ZKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F54 | C51 | sing | 1.37Å | 1.37Å | |
| F52 | C51 | sing | 1.36Å | 1.36Å | |
| C51 | F53 | sing | 1.38Å | 1.38Å | |
| C51 | C17 | sing | 1.51Å | 1.51Å | |
| C49 | C44 | sing | 1.51Å | 1.51Å | |
| C49 | C09 | sing | 1.53Å | 1.53Å | |
| C55 | C17 | sing | 1.53Å | 1.53Å | |
| C33 | C26 | sing | 1.50Å | 1.50Å | |
| C17 | O15 | sing | 1.39Å | 1.39Å | |
| O15 | C14 | sing | 1.41Å | 1.41Å | |
| N25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| N25 | C24 | sing | 1.42Å | 1.42Å | Aromatic |
| C44 | C09 | sing | 1.58Å | 1.58Å | |
| C44 | C45 | sing | 1.52Å | 1.52Å | |
| C09 | N08 | sing | 1.44Å | 1.44Å | |
| C09 | C34 | sing | 1.46Å | 1.46Å | |
| C26 | C21 | sing | 1.49Å | 1.49Å | Aromatic |
| O36 | C34 | doub | 1.21Å | 1.21Å | |
| C45 | C46 | doub | 1.34Å | 1.34Å | |
| N08 | C06 | sing | 1.41Å | 1.41Å | |
| O12 | C10 | doub | 1.22Å | 1.22Å | |
| C30 | C24 | doub | 1.51Å | 1.51Å | Aromatic |
| C30 | C29 | sing | 1.49Å | 1.49Å | Aromatic |
| C34 | N35 | sing | 1.39Å | 1.39Å | |
| C14 | N13 | sing | 1.42Å | 1.42Å | |
| C14 | O16 | doub | 1.19Å | 1.19Å | |
| C24 | C23 | sing | 1.48Å | 1.48Å | Aromatic |
| C46 | C47 | sing | 1.52Å | 1.52Å | |
| N13 | C11 | sing | 1.41Å | 1.41Å | |
| O38 | S37 | doub | 1.49Å | 1.49Å | |
| C10 | N05 | sing | 1.49Å | 1.49Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C21 | O20 | sing | 1.36Å | 1.36Å | |
| C21 | N22 | doub | 1.42Å | 1.42Å | Aromatic |
| C47 | C48 | sing | 1.55Å | 1.55Å | |
| N35 | S37 | sing | 1.63Å | 1.63Å | |
| C01 | C06 | sing | 1.53Å | 1.53Å | |
| C01 | N05 | sing | 1.41Å | 1.41Å | |
| C01 | C02 | sing | 1.52Å | 1.52Å | |
| C06 | O07 | doub | 1.20Å | 1.20Å | |
| C29 | C28 | doub | 1.49Å | 1.49Å | Aromatic |
| O20 | C03 | sing | 1.47Å | 1.47Å | |
| N05 | C04 | sing | 1.62Å | 1.62Å | |
| C11 | C18 | sing | 1.54Å | 1.54Å | |
| C23 | N22 | sing | 1.43Å | 1.43Å | Aromatic |
| C23 | C27 | doub | 1.49Å | 1.49Å | Aromatic |
| S37 | O39 | doub | 1.48Å | 1.48Å | |
| S37 | C40 | sing | 1.78Å | 1.78Å | |
| C18 | C19 | sing | 1.57Å | 1.57Å | |
| C02 | C03 | sing | 1.57Å | 1.57Å | |
| C03 | C04 | sing | 1.37Å | 1.37Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | Aromatic |
| C28 | O31 | sing | 1.37Å | 1.37Å | |
| C42 | C40 | sing | 1.51Å | 1.51Å | |
| C42 | C41 | sing | 1.52Å | 1.52Å | |
| C48 | C50 | sing | 1.55Å | 1.55Å | |
| C40 | C41 | sing | 1.51Å | 1.51Å | |
| C40 | C43 | sing | 1.56Å | 1.56Å | |
| C19 | C50 | sing | 1.56Å | 1.56Å | |
| O31 | C32 | sing | 1.39Å | 1.39Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C01 | H011 | sing | 1.10Å | 1.10Å | |
| C02 | H022 | sing | 1.10Å | 1.10Å | |
| C02 | H021 | sing | 1.10Å | 1.10Å | |
| C03 | H031 | sing | 1.10Å | 1.10Å | |
| C04 | H041 | sing | 1.10Å | 1.10Å | |
| C04 | H042 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.10Å | 1.10Å | |
| C32 | H323 | sing | 1.10Å | 1.10Å | |
| C32 | H322 | sing | 1.10Å | 1.10Å | |
| C33 | H331 | sing | 1.10Å | 1.10Å | |
| C33 | H332 | sing | 1.10Å | 1.10Å | |
| C33 | H333 | sing | 1.10Å | 1.10Å | |
| C41 | H412 | sing | 1.10Å | 1.10Å | |
| C41 | H411 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.10Å | 1.10Å | |
| C42 | H422 | sing | 1.10Å | 1.10Å | |
| C43 | H431 | sing | 1.10Å | 1.10Å | |
| C43 | H432 | sing | 1.10Å | 1.10Å | |
| C43 | H433 | sing | 1.10Å | 1.10Å | |
| C44 | H441 | sing | 1.10Å | 1.10Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| C47 | H472 | sing | 1.10Å | 1.10Å | |
| C47 | H471 | sing | 1.10Å | 1.10Å | |
| C48 | H482 | sing | 1.10Å | 1.10Å | |
| C48 | H481 | sing | 1.10Å | 1.10Å | |
| C49 | H492 | sing | 1.10Å | 1.10Å | |
| C49 | H491 | sing | 1.10Å | 1.10Å | |
| C50 | H502 | sing | 1.10Å | 1.10Å | |
| C50 | H501 | sing | 1.10Å | 1.10Å | |
| C55 | H551 | sing | 1.10Å | 1.10Å | |
| C55 | H553 | sing | 1.10Å | 1.10Å | |
| C55 | H552 | sing | 1.10Å | 1.10Å | |
| N08 | H081 | sing | 1.00Å | 1.00Å | |
| N13 | H131 | sing | 1.00Å | 1.00Å | |
| N35 | H351 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F54 | C51 | F52 | 107.2° | 107.2° |
| F54 | C51 | F53 | 107.6° | 107.6° |
| F54 | C51 | C17 | 108.2° | 108.2° |
| F52 | C51 | F53 | 115.2° | 115.2° |
| F52 | C51 | C17 | 109.7° | 109.7° |
| F53 | C51 | C17 | 108.7° | 108.7° |
| C51 | C17 | C55 | 111.1° | 111.1° |
| C51 | C17 | O15 | 102.8° | 102.8° |
| C51 | C17 | H171 | 111.0° | 111.0° |
| C44 | C49 | C09 | 62.2° | 62.2° |
| C49 | C44 | C09 | 59.5° | 59.5° |
| C49 | C44 | C45 | 124.4° | 124.4° |
| C49 | C44 | H441 | 111.7° | 111.7° |
| C44 | C49 | H492 | 119.6° | 119.6° |
| C44 | C49 | H491 | 119.6° | 119.6° |
| C49 | C09 | C44 | 58.3° | 58.3° |
| C49 | C09 | N08 | 117.2° | 117.2° |
| C49 | C09 | C34 | 111.7° | 111.7° |
| C09 | C49 | H492 | 119.6° | 119.6° |
| C09 | C49 | H491 | 119.6° | 119.6° |
| C55 | C17 | O15 | 108.2° | 108.2° |
| C55 | C17 | H171 | 110.7° | 110.7° |
| C17 | C55 | H551 | 109.5° | 109.5° |
| C17 | C55 | H553 | 109.5° | 109.5° |
| C17 | C55 | H552 | 109.5° | 109.5° |
| C33 | C26 | N25 | 118.5° | 118.5° |
| C33 | C26 | C21 | 121.7° | 121.7° |
| C26 | C33 | H331 | 109.5° | 109.5° |
| C26 | C33 | H332 | 109.5° | 109.5° |
| C26 | C33 | H333 | 109.5° | 109.5° |
| C17 | O15 | C14 | 117.9° | 117.9° |
| O15 | C17 | H171 | 112.8° | 112.8° |
| O15 | C14 | N13 | 108.5° | 108.5° |
| O15 | C14 | O16 | 126.4° | 126.4° |
| C26 | N25 | C24 | 115.0° | 115.0° |
| N25 | C26 | C21 | 119.8° | 119.8° |
| N25 | C24 | C30 | 114.4° | 114.4° |
| N25 | C24 | C23 | 125.2° | 125.2° |
| C09 | C44 | C45 | 129.3° | 129.3° |
| C44 | C09 | N08 | 116.5° | 116.5° |
| C44 | C09 | C34 | 111.3° | 111.3° |
| C09 | C44 | H441 | 110.8° | 110.8° |
| C44 | C45 | C46 | 125.8° | 125.8° |
| C45 | C44 | H441 | 111.6° | 111.6° |
| C44 | C45 | H451 | 117.1° | 117.1° |
| N08 | C09 | C34 | 124.0° | 124.0° |
| C09 | N08 | C06 | 120.8° | 120.8° |
| C09 | N08 | H081 | 119.6° | 119.6° |
| C09 | C34 | O36 | 125.7° | 125.7° |
| C09 | C34 | N35 | 106.3° | 106.3° |
| C26 | C21 | O20 | 112.7° | 112.7° |
| C26 | C21 | N22 | 126.7° | 126.7° |
| O36 | C34 | N35 | 128.1° | 128.1° |
| C45 | C46 | C47 | 121.2° | 121.2° |
| C46 | C45 | H451 | 117.1° | 117.1° |
| C45 | C46 | H461 | 119.4° | 119.4° |
| N08 | C06 | C01 | 113.0° | 113.0° |
| N08 | C06 | O07 | 122.5° | 122.5° |
| C06 | N08 | H081 | 119.6° | 119.6° |
| O12 | C10 | N05 | 116.6° | 116.6° |
| O12 | C10 | C11 | 121.7° | 121.7° |
| C24 | C30 | C29 | 116.3° | 116.3° |
| C30 | C24 | C23 | 120.3° | 120.3° |
| C24 | C30 | H301 | 121.9° | 121.9° |
| C30 | C29 | C28 | 122.9° | 122.9° |
| C30 | C29 | H291 | 118.5° | 118.6° |
| C29 | C30 | H301 | 121.9° | 121.9° |
| C34 | N35 | S37 | 112.4° | 112.4° |
| C34 | N35 | H351 | 123.8° | 123.8° |
| N13 | C14 | O16 | 125.0° | 125.0° |
| C14 | N13 | C11 | 116.6° | 116.6° |
| C14 | N13 | H131 | 121.7° | 121.7° |
| C24 | C23 | N22 | 120.7° | 120.7° |
| C24 | C23 | C27 | 124.8° | 124.8° |
| C46 | C47 | C48 | 103.2° | 103.2° |
| C47 | C46 | H461 | 119.4° | 119.4° |
| C46 | C47 | H472 | 111.0° | 111.1° |
| C46 | C47 | H471 | 111.0° | 111.0° |
| N13 | C11 | C10 | 113.5° | 113.5° |
| N13 | C11 | C18 | 105.1° | 105.1° |
| N13 | C11 | H111 | 111.9° | 111.9° |
| C11 | N13 | H131 | 121.7° | 121.7° |
| O38 | S37 | N35 | 113.3° | 113.3° |
| O38 | S37 | O39 | 114.8° | 114.8° |
| O38 | S37 | C40 | 110.8° | 110.8° |
| N05 | C10 | C11 | 121.6° | 121.6° |
| C10 | N05 | C01 | 132.0° | 132.0° |
| C10 | N05 | C04 | 119.4° | 119.4° |
| C10 | C11 | C18 | 106.4° | 106.4° |
| C10 | C11 | H111 | 109.8° | 109.8° |
| O20 | C21 | N22 | 120.6° | 120.6° |
| C21 | O20 | C03 | 115.8° | 115.8° |
| C21 | N22 | C23 | 112.5° | 112.5° |
| C47 | C48 | C50 | 113.4° | 113.4° |
| C48 | C47 | H472 | 111.0° | 111.0° |
| C48 | C47 | H471 | 111.0° | 111.0° |
| C47 | C48 | H482 | 108.5° | 108.5° |
| C47 | C48 | H481 | 108.5° | 108.5° |
| N35 | S37 | O39 | 106.4° | 106.4° |
| N35 | S37 | C40 | 105.4° | 105.4° |
| S37 | N35 | H351 | 123.8° | 123.8° |
| C06 | C01 | N05 | 99.7° | 99.7° |
| C06 | C01 | C02 | 117.4° | 117.4° |
| C01 | C06 | O07 | 124.5° | 124.5° |
| C06 | C01 | H011 | 110.8° | 110.8° |
| N05 | C01 | C02 | 104.8° | 104.8° |
| C01 | N05 | C04 | 108.5° | 108.5° |
| N05 | C01 | H011 | 112.7° | 112.6° |
| C01 | C02 | C03 | 98.2° | 98.2° |
| C02 | C01 | H011 | 110.9° | 110.9° |
| C01 | C02 | H022 | 112.2° | 112.2° |
| C01 | C02 | H021 | 112.2° | 112.2° |
| C29 | C28 | C27 | 121.2° | 121.2° |
| C29 | C28 | O31 | 117.9° | 117.9° |
| C28 | C29 | H291 | 118.5° | 118.5° |
| O20 | C03 | C02 | 109.3° | 109.3° |
| O20 | C03 | C04 | 108.7° | 108.7° |
| O20 | C03 | H031 | 111.2° | 111.2° |
| N05 | C04 | C03 | 98.7° | 98.7° |
| N05 | C04 | H041 | 112.1° | 112.1° |
| N05 | C04 | H042 | 112.1° | 112.1° |
| C11 | C18 | C19 | 114.0° | 114.0° |
| C18 | C11 | H111 | 109.8° | 109.8° |
| C11 | C18 | H181 | 108.4° | 108.4° |
| C11 | C18 | H182 | 108.3° | 108.3° |
| N22 | C23 | C27 | 114.4° | 114.4° |
| C23 | C27 | C28 | 114.4° | 114.4° |
| C23 | C27 | H271 | 122.8° | 122.8° |
| O39 | S37 | C40 | 105.3° | 105.3° |
| S37 | C40 | C42 | 113.6° | 113.6° |
| S37 | C40 | C41 | 111.6° | 111.6° |
| S37 | C40 | C43 | 116.8° | 116.8° |
| C18 | C19 | C50 | 112.1° | 112.1° |
| C19 | C18 | H181 | 108.3° | 108.3° |
| C19 | C18 | H182 | 108.3° | 108.4° |
| C18 | C19 | H192 | 108.8° | 108.8° |
| C18 | C19 | H191 | 108.8° | 108.8° |
| C02 | C03 | C04 | 104.8° | 104.8° |
| C03 | C02 | H022 | 112.2° | 112.2° |
| C03 | C02 | H021 | 112.2° | 112.2° |
| C02 | C03 | H031 | 109.8° | 109.8° |
| C04 | C03 | H031 | 112.8° | 112.8° |
| C03 | C04 | H041 | 112.1° | 112.1° |
| C03 | C04 | H042 | 112.1° | 112.1° |
| C27 | C28 | O31 | 120.9° | 120.9° |
| C28 | C27 | H271 | 122.8° | 122.8° |
| C28 | O31 | C32 | 110.7° | 110.7° |
| C40 | C42 | C41 | 59.6° | 59.6° |
| C42 | C40 | C41 | 60.4° | 60.4° |
| C42 | C40 | C43 | 121.5° | 121.5° |
| C40 | C42 | H421 | 120.1° | 120.1° |
| C40 | C42 | H422 | 120.1° | 120.1° |
| C42 | C41 | C40 | 60.0° | 60.0° |
| C42 | C41 | H412 | 120.0° | 120.0° |
| C42 | C41 | H411 | 120.0° | 120.0° |
| C41 | C42 | H421 | 120.1° | 120.1° |
| C41 | C42 | H422 | 120.1° | 120.1° |
| C48 | C50 | C19 | 109.0° | 109.0° |
| C50 | C48 | H482 | 108.5° | 108.5° |
| C50 | C48 | H481 | 108.5° | 108.5° |
| C48 | C50 | H502 | 109.6° | 109.6° |
| C48 | C50 | H501 | 109.6° | 109.6° |
| C41 | C40 | C43 | 120.8° | 120.8° |
| C40 | C41 | H412 | 120.0° | 120.0° |
| C40 | C41 | H411 | 120.0° | 120.0° |
| C40 | C43 | H431 | 109.5° | 109.5° |
| C40 | C43 | H432 | 109.5° | 109.5° |
| C40 | C43 | H433 | 109.5° | 109.5° |
| C50 | C19 | H192 | 108.8° | 108.8° |
| C50 | C19 | H191 | 108.8° | 108.8° |
| C19 | C50 | H502 | 109.6° | 109.6° |
| C19 | C50 | H501 | 109.6° | 109.6° |
| O31 | C32 | H321 | 109.5° | 109.5° |
| O31 | C32 | H323 | 109.4° | 109.4° |
| O31 | C32 | H322 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H323 | C32 | H322 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 109.5° |
| H331 | C33 | H333 | 109.5° | 109.5° |
| H332 | C33 | H333 | 109.4° | 109.4° |
| H412 | C41 | H411 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.4° | 109.4° |
| H431 | C43 | H432 | 109.4° | 109.4° |
| H431 | C43 | H433 | 109.5° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H472 | C47 | H471 | 109.4° | 109.5° |
| H482 | C48 | H481 | 109.4° | 109.4° |
| H492 | C49 | H491 | 109.5° | 109.5° |
| H502 | C50 | H501 | 109.4° | 109.4° |
| H551 | C55 | H553 | 109.5° | 109.5° |
| H551 | C55 | H552 | 109.5° | 109.5° |
| H553 | C55 | H552 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F54 | C51 | F52 | F53 | 119.7° | 119.7° |
| F54 | C51 | F52 | C17 | 117.3° | 117.3° |
| F54 | C51 | F53 | C17 | 116.9° | 116.9° |
| F54 | C51 | C17 | C55 | 57.6° | 57.6° |
| F54 | C51 | C17 | O15 | 57.9° | 57.9° |
| F54 | C51 | C17 | H171 | 178.8° | 178.8° |
| F52 | C51 | F53 | C17 | 123.6° | 123.6° |
| F52 | C51 | C17 | C55 | 59.1° | 59.1° |
| F52 | C51 | C17 | O15 | 174.6° | 174.6° |
| F52 | C51 | C17 | H171 | 64.5° | 64.5° |
| F53 | C51 | C17 | C55 | 174.1° | 174.1° |
| F53 | C51 | C17 | O15 | 58.6° | 58.6° |
| F53 | C51 | C17 | H171 | 62.3° | 62.3° |
| C51 | C17 | C55 | O15 | 112.1° | 112.1° |
| C51 | C17 | C55 | H171 | 123.8° | 123.8° |
| C51 | C17 | O15 | H171 | 119.6° | 119.6° |
| C51 | C17 | O15 | C14 | 102.5° | 102.5° |
| C51 | C17 | C55 | H551 | 180.0° | 180.0° |
| C51 | C17 | C55 | H553 | 60.0° | 60.0° |
| C51 | C17 | C55 | H552 | 60.0° | 60.0° |
| C44 | C49 | C09 | H492 | 110.1° | 110.1° |
| C44 | C49 | C09 | H491 | 110.1° | 110.1° |
| C49 | C44 | C09 | C45 | 111.4° | 111.4° |
| C49 | C44 | C09 | H441 | 103.6° | 103.6° |
| C49 | C44 | C45 | H441 | 138.8° | 138.8° |
| C44 | C49 | C09 | N08 | 105.8° | 105.8° |
| C44 | C49 | C09 | C34 | 102.4° | 102.4° |
| C49 | C44 | C45 | C46 | 154.0° | 154.0° |
| C49 | C44 | C45 | H451 | 26.0° | 26.0° |
| C44 | C49 | H492 | H491 | 143.5° | 143.5° |
| C49 | C09 | N08 | C34 | 148.0° | 148.0° |
| C49 | C09 | C34 | O36 | 22.9° | 22.9° |
| C49 | C09 | N08 | C06 | 121.7° | 121.7° |
| C49 | C09 | C34 | N35 | 155.7° | 155.7° |
| C09 | C49 | H492 | H491 | 143.5° | 143.5° |
| C49 | C09 | N08 | H081 | 58.3° | 58.3° |
| C55 | C17 | O15 | H171 | 122.8° | 122.8° |
| C55 | C17 | O15 | C14 | 139.9° | 139.9° |
| C17 | C55 | H551 | H553 | 120.0° | 120.0° |
| C17 | C55 | H551 | H552 | 120.0° | 120.0° |
| C17 | C55 | H553 | H552 | 120.0° | 120.0° |
| C33 | C26 | N25 | C21 | 178.1° | 178.1° |
| C33 | C26 | N25 | C24 | 179.7° | 179.7° |
| C33 | C26 | C21 | O20 | 0.8° | 0.8° |
| C33 | C26 | C21 | N22 | 179.2° | 179.2° |
| C26 | C33 | H331 | H332 | 120.0° | 120.0° |
| C26 | C33 | H331 | H333 | 120.0° | 120.0° |
| C26 | C33 | H332 | H333 | 120.0° | 120.0° |
| C17 | O15 | C14 | N13 | 164.9° | 164.9° |
| C17 | O15 | C14 | O16 | 14.2° | 14.2° |
| O15 | C17 | C55 | H551 | 67.9° | 67.9° |
| O15 | C17 | C55 | H553 | 172.1° | 172.1° |
| O15 | C17 | C55 | H552 | 52.1° | 52.1° |
| O15 | C14 | N13 | O16 | 179.1° | 179.1° |
| O15 | C14 | N13 | C11 | 169.0° | 169.0° |
| C14 | O15 | C17 | H171 | 17.1° | 17.1° |
| O15 | C14 | N13 | H131 | 11.0° | 11.0° |
| C26 | N25 | C24 | C30 | 178.8° | 178.8° |
| C26 | N25 | C24 | C23 | 2.1° | 2.1° |
| N25 | C26 | C21 | O20 | 178.9° | 178.9° |
| N25 | C26 | C21 | N22 | 1.1° | 1.1° |
| N25 | C26 | C33 | H331 | 0.0° | 0.0° |
| N25 | C26 | C33 | H332 | 120.0° | 120.0° |
| N25 | C26 | C33 | H333 | 120.0° | 120.0° |
| C24 | N25 | C26 | C21 | 2.1° | 2.1° |
| N25 | C24 | C30 | C23 | 179.1° | 179.1° |
| N25 | C24 | C30 | C29 | 179.7° | 179.7° |
| N25 | C24 | C23 | N22 | 0.7° | 0.7° |
| N25 | C24 | C23 | C27 | 178.8° | 178.8° |
| N25 | C24 | C30 | H301 | 0.3° | 0.3° |
| C09 | C44 | C45 | H441 | 144.8° | 144.8° |
| C44 | C09 | N08 | C34 | 145.8° | 145.8° |
| C44 | C09 | C34 | O36 | 40.2° | 40.2° |
| C09 | C44 | C45 | C46 | 129.6° | 129.6° |
| C44 | C09 | N08 | C06 | 55.5° | 55.5° |
| C44 | C09 | C34 | N35 | 141.2° | 141.2° |
| C09 | C44 | C45 | H451 | 50.4° | 50.4° |
| C44 | C09 | N08 | H081 | 124.5° | 124.5° |
| C45 | C44 | C09 | N08 | 141.6° | 141.6° |
| C45 | C44 | C09 | C34 | 8.5° | 8.5° |
| C44 | C45 | C46 | H451 | 180.0° | 180.0° |
| C44 | C45 | C46 | C47 | 2.3° | 2.3° |
| C44 | C45 | C46 | H461 | 177.7° | 177.7° |
| C45 | C44 | C49 | H492 | 9.1° | 9.1° |
| C45 | C44 | C49 | H491 | 130.8° | 130.8° |
| N08 | C09 | C34 | O36 | 172.4° | 172.4° |
| C09 | N08 | C06 | H081 | 180.0° | 180.0° |
| N08 | C09 | C34 | N35 | 6.2° | 6.2° |
| C09 | N08 | C06 | C01 | 166.9° | 166.9° |
| C09 | N08 | C06 | O07 | 13.1° | 13.1° |
| N08 | C09 | C44 | H441 | 3.4° | 3.4° |
| N08 | C09 | C49 | H492 | 144.1° | 144.1° |
| N08 | C09 | C49 | H491 | 4.3° | 4.3° |
| C09 | C34 | O36 | N35 | 178.3° | 178.3° |
| C34 | C09 | N08 | C06 | 90.3° | 90.3° |
| C09 | C34 | N35 | S37 | 178.9° | 178.9° |
| C34 | C09 | C44 | H441 | 153.4° | 153.4° |
| C34 | C09 | C49 | H492 | 7.7° | 7.7° |
| C34 | C09 | C49 | H491 | 147.5° | 147.5° |
| C34 | C09 | N08 | H081 | 89.7° | 89.7° |
| C09 | C34 | N35 | H351 | 1.1° | 1.1° |
| C26 | C21 | O20 | N22 | 179.9° | 179.9° |
| C26 | C21 | O20 | C03 | 174.7° | 174.7° |
| C26 | C21 | N22 | C23 | 0.3° | 0.3° |
| C21 | C26 | C33 | H331 | 178.1° | 178.1° |
| C21 | C26 | C33 | H332 | 61.9° | 61.9° |
| C21 | C26 | C33 | H333 | 58.1° | 58.1° |
| O36 | C34 | N35 | S37 | 2.5° | 2.5° |
| O36 | C34 | N35 | H351 | 177.5° | 177.5° |
| C45 | C46 | C47 | H461 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 120.3° | 120.3° |
| C46 | C45 | C44 | H441 | 15.2° | 15.2° |
| C45 | C46 | C47 | H472 | 1.3° | 1.4° |
| C45 | C46 | C47 | H471 | 120.7° | 120.7° |
| N08 | C06 | C01 | O07 | 179.9° | 179.9° |
| N08 | C06 | C01 | N05 | 135.8° | 135.8° |
| N08 | C06 | C01 | C02 | 111.9° | 111.9° |
| N08 | C06 | C01 | H011 | 16.8° | 16.9° |
| O12 | C10 | C11 | N13 | 59.7° | 59.7° |
| O12 | C10 | N05 | C11 | 176.3° | 176.3° |
| O12 | C10 | N05 | C01 | 0.2° | 0.2° |
| O12 | C10 | N05 | C04 | 177.6° | 177.6° |
| O12 | C10 | C11 | C18 | 55.4° | 55.4° |
| O12 | C10 | C11 | H111 | 174.3° | 174.3° |
| C24 | C30 | C29 | H301 | 180.0° | 180.0° |
| C24 | C30 | C29 | C28 | 2.7° | 2.7° |
| C30 | C24 | C23 | N22 | 179.8° | 179.8° |
| C30 | C24 | C23 | C27 | 0.2° | 0.2° |
| C24 | C30 | C29 | H291 | 177.3° | 177.2° |
| C29 | C30 | C24 | C23 | 1.2° | 1.2° |
| C30 | C29 | C28 | H291 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 2.9° | 2.9° |
| C30 | C29 | C28 | O31 | 178.2° | 178.2° |
| C34 | N35 | S37 | O38 | 63.0° | 63.0° |
| C34 | N35 | S37 | H351 | 180.0° | 180.0° |
| C34 | N35 | S37 | O39 | 64.2° | 64.2° |
| C34 | N35 | S37 | C40 | 175.7° | 175.7° |
| C14 | N13 | C11 | H131 | 180.0° | 180.0° |
| C14 | N13 | C11 | C10 | 78.8° | 78.8° |
| C14 | N13 | C11 | C18 | 165.4° | 165.4° |
| C14 | N13 | C11 | H111 | 46.2° | 46.2° |
| O16 | C14 | N13 | C11 | 11.9° | 11.9° |
| O16 | C14 | N13 | H131 | 168.0° | 168.0° |
| C24 | C23 | N22 | C21 | 0.5° | 0.5° |
| C24 | C23 | N22 | C27 | 179.6° | 179.6° |
| C24 | C23 | C27 | C28 | 0.1° | 0.1° |
| C24 | C23 | C27 | H271 | 179.8° | 179.8° |
| C23 | C24 | C30 | H301 | 178.8° | 178.8° |
| C46 | C47 | C48 | H472 | 119.0° | 119.0° |
| C46 | C47 | C48 | H471 | 119.0° | 119.0° |
| C46 | C47 | C48 | C50 | 175.2° | 175.2° |
| C47 | C46 | C45 | H451 | 177.7° | 177.7° |
| C46 | C47 | H472 | H471 | 122.9° | 122.9° |
| C46 | C47 | C48 | H482 | 54.6° | 54.6° |
| C46 | C47 | C48 | H481 | 64.2° | 64.2° |
| N13 | C11 | C10 | N05 | 124.2° | 124.2° |
| N13 | C11 | C10 | C18 | 115.1° | 115.1° |
| N13 | C11 | C10 | H111 | 126.1° | 126.1° |
| N13 | C11 | C18 | H111 | 120.5° | 120.5° |
| N13 | C11 | C18 | C19 | 177.1° | 177.1° |
| N13 | C11 | C18 | H181 | 56.5° | 56.5° |
| N13 | C11 | C18 | H182 | 62.2° | 62.2° |
| O38 | S37 | N35 | O39 | 127.1° | 127.1° |
| O38 | S37 | N35 | C40 | 121.4° | 121.4° |
| O38 | S37 | O39 | C40 | 122.2° | 122.2° |
| O38 | S37 | C40 | C42 | 29.3° | 29.3° |
| O38 | S37 | C40 | C41 | 36.6° | 36.6° |
| O38 | S37 | C40 | C43 | 178.6° | 178.6° |
| O38 | S37 | N35 | H351 | 117.0° | 117.0° |
| C10 | N05 | C01 | C06 | 50.5° | 50.5° |
| C10 | N05 | C01 | C04 | 178.0° | 178.0° |
| C10 | N05 | C01 | C02 | 172.4° | 172.4° |
| N05 | C10 | C11 | C18 | 120.7° | 120.7° |
| C10 | N05 | C04 | C03 | 156.2° | 156.2° |
| C10 | N05 | C01 | H011 | 67.0° | 67.0° |
| C10 | N05 | C04 | H041 | 38.0° | 38.0° |
| C10 | N05 | C04 | H042 | 85.6° | 85.6° |
| N05 | C10 | C11 | H111 | 1.9° | 1.9° |
| C11 | C10 | N05 | C01 | 176.1° | 176.1° |
| C11 | C10 | N05 | C04 | 6.1° | 6.1° |
| C10 | C11 | C18 | H111 | 118.8° | 118.8° |
| C10 | C11 | C18 | C19 | 62.2° | 62.2° |
| C10 | C11 | C18 | H181 | 177.1° | 177.1° |
| C10 | C11 | C18 | H182 | 58.5° | 58.5° |
| C10 | C11 | N13 | H131 | 101.2° | 101.2° |
| O20 | C21 | N22 | C23 | 179.7° | 179.7° |
| C21 | O20 | C03 | C02 | 84.4° | 84.4° |
| C21 | O20 | C03 | C04 | 161.7° | 161.7° |
| C21 | O20 | C03 | H031 | 37.0° | 37.0° |
| N22 | C21 | O20 | C03 | 5.4° | 5.4° |
| C21 | N22 | C23 | C27 | 179.9° | 179.9° |
| C47 | C48 | C50 | H482 | 120.6° | 120.6° |
| C47 | C48 | C50 | H481 | 120.6° | 120.6° |
| C47 | C48 | C50 | C19 | 61.6° | 61.6° |
| C48 | C47 | C46 | H461 | 59.7° | 59.7° |
| C48 | C47 | H472 | H471 | 122.9° | 122.9° |
| C47 | C48 | H482 | H481 | 118.2° | 118.2° |
| C47 | C48 | C50 | H502 | 58.3° | 58.3° |
| C47 | C48 | C50 | H501 | 178.5° | 178.5° |
| N35 | S37 | O39 | C40 | 111.6° | 111.6° |
| N35 | S37 | C40 | C42 | 93.7° | 93.7° |
| N35 | S37 | C40 | C41 | 159.6° | 159.6° |
| N35 | S37 | C40 | C43 | 55.6° | 55.6° |
| C06 | C01 | N05 | C02 | 121.8° | 121.8° |
| C06 | C01 | N05 | H011 | 117.5° | 117.5° |
| C06 | C01 | C02 | H011 | 128.7° | 128.8° |
| C06 | C01 | N05 | C04 | 131.5° | 131.5° |
| C06 | C01 | C02 | C03 | 143.1° | 143.1° |
| C06 | C01 | C02 | H022 | 25.0° | 25.0° |
| C06 | C01 | C02 | H021 | 98.8° | 98.8° |
| C01 | C06 | N08 | H081 | 13.1° | 13.1° |
| N05 | C01 | C02 | H011 | 121.8° | 121.8° |
| N05 | C01 | C06 | O07 | 44.3° | 44.3° |
| N05 | C01 | C02 | C03 | 33.7° | 33.7° |
| C01 | N05 | C04 | C03 | 22.2° | 22.2° |
| N05 | C01 | C02 | H022 | 84.5° | 84.5° |
| N05 | C01 | C02 | H021 | 151.8° | 151.8° |
| C01 | N05 | C04 | H041 | 140.4° | 140.4° |
| C01 | N05 | C04 | H042 | 96.0° | 96.0° |
| C02 | C01 | C06 | O07 | 68.0° | 68.0° |
| C01 | C02 | C03 | O20 | 65.1° | 65.1° |
| C02 | C01 | N05 | C04 | 9.6° | 9.6° |
| C01 | C02 | C03 | H022 | 118.1° | 118.1° |
| C01 | C02 | C03 | H021 | 118.1° | 118.1° |
| C01 | C02 | C03 | C04 | 51.3° | 51.3° |
| C01 | C02 | H022 | H021 | 125.3° | 125.3° |
| C01 | C02 | C03 | H031 | 172.7° | 172.7° |
| O07 | C06 | C01 | H011 | 163.2° | 163.2° |
| O07 | C06 | N08 | H081 | 166.9° | 166.9° |
| C29 | C28 | C27 | C23 | 1.4° | 1.4° |
| C29 | C28 | C27 | O31 | 178.9° | 178.9° |
| C29 | C28 | O31 | C32 | 173.7° | 173.7° |
| C29 | C28 | C27 | H271 | 178.7° | 178.7° |
| C28 | C29 | C30 | H301 | 177.3° | 177.3° |
| O20 | C03 | C04 | N05 | 73.2° | 73.2° |
| O20 | C03 | C02 | C04 | 116.4° | 116.4° |
| O20 | C03 | C02 | H031 | 122.2° | 122.2° |
| O20 | C03 | C04 | H031 | 123.8° | 123.8° |
| O20 | C03 | C02 | H022 | 176.8° | 176.8° |
| O20 | C03 | C02 | H021 | 53.0° | 53.0° |
| O20 | C03 | C04 | H041 | 45.0° | 45.0° |
| O20 | C03 | C04 | H042 | 168.7° | 168.7° |
| N05 | C04 | C03 | C02 | 43.6° | 43.6° |
| N05 | C04 | C03 | H041 | 118.2° | 118.2° |
| N05 | C04 | C03 | H042 | 118.2° | 118.2° |
| C04 | N05 | C01 | H011 | 111.0° | 111.0° |
| N05 | C04 | C03 | H031 | 163.0° | 163.0° |
| N05 | C04 | H041 | H042 | 125.0° | 125.0° |
| C11 | C18 | C19 | H181 | 120.7° | 120.7° |
| C11 | C18 | C19 | H182 | 120.7° | 120.7° |
| C11 | C18 | C19 | C50 | 172.0° | 172.0° |
| C11 | C18 | H181 | H182 | 118.0° | 117.9° |
| C11 | C18 | C19 | H192 | 51.6° | 51.6° |
| C11 | C18 | C19 | H191 | 67.7° | 67.7° |
| C18 | C11 | N13 | H131 | 14.6° | 14.6° |
| N22 | C23 | C27 | C28 | 179.7° | 179.7° |
| N22 | C23 | C27 | H271 | 0.2° | 0.2° |
| C23 | C27 | C28 | H271 | 180.0° | 180.0° |
| C23 | C27 | C28 | O31 | 179.8° | 179.8° |
| O39 | S37 | C40 | C42 | 154.1° | 154.1° |
| O39 | S37 | C40 | C41 | 88.1° | 88.1° |
| O39 | S37 | C40 | C43 | 56.7° | 56.7° |
| O39 | S37 | N35 | H351 | 115.8° | 115.8° |
| S37 | C40 | C42 | C41 | 102.3° | 102.3° |
| S37 | C40 | C42 | C43 | 147.6° | 147.6° |
| S37 | C40 | C41 | C43 | 143.2° | 143.2° |
| S37 | C40 | C41 | H412 | 3.8° | 3.8° |
| S37 | C40 | C41 | H411 | 144.9° | 144.9° |
| S37 | C40 | C42 | H421 | 7.1° | 7.0° |
| S37 | C40 | C42 | H422 | 148.3° | 148.3° |
| S37 | C40 | C43 | H431 | 180.0° | 180.0° |
| S37 | C40 | C43 | H432 | 60.0° | 60.0° |
| S37 | C40 | C43 | H433 | 60.0° | 60.0° |
| C40 | S37 | N35 | H351 | 4.3° | 4.3° |
| C18 | C19 | C50 | C48 | 102.5° | 102.5° |
| C18 | C19 | C50 | H192 | 120.4° | 120.4° |
| C18 | C19 | C50 | H191 | 120.4° | 120.4° |
| C19 | C18 | C11 | H111 | 56.6° | 56.6° |
| C19 | C18 | H181 | H182 | 117.9° | 118.0° |
| C18 | C19 | H192 | H191 | 118.8° | 118.8° |
| C18 | C19 | C50 | H502 | 17.4° | 17.4° |
| C18 | C19 | C50 | H501 | 137.5° | 137.5° |
| C02 | C03 | C04 | H031 | 119.4° | 119.4° |
| C03 | C02 | C01 | H011 | 88.2° | 88.1° |
| C03 | C02 | H022 | H021 | 125.3° | 125.3° |
| C02 | C03 | C04 | H041 | 161.8° | 161.8° |
| C02 | C03 | C04 | H042 | 74.6° | 74.6° |
| C04 | C03 | C02 | H022 | 66.8° | 66.8° |
| C04 | C03 | C02 | H021 | 169.4° | 169.4° |
| C03 | C04 | H041 | H042 | 125.1° | 125.1° |
| C27 | C28 | O31 | C32 | 5.2° | 5.2° |
| C27 | C28 | C29 | H291 | 177.1° | 177.0° |
| O31 | C28 | C27 | H271 | 0.2° | 0.2° |
| O31 | C28 | C29 | H291 | 1.8° | 1.9° |
| C28 | O31 | C32 | H321 | 180.0° | 180.0° |
| C28 | O31 | C32 | H323 | 60.0° | 60.0° |
| C28 | O31 | C32 | H322 | 60.0° | 60.0° |
| C40 | C42 | C41 | H421 | 109.4° | 109.4° |
| C40 | C42 | C41 | H422 | 109.4° | 109.4° |
| C42 | C40 | C41 | C43 | 111.2° | 111.2° |
| C40 | C42 | C41 | H412 | 109.5° | 109.5° |
| C40 | C42 | C41 | H411 | 109.5° | 109.5° |
| C40 | C42 | H421 | H422 | 145.0° | 145.0° |
| C42 | C40 | C43 | H431 | 33.3° | 33.3° |
| C42 | C40 | C43 | H432 | 86.6° | 86.6° |
| C42 | C40 | C43 | H433 | 153.3° | 153.3° |
| C42 | C41 | H412 | H411 | 144.7° | 144.7° |
| C41 | C42 | H421 | H422 | 144.9° | 144.9° |
| C48 | C50 | C19 | H502 | 119.9° | 119.9° |
| C48 | C50 | C19 | H501 | 119.9° | 119.9° |
| C48 | C50 | C19 | H192 | 17.9° | 17.9° |
| C48 | C50 | C19 | H191 | 137.1° | 137.1° |
| C50 | C48 | C47 | H472 | 65.8° | 65.8° |
| C50 | C48 | C47 | H471 | 56.2° | 56.2° |
| C50 | C48 | H482 | H481 | 118.2° | 118.2° |
| C48 | C50 | H502 | H501 | 120.2° | 120.2° |
| C40 | C41 | H412 | H411 | 144.7° | 144.7° |
| C41 | C40 | C43 | H431 | 38.7° | 38.7° |
| C41 | C40 | C43 | H432 | 158.7° | 158.7° |
| C41 | C40 | C43 | H433 | 81.3° | 81.3° |
| C43 | C40 | C41 | H412 | 139.4° | 139.4° |
| C43 | C40 | C41 | H411 | 1.7° | 1.7° |
| C43 | C40 | C42 | H421 | 140.6° | 140.6° |
| C43 | C40 | C42 | H422 | 0.7° | 0.7° |
| C40 | C43 | H431 | H432 | 120.0° | 120.0° |
| C40 | C43 | H431 | H433 | 120.0° | 120.0° |
| C40 | C43 | H432 | H433 | 120.0° | 120.0° |
| C50 | C19 | C18 | H181 | 67.3° | 67.3° |
| C50 | C19 | C18 | H182 | 51.3° | 51.3° |
| C50 | C19 | H192 | H191 | 118.8° | 118.8° |
| C19 | C50 | C48 | H482 | 177.8° | 177.8° |
| C19 | C50 | C48 | H481 | 59.0° | 59.0° |
| C19 | C50 | H502 | H501 | 120.2° | 120.2° |
| O31 | C32 | H321 | H323 | 120.0° | 120.0° |
| O31 | C32 | H321 | H322 | 120.0° | 120.0° |
| O31 | C32 | H323 | H322 | 120.0° | 120.0° |
| H171 | C17 | C55 | H551 | 56.2° | 56.2° |
| H171 | C17 | C55 | H553 | 63.8° | 63.8° |
| H171 | C17 | C55 | H552 | 176.2° | 176.2° |
| H011 | C01 | C02 | H022 | 153.7° | 153.8° |
| H011 | C01 | C02 | H021 | 29.9° | 30.0° |
| H022 | C02 | C03 | H031 | 54.6° | 54.6° |
| H021 | C02 | C03 | H031 | 69.2° | 69.2° |
| H031 | C03 | C04 | H041 | 78.8° | 78.8° |
| H031 | C03 | C04 | H042 | 44.8° | 44.8° |
| H111 | C11 | C18 | H181 | 64.1° | 64.1° |
| H111 | C11 | C18 | H182 | 177.3° | 177.3° |
| H111 | C11 | N13 | H131 | 133.8° | 133.8° |
| H181 | C18 | C19 | H192 | 172.3° | 172.3° |
| H181 | C18 | C19 | H191 | 53.0° | 53.0° |
| H182 | C18 | C19 | H192 | 69.1° | 69.1° |
| H182 | C18 | C19 | H191 | 171.7° | 171.7° |
| H192 | C19 | C50 | H502 | 137.8° | 137.8° |
| H192 | C19 | C50 | H501 | 102.1° | 102.1° |
| H191 | C19 | C50 | H502 | 103.0° | 103.0° |
| H191 | C19 | C50 | H501 | 17.1° | 17.1° |
| H291 | C29 | C30 | H301 | 2.7° | 2.7° |
| H321 | C32 | H323 | H322 | 120.0° | 120.0° |
| H331 | C33 | H332 | H333 | 120.0° | 120.0° |
| H412 | C41 | C42 | H421 | 0.1° | 0.1° |
| H412 | C41 | C42 | H422 | 141.2° | 141.2° |
| H411 | C41 | C42 | H421 | 141.1° | 141.1° |
| H411 | C41 | C42 | H422 | 0.1° | 0.1° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
| H441 | C44 | C45 | H451 | 164.9° | 164.9° |
| H441 | C44 | C49 | H492 | 147.8° | 147.8° |
| H441 | C44 | C49 | H491 | 8.0° | 8.0° |
| H451 | C45 | C46 | H461 | 2.3° | 2.3° |
| H461 | C46 | C47 | H472 | 178.7° | 178.6° |
| H461 | C46 | C47 | H471 | 59.3° | 59.3° |
| H472 | C47 | C48 | H482 | 173.6° | 173.6° |
| H472 | C47 | C48 | H481 | 54.8° | 54.8° |
| H471 | C47 | C48 | H482 | 64.4° | 64.4° |
| H471 | C47 | C48 | H481 | 176.8° | 176.8° |
| H482 | C48 | C50 | H502 | 62.2° | 62.2° |
| H482 | C48 | C50 | H501 | 57.9° | 57.9° |
| H481 | C48 | C50 | H502 | 178.9° | 178.9° |
| H481 | C48 | C50 | H501 | 60.9° | 60.9° |
| H551 | C55 | H553 | H552 | 120.0° | 120.0° |
