XW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.57Å | |
| C13 | O14 | sing | 1.43Å | 1.36Å | |
| C15 | C28 | sing | 1.53Å | 1.54Å | |
| C15 | N16 | sing | 1.46Å | 1.45Å | |
| C17 | N16 | sing | 1.35Å | 1.48Å | |
| C17 | O18 | doub | 1.22Å | 1.19Å | |
| C17 | O19 | sing | 1.35Å | 1.42Å | |
| C20 | C21 | sing | 1.54Å | 1.66Å | |
| C20 | C23 | sing | 1.54Å | 1.31Å | |
| C20 | O19 | sing | 1.45Å | 1.44Å | |
| C21 | O22 | sing | 1.44Å | 1.35Å | |
| C24 | C23 | sing | 1.56Å | 1.60Å | |
| C24 | O22 | sing | 1.44Å | 1.56Å | |
| C24 | O27 | sing | 1.44Å | 1.24Å | |
| C26 | C25 | sing | 1.54Å | 1.31Å | |
| C28 | C29 | sing | 1.51Å | 1.59Å | |
| C01 | C02 | doub | 1.39Å | 1.46Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.56Å | Aromatic |
| C01 | O42 | sing | 1.37Å | 1.30Å | |
| C02 | C03 | sing | 1.39Å | 1.55Å | Aromatic |
| C02 | O35 | sing | 1.36Å | 1.44Å | |
| C03 | C04 | doub | 1.38Å | 1.52Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
| C04 | S07 | sing | 1.76Å | 1.84Å | |
| C05 | C06 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C38 | sing | 1.53Å | 1.56Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C12 | N10 | sing | 1.47Å | 1.50Å | |
| C23 | C25 | sing | 1.54Å | 1.51Å | |
| C29 | C30 | doub | 1.38Å | 1.51Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.52Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.53Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.53Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.51Å | Aromatic |
| C32 | O36 | sing | 1.36Å | 1.42Å | |
| C33 | C34 | doub | 1.38Å | 1.54Å | Aromatic |
| C37 | C39 | sing | 1.53Å | 1.55Å | |
| C38 | C39 | sing | 1.53Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.56Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C43 | O36 | sing | 1.43Å | 1.42Å | |
| C43 | P44 | sing | 1.82Å | 1.85Å | |
| C47 | C49 | sing | 1.53Å | 1.56Å | |
| C47 | O45 | sing | 1.43Å | 1.39Å | |
| C48 | C50 | sing | 1.53Å | 1.53Å | |
| C48 | O46 | sing | 1.43Å | 1.42Å | |
| C52 | O35 | sing | 1.44Å | 1.35Å | |
| C52 | O42 | sing | 1.44Å | 1.53Å | |
| N10 | S07 | sing | 1.66Å | 1.73Å | |
| O08 | S07 | doub | 1.42Å | 1.47Å | |
| O09 | S07 | doub | 1.42Å | 1.47Å | |
| O45 | P44 | sing | 1.61Å | 1.67Å | |
| O46 | P44 | sing | 1.61Å | 1.67Å | |
| O51 | P44 | doub | 1.48Å | 1.48Å | |
| 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 | |
| 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 | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | 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 | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O27 | C26 | sing | 1.44Å | 1.66Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C12 | 110.0° | 109.5° |
| C15 | C13 | O14 | 110.1° | 109.5° |
| C13 | C15 | C28 | 113.0° | 109.5° |
| C13 | C15 | N16 | 107.8° | 109.5° |
| C15 | C13 | H131 | 109.2° | 109.5° |
| C13 | C15 | H151 | 109.6° | 109.4° |
| C12 | C13 | O14 | 107.0° | 109.5° |
| C13 | C12 | N10 | 111.1° | 109.5° |
| C12 | C13 | H131 | 108.7° | 109.4° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| O14 | C13 | H131 | 111.7° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.1° |
| C28 | C15 | N16 | 106.2° | 109.5° |
| C15 | C28 | C29 | 105.7° | 109.5° |
| C28 | C15 | H151 | 109.4° | 109.5° |
| C15 | C28 | H282 | 110.4° | 109.5° |
| C15 | C28 | H281 | 110.4° | 109.5° |
| C15 | N16 | C17 | 122.3° | 120.0° |
| N16 | C15 | H151 | 110.8° | 109.5° |
| C15 | N16 | H161 | 118.8° | 120.0° |
| N16 | C17 | O18 | 121.7° | 120.0° |
| N16 | C17 | O19 | 114.9° | 120.0° |
| C17 | N16 | H161 | 118.8° | 120.0° |
| O18 | C17 | O19 | 123.4° | 120.0° |
| C17 | O19 | C20 | 117.8° | 117.0° |
| C21 | C20 | C23 | 105.3° | 104.7° |
| C21 | C20 | O19 | 106.3° | 110.4° |
| C20 | C21 | O22 | 101.9° | 107.4° |
| C21 | C20 | H201 | 108.5° | 110.4° |
| C20 | C21 | H212 | 111.3° | 109.9° |
| C20 | C21 | H211 | 111.3° | 109.8° |
| C23 | C20 | O19 | 111.2° | 110.4° |
| C20 | C23 | C24 | 104.7° | 102.5° |
| C20 | C23 | C25 | 115.2° | 108.8° |
| C23 | C20 | H201 | 113.6° | 110.4° |
| C20 | C23 | H231 | 113.1° | 113.6° |
| O19 | C20 | H201 | 111.5° | 110.4° |
| C21 | O22 | C24 | 102.1° | 107.8° |
| O22 | C21 | H212 | 111.3° | 109.9° |
| O22 | C21 | H211 | 111.3° | 109.8° |
| C23 | C24 | O22 | 104.7° | 103.9° |
| C23 | C24 | O27 | 108.6° | 103.7° |
| C24 | C23 | C25 | 104.5° | 102.3° |
| C23 | C24 | H241 | 109.1° | 113.1° |
| C24 | C23 | H231 | 108.7° | 114.0° |
| O22 | C24 | O27 | 109.5° | 108.8° |
| O22 | C24 | H241 | 109.5° | 113.0° |
| O27 | C24 | H241 | 114.9° | 113.6° |
| C24 | O27 | C26 | 108.1° | 107.6° |
| C26 | C25 | C23 | 107.6° | 104.6° |
| C25 | C26 | H262 | 110.0° | 109.9° |
| C25 | C26 | H261 | 110.0° | 109.8° |
| C26 | C25 | H251 | 109.9° | 110.4° |
| C26 | C25 | H252 | 110.0° | 110.4° |
| C25 | C26 | O27 | 107.4° | 107.4° |
| C28 | C29 | C30 | 118.8° | 120.0° |
| C28 | C29 | C34 | 120.6° | 119.9° |
| C29 | C28 | H282 | 110.4° | 109.4° |
| C29 | C28 | H281 | 110.4° | 109.5° |
| C02 | C01 | C06 | 120.5° | 119.8° |
| C02 | C01 | O42 | 108.1° | 108.7° |
| C01 | C02 | C03 | 120.7° | 119.8° |
| C01 | C02 | O35 | 108.9° | 108.6° |
| C06 | C01 | O42 | 131.4° | 131.5° |
| C01 | C06 | C05 | 119.6° | 120.0° |
| C01 | C06 | H061 | 120.2° | 120.0° |
| C01 | O42 | C52 | 107.7° | 105.4° |
| C03 | C02 | O35 | 130.4° | 131.5° |
| C02 | C03 | C04 | 119.6° | 120.0° |
| C02 | C03 | H031 | 120.2° | 120.0° |
| C02 | O35 | C52 | 105.7° | 105.5° |
| C03 | C04 | C05 | 120.5° | 120.2° |
| C03 | C04 | S07 | 117.0° | 119.9° |
| C04 | C03 | H031 | 120.2° | 120.0° |
| C05 | C04 | S07 | 122.5° | 119.9° |
| C04 | C05 | C06 | 119.1° | 120.1° |
| C04 | C05 | H051 | 120.5° | 120.0° |
| C04 | S07 | N10 | 106.1° | 107.3° |
| C04 | S07 | O08 | 111.9° | 106.4° |
| C04 | S07 | O09 | 111.7° | 106.4° |
| C06 | C05 | H051 | 120.5° | 119.9° |
| C05 | C06 | H061 | 120.2° | 120.0° |
| C38 | C11 | N10 | 111.1° | 109.5° |
| C11 | C38 | C39 | 109.0° | 109.4° |
| C11 | C38 | C40 | 107.4° | 109.5° |
| C38 | C11 | H111 | 109.1° | 109.4° |
| C38 | C11 | H112 | 109.1° | 109.5° |
| C11 | C38 | H381 | 109.1° | 109.4° |
| C11 | N10 | C12 | 116.9° | 120.0° |
| C11 | N10 | S07 | 115.7° | 120.0° |
| N10 | C11 | H111 | 109.0° | 109.5° |
| N10 | C11 | H112 | 109.0° | 109.5° |
| C12 | N10 | S07 | 116.2° | 120.0° |
| N10 | C12 | H122 | 109.1° | 109.4° |
| N10 | C12 | H121 | 109.1° | 109.5° |
| C25 | C23 | H231 | 110.0° | 114.4° |
| C23 | C25 | H251 | 109.9° | 110.4° |
| C23 | C25 | H252 | 109.9° | 110.4° |
| C30 | C29 | C34 | 120.6° | 120.1° |
| C29 | C30 | C31 | 119.7° | 120.1° |
| C29 | C30 | H301 | 120.1° | 119.9° |
| C29 | C34 | C33 | 119.7° | 120.1° |
| C29 | C34 | H341 | 120.2° | 120.0° |
| C30 | C31 | C32 | 119.8° | 119.9° |
| C31 | C30 | H301 | 120.1° | 120.0° |
| C30 | C31 | H311 | 120.1° | 120.0° |
| C31 | C32 | C33 | 120.6° | 119.9° |
| C31 | C32 | O36 | 119.6° | 120.0° |
| C32 | C31 | H311 | 120.1° | 120.1° |
| C33 | C32 | O36 | 119.8° | 120.1° |
| C32 | C33 | C34 | 119.6° | 120.0° |
| C32 | C33 | H331 | 120.2° | 120.0° |
| C32 | O36 | C43 | 112.0° | 117.0° |
| C34 | C33 | H331 | 120.2° | 120.0° |
| C33 | C34 | H341 | 120.2° | 119.9° |
| C37 | C39 | C38 | 111.8° | 109.5° |
| C39 | C37 | H372 | 109.5° | 109.5° |
| C39 | C37 | H371 | 109.5° | 109.5° |
| C39 | C37 | H373 | 109.5° | 109.4° |
| C37 | C39 | H391 | 108.9° | 109.5° |
| C37 | C39 | H392 | 108.9° | 109.4° |
| C39 | C38 | C40 | 112.6° | 109.4° |
| C39 | C38 | H381 | 109.5° | 109.5° |
| C38 | C39 | H391 | 108.9° | 109.5° |
| C38 | C39 | H392 | 108.9° | 109.5° |
| C38 | C40 | C41 | 110.1° | 109.4° |
| C40 | C38 | H381 | 109.1° | 109.5° |
| C38 | C40 | H402 | 109.3° | 109.5° |
| C38 | C40 | H401 | 109.3° | 109.5° |
| C41 | C40 | H402 | 109.3° | 109.5° |
| C41 | C40 | H401 | 109.3° | 109.4° |
| C40 | C41 | H411 | 109.5° | 109.5° |
| C40 | C41 | H413 | 109.5° | 109.5° |
| C40 | C41 | H412 | 109.4° | 109.5° |
| O36 | C43 | P44 | 108.2° | 109.5° |
| O36 | C43 | H431 | 109.8° | 109.5° |
| O36 | C43 | H432 | 109.8° | 109.5° |
| C43 | P44 | O45 | 108.5° | 109.4° |
| C43 | P44 | O46 | 107.9° | 109.5° |
| C43 | P44 | O51 | 110.0° | 109.5° |
| P44 | C43 | H431 | 109.8° | 109.5° |
| P44 | C43 | H432 | 109.8° | 109.4° |
| C49 | C47 | O45 | 108.9° | 109.5° |
| C49 | C47 | H472 | 109.6° | 109.5° |
| C49 | C47 | H471 | 109.6° | 109.5° |
| C47 | C49 | H493 | 109.5° | 109.4° |
| C47 | C49 | H492 | 109.5° | 109.5° |
| C47 | C49 | H491 | 109.4° | 109.5° |
| C47 | O45 | P44 | 118.6° | 123.0° |
| O45 | C47 | H472 | 109.6° | 109.5° |
| O45 | C47 | H471 | 109.6° | 109.5° |
| C50 | C48 | O46 | 111.2° | 109.5° |
| C50 | C48 | H481 | 109.0° | 109.5° |
| C50 | C48 | H482 | 109.1° | 109.5° |
| C48 | C50 | H503 | 109.5° | 109.5° |
| C48 | C50 | H502 | 109.4° | 109.4° |
| C48 | C50 | H501 | 109.5° | 109.5° |
| C48 | O46 | P44 | 120.2° | 123.0° |
| O46 | C48 | H481 | 109.0° | 109.5° |
| O46 | C48 | H482 | 109.1° | 109.5° |
| O35 | C52 | O42 | 108.3° | 103.6° |
| O35 | C52 | H521 | 109.8° | 110.6° |
| O35 | C52 | H522 | 109.8° | 110.5° |
| O42 | C52 | H521 | 109.8° | 110.8° |
| O42 | C52 | H522 | 109.8° | 110.4° |
| N10 | S07 | O08 | 113.1° | 106.4° |
| N10 | S07 | O09 | 110.7° | 106.3° |
| O08 | S07 | O09 | 103.6° | 123.1° |
| O45 | P44 | O46 | 110.4° | 109.4° |
| O45 | P44 | O51 | 109.0° | 109.5° |
| O46 | P44 | O51 | 111.0° | 109.5° |
| H212 | C21 | H211 | 109.4° | 110.0° |
| H262 | C26 | H261 | 109.5° | 109.9° |
| H262 | C26 | O27 | 110.0° | 109.9° |
| H261 | C26 | O27 | 110.0° | 110.0° |
| H282 | C28 | H281 | 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° |
| H372 | C37 | H371 | 109.5° | 109.5° |
| H372 | C37 | H373 | 109.4° | 109.5° |
| H371 | C37 | H373 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H402 | C40 | H401 | 109.4° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.4° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H413 | C41 | H412 | 109.5° | 109.4° |
| H431 | C43 | H432 | 109.5° | 109.4° |
| H472 | C47 | H471 | 109.5° | 109.5° |
| H481 | C48 | H482 | 109.4° | 109.5° |
| H493 | C49 | H492 | 109.5° | 109.5° |
| H493 | C49 | H491 | 109.5° | 109.5° |
| H492 | C49 | H491 | 109.5° | 109.5° |
| H503 | C50 | H502 | 109.5° | 109.5° |
| H503 | C50 | H501 | 109.5° | 109.5° |
| H502 | C50 | H501 | 109.5° | 109.5° |
| H521 | C52 | H522 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C12 | O14 | 119.6° | 120.0° |
| C15 | C13 | C12 | H131 | 119.5° | 120.0° |
| C15 | C13 | O14 | H131 | 121.5° | 120.0° |
| C13 | C15 | C28 | N16 | 117.9° | 120.0° |
| C13 | C15 | C28 | H151 | 122.4° | 120.0° |
| C13 | C15 | N16 | H151 | 119.9° | 120.0° |
| C13 | C15 | N16 | C17 | 98.5° | 60.0° |
| C13 | C15 | C28 | C29 | 172.6° | 175.0° |
| C15 | C13 | C12 | N10 | 70.7° | 175.0° |
| C13 | C15 | C28 | H282 | 53.2° | 65.0° |
| C13 | C15 | C28 | H281 | 68.0° | 55.0° |
| C15 | C13 | C12 | H122 | 49.5° | 55.0° |
| C15 | C13 | C12 | H121 | 169.0° | 65.0° |
| C13 | C15 | N16 | H161 | 81.5° | 120.0° |
| C15 | C13 | O14 | H141 | 180.0° | 60.0° |
| C12 | C13 | O14 | H131 | 118.9° | 120.0° |
| C12 | C13 | C15 | C28 | 67.0° | 180.0° |
| C12 | C13 | C15 | N16 | 176.0° | 60.0° |
| C13 | C12 | N10 | C11 | 106.2° | 85.0° |
| C13 | C12 | N10 | H122 | 120.2° | 120.0° |
| C13 | C12 | N10 | H121 | 120.2° | 120.0° |
| C13 | C12 | N10 | S07 | 111.4° | 95.0° |
| C12 | C13 | C15 | H151 | 55.3° | 60.0° |
| C13 | C12 | H122 | H121 | 119.2° | 120.0° |
| C12 | C13 | O14 | H141 | 60.4° | 60.0° |
| O14 | C13 | C15 | C28 | 50.7° | 60.0° |
| O14 | C13 | C15 | N16 | 66.3° | 180.0° |
| O14 | C13 | C12 | N10 | 169.7° | 65.0° |
| O14 | C13 | C15 | H151 | 173.0° | 60.0° |
| O14 | C13 | C12 | H122 | 70.1° | 175.0° |
| O14 | C13 | C12 | H121 | 49.4° | 55.0° |
| C28 | C15 | N16 | H151 | 118.8° | 120.0° |
| C28 | C15 | N16 | C17 | 140.2° | 60.0° |
| C15 | C28 | C29 | H282 | 119.4° | 120.0° |
| C15 | C28 | C29 | H281 | 119.4° | 120.0° |
| C15 | C28 | C29 | C30 | 74.8° | 90.0° |
| C15 | C28 | C29 | C34 | 104.4° | 90.3° |
| C28 | C15 | C13 | H131 | 173.7° | 60.0° |
| C15 | C28 | H282 | H281 | 121.7° | 120.0° |
| C28 | C15 | N16 | H161 | 39.8° | 120.0° |
| C15 | N16 | C17 | H161 | 180.0° | 180.0° |
| C15 | N16 | C17 | O18 | 6.8° | 0.0° |
| C15 | N16 | C17 | O19 | 173.3° | 180.0° |
| N16 | C15 | C28 | C29 | 54.7° | 65.0° |
| N16 | C15 | C13 | H131 | 56.7° | 60.0° |
| N16 | C15 | C28 | H282 | 64.7° | 55.0° |
| N16 | C15 | C28 | H281 | 174.1° | 175.0° |
| N16 | C17 | O18 | O19 | 179.9° | 180.0° |
| N16 | C17 | O19 | C20 | 157.7° | 180.0° |
| C17 | N16 | C15 | H151 | 21.4° | 180.0° |
| O18 | C17 | O19 | C20 | 22.2° | 0.0° |
| O18 | C17 | N16 | H161 | 173.2° | 179.9° |
| C17 | O19 | C20 | C21 | 136.1° | 91.4° |
| C17 | O19 | C20 | C23 | 109.8° | 153.3° |
| C17 | O19 | C20 | H201 | 18.1° | 31.0° |
| O19 | C17 | N16 | H161 | 6.7° | 0.0° |
| C21 | C20 | C23 | O19 | 114.7° | 118.8° |
| C21 | C20 | C23 | H201 | 118.6° | 118.8° |
| C21 | C20 | O19 | H201 | 118.0° | 122.4° |
| C20 | C21 | O22 | H212 | 118.8° | 119.5° |
| C20 | C21 | O22 | H211 | 118.8° | 119.4° |
| C21 | C20 | C23 | C24 | 25.8° | 18.4° |
| C20 | C21 | O22 | C24 | 41.7° | 25.9° |
| C21 | C20 | C23 | C25 | 140.1° | 89.5° |
| C20 | C21 | H212 | H211 | 123.5° | 121.0° |
| C21 | C20 | C23 | H231 | 92.3° | 141.8° |
| C23 | C20 | O19 | H201 | 127.9° | 122.3° |
| C23 | C20 | C21 | O22 | 47.0° | 3.1° |
| C20 | C23 | C24 | C25 | 121.5° | 112.7° |
| C20 | C23 | C24 | H231 | 121.1° | 123.2° |
| C20 | C23 | C24 | O22 | 2.0° | 33.9° |
| C20 | C23 | C24 | O27 | 114.9° | 147.6° |
| C20 | C23 | C25 | C26 | 97.0° | 127.1° |
| C20 | C23 | C25 | H231 | 129.2° | 128.3° |
| C23 | C20 | C21 | H212 | 71.8° | 116.4° |
| C23 | C20 | C21 | H211 | 165.8° | 122.6° |
| C20 | C23 | C24 | H241 | 119.1° | 88.9° |
| C20 | C23 | C25 | H251 | 143.3° | 114.2° |
| C20 | C23 | C25 | H252 | 22.7° | 8.3° |
| O19 | C20 | C21 | O22 | 71.1° | 115.6° |
| O19 | C20 | C23 | C24 | 88.8° | 137.2° |
| O19 | C20 | C23 | C25 | 25.4° | 29.3° |
| O19 | C20 | C21 | H212 | 170.1° | 124.9° |
| O19 | C20 | C21 | H211 | 47.7° | 3.8° |
| O19 | C20 | C23 | H231 | 153.0° | 99.3° |
| C21 | O22 | C24 | C23 | 28.4° | 37.7° |
| C21 | O22 | C24 | O27 | 144.7° | 147.7° |
| O22 | C21 | C20 | H201 | 169.0° | 121.9° |
| O22 | C21 | H212 | H211 | 123.5° | 121.0° |
| C21 | O22 | C24 | H241 | 88.4° | 85.3° |
| C23 | C24 | O22 | O27 | 116.3° | 110.0° |
| C23 | C24 | O22 | H241 | 116.8° | 123.0° |
| C23 | C24 | O27 | H241 | 122.4° | 123.2° |
| C24 | C23 | C25 | C26 | 17.3° | 19.1° |
| C24 | C23 | C25 | H231 | 116.5° | 123.8° |
| C24 | C23 | C20 | H201 | 144.4° | 100.4° |
| C24 | C23 | C25 | H251 | 102.4° | 137.9° |
| C24 | C23 | C25 | H252 | 137.0° | 99.6° |
| C23 | C24 | O27 | C26 | 4.4° | 38.4° |
| O22 | C24 | O27 | H241 | 123.8° | 126.7° |
| O22 | C24 | C23 | C25 | 123.5° | 78.8° |
| C24 | O22 | C21 | H212 | 77.0° | 93.6° |
| C24 | O22 | C21 | H211 | 160.5° | 145.3° |
| O22 | C24 | C23 | H231 | 119.1° | 157.2° |
| O22 | C24 | O27 | C26 | 109.4° | 71.7° |
| C24 | O27 | C26 | C25 | 16.2° | 26.2° |
| O27 | C24 | C23 | C25 | 6.6° | 34.9° |
| C24 | O27 | C26 | H262 | 103.5° | 93.3° |
| C24 | O27 | C26 | H261 | 135.9° | 145.6° |
| O27 | C24 | C23 | H231 | 124.0° | 89.2° |
| C26 | C25 | C23 | H251 | 119.7° | 118.8° |
| C26 | C25 | C23 | H252 | 119.7° | 118.7° |
| C25 | C26 | H262 | H261 | 120.9° | 120.9° |
| C25 | C26 | H262 | O27 | 118.1° | 117.9° |
| C25 | C26 | H261 | O27 | 118.1° | 117.9° |
| C26 | C25 | C23 | H231 | 133.8° | 104.7° |
| C26 | C25 | H251 | H252 | 120.9° | 122.5° |
| C28 | C29 | C30 | C34 | 179.2° | 179.7° |
| C28 | C29 | C30 | C31 | 179.7° | 180.0° |
| C28 | C29 | C34 | C33 | 179.7° | 179.7° |
| C29 | C28 | C15 | H151 | 65.0° | 55.1° |
| C29 | C28 | H282 | H281 | 121.7° | 120.0° |
| C28 | C29 | C30 | H301 | 0.3° | 0.0° |
| C28 | C29 | C34 | H341 | 0.2° | 0.0° |
| C02 | C01 | C06 | O42 | 179.9° | 179.7° |
| C01 | C02 | C03 | O35 | 179.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | O35 | C52 | 7.2° | 17.4° |
| C02 | C01 | O42 | C52 | 6.4° | 17.7° |
| C01 | C02 | C03 | H031 | 179.7° | 180.0° |
| C02 | C01 | C06 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C06 | C01 | C02 | O35 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C06 | C01 | O42 | C52 | 173.5° | 162.6° |
| C01 | C06 | C05 | H051 | 179.7° | 180.0° |
| O42 | C01 | C02 | C03 | 179.9° | 179.7° |
| O42 | C01 | C02 | O35 | 0.1° | 0.2° |
| O42 | C01 | C06 | C05 | 179.9° | 179.7° |
| C01 | O42 | C52 | O35 | 11.3° | 27.5° |
| O42 | C01 | C06 | H061 | 0.1° | 0.4° |
| C01 | O42 | C52 | H521 | 108.5° | 91.1° |
| C01 | O42 | C52 | H522 | 131.1° | 145.9° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C02 | C03 | C04 | S07 | 179.5° | 179.9° |
| C03 | C02 | O35 | C52 | 172.7° | 162.7° |
| O35 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | O35 | C52 | O42 | 10.8° | 27.4° |
| O35 | C02 | C03 | H031 | 0.2° | 0.1° |
| C02 | O35 | C52 | H521 | 109.0° | 91.4° |
| C02 | O35 | C52 | H522 | 130.6° | 145.7° |
| C03 | C04 | C05 | S07 | 178.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C03 | C04 | S07 | N10 | 85.5° | 88.7° |
| C03 | C04 | S07 | O08 | 150.8° | 157.7° |
| C03 | C04 | S07 | O09 | 35.3° | 24.8° |
| C03 | C04 | C05 | H051 | 179.5° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | S07 | N10 | 93.5° | 91.2° |
| C05 | C04 | S07 | O08 | 30.2° | 22.3° |
| C05 | C04 | S07 | O09 | 145.8° | 155.3° |
| C05 | C04 | C03 | H031 | 179.5° | 179.9° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| S07 | C04 | C05 | C06 | 179.4° | 180.0° |
| C04 | S07 | N10 | C11 | 53.6° | 97.2° |
| C04 | S07 | N10 | C12 | 89.2° | 82.8° |
| C04 | S07 | N10 | O08 | 123.0° | 113.6° |
| C04 | S07 | N10 | O09 | 121.3° | 113.5° |
| C04 | S07 | O08 | O09 | 120.4° | 123.0° |
| S07 | C04 | C03 | H031 | 0.5° | 0.0° |
| S07 | C04 | C05 | H051 | 0.6° | 0.1° |
| C38 | C11 | N10 | H111 | 120.2° | 120.0° |
| C38 | C11 | N10 | H112 | 120.3° | 120.1° |
| C38 | C11 | N10 | C12 | 81.2° | 98.2° |
| C11 | C38 | C39 | C37 | 67.5° | 60.9° |
| C11 | C38 | C39 | C40 | 119.2° | 120.0° |
| C11 | C38 | C39 | H381 | 119.3° | 120.0° |
| C11 | C38 | C40 | H381 | 118.2° | 120.0° |
| C11 | C38 | C40 | C41 | 178.5° | 81.6° |
| C38 | C11 | N10 | S07 | 136.2° | 81.8° |
| C38 | C11 | H111 | H112 | 119.3° | 120.0° |
| C11 | C38 | C39 | H391 | 172.1° | 179.1° |
| C11 | C38 | C39 | H392 | 52.8° | 59.1° |
| C11 | C38 | C40 | H402 | 61.4° | 158.4° |
| C11 | C38 | C40 | H401 | 58.3° | 38.3° |
| C11 | N10 | C12 | S07 | 142.4° | 180.0° |
| N10 | C11 | C38 | C39 | 166.6° | 178.7° |
| N10 | C11 | C38 | C40 | 71.1° | 61.3° |
| C11 | N10 | S07 | O08 | 176.6° | 16.4° |
| C11 | N10 | S07 | O09 | 67.7° | 149.3° |
| N10 | C11 | H111 | H112 | 119.2° | 120.0° |
| C11 | N10 | C12 | H122 | 133.5° | 35.0° |
| C11 | N10 | C12 | H121 | 14.0° | 155.0° |
| N10 | C11 | C38 | H381 | 47.0° | 58.7° |
| C12 | N10 | S07 | O08 | 33.8° | 163.6° |
| C12 | N10 | S07 | O09 | 149.5° | 30.8° |
| N10 | C12 | C13 | H131 | 48.8° | 55.0° |
| C12 | N10 | C11 | H111 | 39.0° | 21.8° |
| C12 | N10 | C11 | H112 | 158.5° | 141.8° |
| N10 | C12 | H122 | H121 | 119.3° | 120.0° |
| C25 | C23 | C20 | H201 | 101.4° | 151.7° |
| C25 | C23 | C24 | H241 | 119.3° | 158.3° |
| C23 | C25 | C26 | H262 | 100.0° | 116.7° |
| C23 | C25 | C26 | H261 | 139.4° | 122.4° |
| C23 | C25 | H251 | H252 | 120.8° | 122.4° |
| C23 | C25 | C26 | O27 | 19.7° | 2.8° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.1° | 0.0° |
| C30 | C29 | C34 | C33 | 0.5° | 0.6° |
| C30 | C29 | C28 | H282 | 165.8° | 30.0° |
| C30 | C29 | C28 | H281 | 44.6° | 150.0° |
| C29 | C30 | C31 | H311 | 179.9° | 179.9° |
| C30 | C29 | C34 | H341 | 179.4° | 179.7° |
| C34 | C29 | C30 | C31 | 0.5° | 0.3° |
| C29 | C34 | C33 | C32 | 0.1° | 0.5° |
| C29 | C34 | C33 | H341 | 180.0° | 179.7° |
| C34 | C29 | C28 | H282 | 15.0° | 149.7° |
| C34 | C29 | C28 | H281 | 136.2° | 29.7° |
| C34 | C29 | C30 | H301 | 179.5° | 179.7° |
| C29 | C34 | C33 | H331 | 179.9° | 179.7° |
| C30 | C31 | C32 | H311 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.3° | 0.0° |
| C30 | C31 | C32 | O36 | 179.6° | 180.0° |
| C31 | C32 | C33 | O36 | 179.2° | 180.0° |
| C31 | C32 | C33 | C34 | 0.3° | 0.3° |
| C31 | C32 | O36 | C43 | 106.5° | 180.0° |
| C32 | C31 | C30 | H301 | 180.0° | 180.0° |
| C31 | C32 | C33 | H331 | 179.7° | 180.0° |
| C32 | C33 | C34 | H331 | 180.0° | 179.7° |
| C33 | C32 | O36 | C43 | 72.8° | 0.0° |
| C33 | C32 | C31 | H311 | 179.6° | 179.9° |
| C32 | C33 | C34 | H341 | 179.9° | 179.7° |
| O36 | C32 | C33 | C34 | 179.5° | 179.7° |
| C32 | O36 | C43 | P44 | 179.7° | 74.9° |
| O36 | C32 | C31 | H311 | 0.4° | 0.1° |
| O36 | C32 | C33 | H331 | 0.4° | 0.0° |
| C32 | O36 | C43 | H431 | 59.9° | 165.0° |
| C32 | O36 | C43 | H432 | 60.5° | 45.0° |
| C37 | C39 | C38 | H391 | 120.3° | 120.0° |
| C37 | C39 | C38 | H392 | 120.4° | 120.0° |
| C37 | C39 | C38 | C40 | 51.6° | 179.2° |
| C39 | C37 | H372 | H371 | 120.0° | 120.0° |
| C39 | C37 | H372 | H373 | 120.0° | 120.0° |
| C39 | C37 | H371 | H373 | 120.0° | 119.9° |
| C37 | C39 | C38 | H381 | 173.1° | 59.1° |
| C37 | C39 | H391 | H392 | 119.0° | 119.9° |
| C39 | C38 | C40 | H381 | 121.7° | 120.1° |
| C39 | C38 | C40 | C41 | 58.4° | 158.4° |
| C39 | C38 | C11 | H111 | 46.3° | 61.3° |
| C39 | C38 | C11 | H112 | 73.2° | 58.6° |
| C38 | C39 | C37 | H372 | 180.0° | 177.0° |
| C38 | C39 | C37 | H371 | 60.0° | 63.0° |
| C38 | C39 | C37 | H373 | 60.0° | 56.9° |
| C38 | C39 | H391 | H392 | 119.0° | 120.0° |
| C39 | C38 | C40 | H402 | 178.5° | 38.4° |
| C39 | C38 | C40 | H401 | 61.7° | 81.6° |
| C38 | C40 | C41 | H402 | 120.1° | 120.0° |
| C38 | C40 | C41 | H401 | 120.1° | 120.0° |
| C40 | C38 | C11 | H111 | 168.7° | 58.6° |
| C40 | C38 | C11 | H112 | 49.1° | 178.6° |
| C40 | C38 | C39 | H391 | 68.7° | 59.2° |
| C40 | C38 | C39 | H392 | 172.0° | 60.8° |
| C38 | C40 | H402 | H401 | 119.7° | 120.1° |
| C38 | C40 | C41 | H411 | 180.0° | 53.4° |
| C38 | C40 | C41 | H413 | 60.0° | 66.5° |
| C38 | C40 | C41 | H412 | 60.0° | 173.5° |
| C41 | C40 | C38 | H381 | 63.4° | 38.4° |
| C41 | C40 | H402 | H401 | 119.7° | 120.0° |
| C40 | C41 | H411 | H413 | 120.0° | 120.0° |
| C40 | C41 | H411 | H412 | 120.0° | 120.1° |
| C40 | C41 | H413 | H412 | 120.0° | 120.0° |
| O36 | C43 | P44 | H431 | 119.8° | 120.1° |
| O36 | C43 | P44 | H432 | 119.8° | 120.0° |
| O36 | C43 | P44 | O45 | 102.3° | 60.0° |
| O36 | C43 | P44 | O46 | 17.3° | 180.0° |
| O36 | C43 | P44 | O51 | 138.6° | 60.0° |
| O36 | C43 | H431 | H432 | 120.6° | 120.0° |
| C43 | P44 | O45 | C47 | 64.1° | 175.0° |
| C43 | P44 | O46 | C48 | 85.4° | 175.0° |
| C43 | P44 | O45 | O46 | 118.1° | 120.0° |
| C43 | P44 | O45 | O51 | 119.8° | 120.0° |
| C43 | P44 | O46 | O51 | 120.6° | 120.0° |
| P44 | C43 | H431 | H432 | 120.6° | 119.9° |
| C49 | C47 | O45 | H472 | 119.9° | 120.0° |
| C49 | C47 | O45 | H471 | 119.9° | 120.0° |
| C49 | C47 | O45 | P44 | 174.2° | 180.0° |
| C49 | C47 | H472 | H471 | 120.2° | 120.0° |
| C47 | C49 | H493 | H492 | 120.0° | 120.0° |
| C47 | C49 | H493 | H491 | 120.0° | 120.0° |
| C47 | C49 | H492 | H491 | 120.0° | 120.0° |
| C47 | O45 | P44 | O46 | 54.0° | 65.0° |
| C47 | O45 | P44 | O51 | 176.2° | 55.0° |
| O45 | C47 | H472 | H471 | 120.3° | 120.0° |
| O45 | C47 | C49 | H493 | 180.0° | 180.0° |
| O45 | C47 | C49 | H492 | 60.0° | 60.0° |
| O45 | C47 | C49 | H491 | 60.0° | 60.0° |
| C50 | C48 | O46 | H481 | 120.3° | 120.0° |
| C50 | C48 | O46 | H482 | 120.3° | 120.0° |
| C50 | C48 | O46 | P44 | 47.3° | 180.0° |
| C50 | C48 | H481 | H482 | 119.2° | 120.0° |
| C48 | C50 | H503 | H502 | 120.0° | 120.0° |
| C48 | C50 | H503 | H501 | 120.0° | 120.0° |
| C48 | C50 | H502 | H501 | 120.0° | 120.0° |
| C48 | O46 | P44 | O45 | 156.2° | 65.0° |
| C48 | O46 | P44 | O51 | 35.2° | 55.0° |
| O46 | C48 | H481 | H482 | 119.2° | 120.0° |
| O46 | C48 | C50 | H503 | 180.0° | 60.0° |
| O46 | C48 | C50 | H502 | 60.0° | 180.0° |
| O46 | C48 | C50 | H501 | 60.0° | 60.0° |
| O35 | C52 | O42 | H521 | 119.8° | 118.7° |
| O35 | C52 | O42 | H522 | 119.8° | 118.4° |
| O35 | C52 | H521 | H522 | 120.6° | 122.9° |
| O42 | C52 | H521 | H522 | 120.6° | 122.8° |
| N10 | S07 | O08 | O09 | 119.9° | 122.8° |
| S07 | N10 | C11 | H111 | 103.5° | 158.3° |
| S07 | N10 | C11 | H112 | 16.0° | 38.3° |
| S07 | N10 | C12 | H122 | 8.8° | 145.0° |
| S07 | N10 | C12 | H121 | 128.4° | 25.0° |
| O45 | P44 | O46 | O51 | 120.9° | 120.0° |
| O45 | P44 | C43 | H431 | 17.5° | 60.0° |
| O45 | P44 | C43 | H432 | 137.9° | 180.0° |
| P44 | O45 | C47 | H472 | 54.3° | 59.9° |
| P44 | O45 | C47 | H471 | 65.9° | 60.0° |
| O46 | P44 | C43 | H431 | 137.1° | 59.9° |
| O46 | P44 | C43 | H432 | 102.5° | 60.0° |
| P44 | O46 | C48 | H481 | 73.0° | 60.1° |
| P44 | O46 | C48 | H482 | 167.6° | 60.0° |
| O51 | P44 | C43 | H431 | 101.6° | 180.0° |
| O51 | P44 | C43 | H432 | 18.8° | 60.0° |
| H131 | C13 | C15 | H151 | 64.0° | 180.0° |
| H131 | C13 | C12 | H122 | 169.1° | 65.0° |
| H131 | C13 | C12 | H121 | 71.4° | 175.0° |
| H131 | C13 | O14 | H141 | 58.5° | 179.9° |
| H151 | C15 | C28 | H282 | 175.6° | 175.0° |
| H151 | C15 | C28 | H281 | 54.4° | 64.9° |
| H151 | C15 | N16 | H161 | 158.6° | 0.0° |
| H201 | C20 | C21 | H212 | 50.2° | 2.4° |
| H201 | C20 | C21 | H211 | 72.2° | 118.7° |
| H201 | C20 | C23 | H231 | 26.3° | 23.0° |
| H241 | C24 | C23 | H231 | 1.9° | 34.3° |
| H241 | C24 | O27 | C26 | 126.9° | 161.6° |
| H262 | C26 | H261 | O27 | 120.9° | 121.1° |
| H262 | C26 | C25 | H251 | 140.3° | 124.6° |
| H262 | C26 | C25 | H252 | 19.7° | 2.0° |
| H261 | C26 | C25 | H251 | 19.7° | 3.6° |
| H261 | C26 | C25 | H252 | 100.9° | 118.9° |
| H051 | C05 | C06 | H061 | 0.3° | 0.1° |
| H111 | C11 | C38 | H381 | 73.2° | 178.7° |
| H112 | C11 | C38 | H381 | 167.3° | 61.4° |
| H231 | C23 | C25 | H251 | 14.1° | 14.1° |
| H231 | C23 | C25 | H252 | 106.5° | 136.6° |
| H251 | C25 | C26 | O27 | 100.0° | 116.0° |
| H252 | C25 | C26 | O27 | 139.4° | 121.5° |
| H301 | C30 | C31 | H311 | 0.0° | 0.1° |
| H331 | C33 | C34 | H341 | 0.1° | 0.0° |
| H372 | C37 | H371 | H373 | 120.0° | 120.1° |
| H372 | C37 | C39 | H391 | 59.7° | 63.0° |
| H372 | C37 | C39 | H392 | 59.6° | 56.9° |
| H371 | C37 | C39 | H391 | 60.3° | 57.0° |
| H371 | C37 | C39 | H392 | 179.7° | 176.9° |
| H373 | C37 | C39 | H391 | 179.7° | 176.9° |
| H373 | C37 | C39 | H392 | 60.3° | 63.1° |
| H381 | C38 | C39 | H391 | 52.8° | 60.9° |
| H381 | C38 | C39 | H392 | 66.5° | 179.1° |
| H381 | C38 | C40 | H402 | 56.8° | 81.6° |
| H381 | C38 | C40 | H401 | 176.5° | 158.3° |
| H402 | C40 | C41 | H411 | 59.9° | 173.4° |
| H402 | C40 | C41 | H413 | 179.9° | 53.5° |
| H402 | C40 | C41 | H412 | 60.1° | 66.5° |
| H401 | C40 | C41 | H411 | 59.9° | 66.6° |
| H401 | C40 | C41 | H413 | 60.1° | 173.5° |
| H401 | C40 | C41 | H412 | 179.9° | 53.5° |
| H411 | C41 | H413 | H412 | 120.0° | 120.0° |
| H472 | C47 | C49 | H493 | 60.1° | 60.0° |
| H472 | C47 | C49 | H492 | 60.0° | 60.0° |
| H472 | C47 | C49 | H491 | 179.9° | 180.0° |
| H471 | C47 | C49 | H493 | 60.1° | 60.0° |
| H471 | C47 | C49 | H492 | 179.9° | 180.0° |
| H471 | C47 | C49 | H491 | 59.9° | 60.0° |
| H481 | C48 | C50 | H503 | 59.7° | 180.0° |
| H481 | C48 | C50 | H502 | 60.3° | 60.0° |
| H481 | C48 | C50 | H501 | 179.7° | 60.0° |
| H482 | C48 | C50 | H503 | 59.7° | 60.0° |
| H482 | C48 | C50 | H502 | 179.7° | 60.0° |
| H482 | C48 | C50 | H501 | 60.3° | NaN° |
| H493 | C49 | H492 | H491 | 120.0° | 120.0° |
| H503 | C50 | H502 | H501 | 120.0° | 120.0° |
