W6F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | doub | 1.39Å | 1.54Å | Aromatic |
| C02 | C53 | sing | 1.38Å | 1.51Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.52Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.54Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.49Å | |
| C05 | C52 | sing | 1.41Å | 1.50Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.32Å | |
| C06 | C48 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.41Å | 1.52Å | |
| C08 | S09 | sing | 1.76Å | 1.58Å | Aromatic |
| C08 | N16 | doub | 1.30Å | 1.43Å | Aromatic |
| S09 | C10 | sing | 1.76Å | 1.55Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.54Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.51Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.50Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.50Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.54Å | Aromatic |
| C15 | N16 | sing | 1.34Å | 1.54Å | Aromatic |
| N16 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | O19 | doub | 1.21Å | 1.18Å | |
| C18 | N20 | sing | 1.35Å | 1.47Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | O23 | sing | 1.43Å | 1.39Å | |
| O23 | C24 | sing | 1.43Å | 1.41Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | O26 | sing | 1.43Å | 1.41Å | |
| O26 | C27 | sing | 1.43Å | 1.41Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C28 | O29 | sing | 1.43Å | 1.41Å | |
| O29 | C30 | sing | 1.43Å | 1.41Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | N32 | sing | 1.47Å | 1.47Å | |
| N32 | C33 | sing | 1.35Å | 1.47Å | |
| C33 | O34 | doub | 1.21Å | 1.18Å | |
| C33 | C35 | sing | 1.51Å | 1.55Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C36 | C37 | sing | 1.53Å | 1.55Å | |
| C37 | C38 | sing | 1.53Å | 1.56Å | |
| C39 | S40 | sing | 1.84Å | 1.71Å | |
| C39 | C47 | sing | 1.54Å | 1.45Å | |
| C39 | C38 | sing | 1.53Å | 1.62Å | |
| S40 | C41 | sing | 1.84Å | 1.49Å | |
| C41 | C42 | sing | 1.54Å | 1.64Å | |
| C42 | N43 | sing | 1.47Å | 1.28Å | |
| C42 | C47 | sing | 1.53Å | 1.69Å | |
| N43 | C44 | sing | 1.34Å | 1.60Å | |
| C44 | O45 | doub | 1.22Å | 1.18Å | |
| C44 | N46 | sing | 1.34Å | 1.51Å | |
| N46 | C47 | sing | 1.47Å | 1.35Å | |
| C48 | C49 | doub | 1.35Å | 1.53Å | |
| C49 | N50 | sing | 1.37Å | 1.48Å | |
| N50 | C51 | sing | 1.46Å | 1.46Å | |
| N50 | C52 | sing | 1.38Å | 1.48Å | |
| C52 | C53 | doub | 1.39Å | 1.50Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | 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 | H391 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.08Å | 1.08Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| N43 | H431 | sing | 0.97Å | 1.00Å | |
| N46 | H461 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 122.2° | 119.6° |
| C01 | C02 | C53 | 116.3° | 119.7° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C03 | C02 | C53 | 121.5° | 120.7° |
| C02 | C03 | C04 | 119.6° | 120.3° |
| C02 | C03 | H031 | 120.2° | 119.9° |
| C02 | C53 | C52 | 118.5° | 119.9° |
| C02 | C53 | H531 | 120.7° | 120.0° |
| C03 | C04 | C05 | 117.7° | 119.6° |
| C04 | C03 | H031 | 120.2° | 119.8° |
| C03 | C04 | H041 | 121.1° | 120.2° |
| C04 | C05 | C06 | 118.9° | 121.7° |
| C04 | C05 | C52 | 121.7° | 120.2° |
| C05 | C04 | H041 | 121.1° | 120.2° |
| C06 | C05 | C52 | 119.5° | 118.1° |
| C05 | C06 | C07 | 116.7° | 121.5° |
| C05 | C06 | C48 | 119.0° | 116.9° |
| C05 | C52 | N50 | 121.4° | 119.5° |
| C05 | C52 | C53 | 120.9° | 119.4° |
| C07 | C06 | C48 | 124.2° | 121.5° |
| C06 | C07 | C08 | 123.8° | 120.0° |
| C06 | C07 | H071 | 118.1° | 120.0° |
| C06 | C48 | C49 | 121.9° | 119.0° |
| C06 | C48 | H481 | 119.1° | 120.5° |
| C07 | C08 | S09 | 130.8° | 124.9° |
| C07 | C08 | N16 | 117.3° | 124.9° |
| C08 | C07 | H071 | 118.1° | 119.9° |
| S09 | C08 | N16 | 111.8° | 110.2° |
| C08 | S09 | C10 | 101.6° | 90.5° |
| C08 | N16 | C15 | 107.2° | 117.7° |
| C08 | N16 | C17 | 128.4° | 121.1° |
| S09 | C10 | C11 | 131.3° | 131.1° |
| S09 | C10 | C15 | 110.8° | 108.5° |
| C11 | C10 | C15 | 117.9° | 120.4° |
| C10 | C11 | C12 | 119.1° | 120.2° |
| C10 | C11 | H111 | 120.4° | 119.9° |
| C10 | C15 | C14 | 124.4° | 118.4° |
| C10 | C15 | N16 | 108.6° | 113.0° |
| C11 | C12 | C13 | 121.3° | 120.1° |
| C12 | C11 | H111 | 120.4° | 119.9° |
| C11 | C12 | H121 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.6° |
| C13 | C12 | H121 | 119.4° | 120.0° |
| C12 | C13 | H131 | 119.7° | 119.7° |
| C13 | C14 | C15 | 116.7° | 120.4° |
| C14 | C13 | H131 | 119.7° | 119.7° |
| C13 | C14 | H141 | 121.7° | 119.8° |
| C14 | C15 | N16 | 127.0° | 128.6° |
| C15 | C14 | H141 | 121.6° | 119.8° |
| C15 | N16 | C17 | 124.3° | 121.2° |
| N16 | C17 | C18 | 116.8° | 109.5° |
| N16 | C17 | H172 | 107.6° | 109.4° |
| N16 | C17 | H171 | 107.6° | 109.4° |
| C17 | C18 | O19 | 118.9° | 120.0° |
| C17 | C18 | N20 | 120.2° | 120.0° |
| C18 | C17 | H172 | 107.6° | 109.5° |
| C18 | C17 | H171 | 107.6° | 109.5° |
| O19 | C18 | N20 | 120.9° | 120.0° |
| C18 | N20 | C21 | 119.2° | 120.0° |
| C18 | N20 | H201 | 120.4° | 120.0° |
| N20 | C21 | C22 | 108.2° | 109.5° |
| N20 | C21 | H211 | 109.8° | 109.5° |
| N20 | C21 | H212 | 109.8° | 109.5° |
| C21 | N20 | H201 | 120.4° | 120.0° |
| C21 | C22 | O23 | 106.6° | 109.4° |
| C22 | C21 | H211 | 109.8° | 109.5° |
| C22 | C21 | H212 | 109.8° | 109.5° |
| C21 | C22 | H221 | 110.2° | 109.5° |
| C21 | C22 | H222 | 110.2° | 109.5° |
| C22 | O23 | C24 | 113.9° | 114.0° |
| O23 | C22 | H221 | 110.2° | 109.4° |
| O23 | C22 | H222 | 110.2° | 109.4° |
| O23 | C24 | C25 | 108.2° | 109.5° |
| O23 | C24 | H241 | 109.8° | 109.5° |
| O23 | C24 | H242 | 109.8° | 109.5° |
| C24 | C25 | O26 | 108.2° | 109.5° |
| C25 | C24 | H241 | 109.8° | 109.5° |
| C25 | C24 | H242 | 109.8° | 109.4° |
| C24 | C25 | H252 | 109.7° | 109.5° |
| C24 | C25 | H251 | 109.8° | 109.5° |
| C25 | O26 | C27 | 113.4° | 114.0° |
| O26 | C25 | H252 | 109.8° | 109.5° |
| O26 | C25 | H251 | 109.8° | 109.5° |
| O26 | C27 | C28 | 109.5° | 109.4° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C27 | H272 | 109.5° | 109.4° |
| C27 | C28 | O29 | 110.3° | 109.5° |
| C28 | C27 | H271 | 109.5° | 109.5° |
| C28 | C27 | H272 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.3° | 109.5° |
| C27 | C28 | H281 | 109.3° | 109.5° |
| C28 | O29 | C30 | 114.8° | 114.0° |
| O29 | C28 | H282 | 109.3° | 109.4° |
| O29 | C28 | H281 | 109.3° | 109.5° |
| O29 | C30 | C31 | 109.9° | 109.4° |
| O29 | C30 | H301 | 109.4° | 109.5° |
| O29 | C30 | H302 | 109.3° | 109.4° |
| C30 | C31 | N32 | 109.4° | 109.5° |
| C31 | C30 | H301 | 109.3° | 109.5° |
| C31 | C30 | H302 | 109.4° | 109.5° |
| C30 | C31 | H312 | 109.5° | 109.4° |
| C30 | C31 | H311 | 109.5° | 109.5° |
| C31 | N32 | C33 | 120.1° | 120.0° |
| N32 | C31 | H312 | 109.5° | 109.5° |
| N32 | C31 | H311 | 109.5° | 109.5° |
| C31 | N32 | H321 | 119.9° | 120.0° |
| N32 | C33 | O34 | 120.1° | 120.0° |
| N32 | C33 | C35 | 119.9° | 120.0° |
| C33 | N32 | H321 | 119.9° | 120.0° |
| O34 | C33 | C35 | 120.0° | 120.0° |
| C33 | C35 | C36 | 110.7° | 109.5° |
| C33 | C35 | H351 | 109.2° | 109.5° |
| C33 | C35 | H352 | 109.2° | 109.5° |
| C35 | C36 | C37 | 111.6° | 109.5° |
| C36 | C35 | H351 | 109.2° | 109.5° |
| C36 | C35 | H352 | 109.2° | 109.5° |
| C35 | C36 | H361 | 108.9° | 109.5° |
| C35 | C36 | H362 | 109.0° | 109.5° |
| C36 | C37 | C38 | 108.9° | 109.5° |
| C37 | C36 | H361 | 108.9° | 109.5° |
| C37 | C36 | H362 | 108.9° | 109.4° |
| C36 | C37 | H372 | 109.6° | 109.5° |
| C36 | C37 | H371 | 109.6° | 109.4° |
| C37 | C38 | C39 | 110.6° | 109.5° |
| C38 | C37 | H372 | 109.6° | 109.5° |
| C38 | C37 | H371 | 109.6° | 109.5° |
| C37 | C38 | H381 | 109.2° | 109.5° |
| C37 | C38 | H382 | 109.2° | 109.5° |
| S40 | C39 | C47 | 106.1° | 102.7° |
| S40 | C39 | C38 | 110.2° | 110.7° |
| C39 | S40 | C41 | 105.4° | 94.8° |
| S40 | C39 | H391 | 108.3° | 110.8° |
| C47 | C39 | C38 | 111.0° | 110.7° |
| C39 | C47 | C42 | 106.8° | 112.4° |
| C39 | C47 | N46 | 113.2° | 109.3° |
| C47 | C39 | H391 | 111.8° | 110.8° |
| C39 | C47 | H471 | 109.9° | 110.3° |
| C39 | C38 | H381 | 109.2° | 109.5° |
| C39 | C38 | H382 | 109.2° | 109.5° |
| C38 | C39 | H391 | 109.4° | 110.8° |
| S40 | C41 | C42 | 105.8° | 102.7° |
| S40 | C41 | H411 | 110.4° | 110.8° |
| S40 | C41 | H412 | 110.4° | 110.9° |
| C41 | C42 | N43 | 109.7° | 109.2° |
| C41 | C42 | C47 | 105.2° | 112.4° |
| C42 | C41 | H411 | 110.4° | 110.7° |
| C42 | C41 | H412 | 110.4° | 110.8° |
| C41 | C42 | H421 | 109.3° | 110.3° |
| N43 | C42 | C47 | 108.5° | 104.0° |
| C42 | N43 | C44 | 107.8° | 109.1° |
| N43 | C42 | H421 | 115.0° | 110.2° |
| C42 | N43 | H431 | 126.1° | 125.5° |
| C42 | C47 | N46 | 108.2° | 104.0° |
| C47 | C42 | H421 | 108.8° | 110.5° |
| C42 | C47 | H471 | 107.0° | 110.3° |
| N43 | C44 | O45 | 125.6° | 123.1° |
| N43 | C44 | N46 | 108.1° | 113.9° |
| C44 | N43 | H431 | 126.1° | 125.5° |
| O45 | C44 | N46 | 126.3° | 123.0° |
| C44 | N46 | C47 | 107.4° | 109.0° |
| C44 | N46 | H461 | 126.3° | 125.5° |
| N46 | C47 | H471 | 111.4° | 110.5° |
| C47 | N46 | H461 | 126.3° | 125.4° |
| C48 | C49 | N50 | 118.5° | 122.0° |
| C49 | C48 | H481 | 119.1° | 120.5° |
| C48 | C49 | H491 | 120.8° | 119.0° |
| C49 | N50 | C51 | 121.4° | 119.1° |
| C49 | N50 | C52 | 119.8° | 121.7° |
| N50 | C49 | H491 | 120.8° | 119.0° |
| C51 | N50 | C52 | 118.8° | 119.2° |
| N50 | C51 | H513 | 109.5° | 109.5° |
| N50 | C51 | H511 | 109.5° | 109.5° |
| N50 | C51 | H512 | 109.4° | 109.5° |
| N50 | C52 | C53 | 117.6° | 121.1° |
| C52 | C53 | H531 | 120.8° | 120.1° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.4° |
| H361 | C36 | H362 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 109.5° |
| H381 | C38 | H382 | 109.4° | 109.4° |
| H411 | C41 | H412 | 109.5° | 110.7° |
| H513 | C51 | H511 | 109.4° | 109.5° |
| H513 | C51 | H512 | 109.5° | 109.4° |
| H511 | C51 | H512 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C53 | 179.1° | 179.8° |
| C01 | C02 | C03 | C04 | 179.7° | 180.0° |
| C01 | C02 | C53 | C52 | 179.8° | 179.7° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.3° | 0.1° |
| C01 | C02 | C53 | H531 | 0.2° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C03 | C02 | C53 | C52 | 1.1° | 0.5° |
| C03 | C02 | C01 | H011 | 90.5° | 90.0° |
| C03 | C02 | C01 | H013 | 149.5° | 150.0° |
| C03 | C02 | C01 | H012 | 29.5° | 30.1° |
| C02 | C03 | C04 | H041 | 179.7° | 180.0° |
| C03 | C02 | C53 | H531 | 178.9° | 179.8° |
| C53 | C02 | C03 | C04 | 0.6° | 0.2° |
| C02 | C53 | C52 | C05 | 0.6° | 0.6° |
| C02 | C53 | C52 | N50 | 179.2° | 179.4° |
| C02 | C53 | C52 | H531 | 180.0° | 179.7° |
| C53 | C02 | C01 | H011 | 90.4° | 90.2° |
| C53 | C02 | C01 | H013 | 29.6° | 29.8° |
| C53 | C02 | C01 | H012 | 149.6° | 149.7° |
| C53 | C02 | C03 | H031 | 179.4° | 179.9° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.5° | 179.8° |
| C03 | C04 | C05 | C52 | 0.8° | 0.1° |
| C04 | C05 | C06 | C52 | 179.7° | 179.9° |
| C04 | C05 | C06 | C07 | 2.0° | 12.5° |
| C04 | C05 | C06 | C48 | 179.3° | 167.6° |
| C04 | C05 | C52 | N50 | 179.9° | 179.6° |
| C04 | C05 | C52 | C53 | 0.3° | 0.4° |
| C05 | C04 | C03 | H031 | 179.7° | 179.9° |
| C05 | C06 | C07 | C48 | 177.1° | 179.9° |
| C05 | C06 | C07 | C08 | 177.3° | 170.1° |
| C05 | C06 | C48 | C49 | 1.2° | 12.6° |
| C06 | C05 | C52 | N50 | 0.2° | 0.5° |
| C06 | C05 | C52 | C53 | 180.0° | 179.5° |
| C06 | C05 | C04 | H041 | 0.5° | 0.2° |
| C05 | C06 | C07 | H071 | 2.7° | 9.9° |
| C05 | C06 | C48 | H481 | 178.8° | 167.4° |
| C52 | C05 | C06 | C07 | 177.7° | 167.6° |
| C52 | C05 | C06 | C48 | 0.4° | 12.3° |
| C05 | C52 | N50 | C49 | 0.1° | 14.1° |
| C05 | C52 | N50 | C51 | 179.3° | 165.9° |
| C05 | C52 | N50 | C53 | 179.8° | 180.0° |
| C52 | C05 | C04 | H041 | 179.2° | 179.9° |
| C05 | C52 | C53 | H531 | 179.4° | 179.6° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | S09 | 11.6° | 7.1° |
| C06 | C07 | C08 | N16 | 165.0° | 172.5° |
| C07 | C06 | C48 | C49 | 178.2° | 167.3° |
| C07 | C06 | C48 | H481 | 1.8° | 12.7° |
| C48 | C06 | C07 | C08 | 5.6° | 9.8° |
| C06 | C48 | C49 | H481 | 180.0° | 180.0° |
| C06 | C48 | C49 | N50 | 1.3° | 0.3° |
| C48 | C06 | C07 | H071 | 174.4° | 170.1° |
| C06 | C48 | C49 | H491 | 178.7° | 179.7° |
| C07 | C08 | S09 | N16 | 176.7° | 179.7° |
| C07 | C08 | S09 | C10 | 176.6° | 180.0° |
| C07 | C08 | N16 | C15 | 177.4° | 180.0° |
| C07 | C08 | N16 | C17 | 5.6° | 0.1° |
| C08 | S09 | C10 | C11 | 179.9° | 179.9° |
| C08 | S09 | C10 | C15 | 0.5° | 0.2° |
| S09 | C08 | N16 | C15 | 0.2° | 0.3° |
| S09 | C08 | N16 | C17 | 177.2° | 179.7° |
| S09 | C08 | C07 | H071 | 168.4° | 172.9° |
| N16 | C08 | S09 | C10 | 0.2° | 0.3° |
| C08 | N16 | C15 | C10 | 0.5° | 0.1° |
| C08 | N16 | C15 | C14 | 179.3° | 179.9° |
| C08 | N16 | C15 | C17 | 177.1° | 180.0° |
| C08 | N16 | C17 | C18 | 116.3° | 90.1° |
| N16 | C08 | C07 | H071 | 15.0° | 7.4° |
| C08 | N16 | C17 | H172 | 4.7° | 30.0° |
| C08 | N16 | C17 | H171 | 122.6° | 150.0° |
| S09 | C10 | C11 | C15 | 179.6° | 179.9° |
| S09 | C10 | C11 | C12 | 179.0° | 179.9° |
| S09 | C10 | C15 | C14 | 179.1° | 179.9° |
| S09 | C10 | C15 | N16 | 0.6° | 0.1° |
| S09 | C10 | C11 | H111 | 1.1° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C15 | C14 | 0.6° | 0.1° |
| C11 | C10 | C15 | N16 | 179.7° | 180.0° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.1° |
| C10 | C15 | C14 | N16 | 179.8° | 180.0° |
| C10 | C15 | N16 | C17 | 177.7° | 179.9° |
| C15 | C10 | C11 | H111 | 179.3° | 180.0° |
| C10 | C15 | C14 | H141 | 179.8° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 179.9° | 180.0° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 2.1° | 0.1° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C15 | N16 | C17 | C18 | 67.2° | 90.0° |
| N16 | C15 | C14 | H141 | 0.1° | 0.0° |
| C15 | N16 | C17 | H172 | 171.8° | 150.0° |
| C15 | N16 | C17 | H171 | 53.9° | 30.0° |
| N16 | C17 | C18 | H172 | 121.1° | 120.0° |
| N16 | C17 | C18 | H171 | 121.0° | 119.9° |
| N16 | C17 | C18 | O19 | 151.2° | 0.0° |
| N16 | C17 | C18 | N20 | 31.5° | 180.0° |
| N16 | C17 | H172 | H171 | 116.7° | 119.9° |
| C17 | C18 | O19 | N20 | 177.2° | 180.0° |
| C17 | C18 | N20 | C21 | 178.2° | 180.0° |
| C18 | C17 | H172 | H171 | 116.7° | 120.1° |
| C17 | C18 | N20 | H201 | 1.8° | 0.0° |
| O19 | C18 | N20 | C21 | 1.0° | 0.0° |
| O19 | C18 | C17 | H172 | 87.7° | 119.9° |
| O19 | C18 | C17 | H171 | 30.2° | 120.0° |
| O19 | C18 | N20 | H201 | 179.0° | 180.0° |
| C18 | N20 | C21 | H201 | 180.0° | 180.0° |
| C18 | N20 | C21 | C22 | 127.2° | 180.0° |
| N20 | C18 | C17 | H172 | 89.5° | 60.0° |
| N20 | C18 | C17 | H171 | 152.5° | 60.0° |
| C18 | N20 | C21 | H211 | 112.9° | 60.0° |
| C18 | N20 | C21 | H212 | 7.4° | 60.0° |
| N20 | C21 | C22 | H211 | 119.8° | 120.0° |
| N20 | C21 | C22 | H212 | 119.8° | 120.0° |
| N20 | C21 | C22 | O23 | 60.5° | 65.0° |
| N20 | C21 | H211 | H212 | 120.6° | 120.0° |
| N20 | C21 | C22 | H221 | 59.0° | 175.0° |
| N20 | C21 | C22 | H222 | 179.9° | 55.0° |
| C21 | C22 | O23 | H221 | 119.5° | 120.0° |
| C21 | C22 | O23 | H222 | 119.6° | 120.0° |
| C21 | C22 | O23 | C24 | 133.6° | 180.0° |
| C22 | C21 | H211 | H212 | 120.6° | 120.0° |
| C21 | C22 | H221 | H222 | 121.3° | 120.1° |
| C22 | C21 | N20 | H201 | 52.8° | 0.0° |
| C22 | O23 | C24 | C25 | 105.0° | 180.0° |
| O23 | C22 | C21 | H211 | 179.7° | 175.0° |
| O23 | C22 | C21 | H212 | 59.3° | 55.0° |
| O23 | C22 | H221 | H222 | 121.3° | 120.0° |
| C22 | O23 | C24 | H241 | 135.1° | 60.0° |
| C22 | O23 | C24 | H242 | 14.8° | 60.1° |
| O23 | C24 | C25 | H241 | 119.8° | 120.0° |
| O23 | C24 | C25 | H242 | 119.8° | 119.9° |
| O23 | C24 | C25 | O26 | 124.2° | 65.0° |
| C24 | O23 | C22 | H221 | 14.1° | 60.0° |
| C24 | O23 | C22 | H222 | 106.8° | 60.0° |
| O23 | C24 | H241 | H242 | 120.6° | 120.0° |
| O23 | C24 | C25 | H252 | 4.4° | 175.0° |
| O23 | C24 | C25 | H251 | 116.0° | 55.0° |
| C24 | C25 | O26 | H252 | 119.8° | 120.0° |
| C24 | C25 | O26 | H251 | 119.8° | 120.0° |
| C24 | C25 | O26 | C27 | 96.4° | 180.0° |
| C25 | C24 | H241 | H242 | 120.6° | 120.0° |
| C24 | C25 | H252 | H251 | 120.6° | 120.0° |
| C25 | O26 | C27 | C28 | 156.3° | 180.0° |
| O26 | C25 | C24 | H241 | 116.1° | 175.0° |
| O26 | C25 | C24 | H242 | 4.3° | 55.0° |
| O26 | C25 | H252 | H251 | 120.6° | 120.0° |
| C25 | O26 | C27 | H271 | 83.7° | 60.0° |
| C25 | O26 | C27 | H272 | 36.3° | 60.0° |
| O26 | C27 | C28 | H271 | 120.0° | 120.0° |
| O26 | C27 | C28 | H272 | 120.0° | 119.9° |
| O26 | C27 | C28 | O29 | 155.7° | 65.0° |
| C27 | O26 | C25 | H252 | 23.4° | 60.0° |
| C27 | O26 | C25 | H251 | 143.8° | 60.0° |
| O26 | C27 | H271 | H272 | 120.0° | 120.0° |
| O26 | C27 | C28 | H282 | 84.1° | 175.0° |
| O26 | C27 | C28 | H281 | 35.6° | 55.0° |
| C27 | C28 | O29 | H282 | 120.1° | 120.0° |
| C27 | C28 | O29 | H281 | 120.1° | 120.0° |
| C27 | C28 | O29 | C30 | 41.9° | 180.0° |
| C28 | C27 | H271 | H272 | 120.0° | 120.1° |
| C27 | C28 | H282 | H281 | 119.6° | 120.0° |
| C28 | O29 | C30 | C31 | 100.1° | 180.0° |
| O29 | C28 | C27 | H271 | 35.7° | 175.0° |
| O29 | C28 | C27 | H272 | 84.3° | 54.9° |
| O29 | C28 | H282 | H281 | 119.6° | 120.0° |
| C28 | O29 | C30 | H301 | 20.0° | 60.0° |
| C28 | O29 | C30 | H302 | 139.9° | 60.0° |
| O29 | C30 | C31 | H301 | 120.1° | 119.9° |
| O29 | C30 | C31 | H302 | 120.1° | 120.0° |
| O29 | C30 | C31 | N32 | 122.7° | 65.0° |
| C30 | O29 | C28 | H282 | 162.0° | 60.0° |
| C30 | O29 | C28 | H281 | 78.2° | 60.0° |
| O29 | C30 | H301 | H302 | 119.8° | 120.0° |
| O29 | C30 | C31 | H312 | 117.3° | 175.0° |
| O29 | C30 | C31 | H311 | 2.7° | 55.0° |
| C30 | C31 | N32 | H312 | 120.0° | 120.0° |
| C30 | C31 | N32 | H311 | 120.0° | 120.0° |
| C30 | C31 | N32 | C33 | 175.1° | 180.0° |
| C31 | C30 | H301 | H302 | 119.8° | 120.1° |
| C30 | C31 | H312 | H311 | 120.0° | 120.0° |
| C30 | C31 | N32 | H321 | 4.9° | 0.1° |
| C31 | N32 | C33 | H321 | 180.0° | 180.0° |
| C31 | N32 | C33 | O34 | 0.0° | 0.1° |
| C31 | N32 | C33 | C35 | 179.9° | 180.0° |
| N32 | C31 | C30 | H301 | 2.6° | 175.0° |
| N32 | C31 | C30 | H302 | 117.3° | 54.9° |
| N32 | C31 | H312 | H311 | 120.0° | 120.0° |
| N32 | C33 | O34 | C35 | 180.0° | 179.9° |
| N32 | C33 | C35 | C36 | 107.6° | 180.0° |
| C33 | N32 | C31 | H312 | 55.1° | 60.0° |
| C33 | N32 | C31 | H311 | 64.9° | 60.0° |
| N32 | C33 | C35 | H351 | 132.2° | 60.0° |
| N32 | C33 | C35 | H352 | 12.5° | 59.9° |
| O34 | C33 | C35 | C36 | 72.4° | 0.0° |
| O34 | C33 | C35 | H351 | 47.8° | 120.1° |
| O34 | C33 | C35 | H352 | 167.4° | 120.0° |
| O34 | C33 | N32 | H321 | 180.0° | 180.0° |
| C33 | C35 | C36 | H351 | 120.2° | 120.0° |
| C33 | C35 | C36 | H352 | 120.2° | 120.0° |
| C33 | C35 | C36 | C37 | 36.9° | 180.0° |
| C33 | C35 | H351 | H352 | 119.4° | 120.0° |
| C33 | C35 | C36 | H361 | 83.4° | 60.0° |
| C33 | C35 | C36 | H362 | 157.2° | 60.0° |
| C35 | C33 | N32 | H321 | 0.1° | 0.1° |
| C35 | C36 | C37 | H361 | 120.3° | 120.0° |
| C35 | C36 | C37 | H362 | 120.3° | 120.0° |
| C35 | C36 | C37 | C38 | 171.8° | 180.0° |
| C36 | C35 | H351 | H352 | 119.5° | 120.0° |
| C35 | C36 | H361 | H362 | 119.1° | 120.0° |
| C35 | C36 | C37 | H372 | 51.9° | 60.0° |
| C35 | C36 | C37 | H371 | 68.3° | 60.0° |
| C36 | C37 | C38 | H372 | 119.9° | 120.1° |
| C36 | C37 | C38 | H371 | 119.9° | 120.0° |
| C36 | C37 | C38 | C39 | 177.7° | 180.0° |
| C37 | C36 | C35 | H351 | 157.1° | 59.9° |
| C37 | C36 | C35 | H352 | 83.2° | 60.0° |
| C37 | C36 | H361 | H362 | 119.0° | 120.0° |
| C36 | C37 | H372 | H371 | 120.2° | 120.0° |
| C36 | C37 | C38 | H381 | 57.6° | 59.9° |
| C36 | C37 | C38 | H382 | 62.1° | 60.0° |
| C37 | C38 | C39 | S40 | 92.2° | 66.5° |
| C37 | C38 | C39 | C47 | 150.5° | 179.7° |
| C37 | C38 | C39 | H381 | 120.2° | 120.0° |
| C37 | C38 | C39 | H382 | 120.2° | 120.0° |
| C38 | C37 | C36 | H361 | 67.9° | 60.0° |
| C38 | C37 | C36 | H362 | 51.5° | 60.0° |
| C38 | C37 | H372 | H371 | 120.3° | 120.0° |
| C37 | C38 | H381 | H382 | 119.5° | 120.0° |
| C37 | C38 | C39 | H391 | 26.7° | 56.9° |
| S40 | C39 | C47 | C38 | 119.7° | 118.3° |
| S40 | C39 | C47 | H391 | 117.8° | 118.3° |
| S40 | C39 | C38 | H391 | 118.9° | 123.4° |
| C39 | S40 | C41 | C42 | 28.9° | 34.7° |
| S40 | C39 | C47 | C42 | 23.0° | 24.7° |
| S40 | C39 | C47 | N46 | 96.0° | 90.2° |
| S40 | C39 | C38 | H381 | 147.6° | 173.5° |
| S40 | C39 | C38 | H382 | 28.0° | 53.5° |
| C39 | S40 | C41 | H411 | 148.3° | 83.6° |
| C39 | S40 | C41 | H412 | 90.5° | 153.1° |
| S40 | C39 | C47 | H471 | 138.7° | 148.1° |
| C47 | C39 | C38 | H391 | 123.8° | 123.4° |
| C47 | C39 | S40 | C41 | 34.4° | 34.7° |
| C39 | C47 | C42 | C41 | 6.3° | 0.0° |
| C39 | C47 | C42 | N43 | 123.6° | 118.1° |
| C39 | C47 | C42 | N46 | 122.2° | 118.1° |
| C39 | C47 | C42 | H471 | 117.6° | 123.4° |
| C39 | C47 | N46 | C44 | 119.2° | 120.2° |
| C39 | C47 | N46 | H471 | 124.4° | 121.5° |
| C47 | C39 | C38 | H381 | 30.3° | 60.3° |
| C47 | C39 | C38 | H382 | 89.3° | 59.7° |
| C39 | C47 | C42 | H421 | 110.7° | 123.6° |
| C39 | C47 | N46 | H461 | 60.8° | 59.8° |
| C38 | C39 | S40 | C41 | 154.7° | 153.0° |
| C38 | C39 | C47 | C42 | 142.8° | 142.9° |
| C38 | C39 | C47 | N46 | 23.7° | 28.0° |
| C39 | C38 | C37 | H372 | 62.3° | 60.0° |
| C39 | C38 | C37 | H371 | 57.9° | 60.0° |
| C39 | C38 | H381 | H382 | 119.5° | 120.0° |
| C38 | C39 | C47 | H471 | 101.5° | 93.6° |
| S40 | C41 | C42 | H411 | 119.4° | 118.3° |
| S40 | C41 | C42 | H412 | 119.4° | 118.5° |
| S40 | C41 | C42 | N43 | 100.7° | 90.3° |
| S40 | C41 | C42 | C47 | 15.8° | 24.6° |
| C41 | S40 | C39 | H391 | 85.7° | 83.6° |
| S40 | C41 | H411 | H412 | 121.7° | 123.5° |
| S40 | C41 | C42 | H421 | 132.4° | 148.4° |
| C41 | C42 | N43 | C47 | 114.4° | 120.2° |
| C41 | C42 | N43 | H421 | 123.6° | 121.3° |
| C41 | C42 | C47 | H421 | 116.9° | 123.7° |
| C41 | C42 | N43 | C44 | 113.3° | 120.2° |
| C41 | C42 | C47 | N46 | 116.0° | 118.0° |
| C42 | C41 | H411 | H412 | 121.7° | 123.3° |
| C41 | C42 | C47 | H471 | 123.9° | 123.5° |
| C41 | C42 | N43 | H431 | 66.7° | 59.8° |
| N43 | C42 | C47 | H421 | 125.7° | 118.3° |
| C42 | N43 | C44 | H431 | 180.0° | 180.0° |
| C42 | N43 | C44 | O45 | 179.4° | 180.0° |
| C42 | N43 | C44 | N46 | 0.5° | 0.1° |
| N43 | C42 | C47 | N46 | 1.4° | 0.0° |
| N43 | C42 | C41 | H411 | 18.8° | 151.4° |
| N43 | C42 | C41 | H412 | 139.9° | 28.2° |
| N43 | C42 | C47 | H471 | 118.8° | 118.5° |
| C47 | C42 | N43 | C44 | 1.1° | 0.1° |
| C42 | C47 | N46 | C44 | 1.0° | 0.0° |
| C42 | C47 | N46 | H471 | 117.4° | 118.3° |
| C42 | C47 | C39 | H391 | 94.8° | 93.7° |
| C47 | C42 | C41 | H411 | 135.3° | 93.7° |
| C47 | C42 | C41 | H412 | 103.6° | 143.1° |
| C47 | C42 | N43 | H431 | 178.9° | 180.0° |
| C42 | C47 | N46 | H461 | 179.0° | 180.0° |
| N43 | C44 | O45 | N46 | 179.9° | 179.9° |
| N43 | C44 | N46 | C47 | 0.4° | 0.1° |
| C44 | N43 | C42 | H421 | 123.1° | 118.5° |
| N43 | C44 | N46 | H461 | 179.6° | 180.0° |
| O45 | C44 | N46 | C47 | 179.6° | 180.0° |
| O45 | C44 | N43 | H431 | 0.6° | 0.0° |
| O45 | C44 | N46 | H461 | 0.4° | 0.1° |
| C44 | N46 | C47 | H461 | 180.0° | 179.9° |
| C44 | N46 | C47 | H471 | 116.4° | 118.3° |
| N46 | C44 | N43 | H431 | 179.4° | 180.0° |
| N46 | C47 | C39 | H391 | 146.1° | 151.4° |
| N46 | C47 | C42 | H421 | 127.1° | 118.3° |
| C48 | C49 | N50 | H491 | 180.0° | 180.0° |
| C48 | C49 | N50 | C51 | 180.0° | 165.7° |
| C48 | C49 | N50 | C52 | 0.6° | 14.3° |
| C49 | N50 | C51 | C52 | 179.3° | 180.0° |
| C49 | N50 | C52 | C53 | 179.9° | 165.8° |
| N50 | C49 | C48 | H481 | 178.7° | 179.7° |
| C49 | N50 | C51 | H513 | 180.0° | 0.0° |
| C49 | N50 | C51 | H511 | 60.0° | 120.0° |
| C49 | N50 | C51 | H512 | 60.0° | 120.0° |
| C51 | N50 | C52 | C53 | 0.5° | 14.2° |
| C51 | N50 | C49 | H491 | 0.1° | 14.3° |
| N50 | C51 | H513 | H511 | 120.0° | 120.0° |
| N50 | C51 | H513 | H512 | 120.0° | 120.0° |
| N50 | C51 | H511 | H512 | 120.0° | 120.0° |
| C52 | N50 | C49 | H491 | 179.4° | 165.7° |
| C52 | N50 | C51 | H513 | 0.6° | 180.0° |
| C52 | N50 | C51 | H511 | 119.3° | 59.9° |
| C52 | N50 | C51 | H512 | 120.7° | 60.0° |
| N50 | C52 | C53 | H531 | 0.8° | 0.3° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.3° | 0.1° |
| H111 | C11 | C12 | H121 | 0.4° | 0.1° |
| H121 | C12 | C13 | H131 | 0.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.2° | 0.0° |
| H211 | C21 | C22 | H221 | 60.8° | 55.0° |
| H211 | C21 | C22 | H222 | 60.1° | 65.0° |
| H211 | C21 | N20 | H201 | 67.1° | 120.0° |
| H212 | C21 | C22 | H221 | 178.8° | 65.0° |
| H212 | C21 | C22 | H222 | 60.3° | 175.0° |
| H212 | C21 | N20 | H201 | 172.6° | 120.0° |
| H241 | C24 | C25 | H252 | 124.2° | 55.0° |
| H241 | C24 | C25 | H251 | 3.8° | 65.0° |
| H242 | C24 | C25 | H252 | 115.5° | 65.0° |
| H242 | C24 | C25 | H251 | 124.2° | 175.0° |
| H271 | C27 | C28 | H282 | 155.9° | 55.1° |
| H271 | C27 | C28 | H281 | 84.4° | 65.0° |
| H272 | C27 | C28 | H282 | 35.9° | 65.0° |
| H272 | C27 | C28 | H281 | 155.6° | 175.0° |
| H301 | C30 | C31 | H312 | 122.6° | 55.1° |
| H301 | C30 | C31 | H311 | 117.4° | 64.9° |
| H302 | C30 | C31 | H312 | 2.7° | 65.0° |
| H302 | C30 | C31 | H311 | 122.7° | 175.0° |
| H312 | C31 | N32 | H321 | 124.9° | 120.0° |
| H311 | C31 | N32 | H321 | 115.1° | 120.0° |
| H351 | C35 | C36 | H361 | 36.8° | 180.0° |
| H351 | C35 | C36 | H362 | 82.6° | 60.0° |
| H352 | C35 | C36 | H361 | 156.5° | 60.0° |
| H352 | C35 | C36 | H362 | 37.1° | 180.0° |
| H361 | C36 | C37 | H372 | 172.2° | 180.0° |
| H361 | C36 | C37 | H371 | 52.0° | 60.0° |
| H362 | C36 | C37 | H372 | 68.4° | 60.0° |
| H362 | C36 | C37 | H371 | 171.4° | 180.0° |
| H372 | C37 | C38 | H381 | 177.5° | 180.0° |
| H372 | C37 | C38 | H382 | 57.8° | 60.0° |
| H371 | C37 | C38 | H381 | 62.3° | 60.0° |
| H371 | C37 | C38 | H382 | 178.0° | 180.0° |
| H381 | C38 | C39 | H391 | 93.5° | 63.1° |
| H382 | C38 | C39 | H391 | 146.9° | 176.9° |
| H391 | C39 | C47 | H471 | 20.9° | 29.8° |
| H411 | C41 | C42 | H421 | 108.1° | 30.1° |
| H412 | C41 | C42 | H421 | 13.0° | 93.1° |
| H421 | C42 | C47 | H471 | 6.9° | 0.2° |
| H421 | C42 | N43 | H431 | 56.9° | 61.5° |
| H471 | C47 | N46 | H461 | 63.6° | 61.7° |
| H481 | C48 | C49 | H491 | 1.3° | 0.3° |
| H513 | C51 | H511 | H512 | 120.0° | 119.9° |
