TDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C21 | sing | 1.34Å | 1.33Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O22 | C21 | doub | 1.21Å | 1.19Å | |
| C21 | C22 | sing | 1.51Å | 1.60Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C23 | C24 | sing | 1.53Å | 1.47Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C24 | C25 | sing | 1.53Å | 1.63Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C26 | C27 | sing | 1.53Å | 1.61Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C27 | C28 | sing | 1.53Å | 1.60Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C28 | C29 | sing | 1.53Å | 1.65Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C29 | C30 | sing | 1.53Å | 1.65Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.53Å | 1.50Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C31 | C32 | sing | 1.53Å | 1.65Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C32 | C33 | sing | 1.53Å | 1.48Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C33 | H333 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O21 | H21 | 124.9° | 120.1° |
| O21 | C21 | O22 | 124.9° | 120.0° |
| O21 | C21 | C22 | 100.4° | 120.0° |
| O22 | C21 | C22 | 125.4° | 120.0° |
| C21 | C22 | C23 | 111.2° | 109.5° |
| C21 | C22 | H222 | 111.6° | 109.5° |
| C21 | C22 | H221 | 111.6° | 109.5° |
| C23 | C22 | H222 | 111.6° | 109.5° |
| C23 | C22 | H221 | 111.5° | 109.5° |
| C22 | C23 | C24 | 113.5° | 109.5° |
| C22 | C23 | H232 | 110.8° | 109.5° |
| C22 | C23 | H231 | 110.8° | 109.5° |
| H222 | C22 | H221 | 98.8° | 109.5° |
| C24 | C23 | H232 | 110.7° | 109.5° |
| C24 | C23 | H231 | 110.8° | 109.5° |
| C23 | C24 | C25 | 113.0° | 109.5° |
| C23 | C24 | H242 | 110.9° | 109.5° |
| C23 | C24 | H241 | 110.9° | 109.5° |
| H232 | C23 | H231 | 99.5° | 109.5° |
| C25 | C24 | H242 | 110.9° | 109.5° |
| C25 | C24 | H241 | 110.9° | 109.5° |
| C24 | C25 | C26 | 110.2° | 109.5° |
| C24 | C25 | H252 | 112.0° | 109.5° |
| C24 | C25 | H251 | 112.0° | 109.5° |
| H242 | C24 | H241 | 99.4° | 109.5° |
| C26 | C25 | H252 | 111.9° | 109.5° |
| C26 | C25 | H251 | 111.9° | 109.5° |
| C25 | C26 | C27 | 104.1° | 109.5° |
| C25 | C26 | H262 | 114.2° | 109.5° |
| C25 | C26 | H261 | 114.2° | 109.5° |
| H252 | C25 | H251 | 98.4° | 109.5° |
| C27 | C26 | H262 | 114.2° | 109.5° |
| C27 | C26 | H261 | 114.2° | 109.5° |
| C26 | C27 | C28 | 104.9° | 109.5° |
| C26 | C27 | H272 | 113.9° | 109.5° |
| C26 | C27 | H271 | 113.9° | 109.5° |
| H262 | C26 | H261 | 96.3° | 109.5° |
| C28 | C27 | H272 | 113.9° | 109.5° |
| C28 | C27 | H271 | 114.0° | 109.5° |
| C27 | C28 | C29 | 105.3° | 109.5° |
| C27 | C28 | H282 | 113.8° | 109.5° |
| C27 | C28 | H281 | 113.8° | 109.5° |
| H272 | C27 | H271 | 96.5° | 109.5° |
| C29 | C28 | H282 | 113.8° | 109.5° |
| C29 | C28 | H281 | 113.8° | 109.5° |
| C28 | C29 | C30 | 97.9° | 109.5° |
| C28 | C29 | H292 | 116.7° | 109.5° |
| C28 | C29 | H291 | 116.7° | 109.5° |
| H282 | C28 | H281 | 96.7° | 109.5° |
| C30 | C29 | H292 | 116.7° | 109.5° |
| C30 | C29 | H291 | 116.7° | 109.5° |
| C29 | C30 | C31 | 105.3° | 109.5° |
| C29 | C30 | H302 | 113.7° | 109.5° |
| C29 | C30 | H301 | 113.8° | 109.5° |
| H292 | C29 | H291 | 93.6° | 109.5° |
| C31 | C30 | H302 | 113.7° | 109.5° |
| C31 | C30 | H301 | 113.8° | 109.5° |
| C30 | C31 | C32 | 111.2° | 109.5° |
| C30 | C31 | H312 | 111.5° | 109.5° |
| C30 | C31 | H311 | 111.6° | 109.5° |
| H302 | C30 | H301 | 96.8° | 109.5° |
| C32 | C31 | H312 | 111.6° | 109.5° |
| C32 | C31 | H311 | 111.6° | 109.5° |
| C31 | C32 | C33 | 106.6° | 109.5° |
| C31 | C32 | H322 | 113.3° | 109.5° |
| C31 | C32 | H321 | 113.3° | 109.5° |
| H312 | C31 | H311 | 98.8° | 109.5° |
| C33 | C32 | H322 | 113.3° | 109.4° |
| C33 | C32 | H321 | 113.3° | 109.4° |
| C32 | C33 | H333 | 106.6° | 109.5° |
| C32 | C33 | H332 | 113.3° | 109.4° |
| C32 | C33 | H331 | 113.3° | 109.4° |
| H322 | C32 | H321 | 97.2° | 109.5° |
| H333 | C33 | H332 | 113.2° | 109.5° |
| H333 | C33 | H331 | 113.3° | 109.5° |
| H332 | C33 | H331 | 97.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C21 | O22 | C22 | 139.9° | 180.0° |
| O21 | C21 | C22 | C23 | 154.7° | 180.0° |
| O21 | C21 | C22 | H222 | 29.4° | 60.0° |
| O21 | C21 | C22 | H221 | 80.1° | 60.0° |
| H21 | O21 | C21 | O22 | 179.9° | 0.0° |
| H21 | O21 | C21 | C22 | 32.3° | 180.0° |
| O22 | C21 | C22 | C23 | 7.2° | 0.0° |
| O22 | C21 | C22 | H222 | 118.1° | 120.0° |
| O22 | C21 | C22 | H221 | 132.4° | 120.0° |
| C21 | C22 | C23 | H222 | 125.3° | 120.0° |
| C21 | C22 | C23 | H221 | 125.2° | 120.0° |
| C21 | C22 | H222 | H221 | 117.5° | 120.0° |
| C21 | C22 | C23 | C24 | 93.9° | 180.0° |
| C21 | C22 | C23 | H232 | 140.9° | 60.0° |
| C21 | C22 | C23 | H231 | 31.4° | 60.0° |
| C23 | C22 | H222 | H221 | 117.4° | 120.0° |
| C22 | C23 | C24 | H232 | 125.3° | 120.0° |
| C22 | C23 | C24 | H231 | 125.3° | 120.0° |
| C22 | C23 | H232 | H231 | 116.6° | 120.0° |
| C22 | C23 | C24 | C25 | 119.2° | 180.0° |
| C22 | C23 | C24 | H242 | 115.6° | 60.0° |
| C22 | C23 | C24 | H241 | 6.1° | 60.0° |
| H222 | C22 | C23 | C24 | 31.4° | 60.0° |
| H222 | C22 | C23 | H232 | 93.8° | 180.0° |
| H222 | C22 | C23 | H231 | 156.7° | 60.0° |
| H221 | C22 | C23 | C24 | 140.9° | 60.0° |
| H221 | C22 | C23 | H232 | 15.6° | 60.0° |
| H221 | C22 | C23 | H231 | 93.8° | 180.0° |
| C24 | C23 | H232 | H231 | 116.6° | 120.0° |
| C23 | C24 | C25 | H242 | 125.2° | 120.0° |
| C23 | C24 | C25 | H241 | 125.3° | 120.0° |
| C23 | C24 | H242 | H241 | 116.8° | 120.0° |
| C23 | C24 | C25 | C26 | 158.9° | 180.0° |
| C23 | C24 | C25 | H252 | 33.6° | 60.0° |
| C23 | C24 | C25 | H251 | 75.8° | 60.0° |
| H232 | C23 | C24 | C25 | 6.1° | 60.0° |
| H232 | C23 | C24 | H242 | 119.1° | 180.0° |
| H232 | C23 | C24 | H241 | 131.4° | 60.0° |
| H231 | C23 | C24 | C25 | 115.5° | 60.0° |
| H231 | C23 | C24 | H242 | 9.7° | 60.0° |
| H231 | C23 | C24 | H241 | 119.2° | 180.0° |
| C25 | C24 | H242 | H241 | 116.8° | 120.0° |
| C24 | C25 | C26 | H252 | 125.3° | 120.0° |
| C24 | C25 | C26 | H251 | 125.3° | 120.0° |
| C24 | C25 | H252 | H251 | 117.9° | 120.0° |
| C24 | C25 | C26 | C27 | 156.6° | 180.0° |
| C24 | C25 | C26 | H262 | 31.4° | 60.0° |
| C24 | C25 | C26 | H261 | 78.2° | 60.0° |
| H242 | C24 | C25 | C26 | 75.9° | 60.0° |
| H242 | C24 | C25 | H252 | 158.8° | NaN° |
| H242 | C24 | C25 | H251 | 49.4° | 60.0° |
| H241 | C24 | C25 | C26 | 33.6° | 60.0° |
| H241 | C24 | C25 | H252 | 91.7° | 60.0° |
| H241 | C24 | C25 | H251 | 158.9° | NaN° |
| C26 | C25 | H252 | H251 | 117.8° | 120.0° |
| C25 | C26 | C27 | H262 | 125.2° | 120.0° |
| C25 | C26 | C27 | H261 | 125.2° | 120.0° |
| C25 | C26 | H262 | H261 | 120.1° | 120.0° |
| C25 | C26 | C27 | C28 | 170.1° | 180.0° |
| C25 | C26 | C27 | H272 | 44.8° | 60.0° |
| C25 | C26 | C27 | H271 | 64.6° | 60.0° |
| H252 | C25 | C26 | C27 | 78.1° | 60.0° |
| H252 | C25 | C26 | H262 | 156.7° | 180.0° |
| H252 | C25 | C26 | H261 | 47.1° | 60.0° |
| H251 | C25 | C26 | C27 | 31.3° | 60.0° |
| H251 | C25 | C26 | H262 | 93.9° | 60.0° |
| H251 | C25 | C26 | H261 | 156.5° | 180.0° |
| C27 | C26 | H262 | H261 | 120.1° | 120.0° |
| C26 | C27 | C28 | H272 | 125.3° | 120.0° |
| C26 | C27 | C28 | H271 | 125.3° | 120.0° |
| C26 | C27 | H272 | H271 | 119.8° | 120.0° |
| C26 | C27 | C28 | C29 | 153.7° | 180.0° |
| C26 | C27 | C28 | H282 | 81.0° | 60.0° |
| C26 | C27 | C28 | H281 | 28.4° | 60.0° |
| H262 | C26 | C27 | C28 | 64.7° | 60.0° |
| H262 | C26 | C27 | H272 | 170.1° | 180.0° |
| H262 | C26 | C27 | H271 | 60.6° | 60.0° |
| H261 | C26 | C27 | C28 | 44.9° | 60.0° |
| H261 | C26 | C27 | H272 | 80.4° | 60.0° |
| H261 | C26 | C27 | H271 | 170.2° | 180.0° |
| C28 | C27 | H272 | H271 | 119.9° | 120.0° |
| C27 | C28 | C29 | H282 | 125.3° | 120.0° |
| C27 | C28 | C29 | H281 | 125.3° | 120.0° |
| C27 | C28 | H282 | H281 | 119.7° | 120.0° |
| C27 | C28 | C29 | C30 | 173.1° | 180.0° |
| C27 | C28 | C29 | H292 | 47.8° | 60.0° |
| C27 | C28 | C29 | H291 | 61.7° | 60.0° |
| H272 | C27 | C28 | C29 | 28.4° | 60.0° |
| H272 | C27 | C28 | H282 | 153.7° | 180.0° |
| H272 | C27 | C28 | H281 | 96.8° | 60.0° |
| H271 | C27 | C28 | C29 | 81.0° | 60.0° |
| H271 | C27 | C28 | H282 | 44.2° | 60.0° |
| H271 | C27 | C28 | H281 | 153.7° | 180.0° |
| C29 | C28 | H282 | H281 | 119.7° | 120.0° |
| C28 | C29 | C30 | H292 | 125.3° | 120.0° |
| C28 | C29 | C30 | H291 | 125.3° | 120.0° |
| C28 | C29 | H292 | H291 | 122.4° | 120.0° |
| C28 | C29 | C30 | C31 | 160.8° | 180.0° |
| C28 | C29 | C30 | H302 | 74.0° | 60.0° |
| C28 | C29 | C30 | H301 | 35.6° | 60.0° |
| H282 | C28 | C29 | C30 | 61.7° | 60.0° |
| H282 | C28 | C29 | H292 | 173.0° | 180.0° |
| H282 | C28 | C29 | H291 | 63.6° | 60.0° |
| H281 | C28 | C29 | C30 | 47.8° | 60.0° |
| H281 | C28 | C29 | H292 | 77.5° | 60.0° |
| H281 | C28 | C29 | H291 | 173.1° | 180.0° |
| C30 | C29 | H292 | H291 | 122.4° | 120.0° |
| C29 | C30 | C31 | H302 | 125.2° | 120.0° |
| C29 | C30 | C31 | H301 | 125.3° | 120.0° |
| C29 | C30 | H302 | H301 | 119.7° | 120.0° |
| C29 | C30 | C31 | C32 | 52.1° | 180.0° |
| C29 | C30 | C31 | H312 | 73.1° | 60.0° |
| C29 | C30 | C31 | H311 | 177.4° | 60.0° |
| H292 | C29 | C30 | C31 | 35.5° | 60.0° |
| H292 | C29 | C30 | H302 | 160.7° | 180.0° |
| H292 | C29 | C30 | H301 | 89.7° | 60.0° |
| H291 | C29 | C30 | C31 | 73.9° | 60.0° |
| H291 | C29 | C30 | H302 | 51.3° | 60.0° |
| H291 | C29 | C30 | H301 | 160.9° | 180.0° |
| C31 | C30 | H302 | H301 | 119.7° | 120.0° |
| C30 | C31 | C32 | H312 | 125.2° | 120.0° |
| C30 | C31 | C32 | H311 | 125.3° | 120.0° |
| C30 | C31 | H312 | H311 | 117.5° | 120.0° |
| C30 | C31 | C32 | C33 | 153.2° | 180.0° |
| C30 | C31 | C32 | H322 | 27.9° | 60.0° |
| C30 | C31 | C32 | H321 | 81.6° | 60.0° |
| H302 | C30 | C31 | C32 | 177.3° | 60.0° |
| H302 | C30 | C31 | H312 | 52.1° | 180.0° |
| H302 | C30 | C31 | H311 | 57.4° | 60.0° |
| H301 | C30 | C31 | C32 | 73.1° | 60.0° |
| H301 | C30 | C31 | H312 | 161.7° | 60.0° |
| H301 | C30 | C31 | H311 | 52.2° | 180.0° |
| C32 | C31 | H312 | H311 | 117.5° | 120.0° |
| C31 | C32 | C33 | H322 | 125.3° | 120.0° |
| C31 | C32 | C33 | H321 | 125.2° | 120.0° |
| C31 | C32 | H322 | H321 | 119.2° | 120.1° |
| C31 | C32 | C33 | H333 | 180.0° | 180.0° |
| C31 | C32 | C33 | H332 | 54.8° | 60.0° |
| C31 | C32 | C33 | H331 | 54.7° | 60.0° |
| H312 | C31 | C32 | C33 | 81.6° | 60.0° |
| H312 | C31 | C32 | H322 | 153.1° | 180.0° |
| H312 | C31 | C32 | H321 | 43.7° | 60.0° |
| H311 | C31 | C32 | C33 | 27.9° | 60.0° |
| H311 | C31 | C32 | H322 | 97.4° | 60.0° |
| H311 | C31 | C32 | H321 | 153.1° | 180.0° |
| C33 | C32 | H322 | H321 | 119.2° | 119.9° |
| C32 | C33 | H333 | H332 | 125.2° | 120.0° |
| C32 | C33 | H333 | H331 | 125.3° | 120.0° |
| C32 | C33 | H332 | H331 | 119.2° | 119.9° |
| H322 | C32 | C33 | H333 | 54.7° | 60.0° |
| H322 | C32 | C33 | H332 | 179.9° | 60.1° |
| H322 | C32 | C33 | H331 | 70.6° | NaN° |
| H321 | C32 | C33 | H333 | 54.7° | 60.0° |
| H321 | C32 | C33 | H332 | 70.5° | NaN° |
| H321 | C32 | C33 | H331 | 180.0° | 60.1° |
| H333 | C33 | H332 | H331 | 119.2° | 120.1° |
