XSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F55 | C51 | sing | 1.40Å | 1.37Å | |
| F57 | C51 | sing | 1.40Å | 1.38Å | |
| C51 | F56 | sing | 1.40Å | 1.35Å | |
| C51 | C48 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C11 | sing | 1.53Å | 1.53Å | |
| F53 | C32 | sing | 1.40Å | 1.35Å | |
| C50 | C48 | sing | 1.53Å | 1.55Å | |
| F54 | C32 | sing | 1.40Å | 1.37Å | |
| C48 | O20 | sing | 1.45Å | 1.42Å | |
| C48 | C49 | sing | 1.53Å | 1.55Å | |
| C32 | F52 | sing | 1.40Å | 1.36Å | |
| C32 | C25 | sing | 1.51Å | 1.51Å | |
| O20 | C19 | sing | 1.35Å | 1.40Å | |
| C13 | C11 | sing | 1.53Å | 1.56Å | |
| C13 | C44 | sing | 1.51Å | 1.55Å | |
| C11 | N10 | sing | 1.48Å | 1.46Å | |
| C11 | C12 | sing | 1.50Å | 1.52Å | |
| C44 | C45 | doub | 1.31Å | 1.35Å | |
| O36 | C12 | doub | 1.21Å | 1.22Å | |
| N10 | C04 | sing | 1.36Å | 1.44Å | |
| O16 | C08 | doub | 1.21Å | 1.20Å | |
| C12 | N35 | sing | 1.35Å | 1.43Å | |
| N30 | C25 | doub | 1.31Å | 1.44Å | Aromatic |
| N30 | C28 | sing | 1.34Å | 1.46Å | Aromatic |
| C19 | N17 | sing | 1.35Å | 1.46Å | |
| C19 | O21 | doub | 1.21Å | 1.21Å | |
| C25 | C24 | sing | 1.40Å | 1.52Å | Aromatic |
| C45 | C46 | sing | 1.51Å | 1.54Å | |
| N17 | C15 | sing | 1.47Å | 1.41Å | |
| O38 | S37 | doub | 1.42Å | 1.47Å | |
| C08 | C15 | sing | 1.51Å | 1.54Å | |
| C08 | N03 | sing | 1.35Å | 1.47Å | |
| N35 | S37 | sing | 1.66Å | 1.67Å | |
| C04 | C01 | sing | 1.51Å | 1.47Å | |
| C04 | O09 | doub | 1.21Å | 1.20Å | |
| C46 | C47 | sing | 1.53Å | 1.54Å | |
| C01 | N03 | sing | 1.47Å | 1.40Å | |
| C01 | C02 | sing | 1.53Å | 1.64Å | |
| C31 | C28 | doub | 1.40Å | 1.53Å | Aromatic |
| C31 | C34 | sing | 1.37Å | 1.52Å | Aromatic |
| C28 | C27 | sing | 1.42Å | 1.52Å | Aromatic |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| N03 | C06 | sing | 1.46Å | 1.62Å | |
| O07 | C24 | sing | 1.36Å | 1.40Å | |
| O07 | C05 | sing | 1.43Å | 1.46Å | |
| C24 | N26 | doub | 1.32Å | 1.44Å | Aromatic |
| S37 | O39 | doub | 1.42Å | 1.47Å | |
| S37 | C40 | sing | 1.81Å | 1.81Å | |
| C18 | C22 | sing | 1.53Å | 1.56Å | |
| C02 | C05 | sing | 1.54Å | 1.32Å | |
| C41 | C40 | sing | 1.53Å | 1.52Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| O58 | C34 | sing | 1.36Å | 1.39Å | |
| O58 | C59 | sing | 1.43Å | 1.41Å | |
| C34 | C33 | doub | 1.40Å | 1.55Å | Aromatic |
| C05 | C06 | sing | 1.54Å | 1.61Å | |
| C47 | C23 | sing | 1.53Å | 1.55Å | |
| C27 | N26 | sing | 1.34Å | 1.46Å | Aromatic |
| C27 | C29 | doub | 1.41Å | 1.54Å | Aromatic |
| C40 | C42 | sing | 1.53Å | 1.52Å | |
| C40 | C43 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C33 | C29 | sing | 1.36Å | 1.52Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.08Å | 1.08Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | 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 | |
| C59 | H591 | sing | 1.09Å | 1.10Å | |
| C59 | H593 | sing | 1.09Å | 1.10Å | |
| C59 | H592 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F55 | C51 | F57 | 112.3° | 109.5° |
| F55 | C51 | F56 | 105.4° | 109.5° |
| F55 | C51 | C48 | 107.9° | 109.5° |
| F57 | C51 | F56 | 111.5° | 109.4° |
| F57 | C51 | C48 | 110.6° | 109.5° |
| F56 | C51 | C48 | 108.9° | 109.4° |
| C51 | C48 | C50 | 108.4° | 109.5° |
| C51 | C48 | O20 | 102.2° | 109.5° |
| C51 | C48 | C49 | 113.6° | 109.5° |
| C13 | C14 | C11 | 61.4° | 60.1° |
| C14 | C13 | C11 | 59.6° | 59.9° |
| C14 | C13 | C44 | 120.5° | 118.4° |
| C14 | C13 | H131 | 111.5° | 117.3° |
| C13 | C14 | H142 | 119.7° | 117.5° |
| C13 | C14 | H141 | 119.8° | 117.5° |
| C14 | C11 | C13 | 59.0° | 60.0° |
| C14 | C11 | N10 | 127.0° | 118.1° |
| C14 | C11 | C12 | 108.6° | 118.0° |
| C11 | C14 | H142 | 119.7° | 117.5° |
| C11 | C14 | H141 | 119.8° | 117.5° |
| F53 | C32 | F54 | 106.5° | 109.4° |
| F53 | C32 | F52 | 114.8° | 109.4° |
| F53 | C32 | C25 | 104.7° | 109.5° |
| C50 | C48 | O20 | 112.0° | 109.5° |
| C50 | C48 | C49 | 112.6° | 109.4° |
| C48 | C50 | H503 | 109.5° | 109.5° |
| C48 | C50 | H502 | 109.5° | 109.5° |
| C48 | C50 | H501 | 109.4° | 109.4° |
| F54 | C32 | F52 | 110.5° | 109.5° |
| F54 | C32 | C25 | 107.8° | 109.5° |
| O20 | C48 | C49 | 107.7° | 109.5° |
| C48 | O20 | C19 | 119.5° | 117.0° |
| C48 | C49 | H492 | 109.5° | 109.4° |
| C48 | C49 | H493 | 109.5° | 109.4° |
| C48 | C49 | H491 | 109.5° | 109.5° |
| F52 | C32 | C25 | 112.1° | 109.5° |
| C32 | C25 | N30 | 118.4° | 119.7° |
| C32 | C25 | C24 | 117.7° | 119.7° |
| O20 | C19 | N17 | 108.9° | 119.9° |
| O20 | C19 | O21 | 126.2° | 120.1° |
| C11 | C13 | C44 | 132.9° | 117.2° |
| C13 | C11 | N10 | 120.2° | 116.3° |
| C13 | C11 | C12 | 111.2° | 117.8° |
| C11 | C13 | H131 | 110.9° | 117.3° |
| C13 | C44 | C45 | 125.0° | 119.3° |
| C44 | C13 | H131 | 111.1° | 115.4° |
| C13 | C44 | H441 | 117.5° | 120.4° |
| N10 | C11 | C12 | 117.4° | 115.4° |
| C11 | N10 | C04 | 120.5° | 116.0° |
| C11 | N10 | H101 | 119.7° | 122.0° |
| C11 | C12 | O36 | 125.8° | 120.0° |
| C11 | C12 | N35 | 111.4° | 120.0° |
| C44 | C45 | C46 | 123.7° | 119.4° |
| C45 | C44 | H441 | 117.5° | 120.3° |
| C44 | C45 | H451 | 118.2° | 120.2° |
| O36 | C12 | N35 | 122.8° | 120.0° |
| N10 | C04 | C01 | 114.1° | 119.6° |
| N10 | C04 | O09 | 121.4° | 120.2° |
| C04 | N10 | H101 | 119.7° | 122.0° |
| O16 | C08 | C15 | 123.6° | 119.8° |
| O16 | C08 | N03 | 120.5° | 119.8° |
| C12 | N35 | S37 | 113.4° | 120.0° |
| C12 | N35 | H351 | 123.3° | 120.0° |
| C25 | N30 | C28 | 113.9° | 119.8° |
| N30 | C25 | C24 | 123.9° | 120.6° |
| N30 | C28 | C31 | 116.3° | 120.9° |
| N30 | C28 | C27 | 122.8° | 119.7° |
| N17 | C19 | O21 | 124.8° | 120.0° |
| C19 | N17 | C15 | 119.3° | 120.0° |
| C19 | N17 | H171 | 120.4° | 120.0° |
| C25 | C24 | O07 | 116.3° | 119.7° |
| C25 | C24 | N26 | 121.9° | 120.6° |
| C45 | C46 | C47 | 111.9° | 109.7° |
| C46 | C45 | H451 | 118.2° | 120.4° |
| C45 | C46 | H462 | 108.9° | 109.4° |
| C45 | C46 | H461 | 108.9° | 109.4° |
| N17 | C15 | C08 | 111.1° | 109.4° |
| N17 | C15 | C18 | 108.4° | 109.5° |
| N17 | C15 | H151 | 110.9° | 109.5° |
| C15 | N17 | H171 | 120.4° | 120.0° |
| O38 | S37 | N35 | 113.0° | 104.2° |
| O38 | S37 | O39 | 108.7° | 121.0° |
| O38 | S37 | C40 | 114.4° | 110.6° |
| C15 | C08 | N03 | 115.9° | 120.4° |
| C08 | C15 | C18 | 107.8° | 109.6° |
| C08 | C15 | H151 | 109.2° | 109.4° |
| C08 | N03 | C01 | 126.6° | 125.1° |
| C08 | N03 | C06 | 124.8° | 126.0° |
| N35 | S37 | O39 | 108.2° | 104.3° |
| N35 | S37 | C40 | 104.9° | 104.4° |
| S37 | N35 | H351 | 123.3° | 120.0° |
| C01 | C04 | O09 | 124.4° | 120.2° |
| C04 | C01 | N03 | 101.4° | 109.2° |
| C04 | C01 | C02 | 120.5° | 109.9° |
| C04 | C01 | H011 | 109.9° | 110.1° |
| C46 | C47 | C23 | 109.1° | 109.4° |
| C47 | C46 | H462 | 108.9° | 109.4° |
| C47 | C46 | H461 | 108.9° | 109.4° |
| C46 | C47 | H472 | 109.5° | 109.5° |
| C46 | C47 | H471 | 109.6° | 109.5° |
| N03 | C01 | C02 | 105.8° | 107.8° |
| C01 | N03 | C06 | 108.7° | 109.0° |
| N03 | C01 | H011 | 111.0° | 109.9° |
| C01 | C02 | C05 | 101.8° | 106.1° |
| C02 | C01 | H011 | 107.9° | 109.9° |
| C01 | C02 | H021 | 111.3° | 110.1° |
| C01 | C02 | H022 | 111.3° | 110.1° |
| C28 | C31 | C34 | 117.6° | 119.7° |
| C31 | C28 | C27 | 120.9° | 119.4° |
| C28 | C31 | H311 | 121.2° | 120.1° |
| C31 | C34 | O58 | 116.1° | 119.6° |
| C31 | C34 | C33 | 122.0° | 120.8° |
| C34 | C31 | H311 | 121.2° | 120.2° |
| C28 | C27 | N26 | 122.2° | 119.6° |
| C28 | C27 | C29 | 121.8° | 119.4° |
| C15 | C18 | C22 | 111.7° | 109.6° |
| C18 | C15 | H151 | 109.3° | 109.4° |
| C15 | C18 | H181 | 108.9° | 109.4° |
| C15 | C18 | H182 | 108.9° | 109.4° |
| N03 | C06 | C05 | 96.7° | 107.6° |
| N03 | C06 | H061 | 112.6° | 109.9° |
| N03 | C06 | H062 | 112.6° | 109.9° |
| C24 | O07 | C05 | 109.5° | 117.0° |
| O07 | C24 | N26 | 121.8° | 119.7° |
| O07 | C05 | C02 | 113.1° | 110.1° |
| O07 | C05 | C06 | 101.3° | 110.2° |
| O07 | C05 | H051 | 111.2° | 110.2° |
| C24 | N26 | C27 | 115.4° | 119.7° |
| O39 | S37 | C40 | 107.4° | 110.6° |
| S37 | C40 | C41 | 115.6° | 117.5° |
| S37 | C40 | C42 | 114.8° | 117.5° |
| S37 | C40 | C43 | 115.9° | 115.6° |
| C18 | C22 | C23 | 108.8° | 109.5° |
| C18 | C22 | H222 | 109.6° | 109.5° |
| C18 | C22 | H221 | 109.7° | 109.5° |
| C22 | C18 | H181 | 108.9° | 109.4° |
| C22 | C18 | H182 | 108.9° | 109.5° |
| C02 | C05 | C06 | 107.6° | 106.0° |
| C05 | C02 | H021 | 111.4° | 110.1° |
| C05 | C02 | H022 | 111.4° | 110.1° |
| C02 | C05 | H051 | 113.6° | 110.2° |
| C40 | C41 | C42 | 59.7° | 60.0° |
| C41 | C40 | C42 | 60.6° | 60.0° |
| C41 | C40 | C43 | 120.0° | 117.5° |
| C40 | C41 | H412 | 120.0° | 117.5° |
| C40 | C41 | H411 | 120.1° | 117.5° |
| C41 | C42 | C40 | 59.7° | 60.0° |
| C42 | C41 | H412 | 120.0° | 117.5° |
| C42 | C41 | H411 | 120.1° | 117.5° |
| C41 | C42 | H421 | 120.0° | 117.5° |
| C41 | C42 | H422 | 120.1° | 117.5° |
| C34 | O58 | C59 | 113.5° | 117.1° |
| O58 | C34 | C33 | 121.8° | 119.5° |
| O58 | C59 | H591 | 109.5° | 109.5° |
| O58 | C59 | H593 | 109.5° | 109.5° |
| O58 | C59 | H592 | 109.5° | 109.5° |
| C34 | C33 | C29 | 120.0° | 120.8° |
| C34 | C33 | H331 | 120.0° | 119.6° |
| C06 | C05 | H051 | 109.2° | 110.2° |
| C05 | C06 | H061 | 112.6° | 109.8° |
| C05 | C06 | H062 | 112.6° | 109.8° |
| C47 | C23 | C22 | 108.9° | 109.5° |
| C47 | C23 | H232 | 109.6° | 109.4° |
| C47 | C23 | H231 | 109.6° | 109.4° |
| C23 | C47 | H472 | 109.6° | 109.5° |
| C23 | C47 | H471 | 109.6° | 109.5° |
| N26 | C27 | C29 | 116.1° | 120.9° |
| C27 | C29 | C33 | 117.7° | 119.8° |
| C27 | C29 | H291 | 121.1° | 120.1° |
| C42 | C40 | C43 | 118.5° | 117.5° |
| C40 | C42 | H421 | 120.0° | 117.5° |
| C40 | C42 | H422 | 120.0° | 117.5° |
| C40 | C43 | H431 | 109.5° | 109.4° |
| C40 | C43 | H432 | 109.5° | 109.5° |
| C40 | C43 | H433 | 109.5° | 109.4° |
| C23 | C22 | H222 | 109.6° | 109.4° |
| C23 | C22 | H221 | 109.6° | 109.4° |
| C22 | C23 | H232 | 109.6° | 109.4° |
| C22 | C23 | H231 | 109.6° | 109.5° |
| C33 | C29 | H291 | 121.1° | 120.1° |
| C29 | C33 | H331 | 120.0° | 119.6° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.4° | 110.2° |
| H061 | C06 | H062 | 109.5° | 109.8° |
| H142 | C14 | H141 | 109.5° | 115.6° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.5° | 115.5° |
| H421 | C42 | H422 | 109.5° | 115.6° |
| H431 | C43 | H432 | 109.5° | 109.4° |
| H431 | C43 | H433 | 109.4° | 109.6° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H462 | C46 | H461 | 109.5° | 109.4° |
| H472 | C47 | H471 | 109.5° | 109.5° |
| H492 | C49 | H493 | 109.5° | 109.5° |
| H492 | C49 | H491 | 109.5° | 109.5° |
| H493 | C49 | H491 | 109.5° | 109.5° |
| H503 | C50 | H502 | 109.4° | 109.5° |
| H503 | C50 | H501 | 109.5° | 109.5° |
| H502 | C50 | H501 | 109.5° | 109.5° |
| H591 | C59 | H593 | 109.4° | 109.5° |
| H591 | C59 | H592 | 109.4° | 109.5° |
| H593 | C59 | H592 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F55 | C51 | F57 | F56 | 118.1° | 120.0° |
| F55 | C51 | F57 | C48 | 120.6° | 120.1° |
| F55 | C51 | F56 | C48 | 115.5° | 120.0° |
| F55 | C51 | C48 | C50 | 56.0° | 180.0° |
| F55 | C51 | C48 | O20 | 62.4° | 60.0° |
| F55 | C51 | C48 | C49 | 178.1° | 60.0° |
| F57 | C51 | F56 | C48 | 122.3° | 120.0° |
| F57 | C51 | C48 | C50 | 67.2° | 59.9° |
| F57 | C51 | C48 | O20 | 174.4° | 180.0° |
| F57 | C51 | C48 | C49 | 58.7° | 60.0° |
| F56 | C51 | C48 | C50 | 169.9° | 60.0° |
| F56 | C51 | C48 | O20 | 51.5° | 60.0° |
| F56 | C51 | C48 | C49 | 64.2° | 180.0° |
| C51 | C48 | C50 | O20 | 112.0° | 120.1° |
| C51 | C48 | C50 | C49 | 126.5° | 120.0° |
| C51 | C48 | O20 | C49 | 119.9° | 120.0° |
| C51 | C48 | O20 | C19 | 174.1° | 179.0° |
| C51 | C48 | C49 | H492 | 180.0° | 55.3° |
| C51 | C48 | C49 | H493 | 60.0° | 64.6° |
| C51 | C48 | C49 | H491 | 60.0° | 175.3° |
| C51 | C48 | C50 | H503 | 180.0° | 180.0° |
| C51 | C48 | C50 | H502 | 60.0° | 59.9° |
| C51 | C48 | C50 | H501 | 60.0° | 60.1° |
| C13 | C14 | C11 | H142 | 109.8° | 107.5° |
| C13 | C14 | C11 | H141 | 109.9° | 107.5° |
| C14 | C13 | C11 | C44 | 105.0° | 108.6° |
| C14 | C13 | C11 | H131 | 103.3° | 107.3° |
| C14 | C13 | C44 | H131 | 133.1° | 146.6° |
| C13 | C14 | C11 | N10 | 106.4° | 105.7° |
| C13 | C14 | C11 | C12 | 104.0° | 107.7° |
| C14 | C13 | C44 | C45 | 169.7° | 173.6° |
| C13 | C14 | H142 | H141 | 144.0° | 145.6° |
| C14 | C13 | C44 | H441 | 10.3° | 6.3° |
| C14 | C11 | N10 | C12 | 147.3° | 147.5° |
| C14 | C11 | C12 | O36 | 22.2° | 93.9° |
| C14 | C11 | N10 | C04 | 127.9° | 167.1° |
| C14 | C11 | C12 | N35 | 157.5° | 86.0° |
| C11 | C14 | H142 | H141 | 144.0° | 145.7° |
| C14 | C11 | N10 | H101 | 52.1° | 12.8° |
| F53 | C32 | F54 | F52 | 125.2° | 119.9° |
| F53 | C32 | F54 | C25 | 112.0° | 120.0° |
| F53 | C32 | F52 | C25 | 119.3° | 120.0° |
| F53 | C32 | C25 | N30 | 0.4° | 30.1° |
| F53 | C32 | C25 | C24 | 179.1° | 150.0° |
| C50 | C48 | O20 | C49 | 124.3° | 119.9° |
| C50 | C48 | O20 | C19 | 58.3° | 61.0° |
| C50 | C48 | C49 | H492 | 56.3° | 175.3° |
| C50 | C48 | C49 | H493 | 63.7° | 55.4° |
| C50 | C48 | C49 | H491 | 176.3° | 64.7° |
| C48 | C50 | H503 | H502 | 120.0° | 120.0° |
| C48 | C50 | H503 | H501 | 120.0° | 119.9° |
| C48 | C50 | H502 | H501 | 120.0° | 120.0° |
| F54 | C32 | F52 | C25 | 120.3° | 120.0° |
| F54 | C32 | C25 | N30 | 112.8° | 150.1° |
| F54 | C32 | C25 | C24 | 66.0° | 30.0° |
| C48 | O20 | C19 | N17 | 176.8° | 177.1° |
| C48 | O20 | C19 | O21 | 1.5° | 3.0° |
| O20 | C48 | C49 | H492 | 67.6° | 64.7° |
| O20 | C48 | C49 | H493 | 172.4° | 175.4° |
| O20 | C48 | C49 | H491 | 52.4° | 55.3° |
| O20 | C48 | C50 | H503 | 68.0° | 60.0° |
| O20 | C48 | C50 | H502 | 52.0° | 180.0° |
| O20 | C48 | C50 | H501 | 172.0° | 60.0° |
| C49 | C48 | O20 | C19 | 66.0° | 59.0° |
| C48 | C49 | H492 | H493 | 120.0° | 119.9° |
| C48 | C49 | H492 | H491 | 120.0° | 120.0° |
| C48 | C49 | H493 | H491 | 120.0° | 120.1° |
| C49 | C48 | C50 | H503 | 53.5° | 60.0° |
| C49 | C48 | C50 | H502 | 173.5° | 60.0° |
| C49 | C48 | C50 | H501 | 66.5° | 179.9° |
| F52 | C32 | C25 | N30 | 125.4° | 89.9° |
| F52 | C32 | C25 | C24 | 55.8° | 90.0° |
| C32 | C25 | N30 | C24 | 178.7° | 179.9° |
| C32 | C25 | N30 | C28 | 178.9° | 180.0° |
| C32 | C25 | C24 | O07 | 0.9° | 0.2° |
| C32 | C25 | C24 | N26 | 178.1° | 180.0° |
| O20 | C19 | N17 | O21 | 178.3° | 179.9° |
| O20 | C19 | N17 | C15 | 168.3° | 175.0° |
| O20 | C19 | N17 | H171 | 11.7° | 5.0° |
| C11 | C13 | C44 | H131 | 151.7° | 144.7° |
| C13 | C11 | N10 | C12 | 140.7° | 144.1° |
| C11 | C13 | C44 | C45 | 115.1° | 104.9° |
| C13 | C11 | C12 | O36 | 40.9° | 25.0° |
| C13 | C11 | N10 | C04 | 55.9° | 124.5° |
| C13 | C11 | C12 | N35 | 139.4° | 154.9° |
| C11 | C13 | C44 | H441 | 64.9° | 75.0° |
| C13 | C11 | N10 | H101 | 124.1° | 55.6° |
| C44 | C13 | C11 | N10 | 137.5° | 142.6° |
| C44 | C13 | C11 | C12 | 5.4° | 0.7° |
| C13 | C44 | C45 | H441 | 180.0° | 179.9° |
| C13 | C44 | C45 | C46 | 6.1° | 0.2° |
| C44 | C13 | C14 | H142 | 14.9° | 0.8° |
| C44 | C13 | C14 | H141 | 125.4° | 145.8° |
| C13 | C44 | C45 | H451 | 174.0° | 179.8° |
| N10 | C11 | C12 | O36 | 175.1° | 118.6° |
| C11 | N10 | C04 | H101 | 180.0° | 179.9° |
| N10 | C11 | C12 | N35 | 4.6° | 61.5° |
| C11 | N10 | C04 | C01 | 169.0° | 171.8° |
| C11 | N10 | C04 | O09 | 6.8° | 8.1° |
| N10 | C11 | C13 | H131 | 14.2° | 1.5° |
| N10 | C11 | C14 | H142 | 143.8° | 146.8° |
| N10 | C11 | C14 | H141 | 3.5° | 1.8° |
| C11 | C12 | O36 | N35 | 179.7° | 179.9° |
| C12 | C11 | N10 | C04 | 84.8° | 19.6° |
| C11 | C12 | N35 | S37 | 179.4° | 174.9° |
| C12 | C11 | C13 | H131 | 157.1° | 144.7° |
| C12 | C11 | C14 | H142 | 5.8° | 0.2° |
| C12 | C11 | C14 | H141 | 146.1° | 144.8° |
| C12 | C11 | N10 | H101 | 95.2° | 160.3° |
| C11 | C12 | N35 | H351 | 0.6° | 5.1° |
| C44 | C45 | C46 | H451 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 129.8° | 171.8° |
| C45 | C44 | C13 | H131 | 36.6° | 39.9° |
| C44 | C45 | C46 | H462 | 9.5° | 51.7° |
| C44 | C45 | C46 | H461 | 109.8° | 68.2° |
| O36 | C12 | N35 | S37 | 0.8° | 5.2° |
| O36 | C12 | N35 | H351 | 179.2° | 174.8° |
| N10 | C04 | C01 | O09 | 175.6° | 179.9° |
| N10 | C04 | C01 | N03 | 132.0° | 124.6° |
| N10 | C04 | C01 | C02 | 111.8° | 117.3° |
| N10 | C04 | C01 | H011 | 14.5° | 3.9° |
| O16 | C08 | C15 | N17 | 59.6° | 128.7° |
| O16 | C08 | C15 | N03 | 178.3° | 180.0° |
| O16 | C08 | N03 | C01 | 1.8° | 1.4° |
| O16 | C08 | C15 | C18 | 59.1° | 8.6° |
| O16 | C08 | N03 | C06 | 179.8° | 178.8° |
| O16 | C08 | C15 | H151 | 177.7° | 111.4° |
| C12 | N35 | S37 | O38 | 56.2° | 51.1° |
| C12 | N35 | S37 | H351 | 180.0° | 180.0° |
| C12 | N35 | S37 | O39 | 64.2° | 178.9° |
| C12 | N35 | S37 | C40 | 178.6° | 65.0° |
| C25 | N30 | C28 | C31 | 179.6° | 179.9° |
| C25 | N30 | C28 | C27 | 0.7° | 0.0° |
| N30 | C25 | C24 | O07 | 179.6° | 179.7° |
| N30 | C25 | C24 | N26 | 0.6° | 0.0° |
| C28 | N30 | C25 | C24 | 0.2° | 0.1° |
| N30 | C28 | C31 | C27 | 179.0° | 179.9° |
| N30 | C28 | C31 | C34 | 179.7° | 180.0° |
| N30 | C28 | C27 | N26 | 0.5° | 0.0° |
| N30 | C28 | C27 | C29 | 179.3° | 180.0° |
| N30 | C28 | C31 | H311 | 0.3° | 0.0° |
| C19 | N17 | C15 | H171 | 180.0° | 179.9° |
| C19 | N17 | C15 | C08 | 83.2° | 158.8° |
| C19 | N17 | C15 | C18 | 158.5° | 81.1° |
| C19 | N17 | C15 | H151 | 38.5° | 38.9° |
| O21 | C19 | N17 | C15 | 13.4° | 4.9° |
| O21 | C19 | N17 | H171 | 166.6° | 175.0° |
| C25 | C24 | O07 | N26 | 179.1° | 179.8° |
| C25 | C24 | O07 | C05 | 161.4° | 179.7° |
| C25 | C24 | N26 | C27 | 0.8° | 0.0° |
| C45 | C46 | C47 | H462 | 120.3° | 120.1° |
| C45 | C46 | C47 | H461 | 120.4° | 120.1° |
| C45 | C46 | C47 | C23 | 173.0° | 166.3° |
| C46 | C45 | C44 | H441 | 173.9° | 179.9° |
| C45 | C46 | H462 | H461 | 118.9° | 119.9° |
| C45 | C46 | C47 | H472 | 53.1° | 46.3° |
| C45 | C46 | C47 | H471 | 67.1° | 73.7° |
| N17 | C15 | C08 | C18 | 118.6° | 120.0° |
| N17 | C15 | C08 | H151 | 122.7° | 119.9° |
| N17 | C15 | C08 | N03 | 122.1° | 51.4° |
| N17 | C15 | C18 | H151 | 121.0° | 120.0° |
| N17 | C15 | C18 | C22 | 178.9° | 175.3° |
| N17 | C15 | C18 | H181 | 60.8° | 64.7° |
| N17 | C15 | C18 | H182 | 58.5° | 55.2° |
| O38 | S37 | N35 | O39 | 120.4° | 127.8° |
| O38 | S37 | N35 | C40 | 125.2° | 116.1° |
| O38 | S37 | O39 | C40 | 124.3° | 131.6° |
| O38 | S37 | C40 | C41 | 23.5° | 0.2° |
| O38 | S37 | C40 | C42 | 44.3° | 68.4° |
| O38 | S37 | C40 | C43 | 171.6° | 146.0° |
| O38 | S37 | N35 | H351 | 123.8° | 128.9° |
| C15 | C08 | N03 | C01 | 176.6° | 178.5° |
| C08 | C15 | C18 | H151 | 118.6° | 120.0° |
| C15 | C08 | N03 | C06 | 1.9° | 1.2° |
| C08 | C15 | C18 | C22 | 58.5° | 55.3° |
| C08 | C15 | C18 | H181 | 178.8° | 175.3° |
| C08 | C15 | C18 | H182 | 61.9° | 64.8° |
| C08 | C15 | N17 | H171 | 96.7° | 21.2° |
| C08 | N03 | C01 | C04 | 45.5° | 42.5° |
| C08 | N03 | C01 | C06 | 178.7° | 179.8° |
| C08 | N03 | C01 | C02 | 172.0° | 161.8° |
| N03 | C08 | C15 | C18 | 119.3° | 171.4° |
| C08 | N03 | C06 | C05 | 164.9° | 160.4° |
| N03 | C08 | C15 | H151 | 0.6° | 68.6° |
| C08 | N03 | C01 | H011 | 71.2° | 78.4° |
| C08 | N03 | C06 | H061 | 47.1° | 40.9° |
| C08 | N03 | C06 | H062 | 77.2° | 80.0° |
| N35 | S37 | O39 | C40 | 112.7° | 111.7° |
| N35 | S37 | C40 | C41 | 100.9° | 111.4° |
| N35 | S37 | C40 | C42 | 168.6° | 180.0° |
| N35 | S37 | C40 | C43 | 47.3° | 34.4° |
| C04 | C01 | N03 | C02 | 126.5° | 119.4° |
| C04 | C01 | N03 | H011 | 116.7° | 120.8° |
| C04 | C01 | C02 | H011 | 127.2° | 121.3° |
| C04 | C01 | N03 | C06 | 133.2° | 137.3° |
| C04 | C01 | C02 | C05 | 146.9° | 128.3° |
| C04 | C01 | C02 | H021 | 28.1° | 9.2° |
| C04 | C01 | C02 | H022 | 94.4° | 112.6° |
| C01 | C04 | N10 | H101 | 11.0° | 8.3° |
| O09 | C04 | C01 | N03 | 43.6° | 55.3° |
| O09 | C04 | C01 | C02 | 72.6° | 62.7° |
| O09 | C04 | C01 | H011 | 161.1° | 176.1° |
| O09 | C04 | N10 | H101 | 173.2° | 171.8° |
| C46 | C47 | C23 | H472 | 119.9° | 120.0° |
| C46 | C47 | C23 | H471 | 119.9° | 120.0° |
| C46 | C47 | C23 | C22 | 65.2° | 78.2° |
| C46 | C47 | C23 | H232 | 54.7° | 161.9° |
| C46 | C47 | C23 | H231 | 174.9° | 41.9° |
| C47 | C46 | C45 | H451 | 50.2° | 8.2° |
| C47 | C46 | H462 | H461 | 118.9° | 119.9° |
| C46 | C47 | H472 | H471 | 120.2° | 120.0° |
| N03 | C01 | C02 | H011 | 118.9° | 119.8° |
| N03 | C01 | C02 | C05 | 32.9° | 9.3° |
| C01 | N03 | C06 | C05 | 16.4° | 19.4° |
| N03 | C01 | C02 | H021 | 85.9° | 109.8° |
| N03 | C01 | C02 | H022 | 151.7° | 128.5° |
| C01 | N03 | C06 | H061 | 134.2° | 138.9° |
| C01 | N03 | C06 | H062 | 101.5° | 100.2° |
| C02 | C01 | N03 | C06 | 6.7° | 18.0° |
| C01 | C02 | C05 | O07 | 66.4° | 121.3° |
| C01 | C02 | C05 | H021 | 118.8° | 119.1° |
| C01 | C02 | C05 | H022 | 118.8° | 119.2° |
| C01 | C02 | C05 | C06 | 44.7° | 2.2° |
| C01 | C02 | H021 | H022 | 123.5° | 121.7° |
| C01 | C02 | C05 | H051 | 165.6° | 116.9° |
| C28 | C31 | C34 | H311 | 180.0° | 179.9° |
| C28 | C31 | C34 | O58 | 179.3° | 180.0° |
| C28 | C31 | C34 | C33 | 0.7° | 0.1° |
| C31 | C28 | C27 | N26 | 179.3° | 180.0° |
| C31 | C28 | C27 | C29 | 0.4° | 0.0° |
| C34 | C31 | C28 | C27 | 0.7° | 0.1° |
| C31 | C34 | O58 | C33 | 180.0° | 179.9° |
| C31 | C34 | O58 | C59 | 126.7° | 180.0° |
| C31 | C34 | C33 | C29 | 0.3° | 0.0° |
| C31 | C34 | C33 | H331 | 179.7° | 180.0° |
| C28 | C27 | N26 | C24 | 0.3° | 0.0° |
| C28 | C27 | N26 | C29 | 179.8° | 180.0° |
| C28 | C27 | C29 | C33 | 0.0° | 0.0° |
| C28 | C27 | C29 | H291 | 180.0° | 179.9° |
| C27 | C28 | C31 | H311 | 179.3° | 180.0° |
| C15 | C18 | C22 | H181 | 120.3° | 120.0° |
| C15 | C18 | C22 | H182 | 120.3° | 120.0° |
| C15 | C18 | C22 | C23 | 170.9° | 144.9° |
| C15 | C18 | C22 | H222 | 51.1° | 25.0° |
| C15 | C18 | C22 | H221 | 69.2° | 95.1° |
| C15 | C18 | H181 | H182 | 119.0° | 119.9° |
| C18 | C15 | N17 | H171 | 21.5° | 99.0° |
| N03 | C06 | C05 | O07 | 78.9° | 132.1° |
| N03 | C06 | C05 | C02 | 40.0° | 13.0° |
| N03 | C06 | C05 | H061 | 117.8° | 119.6° |
| N03 | C06 | C05 | H062 | 117.8° | 119.6° |
| C06 | N03 | C01 | H011 | 110.1° | 101.8° |
| N03 | C06 | C05 | H051 | 163.7° | 106.2° |
| N03 | C06 | H061 | H062 | 126.0° | 120.9° |
| C24 | O07 | C05 | C02 | 86.6° | 145.9° |
| C24 | O07 | C05 | C06 | 158.5° | 97.5° |
| O07 | C24 | N26 | C27 | 179.8° | 179.8° |
| C24 | O07 | C05 | H051 | 42.6° | 24.2° |
| C05 | O07 | C24 | N26 | 17.7° | 0.0° |
| O07 | C05 | C02 | C06 | 111.1° | 119.1° |
| O07 | C05 | C02 | H051 | 128.0° | 121.7° |
| O07 | C05 | C06 | H051 | 117.4° | 121.8° |
| O07 | C05 | C02 | H021 | 174.8° | 119.5° |
| O07 | C05 | C02 | H022 | 52.4° | 2.2° |
| O07 | C05 | C06 | H061 | 38.9° | 108.3° |
| O07 | C05 | C06 | H062 | 163.2° | 12.5° |
| C24 | N26 | C27 | C29 | 179.9° | 180.0° |
| O39 | S37 | C40 | C41 | 144.2° | 136.9° |
| O39 | S37 | C40 | C42 | 76.5° | 68.4° |
| O39 | S37 | C40 | C43 | 67.7° | 77.3° |
| O39 | S37 | N35 | H351 | 115.8° | 1.1° |
| S37 | C40 | C41 | C42 | 105.4° | 107.4° |
| S37 | C40 | C41 | C43 | 146.7° | 145.1° |
| S37 | C40 | C42 | C43 | 143.1° | 145.0° |
| S37 | C40 | C41 | H412 | 4.0° | 0.1° |
| S37 | C40 | C41 | H411 | 145.2° | 145.0° |
| S37 | C40 | C42 | H421 | 2.9° | 144.9° |
| S37 | C40 | C42 | H422 | 144.0° | 0.0° |
| S37 | C40 | C43 | H431 | 180.0° | 154.3° |
| S37 | C40 | C43 | H432 | 60.0° | 34.4° |
| S37 | C40 | C43 | H433 | 60.0° | 85.6° |
| C40 | S37 | N35 | H351 | 1.4° | 115.0° |
| C18 | C22 | C23 | C47 | 112.4° | 163.7° |
| C18 | C22 | C23 | H222 | 119.9° | 120.0° |
| C18 | C22 | C23 | H221 | 119.9° | 120.0° |
| C22 | C18 | C15 | H151 | 60.1° | 64.7° |
| C18 | C22 | H222 | H221 | 120.3° | 120.1° |
| C22 | C18 | H181 | H182 | 119.0° | 120.0° |
| C18 | C22 | C23 | H232 | 7.5° | 76.4° |
| C18 | C22 | C23 | H231 | 127.7° | 43.6° |
| C02 | C05 | C06 | H051 | 123.7° | 119.1° |
| C05 | C02 | C01 | H011 | 86.0° | 110.4° |
| C05 | C02 | H021 | H022 | 123.6° | 121.6° |
| C02 | C05 | C06 | H061 | 157.8° | 132.6° |
| C02 | C05 | C06 | H062 | 77.8° | 106.6° |
| C40 | C41 | C42 | H412 | 109.4° | 107.5° |
| C40 | C41 | C42 | H411 | 109.4° | 107.5° |
| C41 | C40 | C42 | C43 | 110.3° | 107.5° |
| C40 | C41 | H412 | H411 | 144.9° | 145.6° |
| C40 | C41 | C42 | H421 | 109.4° | 107.4° |
| C40 | C41 | C42 | H422 | 109.4° | 107.5° |
| C41 | C40 | C43 | H431 | 33.4° | 8.5° |
| C41 | C40 | C43 | H432 | 86.6° | 111.4° |
| C41 | C40 | C43 | H433 | 153.3° | 128.6° |
| C42 | C41 | H412 | H411 | 144.9° | 145.7° |
| C41 | C42 | H421 | H422 | 144.9° | 145.7° |
| O58 | C34 | C33 | C29 | 179.7° | 179.9° |
| O58 | C34 | C31 | H311 | 0.7° | 0.1° |
| O58 | C34 | C33 | H331 | 0.3° | 0.1° |
| C34 | O58 | C59 | H591 | 180.0° | 60.0° |
| C34 | O58 | C59 | H593 | 60.0° | 60.0° |
| C34 | O58 | C59 | H592 | 60.0° | 180.0° |
| C59 | O58 | C34 | C33 | 53.3° | 0.1° |
| O58 | C59 | H591 | H593 | 120.0° | 120.0° |
| O58 | C59 | H591 | H592 | 120.0° | 120.1° |
| O58 | C59 | H593 | H592 | 120.0° | 120.0° |
| C34 | C33 | C29 | C27 | 0.0° | 0.0° |
| C34 | C33 | C29 | H331 | 180.0° | 180.0° |
| C34 | C33 | C29 | H291 | 179.9° | 179.9° |
| C33 | C34 | C31 | H311 | 179.3° | 180.0° |
| C06 | C05 | C02 | H021 | 74.1° | 121.3° |
| C06 | C05 | C02 | H022 | 163.4° | 117.0° |
| C05 | C06 | H061 | H062 | 126.0° | 120.9° |
| C47 | C23 | C22 | H232 | 119.9° | 120.0° |
| C47 | C23 | C22 | H231 | 119.9° | 120.0° |
| C47 | C23 | C22 | H222 | 7.4° | 43.7° |
| C47 | C23 | C22 | H221 | 127.7° | 76.3° |
| C47 | C23 | H232 | H231 | 120.2° | 119.9° |
| C23 | C47 | C46 | H462 | 66.6° | 46.3° |
| C23 | C47 | C46 | H461 | 52.7° | 73.6° |
| C23 | C47 | H472 | H471 | 120.2° | 120.0° |
| N26 | C27 | C29 | C33 | 179.7° | 180.0° |
| N26 | C27 | C29 | H291 | 0.2° | 0.1° |
| C27 | C29 | C33 | H291 | 180.0° | 179.9° |
| C27 | C29 | C33 | H331 | 180.0° | 180.0° |
| C40 | C42 | H421 | H422 | 144.8° | 145.7° |
| C42 | C40 | C43 | H431 | 37.2° | 60.1° |
| C42 | C40 | C43 | H432 | 157.3° | 180.0° |
| C42 | C40 | C43 | H433 | 82.7° | 60.0° |
| C43 | C40 | C41 | H412 | 142.7° | 145.0° |
| C43 | C40 | C41 | H411 | 1.5° | 0.1° |
| C43 | C40 | C42 | H421 | 140.3° | 0.0° |
| C43 | C40 | C42 | H422 | 0.9° | 145.0° |
| C40 | C43 | H431 | H432 | 120.0° | 119.9° |
| C40 | C43 | H431 | H433 | 120.0° | 120.0° |
| C40 | C43 | H432 | H433 | 120.0° | 120.0° |
| C23 | C22 | H222 | H221 | 120.3° | 119.9° |
| C23 | C22 | C18 | H181 | 68.7° | 95.1° |
| C23 | C22 | C18 | H182 | 50.6° | 24.9° |
| C22 | C23 | H232 | H231 | 120.3° | 120.0° |
| C22 | C23 | C47 | H472 | 174.9° | 41.8° |
| C22 | C23 | C47 | H471 | 54.7° | 161.9° |
| H131 | C13 | C14 | H142 | 147.8° | 145.1° |
| H131 | C13 | C14 | H141 | 7.5° | 0.2° |
| H131 | C13 | C44 | H441 | 143.4° | 140.2° |
| H151 | C15 | C18 | H181 | 60.2° | 55.3° |
| H151 | C15 | C18 | H182 | 179.5° | 175.2° |
| H151 | C15 | N17 | H171 | 141.5° | 141.1° |
| H222 | C22 | C18 | H181 | 171.4° | 145.0° |
| H222 | C22 | C18 | H182 | 69.3° | 95.1° |
| H222 | C22 | C23 | H232 | 127.3° | 163.6° |
| H222 | C22 | C23 | H231 | 112.5° | 76.4° |
| H221 | C22 | C18 | H181 | 51.2° | 24.9° |
| H221 | C22 | C18 | H182 | 170.5° | 144.9° |
| H221 | C22 | C23 | H232 | 112.4° | 43.7° |
| H221 | C22 | C23 | H231 | 7.8° | 163.7° |
| H011 | C01 | C02 | H021 | 155.3° | 130.4° |
| H011 | C01 | C02 | H022 | 32.8° | 8.7° |
| H021 | C02 | C05 | H051 | 46.8° | 2.2° |
| H022 | C02 | C05 | H051 | 75.6° | 123.9° |
| H051 | C05 | C06 | H061 | 78.5° | 13.4° |
| H051 | C05 | C06 | H062 | 45.8° | 134.2° |
| H232 | C23 | C47 | H472 | 65.2° | 78.1° |
| H232 | C23 | C47 | H471 | 174.7° | 41.9° |
| H231 | C23 | C47 | H472 | 55.0° | 161.9° |
| H231 | C23 | C47 | H471 | 65.2° | 78.0° |
| H291 | C29 | C33 | H331 | 0.1° | 0.1° |
| H412 | C41 | C42 | H421 | 0.0° | 145.0° |
| H412 | C41 | C42 | H422 | 141.2° | 0.0° |
| H411 | C41 | C42 | H421 | 141.2° | 0.0° |
| H411 | C41 | C42 | H422 | 0.0° | 145.0° |
| H431 | C43 | H432 | H433 | 120.0° | 120.1° |
| H441 | C44 | C45 | H451 | 6.0° | 0.1° |
| H451 | C45 | C46 | H462 | 170.5° | 128.2° |
| H451 | C45 | C46 | H461 | 70.1° | 111.9° |
| H462 | C46 | C47 | H472 | 173.4° | 73.7° |
| H462 | C46 | C47 | H471 | 53.3° | 166.3° |
| H461 | C46 | C47 | H472 | 67.3° | 166.4° |
| H461 | C46 | C47 | H471 | 172.6° | 46.4° |
| H492 | C49 | H493 | H491 | 120.0° | 120.0° |
| H503 | C50 | H502 | H501 | 120.0° | 120.0° |
| H591 | C59 | H593 | H592 | 120.0° | 120.0° |
