XT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C44 | doub | 1.31Å | 1.34Å | |
| C45 | C46 | sing | 1.51Å | 1.55Å | |
| C44 | C13 | sing | 1.51Å | 1.53Å | |
| C47 | C46 | sing | 1.53Å | 1.53Å | |
| C47 | C23 | sing | 1.53Å | 1.56Å | |
| O36 | C12 | doub | 1.21Å | 1.17Å | |
| O38 | S37 | doub | 1.42Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| O39 | S37 | doub | 1.42Å | 1.49Å | |
| C12 | C11 | sing | 1.50Å | 1.52Å | |
| C12 | N35 | sing | 1.35Å | 1.42Å | |
| S37 | N35 | sing | 1.66Å | 1.62Å | |
| S37 | C40 | sing | 1.81Å | 1.77Å | |
| C14 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | N10 | sing | 1.47Å | 1.43Å | |
| C22 | C18 | sing | 1.53Å | 1.55Å | |
| C42 | C40 | sing | 1.53Å | 1.53Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | C43 | sing | 1.53Å | 1.53Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| O09 | C04 | doub | 1.21Å | 1.19Å | |
| N10 | C04 | sing | 1.36Å | 1.45Å | |
| O16 | C08 | doub | 1.21Å | 1.20Å | |
| C04 | C01 | sing | 1.51Å | 1.58Å | |
| C15 | C08 | sing | 1.51Å | 1.52Å | |
| C15 | N17 | sing | 1.46Å | 1.41Å | |
| C08 | N03 | sing | 1.35Å | 1.48Å | |
| N17 | C19 | sing | 1.35Å | 1.45Å | |
| N03 | C01 | sing | 1.47Å | 1.63Å | |
| N03 | C06 | sing | 1.46Å | 1.34Å | |
| C01 | C02 | sing | 1.53Å | 1.30Å | |
| C02 | C05 | sing | 1.54Å | 1.55Å | |
| C06 | C05 | sing | 1.54Å | 1.54Å | |
| C19 | O20 | sing | 1.35Å | 1.42Å | |
| C19 | O21 | doub | 1.21Å | 1.20Å | |
| O20 | C48 | sing | 1.45Å | 1.42Å | |
| C05 | O07 | sing | 1.43Å | 1.35Å | |
| C49 | C48 | sing | 1.53Å | 1.55Å | |
| C48 | C50 | sing | 1.53Å | 1.54Å | |
| C48 | C51 | sing | 1.53Å | 1.54Å | |
| O07 | C24 | sing | 1.36Å | 1.40Å | |
| F54 | C32 | sing | 1.40Å | 1.35Å | |
| C24 | N26 | doub | 1.32Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.51Å | Aromatic |
| F53 | C32 | sing | 1.40Å | 1.34Å | |
| C32 | C25 | sing | 1.51Å | 1.50Å | |
| C32 | F52 | sing | 1.40Å | 1.35Å | |
| N26 | C27 | sing | 1.34Å | 1.45Å | Aromatic |
| C25 | N30 | doub | 1.31Å | 1.43Å | Aromatic |
| C27 | C29 | doub | 1.41Å | 1.54Å | Aromatic |
| C27 | C28 | sing | 1.42Å | 1.49Å | Aromatic |
| N30 | C28 | sing | 1.34Å | 1.46Å | Aromatic |
| C29 | C33 | sing | 1.36Å | 1.52Å | Aromatic |
| C28 | C31 | doub | 1.40Å | 1.54Å | Aromatic |
| C33 | C34 | doub | 1.40Å | 1.53Å | Aromatic |
| C31 | C34 | sing | 1.37Å | 1.51Å | Aromatic |
| C34 | O55 | sing | 1.36Å | 1.40Å | |
| O55 | C56 | sing | 1.43Å | 1.42Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | 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 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | 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 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | 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 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C49 | H493 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H503 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C56 | H561 | sing | 1.09Å | 1.10Å | |
| C56 | H563 | sing | 1.09Å | 1.10Å | |
| C56 | H562 | 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) |
| C44 | C45 | C46 | 123.2° | 119.4° |
| C45 | C44 | C13 | 124.7° | 119.3° |
| C45 | C44 | H441 | 117.7° | 120.2° |
| C44 | C45 | H451 | 118.4° | 120.2° |
| C45 | C46 | C47 | 110.8° | 109.7° |
| C46 | C45 | H451 | 118.4° | 120.3° |
| C45 | C46 | H462 | 109.1° | 109.4° |
| C45 | C46 | H461 | 109.1° | 109.4° |
| C44 | C13 | C14 | 120.9° | 118.4° |
| C44 | C13 | C11 | 130.1° | 117.2° |
| C44 | C13 | H131 | 112.2° | 115.4° |
| C13 | C44 | H441 | 117.7° | 120.5° |
| C46 | C47 | C23 | 111.7° | 109.5° |
| C47 | C46 | H462 | 109.1° | 109.4° |
| C47 | C46 | H461 | 109.2° | 109.4° |
| C46 | C47 | H472 | 108.9° | 109.4° |
| C46 | C47 | H471 | 108.9° | 109.5° |
| C47 | C23 | C22 | 111.4° | 109.5° |
| C47 | C23 | H231 | 109.0° | 109.5° |
| C47 | C23 | H232 | 109.0° | 109.4° |
| C23 | C47 | H472 | 108.9° | 109.4° |
| C23 | C47 | H471 | 108.9° | 109.5° |
| O36 | C12 | C11 | 124.3° | 120.0° |
| O36 | C12 | N35 | 124.0° | 120.0° |
| O38 | S37 | O39 | 111.9° | 121.0° |
| O38 | S37 | N35 | 110.4° | 104.3° |
| O38 | S37 | C40 | 105.2° | 110.6° |
| C23 | C22 | C18 | 108.4° | 109.5° |
| C23 | C22 | H221 | 109.8° | 109.5° |
| C23 | C22 | H222 | 109.7° | 109.5° |
| C22 | C23 | H231 | 109.0° | 109.5° |
| C22 | C23 | H232 | 109.0° | 109.4° |
| C14 | C13 | C11 | 58.7° | 60.0° |
| C13 | C14 | C11 | 60.9° | 60.1° |
| C14 | C13 | H131 | 112.2° | 117.4° |
| C13 | C14 | H141 | 119.8° | 117.5° |
| C13 | C14 | H142 | 119.9° | 117.5° |
| C13 | C11 | C12 | 112.7° | 117.8° |
| C13 | C11 | C14 | 60.3° | 60.0° |
| C13 | C11 | N10 | 119.7° | 116.3° |
| C11 | C13 | H131 | 112.0° | 117.4° |
| O39 | S37 | N35 | 113.3° | 104.3° |
| O39 | S37 | C40 | 109.6° | 110.5° |
| C11 | C12 | N35 | 111.7° | 120.0° |
| C12 | C11 | C14 | 109.7° | 118.0° |
| C12 | C11 | N10 | 118.5° | 115.5° |
| C12 | N35 | S37 | 114.3° | 120.0° |
| C12 | N35 | H351 | 122.9° | 120.0° |
| N35 | S37 | C40 | 105.9° | 104.4° |
| S37 | N35 | H351 | 122.8° | 120.0° |
| S37 | C40 | C42 | 113.2° | 117.6° |
| S37 | C40 | C43 | 114.2° | 115.5° |
| S37 | C40 | C41 | 115.9° | 117.5° |
| C14 | C11 | N10 | 122.6° | 118.1° |
| C11 | C14 | H141 | 119.8° | 117.5° |
| C11 | C14 | H142 | 119.8° | 117.5° |
| C11 | N10 | C04 | 122.1° | 116.0° |
| C11 | N10 | H101 | 118.9° | 122.0° |
| C22 | C18 | C15 | 111.0° | 109.5° |
| C18 | C22 | H221 | 109.7° | 109.5° |
| C18 | C22 | H222 | 109.7° | 109.4° |
| C22 | C18 | H181 | 109.1° | 109.5° |
| C22 | C18 | H182 | 109.1° | 109.4° |
| C40 | C42 | C41 | 59.6° | 60.0° |
| C42 | C40 | C43 | 121.5° | 117.5° |
| C42 | C40 | C41 | 60.4° | 60.0° |
| C40 | C42 | H421 | 120.1° | 117.6° |
| C40 | C42 | H422 | 120.1° | 117.5° |
| C42 | C41 | C40 | 60.0° | 60.0° |
| C42 | C41 | H411 | 120.0° | 117.5° |
| C42 | C41 | H412 | 120.0° | 117.5° |
| C41 | C42 | H421 | 120.1° | 117.5° |
| C41 | C42 | H422 | 120.1° | 117.5° |
| C43 | C40 | C41 | 121.2° | 117.5° |
| C40 | C43 | H433 | 109.5° | 109.5° |
| C40 | C43 | H432 | 109.5° | 109.5° |
| C40 | C43 | H431 | 109.5° | 109.5° |
| C40 | C41 | H411 | 120.0° | 117.4° |
| C40 | C41 | H412 | 120.0° | 117.5° |
| C18 | C15 | C08 | 107.2° | 109.6° |
| C18 | C15 | N17 | 111.4° | 109.4° |
| C18 | C15 | H151 | 109.9° | 109.4° |
| C15 | C18 | H181 | 109.1° | 109.5° |
| C15 | C18 | H182 | 109.1° | 109.4° |
| O09 | C04 | N10 | 117.5° | 120.1° |
| O09 | C04 | C01 | 128.4° | 120.2° |
| N10 | C04 | C01 | 114.1° | 119.7° |
| C04 | N10 | H101 | 118.9° | 122.0° |
| O16 | C08 | C15 | 121.2° | 119.6° |
| O16 | C08 | N03 | 121.0° | 119.7° |
| C04 | C01 | N03 | 98.5° | 109.0° |
| C04 | C01 | C02 | 116.0° | 110.1° |
| C04 | C01 | H011 | 111.1° | 110.0° |
| C08 | C15 | N17 | 106.6° | 109.5° |
| C15 | C08 | N03 | 117.8° | 120.6° |
| C08 | C15 | H151 | 109.9° | 109.5° |
| C15 | N17 | C19 | 120.7° | 120.0° |
| N17 | C15 | H151 | 111.6° | 109.4° |
| C15 | N17 | H171 | 119.7° | 120.0° |
| C08 | N03 | C01 | 124.3° | 125.3° |
| C08 | N03 | C06 | 127.7° | 125.7° |
| N17 | C19 | O20 | 107.4° | 120.0° |
| N17 | C19 | O21 | 126.3° | 120.0° |
| C19 | N17 | H171 | 119.7° | 120.0° |
| C01 | N03 | C06 | 107.9° | 109.0° |
| N03 | C01 | C02 | 103.2° | 107.8° |
| N03 | C01 | H011 | 110.3° | 109.7° |
| N03 | C06 | C05 | 101.6° | 107.5° |
| N03 | C06 | H062 | 111.4° | 109.8° |
| N03 | C06 | H061 | 111.4° | 109.9° |
| C01 | C02 | C05 | 101.8° | 106.2° |
| C02 | C01 | H011 | 115.8° | 110.2° |
| C01 | C02 | H021 | 111.4° | 110.1° |
| C01 | C02 | H022 | 111.3° | 110.1° |
| C02 | C05 | C06 | 98.9° | 105.9° |
| C02 | C05 | O07 | 112.7° | 110.2° |
| C05 | C02 | H021 | 111.4° | 110.2° |
| C05 | C02 | H022 | 111.3° | 110.1° |
| C02 | C05 | H051 | 110.8° | 110.2° |
| C06 | C05 | O07 | 108.1° | 110.2° |
| C06 | C05 | H051 | 111.0° | 110.2° |
| C05 | C06 | H062 | 111.4° | 109.9° |
| C05 | C06 | H061 | 111.4° | 109.9° |
| O20 | C19 | O21 | 126.2° | 120.0° |
| C19 | O20 | C48 | 118.6° | 117.0° |
| O20 | C48 | C49 | 104.3° | 109.5° |
| O20 | C48 | C50 | 108.0° | 109.5° |
| O20 | C48 | C51 | 113.2° | 109.5° |
| C05 | O07 | C24 | 114.4° | 117.0° |
| O07 | C05 | H051 | 114.2° | 110.2° |
| C49 | C48 | C50 | 110.4° | 109.4° |
| C49 | C48 | C51 | 111.9° | 109.4° |
| C48 | C49 | H491 | 109.5° | 109.5° |
| C48 | C49 | H492 | 109.5° | 109.5° |
| C48 | C49 | H493 | 109.4° | 109.5° |
| C50 | C48 | C51 | 108.9° | 109.5° |
| C48 | C50 | H501 | 109.5° | 109.5° |
| C48 | C50 | H502 | 109.4° | 109.5° |
| C48 | C50 | H503 | 109.5° | 109.5° |
| C48 | C51 | H511 | 109.5° | 109.5° |
| C48 | C51 | H513 | 109.5° | 109.5° |
| C48 | C51 | H512 | 109.5° | 109.4° |
| O07 | C24 | N26 | 120.2° | 119.7° |
| O07 | C24 | C25 | 116.6° | 119.7° |
| F54 | C32 | F53 | 108.2° | 109.5° |
| F54 | C32 | C25 | 109.1° | 109.5° |
| F54 | C32 | F52 | 109.8° | 109.4° |
| N26 | C24 | C25 | 123.1° | 120.5° |
| C24 | N26 | C27 | 116.7° | 119.7° |
| C24 | C25 | C32 | 119.6° | 119.7° |
| C24 | C25 | N30 | 120.6° | 120.6° |
| F53 | C32 | C25 | 111.2° | 109.5° |
| F53 | C32 | F52 | 112.2° | 109.5° |
| C25 | C32 | F52 | 106.4° | 109.4° |
| C32 | C25 | N30 | 119.8° | 119.7° |
| N26 | C27 | C29 | 119.0° | 121.0° |
| N26 | C27 | C28 | 120.8° | 119.6° |
| C25 | N30 | C28 | 116.5° | 119.9° |
| C29 | C27 | C28 | 120.2° | 119.4° |
| C27 | C29 | C33 | 119.1° | 119.8° |
| C27 | C29 | H291 | 120.4° | 120.1° |
| C27 | C28 | N30 | 122.2° | 119.7° |
| C27 | C28 | C31 | 120.6° | 119.4° |
| N30 | C28 | C31 | 117.2° | 121.0° |
| C29 | C33 | C34 | 120.7° | 120.9° |
| C33 | C29 | H291 | 120.4° | 120.0° |
| C29 | C33 | H331 | 119.7° | 119.6° |
| C28 | C31 | C34 | 120.0° | 119.7° |
| C28 | C31 | H311 | 120.0° | 120.2° |
| C33 | C34 | C31 | 119.4° | 120.8° |
| C33 | C34 | O55 | 121.4° | 119.6° |
| C34 | C33 | H331 | 119.7° | 119.5° |
| C31 | C34 | O55 | 119.3° | 119.5° |
| C34 | C31 | H311 | 120.0° | 120.2° |
| C34 | O55 | C56 | 114.6° | 116.9° |
| O55 | C56 | H561 | 109.5° | 109.5° |
| O55 | C56 | H563 | 109.5° | 109.5° |
| O55 | C56 | H562 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H021 | C02 | H022 | 109.5° | 110.1° |
| H062 | C06 | H061 | 109.5° | 109.9° |
| H141 | C14 | H142 | 109.5° | 115.6° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H411 | C41 | H412 | 109.5° | 115.6° |
| H421 | C42 | H422 | 109.5° | 115.5° |
| H433 | C43 | H432 | 109.5° | 109.5° |
| H433 | C43 | H431 | 109.5° | 109.5° |
| H432 | C43 | H431 | 109.4° | 109.5° |
| H462 | C46 | H461 | 109.5° | 109.4° |
| H472 | C47 | H471 | 109.5° | 109.5° |
| H491 | C49 | H492 | 109.5° | 109.4° |
| H491 | C49 | H493 | 109.5° | 109.5° |
| H492 | C49 | H493 | 109.5° | 109.4° |
| H501 | C50 | H502 | 109.5° | 109.5° |
| H501 | C50 | H503 | 109.5° | 109.5° |
| H502 | C50 | H503 | 109.5° | 109.4° |
| H511 | C51 | H513 | 109.4° | 109.5° |
| H511 | C51 | H512 | 109.5° | 109.5° |
| H513 | C51 | H512 | 109.5° | 109.4° |
| H561 | C56 | H563 | 109.4° | 109.5° |
| H561 | C56 | H562 | 109.4° | 109.5° |
| H563 | C56 | H562 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C44 | C45 | C46 | H451 | 180.0° | 179.9° |
| C45 | C44 | C13 | H441 | 180.0° | 179.8° |
| C44 | C45 | C46 | C47 | 124.6° | 172.1° |
| C45 | C44 | C13 | C14 | 169.8° | 173.4° |
| C45 | C44 | C13 | C11 | 116.9° | 104.7° |
| C45 | C44 | C13 | H131 | 33.9° | 40.0° |
| C44 | C45 | C46 | H462 | 4.4° | 52.0° |
| C44 | C45 | C46 | H461 | 115.2° | 67.9° |
| C46 | C45 | C44 | C13 | 6.1° | 0.2° |
| C45 | C46 | C47 | H462 | 120.2° | 120.0° |
| C45 | C46 | C47 | H461 | 120.2° | 120.1° |
| C45 | C46 | C47 | C23 | 175.2° | 166.3° |
| C46 | C45 | C44 | H441 | 173.9° | 180.0° |
| C45 | C46 | H462 | H461 | 119.4° | 119.9° |
| C45 | C46 | C47 | H472 | 54.8° | 46.3° |
| C45 | C46 | C47 | H471 | 64.5° | 73.7° |
| C44 | C13 | C14 | C11 | 121.0° | 106.7° |
| C44 | C13 | C14 | H131 | 135.9° | 145.9° |
| C44 | C13 | C11 | H131 | 150.8° | 144.0° |
| C44 | C13 | C11 | C12 | 5.3° | 0.8° |
| C44 | C13 | C11 | N10 | 141.2° | 142.6° |
| C44 | C13 | C14 | H141 | 11.3° | 0.8° |
| C44 | C13 | C14 | H142 | 129.3° | 145.8° |
| C13 | C44 | C45 | H451 | 173.9° | 179.7° |
| C46 | C47 | C23 | H472 | 120.3° | 120.0° |
| C46 | C47 | C23 | H471 | 120.3° | 120.0° |
| C46 | C47 | C23 | C22 | 68.1° | 77.9° |
| C46 | C47 | C23 | H231 | 52.2° | 162.0° |
| C46 | C47 | C23 | H232 | 171.7° | 42.1° |
| C47 | C46 | C45 | H451 | 55.4° | 7.8° |
| C47 | C46 | H462 | H461 | 119.4° | 119.9° |
| C46 | C47 | H472 | H471 | 119.0° | 120.0° |
| C47 | C23 | C22 | H231 | 120.3° | 120.1° |
| C47 | C23 | C22 | H232 | 120.3° | 119.9° |
| C47 | C23 | C22 | C18 | 104.1° | 163.7° |
| C47 | C23 | C22 | H221 | 136.0° | 43.7° |
| C47 | C23 | C22 | H222 | 15.7° | 76.3° |
| C47 | C23 | H231 | H232 | 119.1° | 119.9° |
| C23 | C47 | C46 | H462 | 64.7° | 46.2° |
| C23 | C47 | C46 | H461 | 55.0° | 73.7° |
| C23 | C47 | H472 | H471 | 118.9° | 120.0° |
| O36 | C12 | C11 | C13 | 35.4° | 25.4° |
| O36 | C12 | C11 | N35 | 178.9° | 179.9° |
| O36 | C12 | N35 | S37 | 3.7° | 2.6° |
| O36 | C12 | C11 | C14 | 29.8° | 94.2° |
| O36 | C12 | C11 | N10 | 177.6° | 118.3° |
| O36 | C12 | N35 | H351 | 176.2° | 177.5° |
| O38 | S37 | O39 | N35 | 125.7° | 116.8° |
| O38 | S37 | O39 | C40 | 116.2° | 131.5° |
| O38 | S37 | N35 | C12 | 60.7° | 51.0° |
| O38 | S37 | N35 | C40 | 113.4° | 116.1° |
| O38 | S37 | C40 | C42 | 82.8° | 137.1° |
| O38 | S37 | C40 | C43 | 61.9° | 77.2° |
| O38 | S37 | C40 | C41 | 149.9° | 68.5° |
| O38 | S37 | N35 | H351 | 119.3° | 128.9° |
| C23 | C22 | C18 | H221 | 119.9° | 120.1° |
| C23 | C22 | C18 | H222 | 119.9° | 120.0° |
| C23 | C22 | C18 | C15 | 172.8° | 145.0° |
| C23 | C22 | H221 | H222 | 120.5° | 120.0° |
| C23 | C22 | C18 | H181 | 52.5° | 95.0° |
| C23 | C22 | C18 | H182 | 67.0° | 25.0° |
| C22 | C23 | H231 | H232 | 119.1° | 120.0° |
| C22 | C23 | C47 | H472 | 171.6° | 42.1° |
| C22 | C23 | C47 | H471 | 52.3° | 162.1° |
| C14 | C13 | C11 | H131 | 103.3° | 107.4° |
| C13 | C14 | C11 | C12 | 105.6° | 107.7° |
| C13 | C14 | C11 | H141 | 109.7° | 107.5° |
| C13 | C14 | C11 | H142 | 109.7° | 107.5° |
| C14 | C13 | C11 | N10 | 112.9° | 108.7° |
| C13 | C14 | H141 | H142 | 144.3° | 145.6° |
| C14 | C13 | C44 | H441 | 10.2° | 6.4° |
| C13 | C11 | C12 | N10 | 147.0° | 143.7° |
| C13 | C11 | C12 | N35 | 145.7° | 154.5° |
| C13 | C11 | N10 | C04 | 64.1° | 124.8° |
| C11 | C13 | C44 | H441 | 63.1° | 75.2° |
| C13 | C11 | N10 | H101 | 115.9° | 55.2° |
| O39 | S37 | N35 | C12 | 65.7° | 178.9° |
| O39 | S37 | N35 | C40 | 120.2° | 116.0° |
| O39 | S37 | C40 | C42 | 37.6° | 0.3° |
| O39 | S37 | C40 | C43 | 177.7° | 146.0° |
| O39 | S37 | C40 | C41 | 29.5° | 68.3° |
| O39 | S37 | N35 | H351 | 114.3° | 1.0° |
| C11 | C12 | N35 | S37 | 177.4° | 177.5° |
| C12 | C11 | C14 | N10 | 146.2° | 146.6° |
| C12 | C11 | N10 | C04 | 80.6° | 19.4° |
| C12 | C11 | C13 | H131 | 156.2° | 144.7° |
| C12 | C11 | C14 | H141 | 4.2° | 0.2° |
| C12 | C11 | C14 | H142 | 144.7° | 144.8° |
| C12 | C11 | N10 | H101 | 99.4° | 160.6° |
| C11 | C12 | N35 | H351 | 2.6° | 2.4° |
| C12 | N35 | S37 | H351 | 180.0° | 179.9° |
| C12 | N35 | S37 | C40 | 174.1° | 65.1° |
| N35 | C12 | C11 | C14 | 149.1° | 85.7° |
| N35 | C12 | C11 | N10 | 1.3° | 61.8° |
| N35 | S37 | C40 | C42 | 160.2° | 111.3° |
| N35 | S37 | C40 | C43 | 55.1° | 34.5° |
| N35 | S37 | C40 | C41 | 93.1° | 179.9° |
| S37 | C40 | C42 | C43 | 141.8° | 145.0° |
| S37 | C40 | C42 | C41 | 107.6° | 107.5° |
| S37 | C40 | C43 | C41 | 146.3° | 145.7° |
| S37 | C40 | C41 | H411 | 147.4° | 0.0° |
| S37 | C40 | C41 | H412 | 6.3° | 144.9° |
| S37 | C40 | C42 | H421 | 143.0° | 145.0° |
| S37 | C40 | C42 | H422 | 1.8° | 0.0° |
| S37 | C40 | C43 | H433 | 180.0° | 85.6° |
| S37 | C40 | C43 | H432 | 60.0° | 34.4° |
| S37 | C40 | C43 | H431 | 60.0° | 154.3° |
| C40 | S37 | N35 | H351 | 5.9° | 115.0° |
| C14 | C11 | N10 | C04 | 136.0° | 166.8° |
| C11 | C14 | H141 | H142 | 144.2° | 145.7° |
| C14 | C11 | N10 | H101 | 44.0° | 13.1° |
| C11 | N10 | C04 | O09 | 7.7° | 8.1° |
| C11 | N10 | C04 | H101 | 180.0° | 180.0° |
| C11 | N10 | C04 | C01 | 173.0° | 171.9° |
| N10 | C11 | C13 | H131 | 9.6° | 1.3° |
| N10 | C11 | C14 | H141 | 142.0° | 146.8° |
| N10 | C11 | C14 | H142 | 1.5° | 1.8° |
| C22 | C18 | C15 | H181 | 120.2° | 120.1° |
| C22 | C18 | C15 | H182 | 120.2° | 119.9° |
| C22 | C18 | C15 | C08 | 63.4° | 55.5° |
| C22 | C18 | C15 | N17 | 179.7° | 175.6° |
| C22 | C18 | C15 | H151 | 56.0° | 64.5° |
| C18 | C22 | H221 | H222 | 120.5° | 119.9° |
| C22 | C18 | H181 | H182 | 119.3° | 119.9° |
| C18 | C22 | C23 | H231 | 16.2° | 76.2° |
| C18 | C22 | C23 | H232 | 135.6° | 43.8° |
| C40 | C42 | C41 | H421 | 109.3° | 107.5° |
| C40 | C42 | C41 | H422 | 109.3° | 107.5° |
| C42 | C40 | C43 | C41 | 72.2° | 68.6° |
| C40 | C42 | C41 | H411 | 109.5° | 107.4° |
| C40 | C42 | C41 | H412 | 109.5° | 107.5° |
| C40 | C42 | H421 | H422 | 144.9° | 145.7° |
| C42 | C40 | C43 | H433 | 38.5° | 128.6° |
| C42 | C40 | C43 | H432 | 158.5° | 111.4° |
| C42 | C40 | C43 | H431 | 81.5° | 8.6° |
| C42 | C41 | H411 | H412 | 144.7° | 145.8° |
| C41 | C42 | H421 | H422 | 145.0° | 145.6° |
| C43 | C40 | C41 | H411 | 1.5° | 145.0° |
| C43 | C40 | C41 | H412 | 139.5° | 0.1° |
| C43 | C40 | C42 | H421 | 1.2° | 0.0° |
| C43 | C40 | C42 | H422 | 140.1° | 145.1° |
| C40 | C43 | H433 | H432 | 120.0° | 120.0° |
| C40 | C43 | H433 | H431 | 120.0° | 120.0° |
| C40 | C43 | H432 | H431 | 120.0° | 120.0° |
| C40 | C41 | H411 | H412 | 144.8° | 145.6° |
| C41 | C40 | C43 | H433 | 33.7° | 60.0° |
| C41 | C40 | C43 | H432 | 86.3° | 180.0° |
| C41 | C40 | C43 | H431 | 153.7° | 60.0° |
| C18 | C15 | C08 | O16 | 58.4° | 8.4° |
| C18 | C15 | C08 | N17 | 119.4° | 120.0° |
| C18 | C15 | C08 | H151 | 119.4° | 120.0° |
| C18 | C15 | N17 | H151 | 123.3° | 119.9° |
| C18 | C15 | C08 | N03 | 120.1° | 171.6° |
| C18 | C15 | N17 | C19 | 161.3° | 87.5° |
| C15 | C18 | C22 | H221 | 67.4° | 24.9° |
| C15 | C18 | C22 | H222 | 52.9° | 95.0° |
| C15 | C18 | H181 | H182 | 119.3° | 120.0° |
| C18 | C15 | N17 | H171 | 18.7° | 92.5° |
| O09 | C04 | N10 | C01 | 179.3° | 180.0° |
| O09 | C04 | C01 | N03 | 52.3° | 55.5° |
| O09 | C04 | C01 | C02 | 57.0° | 62.6° |
| O09 | C04 | C01 | H011 | 168.0° | 175.7° |
| O09 | C04 | N10 | H101 | 172.3° | 171.9° |
| N10 | C04 | C01 | N03 | 128.5° | 124.6° |
| N10 | C04 | C01 | C02 | 122.2° | 117.3° |
| N10 | C04 | C01 | H011 | 12.7° | 4.3° |
| O16 | C08 | C15 | N03 | 178.5° | 180.0° |
| O16 | C08 | C15 | N17 | 61.0° | 128.4° |
| O16 | C08 | N03 | C01 | 4.5° | 1.5° |
| O16 | C08 | N03 | C06 | 180.0° | 178.6° |
| O16 | C08 | C15 | H151 | 177.8° | 111.6° |
| C04 | C01 | N03 | C08 | 45.1° | 42.9° |
| C04 | C01 | N03 | C02 | 119.4° | 119.5° |
| C04 | C01 | N03 | H011 | 116.3° | 120.5° |
| C04 | C01 | N03 | C06 | 131.2° | 137.0° |
| C04 | C01 | C02 | H011 | 132.8° | 121.5° |
| C04 | C01 | C02 | C05 | 144.7° | 127.1° |
| C04 | C01 | C02 | H021 | 25.9° | 7.9° |
| C04 | C01 | C02 | H022 | 96.6° | 113.7° |
| C01 | C04 | N10 | H101 | 7.0° | 8.1° |
| C08 | C15 | N17 | H151 | 120.1° | 120.0° |
| C08 | C15 | N17 | C19 | 82.1° | 152.3° |
| C15 | C08 | N03 | C01 | 174.1° | 178.5° |
| C15 | C08 | N03 | C06 | 1.5° | 1.3° |
| C08 | C15 | C18 | H181 | 56.8° | 175.6° |
| C08 | C15 | C18 | H182 | 176.3° | 64.4° |
| C08 | C15 | N17 | H171 | 97.9° | 27.6° |
| N17 | C15 | C08 | N03 | 120.5° | 51.6° |
| C15 | N17 | C19 | H171 | 180.0° | 180.0° |
| C15 | N17 | C19 | O20 | 173.7° | 175.7° |
| C15 | N17 | C19 | O21 | 4.2° | 4.4° |
| N17 | C15 | C18 | H181 | 59.5° | 64.3° |
| N17 | C15 | C18 | H182 | 60.0° | 55.7° |
| C08 | N03 | C01 | C06 | 176.3° | 179.8° |
| C08 | N03 | C01 | C02 | 164.4° | 162.4° |
| C08 | N03 | C06 | C05 | 162.9° | 160.3° |
| N03 | C08 | C15 | H151 | 0.7° | 68.4° |
| C08 | N03 | C01 | H011 | 71.2° | 77.6° |
| C08 | N03 | C06 | H062 | 44.2° | 40.8° |
| C08 | N03 | C06 | H061 | 78.4° | 80.2° |
| N17 | C19 | O20 | O21 | 177.9° | 179.9° |
| N17 | C19 | O20 | C48 | 177.8° | 175.3° |
| C19 | N17 | C15 | H151 | 38.0° | 32.4° |
| N03 | C01 | C02 | H011 | 120.7° | 119.7° |
| N03 | C01 | C02 | C05 | 38.2° | 8.3° |
| C01 | N03 | C06 | C05 | 21.0° | 19.5° |
| N03 | C01 | C02 | H021 | 80.6° | 110.9° |
| N03 | C01 | C02 | H022 | 156.9° | 127.5° |
| C01 | N03 | C06 | H062 | 139.7° | 139.1° |
| C01 | N03 | C06 | H061 | 97.7° | 100.0° |
| C06 | N03 | C01 | C02 | 11.8° | 17.5° |
| N03 | C06 | C05 | C02 | 42.4° | 13.8° |
| N03 | C06 | C05 | H062 | 118.7° | 119.5° |
| N03 | C06 | C05 | H061 | 118.7° | 119.5° |
| N03 | C06 | C05 | O07 | 75.1° | 132.9° |
| C06 | N03 | C01 | H011 | 112.5° | 102.6° |
| N03 | C06 | C05 | H051 | 158.9° | 105.4° |
| N03 | C06 | H062 | H061 | 123.6° | 120.9° |
| C01 | C02 | C05 | H021 | 118.8° | 119.2° |
| C01 | C02 | C05 | H022 | 118.7° | 119.2° |
| C01 | C02 | C05 | C06 | 51.9° | 3.2° |
| C01 | C02 | C05 | O07 | 62.1° | 122.3° |
| C01 | C02 | H021 | H022 | 123.6° | 121.6° |
| C01 | C02 | C05 | H051 | 168.5° | 115.9° |
| C02 | C05 | C06 | O07 | 117.5° | 119.1° |
| C02 | C05 | C06 | H051 | 116.5° | 119.1° |
| C02 | C05 | O07 | H051 | 127.7° | 121.8° |
| C02 | C05 | O07 | C24 | 86.9° | 152.2° |
| C05 | C02 | C01 | H011 | 82.5° | 111.3° |
| C05 | C02 | H021 | H022 | 123.5° | 121.6° |
| C02 | C05 | C06 | H062 | 161.1° | 133.3° |
| C02 | C05 | C06 | H061 | 76.3° | 105.8° |
| C06 | C05 | O07 | H051 | 124.1° | 121.8° |
| C06 | C05 | O07 | C24 | 164.8° | 91.3° |
| C06 | C05 | C02 | H021 | 66.9° | 122.5° |
| C06 | C05 | C02 | H022 | 170.6° | 115.9° |
| C05 | C06 | H062 | H061 | 123.7° | 121.0° |
| C19 | O20 | C48 | C49 | 178.9° | 178.4° |
| C19 | O20 | C48 | C50 | 61.4° | 58.4° |
| C19 | O20 | C48 | C51 | 59.3° | 61.6° |
| O20 | C19 | N17 | H171 | 6.3° | 4.4° |
| O21 | C19 | O20 | C48 | 4.2° | 4.7° |
| O21 | C19 | N17 | H171 | 175.8° | 175.6° |
| O20 | C48 | C49 | C50 | 115.8° | 120.0° |
| O20 | C48 | C49 | C51 | 122.7° | 120.1° |
| O20 | C48 | C50 | C51 | 123.3° | 120.1° |
| O20 | C48 | C49 | H491 | 180.0° | 59.9° |
| O20 | C48 | C49 | H492 | 60.0° | 60.0° |
| O20 | C48 | C49 | H493 | 60.0° | 180.0° |
| O20 | C48 | C50 | H501 | 180.0° | 59.5° |
| O20 | C48 | C50 | H502 | 60.0° | 60.5° |
| O20 | C48 | C50 | H503 | 60.0° | 179.5° |
| O20 | C48 | C51 | H511 | 180.0° | 180.0° |
| O20 | C48 | C51 | H513 | 60.0° | 59.9° |
| O20 | C48 | C51 | H512 | 60.0° | 60.0° |
| C05 | O07 | C24 | N26 | 18.4° | 0.0° |
| C05 | O07 | C24 | C25 | 159.6° | 179.7° |
| O07 | C05 | C02 | H021 | 179.1° | 118.4° |
| O07 | C05 | C02 | H022 | 56.6° | 3.2° |
| O07 | C05 | C06 | H062 | 43.6° | 107.6° |
| O07 | C05 | C06 | H061 | 166.2° | 13.3° |
| C49 | C48 | C50 | C51 | 123.2° | 119.9° |
| C48 | C49 | H491 | H492 | 120.0° | 120.0° |
| C48 | C49 | H491 | H493 | 120.0° | 120.1° |
| C48 | C49 | H492 | H493 | 120.0° | 120.0° |
| C49 | C48 | C50 | H501 | 66.6° | 179.5° |
| C49 | C48 | C50 | H502 | 53.4° | 59.5° |
| C49 | C48 | C50 | H503 | 173.4° | 60.5° |
| C49 | C48 | C51 | H511 | 62.5° | 60.0° |
| C49 | C48 | C51 | H513 | 177.5° | 60.1° |
| C49 | C48 | C51 | H512 | 57.5° | 180.0° |
| C50 | C48 | C49 | H491 | 64.2° | 60.1° |
| C50 | C48 | C49 | H492 | 175.8° | 180.0° |
| C50 | C48 | C49 | H493 | 55.8° | 60.0° |
| C48 | C50 | H501 | H502 | 120.0° | 120.0° |
| C48 | C50 | H501 | H503 | 120.0° | 120.0° |
| C48 | C50 | H502 | H503 | 120.0° | 120.0° |
| C50 | C48 | C51 | H511 | 59.8° | 59.9° |
| C50 | C48 | C51 | H513 | 60.2° | 180.0° |
| C50 | C48 | C51 | H512 | 179.8° | 60.1° |
| C51 | C48 | C49 | H491 | 57.3° | 180.0° |
| C51 | C48 | C49 | H492 | 62.7° | 60.0° |
| C51 | C48 | C49 | H493 | 177.3° | 60.0° |
| C51 | C48 | C50 | H501 | 56.7° | 60.6° |
| C51 | C48 | C50 | H502 | 176.7° | 179.4° |
| C51 | C48 | C50 | H503 | 63.4° | 59.4° |
| C48 | C51 | H511 | H513 | 120.0° | 120.1° |
| C48 | C51 | H511 | H512 | 120.0° | 120.0° |
| C48 | C51 | H513 | H512 | 120.0° | 119.9° |
| O07 | C24 | N26 | C25 | 177.8° | 179.7° |
| O07 | C24 | C25 | C32 | 0.3° | 0.3° |
| O07 | C24 | N26 | C27 | 179.4° | 179.7° |
| O07 | C24 | C25 | N30 | 179.5° | 179.7° |
| C24 | O07 | C05 | H051 | 40.8° | 30.5° |
| F54 | C32 | C25 | C24 | 63.4° | 30.0° |
| F54 | C32 | F53 | C25 | 119.8° | 120.0° |
| F54 | C32 | F53 | F52 | 121.2° | 120.0° |
| F54 | C32 | C25 | F52 | 118.3° | 119.9° |
| F54 | C32 | C25 | N30 | 117.4° | 150.0° |
| N26 | C24 | C25 | C32 | 178.2° | 180.0° |
| N26 | C24 | C25 | N30 | 2.6° | 0.0° |
| C24 | N26 | C27 | C29 | 179.4° | 179.9° |
| C24 | N26 | C27 | C28 | 1.1° | 0.0° |
| C24 | C25 | C32 | F53 | 55.8° | 150.0° |
| C24 | C25 | C32 | N30 | 179.2° | 180.0° |
| C24 | C25 | C32 | F52 | 178.3° | 90.0° |
| C25 | C24 | N26 | C27 | 1.5° | 0.0° |
| C24 | C25 | N30 | C28 | 0.8° | 0.0° |
| F53 | C32 | C25 | F52 | 122.5° | 120.0° |
| F53 | C32 | C25 | N30 | 123.4° | 30.0° |
| C32 | C25 | N30 | C28 | 180.0° | 180.0° |
| F52 | C32 | C25 | N30 | 0.9° | 90.0° |
| N26 | C27 | C29 | C28 | 178.3° | 179.9° |
| N26 | C27 | C28 | N30 | 2.9° | 0.0° |
| N26 | C27 | C29 | C33 | 179.1° | 179.9° |
| N26 | C27 | C28 | C31 | 179.4° | 179.9° |
| N26 | C27 | C29 | H291 | 0.9° | 0.1° |
| C25 | N30 | C28 | C27 | 1.8° | 0.0° |
| C25 | N30 | C28 | C31 | 178.4° | 179.9° |
| C29 | C27 | C28 | N30 | 178.9° | 179.9° |
| C27 | C29 | C33 | H291 | 180.0° | 180.0° |
| C29 | C27 | C28 | C31 | 2.4° | 0.0° |
| C27 | C29 | C33 | C34 | 0.2° | 0.0° |
| C27 | C29 | C33 | H331 | 179.8° | 180.0° |
| C27 | C28 | N30 | C31 | 176.6° | 179.9° |
| C28 | C27 | C29 | C33 | 0.9° | 0.0° |
| C27 | C28 | C31 | C34 | 2.8° | 0.0° |
| C28 | C27 | C29 | H291 | 179.2° | 180.0° |
| C27 | C28 | C31 | H311 | 177.2° | 180.0° |
| N30 | C28 | C31 | C34 | 179.5° | 179.9° |
| N30 | C28 | C31 | H311 | 0.6° | 0.1° |
| C29 | C33 | C34 | H331 | 180.0° | 180.0° |
| C29 | C33 | C34 | C31 | 0.2° | 0.0° |
| C29 | C33 | C34 | O55 | 179.7° | 180.0° |
| C28 | C31 | C34 | C33 | 1.7° | 0.0° |
| C28 | C31 | C34 | H311 | 180.0° | 180.0° |
| C28 | C31 | C34 | O55 | 178.2° | 180.0° |
| C33 | C34 | C31 | O55 | 179.9° | 180.0° |
| C33 | C34 | O55 | C56 | 39.9° | 0.0° |
| C34 | C33 | C29 | H291 | 179.8° | 180.0° |
| C33 | C34 | C31 | H311 | 178.3° | 180.0° |
| C31 | C34 | O55 | C56 | 140.0° | 180.0° |
| C31 | C34 | C33 | H331 | 179.8° | 180.0° |
| O55 | C34 | C31 | H311 | 1.8° | 0.0° |
| O55 | C34 | C33 | H331 | 0.3° | 0.0° |
| C34 | O55 | C56 | H561 | 180.0° | 60.1° |
| C34 | O55 | C56 | H563 | 60.0° | 60.0° |
| C34 | O55 | C56 | H562 | 60.0° | 180.0° |
| O55 | C56 | H561 | H563 | 120.0° | 120.1° |
| O55 | C56 | H561 | H562 | 120.0° | 120.0° |
| O55 | C56 | H563 | H562 | 120.0° | 120.0° |
| H131 | C13 | C14 | H141 | 147.2° | 145.1° |
| H131 | C13 | C14 | H142 | 6.6° | 0.2° |
| H131 | C13 | C44 | H441 | 146.1° | 140.2° |
| H151 | C15 | C18 | H181 | 176.3° | 55.6° |
| H151 | C15 | C18 | H182 | 64.2° | 175.6° |
| H151 | C15 | N17 | H171 | 142.0° | 147.6° |
| H221 | C22 | C18 | H181 | 172.4° | 145.0° |
| H221 | C22 | C18 | H182 | 52.8° | 95.1° |
| H221 | C22 | C23 | H231 | 103.7° | 163.7° |
| H221 | C22 | C23 | H232 | 15.7° | 76.3° |
| H222 | C22 | C18 | H181 | 67.3° | 25.0° |
| H222 | C22 | C18 | H182 | 173.1° | 145.0° |
| H222 | C22 | C23 | H231 | 136.0° | 43.8° |
| H222 | C22 | C23 | H232 | 104.5° | 163.8° |
| H011 | C01 | C02 | H021 | 158.7° | 129.4° |
| H011 | C01 | C02 | H022 | 36.2° | 7.8° |
| H021 | C02 | C05 | H051 | 49.7° | 3.3° |
| H022 | C02 | C05 | H051 | 72.8° | 124.9° |
| H051 | C05 | C06 | H062 | 82.4° | 14.1° |
| H051 | C05 | C06 | H061 | 40.1° | 135.1° |
| H231 | C23 | C47 | H472 | 68.1° | 78.0° |
| H231 | C23 | C47 | H471 | 172.6° | 42.0° |
| H232 | C23 | C47 | H472 | 51.3° | 162.0° |
| H232 | C23 | C47 | H471 | 68.0° | 77.9° |
| H291 | C29 | C33 | H331 | 0.3° | 0.0° |
| H411 | C41 | C42 | H421 | 0.1° | 145.0° |
| H411 | C41 | C42 | H422 | 141.2° | 0.1° |
| H412 | C41 | C42 | H421 | 141.2° | 0.1° |
| H412 | C41 | C42 | H422 | 0.1° | 145.0° |
| H433 | C43 | H432 | H431 | 120.0° | 120.0° |
| H441 | C44 | C45 | H451 | 6.1° | 0.1° |
| H451 | C45 | C46 | H462 | 175.6° | 127.9° |
| H451 | C45 | C46 | H461 | 64.8° | 112.2° |
| H462 | C46 | C47 | H472 | 175.0° | 73.7° |
| H462 | C46 | C47 | H471 | 55.7° | 166.3° |
| H461 | C46 | C47 | H472 | 65.4° | 166.4° |
| H461 | C46 | C47 | H471 | 175.3° | 46.4° |
| H491 | C49 | H492 | H493 | 120.0° | 120.0° |
| H501 | C50 | H502 | H503 | 120.0° | 120.0° |
| H511 | C51 | H513 | H512 | 120.0° | 120.0° |
| H561 | C56 | H563 | H562 | 119.9° | 120.0° |
