PRD_002459
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.53Å | 1.55Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C32 | C31 | sing | 1.53Å | 1.55Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.53Å | 1.56Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C31 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C23 | O22 | sing | 1.43Å | 1.44Å | |
| O21 | C19 | sing | 1.43Å | 1.39Å | |
| O22 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | O15 | sing | 1.43Å | 1.40Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | O35 | sing | 1.43Å | 1.40Å | |
| C17 | C16 | sing | 1.53Å | 1.56Å | |
| O15 | C14 | sing | 1.43Å | 1.42Å | |
| C16 | C14 | sing | 1.53Å | 1.56Å | |
| C16 | O20 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.59Å | |
| O10 | C03 | sing | 1.43Å | 1.39Å | |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| C04 | O05 | sing | 1.43Å | 1.41Å | |
| C04 | O08 | sing | 1.43Å | 1.42Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C13 | O08 | sing | 1.43Å | 1.44Å | |
| O05 | C06 | sing | 1.43Å | 1.42Å | |
| O07 | C01 | sing | 1.43Å | 1.40Å | |
| C02 | O09 | sing | 1.43Å | 1.40Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C06 | C11 | sing | 1.53Å | 1.55Å | |
| C06 | C01 | sing | 1.53Å | 1.55Å | |
| C11 | O12 | sing | 1.43Å | 1.41Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O09 | H091 | sing | 0.97Å | 0.95Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å | |
| O35 | H351 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 114.5° | 109.5° |
| C28 | C27 | C26 | 115.0° | 109.5° |
| C27 | C28 | H281 | 108.2° | 109.5° |
| C27 | C28 | H282 | 108.2° | 109.4° |
| C28 | C27 | H271 | 108.1° | 109.5° |
| C28 | C27 | H272 | 108.1° | 109.5° |
| C28 | C29 | C30 | 113.7° | 109.5° |
| C29 | C28 | H281 | 108.2° | 109.5° |
| C29 | C28 | H282 | 108.2° | 109.5° |
| C28 | C29 | H291 | 108.4° | 109.5° |
| C28 | C29 | H292 | 108.4° | 109.5° |
| C31 | C32 | C33 | 113.6° | 109.4° |
| C32 | C31 | C30 | 115.0° | 109.5° |
| C32 | C31 | H312 | 108.1° | 109.4° |
| C32 | C31 | H311 | 108.1° | 109.5° |
| C31 | C32 | H322 | 108.4° | 109.4° |
| C31 | C32 | H321 | 108.4° | 109.5° |
| C32 | C33 | C34 | 113.5° | 109.4° |
| C33 | C32 | H322 | 108.4° | 109.5° |
| C33 | C32 | H321 | 108.4° | 109.5° |
| C32 | C33 | H331 | 108.4° | 109.5° |
| C32 | C33 | H332 | 108.5° | 109.5° |
| C27 | C26 | C25 | 114.6° | 109.5° |
| C27 | C26 | H262 | 108.2° | 109.5° |
| C27 | C26 | H261 | 108.2° | 109.4° |
| C26 | C27 | H271 | 108.1° | 109.5° |
| C26 | C27 | H272 | 108.1° | 109.4° |
| C26 | C25 | C24 | 115.5° | 109.5° |
| C25 | C26 | H262 | 108.2° | 109.4° |
| C25 | C26 | H261 | 108.2° | 109.5° |
| C26 | C25 | H252 | 107.9° | 109.5° |
| C26 | C25 | H251 | 108.0° | 109.5° |
| C31 | C30 | C29 | 115.6° | 109.5° |
| C31 | C30 | H302 | 107.9° | 109.5° |
| C31 | C30 | H301 | 107.9° | 109.5° |
| C30 | C31 | H312 | 108.1° | 109.5° |
| C30 | C31 | H311 | 108.1° | 109.5° |
| C30 | C29 | H291 | 108.4° | 109.5° |
| C30 | C29 | H292 | 108.4° | 109.4° |
| C29 | C30 | H302 | 107.9° | 109.5° |
| C29 | C30 | H301 | 107.9° | 109.4° |
| C25 | C24 | C23 | 114.7° | 109.5° |
| C25 | C24 | H241 | 108.1° | 109.5° |
| C25 | C24 | H242 | 108.2° | 109.5° |
| C24 | C25 | H252 | 108.0° | 109.4° |
| C24 | C25 | H251 | 107.9° | 109.5° |
| C24 | C23 | O22 | 110.9° | 109.5° |
| C23 | C24 | H241 | 108.2° | 109.4° |
| C23 | C24 | H242 | 108.1° | 109.5° |
| C24 | C23 | H232 | 109.1° | 109.5° |
| C24 | C23 | H231 | 109.1° | 109.5° |
| C34 | C33 | H331 | 108.5° | 109.4° |
| C34 | C33 | H332 | 108.4° | 109.5° |
| C33 | C34 | H343 | 109.5° | 109.5° |
| C33 | C34 | H342 | 109.5° | 109.4° |
| C33 | C34 | H341 | 109.5° | 109.5° |
| C23 | O22 | C18 | 115.6° | 114.0° |
| O22 | C23 | H232 | 109.1° | 109.5° |
| O22 | C23 | H231 | 109.1° | 109.4° |
| O21 | C19 | C18 | 108.1° | 109.5° |
| O21 | C19 | C17 | 109.3° | 109.5° |
| O21 | C19 | H191 | 111.9° | 109.6° |
| C19 | O21 | H211 | 109.5° | 114.0° |
| O22 | C18 | C19 | 112.1° | 109.5° |
| O22 | C18 | O15 | 108.8° | 109.4° |
| O22 | C18 | H181 | 108.8° | 109.5° |
| C19 | C18 | O15 | 110.8° | 109.4° |
| C18 | C19 | C17 | 107.9° | 109.1° |
| C19 | C18 | H181 | 107.2° | 109.5° |
| C18 | C19 | H191 | 109.7° | 109.5° |
| C18 | O15 | C14 | 122.1° | 114.0° |
| O15 | C18 | H181 | 109.1° | 109.5° |
| C19 | C17 | O35 | 107.3° | 109.6° |
| C19 | C17 | C16 | 109.4° | 109.1° |
| C19 | C17 | H171 | 110.5° | 109.6° |
| C17 | C19 | H191 | 109.8° | 109.5° |
| O35 | C17 | C16 | 106.6° | 109.6° |
| O35 | C17 | H171 | 112.6° | 109.5° |
| C17 | O35 | H351 | 109.5° | 114.1° |
| C17 | C16 | C14 | 112.1° | 109.1° |
| C17 | C16 | O20 | 108.5° | 109.5° |
| C16 | C17 | H171 | 110.2° | 109.5° |
| C17 | C16 | H161 | 109.1° | 109.5° |
| O15 | C14 | C16 | 116.3° | 109.5° |
| O15 | C14 | C13 | 104.4° | 109.5° |
| O15 | C14 | H141 | 109.7° | 109.5° |
| C14 | C16 | O20 | 106.8° | 109.5° |
| C16 | C14 | C13 | 110.8° | 109.4° |
| C16 | C14 | H141 | 107.8° | 109.5° |
| C14 | C16 | H161 | 109.1° | 109.5° |
| O20 | C16 | H161 | 111.3° | 109.6° |
| C16 | O20 | H201 | 109.5° | 114.0° |
| C14 | C13 | O08 | 110.2° | 109.5° |
| C14 | C13 | H131 | 109.3° | 109.5° |
| C14 | C13 | H132 | 109.3° | 109.4° |
| C13 | C14 | H141 | 107.5° | 109.4° |
| O10 | C03 | C04 | 106.0° | 109.5° |
| O10 | C03 | C02 | 109.6° | 109.5° |
| O10 | C03 | H031 | 113.1° | 109.5° |
| C03 | O10 | H101 | 109.5° | 114.1° |
| C03 | C04 | O05 | 111.1° | 109.4° |
| C03 | C04 | O08 | 112.2° | 109.5° |
| C04 | C03 | C02 | 106.6° | 109.2° |
| C04 | C03 | H031 | 110.5° | 109.5° |
| C03 | C04 | H041 | 108.2° | 109.5° |
| O05 | C04 | O08 | 105.1° | 109.5° |
| C04 | O05 | C06 | 119.2° | 114.1° |
| O05 | C04 | H041 | 110.2° | 109.5° |
| C04 | O08 | C13 | 117.2° | 114.0° |
| O08 | C04 | H041 | 110.1° | 109.5° |
| C03 | C02 | O09 | 105.9° | 109.5° |
| C03 | C02 | C01 | 109.6° | 109.0° |
| C03 | C02 | H021 | 110.0° | 109.6° |
| C02 | C03 | H031 | 110.7° | 109.6° |
| O08 | C13 | H131 | 109.3° | 109.5° |
| O08 | C13 | H132 | 109.3° | 109.5° |
| O05 | C06 | C11 | 105.3° | 109.4° |
| O05 | C06 | C01 | 114.2° | 109.4° |
| O05 | C06 | H061 | 110.3° | 109.5° |
| O07 | C01 | C02 | 106.8° | 109.5° |
| O07 | C01 | C06 | 110.8° | 109.6° |
| O07 | C01 | H011 | 111.2° | 109.5° |
| C01 | O07 | H071 | 109.5° | 114.0° |
| O09 | C02 | C01 | 109.1° | 109.5° |
| O09 | C02 | H021 | 112.3° | 109.5° |
| C02 | O09 | H091 | 109.5° | 114.0° |
| C02 | C01 | C06 | 109.9° | 109.2° |
| C02 | C01 | H011 | 109.1° | 109.5° |
| C01 | C02 | H021 | 110.0° | 109.6° |
| C11 | C06 | C01 | 110.1° | 109.5° |
| C06 | C11 | O12 | 104.7° | 109.5° |
| C11 | C06 | H061 | 108.5° | 109.4° |
| C06 | C11 | H111 | 110.6° | 109.5° |
| C06 | C11 | H112 | 110.7° | 109.5° |
| C06 | C01 | H011 | 109.0° | 109.5° |
| C01 | C06 | H061 | 108.4° | 109.5° |
| O12 | C11 | H111 | 110.7° | 109.5° |
| O12 | C11 | H112 | 110.7° | 109.5° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H291 | C29 | H292 | 109.5° | 109.4° |
| H302 | C30 | H301 | 109.4° | 109.4° |
| H312 | C31 | H311 | 109.4° | 109.5° |
| H322 | C32 | H321 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H343 | C34 | H342 | 109.5° | 109.5° |
| H343 | C34 | H341 | 109.5° | 109.5° |
| H342 | C34 | H341 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H281 | 120.7° | 120.0° |
| C27 | C28 | C29 | H282 | 120.8° | 120.0° |
| C28 | C27 | C26 | H271 | 120.8° | 120.1° |
| C28 | C27 | C26 | H272 | 120.8° | 120.0° |
| C28 | C27 | C26 | C25 | 160.4° | 180.0° |
| C27 | C28 | C29 | C30 | 79.9° | 180.0° |
| C28 | C27 | C26 | H262 | 78.8° | 60.0° |
| C28 | C27 | C26 | H261 | 39.7° | 60.0° |
| C27 | C28 | H281 | H282 | 117.7° | 119.9° |
| C28 | C27 | H271 | H272 | 117.5° | 120.0° |
| C27 | C28 | C29 | H291 | 40.7° | 60.0° |
| C27 | C28 | C29 | H292 | 159.5° | 60.0° |
| C29 | C28 | C27 | C26 | 107.8° | 180.0° |
| C28 | C29 | C30 | C31 | 85.7° | 180.0° |
| C28 | C29 | C30 | H291 | 120.6° | 120.0° |
| C28 | C29 | C30 | H292 | 120.6° | 120.1° |
| C29 | C28 | H281 | H282 | 117.7° | 120.0° |
| C29 | C28 | C27 | H271 | 13.0° | 60.0° |
| C29 | C28 | C27 | H272 | 131.4° | 60.0° |
| C28 | C29 | H291 | H292 | 118.1° | 120.0° |
| C28 | C29 | C30 | H302 | 153.4° | 60.0° |
| C28 | C29 | C30 | H301 | 35.2° | 59.9° |
| C31 | C32 | C33 | H322 | 120.6° | 119.9° |
| C31 | C32 | C33 | H321 | 120.6° | 120.0° |
| C32 | C31 | C30 | H312 | 120.8° | 120.0° |
| C32 | C31 | C30 | H311 | 120.8° | 120.0° |
| C32 | C31 | C30 | C29 | 46.0° | 180.0° |
| C31 | C32 | C33 | C34 | 48.4° | NaN° |
| C32 | C31 | C30 | H302 | 75.0° | 60.0° |
| C32 | C31 | C30 | H301 | 166.8° | 60.0° |
| C32 | C31 | H312 | H311 | 117.5° | 120.0° |
| C31 | C32 | H322 | H321 | 118.1° | 120.0° |
| C31 | C32 | C33 | H331 | 72.2° | 60.1° |
| C31 | C32 | C33 | H332 | 168.9° | 60.0° |
| C33 | C32 | C31 | C30 | 48.7° | 180.0° |
| C32 | C33 | C34 | H331 | 120.6° | 120.0° |
| C32 | C33 | C34 | H332 | 120.6° | 120.0° |
| C33 | C32 | C31 | H312 | 72.1° | 60.0° |
| C33 | C32 | C31 | H311 | 169.5° | 60.0° |
| C33 | C32 | H322 | H321 | 118.1° | 120.1° |
| C32 | C33 | H331 | H332 | 118.2° | 120.1° |
| C32 | C33 | C34 | H343 | 180.0° | 180.0° |
| C32 | C33 | C34 | H342 | 60.0° | 60.0° |
| C32 | C33 | C34 | H341 | 60.0° | 60.0° |
| C27 | C26 | C25 | H262 | 120.7° | 120.0° |
| C27 | C26 | C25 | H261 | 120.8° | 120.0° |
| C27 | C26 | C25 | C24 | 55.6° | 180.0° |
| C27 | C26 | H262 | H261 | 117.7° | 120.0° |
| C26 | C27 | C28 | H281 | 12.9° | 59.9° |
| C26 | C27 | C28 | H282 | 131.4° | 60.0° |
| C27 | C26 | C25 | H252 | 176.4° | 60.0° |
| C27 | C26 | C25 | H251 | 65.3° | 60.0° |
| C26 | C27 | H271 | H272 | 117.5° | 119.9° |
| C26 | C25 | C24 | H252 | 120.9° | 120.0° |
| C26 | C25 | C24 | H251 | 120.9° | 120.0° |
| C26 | C25 | C24 | C23 | 168.1° | 180.0° |
| C26 | C25 | C24 | H241 | 47.3° | 60.0° |
| C26 | C25 | C24 | H242 | 71.2° | 60.0° |
| C25 | C26 | H262 | H261 | 117.7° | 120.0° |
| C26 | C25 | H252 | H251 | 117.3° | 120.1° |
| C25 | C26 | C27 | H271 | 39.6° | 60.0° |
| C25 | C26 | C27 | H272 | 78.8° | 60.0° |
| C31 | C30 | C29 | H302 | 120.9° | 120.1° |
| C31 | C30 | C29 | H301 | 120.9° | 120.0° |
| C31 | C30 | C29 | H291 | 153.7° | 59.9° |
| C31 | C30 | C29 | H292 | 34.9° | 60.0° |
| C31 | C30 | H302 | H301 | 117.2° | 120.1° |
| C30 | C31 | H312 | H311 | 117.5° | 120.0° |
| C30 | C31 | C32 | H322 | 71.9° | 60.0° |
| C30 | C31 | C32 | H321 | 169.3° | 60.0° |
| C30 | C29 | C28 | H281 | 159.4° | 60.0° |
| C30 | C29 | C28 | H282 | 40.9° | 60.0° |
| C30 | C29 | H291 | H292 | 118.1° | 119.9° |
| C29 | C30 | H302 | H301 | 117.2° | 119.9° |
| C29 | C30 | C31 | H312 | 166.8° | 60.0° |
| C29 | C30 | C31 | H311 | 74.9° | 60.0° |
| C25 | C24 | C23 | H241 | 120.7° | 120.0° |
| C25 | C24 | C23 | H242 | 120.8° | 120.0° |
| C25 | C24 | C23 | O22 | 115.2° | 180.0° |
| C25 | C24 | H241 | H242 | 117.6° | 120.0° |
| C24 | C25 | C26 | H262 | 65.2° | 60.0° |
| C24 | C25 | C26 | H261 | 176.3° | 60.0° |
| C25 | C24 | C23 | H232 | 124.6° | 60.0° |
| C25 | C24 | C23 | H231 | 5.0° | 60.1° |
| C24 | C25 | H252 | H251 | 117.3° | 120.0° |
| C24 | C23 | O22 | H232 | 120.2° | 120.0° |
| C24 | C23 | O22 | H231 | 120.2° | 120.0° |
| C24 | C23 | O22 | C18 | 65.9° | 180.0° |
| C23 | C24 | H241 | H242 | 117.6° | 120.0° |
| C24 | C23 | H232 | H231 | 119.4° | 120.1° |
| C23 | C24 | C25 | H252 | 71.0° | 60.0° |
| C23 | C24 | C25 | H251 | 47.2° | 60.0° |
| C34 | C33 | C32 | H322 | 169.0° | 60.1° |
| C34 | C33 | C32 | H321 | 72.3° | 60.0° |
| C34 | C33 | H331 | H332 | 118.1° | 120.0° |
| C33 | C34 | H343 | H342 | 120.0° | 119.9° |
| C33 | C34 | H343 | H341 | 120.0° | 120.0° |
| C33 | C34 | H342 | H341 | 120.0° | 120.0° |
| C23 | O22 | C18 | C19 | 151.1° | 175.0° |
| C23 | O22 | C18 | O15 | 86.0° | 65.1° |
| O22 | C23 | C24 | H241 | 5.6° | 60.0° |
| O22 | C23 | C24 | H242 | 124.0° | 60.0° |
| C23 | O22 | C18 | H181 | 32.8° | 54.9° |
| O22 | C23 | H232 | H231 | 119.4° | 119.9° |
| O21 | C19 | C18 | O22 | 59.9° | 62.5° |
| O21 | C19 | C18 | C17 | 118.1° | 119.9° |
| O21 | C19 | C18 | H191 | 122.3° | 120.3° |
| O21 | C19 | C18 | O15 | 178.3° | 177.5° |
| O21 | C19 | C17 | H191 | 123.1° | 120.2° |
| O21 | C19 | C17 | O35 | 65.4° | 63.2° |
| O21 | C19 | C17 | C16 | 179.3° | 176.9° |
| O21 | C19 | C17 | H171 | 57.7° | 57.0° |
| O21 | C19 | C18 | H181 | 59.4° | 57.5° |
| O22 | C18 | C19 | O15 | 121.7° | 119.9° |
| O22 | C18 | C19 | H181 | 119.3° | 120.1° |
| O22 | C18 | O15 | H181 | 118.6° | 120.0° |
| O22 | C18 | C19 | C17 | 178.1° | 177.5° |
| O22 | C18 | O15 | C14 | 170.3° | 178.9° |
| O22 | C18 | C19 | H191 | 62.4° | 57.7° |
| C18 | O22 | C23 | H232 | 173.8° | 60.0° |
| C18 | O22 | C23 | H231 | 54.3° | 60.0° |
| C19 | C18 | O15 | H181 | 117.8° | 120.1° |
| C18 | C19 | C17 | H191 | 119.5° | 119.9° |
| C18 | C19 | C17 | O35 | 177.2° | 176.9° |
| C18 | C19 | C17 | C16 | 61.9° | 57.0° |
| C19 | C18 | O15 | C14 | 46.7° | 61.2° |
| C18 | C19 | C17 | H171 | 59.7° | 62.9° |
| C18 | C19 | O21 | H211 | 180.0° | 60.0° |
| O15 | C18 | C19 | C17 | 60.2° | 57.6° |
| C18 | O15 | C14 | C16 | 32.6° | 61.2° |
| C18 | O15 | C14 | C13 | 155.1° | 178.9° |
| C18 | O15 | C14 | H141 | 90.0° | 58.8° |
| O15 | C18 | C19 | H191 | 59.4° | 62.2° |
| C19 | C17 | O35 | C16 | 117.1° | 119.6° |
| C19 | C17 | O35 | H171 | 121.9° | 120.2° |
| C19 | C17 | C16 | H171 | 121.8° | 119.9° |
| C19 | C17 | C16 | C14 | 47.9° | 56.9° |
| C19 | C17 | C16 | O20 | 165.6° | 176.9° |
| C19 | C17 | C16 | H161 | 73.0° | 63.0° |
| C17 | C19 | C18 | H181 | 58.7° | 62.4° |
| C17 | C19 | O21 | H211 | 62.8° | 179.7° |
| C19 | C17 | O35 | H351 | 180.0° | 60.4° |
| O35 | C17 | C16 | H171 | 122.5° | 120.2° |
| O35 | C17 | C16 | C14 | 163.7° | 176.8° |
| O35 | C17 | C16 | O20 | 78.7° | 63.2° |
| O35 | C17 | C16 | H161 | 42.8° | 57.0° |
| O35 | C17 | C19 | H191 | 57.7° | 57.0° |
| C17 | C16 | C14 | O15 | 31.8° | 57.6° |
| C17 | C16 | C14 | O20 | 118.7° | 119.9° |
| C17 | C16 | C14 | H161 | 120.9° | 119.8° |
| C17 | C16 | O20 | H161 | 120.0° | 120.1° |
| C17 | C16 | C14 | C13 | 150.8° | 177.6° |
| C17 | C16 | C14 | H141 | 91.8° | 62.4° |
| C16 | C17 | C19 | H191 | 57.6° | 62.9° |
| C17 | C16 | O20 | H201 | 180.0° | 60.0° |
| C16 | C17 | O35 | H351 | 62.8° | 180.0° |
| O15 | C14 | C16 | C13 | 119.0° | 120.0° |
| O15 | C14 | C16 | H141 | 123.6° | 120.1° |
| O15 | C14 | C16 | O20 | 150.5° | 177.5° |
| O15 | C14 | C13 | H141 | 116.4° | 120.1° |
| O15 | C14 | C13 | O08 | 85.7° | 65.0° |
| O15 | C14 | C13 | H131 | 34.4° | 175.0° |
| O15 | C14 | C13 | H132 | 154.2° | 54.9° |
| O15 | C14 | C16 | H161 | 89.1° | 62.2° |
| C14 | O15 | C18 | H181 | 71.1° | 58.9° |
| C14 | C16 | O20 | H161 | 118.9° | 120.2° |
| C16 | C14 | C13 | H141 | 117.6° | 120.0° |
| C16 | C14 | C13 | O08 | 40.3° | 175.0° |
| C16 | C14 | C13 | H131 | 160.4° | 55.0° |
| C16 | C14 | C13 | H132 | 79.9° | 65.0° |
| C14 | C16 | C17 | H171 | 73.9° | 63.0° |
| C14 | C16 | O20 | H201 | 58.9° | 179.7° |
| O20 | C16 | C14 | C13 | 90.5° | 62.5° |
| O20 | C16 | C17 | H171 | 43.8° | 57.0° |
| O20 | C16 | C14 | H141 | 26.9° | 57.5° |
| C14 | C13 | O08 | C04 | 77.1° | 180.0° |
| C14 | C13 | O08 | H131 | 120.1° | 120.0° |
| C14 | C13 | O08 | H132 | 120.1° | 119.9° |
| C14 | C13 | H131 | H132 | 119.6° | 120.0° |
| C13 | C14 | C16 | H161 | 29.9° | 57.8° |
| O10 | C03 | C04 | C02 | 116.7° | 119.9° |
| O10 | C03 | C04 | H031 | 123.0° | 120.1° |
| O10 | C03 | C04 | O05 | 175.0° | 177.6° |
| O10 | C03 | C04 | O08 | 57.7° | 57.6° |
| O10 | C03 | C02 | H031 | 125.4° | 120.1° |
| O10 | C03 | C02 | O09 | 67.0° | 63.2° |
| O10 | C03 | C02 | C01 | 175.5° | 176.9° |
| O10 | C03 | C02 | H021 | 54.5° | 57.0° |
| O10 | C03 | C04 | H041 | 63.9° | 62.5° |
| C03 | C04 | O05 | O08 | 121.5° | 119.9° |
| C03 | C04 | O05 | H041 | 119.9° | 120.0° |
| C03 | C04 | O08 | H041 | 120.5° | 120.0° |
| C04 | C03 | C02 | H031 | 120.3° | 120.0° |
| C03 | C04 | O08 | C13 | 162.5° | 170.0° |
| C03 | C04 | O05 | C06 | 52.7° | 61.2° |
| C04 | C03 | C02 | O09 | 178.6° | 176.9° |
| C04 | C03 | C02 | C01 | 61.1° | 57.0° |
| C04 | C03 | C02 | H021 | 59.8° | 62.9° |
| C04 | C03 | O10 | H101 | 180.0° | 60.3° |
| O05 | C04 | O08 | H041 | 118.7° | 120.1° |
| O05 | C04 | C03 | C02 | 58.4° | 57.6° |
| O05 | C04 | O08 | C13 | 76.6° | 70.1° |
| C04 | O05 | C06 | C11 | 166.7° | 178.8° |
| C04 | O05 | C06 | C01 | 45.9° | 61.2° |
| O05 | C04 | C03 | H031 | 62.0° | 62.3° |
| C04 | O05 | C06 | H061 | 76.5° | 58.8° |
| O08 | C04 | C03 | C02 | 58.9° | 62.3° |
| O08 | C04 | O05 | C06 | 68.8° | 58.8° |
| C04 | O08 | C13 | H131 | 43.0° | 60.0° |
| C04 | O08 | C13 | H132 | 162.8° | 60.1° |
| O08 | C04 | C03 | H031 | 179.3° | 177.7° |
| C03 | C02 | C01 | O07 | 65.4° | 63.0° |
| C03 | C02 | O09 | C01 | 117.9° | 119.5° |
| C03 | C02 | O09 | H021 | 120.0° | 120.3° |
| C03 | C02 | C01 | H021 | 121.0° | 120.0° |
| C03 | C02 | C01 | C06 | 54.9° | 57.0° |
| C03 | C02 | C01 | H011 | 174.4° | 176.9° |
| C02 | C03 | C04 | H041 | 179.5° | 177.6° |
| C03 | C02 | O09 | H091 | 180.0° | 60.5° |
| C02 | C03 | O10 | H101 | 65.3° | 180.0° |
| O08 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | O08 | C04 | H041 | 42.0° | 50.0° |
| O08 | C13 | C14 | H141 | 157.9° | 55.0° |
| O05 | C06 | C01 | O07 | 72.7° | 62.3° |
| O05 | C06 | C01 | C02 | 45.1° | 57.6° |
| O05 | C06 | C11 | C01 | 123.5° | 120.0° |
| O05 | C06 | C11 | H061 | 118.0° | 120.0° |
| O05 | C06 | C01 | H061 | 123.4° | 120.1° |
| O05 | C06 | C11 | O12 | 103.6° | 65.0° |
| O05 | C06 | C01 | H011 | 164.6° | 177.5° |
| C06 | O05 | C04 | H041 | 172.6° | 178.9° |
| O05 | C06 | C11 | H111 | 137.2° | 174.9° |
| O05 | C06 | C11 | H112 | 15.6° | 55.0° |
| O07 | C01 | C02 | O09 | 50.1° | 56.9° |
| O07 | C01 | C02 | C06 | 120.3° | 120.0° |
| O07 | C01 | C02 | H011 | 120.2° | 120.1° |
| O07 | C01 | C06 | C11 | 45.4° | 57.7° |
| O07 | C01 | C06 | H011 | 122.7° | 120.1° |
| O07 | C01 | C02 | H021 | 173.6° | 177.0° |
| O07 | C01 | C06 | H061 | 163.9° | 177.6° |
| O09 | C02 | C01 | H021 | 123.5° | 120.2° |
| O09 | C02 | C01 | C06 | 170.4° | 176.8° |
| O09 | C02 | C01 | H011 | 70.1° | 63.3° |
| O09 | C02 | C03 | H031 | 58.4° | 56.9° |
| C02 | C01 | C06 | C11 | 163.3° | 177.6° |
| C02 | C01 | C06 | H011 | 119.5° | 119.9° |
| C01 | C02 | C03 | H031 | 59.1° | 62.9° |
| C02 | C01 | C06 | H061 | 78.2° | 62.4° |
| C02 | C01 | O07 | H071 | 180.0° | 60.1° |
| C01 | C02 | O09 | H091 | 62.1° | 179.9° |
| C11 | C06 | C01 | H061 | 118.5° | 120.0° |
| C06 | C11 | O12 | H111 | 119.2° | 120.0° |
| C06 | C11 | O12 | H112 | 119.2° | 120.0° |
| C11 | C06 | C01 | H011 | 77.2° | 62.5° |
| C06 | C11 | H111 | H112 | 122.2° | 120.0° |
| C06 | C11 | O12 | H121 | 180.0° | 180.0° |
| C01 | C06 | C11 | O12 | 132.9° | 175.0° |
| C06 | C01 | C02 | H021 | 66.1° | 63.0° |
| C01 | C06 | C11 | H111 | 13.6° | 55.0° |
| C01 | C06 | C11 | H112 | 107.9° | 65.0° |
| C06 | C01 | O07 | H071 | 60.3° | 179.8° |
| O12 | C11 | C06 | H061 | 14.4° | 55.0° |
| O12 | C11 | H111 | H112 | 122.2° | 120.0° |
| H131 | C13 | C14 | H141 | 82.0° | 65.0° |
| H132 | C13 | C14 | H141 | 37.7° | 175.0° |
| H171 | C17 | C16 | H161 | 165.3° | 177.2° |
| H171 | C17 | C19 | H191 | 179.2° | 177.2° |
| H171 | C17 | O35 | H351 | 58.2° | 59.8° |
| H241 | C24 | C23 | H232 | 114.7° | 60.0° |
| H241 | C24 | C23 | H231 | 125.7° | 180.0° |
| H241 | C24 | C25 | H252 | 168.2° | 180.0° |
| H241 | C24 | C25 | H251 | 73.5° | 60.0° |
| H242 | C24 | C23 | H232 | 3.8° | NaN° |
| H242 | C24 | C23 | H231 | 115.8° | 59.9° |
| H242 | C24 | C25 | H252 | 49.7° | 60.0° |
| H242 | C24 | C25 | H251 | 168.0° | 180.0° |
| H262 | C26 | C25 | H252 | 55.7° | 180.0° |
| H262 | C26 | C25 | H251 | 174.0° | 60.0° |
| H262 | C26 | C27 | H271 | 160.4° | 179.9° |
| H262 | C26 | C27 | H272 | 42.0° | 60.0° |
| H261 | C26 | C25 | H252 | 62.8° | 59.9° |
| H261 | C26 | C25 | H251 | 55.5° | 180.0° |
| H261 | C26 | C27 | H271 | 81.1° | 60.1° |
| H261 | C26 | C27 | H272 | 160.5° | 180.0° |
| H281 | C28 | C27 | H271 | 133.7° | 180.0° |
| H281 | C28 | C27 | H272 | 107.9° | 60.0° |
| H281 | C28 | C29 | H291 | 80.0° | NaN° |
| H281 | C28 | C29 | H292 | 38.8° | 60.0° |
| H282 | C28 | C27 | H271 | 107.8° | 60.0° |
| H282 | C28 | C27 | H272 | 10.6° | 180.0° |
| H282 | C28 | C29 | H291 | 161.5° | 60.0° |
| H282 | C28 | C29 | H292 | 79.7° | 180.0° |
| H011 | C01 | C02 | H021 | 53.4° | 56.9° |
| H011 | C01 | C06 | H061 | 41.2° | 57.5° |
| H011 | C01 | O07 | H071 | 61.1° | 60.0° |
| H021 | C02 | C03 | H031 | 179.9° | 177.1° |
| H021 | C02 | O09 | H091 | 60.0° | 59.8° |
| H031 | C03 | C04 | H041 | 59.1° | 57.6° |
| H031 | C03 | O10 | H101 | 58.7° | 59.8° |
| H061 | C06 | C11 | H111 | 104.8° | 65.0° |
| H061 | C06 | C11 | H112 | 133.7° | 175.0° |
| H111 | C11 | O12 | H121 | 60.8° | 59.9° |
| H112 | C11 | O12 | H121 | 60.8° | 60.0° |
| H141 | C14 | C16 | H161 | 147.3° | 177.7° |
| H161 | C16 | O20 | H201 | 60.0° | 60.1° |
| H181 | C18 | C19 | H191 | 178.3° | 177.8° |
| H191 | C19 | O21 | H211 | 59.1° | 60.2° |
| H291 | C29 | C30 | H302 | 32.7° | 180.0° |
| H291 | C29 | C30 | H301 | 85.5° | 60.1° |
| H292 | C29 | C30 | H302 | 86.0° | 60.1° |
| H292 | C29 | C30 | H301 | 155.8° | 180.0° |
| H302 | C30 | C31 | H312 | 45.9° | 180.0° |
| H302 | C30 | C31 | H311 | 164.2° | 60.0° |
| H301 | C30 | C31 | H312 | 72.3° | 60.0° |
| H301 | C30 | C31 | H311 | 46.0° | 180.0° |
| H312 | C31 | C32 | H322 | 167.3° | 180.0° |
| H312 | C31 | C32 | H321 | 48.5° | 60.0° |
| H311 | C31 | C32 | H322 | 48.9° | 60.0° |
| H311 | C31 | C32 | H321 | 69.9° | 180.0° |
| H322 | C32 | C33 | H331 | 48.4° | 180.0° |
| H322 | C32 | C33 | H332 | 70.5° | 59.9° |
| H321 | C32 | C33 | H331 | 167.2° | 59.9° |
| H321 | C32 | C33 | H332 | 48.3° | 180.0° |
| H331 | C33 | C34 | H343 | 59.4° | 60.0° |
| H331 | C33 | C34 | H342 | 179.4° | NaN° |
| H331 | C33 | C34 | H341 | 60.6° | 60.0° |
| H332 | C33 | C34 | H343 | 59.4° | 60.0° |
| H332 | C33 | C34 | H342 | 60.6° | 60.0° |
| H332 | C33 | C34 | H341 | 179.4° | 180.0° |
| H343 | C34 | H342 | H341 | 120.0° | 120.0° |
