YUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | O14 | sing | 1.43Å | 1.38Å | |
| C15 | C28 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.46Å | 1.45Å | |
| C17 | N16 | sing | 1.35Å | 1.50Å | |
| C17 | O18 | doub | 1.22Å | 1.21Å | |
| C17 | O19 | sing | 1.35Å | 1.43Å | |
| C20 | C21 | sing | 1.54Å | 1.60Å | |
| C20 | C23 | sing | 1.54Å | 1.37Å | |
| C20 | O19 | sing | 1.45Å | 1.45Å | |
| C21 | O22 | sing | 1.43Å | 1.60Å | |
| C24 | C23 | sing | 1.56Å | 1.67Å | |
| C24 | O22 | sing | 1.44Å | 1.38Å | |
| C24 | O27 | sing | 1.44Å | 1.31Å | |
| C26 | C25 | sing | 1.54Å | 1.55Å | |
| C26 | O27 | sing | 1.44Å | 1.62Å | |
| C28 | C29 | sing | 1.51Å | 1.55Å | |
| C01 | C02 | doub | 1.38Å | 1.53Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.50Å | Aromatic |
| C01 | C39 | sing | 1.51Å | 1.57Å | |
| C02 | C03 | sing | 1.38Å | 1.50Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.50Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.51Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.79Å | |
| C05 | C06 | doub | 1.38Å | 1.50Å | Aromatic |
| C11 | C36 | sing | 1.53Å | 1.57Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C12 | N10 | sing | 1.47Å | 1.53Å | |
| C23 | C25 | sing | 1.54Å | 1.36Å | |
| C29 | C30 | doub | 1.38Å | 1.55Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.54Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.53Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.53Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.55Å | Aromatic |
| C32 | O35 | sing | 1.36Å | 1.41Å | |
| C33 | C34 | doub | 1.38Å | 1.50Å | Aromatic |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | C38 | sing | 1.53Å | 1.57Å | |
| C39 | C41 | sing | 1.53Å | 1.52Å | |
| C39 | O48 | sing | 1.43Å | 1.38Å | |
| C40 | C42 | sing | 1.51Å | 1.56Å | |
| C40 | O35 | sing | 1.43Å | 1.42Å | |
| C42 | C43 | doub | 1.34Å | 1.44Å | Aromatic |
| C42 | N46 | sing | 1.32Å | 1.56Å | Aromatic |
| C43 | S44 | sing | 1.76Å | 1.52Å | Aromatic |
| C45 | C47 | sing | 1.51Å | 1.54Å | |
| C45 | N46 | doub | 1.29Å | 1.44Å | Aromatic |
| C45 | S44 | sing | 1.71Å | 1.52Å | Aromatic |
| N10 | S07 | sing | 1.66Å | 1.72Å | |
| O08 | S07 | doub | 1.42Å | 1.46Å | |
| O09 | S07 | doub | 1.42Å | 1.47Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | 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 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | 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 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | 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 | H361 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O48 | H481 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C12 | 108.4° | 109.5° |
| C15 | C13 | O14 | 107.8° | 109.5° |
| C13 | C15 | C28 | 111.4° | 109.5° |
| C13 | C15 | N16 | 106.7° | 109.5° |
| C15 | C13 | H131 | 108.2° | 109.5° |
| C13 | C15 | H151 | 110.2° | 109.5° |
| C12 | C13 | O14 | 113.3° | 109.5° |
| C13 | C12 | N10 | 106.8° | 109.5° |
| C12 | C13 | H131 | 108.6° | 109.4° |
| C13 | C12 | H122 | 110.1° | 109.5° |
| C13 | C12 | H121 | 110.1° | 109.5° |
| O14 | C13 | H131 | 110.5° | 109.4° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C28 | C15 | N16 | 106.3° | 109.4° |
| C15 | C28 | C29 | 108.4° | 109.5° |
| C28 | C15 | H151 | 110.5° | 109.4° |
| C15 | C28 | H281 | 109.8° | 109.5° |
| C15 | C28 | H282 | 109.7° | 109.5° |
| C15 | N16 | C17 | 124.3° | 120.0° |
| N16 | C15 | H151 | 111.7° | 109.5° |
| C15 | N16 | H161 | 117.9° | 119.9° |
| N16 | C17 | O18 | 124.2° | 120.0° |
| N16 | C17 | O19 | 114.2° | 120.0° |
| C17 | N16 | H161 | 117.8° | 120.0° |
| O18 | C17 | O19 | 121.6° | 120.0° |
| C17 | O19 | C20 | 115.6° | 117.0° |
| C21 | C20 | C23 | 107.4° | 104.7° |
| C21 | C20 | O19 | 99.6° | 110.4° |
| C20 | C21 | O22 | 98.5° | 107.4° |
| C21 | C20 | H201 | 109.8° | 110.4° |
| C20 | C21 | H211 | 112.1° | 109.8° |
| C20 | C21 | H212 | 112.1° | 109.9° |
| C23 | C20 | O19 | 113.7° | 110.4° |
| C20 | C23 | C24 | 104.0° | 102.5° |
| C20 | C23 | C25 | 111.1° | 108.8° |
| C23 | C20 | H201 | 113.3° | 110.4° |
| C20 | C23 | H231 | 111.4° | 113.6° |
| O19 | C20 | H201 | 112.0° | 110.4° |
| C21 | O22 | C24 | 107.5° | 107.8° |
| O22 | C21 | H211 | 112.1° | 109.9° |
| O22 | C21 | H212 | 112.1° | 109.9° |
| C23 | C24 | O22 | 107.5° | 103.9° |
| C23 | C24 | O27 | 105.2° | 103.7° |
| C24 | C23 | C25 | 110.8° | 102.4° |
| C23 | C24 | H241 | 106.9° | 113.1° |
| C24 | C23 | H231 | 107.5° | 114.0° |
| O22 | C24 | O27 | 114.1° | 108.8° |
| O22 | C24 | H241 | 110.7° | 112.9° |
| C24 | O27 | C26 | 110.0° | 107.5° |
| O27 | C24 | H241 | 111.9° | 113.5° |
| C25 | C26 | O27 | 104.2° | 107.4° |
| C26 | C25 | C23 | 105.3° | 104.6° |
| C25 | C26 | H261 | 110.8° | 109.9° |
| C25 | C26 | H262 | 110.8° | 109.9° |
| C26 | C25 | H251 | 110.5° | 110.4° |
| C26 | C25 | H252 | 110.5° | 110.4° |
| O27 | C26 | H261 | 110.8° | 109.9° |
| O27 | C26 | H262 | 110.8° | 109.8° |
| C28 | C29 | C30 | 120.3° | 119.9° |
| C28 | C29 | C34 | 118.6° | 120.0° |
| C29 | C28 | H281 | 109.7° | 109.5° |
| C29 | C28 | H282 | 109.8° | 109.4° |
| C02 | C01 | C06 | 121.6° | 120.0° |
| C02 | C01 | C39 | 118.1° | 120.0° |
| C01 | C02 | C03 | 119.8° | 120.1° |
| C01 | C02 | H021 | 120.1° | 120.0° |
| C06 | C01 | C39 | 120.2° | 120.0° |
| C01 | C06 | C05 | 119.0° | 120.0° |
| C01 | C06 | H061 | 120.5° | 120.0° |
| C01 | C39 | C41 | 110.0° | 109.5° |
| C01 | C39 | O48 | 100.4° | 109.5° |
| C01 | C39 | H391 | 109.4° | 109.5° |
| C02 | C03 | C04 | 117.2° | 120.0° |
| C03 | C02 | H021 | 120.1° | 120.0° |
| C02 | C03 | H031 | 121.4° | 120.0° |
| C03 | C04 | C05 | 123.7° | 120.0° |
| C03 | C04 | S07 | 119.7° | 120.0° |
| C04 | C03 | H031 | 121.4° | 120.0° |
| C05 | C04 | S07 | 116.5° | 120.0° |
| C04 | C05 | C06 | 118.6° | 120.0° |
| C04 | C05 | H051 | 120.7° | 119.9° |
| C04 | S07 | N10 | 104.7° | 107.2° |
| C04 | S07 | O08 | 107.7° | 106.4° |
| C04 | S07 | O09 | 109.2° | 106.4° |
| C06 | C05 | H051 | 120.7° | 120.0° |
| C05 | C06 | H061 | 120.5° | 120.0° |
| C36 | C11 | N10 | 109.3° | 109.5° |
| C11 | C36 | C37 | 113.2° | 109.5° |
| C11 | C36 | C38 | 107.9° | 109.5° |
| C36 | C11 | H111 | 109.5° | 109.5° |
| C36 | C11 | H112 | 109.5° | 109.5° |
| C11 | C36 | H361 | 108.2° | 109.5° |
| C11 | N10 | C12 | 121.4° | 120.0° |
| C11 | N10 | S07 | 114.2° | 120.0° |
| N10 | C11 | H111 | 109.5° | 109.5° |
| N10 | C11 | H112 | 109.5° | 109.5° |
| C12 | N10 | S07 | 113.3° | 120.0° |
| N10 | C12 | H122 | 110.1° | 109.5° |
| N10 | C12 | H121 | 110.1° | 109.5° |
| C25 | C23 | H231 | 111.7° | 114.4° |
| C23 | C25 | H251 | 110.5° | 110.5° |
| C23 | C25 | H252 | 110.5° | 110.4° |
| C30 | C29 | C34 | 121.1° | 120.1° |
| C29 | C30 | C31 | 119.1° | 120.1° |
| C29 | C30 | H301 | 120.5° | 120.0° |
| C29 | C34 | C33 | 120.0° | 120.1° |
| C29 | C34 | H341 | 120.0° | 120.0° |
| C30 | C31 | C32 | 119.1° | 119.9° |
| C31 | C30 | H301 | 120.5° | 119.9° |
| C30 | C31 | H311 | 120.4° | 120.0° |
| C31 | C32 | C33 | 121.6° | 119.9° |
| C31 | C32 | O35 | 120.2° | 120.0° |
| C32 | C31 | H311 | 120.4° | 120.0° |
| C33 | C32 | O35 | 118.2° | 120.1° |
| C32 | C33 | C34 | 119.1° | 119.9° |
| C32 | C33 | H331 | 120.4° | 120.0° |
| C32 | O35 | C40 | 119.9° | 117.0° |
| C34 | C33 | H331 | 120.4° | 120.0° |
| C33 | C34 | H341 | 120.0° | 119.9° |
| C37 | C36 | C38 | 110.3° | 109.5° |
| C37 | C36 | H361 | 109.0° | 109.4° |
| C36 | C37 | H371 | 109.5° | 109.5° |
| C36 | C37 | H373 | 109.5° | 109.5° |
| C36 | C37 | H372 | 109.5° | 109.5° |
| C38 | C36 | H361 | 108.2° | 109.4° |
| C36 | C38 | H381 | 109.5° | 109.5° |
| C36 | C38 | H383 | 109.5° | 109.5° |
| C36 | C38 | H382 | 109.4° | 109.4° |
| C41 | C39 | O48 | 114.1° | 109.5° |
| C41 | C39 | H391 | 110.2° | 109.5° |
| C39 | C41 | H412 | 109.5° | 109.5° |
| C39 | C41 | H411 | 109.5° | 109.5° |
| C39 | C41 | H413 | 109.5° | 109.4° |
| O48 | C39 | H391 | 112.3° | 109.4° |
| C39 | O48 | H481 | 109.5° | 114.0° |
| C42 | C40 | O35 | 103.3° | 109.5° |
| C40 | C42 | C43 | 125.9° | 122.7° |
| C40 | C42 | N46 | 126.0° | 122.8° |
| C42 | C40 | H401 | 111.0° | 109.4° |
| C42 | C40 | H402 | 111.0° | 109.4° |
| O35 | C40 | H401 | 111.0° | 109.5° |
| O35 | C40 | H402 | 111.0° | 109.5° |
| C43 | C42 | N46 | 108.0° | 114.5° |
| C42 | C43 | S44 | 107.9° | 107.9° |
| C42 | C43 | H431 | 126.0° | 126.1° |
| C42 | N46 | C45 | 108.5° | 117.1° |
| C43 | S44 | C45 | 107.8° | 90.3° |
| S44 | C43 | H431 | 126.0° | 126.0° |
| C47 | C45 | N46 | 126.0° | 124.9° |
| C47 | C45 | S44 | 126.3° | 124.9° |
| C45 | C47 | H472 | 109.5° | 109.5° |
| C45 | C47 | H471 | 109.5° | 109.5° |
| C45 | C47 | H473 | 109.5° | 109.5° |
| N46 | C45 | S44 | 107.7° | 110.2° |
| N10 | S07 | O08 | 108.3° | 106.4° |
| N10 | S07 | O09 | 110.2° | 106.4° |
| O08 | S07 | O09 | 116.1° | 123.1° |
| H211 | C21 | H212 | 109.5° | 109.9° |
| H261 | C26 | H262 | 109.5° | 109.9° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 110.5° |
| H371 | C37 | H373 | 109.4° | 109.5° |
| H371 | C37 | H372 | 109.5° | 109.5° |
| H373 | C37 | H372 | 109.5° | 109.4° |
| H381 | C38 | H383 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.4° | 109.5° |
| H383 | C38 | H382 | 109.5° | 109.4° |
| H401 | C40 | H402 | 109.4° | 109.5° |
| H412 | C41 | H411 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.4° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.4° |
| H472 | C47 | H473 | 109.5° | 109.4° |
| H471 | C47 | H473 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C12 | O14 | 119.6° | 120.1° |
| C15 | C13 | C12 | H131 | 117.3° | 120.0° |
| C15 | C13 | O14 | H131 | 118.0° | 120.0° |
| C13 | C15 | C28 | N16 | 115.8° | 120.0° |
| C13 | C15 | C28 | H151 | 122.9° | 120.0° |
| C13 | C15 | N16 | H151 | 120.4° | 120.0° |
| C13 | C15 | N16 | C17 | 113.7° | 60.0° |
| C13 | C15 | C28 | C29 | 173.6° | 175.0° |
| C15 | C13 | C12 | N10 | 73.8° | 175.0° |
| C13 | C15 | C28 | H281 | 53.8° | 65.0° |
| C13 | C15 | C28 | H282 | 66.5° | 55.0° |
| C15 | C13 | C12 | H122 | 45.7° | 55.0° |
| C15 | C13 | C12 | H121 | 166.6° | 65.0° |
| C13 | C15 | N16 | H161 | 66.3° | 120.0° |
| C15 | C13 | O14 | H141 | 180.0° | 60.0° |
| C12 | C13 | O14 | H131 | 122.1° | 119.9° |
| C12 | C13 | C15 | C28 | 69.9° | 180.0° |
| C12 | C13 | C15 | N16 | 174.5° | 60.0° |
| C13 | C12 | N10 | C11 | 104.7° | 83.9° |
| C13 | C12 | N10 | H122 | 119.6° | 120.0° |
| C13 | C12 | N10 | H121 | 119.6° | 120.0° |
| C13 | C12 | N10 | S07 | 113.3° | 96.1° |
| C12 | C13 | C15 | H151 | 53.1° | 60.0° |
| C13 | C12 | H122 | H121 | 121.2° | 120.0° |
| C12 | C13 | O14 | H141 | 60.1° | 60.0° |
| O14 | C13 | C15 | C28 | 53.1° | 60.0° |
| O14 | C13 | C15 | N16 | 62.5° | 180.0° |
| O14 | C13 | C12 | N10 | 166.6° | 64.9° |
| O14 | C13 | C15 | H151 | 176.1° | 60.0° |
| O14 | C13 | C12 | H122 | 73.8° | 175.1° |
| O14 | C13 | C12 | H121 | 47.0° | 55.1° |
| C28 | C15 | N16 | H151 | 120.6° | 120.0° |
| C28 | C15 | N16 | C17 | 127.3° | 60.0° |
| C15 | C28 | C29 | H281 | 119.8° | 120.0° |
| C15 | C28 | C29 | H282 | 119.8° | 120.0° |
| C15 | C28 | C29 | C30 | 112.5° | 90.0° |
| C15 | C28 | C29 | C34 | 67.4° | 90.3° |
| C28 | C15 | C13 | H131 | 172.5° | 60.0° |
| C15 | C28 | H281 | H282 | 120.5° | 120.0° |
| C28 | C15 | N16 | H161 | 52.7° | 120.0° |
| C15 | N16 | C17 | H161 | 180.0° | 180.0° |
| C15 | N16 | C17 | O18 | 2.8° | 0.0° |
| C15 | N16 | C17 | O19 | 178.7° | 180.0° |
| N16 | C15 | C28 | C29 | 57.8° | 65.0° |
| N16 | C15 | C13 | H131 | 57.0° | 59.9° |
| N16 | C15 | C28 | H281 | 62.0° | 55.0° |
| N16 | C15 | C28 | H282 | 177.6° | 175.0° |
| N16 | C17 | O18 | O19 | 178.4° | 179.9° |
| N16 | C17 | O19 | C20 | 163.3° | 180.0° |
| C17 | N16 | C15 | H151 | 6.7° | 180.0° |
| O18 | C17 | O19 | C20 | 15.3° | 0.1° |
| O18 | C17 | N16 | H161 | 177.2° | 180.0° |
| C17 | O19 | C20 | C21 | 139.4° | 91.5° |
| C17 | O19 | C20 | C23 | 106.7° | 153.3° |
| C17 | O19 | C20 | H201 | 23.4° | 30.9° |
| O19 | C17 | N16 | H161 | 1.3° | 0.0° |
| C21 | C20 | C23 | O19 | 109.2° | 118.8° |
| C21 | C20 | C23 | H201 | 121.5° | 118.8° |
| C21 | C20 | O19 | H201 | 116.1° | 122.4° |
| C20 | C21 | O22 | H211 | 118.2° | 119.4° |
| C20 | C21 | O22 | H212 | 118.2° | 119.5° |
| C21 | C20 | C23 | C24 | 30.7° | 18.4° |
| C20 | C21 | O22 | C24 | 32.1° | 25.9° |
| C21 | C20 | C23 | C25 | 150.0° | 89.5° |
| C20 | C21 | H211 | H212 | 125.1° | 121.0° |
| C21 | C20 | C23 | H231 | 84.8° | 141.8° |
| C23 | C20 | O19 | H201 | 130.0° | 122.4° |
| C23 | C20 | C21 | O22 | 39.3° | 3.1° |
| C20 | C23 | C24 | C25 | 119.5° | 112.7° |
| C20 | C23 | C24 | H231 | 118.3° | 123.2° |
| C20 | C23 | C24 | O22 | 9.6° | 33.9° |
| C20 | C23 | C24 | O27 | 112.3° | 147.6° |
| C20 | C23 | C25 | C26 | 97.2° | 127.1° |
| C20 | C23 | C25 | H231 | 125.1° | 128.2° |
| C23 | C20 | C21 | H211 | 78.9° | 116.4° |
| C23 | C20 | C21 | H212 | 157.5° | 122.6° |
| C20 | C23 | C24 | H241 | 128.5° | 88.9° |
| C20 | C23 | C25 | H251 | 143.5° | 114.1° |
| C20 | C23 | C25 | H252 | 22.2° | 8.4° |
| O19 | C20 | C21 | O22 | 79.4° | 115.7° |
| O19 | C20 | C23 | C24 | 78.5° | 137.2° |
| O19 | C20 | C23 | C25 | 40.8° | 29.3° |
| O19 | C20 | C21 | H211 | 162.4° | 124.8° |
| O19 | C20 | C21 | H212 | 38.8° | 3.8° |
| O19 | C20 | C23 | H231 | 166.0° | 99.3° |
| C21 | O22 | C24 | C23 | 15.7° | 37.6° |
| C21 | O22 | C24 | O27 | 132.0° | 147.7° |
| O22 | C21 | C20 | H201 | 162.9° | 121.9° |
| O22 | C21 | H211 | H212 | 125.1° | 121.1° |
| C21 | O22 | C24 | H241 | 100.7° | 85.3° |
| C23 | C24 | O22 | O27 | 116.3° | 110.0° |
| C23 | C24 | O22 | H241 | 116.5° | 123.0° |
| C23 | C24 | O27 | H241 | 115.8° | 123.2° |
| C24 | C23 | C25 | C26 | 18.0° | 19.1° |
| C23 | C24 | O27 | C26 | 7.2° | 38.4° |
| C24 | C23 | C25 | H231 | 119.8° | 123.8° |
| C24 | C23 | C20 | H201 | 152.2° | 100.5° |
| C24 | C23 | C25 | H251 | 101.3° | 137.9° |
| C24 | C23 | C25 | H252 | 137.3° | 99.6° |
| O22 | C24 | O27 | H241 | 126.6° | 126.7° |
| O22 | C24 | O27 | C26 | 110.4° | 71.8° |
| O22 | C24 | C23 | C25 | 129.1° | 78.8° |
| C24 | O22 | C21 | H211 | 86.1° | 93.6° |
| C24 | O22 | C21 | H212 | 150.2° | 145.3° |
| O22 | C24 | C23 | H231 | 108.6° | 157.1° |
| C24 | O27 | C26 | C25 | 17.7° | 26.2° |
| O27 | C24 | C23 | C25 | 7.1° | 34.9° |
| C24 | O27 | C26 | H261 | 101.4° | 93.3° |
| C24 | O27 | C26 | H262 | 136.9° | 145.6° |
| O27 | C24 | C23 | H231 | 129.4° | 89.2° |
| C25 | C26 | O27 | H261 | 119.1° | 119.5° |
| C25 | C26 | O27 | H262 | 119.2° | 119.5° |
| C26 | C25 | C23 | H251 | 119.3° | 118.8° |
| C26 | C25 | C23 | H252 | 119.4° | 118.7° |
| C25 | C26 | H261 | H262 | 122.5° | 121.1° |
| C26 | C25 | C23 | H231 | 137.7° | 104.7° |
| C26 | C25 | H251 | H252 | 122.0° | 122.4° |
| O27 | C26 | C25 | C23 | 21.2° | 2.8° |
| C26 | O27 | C24 | H241 | 122.9° | 161.6° |
| O27 | C26 | H261 | H262 | 122.5° | 120.9° |
| O27 | C26 | C25 | H251 | 98.1° | 116.0° |
| O27 | C26 | C25 | H252 | 140.6° | 121.5° |
| C28 | C29 | C30 | C34 | 179.9° | 179.7° |
| C28 | C29 | C30 | C31 | 179.1° | 180.0° |
| C28 | C29 | C34 | C33 | 178.8° | 179.7° |
| C29 | C28 | C15 | H151 | 63.5° | 55.0° |
| C29 | C28 | H281 | H282 | 120.5° | 120.0° |
| C28 | C29 | C30 | H301 | 0.9° | 0.0° |
| C28 | C29 | C34 | H341 | 1.2° | 0.0° |
| C02 | C01 | C06 | C39 | 176.4° | 179.7° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C02 | C01 | C06 | C05 | 1.8° | 0.0° |
| C02 | C01 | C39 | C41 | 32.0° | 95.0° |
| C02 | C01 | C39 | O48 | 88.6° | 144.9° |
| C01 | C02 | C03 | H031 | 179.1° | 180.0° |
| C02 | C01 | C06 | H061 | 178.2° | 179.9° |
| C02 | C01 | C39 | H391 | 153.2° | 25.0° |
| C06 | C01 | C02 | C03 | 2.2° | 0.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C39 | C41 | 151.5° | 84.7° |
| C06 | C01 | C39 | O48 | 87.9° | 35.4° |
| C06 | C01 | C02 | H021 | 177.8° | 180.0° |
| C01 | C06 | C05 | H051 | 179.8° | 180.0° |
| C06 | C01 | C39 | H391 | 30.3° | 155.3° |
| C39 | C01 | C02 | C03 | 178.7° | 179.7° |
| C39 | C01 | C06 | C05 | 178.2° | 179.7° |
| C01 | C39 | C41 | O48 | 111.9° | 120.0° |
| C01 | C39 | C41 | H391 | 120.7° | 120.0° |
| C01 | C39 | O48 | H391 | 116.1° | 120.0° |
| C39 | C01 | C02 | H021 | 1.3° | 0.3° |
| C39 | C01 | C06 | H061 | 1.8° | 0.3° |
| C01 | C39 | C41 | H412 | 180.0° | 60.0° |
| C01 | C39 | C41 | H411 | 60.0° | 180.0° |
| C01 | C39 | C41 | H413 | 60.0° | 60.0° |
| C01 | C39 | O48 | H481 | 180.0° | 60.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.8° | 0.0° |
| C02 | C03 | C04 | S07 | 179.6° | 179.9° |
| C03 | C04 | C05 | S07 | 178.8° | 180.0° |
| C03 | C04 | C05 | C06 | 1.2° | 0.0° |
| C03 | C04 | S07 | N10 | 102.0° | 90.0° |
| C03 | C04 | S07 | O08 | 13.1° | 156.5° |
| C03 | C04 | S07 | O09 | 140.0° | 23.5° |
| C04 | C03 | C02 | H021 | 179.1° | 180.0° |
| C03 | C04 | C05 | H051 | 178.9° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C04 | S07 | N10 | 76.9° | 90.0° |
| C05 | C04 | S07 | O08 | 168.0° | 23.5° |
| C05 | C04 | S07 | O09 | 41.1° | 156.5° |
| C05 | C04 | C03 | H031 | 179.2° | 180.0° |
| C04 | C05 | C06 | H061 | 179.8° | 179.9° |
| S07 | C04 | C05 | C06 | 180.0° | 180.0° |
| C04 | S07 | N10 | C11 | 56.0° | 90.0° |
| C04 | S07 | N10 | C12 | 88.8° | 90.0° |
| C04 | S07 | N10 | O08 | 114.7° | 113.6° |
| C04 | S07 | N10 | O09 | 117.3° | 113.6° |
| C04 | S07 | O08 | O09 | 122.7° | 123.0° |
| S07 | C04 | C03 | H031 | 0.4° | 0.0° |
| S07 | C04 | C05 | H051 | 0.0° | 0.1° |
| C36 | C11 | N10 | H111 | 120.0° | 120.0° |
| C36 | C11 | N10 | H112 | 120.0° | 120.1° |
| C36 | C11 | N10 | C12 | 85.5° | 86.8° |
| C11 | C36 | C37 | C38 | 121.0° | 120.1° |
| C11 | C36 | C37 | H361 | 120.4° | 120.0° |
| C11 | C36 | C38 | H361 | 116.8° | 120.0° |
| C36 | C11 | N10 | S07 | 132.9° | 93.2° |
| C36 | C11 | H111 | H112 | 120.1° | 120.0° |
| C11 | C36 | C37 | H371 | 180.0° | 60.0° |
| C11 | C36 | C37 | H373 | 60.0° | 180.0° |
| C11 | C36 | C37 | H372 | 60.0° | 60.0° |
| C11 | C36 | C38 | H381 | 180.0° | 67.5° |
| C11 | C36 | C38 | H383 | 60.0° | 172.4° |
| C11 | C36 | C38 | H382 | 60.0° | 52.5° |
| C11 | N10 | C12 | S07 | 142.0° | 180.0° |
| N10 | C11 | C36 | C37 | 63.6° | 173.9° |
| N10 | C11 | C36 | C38 | 174.0° | 66.0° |
| C11 | N10 | S07 | O08 | 58.7° | 23.6° |
| C11 | N10 | S07 | O09 | 173.3° | 156.5° |
| N10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | N10 | C12 | H122 | 135.7° | 36.1° |
| C11 | N10 | C12 | H121 | 14.9° | 156.1° |
| N10 | C11 | C36 | H361 | 57.2° | 54.0° |
| C12 | N10 | S07 | O08 | 156.5° | 156.4° |
| C12 | N10 | S07 | O09 | 28.5° | 23.6° |
| N10 | C12 | C13 | H131 | 43.4° | 55.0° |
| C12 | N10 | C11 | H111 | 34.5° | 33.2° |
| C12 | N10 | C11 | H112 | 154.6° | 153.1° |
| N10 | C12 | H122 | H121 | 121.2° | 120.0° |
| C25 | C23 | C20 | H201 | 88.6° | 151.6° |
| C25 | C23 | C24 | H241 | 112.0° | 158.3° |
| C23 | C25 | C26 | H261 | 97.9° | 116.7° |
| C23 | C25 | C26 | H262 | 140.4° | 122.2° |
| C23 | C25 | H251 | H252 | 121.9° | 122.5° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.0° |
| C30 | C29 | C34 | C33 | 1.1° | 0.6° |
| C30 | C29 | C28 | H281 | 7.4° | 30.0° |
| C30 | C29 | C28 | H282 | 127.7° | 150.0° |
| C29 | C30 | C31 | H311 | 179.9° | 179.9° |
| C30 | C29 | C34 | H341 | 178.9° | 179.8° |
| C34 | C29 | C30 | C31 | 0.7° | 0.2° |
| C29 | C34 | C33 | C32 | 0.6° | 0.6° |
| C29 | C34 | C33 | H341 | 180.0° | 179.7° |
| C34 | C29 | C28 | H281 | 172.8° | 149.7° |
| C34 | C29 | C28 | H282 | 52.4° | 29.7° |
| C34 | C29 | C30 | H301 | 179.3° | 179.8° |
| C29 | C34 | C33 | H331 | 179.4° | 179.8° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.6° | 0.0° |
| C30 | C31 | C32 | O35 | 178.6° | 179.9° |
| C31 | C32 | C33 | O35 | 178.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.2° | 0.3° |
| C31 | C32 | O35 | C40 | 92.1° | 180.0° |
| C32 | C31 | C30 | H301 | 179.9° | 179.9° |
| C31 | C32 | C33 | H331 | 179.8° | 179.9° |
| C32 | C33 | C34 | H331 | 180.0° | 179.7° |
| C33 | C32 | O35 | C40 | 89.9° | 0.1° |
| C33 | C32 | C31 | H311 | 179.4° | 179.9° |
| C32 | C33 | C34 | H341 | 179.4° | 179.7° |
| O35 | C32 | C33 | C34 | 178.3° | 179.8° |
| C32 | O35 | C40 | C42 | 176.7° | 180.0° |
| O35 | C32 | C31 | H311 | 1.4° | 0.1° |
| O35 | C32 | C33 | H331 | 1.7° | 0.1° |
| C32 | O35 | C40 | H401 | 64.3° | 60.0° |
| C32 | O35 | C40 | H402 | 57.6° | 60.0° |
| C37 | C36 | C38 | H361 | 119.1° | 119.9° |
| C37 | C36 | C11 | H111 | 176.4° | 66.1° |
| C37 | C36 | C11 | H112 | 56.3° | 53.9° |
| C36 | C37 | H371 | H373 | 120.0° | 120.1° |
| C36 | C37 | H371 | H372 | 120.0° | 120.0° |
| C36 | C37 | H373 | H372 | 120.0° | 120.0° |
| C37 | C36 | C38 | H381 | 55.9° | 172.4° |
| C37 | C36 | C38 | H383 | 64.1° | 52.4° |
| C37 | C36 | C38 | H382 | 175.9° | 67.5° |
| C38 | C36 | C11 | H111 | 54.0° | 54.0° |
| C38 | C36 | C11 | H112 | 66.0° | 174.0° |
| C38 | C36 | C37 | H371 | 59.0° | 60.1° |
| C38 | C36 | C37 | H373 | 179.0° | 60.0° |
| C38 | C36 | C37 | H372 | 61.0° | 179.9° |
| C36 | C38 | H381 | H383 | 120.0° | 120.0° |
| C36 | C38 | H381 | H382 | 120.0° | 120.0° |
| C36 | C38 | H383 | H382 | 120.0° | 119.9° |
| C41 | C39 | O48 | H391 | 126.3° | 120.0° |
| C39 | C41 | H412 | H411 | 120.0° | 120.0° |
| C39 | C41 | H412 | H413 | 120.0° | 120.0° |
| C39 | C41 | H411 | H413 | 120.0° | 120.0° |
| C41 | C39 | O48 | H481 | 62.4° | 60.0° |
| O48 | C39 | C41 | H412 | 68.1° | 180.0° |
| O48 | C39 | C41 | H411 | 52.0° | 60.0° |
| O48 | C39 | C41 | H413 | 171.9° | 60.0° |
| C42 | C40 | O35 | H401 | 119.0° | 120.0° |
| C42 | C40 | O35 | H402 | 119.0° | 120.0° |
| C40 | C42 | C43 | N46 | 178.2° | 179.7° |
| C40 | C42 | C43 | S44 | 179.0° | 180.0° |
| C40 | C42 | N46 | C45 | 179.1° | 180.0° |
| C42 | C40 | H401 | H402 | 122.9° | 119.9° |
| C40 | C42 | C43 | H431 | 1.0° | 0.1° |
| O35 | C40 | C42 | C43 | 114.2° | 0.0° |
| O35 | C40 | C42 | N46 | 63.7° | 179.7° |
| O35 | C40 | H401 | H402 | 122.9° | 120.1° |
| C42 | C43 | S44 | H431 | 180.0° | 180.0° |
| C43 | C42 | N46 | C45 | 0.9° | 0.3° |
| C42 | C43 | S44 | C45 | 0.5° | 0.2° |
| C43 | C42 | C40 | H401 | 126.8° | 120.1° |
| C43 | C42 | C40 | H402 | 4.8° | 120.0° |
| N46 | C42 | C43 | S44 | 0.8° | 0.3° |
| C42 | N46 | C45 | C47 | 179.4° | 180.0° |
| C42 | N46 | C45 | S44 | 0.6° | 0.2° |
| N46 | C42 | C40 | H401 | 55.3° | 60.3° |
| N46 | C42 | C40 | H402 | 177.3° | 59.7° |
| N46 | C42 | C43 | H431 | 179.2° | 179.7° |
| C43 | S44 | C45 | C47 | 179.9° | 179.8° |
| C43 | S44 | C45 | N46 | 0.1° | 0.0° |
| C47 | C45 | N46 | S44 | 180.0° | 179.9° |
| C45 | C47 | H472 | H471 | 120.0° | 120.0° |
| C45 | C47 | H472 | H473 | 120.0° | 120.0° |
| C45 | C47 | H471 | H473 | 119.9° | 120.0° |
| N46 | C45 | C47 | H472 | 0.0° | 90.0° |
| N46 | C45 | C47 | H471 | 120.0° | 150.0° |
| N46 | C45 | C47 | H473 | 120.0° | 30.0° |
| C45 | S44 | C43 | H431 | 179.6° | 179.8° |
| S44 | C45 | C47 | H472 | 179.9° | 90.1° |
| S44 | C45 | C47 | H471 | 60.0° | 29.8° |
| S44 | C45 | C47 | H473 | 59.9° | 149.9° |
| N10 | S07 | O08 | O09 | 124.6° | 122.9° |
| S07 | N10 | C11 | H111 | 107.1° | 146.8° |
| S07 | N10 | C11 | H112 | 12.9° | 26.9° |
| S07 | N10 | C12 | H122 | 6.3° | 143.9° |
| S07 | N10 | C12 | H121 | 127.1° | 23.9° |
| H131 | C13 | C15 | H151 | 64.4° | 180.0° |
| H131 | C13 | C12 | H122 | 163.0° | 65.0° |
| H131 | C13 | C12 | H121 | 76.1° | 175.0° |
| H131 | C13 | O14 | H141 | 62.0° | 180.0° |
| H151 | C15 | C28 | H281 | 176.7° | 175.0° |
| H151 | C15 | C28 | H282 | 56.3° | 65.0° |
| H151 | C15 | N16 | H161 | 173.3° | 0.0° |
| H201 | C20 | C21 | H211 | 44.7° | 2.5° |
| H201 | C20 | C21 | H212 | 78.9° | 118.6° |
| H201 | C20 | C23 | H231 | 36.7° | 23.0° |
| H241 | C24 | C23 | H231 | 10.3° | 34.3° |
| H261 | C26 | C25 | H251 | 142.7° | 124.5° |
| H261 | C26 | C25 | H252 | 21.4° | 2.1° |
| H262 | C26 | C25 | H251 | 21.1° | 3.4° |
| H262 | C26 | C25 | H252 | 100.3° | 119.0° |
| H021 | C02 | C03 | H031 | 0.8° | 0.0° |
| H051 | C05 | C06 | H061 | 0.2° | 0.0° |
| H111 | C11 | C36 | H361 | 62.8° | 174.0° |
| H112 | C11 | C36 | H361 | 177.2° | 66.1° |
| H231 | C23 | C25 | H251 | 18.4° | 14.1° |
| H231 | C23 | C25 | H252 | 102.9° | 136.6° |
| H301 | C30 | C31 | H311 | 0.1° | 0.1° |
| H331 | C33 | C34 | H341 | 0.6° | 0.1° |
| H361 | C36 | C37 | H371 | 59.6° | 180.0° |
| H361 | C36 | C37 | H373 | 60.4° | 60.0° |
| H361 | C36 | C37 | H372 | 179.7° | 60.0° |
| H361 | C36 | C38 | H381 | 63.2° | 52.5° |
| H361 | C36 | C38 | H383 | 176.8° | 67.6° |
| H361 | C36 | C38 | H382 | 56.8° | 172.5° |
| H371 | C37 | H373 | H372 | 120.0° | 119.9° |
| H381 | C38 | H383 | H382 | 120.0° | 120.0° |
| H391 | C39 | C41 | H412 | 59.2° | 60.0° |
| H391 | C39 | C41 | H411 | 179.3° | 60.0° |
| H391 | C39 | C41 | H413 | 60.7° | 180.0° |
| H391 | C39 | O48 | H481 | 63.9° | 179.9° |
| H412 | C41 | H411 | H413 | 120.0° | 120.0° |
| H472 | C47 | H471 | H473 | 120.0° | 119.9° |
