
| C13 | C14 | F15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C16 | C17 | 1.8° | 0.2° |
| C14 | C13 | C12 | H121 | 178.9° | 180.0° |
| C13 | C14 | C16 | H161 | 178.2° | 179.9° |
| F15 | C14 | C16 | C17 | 177.9° | 179.7° |
| F15 | C14 | C13 | H131 | 1.7° | 0.1° |
| F15 | C14 | C16 | H161 | 2.1° | 0.0° |
| C14 | C16 | C17 | H161 | 180.0° | 179.7° |
| C14 | C16 | C17 | C11 | 1.8° | 0.5° |
| C16 | C14 | C13 | H131 | 178.6° | 179.9° |
| C14 | C16 | C17 | H171 | 178.2° | 179.7° |
| C16 | C17 | C11 | H171 | 180.0° | 179.8° |
| C10 | C09 | N18 | H091 | 120.1° | 120.0° |
| C10 | C09 | N18 | C19 | 36.2° | 85.0° |
| C09 | C10 | C11 | C17 | 65.7° | 90.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | C09 | N18 | H181 | 143.8° | 95.0° |
| C09 | N18 | C19 | H181 | 180.0° | 179.9° |
| C09 | N18 | C19 | O20 | 13.3° | 0.1° |
| C09 | N18 | C19 | O21 | 171.7° | 180.0° |
| N18 | C09 | C10 | H101 | 124.9° | 55.0° |
| N18 | C09 | C10 | H102 | 4.9° | 175.0° |
| N18 | C19 | O20 | O21 | 175.0° | 179.9° |
| N18 | C19 | O21 | C22 | 164.9° | 179.9° |
| C19 | N18 | C09 | H091 | 156.3° | 35.0° |
| O20 | C19 | O21 | C22 | 20.1° | 0.1° |
| O20 | C19 | N18 | H181 | 166.7° | 180.0° |
| C19 | O21 | C22 | C23 | 169.1° | 179.9° |
| O21 | C19 | N18 | H181 | 8.3° | 0.1° |
| C19 | O21 | C22 | H221 | 49.1° | 60.0° |
| C19 | O21 | C22 | H222 | 70.9° | 60.0° |
| O21 | C22 | C23 | H221 | 120.0° | 120.0° |
| O21 | C22 | C23 | H222 | 120.0° | 120.1° |
| O21 | C22 | C23 | C24 | 87.4° | 89.7° |
| O21 | C22 | C23 | C28 | 99.0° | 90.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C23 | C24 | C28 | 173.6° | 179.7° |
| C22 | C23 | C24 | C25 | 172.7° | 180.0° |
| C22 | C23 | C28 | C27 | 172.7° | 179.9° |
| C23 | C22 | H221 | H222 | 120.0° | 120.0° |
| C22 | C23 | C24 | H241 | 7.3° | 0.0° |
| C22 | C23 | C28 | H281 | 7.3° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.9° | 0.0° |
| C24 | C23 | C28 | C27 | 0.8° | 0.5° |
| C24 | C23 | C22 | H221 | 152.6° | 150.3° |
| C24 | C23 | C22 | H222 | 32.6° | 30.4° |
| C23 | C24 | C25 | H251 | 179.1° | 179.9° |
| C24 | C23 | C28 | H281 | 179.2° | 179.7° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.9° | 0.0° |
| C25 | C24 | C23 | C28 | 0.9° | 0.3° |
| C24 | C25 | C26 | H261 | 179.1° | 179.9° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.8° | 0.2° |
| C26 | C25 | C24 | H241 | 179.1° | 179.9° |
| C25 | C26 | C27 | H271 | 179.2° | 180.0° |
| C26 | C27 | C28 | H271 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 0.8° | 0.4° |
| C27 | C26 | C25 | H251 | 179.1° | 180.0° |
| C26 | C27 | C28 | H281 | 179.2° | 179.7° |
| C27 | C28 | C23 | H281 | 180.0° | 179.9° |
| C28 | C27 | C26 | H261 | 179.1° | 179.9° |
| N06 | C05 | C29 | H051 | 120.6° | 120.0° |
| N06 | C05 | C29 | O30 | 96.3° | 21.3° |
| N06 | C05 | C29 | N31 | 88.7° | 158.6° |
| N06 | C05 | C04 | H041 | 78.9° | 63.1° |
| N06 | C05 | C04 | H042 | 41.1° | 56.9° |
| C05 | C29 | O30 | N31 | 175.1° | 180.0° |
| C05 | C29 | N31 | C32 | 168.8° | 174.4° |
| C29 | C05 | C04 | H041 | 41.1° | 56.9° |
| C29 | C05 | C04 | H042 | 161.1° | 176.9° |
| C29 | C05 | N06 | H061 | 19.9° | 22.3° |
| C05 | C29 | N31 | H311 | 11.2° | 5.7° |
| O30 | C29 | N31 | C32 | 6.3° | 5.6° |
| O30 | C29 | C05 | H051 | 143.2° | 141.3° |
| O30 | C29 | N31 | H311 | 173.7° | 174.3° |
| C29 | N31 | C32 | H311 | 180.0° | 179.9° |
| C29 | N31 | C32 | C33 | 73.8° | 157.0° |
| C29 | N31 | C32 | C39 | 166.1° | 82.9° |
| N31 | C29 | C05 | H051 | 31.9° | 38.7° |
| C29 | N31 | C32 | H321 | 46.2° | 37.0° |
| N31 | C32 | C33 | C34 | 179.0° | 65.0° |
| N31 | C32 | C33 | C39 | 120.1° | 120.0° |
| N31 | C32 | C33 | H321 | 120.6° | 120.0° |
| N31 | C32 | C39 | H321 | 120.5° | 120.0° |
| N31 | C32 | C39 | C40 | 99.7° | 124.6° |
| N31 | C32 | C33 | H331 | 59.0° | 55.0° |
| N31 | C32 | C33 | H332 | 61.0° | 175.0° |
| N31 | C32 | C39 | H391 | 80.4° | 55.5° |
| C33 | C34 | C35 | O38 | 120.0° | 119.5° |
| C33 | C34 | C35 | H341 | 119.0° | 120.9° |
| C33 | C34 | C35 | C36 | 133.4° | 140.8° |
| C33 | C34 | O38 | C37 | 142.8° | 117.8° |
| C34 | C33 | C32 | H331 | 120.0° | 120.0° |
| C34 | C33 | C32 | H332 | 120.0° | 120.0° |
| C34 | C33 | C32 | C39 | 59.0° | 175.0° |
| C33 | C34 | O38 | H341 | 119.5° | 120.8° |
| C34 | C33 | C32 | H321 | 60.4° | 55.0° |
| C34 | C33 | H331 | H332 | 120.0° | 120.0° |
| C33 | C34 | C35 | H351 | 13.9° | 22.7° |
| C33 | C34 | C35 | H352 | 107.1° | 100.9° |
| C34 | C35 | C36 | H351 | 119.5° | 118.2° |
| C34 | C35 | C36 | H352 | 119.5° | 118.2° |
| C34 | C35 | C36 | C37 | 1.4° | 34.1° |
| C35 | C34 | O38 | C37 | 22.9° | 1.8° |
| C35 | C34 | C33 | C32 | 142.4° | 175.4° |
| C35 | C34 | O38 | H341 | 120.6° | 119.6° |
| C35 | C34 | C33 | H331 | 22.4° | 64.6° |
| C35 | C34 | C33 | H332 | 97.6° | 55.4° |
| C34 | C35 | H351 | H352 | 121.4° | 123.5° |
| C34 | C35 | C36 | H361 | 118.1° | 152.1° |
| C34 | C35 | C36 | H362 | 121.0° | 83.8° |
| C35 | C36 | C37 | H361 | 119.6° | 118.0° |
| C35 | C36 | C37 | H362 | 119.5° | 117.9° |
| C35 | C36 | C37 | O38 | 15.1° | 36.4° |
| C36 | C35 | C34 | O38 | 13.4° | 21.3° |
| C36 | C35 | C34 | H341 | 107.6° | 98.2° |
| C36 | C35 | H351 | H352 | 121.4° | 123.6° |
| C35 | C36 | H361 | H362 | 121.4° | 124.2° |
| C35 | C36 | C37 | H371 | 134.6° | 82.5° |
| C35 | C36 | C37 | H372 | 104.5° | 155.3° |
| C36 | C37 | O38 | H371 | 119.5° | 118.9° |
| C36 | C37 | O38 | H372 | 119.5° | 118.9° |
| C36 | C37 | O38 | C34 | 23.1° | 24.4° |
| C37 | C36 | C35 | H351 | 120.9° | 84.0° |
| C37 | C36 | C35 | H352 | 118.1° | 152.4° |
| C37 | C36 | H361 | H362 | 121.4° | 124.2° |
| C36 | C37 | H371 | H372 | 121.4° | 122.2° |
| C37 | O38 | C34 | H341 | 97.7° | 121.4° |
| O38 | C37 | C36 | H361 | 104.5° | 154.4° |
| O38 | C37 | C36 | H362 | 134.6° | 81.5° |
| O38 | C37 | H371 | H372 | 121.4° | 122.1° |
| C33 | C32 | C39 | H321 | 119.4° | 120.1° |
| C33 | C32 | C39 | C40 | 140.3° | 115.5° |
| C32 | C33 | C34 | O38 | 97.4° | 66.5° |
| C32 | C33 | C34 | H341 | 22.9° | 54.4° |
| C33 | C32 | N31 | H311 | 106.2° | 23.0° |
| C32 | C33 | H331 | H332 | 120.0° | 120.0° |
| C33 | C32 | C39 | H391 | 39.7° | 64.5° |
| C32 | C39 | C40 | H391 | 180.0° | 180.0° |
| C32 | C39 | C40 | C41 | 151.1° | 173.5° |
| C32 | C39 | C40 | C44 | 38.0° | 6.2° |
| C39 | C32 | N31 | H311 | 13.9° | 97.0° |
| C39 | C32 | C33 | H331 | 61.1° | 65.0° |
| C39 | C32 | C33 | H332 | 179.0° | 55.0° |
| C39 | C40 | C41 | C44 | 172.4° | 179.8° |
| C39 | C40 | C41 | C42 | 172.9° | 180.0° |
| C39 | C40 | C44 | O43 | 159.8° | 179.8° |
| C39 | C40 | C44 | O45 | 21.2° | 0.0° |
| C40 | C39 | C32 | H321 | 20.8° | 4.6° |
| C39 | C40 | C41 | H411 | 53.3° | 61.3° |
| C39 | C40 | C41 | H412 | 67.6° | 61.3° |
| C40 | C41 | C42 | H411 | 119.6° | 118.6° |
| C40 | C41 | C42 | H412 | 119.6° | 118.7° |
| C40 | C41 | C42 | O43 | 13.2° | 0.0° |
| C41 | C40 | C44 | O43 | 12.6° | 0.5° |
| C41 | C40 | C44 | O45 | 166.3° | 179.7° |
| C41 | C40 | C39 | H391 | 28.9° | 6.5° |
| C40 | C41 | H411 | H412 | 121.4° | 122.6° |
| C40 | C41 | C42 | H421 | 132.7° | 119.2° |
| C40 | C41 | C42 | H422 | 106.4° | 119.2° |
| C41 | C42 | O43 | H421 | 119.6° | 119.3° |
| C41 | C42 | O43 | H422 | 119.6° | 119.2° |
| C41 | C42 | O43 | C44 | 21.3° | 0.3° |
| C42 | C41 | C40 | C44 | 0.5° | 0.3° |
| C42 | C41 | H411 | H412 | 121.3° | 122.7° |
| C41 | C42 | H421 | H422 | 121.3° | 121.5° |
| C42 | O43 | C44 | O45 | 157.6° | 179.7° |
| C42 | O43 | C44 | C40 | 21.3° | 0.5° |
| O43 | C42 | C41 | H411 | 106.4° | 118.6° |
| O43 | C42 | C41 | H412 | 132.7° | 118.7° |
| O43 | C42 | H421 | H422 | 121.3° | 121.5° |
| O43 | C44 | O45 | C40 | 178.7° | 179.8° |
| C44 | O43 | C42 | H421 | 140.9° | 119.6° |
| C44 | O43 | C42 | H422 | 98.2° | 118.9° |
| C17 | C11 | C10 | H101 | 174.4° | 30.0° |
| C17 | C11 | C10 | H102 | 54.4° | 150.0° |
| C17 | C11 | C12 | H121 | 178.9° | 179.8° |
| C11 | C17 | C16 | H161 | 178.2° | 179.8° |
| C28 | C23 | C22 | H221 | 21.0° | 30.0° |
| C28 | C23 | C22 | H222 | 141.0° | 149.9° |
| C28 | C23 | C24 | H241 | 179.1° | 179.7° |
| C23 | C28 | C27 | H271 | 179.2° | 179.8° |
| O38 | C34 | C33 | H331 | 142.5° | 53.6° |
| O38 | C34 | C33 | H332 | 22.6° | 173.5° |
| O38 | C34 | C35 | H351 | 106.1° | 96.9° |
| O38 | C34 | C35 | H352 | 132.9° | 139.6° |
| C34 | O38 | C37 | H371 | 142.6° | 94.5° |
| C34 | O38 | C37 | H372 | 96.5° | 143.3° |
| C44 | C40 | C39 | H391 | 142.0° | 173.8° |
| C44 | C40 | C41 | H411 | 119.1° | 118.9° |
| C44 | C40 | C41 | H412 | 120.0° | 118.4° |
| H051 | C05 | C04 | H041 | 160.4° | 176.9° |
| H051 | C05 | C04 | H042 | 79.6° | 63.1° |
| H051 | C05 | N06 | H061 | 139.7° | 142.3° |
| H091 | C09 | C10 | H101 | 114.5° | 175.0° |
| H091 | C09 | C10 | H102 | 125.6° | 65.0° |
| H091 | C09 | N18 | H181 | 23.7° | 145.0° |
| H321 | C32 | N31 | H311 | 133.8° | 143.0° |
| H321 | C32 | C33 | H331 | 179.6° | 175.0° |
| H321 | C32 | C33 | H332 | 59.6° | 65.0° |
| H321 | C32 | C39 | H391 | 159.2° | 175.4° |
| H341 | C34 | C33 | H331 | 97.1° | 174.4° |
| H341 | C34 | C33 | H332 | 142.9° | 65.6° |
| H341 | C34 | C35 | H351 | 132.9° | 143.6° |
| H341 | C34 | C35 | H352 | 11.9° | 20.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 59.8° | 174.3° |
| H012 | C01 | C02 | H021 | 60.1° | 65.7° |
| H013 | C01 | C02 | H021 | 179.8° | 54.3° |
| H021 | C02 | C03 | H031 | 59.9° | 179.9° |
| H021 | C02 | C03 | H032 | 179.9° | 60.0° |
| H021 | C02 | C03 | H033 | 60.1° | 60.0° |
| H021 | C02 | C04 | H041 | 98.8° | 66.1° |
| H021 | C02 | C04 | H042 | 141.2° | 173.8° |
| H031 | C03 | H032 | H033 | 120.0° | 120.0° |
| H121 | C12 | C13 | H131 | 1.1° | 0.1° |
| H161 | C16 | C17 | H171 | 1.8° | 0.0° |
| H241 | C24 | C25 | H251 | 0.9° | 0.1° |
| H251 | C25 | C26 | H261 | 0.9° | 0.1° |
| H261 | C26 | C27 | H271 | 0.8° | 0.1° |
| H271 | C27 | C28 | H281 | 0.8° | 0.1° |
| H351 | C35 | C36 | H361 | 1.4° | 33.9° |
| H351 | C35 | C36 | H362 | 119.5° | 158.0° |
| H352 | C35 | C36 | H361 | 122.3° | 89.7° |
| H352 | C35 | C36 | H362 | 1.4° | 34.4° |
| H361 | C36 | C37 | H371 | 15.0° | 35.5° |
| H361 | C36 | C37 | H372 | 136.0° | 86.7° |
| H362 | C36 | C37 | H371 | 105.9° | 159.6° |
| H362 | C36 | C37 | H372 | 15.1° | 37.4° |
| H411 | C41 | C42 | H421 | 13.2° | 0.6° |
| H411 | C41 | C42 | H422 | 134.0° | 122.1° |
| H412 | C41 | C42 | H421 | 107.7° | 122.1° |
| H412 | C41 | C42 | H422 | 13.2° | 0.6° |
