YWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O51 | C40 | sing | 1.43Å | 1.42Å | |
| C40 | C50 | sing | 1.53Å | 1.51Å | |
| C40 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | doub | 1.38Å | 1.49Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.51Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.50Å | Aromatic |
| C38 | C36 | sing | 1.53Å | 1.53Å | |
| C38 | C37 | sing | 1.53Å | 1.56Å | |
| O14 | C13 | sing | 1.43Å | 1.39Å | |
| C06 | C05 | doub | 1.38Å | 1.50Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.48Å | Aromatic |
| C11 | C37 | sing | 1.53Å | 1.55Å | |
| C11 | N10 | sing | 1.46Å | 1.51Å | |
| C37 | C39 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | N10 | sing | 1.47Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| N10 | S07 | sing | 1.66Å | 1.70Å | |
| C04 | C05 | sing | 1.38Å | 1.48Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.79Å | |
| S07 | O09 | doub | 1.42Å | 1.43Å | |
| S07 | O08 | doub | 1.42Å | 1.46Å | |
| C28 | C15 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.51Å | 1.54Å | |
| C15 | N16 | sing | 1.46Å | 1.45Å | |
| N16 | C17 | sing | 1.35Å | 1.47Å | |
| C29 | C34 | doub | 1.38Å | 1.51Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.50Å | Aromatic |
| C17 | O19 | sing | 1.35Å | 1.43Å | |
| C17 | O18 | doub | 1.22Å | 1.21Å | |
| C34 | C33 | sing | 1.38Å | 1.52Å | Aromatic |
| O19 | C20 | sing | 1.45Å | 1.41Å | |
| C21 | O22 | sing | 1.44Å | 1.60Å | |
| C21 | C20 | sing | 1.54Å | 1.59Å | |
| C30 | C31 | doub | 1.38Å | 1.52Å | Aromatic |
| O22 | C24 | sing | 1.44Å | 1.38Å | |
| C20 | C23 | sing | 1.54Å | 1.37Å | |
| C26 | O27 | sing | 1.44Å | 1.60Å | |
| C26 | C25 | sing | 1.55Å | 1.55Å | |
| O27 | C24 | sing | 1.43Å | 1.32Å | |
| C33 | C32 | doub | 1.39Å | 1.49Å | Aromatic |
| C24 | C23 | sing | 1.55Å | 1.66Å | |
| C23 | C25 | sing | 1.55Å | 1.36Å | |
| C31 | C32 | sing | 1.39Å | 1.52Å | Aromatic |
| C32 | O35 | sing | 1.36Å | 1.41Å | |
| O35 | C41 | sing | 1.43Å | 1.39Å | |
| C41 | P42 | sing | 1.82Å | 1.89Å | |
| P42 | O43 | sing | 1.61Å | 1.63Å | |
| P42 | O49 | doub | 1.48Å | 1.44Å | |
| P42 | O44 | sing | 1.61Å | 1.65Å | |
| O43 | C45 | sing | 1.43Å | 1.43Å | |
| C45 | C47 | sing | 1.53Å | 1.54Å | |
| C46 | O44 | sing | 1.43Å | 1.40Å | |
| C46 | C48 | sing | 1.53Å | 1.55Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C36 | H363 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H483 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O51 | H511 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O51 | C40 | C50 | 106.3° | 109.4° |
| O51 | C40 | C01 | 102.5° | 109.5° |
| O51 | C40 | H401 | 112.8° | 109.5° |
| C40 | O51 | H511 | 109.5° | 114.0° |
| C50 | C40 | C01 | 112.3° | 109.5° |
| C50 | C40 | H401 | 111.3° | 109.4° |
| C40 | C50 | H503 | 109.5° | 109.5° |
| C40 | C50 | H501 | 109.4° | 109.5° |
| C40 | C50 | H502 | 109.4° | 109.4° |
| C40 | C01 | C02 | 119.6° | 120.0° |
| C40 | C01 | C06 | 120.3° | 119.9° |
| C01 | C40 | H401 | 111.2° | 109.5° |
| C01 | C02 | C03 | 120.8° | 120.0° |
| C02 | C01 | C06 | 120.1° | 120.0° |
| C01 | C02 | H021 | 119.6° | 120.0° |
| C02 | C03 | C04 | 117.6° | 120.0° |
| C03 | C02 | H021 | 119.6° | 120.0° |
| C02 | C03 | H031 | 121.2° | 120.0° |
| C01 | C06 | C05 | 119.8° | 120.0° |
| C01 | C06 | H061 | 120.1° | 120.1° |
| C36 | C38 | C37 | 111.2° | 109.5° |
| C38 | C36 | H362 | 109.5° | 109.5° |
| C38 | C36 | H363 | 109.5° | 109.4° |
| C38 | C36 | H361 | 109.5° | 109.5° |
| C36 | C38 | H381 | 109.1° | 109.5° |
| C36 | C38 | H382 | 109.0° | 109.5° |
| C38 | C37 | C11 | 105.9° | 109.5° |
| C38 | C37 | C39 | 117.4° | 109.5° |
| C38 | C37 | H371 | 106.5° | 109.5° |
| C37 | C38 | H381 | 109.0° | 109.5° |
| C37 | C38 | H382 | 109.0° | 109.5° |
| O14 | C13 | C12 | 106.1° | 109.5° |
| O14 | C13 | C15 | 110.2° | 109.5° |
| O14 | C13 | H131 | 112.2° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C06 | C05 | C04 | 118.6° | 120.0° |
| C06 | C05 | H051 | 120.7° | 120.0° |
| C05 | C06 | H061 | 120.1° | 119.9° |
| C03 | C04 | C05 | 123.1° | 120.0° |
| C03 | C04 | S07 | 120.1° | 120.0° |
| C04 | C03 | H031 | 121.2° | 120.0° |
| C37 | C11 | N10 | 106.2° | 109.5° |
| C11 | C37 | C39 | 112.5° | 109.4° |
| C37 | C11 | H111 | 110.3° | 109.5° |
| C37 | C11 | H112 | 110.3° | 109.5° |
| C11 | C37 | H371 | 106.7° | 109.5° |
| C11 | N10 | C12 | 124.8° | 120.0° |
| C11 | N10 | S07 | 114.6° | 120.0° |
| N10 | C11 | H111 | 110.3° | 109.5° |
| N10 | C11 | H112 | 110.3° | 109.4° |
| C39 | C37 | H371 | 107.2° | 109.5° |
| C37 | C39 | H393 | 109.5° | 109.5° |
| C37 | C39 | H391 | 109.5° | 109.5° |
| C37 | C39 | H392 | 109.5° | 109.5° |
| C13 | C12 | N10 | 109.5° | 109.5° |
| C12 | C13 | C15 | 107.8° | 109.5° |
| C12 | C13 | H131 | 110.3° | 109.5° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.5° | 109.5° |
| C12 | N10 | S07 | 110.1° | 120.0° |
| N10 | C12 | H121 | 109.5° | 109.4° |
| N10 | C12 | H122 | 109.5° | 109.5° |
| C13 | C15 | C28 | 110.1° | 109.5° |
| C13 | C15 | N16 | 104.4° | 109.5° |
| C15 | C13 | H131 | 110.1° | 109.5° |
| C13 | C15 | H151 | 110.5° | 109.5° |
| N10 | S07 | C04 | 107.0° | 107.2° |
| N10 | S07 | O09 | 108.2° | 106.4° |
| N10 | S07 | O08 | 105.4° | 106.4° |
| C05 | C04 | S07 | 116.8° | 120.0° |
| C04 | C05 | H051 | 120.7° | 120.0° |
| C04 | S07 | O09 | 106.3° | 106.4° |
| C04 | S07 | O08 | 107.2° | 106.4° |
| O09 | S07 | O08 | 122.0° | 123.2° |
| C15 | C28 | C29 | 103.6° | 109.4° |
| C28 | C15 | N16 | 109.6° | 109.5° |
| C28 | C15 | H151 | 110.5° | 109.5° |
| C15 | C28 | H282 | 110.9° | 109.5° |
| C15 | C28 | H281 | 110.9° | 109.4° |
| C28 | C29 | C34 | 117.7° | 119.9° |
| C28 | C29 | C30 | 119.6° | 120.0° |
| C29 | C28 | H282 | 110.9° | 109.5° |
| C29 | C28 | H281 | 110.9° | 109.5° |
| C15 | N16 | C17 | 122.3° | 120.0° |
| N16 | C15 | H151 | 111.6° | 109.5° |
| C15 | N16 | H161 | 118.8° | 120.0° |
| N16 | C17 | O19 | 109.9° | 120.0° |
| N16 | C17 | O18 | 125.5° | 120.0° |
| C17 | N16 | H161 | 118.8° | 120.0° |
| C34 | C29 | C30 | 122.6° | 120.1° |
| C29 | C34 | C33 | 118.8° | 120.1° |
| C29 | C34 | H341 | 120.6° | 120.0° |
| C29 | C30 | C31 | 118.2° | 120.1° |
| C29 | C30 | H301 | 120.9° | 120.0° |
| O19 | C17 | O18 | 124.6° | 120.0° |
| C17 | O19 | C20 | 114.8° | 117.0° |
| C34 | C33 | C32 | 119.3° | 119.9° |
| C34 | C33 | H331 | 120.4° | 120.0° |
| C33 | C34 | H341 | 120.6° | 120.0° |
| O19 | C20 | C21 | 100.9° | 110.6° |
| O19 | C20 | C23 | 110.4° | 110.5° |
| O19 | C20 | H201 | 112.7° | 110.4° |
| O22 | C21 | C20 | 96.2° | 104.8° |
| C21 | O22 | C24 | 110.8° | 106.0° |
| O22 | C21 | H212 | 112.7° | 110.4° |
| O22 | C21 | H211 | 112.7° | 110.4° |
| C21 | C20 | C23 | 108.7° | 104.1° |
| C21 | C20 | H201 | 109.9° | 110.5° |
| C20 | C21 | H212 | 112.7° | 110.4° |
| C20 | C21 | H211 | 112.6° | 110.4° |
| C30 | C31 | C32 | 119.3° | 120.0° |
| C31 | C30 | H301 | 120.9° | 120.0° |
| C30 | C31 | H311 | 120.4° | 120.1° |
| O22 | C24 | O27 | 111.2° | 109.2° |
| O22 | C24 | C23 | 104.5° | 104.9° |
| O22 | C24 | H241 | 111.6° | 111.8° |
| C20 | C23 | C24 | 105.4° | 104.4° |
| C20 | C23 | C25 | 116.8° | 109.1° |
| C23 | C20 | H201 | 113.4° | 110.5° |
| C20 | C23 | H231 | 111.2° | 113.1° |
| O27 | C26 | C25 | 101.1° | 105.5° |
| C26 | O27 | C24 | 108.5° | 110.2° |
| O27 | C26 | H261 | 111.5° | 110.3° |
| O27 | C26 | H262 | 111.5° | 110.3° |
| C26 | C25 | C23 | 108.6° | 101.0° |
| C25 | C26 | H261 | 111.5° | 111.3° |
| C25 | C26 | H262 | 111.5° | 108.9° |
| C26 | C25 | H251 | 109.7° | 111.1° |
| C26 | C25 | H252 | 109.7° | 111.1° |
| O27 | C24 | C23 | 108.8° | 107.1° |
| O27 | C24 | H241 | 112.6° | 111.7° |
| C33 | C32 | C31 | 121.9° | 119.9° |
| C33 | C32 | O35 | 117.5° | 120.1° |
| C32 | C33 | H331 | 120.4° | 120.0° |
| C24 | C23 | C25 | 104.1° | 102.2° |
| C23 | C24 | H241 | 107.7° | 111.8° |
| C24 | C23 | H231 | 107.3° | 113.4° |
| C25 | C23 | H231 | 111.3° | 113.8° |
| C23 | C25 | H251 | 109.7° | 111.2° |
| C23 | C25 | H252 | 109.7° | 111.1° |
| C31 | C32 | O35 | 120.6° | 120.1° |
| C32 | C31 | H311 | 120.4° | 120.0° |
| C32 | O35 | C41 | 112.0° | 117.0° |
| O35 | C41 | P42 | 101.3° | 109.5° |
| O35 | C41 | H411 | 111.4° | 109.5° |
| O35 | C41 | H412 | 111.5° | 109.5° |
| C41 | P42 | O43 | 103.2° | 109.5° |
| C41 | P42 | O49 | 115.4° | 109.4° |
| C41 | P42 | O44 | 103.4° | 109.5° |
| P42 | C41 | H411 | 111.5° | 109.4° |
| P42 | C41 | H412 | 111.4° | 109.4° |
| O43 | P42 | O49 | 108.7° | 109.5° |
| O43 | P42 | O44 | 117.4° | 109.5° |
| P42 | O43 | C45 | 121.2° | 123.0° |
| O49 | P42 | O44 | 108.8° | 109.5° |
| P42 | O44 | C46 | 120.2° | 123.0° |
| O43 | C45 | C47 | 106.5° | 109.5° |
| O43 | C45 | H451 | 110.2° | 109.5° |
| O43 | C45 | H452 | 110.2° | 109.4° |
| C47 | C45 | H451 | 110.2° | 109.5° |
| C47 | C45 | H452 | 110.2° | 109.4° |
| C45 | C47 | H472 | 109.5° | 109.5° |
| C45 | C47 | H473 | 109.5° | 109.4° |
| C45 | C47 | H471 | 109.5° | 109.5° |
| O44 | C46 | C48 | 112.9° | 109.5° |
| O44 | C46 | H461 | 108.6° | 109.5° |
| O44 | C46 | H462 | 108.6° | 109.5° |
| C48 | C46 | H461 | 108.6° | 109.5° |
| C48 | C46 | H462 | 108.6° | 109.4° |
| C46 | C48 | H481 | 109.5° | 109.4° |
| C46 | C48 | H482 | 109.5° | 109.5° |
| C46 | C48 | H483 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 110.4° |
| H261 | C26 | H262 | 109.5° | 110.4° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.4° | 111.1° |
| H362 | C36 | H363 | 109.4° | 109.5° |
| H362 | C36 | H361 | 109.4° | 109.5° |
| H363 | C36 | H361 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.4° |
| H393 | C39 | H391 | 109.5° | 109.5° |
| H393 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H472 | C47 | H473 | 109.4° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.5° |
| H473 | C47 | H471 | 109.5° | 109.5° |
| H481 | C48 | H482 | 109.4° | 109.4° |
| H481 | C48 | H483 | 109.5° | 109.5° |
| H482 | C48 | H483 | 109.5° | 109.6° |
| H503 | C50 | H501 | 109.5° | 109.5° |
| H503 | C50 | H502 | 109.5° | 109.5° |
| H501 | C50 | H502 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O51 | C40 | C50 | C01 | 111.3° | 120.0° |
| O51 | C40 | C50 | H401 | 123.2° | 120.0° |
| O51 | C40 | C01 | H401 | 120.9° | 120.1° |
| O51 | C40 | C01 | C02 | 77.7° | 34.7° |
| O51 | C40 | C01 | C06 | 99.3° | 145.0° |
| O51 | C40 | C50 | H503 | 180.0° | 180.0° |
| O51 | C40 | C50 | H501 | 60.0° | 60.0° |
| O51 | C40 | C50 | H502 | 60.0° | 60.0° |
| C50 | C40 | C01 | H401 | 125.5° | 120.0° |
| C50 | C40 | C01 | C02 | 168.6° | 85.2° |
| C50 | C40 | C01 | C06 | 14.4° | 95.0° |
| C40 | C50 | H503 | H501 | 120.0° | 120.0° |
| C40 | C50 | H503 | H502 | 120.0° | 120.0° |
| C40 | C50 | H501 | H502 | 120.0° | 120.0° |
| C50 | C40 | O51 | H511 | 180.0° | 60.0° |
| C40 | C01 | C02 | C06 | 177.0° | 179.7° |
| C40 | C01 | C02 | C03 | 178.7° | 179.7° |
| C40 | C01 | C06 | C05 | 178.6° | 179.7° |
| C40 | C01 | C02 | H021 | 1.3° | 0.2° |
| C40 | C01 | C06 | H061 | 1.4° | 0.3° |
| C01 | C40 | C50 | H503 | 68.7° | 60.0° |
| C01 | C40 | C50 | H501 | 171.3° | 180.0° |
| C01 | C40 | C50 | H502 | 51.3° | 60.0° |
| C01 | C40 | O51 | H511 | 62.0° | 59.9° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 1.6° | 0.0° |
| C01 | C02 | C03 | C04 | 1.2° | 0.0° |
| C01 | C02 | C03 | H031 | 178.8° | 180.0° |
| C02 | C01 | C06 | H061 | 178.4° | 179.9° |
| C02 | C01 | C40 | H401 | 43.1° | 154.8° |
| C03 | C02 | C01 | C06 | 1.7° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | S07 | 178.6° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 1.0° | 0.1° |
| C06 | C01 | C02 | H021 | 178.2° | 180.0° |
| C01 | C06 | C05 | H051 | 179.0° | 180.0° |
| C06 | C01 | C40 | H401 | 139.9° | 24.9° |
| C36 | C38 | C37 | H381 | 120.3° | 120.0° |
| C36 | C38 | C37 | H382 | 120.3° | 120.0° |
| C36 | C38 | C37 | C11 | 48.3° | 175.0° |
| C36 | C38 | C37 | C39 | 78.2° | 65.0° |
| C38 | C36 | H362 | H363 | 120.0° | 119.9° |
| C38 | C36 | H362 | H361 | 120.0° | 120.1° |
| C38 | C36 | H363 | H361 | 120.0° | 120.0° |
| C36 | C38 | C37 | H371 | 161.6° | 55.0° |
| C36 | C38 | H381 | H382 | 119.2° | 120.0° |
| C38 | C37 | C11 | C39 | 129.5° | 120.0° |
| C38 | C37 | C11 | H371 | 113.2° | 120.0° |
| C38 | C37 | C11 | N10 | 170.9° | 174.7° |
| C38 | C37 | C39 | H371 | 119.8° | 120.0° |
| C38 | C37 | C11 | H111 | 51.4° | 54.6° |
| C38 | C37 | C11 | H112 | 69.6° | 65.4° |
| C37 | C38 | C36 | H362 | 180.0° | 60.0° |
| C37 | C38 | C36 | H363 | 60.0° | 180.0° |
| C37 | C38 | C36 | H361 | 60.0° | 60.1° |
| C37 | C38 | H381 | H382 | 119.2° | 120.0° |
| C38 | C37 | C39 | H393 | 180.0° | 174.8° |
| C38 | C37 | C39 | H391 | 60.0° | 65.1° |
| C38 | C37 | C39 | H392 | 60.0° | 54.8° |
| O14 | C13 | C12 | C15 | 118.0° | 120.0° |
| O14 | C13 | C12 | H131 | 121.7° | 120.0° |
| O14 | C13 | C12 | N10 | 164.0° | 65.0° |
| O14 | C13 | C15 | H131 | 124.3° | 120.0° |
| O14 | C13 | C15 | C28 | 45.2° | 60.0° |
| O14 | C13 | C15 | N16 | 72.3° | 180.0° |
| O14 | C13 | C15 | H151 | 167.5° | 60.0° |
| O14 | C13 | C12 | H121 | 76.0° | 175.0° |
| O14 | C13 | C12 | H122 | 44.0° | 55.0° |
| C06 | C05 | C04 | C03 | 0.5° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | S07 | 178.7° | 180.0° |
| C03 | C04 | S07 | N10 | 83.1° | 84.0° |
| C03 | C04 | C05 | S07 | 179.2° | 180.0° |
| C03 | C04 | S07 | O09 | 32.3° | 29.5° |
| C03 | C04 | S07 | O08 | 164.3° | 162.4° |
| C04 | C03 | C02 | H021 | 178.8° | 179.9° |
| C03 | C04 | C05 | H051 | 179.5° | 179.9° |
| C37 | C11 | N10 | H111 | 119.5° | 120.0° |
| C37 | C11 | N10 | H112 | 119.5° | 120.0° |
| C11 | C37 | C39 | H371 | 116.9° | 120.0° |
| C37 | C11 | N10 | C12 | 80.0° | 64.5° |
| C37 | C11 | N10 | S07 | 138.8° | 115.5° |
| C37 | C11 | H111 | H112 | 121.5° | 120.0° |
| C11 | C37 | C38 | H381 | 168.6° | 55.0° |
| C11 | C37 | C38 | H382 | 72.0° | 65.0° |
| C11 | C37 | C39 | H393 | 56.7° | 65.2° |
| C11 | C37 | C39 | H391 | 63.3° | 54.8° |
| C11 | C37 | C39 | H392 | 176.7° | 174.8° |
| N10 | C11 | C37 | C39 | 59.6° | 65.3° |
| C11 | N10 | C12 | C13 | 100.8° | 85.0° |
| C11 | N10 | C12 | S07 | 142.6° | 180.0° |
| C11 | N10 | S07 | C04 | 55.6° | 94.9° |
| C11 | N10 | S07 | O09 | 169.8° | 151.6° |
| C11 | N10 | S07 | O08 | 58.3° | 18.7° |
| N10 | C11 | H111 | H112 | 121.5° | 120.0° |
| C11 | N10 | C12 | H121 | 139.2° | 35.0° |
| C11 | N10 | C12 | H122 | 19.2° | 155.0° |
| N10 | C11 | C37 | H371 | 57.7° | 54.7° |
| C39 | C37 | C11 | H111 | 179.1° | 174.6° |
| C39 | C37 | C11 | H112 | 59.9° | 54.6° |
| C39 | C37 | C38 | H381 | 42.0° | 175.0° |
| C39 | C37 | C38 | H382 | 161.5° | 55.0° |
| C37 | C39 | H393 | H391 | 120.0° | 120.1° |
| C37 | C39 | H393 | H392 | 120.0° | 120.0° |
| C37 | C39 | H391 | H392 | 120.0° | 120.0° |
| C13 | C12 | N10 | H121 | 120.0° | 120.0° |
| C13 | C12 | N10 | H122 | 120.0° | 120.0° |
| C12 | C13 | C15 | H131 | 120.4° | 120.0° |
| C13 | C12 | N10 | S07 | 116.6° | 95.0° |
| C12 | C13 | C15 | C28 | 70.1° | 180.0° |
| C12 | C13 | C15 | N16 | 172.3° | 60.0° |
| C12 | C13 | C15 | H151 | 52.2° | 60.0° |
| C13 | C12 | H121 | H122 | 120.0° | 120.0° |
| C12 | C13 | O14 | H141 | 180.0° | 60.0° |
| N10 | C12 | C13 | C15 | 78.0° | 175.0° |
| C12 | N10 | S07 | C04 | 91.1° | 85.1° |
| C12 | N10 | S07 | O09 | 23.0° | 28.4° |
| C12 | N10 | S07 | O08 | 155.0° | 161.3° |
| N10 | C12 | C13 | H131 | 42.3° | 55.0° |
| C12 | N10 | C11 | H111 | 39.5° | 55.5° |
| C12 | N10 | C11 | H112 | 160.5° | 175.5° |
| N10 | C12 | H121 | H122 | 120.0° | 120.0° |
| C13 | C15 | C28 | N16 | 114.2° | 120.0° |
| C13 | C15 | C28 | H151 | 122.4° | 120.0° |
| C13 | C15 | C28 | C29 | 175.2° | 175.0° |
| C13 | C15 | N16 | H151 | 119.4° | 120.0° |
| C13 | C15 | N16 | C17 | 112.2° | 60.0° |
| C13 | C15 | C28 | H282 | 56.1° | 65.0° |
| C13 | C15 | C28 | H281 | 65.8° | 55.0° |
| C15 | C13 | C12 | H121 | 42.0° | 55.0° |
| C15 | C13 | C12 | H122 | 162.0° | 65.0° |
| C13 | C15 | N16 | H161 | 67.7° | 120.0° |
| C15 | C13 | O14 | H141 | 63.6° | 60.0° |
| N10 | S07 | C04 | C05 | 96.1° | 96.0° |
| N10 | S07 | C04 | O09 | 115.4° | 113.6° |
| N10 | S07 | C04 | O08 | 112.6° | 113.5° |
| N10 | S07 | O09 | O08 | 122.3° | 123.0° |
| S07 | N10 | C11 | H111 | 101.7° | 124.4° |
| S07 | N10 | C11 | H112 | 19.3° | 4.4° |
| S07 | N10 | C12 | H121 | 3.4° | 145.0° |
| S07 | N10 | C12 | H122 | 123.4° | 25.0° |
| C05 | C04 | S07 | O09 | 148.5° | 150.4° |
| C05 | C04 | S07 | O08 | 16.5° | 17.5° |
| C05 | C04 | C03 | H031 | 179.4° | 179.9° |
| C04 | C05 | C06 | H061 | 179.0° | 180.0° |
| C04 | S07 | O09 | O08 | 123.1° | 122.9° |
| S07 | C04 | C03 | H031 | 1.4° | 0.0° |
| S07 | C04 | C05 | H051 | 1.3° | 0.0° |
| C15 | C28 | C29 | H282 | 119.1° | 120.0° |
| C15 | C28 | C29 | H281 | 119.1° | 119.9° |
| C28 | C15 | N16 | H151 | 122.7° | 120.0° |
| C28 | C15 | N16 | C17 | 129.9° | 60.0° |
| C15 | C28 | C29 | C34 | 112.0° | 90.0° |
| C15 | C28 | C29 | C30 | 67.4° | 89.7° |
| C28 | C15 | C13 | H131 | 169.5° | 60.0° |
| C15 | C28 | H282 | H281 | 122.8° | 120.0° |
| C28 | C15 | N16 | H161 | 50.1° | 120.0° |
| C29 | C28 | C15 | N16 | 60.9° | 65.0° |
| C28 | C29 | C34 | C30 | 179.3° | 179.8° |
| C28 | C29 | C34 | C33 | 178.4° | 179.7° |
| C28 | C29 | C30 | C31 | 178.3° | 180.0° |
| C29 | C28 | C15 | H151 | 62.5° | 55.0° |
| C29 | C28 | H282 | H281 | 122.7° | 120.0° |
| C28 | C29 | C30 | H301 | 1.7° | 0.0° |
| C28 | C29 | C34 | H341 | 1.6° | 0.1° |
| C15 | N16 | C17 | H161 | 180.0° | 180.0° |
| C15 | N16 | C17 | O19 | 174.9° | 180.0° |
| C15 | N16 | C17 | O18 | 4.8° | 0.0° |
| N16 | C15 | C13 | H131 | 51.9° | 60.0° |
| N16 | C15 | C28 | H282 | 58.1° | 55.0° |
| N16 | C15 | C28 | H281 | 180.0° | 175.0° |
| N16 | C17 | O19 | O18 | 179.7° | 180.0° |
| N16 | C17 | O19 | C20 | 167.0° | 180.0° |
| C17 | N16 | C15 | H151 | 7.2° | 180.0° |
| C29 | C34 | C33 | H341 | 180.0° | 179.7° |
| C34 | C29 | C30 | C31 | 1.0° | 0.3° |
| C29 | C34 | C33 | C32 | 0.6° | 0.6° |
| C34 | C29 | C28 | H282 | 7.1° | 30.0° |
| C34 | C29 | C28 | H281 | 129.0° | 150.0° |
| C34 | C29 | C30 | H301 | 179.0° | 179.7° |
| C29 | C34 | C33 | H331 | 179.4° | 179.7° |
| C30 | C29 | C34 | C33 | 0.9° | 0.6° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.8° | 0.0° |
| C30 | C29 | C28 | H282 | 173.5° | 150.3° |
| C30 | C29 | C28 | H281 | 51.7° | 30.2° |
| C29 | C30 | C31 | H311 | 179.3° | 179.9° |
| C30 | C29 | C34 | H341 | 179.1° | 179.7° |
| C17 | O19 | C20 | C21 | 133.4° | 95.2° |
| C17 | O19 | C20 | C23 | 111.7° | 150.0° |
| C17 | O19 | C20 | H201 | 16.2° | 27.5° |
| O19 | C17 | N16 | H161 | 5.1° | 0.0° |
| O18 | C17 | O19 | C20 | 12.7° | 0.0° |
| O18 | C17 | N16 | H161 | 175.2° | 180.0° |
| C34 | C33 | C32 | H331 | 180.0° | 179.7° |
| C34 | C33 | C32 | C31 | 0.4° | 0.3° |
| C34 | C33 | C32 | O35 | 178.2° | 179.8° |
| O19 | C20 | C21 | O22 | 78.5° | 93.1° |
| O19 | C20 | C21 | C23 | 116.1° | 118.7° |
| O19 | C20 | C21 | H201 | 119.2° | 122.6° |
| O19 | C20 | C23 | H201 | 127.6° | 122.5° |
| O19 | C20 | C23 | C24 | 80.4° | 115.7° |
| O19 | C20 | C23 | C25 | 34.6° | 7.1° |
| O19 | C20 | C21 | H212 | 39.2° | 148.0° |
| O19 | C20 | C21 | H211 | 163.7° | 25.7° |
| O19 | C20 | C23 | H231 | 163.7° | 120.5° |
| O22 | C21 | C20 | H212 | 117.8° | 118.8° |
| O22 | C21 | C20 | H211 | 117.8° | 118.8° |
| O22 | C21 | C20 | C23 | 37.6° | 25.6° |
| C21 | O22 | C24 | O27 | 134.7° | 152.4° |
| C21 | O22 | C24 | C23 | 17.5° | 37.9° |
| O22 | C21 | C20 | H201 | 162.2° | 144.2° |
| O22 | C21 | H212 | H211 | 126.2° | 122.3° |
| C21 | O22 | C24 | H241 | 98.6° | 83.4° |
| C20 | C21 | O22 | C24 | 32.7° | 40.0° |
| C21 | C20 | C23 | H201 | 122.6° | 118.7° |
| C21 | C20 | C23 | C24 | 29.4° | 3.0° |
| C21 | C20 | C23 | C25 | 144.4° | 111.7° |
| C20 | C21 | H212 | H211 | 126.2° | 122.3° |
| C21 | C20 | C23 | H231 | 86.5° | 120.7° |
| C30 | C31 | C32 | C33 | 0.5° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | O35 | 178.1° | 180.0° |
| O22 | C24 | C23 | C20 | 7.6° | 20.4° |
| O22 | C24 | O27 | C26 | 107.3° | 112.9° |
| O22 | C24 | O27 | C23 | 114.5° | 113.1° |
| O22 | C24 | O27 | H241 | 126.1° | 124.1° |
| O22 | C24 | C23 | H241 | 118.8° | 121.3° |
| O22 | C24 | C23 | C25 | 131.0° | 93.2° |
| C24 | O22 | C21 | H212 | 150.4° | 78.8° |
| C24 | O22 | C21 | H211 | 85.1° | 158.9° |
| O22 | C24 | C23 | H231 | 111.0° | 143.9° |
| C20 | C23 | C25 | C26 | 89.3° | 144.6° |
| C20 | C23 | C24 | O27 | 111.3° | 136.4° |
| C20 | C23 | C24 | C25 | 123.4° | 113.6° |
| C20 | C23 | C24 | H231 | 118.6° | 123.5° |
| C20 | C23 | C25 | H231 | 129.1° | 127.3° |
| C23 | C20 | C21 | H212 | 155.4° | 93.3° |
| C23 | C20 | C21 | H211 | 80.2° | 144.4° |
| C20 | C23 | C24 | H241 | 126.4° | 100.9° |
| C20 | C23 | C25 | H251 | 150.8° | 97.5° |
| C20 | C23 | C25 | H252 | 30.6° | 26.7° |
| O27 | C26 | C25 | H261 | 118.6° | 119.7° |
| O27 | C26 | C25 | H262 | 118.6° | 118.4° |
| C26 | O27 | C24 | C23 | 7.3° | 0.2° |
| O27 | C26 | C25 | C23 | 30.4° | 35.8° |
| C26 | O27 | C24 | H241 | 126.6° | 122.9° |
| O27 | C26 | H261 | H262 | 123.9° | 122.2° |
| O27 | C26 | C25 | H251 | 89.4° | 153.8° |
| O27 | C26 | C25 | H252 | 150.3° | 82.1° |
| C25 | C26 | O27 | C24 | 21.9° | 22.8° |
| C26 | C25 | C23 | C24 | 26.3° | 34.5° |
| C26 | C25 | C23 | H251 | 119.9° | 117.9° |
| C26 | C25 | C23 | H252 | 119.9° | 117.9° |
| C25 | C26 | H261 | H262 | 123.9° | 121.1° |
| C26 | C25 | C23 | H231 | 141.6° | 88.1° |
| C26 | C25 | H251 | H252 | 120.4° | 124.2° |
| O27 | C24 | C23 | H241 | 122.3° | 122.7° |
| O27 | C24 | C23 | C25 | 12.1° | 22.8° |
| C24 | O27 | C26 | H261 | 140.5° | 143.1° |
| C24 | O27 | C26 | H262 | 96.8° | 94.7° |
| O27 | C24 | C23 | H231 | 130.2° | 100.1° |
| C33 | C32 | C31 | O35 | 178.6° | 180.0° |
| C33 | C32 | O35 | C41 | 151.5° | 0.1° |
| C33 | C32 | C31 | H311 | 179.6° | 179.9° |
| C32 | C33 | C34 | H341 | 179.4° | 179.7° |
| C24 | C23 | C25 | H231 | 115.3° | 122.7° |
| C24 | C23 | C20 | H201 | 152.0° | 121.7° |
| C24 | C23 | C25 | H251 | 93.5° | 152.4° |
| C24 | C23 | C25 | H252 | 146.2° | 83.4° |
| C25 | C23 | C20 | H201 | 93.0° | 129.6° |
| C25 | C23 | C24 | H241 | 110.2° | 145.5° |
| C23 | C25 | C26 | H261 | 149.1° | 155.5° |
| C23 | C25 | C26 | H262 | 88.2° | 82.6° |
| C23 | C25 | H251 | H252 | 120.4° | 124.3° |
| C31 | C32 | O35 | C41 | 29.9° | 180.0° |
| C32 | C31 | C30 | H301 | 179.2° | 180.0° |
| C31 | C32 | C33 | H331 | 179.6° | 180.0° |
| C32 | O35 | C41 | P42 | 171.4° | 75.0° |
| O35 | C32 | C31 | H311 | 1.9° | 0.1° |
| O35 | C32 | C33 | H331 | 1.8° | 0.1° |
| C32 | O35 | C41 | H411 | 69.9° | 165.0° |
| C32 | O35 | C41 | H412 | 52.8° | 45.0° |
| O35 | C41 | P42 | H411 | 118.7° | 120.0° |
| O35 | C41 | P42 | H412 | 118.7° | 120.0° |
| O35 | C41 | P42 | O43 | 54.6° | 180.0° |
| O35 | C41 | P42 | O49 | 63.8° | 60.0° |
| O35 | C41 | P42 | O44 | 177.5° | 60.0° |
| O35 | C41 | H411 | H412 | 123.8° | 120.0° |
| C41 | P42 | O43 | O49 | 123.0° | 120.0° |
| C41 | P42 | O43 | O44 | 113.0° | 120.0° |
| C41 | P42 | O49 | O44 | 115.7° | 120.0° |
| C41 | P42 | O43 | C45 | 119.2° | 174.9° |
| C41 | P42 | O44 | C46 | 45.9° | 175.0° |
| P42 | C41 | H411 | H412 | 123.8° | 120.0° |
| O43 | P42 | O49 | O44 | 129.0° | 120.0° |
| P42 | O43 | C45 | C47 | 153.0° | 180.0° |
| O43 | P42 | O44 | C46 | 67.0° | 65.0° |
| O43 | P42 | C41 | H411 | 64.0° | 60.0° |
| O43 | P42 | C41 | H412 | 173.3° | 60.0° |
| P42 | O43 | C45 | H451 | 33.5° | 60.0° |
| P42 | O43 | C45 | H452 | 87.4° | 60.0° |
| O49 | P42 | O43 | C45 | 3.8° | 55.0° |
| O49 | P42 | O44 | C46 | 169.0° | 55.0° |
| O49 | P42 | C41 | H411 | 177.5° | 60.0° |
| O49 | P42 | C41 | H412 | 54.9° | 180.0° |
| O44 | P42 | O43 | C45 | 127.8° | 65.0° |
| P42 | O44 | C46 | C48 | 172.3° | 180.0° |
| O44 | P42 | C41 | H411 | 58.9° | 180.0° |
| O44 | P42 | C41 | H412 | 63.8° | 60.0° |
| P42 | O44 | C46 | H461 | 51.8° | 60.0° |
| P42 | O44 | C46 | H462 | 67.2° | 60.0° |
| O43 | C45 | C47 | H451 | 119.5° | 120.1° |
| O43 | C45 | C47 | H452 | 119.5° | 119.9° |
| O43 | C45 | H451 | H452 | 121.4° | 120.0° |
| O43 | C45 | C47 | H472 | 180.0° | 179.9° |
| O43 | C45 | C47 | H473 | 60.0° | 60.1° |
| O43 | C45 | C47 | H471 | 60.0° | 59.9° |
| C47 | C45 | H451 | H452 | 121.4° | 120.0° |
| C45 | C47 | H472 | H473 | 120.0° | 120.0° |
| C45 | C47 | H472 | H471 | 120.0° | 120.0° |
| C45 | C47 | H473 | H471 | 120.0° | 120.0° |
| O44 | C46 | C48 | H461 | 120.5° | 120.0° |
| O44 | C46 | C48 | H462 | 120.5° | 120.0° |
| O44 | C46 | H461 | H462 | 118.4° | 120.0° |
| O44 | C46 | C48 | H481 | 180.0° | 60.0° |
| O44 | C46 | C48 | H482 | 60.0° | 59.9° |
| O44 | C46 | C48 | H483 | 60.0° | 180.0° |
| C48 | C46 | H461 | H462 | 118.4° | 120.0° |
| C46 | C48 | H481 | H482 | 120.0° | 120.0° |
| C46 | C48 | H481 | H483 | 120.0° | 120.0° |
| C46 | C48 | H482 | H483 | 120.0° | 120.1° |
| H131 | C13 | C15 | H151 | 68.2° | 180.0° |
| H131 | C13 | C12 | H121 | 162.3° | 65.0° |
| H131 | C13 | C12 | H122 | 77.7° | 175.0° |
| H131 | C13 | O14 | H141 | 59.5° | 180.0° |
| H151 | C15 | C28 | H282 | 178.4° | 175.0° |
| H151 | C15 | C28 | H281 | 56.5° | 64.9° |
| H151 | C15 | N16 | H161 | 172.9° | 0.0° |
| H201 | C20 | C21 | H212 | 80.0° | 25.4° |
| H201 | C20 | C21 | H211 | 44.5° | 96.9° |
| H201 | C20 | C23 | H231 | 36.1° | 2.0° |
| H241 | C24 | C23 | H231 | 7.8° | 22.6° |
| H261 | C26 | C25 | H251 | 29.2° | 86.6° |
| H261 | C26 | C25 | H252 | 91.0° | 37.6° |
| H262 | C26 | C25 | H251 | 151.9° | 35.4° |
| H262 | C26 | C25 | H252 | 31.7° | 159.5° |
| H021 | C02 | C03 | H031 | 1.2° | 0.1° |
| H051 | C05 | C06 | H061 | 1.0° | 0.0° |
| H111 | C11 | C37 | H371 | 61.8° | 65.4° |
| H112 | C11 | C37 | H371 | 177.2° | 174.6° |
| H231 | C23 | C25 | H251 | 21.7° | 29.7° |
| H231 | C23 | C25 | H252 | 98.5° | 154.0° |
| H301 | C30 | C31 | H311 | 0.8° | 0.1° |
| H331 | C33 | C34 | H341 | 0.6° | 0.0° |
| H362 | C36 | H363 | H361 | 119.9° | 120.1° |
| H362 | C36 | C38 | H381 | 59.7° | 180.0° |
| H362 | C36 | C38 | H382 | 59.8° | 60.0° |
| H363 | C36 | C38 | H381 | 60.3° | 60.0° |
| H363 | C36 | C38 | H382 | 179.8° | 60.0° |
| H361 | C36 | C38 | H381 | 179.7° | 60.0° |
| H361 | C36 | C38 | H382 | 60.2° | 179.9° |
| H371 | C37 | C38 | H381 | 78.1° | 65.0° |
| H371 | C37 | C38 | H382 | 41.4° | 175.0° |
| H371 | C37 | C39 | H393 | 60.2° | 54.8° |
| H371 | C37 | C39 | H391 | 179.8° | 174.8° |
| H371 | C37 | C39 | H392 | 59.8° | 65.2° |
| H393 | C39 | H391 | H392 | 120.0° | 120.0° |
| H401 | C40 | C50 | H503 | 56.8° | 60.0° |
| H401 | C40 | C50 | H501 | 63.2° | 60.0° |
| H401 | C40 | C50 | H502 | 176.8° | 180.0° |
| H401 | C40 | O51 | H511 | 57.7° | 180.0° |
| H451 | C45 | C47 | H472 | 60.5° | 60.0° |
| H451 | C45 | C47 | H473 | 179.5° | 60.0° |
| H451 | C45 | C47 | H471 | 59.5° | 180.0° |
| H452 | C45 | C47 | H472 | 60.4° | 60.0° |
| H452 | C45 | C47 | H473 | 59.5° | 180.0° |
| H452 | C45 | C47 | H471 | 179.5° | 60.0° |
| H461 | C46 | C48 | H481 | 59.5° | 60.0° |
| H461 | C46 | C48 | H482 | 179.5° | 179.9° |
| H461 | C46 | C48 | H483 | 60.5° | 59.9° |
| H462 | C46 | C48 | H481 | 59.5° | 179.9° |
| H462 | C46 | C48 | H482 | 60.5° | 60.1° |
| H462 | C46 | C48 | H483 | 179.5° | 60.1° |
| H472 | C47 | H473 | H471 | 120.0° | 120.0° |
| H481 | C48 | H482 | H483 | 120.0° | 120.0° |
| H503 | C50 | H501 | H502 | 120.0° | 120.0° |
