YWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | C39 | sing | 1.43Å | 1.38Å | |
| C39 | C49 | sing | 1.53Å | 1.49Å | |
| C39 | C01 | sing | 1.51Å | 1.57Å | |
| C37 | C36 | sing | 1.53Å | 1.55Å | |
| C01 | C02 | doub | 1.38Å | 1.52Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.51Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.53Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.54Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.37Å | |
| C36 | C11 | sing | 1.53Å | 1.58Å | |
| C36 | C38 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C03 | C04 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | N10 | sing | 1.46Å | 1.48Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C05 | C04 | sing | 1.38Å | 1.50Å | Aromatic |
| N10 | S07 | sing | 1.66Å | 1.73Å | |
| C04 | S07 | sing | 1.76Å | 1.82Å | |
| S07 | O09 | doub | 1.42Å | 1.46Å | |
| S07 | O08 | doub | 1.42Å | 1.46Å | |
| C15 | C28 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.47Å | 1.46Å | |
| C28 | C29 | sing | 1.51Å | 1.54Å | |
| N16 | C17 | sing | 1.35Å | 1.46Å | |
| C17 | O19 | sing | 1.35Å | 1.42Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C29 | C34 | doub | 1.38Å | 1.51Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.52Å | Aromatic |
| O19 | C20 | sing | 1.45Å | 1.51Å | |
| C34 | C33 | sing | 1.38Å | 1.52Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.51Å | Aromatic |
| O22 | C21 | sing | 1.44Å | 1.63Å | |
| O22 | C24 | sing | 1.44Å | 1.31Å | |
| C21 | C20 | sing | 1.55Å | 1.30Å | |
| C20 | C23 | sing | 1.54Å | 1.54Å | |
| C26 | O27 | sing | 1.44Å | 1.34Å | |
| C26 | C25 | sing | 1.55Å | 1.62Å | |
| O27 | C24 | sing | 1.43Å | 1.56Å | |
| C33 | C32 | doub | 1.39Å | 1.51Å | Aromatic |
| C24 | C23 | sing | 1.55Å | 1.55Å | |
| C31 | C32 | sing | 1.39Å | 1.53Å | Aromatic |
| C25 | C23 | sing | 1.55Å | 1.35Å | |
| C32 | O35 | sing | 1.36Å | 1.42Å | |
| O35 | C40 | sing | 1.43Å | 1.39Å | |
| C40 | P41 | sing | 1.82Å | 1.85Å | |
| O48 | P41 | doub | 1.48Å | 1.45Å | |
| P41 | O42 | sing | 1.61Å | 1.65Å | |
| P41 | O43 | sing | 1.61Å | 1.67Å | |
| C44 | O42 | sing | 1.43Å | 1.39Å | |
| C44 | C46 | sing | 1.53Å | 1.55Å | |
| C45 | O43 | sing | 1.43Å | 1.40Å | |
| C45 | C47 | sing | 1.53Å | 1.56Å | |
| 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 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | 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 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | 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 | |
| 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 | H373 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | 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 | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C47 | H473 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O50 | H501 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | C39 | C49 | 111.8° | 109.5° |
| O50 | C39 | C01 | 103.2° | 109.5° |
| O50 | C39 | H391 | 112.0° | 109.5° |
| C39 | O50 | H501 | 109.5° | 114.0° |
| C49 | C39 | C01 | 110.1° | 109.5° |
| C49 | C39 | H391 | 110.3° | 109.4° |
| C39 | C49 | H493 | 109.5° | 109.5° |
| C39 | C49 | H491 | 109.5° | 109.5° |
| C39 | C49 | H492 | 109.4° | 109.4° |
| C39 | C01 | C02 | 119.8° | 120.0° |
| C39 | C01 | C06 | 118.7° | 120.0° |
| C01 | C39 | H391 | 109.2° | 109.5° |
| C37 | C36 | C11 | 107.8° | 109.5° |
| C37 | C36 | C38 | 112.0° | 109.4° |
| C37 | C36 | H361 | 109.7° | 109.4° |
| C36 | C37 | H373 | 109.5° | 109.5° |
| C36 | C37 | H371 | 109.5° | 109.5° |
| C36 | C37 | H372 | 109.4° | 109.5° |
| C02 | C01 | C06 | 121.5° | 120.0° |
| C01 | C02 | C03 | 119.0° | 120.0° |
| C01 | C02 | H021 | 120.5° | 120.0° |
| C01 | C06 | C05 | 120.1° | 120.0° |
| C01 | C06 | H061 | 119.9° | 120.0° |
| C02 | C03 | C04 | 118.5° | 120.0° |
| C03 | C02 | H021 | 120.5° | 120.0° |
| C02 | C03 | H031 | 120.8° | 120.0° |
| C06 | C05 | C04 | 117.6° | 120.0° |
| C06 | C05 | H051 | 121.2° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| O14 | C13 | C12 | 111.3° | 109.5° |
| O14 | C13 | C15 | 110.2° | 109.5° |
| O14 | C13 | H131 | 110.3° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C11 | C36 | C38 | 108.2° | 109.5° |
| C36 | C11 | N10 | 110.8° | 109.5° |
| C36 | C11 | H111 | 109.2° | 109.5° |
| C36 | C11 | H112 | 109.2° | 109.5° |
| C11 | C36 | H361 | 109.3° | 109.5° |
| C38 | C36 | H361 | 109.9° | 109.5° |
| C36 | C38 | H382 | 109.5° | 109.5° |
| C36 | C38 | H381 | 109.5° | 109.4° |
| C36 | C38 | H383 | 109.5° | 109.5° |
| C11 | N10 | C12 | 118.8° | 120.0° |
| C11 | N10 | S07 | 114.3° | 120.0° |
| N10 | C11 | H111 | 109.1° | 109.5° |
| N10 | C11 | H112 | 109.1° | 109.5° |
| C03 | C04 | C05 | 123.3° | 120.0° |
| C03 | C04 | S07 | 118.2° | 120.0° |
| C04 | C03 | H031 | 120.7° | 120.0° |
| C13 | C12 | N10 | 110.2° | 109.5° |
| C12 | C13 | C15 | 108.9° | 109.5° |
| C12 | C13 | H131 | 107.8° | 109.4° |
| C13 | C12 | H122 | 109.3° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.4° |
| C12 | N10 | S07 | 115.0° | 120.0° |
| N10 | C12 | H122 | 109.3° | 109.5° |
| N10 | C12 | H121 | 109.3° | 109.5° |
| C13 | C15 | C28 | 110.4° | 109.5° |
| C13 | C15 | N16 | 108.7° | 109.5° |
| C15 | C13 | H131 | 108.2° | 109.4° |
| C13 | C15 | H151 | 110.3° | 109.4° |
| C05 | C04 | S07 | 118.5° | 120.0° |
| C04 | C05 | H051 | 121.2° | 120.0° |
| N10 | S07 | C04 | 105.5° | 107.2° |
| N10 | S07 | O09 | 110.8° | 106.4° |
| N10 | S07 | O08 | 111.6° | 106.4° |
| C04 | S07 | O09 | 109.5° | 106.4° |
| C04 | S07 | O08 | 110.9° | 106.4° |
| O09 | S07 | O08 | 108.6° | 123.1° |
| C28 | C15 | N16 | 106.3° | 109.5° |
| C15 | C28 | C29 | 107.7° | 109.5° |
| C28 | C15 | H151 | 110.0° | 109.4° |
| C15 | C28 | H282 | 109.9° | 109.4° |
| C15 | C28 | H281 | 109.9° | 109.4° |
| C15 | N16 | C17 | 123.4° | 120.0° |
| N16 | C15 | H151 | 111.1° | 109.5° |
| C15 | N16 | H161 | 118.3° | 120.0° |
| C28 | C29 | C34 | 119.6° | 119.9° |
| C28 | C29 | C30 | 119.7° | 119.9° |
| C29 | C28 | H282 | 109.9° | 109.5° |
| C29 | C28 | H281 | 109.9° | 109.5° |
| N16 | C17 | O19 | 115.0° | 120.0° |
| N16 | C17 | O18 | 123.3° | 120.0° |
| C17 | N16 | H161 | 118.3° | 120.0° |
| O19 | C17 | O18 | 121.7° | 120.0° |
| C17 | O19 | C20 | 117.7° | 117.0° |
| C34 | C29 | C30 | 120.6° | 120.1° |
| C29 | C34 | C33 | 119.2° | 120.1° |
| C29 | C34 | H341 | 120.4° | 120.0° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| C29 | C30 | H301 | 120.0° | 120.0° |
| O19 | C20 | C21 | 108.4° | 110.6° |
| O19 | C20 | C23 | 107.7° | 110.5° |
| O19 | C20 | H201 | 111.0° | 110.4° |
| C34 | C33 | C32 | 120.3° | 119.9° |
| C34 | C33 | H331 | 119.9° | 120.0° |
| C33 | C34 | H341 | 120.4° | 119.9° |
| C30 | C31 | C32 | 119.3° | 120.0° |
| C31 | C30 | H301 | 120.0° | 119.9° |
| C30 | C31 | H311 | 120.4° | 120.0° |
| C21 | O22 | C24 | 105.7° | 106.1° |
| O22 | C21 | C20 | 101.6° | 104.7° |
| O22 | C21 | H212 | 111.4° | 110.4° |
| O22 | C21 | H211 | 111.4° | 110.5° |
| O22 | C24 | O27 | 109.8° | 109.1° |
| O22 | C24 | C23 | 107.1° | 104.9° |
| O22 | C24 | H241 | 113.9° | 111.7° |
| C21 | C20 | C23 | 104.5° | 104.2° |
| C21 | C20 | H201 | 114.4° | 110.4° |
| C20 | C21 | H212 | 111.4° | 110.3° |
| C20 | C21 | H211 | 111.4° | 110.4° |
| C20 | C23 | C24 | 102.0° | 104.4° |
| C20 | C23 | C25 | 113.1° | 109.0° |
| C23 | C20 | H201 | 110.5° | 110.5° |
| C20 | C23 | H231 | 110.8° | 113.0° |
| O27 | C26 | C25 | 105.7° | 105.5° |
| C26 | O27 | C24 | 107.0° | 110.2° |
| O27 | C26 | H262 | 110.4° | 110.3° |
| O27 | C26 | H261 | 110.4° | 110.3° |
| C26 | C25 | C23 | 107.2° | 100.9° |
| C25 | C26 | H262 | 110.4° | 111.3° |
| C25 | C26 | H261 | 110.4° | 108.9° |
| C26 | C25 | H252 | 110.0° | 111.1° |
| C26 | C25 | H251 | 110.0° | 111.1° |
| O27 | C24 | C23 | 105.8° | 107.1° |
| O27 | C24 | H241 | 109.9° | 111.8° |
| C33 | C32 | C31 | 120.6° | 119.9° |
| C33 | C32 | O35 | 119.9° | 120.1° |
| C32 | C33 | H331 | 119.9° | 120.1° |
| C24 | C23 | C25 | 105.8° | 102.3° |
| C23 | C24 | H241 | 109.9° | 111.8° |
| C24 | C23 | H231 | 110.6° | 113.4° |
| C31 | C32 | O35 | 119.5° | 120.1° |
| C32 | C31 | H311 | 120.3° | 120.0° |
| C25 | C23 | H231 | 113.8° | 113.8° |
| C23 | C25 | H252 | 110.0° | 111.2° |
| C23 | C25 | H251 | 110.0° | 111.2° |
| C32 | O35 | C40 | 114.7° | 117.0° |
| O35 | C40 | P41 | 107.2° | 109.4° |
| O35 | C40 | H401 | 110.0° | 109.5° |
| O35 | C40 | H402 | 110.0° | 109.5° |
| C40 | P41 | O48 | 109.9° | 109.5° |
| C40 | P41 | O42 | 108.6° | 109.5° |
| C40 | P41 | O43 | 108.5° | 109.5° |
| P41 | C40 | H401 | 110.0° | 109.4° |
| P41 | C40 | H402 | 110.0° | 109.4° |
| O48 | P41 | O42 | 109.5° | 109.4° |
| O48 | P41 | O43 | 109.9° | 109.5° |
| O42 | P41 | O43 | 110.4° | 109.5° |
| P41 | O42 | C44 | 120.2° | 123.0° |
| P41 | O43 | C45 | 117.5° | 123.0° |
| O42 | C44 | C46 | 108.7° | 109.5° |
| O42 | C44 | H442 | 109.7° | 109.4° |
| O42 | C44 | H441 | 109.7° | 109.4° |
| C46 | C44 | H442 | 109.7° | 109.5° |
| C46 | C44 | H441 | 109.7° | 109.5° |
| C44 | C46 | H463 | 109.5° | 109.5° |
| C44 | C46 | H462 | 109.5° | 109.5° |
| C44 | C46 | H461 | 109.5° | 109.5° |
| O43 | C45 | C47 | 109.7° | 109.5° |
| O43 | C45 | H451 | 109.4° | 109.4° |
| O43 | C45 | H452 | 109.4° | 109.5° |
| C47 | C45 | H451 | 109.4° | 109.5° |
| C47 | C45 | H452 | 109.4° | 109.5° |
| C45 | C47 | H473 | 109.5° | 109.4° |
| C45 | C47 | H471 | 109.5° | 109.5° |
| C45 | C47 | H472 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 110.4° |
| H262 | C26 | H261 | 109.5° | 110.3° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 111.0° |
| H373 | C37 | H371 | 109.5° | 109.4° |
| H373 | C37 | H372 | 109.5° | 109.4° |
| H371 | C37 | H372 | 109.5° | 109.4° |
| H382 | C38 | H381 | 109.5° | 109.4° |
| H382 | C38 | H383 | 109.5° | 109.5° |
| H381 | C38 | H383 | 109.4° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H442 | C44 | H441 | 109.5° | 109.4° |
| H451 | C45 | H452 | 109.5° | 109.4° |
| H463 | C46 | H462 | 109.4° | 109.5° |
| H463 | C46 | H461 | 109.5° | 109.4° |
| H462 | C46 | H461 | 109.5° | 109.5° |
| H473 | C47 | H471 | 109.5° | 109.5° |
| H473 | C47 | H472 | 109.5° | 109.4° |
| H471 | C47 | H472 | 109.5° | 109.5° |
| H493 | C49 | H491 | 109.5° | 109.4° |
| H493 | C49 | H492 | 109.5° | 109.4° |
| H491 | C49 | H492 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | C39 | C49 | C01 | 114.1° | 120.0° |
| O50 | C39 | C49 | H391 | 125.3° | 120.0° |
| O50 | C39 | C01 | H391 | 119.2° | 120.0° |
| O50 | C39 | C01 | C02 | 94.0° | 145.0° |
| O50 | C39 | C01 | C06 | 84.4° | 35.3° |
| O50 | C39 | C49 | H493 | 180.0° | 180.0° |
| O50 | C39 | C49 | H491 | 60.0° | 60.0° |
| O50 | C39 | C49 | H492 | 60.0° | 60.0° |
| C49 | C39 | C01 | H391 | 121.3° | 120.0° |
| C49 | C39 | C01 | C02 | 146.5° | 95.0° |
| C49 | C39 | C01 | C06 | 35.1° | 84.7° |
| C39 | C49 | H493 | H491 | 120.0° | 120.1° |
| C39 | C49 | H493 | H492 | 120.0° | 120.0° |
| C39 | C49 | H491 | H492 | 120.0° | 120.0° |
| C49 | C39 | O50 | H501 | 180.0° | 60.1° |
| C39 | C01 | C02 | C06 | 178.4° | 179.7° |
| C39 | C01 | C02 | C03 | 179.2° | 179.7° |
| C39 | C01 | C06 | C05 | 179.9° | 179.8° |
| C39 | C01 | C02 | H021 | 0.9° | 0.3° |
| C39 | C01 | C06 | H061 | 0.0° | 0.3° |
| C01 | C39 | C49 | H493 | 65.9° | 60.0° |
| C01 | C39 | C49 | H491 | 174.1° | 180.0° |
| C01 | C39 | C49 | H492 | 54.1° | 60.0° |
| C01 | C39 | O50 | H501 | 61.7° | 60.0° |
| C37 | C36 | C11 | C38 | 121.3° | 120.0° |
| C37 | C36 | C11 | H361 | 119.1° | 120.0° |
| C37 | C36 | C38 | H361 | 122.1° | 119.9° |
| C37 | C36 | C11 | N10 | 176.5° | 176.4° |
| C37 | C36 | C11 | H111 | 56.3° | 63.6° |
| C37 | C36 | C11 | H112 | 63.3° | 56.3° |
| C36 | C37 | H373 | H371 | 120.0° | 120.1° |
| C36 | C37 | H373 | H372 | 120.0° | 120.0° |
| C36 | C37 | H371 | H372 | 120.0° | 120.0° |
| C37 | C36 | C38 | H382 | 180.0° | 60.1° |
| C37 | C36 | C38 | H381 | 60.0° | 180.0° |
| C37 | C36 | C38 | H383 | 60.0° | 60.0° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 1.7° | 0.1° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 178.3° | 180.0° |
| C02 | C01 | C39 | H391 | 25.3° | 25.0° |
| C06 | C01 | C02 | C03 | 0.8° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 1.6° | 0.1° |
| C06 | C01 | C02 | H021 | 179.2° | 180.0° |
| C01 | C06 | C05 | H051 | 178.4° | 180.0° |
| C06 | C01 | C39 | H391 | 156.3° | 155.3° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | S07 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | S07 | 178.6° | 179.9° |
| O14 | C13 | C12 | C15 | 121.7° | 120.1° |
| O14 | C13 | C12 | H131 | 121.1° | 120.0° |
| O14 | C13 | C12 | N10 | 168.0° | 58.8° |
| O14 | C13 | C15 | H131 | 120.6° | 120.0° |
| O14 | C13 | C15 | C28 | 49.4° | 59.9° |
| O14 | C13 | C15 | N16 | 66.8° | 180.0° |
| O14 | C13 | C15 | H151 | 171.2° | 60.0° |
| O14 | C13 | C12 | H122 | 71.9° | 178.8° |
| O14 | C13 | C12 | H121 | 47.9° | 61.2° |
| C11 | C36 | C38 | H361 | 119.2° | 120.1° |
| C36 | C11 | N10 | H111 | 120.2° | 120.0° |
| C36 | C11 | N10 | H112 | 120.2° | 120.0° |
| C36 | C11 | N10 | C12 | 83.0° | 70.4° |
| C36 | C11 | N10 | S07 | 136.0° | 109.6° |
| C36 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | C36 | C37 | H373 | 180.0° | 60.0° |
| C11 | C36 | C37 | H371 | 60.0° | 180.0° |
| C11 | C36 | C37 | H372 | 60.0° | 60.0° |
| C11 | C36 | C38 | H382 | 61.4° | 60.0° |
| C11 | C36 | C38 | H381 | 58.6° | 60.0° |
| C11 | C36 | C38 | H383 | 178.6° | 180.0° |
| C38 | C36 | C11 | N10 | 62.2° | 63.7° |
| C38 | C36 | C11 | H111 | 177.6° | 56.4° |
| C38 | C36 | C11 | H112 | 58.0° | 176.3° |
| C38 | C36 | C37 | H373 | 61.1° | 60.0° |
| C38 | C36 | C37 | H371 | 58.9° | 60.0° |
| C38 | C36 | C37 | H372 | 178.9° | 180.0° |
| C36 | C38 | H382 | H381 | 120.0° | 119.9° |
| C36 | C38 | H382 | H383 | 120.0° | 120.1° |
| C36 | C38 | H381 | H383 | 120.0° | 120.0° |
| C11 | N10 | C12 | C13 | 105.6° | 84.9° |
| C11 | N10 | C12 | S07 | 140.7° | 180.0° |
| C11 | N10 | S07 | C04 | 58.2° | 90.0° |
| C11 | N10 | S07 | O09 | 176.6° | 156.5° |
| C11 | N10 | S07 | O08 | 62.2° | 23.6° |
| N10 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | N10 | C12 | H122 | 134.2° | 155.1° |
| C11 | N10 | C12 | H121 | 14.5° | 35.0° |
| N10 | C11 | C36 | H361 | 57.5° | 56.4° |
| C03 | C04 | C05 | S07 | 179.3° | 180.0° |
| C03 | C04 | S07 | N10 | 78.7° | 90.0° |
| C03 | C04 | S07 | O09 | 40.6° | 23.6° |
| C03 | C04 | S07 | O08 | 160.4° | 156.5° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 179.3° | 180.0° |
| C13 | C12 | N10 | H122 | 120.1° | 120.0° |
| C13 | C12 | N10 | H121 | 120.1° | 119.9° |
| C12 | C13 | C15 | H131 | 117.0° | 120.0° |
| C13 | C12 | N10 | S07 | 113.7° | 95.1° |
| C12 | C13 | C15 | C28 | 73.0° | 180.0° |
| C12 | C13 | C15 | N16 | 170.8° | 60.0° |
| C12 | C13 | C15 | H151 | 48.8° | 60.0° |
| C13 | C12 | H122 | H121 | 119.7° | 119.9° |
| C12 | C13 | O14 | H141 | 180.0° | 60.0° |
| N10 | C12 | C13 | C15 | 70.3° | 178.9° |
| C12 | N10 | S07 | C04 | 84.3° | 90.0° |
| C12 | N10 | S07 | O09 | 34.2° | 23.5° |
| C12 | N10 | S07 | O08 | 155.3° | 156.4° |
| N10 | C12 | C13 | H131 | 46.9° | 61.2° |
| C12 | N10 | C11 | H111 | 37.2° | 169.6° |
| C12 | N10 | C11 | H112 | 156.8° | 49.6° |
| N10 | C12 | H122 | H121 | 119.6° | 120.0° |
| C13 | C15 | C28 | N16 | 117.7° | 120.1° |
| C13 | C15 | C28 | H151 | 121.9° | 120.0° |
| C13 | C15 | N16 | H151 | 121.5° | 120.0° |
| C13 | C15 | C28 | C29 | 173.2° | 175.0° |
| C13 | C15 | N16 | C17 | 113.1° | 60.0° |
| C13 | C15 | C28 | H282 | 53.5° | 65.0° |
| C13 | C15 | C28 | H281 | 67.1° | 55.0° |
| C15 | C13 | C12 | H122 | 49.8° | 61.1° |
| C15 | C13 | C12 | H121 | 169.6° | 58.9° |
| C13 | C15 | N16 | H161 | 66.8° | 119.9° |
| C15 | C13 | O14 | H141 | 59.1° | 60.1° |
| C05 | C04 | S07 | N10 | 100.6° | 90.0° |
| C05 | C04 | S07 | O09 | 140.1° | 156.4° |
| C05 | C04 | S07 | O08 | 20.2° | 23.5° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| C04 | C05 | C06 | H061 | 178.4° | 180.0° |
| N10 | S07 | C04 | O09 | 119.3° | 113.6° |
| N10 | S07 | C04 | O08 | 120.9° | 113.5° |
| N10 | S07 | O09 | O08 | 122.9° | 122.9° |
| S07 | N10 | C11 | H111 | 103.7° | 10.4° |
| S07 | N10 | C11 | H112 | 15.8° | 130.4° |
| S07 | N10 | C12 | H122 | 6.5° | 24.9° |
| S07 | N10 | C12 | H121 | 126.2° | 145.0° |
| C04 | S07 | O09 | O08 | 121.2° | 123.0° |
| S07 | C04 | C03 | H031 | 0.6° | 0.1° |
| S07 | C04 | C05 | H051 | 1.4° | 0.0° |
| C28 | C15 | N16 | H151 | 119.6° | 119.9° |
| C15 | C28 | C29 | H282 | 119.7° | 120.0° |
| C15 | C28 | C29 | H281 | 119.7° | 120.0° |
| C28 | C15 | N16 | C17 | 128.0° | 60.1° |
| C15 | C28 | C29 | C34 | 111.3° | 90.0° |
| C15 | C28 | C29 | C30 | 65.8° | 89.7° |
| C28 | C15 | C13 | H131 | 170.1° | 60.0° |
| C15 | C28 | H282 | H281 | 120.8° | 120.0° |
| C28 | C15 | N16 | H161 | 52.0° | 120.0° |
| N16 | C15 | C28 | C29 | 55.5° | 65.0° |
| C15 | N16 | C17 | H161 | 180.0° | 179.9° |
| C15 | N16 | C17 | O19 | 177.5° | 180.0° |
| C15 | N16 | C17 | O18 | 2.4° | 0.1° |
| N16 | C15 | C13 | H131 | 53.9° | 60.0° |
| N16 | C15 | C28 | H282 | 64.3° | 55.0° |
| N16 | C15 | C28 | H281 | 175.2° | 175.0° |
| C28 | C29 | C34 | C30 | 177.1° | 179.7° |
| C28 | C29 | C34 | C33 | 178.1° | 179.7° |
| C28 | C29 | C30 | C31 | 178.9° | 180.0° |
| C29 | C28 | C15 | H151 | 64.9° | 55.0° |
| C29 | C28 | H282 | H281 | 120.8° | 120.0° |
| C28 | C29 | C30 | H301 | 1.1° | 0.0° |
| C28 | C29 | C34 | H341 | 1.9° | 0.0° |
| N16 | C17 | O19 | O18 | 179.9° | 179.9° |
| N16 | C17 | O19 | C20 | 170.3° | 180.0° |
| C17 | N16 | C15 | H151 | 8.4° | 180.0° |
| C17 | O19 | C20 | C21 | 138.8° | 95.2° |
| C17 | O19 | C20 | C23 | 108.6° | 150.0° |
| C17 | O19 | C20 | H201 | 12.4° | 27.4° |
| O19 | C17 | N16 | H161 | 2.5° | 0.1° |
| O18 | C17 | O19 | C20 | 9.8° | 0.1° |
| O18 | C17 | N16 | H161 | 177.6° | 180.0° |
| C29 | C34 | C33 | H341 | 180.0° | 179.8° |
| C34 | C29 | C30 | C31 | 1.8° | 0.3° |
| C29 | C34 | C33 | C32 | 0.2° | 0.5° |
| C34 | C29 | C28 | H282 | 8.4° | 30.0° |
| C34 | C29 | C28 | H281 | 128.9° | 150.0° |
| C34 | C29 | C30 | H301 | 178.2° | 179.7° |
| C29 | C34 | C33 | H331 | 179.8° | 179.7° |
| C30 | C29 | C34 | C33 | 1.0° | 0.6° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 1.3° | 0.1° |
| C30 | C29 | C28 | H282 | 174.5° | 150.3° |
| C30 | C29 | C28 | H281 | 53.9° | 30.3° |
| C29 | C30 | C31 | H311 | 178.7° | 180.0° |
| C30 | C29 | C34 | H341 | 179.0° | 179.7° |
| O19 | C20 | C21 | O22 | 72.0° | 93.2° |
| O19 | C20 | C21 | C23 | 114.6° | 118.7° |
| O19 | C20 | C21 | H201 | 124.4° | 122.6° |
| O19 | C20 | C23 | H201 | 121.3° | 122.6° |
| O19 | C20 | C23 | C24 | 81.0° | 115.8° |
| O19 | C20 | C23 | C25 | 32.2° | 7.1° |
| O19 | C20 | C21 | H212 | 46.7° | 148.0° |
| O19 | C20 | C21 | H211 | 169.3° | 25.8° |
| O19 | C20 | C23 | H231 | 161.3° | 120.6° |
| C34 | C33 | C32 | H331 | 180.0° | 179.7° |
| C34 | C33 | C32 | C31 | 0.7° | 0.3° |
| C34 | C33 | C32 | O35 | 178.2° | 179.8° |
| C30 | C31 | C32 | C33 | 0.1° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | O35 | 179.0° | 180.0° |
| O22 | C21 | C20 | H212 | 118.7° | 118.8° |
| O22 | C21 | C20 | H211 | 118.7° | 118.9° |
| O22 | C21 | C20 | C23 | 42.6° | 25.6° |
| C21 | O22 | C24 | O27 | 130.9° | 152.4° |
| C21 | O22 | C24 | C23 | 16.5° | 37.9° |
| O22 | C21 | C20 | H201 | 163.6° | 144.3° |
| O22 | C21 | H212 | H211 | 123.7° | 122.4° |
| C21 | O22 | C24 | H241 | 105.3° | 83.4° |
| C24 | O22 | C21 | C20 | 39.8° | 40.0° |
| O22 | C24 | C23 | C20 | 7.2° | 20.4° |
| O22 | C24 | O27 | C26 | 103.6° | 113.0° |
| O22 | C24 | O27 | C23 | 115.2° | 113.1° |
| O22 | C24 | O27 | H241 | 126.1° | 124.1° |
| O22 | C24 | C23 | H241 | 124.2° | 121.3° |
| O22 | C24 | C23 | C25 | 125.7° | 93.2° |
| C24 | O22 | C21 | H212 | 158.5° | 78.7° |
| C24 | O22 | C21 | H211 | 79.0° | 158.9° |
| O22 | C24 | C23 | H231 | 110.6° | 143.8° |
| C21 | C20 | C23 | H201 | 123.5° | 118.6° |
| C21 | C20 | C23 | C24 | 34.2° | 3.0° |
| C21 | C20 | C23 | C25 | 147.4° | 111.7° |
| C20 | C21 | H212 | H211 | 123.6° | 122.3° |
| C21 | C20 | C23 | H231 | 83.5° | 120.6° |
| C20 | C23 | C25 | C26 | 88.5° | 144.6° |
| C20 | C23 | C24 | O27 | 109.9° | 136.3° |
| C20 | C23 | C24 | C25 | 118.5° | 113.6° |
| C20 | C23 | C24 | H231 | 117.8° | 123.4° |
| C20 | C23 | C25 | H231 | 127.5° | 127.2° |
| C23 | C20 | C21 | H212 | 161.4° | 93.2° |
| C23 | C20 | C21 | H211 | 76.1° | 144.5° |
| C20 | C23 | C24 | H241 | 131.5° | 100.9° |
| C20 | C23 | C25 | H252 | 151.9° | 97.5° |
| C20 | C23 | C25 | H251 | 31.1° | 26.8° |
| O27 | C26 | C25 | H262 | 119.4° | 119.7° |
| O27 | C26 | C25 | H261 | 119.4° | 118.4° |
| C26 | O27 | C24 | C23 | 11.7° | 0.1° |
| O27 | C26 | C25 | C23 | 31.2° | 35.9° |
| C26 | O27 | C24 | H241 | 130.3° | 123.0° |
| O27 | C26 | H262 | H261 | 121.7° | 122.1° |
| O27 | C26 | C25 | H252 | 88.4° | 153.8° |
| O27 | C26 | C25 | H251 | 150.9° | 82.1° |
| C25 | C26 | O27 | C24 | 24.1° | 22.9° |
| C26 | C25 | C23 | C24 | 22.3° | 34.5° |
| C26 | C25 | C23 | H252 | 119.6° | 117.9° |
| C26 | C25 | C23 | H251 | 119.6° | 117.9° |
| C25 | C26 | H262 | H261 | 121.7° | 121.1° |
| C26 | C25 | C23 | H231 | 144.0° | 88.2° |
| C26 | C25 | H252 | H251 | 121.1° | 124.1° |
| O27 | C24 | C23 | H241 | 118.7° | 122.8° |
| O27 | C24 | C23 | C25 | 8.6° | 22.7° |
| C24 | O27 | C26 | H262 | 143.5° | 143.2° |
| C24 | O27 | C26 | H261 | 95.3° | 94.7° |
| O27 | C24 | C23 | H231 | 132.3° | 100.3° |
| C33 | C32 | C31 | O35 | 178.9° | 180.0° |
| C33 | C32 | O35 | C40 | 150.5° | 0.1° |
| C33 | C32 | C31 | H311 | 179.9° | 180.0° |
| C32 | C33 | C34 | H341 | 179.8° | 179.7° |
| C24 | C23 | C25 | H231 | 121.7° | 122.7° |
| C24 | C23 | C20 | H201 | 157.7° | 121.7° |
| C24 | C23 | C25 | H252 | 97.3° | 152.4° |
| C24 | C23 | C25 | H251 | 142.0° | 83.4° |
| C31 | C32 | O35 | C40 | 30.6° | 180.0° |
| C32 | C31 | C30 | H301 | 178.7° | 180.0° |
| C31 | C32 | C33 | H331 | 179.3° | 180.0° |
| C25 | C23 | C20 | H201 | 89.1° | 129.7° |
| C25 | C23 | C24 | H241 | 110.1° | 145.5° |
| C23 | C25 | C26 | H262 | 150.7° | 155.5° |
| C23 | C25 | C26 | H261 | 88.1° | 82.6° |
| C23 | C25 | H252 | H251 | 121.1° | 124.3° |
| C32 | O35 | C40 | P41 | 168.9° | 75.0° |
| O35 | C32 | C31 | H311 | 1.0° | 0.0° |
| O35 | C32 | C33 | H331 | 1.8° | 0.1° |
| C32 | O35 | C40 | H401 | 71.4° | 165.0° |
| C32 | O35 | C40 | H402 | 49.3° | 44.9° |
| O35 | C40 | P41 | H401 | 119.6° | 120.0° |
| O35 | C40 | P41 | H402 | 119.7° | 120.0° |
| O35 | C40 | P41 | O48 | 62.0° | 60.0° |
| O35 | C40 | P41 | O42 | 57.7° | 180.0° |
| O35 | C40 | P41 | O43 | 177.7° | 60.0° |
| O35 | C40 | H401 | H402 | 121.0° | 120.1° |
| C40 | P41 | O48 | O42 | 119.1° | 120.0° |
| C40 | P41 | O48 | O43 | 119.4° | 120.0° |
| C40 | P41 | O42 | O43 | 118.8° | 120.0° |
| C40 | P41 | O42 | C44 | 100.1° | 175.0° |
| C40 | P41 | O43 | C45 | 46.2° | 175.0° |
| P41 | C40 | H401 | H402 | 121.0° | 120.0° |
| O48 | P41 | O42 | O43 | 121.2° | 120.0° |
| O48 | P41 | O42 | C44 | 19.9° | 55.0° |
| O48 | P41 | O43 | C45 | 166.5° | 55.0° |
| O48 | P41 | C40 | H401 | 178.3° | 60.0° |
| O48 | P41 | C40 | H402 | 57.6° | 180.0° |
| P41 | O42 | C44 | C46 | 165.8° | 180.0° |
| O42 | P41 | O43 | C45 | 72.7° | 65.0° |
| O42 | P41 | C40 | H401 | 62.0° | 60.0° |
| O42 | P41 | C40 | H402 | 177.3° | 60.0° |
| P41 | O42 | C44 | H442 | 45.9° | 60.0° |
| P41 | O42 | C44 | H441 | 74.3° | 59.9° |
| O43 | P41 | O42 | C44 | 141.1° | 65.0° |
| P41 | O43 | C45 | C47 | 175.2° | 180.0° |
| O43 | P41 | C40 | H401 | 58.1° | 180.0° |
| O43 | P41 | C40 | H402 | 62.6° | 60.0° |
| P41 | O43 | C45 | H451 | 64.7° | 60.0° |
| P41 | O43 | C45 | H452 | 55.2° | 60.0° |
| O42 | C44 | C46 | H442 | 119.9° | 120.0° |
| O42 | C44 | C46 | H441 | 119.9° | 120.0° |
| O42 | C44 | H442 | H441 | 120.4° | 119.9° |
| O42 | C44 | C46 | H463 | 180.0° | 180.0° |
| O42 | C44 | C46 | H462 | 60.0° | 60.0° |
| O42 | C44 | C46 | H461 | 60.0° | 60.0° |
| C46 | C44 | H442 | H441 | 120.4° | 120.0° |
| C44 | C46 | H463 | H462 | 120.0° | 120.1° |
| C44 | C46 | H463 | H461 | 120.0° | 120.0° |
| C44 | C46 | H462 | H461 | 120.0° | 120.0° |
| O43 | C45 | C47 | H451 | 120.0° | 120.0° |
| O43 | C45 | C47 | H452 | 120.0° | 120.0° |
| O43 | C45 | H451 | H452 | 119.9° | 120.0° |
| O43 | C45 | C47 | H473 | 180.0° | 60.0° |
| O43 | C45 | C47 | H471 | 60.0° | 60.0° |
| O43 | C45 | C47 | H472 | 60.0° | 180.0° |
| C47 | C45 | H451 | H452 | 119.9° | 120.0° |
| C45 | C47 | H473 | H471 | 120.0° | 120.0° |
| C45 | C47 | H473 | H472 | 120.0° | 120.0° |
| C45 | C47 | H471 | H472 | 120.0° | 120.1° |
| H131 | C13 | C15 | H151 | 68.2° | NaN° |
| H131 | C13 | C12 | H122 | 167.0° | 58.9° |
| H131 | C13 | C12 | H121 | 73.2° | 178.8° |
| H131 | C13 | O14 | H141 | 60.4° | 180.0° |
| H151 | C15 | C28 | H282 | 175.4° | 175.0° |
| H151 | C15 | C28 | H281 | 54.8° | 65.0° |
| H151 | C15 | N16 | H161 | 171.7° | 0.1° |
| H201 | C20 | C21 | H212 | 77.7° | 25.5° |
| H201 | C20 | C21 | H211 | 44.8° | 96.8° |
| H201 | C20 | C23 | H231 | 40.0° | 2.0° |
| H241 | C24 | C23 | H231 | 13.6° | 22.5° |
| H262 | C26 | C25 | H252 | 31.0° | 86.5° |
| H262 | C26 | C25 | H251 | 89.7° | 37.6° |
| H261 | C26 | C25 | H252 | 152.2° | 35.4° |
| H261 | C26 | C25 | H251 | 31.5° | 159.5° |
| H021 | C02 | C03 | H031 | 0.1° | 0.1° |
| H051 | C05 | C06 | H061 | 1.6° | 0.1° |
| H111 | C11 | C36 | H361 | 62.8° | 176.4° |
| H112 | C11 | C36 | H361 | 177.7° | 63.6° |
| H231 | C23 | C25 | H252 | 24.3° | 29.7° |
| H231 | C23 | C25 | H251 | 96.4° | 154.0° |
| H301 | C30 | C31 | H311 | 1.3° | 0.0° |
| H331 | C33 | C34 | H341 | 0.2° | 0.0° |
| H361 | C36 | C37 | H373 | 61.2° | 180.0° |
| H361 | C36 | C37 | H371 | 178.8° | 60.0° |
| H361 | C36 | C37 | H372 | 58.8° | 60.0° |
| H361 | C36 | C38 | H382 | 57.9° | 180.0° |
| H361 | C36 | C38 | H381 | 177.9° | 60.1° |
| H361 | C36 | C38 | H383 | 62.2° | 59.9° |
| H373 | C37 | H371 | H372 | 120.0° | 119.9° |
| H382 | C38 | H381 | H383 | 120.0° | 120.0° |
| H391 | C39 | C49 | H493 | 54.7° | 60.0° |
| H391 | C39 | C49 | H491 | 65.3° | 60.0° |
| H391 | C39 | C49 | H492 | 174.7° | NaN° |
| H391 | C39 | O50 | H501 | 55.6° | 180.0° |
| H442 | C44 | C46 | H463 | 60.1° | 60.0° |
| H442 | C44 | C46 | H462 | 179.9° | 60.0° |
| H442 | C44 | C46 | H461 | 59.9° | 180.0° |
| H441 | C44 | C46 | H463 | 60.1° | 60.0° |
| H441 | C44 | C46 | H462 | 59.9° | 180.0° |
| H441 | C44 | C46 | H461 | 179.9° | 60.0° |
| H451 | C45 | C47 | H473 | 60.0° | 60.0° |
| H451 | C45 | C47 | H471 | 180.0° | 180.0° |
| H451 | C45 | C47 | H472 | 60.0° | 60.0° |
| H452 | C45 | C47 | H473 | 60.0° | 179.9° |
| H452 | C45 | C47 | H471 | 60.0° | 60.1° |
| H452 | C45 | C47 | H472 | 180.0° | 60.0° |
| H463 | C46 | H462 | H461 | 120.0° | 119.9° |
| H473 | C47 | H471 | H472 | 120.0° | 120.0° |
| H493 | C49 | H491 | H492 | 120.0° | 119.9° |
