ZJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | O31 | sing | 1.43Å | 1.41Å | |
| C43 | C40 | sing | 1.53Å | 1.55Å | |
| C42 | C40 | sing | 1.53Å | 1.53Å | |
| C42 | C41 | sing | 1.53Å | 1.53Å | |
| C50 | C19 | sing | 1.53Å | 1.57Å | |
| C50 | C48 | sing | 1.53Å | 1.57Å | |
| O31 | C28 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | sing | 1.53Å | 1.57Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C40 | S37 | sing | 1.81Å | 1.82Å | |
| C48 | C47 | sing | 1.53Å | 1.55Å | |
| C27 | C28 | doub | 1.37Å | 1.54Å | Aromatic |
| C27 | C23 | sing | 1.40Å | 1.54Å | Aromatic |
| C04 | C03 | sing | 1.54Å | 1.68Å | |
| C04 | N05 | sing | 1.46Å | 1.38Å | |
| O39 | S37 | doub | 1.42Å | 1.47Å | |
| C28 | C29 | sing | 1.40Å | 1.54Å | Aromatic |
| C03 | C02 | sing | 1.54Å | 1.29Å | |
| C03 | O20 | sing | 1.43Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C18 | C11 | sing | 1.53Å | 1.54Å | |
| N22 | C23 | doub | 1.34Å | 1.47Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.45Å | Aromatic |
| S37 | N35 | sing | 1.66Å | 1.69Å | |
| S37 | O38 | doub | 1.42Å | 1.47Å | |
| O07 | C06 | doub | 1.21Å | 1.20Å | |
| C23 | C24 | sing | 1.42Å | 1.52Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | N13 | sing | 1.46Å | 1.43Å | |
| N05 | C01 | sing | 1.46Å | 1.62Å | |
| N05 | C10 | sing | 1.35Å | 1.51Å | |
| O20 | C21 | sing | 1.36Å | 1.41Å | |
| C47 | C46 | sing | 1.50Å | 1.56Å | |
| N35 | C34 | sing | 1.35Å | 1.44Å | |
| C01 | C06 | sing | 1.51Å | 1.39Å | |
| C29 | C30 | doub | 1.36Å | 1.53Å | Aromatic |
| C21 | C26 | doub | 1.40Å | 1.55Å | Aromatic |
| C06 | N08 | sing | 1.37Å | 1.48Å | |
| C10 | O12 | doub | 1.21Å | 1.19Å | |
| O16 | C14 | doub | 1.22Å | 1.19Å | |
| C46 | C45 | doub | 1.31Å | 1.37Å | |
| N13 | C14 | sing | 1.35Å | 1.46Å | |
| C24 | C30 | sing | 1.41Å | 1.55Å | Aromatic |
| C24 | N25 | doub | 1.34Å | 1.47Å | Aromatic |
| C14 | O15 | sing | 1.35Å | 1.41Å | |
| C34 | O36 | doub | 1.21Å | 1.20Å | |
| C34 | C09 | sing | 1.50Å | 1.53Å | |
| N08 | C09 | sing | 1.48Å | 1.46Å | |
| C26 | N25 | sing | 1.31Å | 1.45Å | Aromatic |
| C26 | C33 | sing | 1.51Å | 1.54Å | |
| C45 | C44 | sing | 1.51Å | 1.57Å | |
| C09 | C44 | sing | 1.53Å | 1.51Å | |
| C09 | C49 | sing | 1.53Å | 1.53Å | |
| O15 | C17 | sing | 1.45Å | 1.34Å | |
| C44 | C49 | sing | 1.53Å | 1.50Å | |
| C17 | C51 | sing | 1.54Å | 1.50Å | |
| C17 | C53 | sing | 1.54Å | 1.51Å | |
| C51 | C52 | sing | 1.54Å | 1.51Å | |
| C53 | C52 | sing | 1.54Å | 1.51Å | |
| C52 | F55 | sing | 1.40Å | 1.37Å | |
| C52 | F54 | sing | 1.40Å | 1.37Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 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 | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H333 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| C47 | H472 | sing | 1.09Å | 1.10Å | |
| C47 | H471 | sing | 1.09Å | 1.10Å | |
| C48 | H482 | sing | 1.09Å | 1.10Å | |
| C48 | H481 | sing | 1.09Å | 1.10Å | |
| C49 | H491 | sing | 1.09Å | 1.10Å | |
| C49 | H492 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | 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) |
| C32 | O31 | C28 | 113.4° | 117.0° |
| O31 | C32 | H321 | 109.5° | 109.5° |
| O31 | C32 | H323 | 109.5° | 109.5° |
| O31 | C32 | H322 | 109.4° | 109.5° |
| C43 | C40 | C42 | 117.7° | 117.5° |
| C43 | C40 | C41 | 116.5° | 117.5° |
| C43 | C40 | S37 | 118.5° | 115.5° |
| C40 | C43 | H431 | 109.5° | 109.4° |
| C40 | C43 | H433 | 109.5° | 109.5° |
| C40 | C43 | H432 | 109.4° | 109.4° |
| C40 | C42 | C41 | 59.9° | 60.0° |
| C42 | C40 | C41 | 60.2° | 60.0° |
| C42 | C40 | S37 | 115.3° | 117.5° |
| C40 | C42 | H422 | 120.0° | 117.5° |
| C40 | C42 | H421 | 120.0° | 117.5° |
| C42 | C41 | C40 | 59.9° | 60.0° |
| C42 | C41 | H412 | 120.0° | 117.5° |
| C42 | C41 | H411 | 120.0° | 117.5° |
| C41 | C42 | H422 | 120.0° | 117.5° |
| C41 | C42 | H421 | 120.0° | 117.5° |
| C19 | C50 | C48 | 110.5° | 109.4° |
| C50 | C19 | C18 | 107.3° | 109.5° |
| C50 | C19 | H191 | 110.0° | 109.5° |
| C50 | C19 | H192 | 110.0° | 109.5° |
| C19 | C50 | H502 | 109.2° | 109.5° |
| C19 | C50 | H501 | 109.2° | 109.5° |
| C50 | C48 | C47 | 112.8° | 109.4° |
| C50 | C48 | H482 | 108.6° | 109.5° |
| C50 | C48 | H481 | 108.6° | 109.5° |
| C48 | C50 | H502 | 109.2° | 109.5° |
| C48 | C50 | H501 | 109.2° | 109.5° |
| O31 | C28 | C27 | 118.9° | 119.6° |
| O31 | C28 | C29 | 120.1° | 119.6° |
| C19 | C18 | C11 | 110.7° | 109.7° |
| C19 | C18 | H182 | 109.2° | 109.5° |
| C19 | C18 | H181 | 109.1° | 109.4° |
| C18 | C19 | H191 | 110.0° | 109.4° |
| C18 | C19 | H192 | 110.0° | 109.5° |
| C41 | C40 | S37 | 115.5° | 117.5° |
| C40 | C41 | H412 | 120.0° | 117.5° |
| C40 | C41 | H411 | 120.0° | 117.5° |
| C40 | S37 | O39 | 110.4° | 110.5° |
| C40 | S37 | N35 | 103.7° | 104.5° |
| C40 | S37 | O38 | 113.7° | 110.6° |
| C48 | C47 | C46 | 112.8° | 109.6° |
| C48 | C47 | H472 | 108.6° | 109.4° |
| C48 | C47 | H471 | 108.6° | 109.7° |
| C47 | C48 | H482 | 108.6° | 109.4° |
| C47 | C48 | H481 | 108.6° | 109.4° |
| C28 | C27 | C23 | 118.5° | 119.7° |
| C27 | C28 | C29 | 121.0° | 120.8° |
| C28 | C27 | H271 | 120.8° | 120.1° |
| C27 | C23 | N22 | 118.0° | 121.0° |
| C27 | C23 | C24 | 121.0° | 119.4° |
| C23 | C27 | H271 | 120.8° | 120.1° |
| C03 | C04 | N05 | 97.7° | 107.6° |
| C04 | C03 | C02 | 102.1° | 106.1° |
| C04 | C03 | O20 | 94.8° | 110.2° |
| C04 | C03 | H031 | 108.4° | 110.1° |
| C03 | C04 | H041 | 112.3° | 109.8° |
| C03 | C04 | H042 | 112.3° | 109.8° |
| C04 | N05 | C01 | 107.0° | 109.0° |
| C04 | N05 | C10 | 125.4° | 125.6° |
| N05 | C04 | H041 | 112.4° | 109.9° |
| N05 | C04 | H042 | 112.3° | 109.8° |
| O39 | S37 | N35 | 110.8° | 104.3° |
| O39 | S37 | O38 | 105.0° | 121.0° |
| C28 | C29 | C30 | 120.1° | 120.9° |
| C28 | C29 | H291 | 120.0° | 119.6° |
| C02 | C03 | O20 | 122.2° | 110.2° |
| C03 | C02 | C01 | 101.7° | 105.9° |
| C03 | C02 | H022 | 111.4° | 110.2° |
| C03 | C02 | H021 | 111.4° | 110.2° |
| C02 | C03 | H031 | 114.4° | 110.1° |
| C03 | O20 | C21 | 110.7° | 117.0° |
| O20 | C03 | H031 | 111.5° | 110.1° |
| C02 | C01 | N05 | 100.8° | 107.9° |
| C02 | C01 | C06 | 127.3° | 110.1° |
| C02 | C01 | H011 | 108.8° | 110.1° |
| C01 | C02 | H022 | 111.4° | 110.2° |
| C01 | C02 | H021 | 111.4° | 110.2° |
| C18 | C11 | C10 | 108.8° | 109.5° |
| C18 | C11 | N13 | 107.6° | 109.5° |
| C18 | C11 | H111 | 109.9° | 109.5° |
| C11 | C18 | H182 | 109.2° | 109.4° |
| C11 | C18 | H181 | 109.2° | 109.4° |
| C23 | N22 | C21 | 118.0° | 119.7° |
| N22 | C23 | C24 | 121.0° | 119.6° |
| N22 | C21 | O20 | 118.1° | 119.7° |
| N22 | C21 | C26 | 121.6° | 120.5° |
| N35 | S37 | O38 | 113.3° | 104.3° |
| S37 | N35 | C34 | 115.4° | 120.0° |
| S37 | N35 | H351 | 122.3° | 120.0° |
| O07 | C06 | C01 | 121.1° | 120.4° |
| O07 | C06 | N08 | 120.5° | 120.5° |
| C23 | C24 | C30 | 120.5° | 119.4° |
| C23 | C24 | N25 | 121.0° | 119.7° |
| C10 | C11 | N13 | 109.1° | 109.5° |
| C11 | C10 | N05 | 118.8° | 120.7° |
| C11 | C10 | O12 | 120.1° | 119.7° |
| C10 | C11 | H111 | 109.9° | 109.5° |
| C11 | N13 | C14 | 120.0° | 120.0° |
| N13 | C11 | H111 | 111.4° | 109.5° |
| C11 | N13 | H131 | 120.0° | 120.0° |
| C01 | N05 | C10 | 127.1° | 125.4° |
| N05 | C01 | C06 | 98.3° | 109.0° |
| N05 | C01 | H011 | 108.0° | 109.7° |
| N05 | C10 | O12 | 121.2° | 119.7° |
| O20 | C21 | C26 | 120.2° | 119.8° |
| C47 | C46 | C45 | 122.7° | 119.4° |
| C47 | C46 | H461 | 118.7° | 120.4° |
| C46 | C47 | H472 | 108.6° | 109.3° |
| C46 | C47 | H471 | 108.6° | 109.4° |
| N35 | C34 | O36 | 120.2° | 120.0° |
| N35 | C34 | C09 | 116.9° | 120.0° |
| C34 | N35 | H351 | 122.3° | 120.0° |
| C01 | C06 | N08 | 118.2° | 119.1° |
| C06 | C01 | H011 | 111.0° | 109.9° |
| C29 | C30 | C24 | 118.9° | 119.8° |
| C30 | C29 | H291 | 119.9° | 119.6° |
| C29 | C30 | H301 | 120.6° | 120.1° |
| C21 | C26 | N25 | 119.7° | 120.7° |
| C21 | C26 | C33 | 121.3° | 119.6° |
| C06 | N08 | C09 | 115.1° | 113.9° |
| C06 | N08 | H081 | 122.4° | 123.1° |
| O16 | C14 | N13 | 121.8° | 120.0° |
| O16 | C14 | O15 | 121.9° | 120.0° |
| C46 | C45 | C44 | 123.0° | 119.3° |
| C46 | C45 | H451 | 118.5° | 120.2° |
| C45 | C46 | H461 | 118.6° | 120.1° |
| N13 | C14 | O15 | 116.3° | 120.0° |
| C14 | N13 | H131 | 120.0° | 120.0° |
| C30 | C24 | N25 | 118.5° | 120.9° |
| C24 | C30 | H301 | 120.5° | 120.1° |
| C24 | N25 | C26 | 118.7° | 119.8° |
| C14 | O15 | C17 | 115.3° | 117.0° |
| O36 | C34 | C09 | 122.8° | 120.0° |
| C34 | C09 | N08 | 117.3° | 115.3° |
| C34 | C09 | C44 | 113.6° | 118.1° |
| C34 | C09 | C49 | 101.7° | 118.3° |
| N08 | C09 | C44 | 126.4° | 116.1° |
| N08 | C09 | C49 | 122.9° | 117.8° |
| C09 | N08 | H081 | 122.5° | 123.1° |
| N25 | C26 | C33 | 119.0° | 119.6° |
| C26 | C33 | H333 | 109.5° | 109.4° |
| C26 | C33 | H332 | 109.5° | 109.5° |
| C26 | C33 | H331 | 109.5° | 109.4° |
| C45 | C44 | C09 | 132.4° | 117.2° |
| C45 | C44 | C49 | 116.8° | 118.2° |
| C45 | C44 | H441 | 111.3° | 115.5° |
| C44 | C45 | H451 | 118.5° | 120.5° |
| C44 | C09 | C49 | 58.8° | 60.1° |
| C09 | C44 | C49 | 61.2° | 59.9° |
| C09 | C44 | H441 | 112.1° | 117.4° |
| C09 | C49 | C44 | 60.0° | 60.0° |
| C09 | C49 | H491 | 120.0° | 117.5° |
| C09 | C49 | H492 | 120.0° | 117.5° |
| O15 | C17 | C51 | 112.1° | 113.6° |
| O15 | C17 | C53 | 107.2° | 113.6° |
| O15 | C17 | H171 | 116.5° | 112.9° |
| C49 | C44 | H441 | 112.4° | 117.3° |
| C44 | C49 | H491 | 120.0° | 117.4° |
| C44 | C49 | H492 | 120.0° | 117.6° |
| C51 | C17 | C53 | 91.7° | 87.1° |
| C17 | C51 | C52 | 88.8° | 87.1° |
| C51 | C17 | H171 | 113.4° | 113.6° |
| C17 | C51 | H511 | 114.4° | 113.6° |
| C17 | C51 | H512 | 114.4° | 113.6° |
| C17 | C53 | C52 | 88.5° | 87.1° |
| C53 | C17 | H171 | 113.2° | 113.6° |
| C17 | C53 | H532 | 114.4° | 113.6° |
| C17 | C53 | H531 | 114.4° | 113.6° |
| C51 | C52 | C53 | 91.0° | 87.1° |
| C51 | C52 | F55 | 113.5° | 113.6° |
| C51 | C52 | F54 | 110.5° | 113.6° |
| C52 | C51 | H511 | 114.4° | 113.6° |
| C52 | C51 | H512 | 114.3° | 113.6° |
| C53 | C52 | F55 | 112.1° | 113.7° |
| C53 | C52 | F54 | 111.9° | 113.7° |
| C52 | C53 | H532 | 114.5° | 113.6° |
| C52 | C53 | H531 | 114.5° | 113.6° |
| F55 | C52 | F54 | 115.3° | 112.8° |
| H022 | C02 | H021 | 109.5° | 110.1° |
| H041 | C04 | H042 | 109.4° | 109.9° |
| H182 | C18 | H181 | 109.4° | 109.4° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H321 | C32 | H323 | 109.4° | 109.4° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H323 | C32 | H322 | 109.5° | 109.5° |
| H333 | C33 | H332 | 109.5° | 109.5° |
| H333 | C33 | H331 | 109.5° | 109.5° |
| H332 | C33 | H331 | 109.4° | 109.5° |
| H412 | C41 | H411 | 109.5° | 115.5° |
| H422 | C42 | H421 | 109.5° | 115.6° |
| H431 | C43 | H433 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.4° |
| H433 | C43 | H432 | 109.5° | 109.5° |
| H472 | C47 | H471 | 109.5° | 109.4° |
| H482 | C48 | H481 | 109.5° | 109.5° |
| H491 | C49 | H492 | 109.4° | 115.6° |
| H502 | C50 | H501 | 109.5° | 109.5° |
| H511 | C51 | H512 | 109.5° | 112.9° |
| H532 | C53 | H531 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | O31 | C28 | C27 | 9.3° | 180.0° |
| C32 | O31 | C28 | C29 | 171.0° | 0.0° |
| O31 | C32 | H321 | H323 | 120.0° | 120.0° |
| O31 | C32 | H321 | H322 | 120.0° | 120.0° |
| O31 | C32 | H323 | H322 | 120.0° | 120.0° |
| C43 | C40 | C42 | C41 | 106.3° | 107.5° |
| C43 | C40 | C42 | S37 | 147.6° | 145.0° |
| C43 | C40 | C41 | S37 | 145.9° | 145.0° |
| C43 | C40 | S37 | O39 | 68.4° | 145.9° |
| C43 | C40 | S37 | N35 | 50.3° | 34.3° |
| C43 | C40 | S37 | O38 | 173.9° | 77.3° |
| C43 | C40 | C41 | H412 | 1.2° | 145.0° |
| C43 | C40 | C41 | H411 | 142.3° | 0.0° |
| C43 | C40 | C42 | H422 | 3.2° | 0.1° |
| C43 | C40 | C42 | H421 | 144.3° | 145.0° |
| C40 | C43 | H431 | H433 | 120.0° | 120.1° |
| C40 | C43 | H431 | H432 | 120.0° | 119.9° |
| C40 | C43 | H433 | H432 | 120.0° | 120.0° |
| C40 | C42 | C41 | H422 | 109.5° | 107.5° |
| C40 | C42 | C41 | H421 | 109.4° | 107.5° |
| C42 | C40 | C41 | S37 | 105.9° | 107.5° |
| C42 | C40 | S37 | O39 | 79.0° | 0.3° |
| C42 | C40 | S37 | N35 | 162.3° | 111.3° |
| C42 | C40 | S37 | O38 | 38.8° | 137.0° |
| C40 | C42 | C41 | H412 | 109.4° | 107.5° |
| C40 | C42 | C41 | H411 | 109.4° | 107.5° |
| C40 | C42 | H422 | H421 | 144.8° | 145.8° |
| C42 | C40 | C43 | H431 | 180.0° | 128.6° |
| C42 | C40 | C43 | H433 | 60.0° | 111.3° |
| C42 | C40 | C43 | H432 | 60.0° | 8.7° |
| C42 | C41 | H412 | H411 | 144.8° | 145.7° |
| C41 | C42 | H422 | H421 | 144.8° | 145.6° |
| C19 | C50 | C48 | H502 | 120.1° | 120.0° |
| C19 | C50 | C48 | H501 | 120.1° | 120.0° |
| C50 | C19 | C18 | H191 | 119.7° | 120.0° |
| C50 | C19 | C18 | H192 | 119.7° | 120.1° |
| C19 | C50 | C48 | C47 | 56.5° | 68.9° |
| C50 | C19 | C18 | C11 | 172.3° | 146.9° |
| C50 | C19 | C18 | H182 | 52.1° | 93.1° |
| C50 | C19 | C18 | H181 | 67.5° | 26.9° |
| C50 | C19 | H191 | H192 | 121.0° | 120.0° |
| C19 | C50 | C48 | H482 | 64.0° | 171.1° |
| C19 | C50 | C48 | H481 | 177.0° | 51.0° |
| C19 | C50 | H502 | H501 | 119.5° | 120.1° |
| C48 | C50 | C19 | C18 | 105.8° | 169.1° |
| C50 | C48 | C47 | H482 | 120.5° | 120.0° |
| C50 | C48 | C47 | H481 | 120.5° | 120.0° |
| C50 | C48 | C47 | C46 | 172.1° | 164.0° |
| C48 | C50 | C19 | H191 | 134.6° | 49.2° |
| C48 | C50 | C19 | H192 | 13.9° | 70.8° |
| C50 | C48 | C47 | H472 | 51.6° | 44.2° |
| C50 | C48 | C47 | H471 | 67.4° | 75.8° |
| C50 | C48 | H482 | H481 | 118.5° | 120.1° |
| C48 | C50 | H502 | H501 | 119.6° | 120.0° |
| O31 | C28 | C27 | C29 | 179.8° | 180.0° |
| O31 | C28 | C27 | C23 | 180.0° | 180.0° |
| O31 | C28 | C29 | C30 | 179.9° | 180.0° |
| O31 | C28 | C27 | H271 | 0.0° | 0.0° |
| O31 | C28 | C29 | H291 | 0.1° | 0.0° |
| C28 | O31 | C32 | H321 | 180.0° | 180.0° |
| C28 | O31 | C32 | H323 | 60.0° | 60.1° |
| C28 | O31 | C32 | H322 | 60.0° | 60.0° |
| C19 | C18 | C11 | H182 | 120.2° | 120.1° |
| C19 | C18 | C11 | H181 | 120.2° | 120.0° |
| C19 | C18 | C11 | C10 | 60.2° | 47.0° |
| C19 | C18 | C11 | N13 | 178.3° | 167.0° |
| C19 | C18 | C11 | H111 | 60.2° | 73.0° |
| C19 | C18 | H182 | H181 | 119.4° | 119.9° |
| C18 | C19 | H191 | H192 | 121.0° | 120.0° |
| C18 | C19 | C50 | H502 | 134.1° | 70.9° |
| C18 | C19 | C50 | H501 | 14.4° | 49.2° |
| C41 | C40 | S37 | O39 | 146.4° | 68.4° |
| C41 | C40 | S37 | N35 | 94.8° | 180.0° |
| C41 | C40 | S37 | O38 | 28.7° | 68.3° |
| C40 | C41 | H412 | H411 | 144.8° | 145.7° |
| C41 | C40 | C43 | H431 | 111.4° | 59.9° |
| C41 | C40 | C43 | H433 | 128.6° | 180.0° |
| C41 | C40 | C43 | H432 | 8.6° | 60.0° |
| C40 | S37 | O39 | N35 | 114.3° | 111.7° |
| C40 | S37 | O39 | O38 | 123.0° | 131.5° |
| C40 | S37 | N35 | O38 | 123.8° | 116.1° |
| C40 | S37 | N35 | C34 | 173.6° | 65.0° |
| S37 | C40 | C41 | H412 | 144.7° | 0.0° |
| S37 | C40 | C41 | H411 | 3.6° | 145.0° |
| S37 | C40 | C42 | H422 | 144.5° | 145.0° |
| S37 | C40 | C42 | H421 | 3.3° | 0.1° |
| S37 | C40 | C43 | H431 | 33.4° | 85.7° |
| S37 | C40 | C43 | H433 | 86.6° | 34.4° |
| S37 | C40 | C43 | H432 | 153.4° | 154.4° |
| C40 | S37 | N35 | H351 | 6.4° | 115.0° |
| C48 | C47 | C46 | H472 | 120.5° | 119.9° |
| C48 | C47 | C46 | H471 | 120.5° | 120.3° |
| C48 | C47 | C46 | C45 | 134.9° | 176.3° |
| C48 | C47 | C46 | H461 | 45.1° | 4.0° |
| C48 | C47 | H472 | H471 | 118.5° | 120.2° |
| C47 | C48 | H482 | H481 | 118.5° | 120.0° |
| C47 | C48 | C50 | H502 | 176.6° | 171.1° |
| C47 | C48 | C50 | H501 | 63.6° | 51.0° |
| C28 | C27 | C23 | H271 | 180.0° | 180.0° |
| C28 | C27 | C23 | N22 | 180.0° | 179.9° |
| C28 | C27 | C23 | C24 | 0.2° | 0.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H291 | 179.9° | 180.0° |
| C23 | C27 | C28 | C29 | 0.3° | 0.0° |
| C27 | C23 | N22 | C24 | 179.8° | 179.9° |
| C27 | C23 | N22 | C21 | 179.9° | 180.0° |
| C27 | C23 | C24 | C30 | 0.1° | 0.0° |
| C27 | C23 | C24 | N25 | 179.9° | 180.0° |
| C03 | C04 | N05 | H041 | 118.0° | 119.5° |
| C03 | C04 | N05 | H042 | 118.0° | 119.4° |
| C04 | C03 | C02 | O20 | 103.6° | 119.2° |
| C04 | C03 | C02 | H031 | 116.9° | 119.1° |
| C04 | C03 | O20 | H031 | 111.9° | 121.6° |
| C04 | C03 | C02 | C01 | 53.1° | 0.8° |
| C03 | C04 | N05 | C01 | 26.4° | 18.9° |
| C03 | C04 | N05 | C10 | 161.1° | 160.7° |
| C04 | C03 | O20 | C21 | 165.3° | 93.3° |
| C04 | C03 | C02 | H022 | 171.9° | 120.0° |
| C04 | C03 | C02 | H021 | 65.6° | 118.3° |
| C03 | C04 | H041 | H042 | 125.5° | 120.8° |
| N05 | C04 | C03 | C02 | 53.4° | 11.8° |
| N05 | C04 | C03 | O20 | 71.0° | 131.1° |
| C04 | N05 | C01 | C02 | 0.1° | 18.4° |
| C04 | N05 | C10 | C11 | 4.5° | 1.8° |
| C04 | N05 | C01 | C10 | 172.3° | 179.6° |
| C04 | N05 | C01 | C06 | 130.6° | 138.0° |
| C04 | N05 | C10 | O12 | 176.6° | 178.5° |
| C04 | N05 | C01 | H011 | 114.0° | 101.6° |
| N05 | C04 | C03 | H031 | 174.5° | 107.3° |
| N05 | C04 | H041 | H042 | 125.5° | 121.0° |
| O39 | S37 | N35 | O38 | 117.8° | 127.8° |
| O39 | S37 | N35 | C34 | 55.2° | 178.9° |
| O39 | S37 | N35 | H351 | 124.9° | 1.0° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C28 | C29 | C30 | C24 | 0.0° | 0.0° |
| C29 | C28 | C27 | H271 | 179.7° | 180.0° |
| C28 | C29 | C30 | H301 | 180.0° | 180.0° |
| C02 | C03 | O20 | H031 | 140.5° | 121.7° |
| C03 | C02 | C01 | H022 | 118.7° | 119.1° |
| C03 | C02 | C01 | H021 | 118.7° | 119.2° |
| C03 | C02 | C01 | N05 | 36.1° | 10.5° |
| C02 | C03 | O20 | C21 | 87.1° | 150.0° |
| C03 | C02 | C01 | C06 | 145.3° | 129.4° |
| C03 | C02 | C01 | H011 | 77.3° | 109.3° |
| C03 | C02 | H022 | H021 | 123.6° | 121.7° |
| C02 | C03 | C04 | H041 | 64.7° | 131.4° |
| C02 | C03 | C04 | H042 | 171.4° | 107.7° |
| O20 | C03 | C02 | C01 | 50.5° | 120.1° |
| C03 | O20 | C21 | N22 | 14.9° | 0.3° |
| C03 | O20 | C21 | C26 | 164.4° | 180.0° |
| O20 | C03 | C02 | H022 | 68.2° | 120.8° |
| O20 | C03 | C02 | H021 | 169.3° | 0.9° |
| O20 | C03 | C04 | H041 | 171.0° | 109.4° |
| O20 | C03 | C04 | H042 | 47.1° | 11.6° |
| C02 | C01 | C06 | O07 | 64.8° | 66.6° |
| C02 | C01 | N05 | C06 | 130.6° | 119.6° |
| C02 | C01 | N05 | H011 | 114.1° | 120.0° |
| C02 | C01 | N05 | C10 | 172.3° | 161.2° |
| C02 | C01 | C06 | H011 | 136.7° | 121.5° |
| C02 | C01 | C06 | N08 | 121.0° | 113.4° |
| C01 | C02 | H022 | H021 | 123.6° | 121.7° |
| C01 | C02 | C03 | H031 | 170.0° | 118.3° |
| C18 | C11 | C10 | N13 | 117.1° | 120.0° |
| C18 | C11 | C10 | H111 | 120.4° | 120.0° |
| C18 | C11 | N13 | H111 | 120.5° | 120.0° |
| C18 | C11 | C10 | N05 | 120.1° | 175.4° |
| C18 | C11 | C10 | O12 | 60.9° | 4.8° |
| C18 | C11 | N13 | C14 | 158.0° | 86.4° |
| C11 | C18 | H182 | H181 | 119.4° | 119.9° |
| C11 | C18 | C19 | H191 | 68.0° | 26.9° |
| C11 | C18 | C19 | H192 | 52.6° | 93.0° |
| C18 | C11 | N13 | H131 | 22.0° | 93.6° |
| C23 | N22 | C21 | O20 | 179.2° | 179.7° |
| C23 | N22 | C21 | C26 | 0.1° | 0.0° |
| N22 | C23 | C24 | C30 | 179.9° | 180.0° |
| N22 | C23 | C24 | N25 | 0.1° | 0.1° |
| N22 | C23 | C27 | H271 | 0.0° | 0.1° |
| C21 | N22 | C23 | C24 | 0.1° | 0.0° |
| N22 | C21 | O20 | C26 | 179.3° | 179.7° |
| N22 | C21 | C26 | N25 | 0.2° | 0.0° |
| N22 | C21 | C26 | C33 | 179.8° | 180.0° |
| S37 | N35 | C34 | H351 | 180.0° | 179.9° |
| S37 | N35 | C34 | O36 | 2.2° | 2.5° |
| S37 | N35 | C34 | C09 | 179.7° | 177.6° |
| O38 | S37 | N35 | C34 | 62.7° | 51.1° |
| O38 | S37 | N35 | H351 | 117.3° | 128.9° |
| O07 | C06 | C01 | N05 | 45.6° | 51.6° |
| O07 | C06 | C01 | N08 | 174.2° | 179.9° |
| O07 | C06 | N08 | C09 | 0.4° | 7.1° |
| O07 | C06 | C01 | H011 | 158.5° | 172.0° |
| O07 | C06 | N08 | H081 | 179.6° | 173.0° |
| C23 | C24 | C30 | C29 | 0.1° | 0.1° |
| C23 | C24 | C30 | N25 | 180.0° | 180.0° |
| C23 | C24 | N25 | C26 | 0.0° | 0.0° |
| C24 | C23 | C27 | H271 | 179.8° | 180.0° |
| C23 | C24 | C30 | H301 | 179.9° | 180.0° |
| C10 | C11 | N13 | H111 | 121.6° | 120.0° |
| C11 | C10 | N05 | C01 | 175.5° | 177.7° |
| C11 | C10 | N05 | O12 | 178.9° | 179.7° |
| C10 | C11 | N13 | C14 | 84.1° | 153.7° |
| C10 | C11 | C18 | H182 | 60.0° | 167.1° |
| C10 | C11 | C18 | H181 | 179.6° | 73.1° |
| C10 | C11 | N13 | H131 | 95.9° | 26.4° |
| N13 | C11 | C10 | N05 | 122.8° | 55.4° |
| N13 | C11 | C10 | O12 | 56.2° | 124.8° |
| C11 | N13 | C14 | O16 | 4.3° | 5.0° |
| C11 | N13 | C14 | H131 | 180.0° | 180.0° |
| C11 | N13 | C14 | O15 | 174.8° | 175.0° |
| N13 | C11 | C18 | H182 | 58.1° | 72.9° |
| N13 | C11 | C18 | H181 | 61.5° | 47.0° |
| N05 | C01 | C06 | H011 | 112.9° | 120.3° |
| N05 | C01 | C06 | N08 | 128.6° | 128.4° |
| C01 | N05 | C10 | O12 | 5.6° | 2.0° |
| N05 | C01 | C02 | H022 | 154.8° | 108.7° |
| N05 | C01 | C02 | H021 | 82.7° | 129.6° |
| C01 | N05 | C04 | H041 | 91.7° | 138.5° |
| C01 | N05 | C04 | H042 | 144.4° | 100.5° |
| C10 | N05 | C01 | C06 | 41.7° | 41.6° |
| C10 | N05 | C01 | H011 | 73.7° | 78.8° |
| C10 | N05 | C04 | H041 | 80.9° | 41.1° |
| C10 | N05 | C04 | H042 | 43.1° | 79.9° |
| N05 | C10 | C11 | H111 | 0.3° | 64.5° |
| O20 | C21 | C26 | N25 | 179.1° | 179.7° |
| O20 | C21 | C26 | C33 | 0.6° | 0.3° |
| C21 | O20 | C03 | H031 | 53.4° | 28.3° |
| C47 | C46 | C45 | H461 | 180.0° | 179.8° |
| C47 | C46 | C45 | C44 | 3.3° | 0.2° |
| C47 | C46 | C45 | H451 | 176.7° | 179.9° |
| C46 | C47 | H472 | H471 | 118.5° | 119.8° |
| C46 | C47 | C48 | H482 | 67.4° | 76.0° |
| C46 | C47 | C48 | H481 | 51.6° | 44.1° |
| N35 | C34 | O36 | C09 | 178.0° | 179.9° |
| N35 | C34 | C09 | N08 | 13.3° | 58.6° |
| N35 | C34 | C09 | C44 | 148.9° | 157.8° |
| N35 | C34 | C09 | C49 | 150.2° | 88.5° |
| C01 | C06 | N08 | C09 | 173.8° | 173.0° |
| C06 | C01 | C02 | H022 | 96.0° | 10.2° |
| C06 | C01 | C02 | H021 | 26.5° | 111.5° |
| C01 | C06 | N08 | H081 | 6.2° | 6.9° |
| C29 | C30 | C24 | H301 | 180.0° | 180.0° |
| C29 | C30 | C24 | N25 | 179.9° | 180.0° |
| C21 | C26 | N25 | C24 | 0.1° | 0.0° |
| C21 | C26 | N25 | C33 | 179.7° | 180.0° |
| C21 | C26 | C33 | H333 | 179.7° | 90.0° |
| C21 | C26 | C33 | H332 | 59.6° | 150.0° |
| C21 | C26 | C33 | H331 | 60.3° | 30.0° |
| C06 | N08 | C09 | C34 | 85.4° | 22.8° |
| C06 | N08 | C09 | H081 | 180.0° | 179.9° |
| C06 | N08 | C09 | C44 | 74.3° | 121.5° |
| C06 | N08 | C09 | C49 | 147.4° | 170.2° |
| N08 | C06 | C01 | H011 | 15.7° | 8.1° |
| O12 | C10 | C11 | H111 | 178.7° | 115.2° |
| O16 | C14 | N13 | O15 | 179.2° | 180.0° |
| O16 | C14 | O15 | C17 | 2.1° | 0.0° |
| O16 | C14 | N13 | H131 | 175.7° | 175.0° |
| C46 | C45 | C44 | H451 | 180.0° | 179.9° |
| C46 | C45 | C44 | C09 | 107.4° | 104.0° |
| C46 | C45 | C44 | C49 | 178.3° | 172.7° |
| C46 | C45 | C44 | H441 | 47.3° | 40.9° |
| C45 | C46 | C47 | H472 | 104.6° | 56.4° |
| C45 | C46 | C47 | H471 | 14.4° | 63.5° |
| N13 | C14 | O15 | C17 | 178.8° | 180.0° |
| C14 | N13 | C11 | H111 | 37.5° | 33.7° |
| C30 | C24 | N25 | C26 | 180.0° | 180.0° |
| C24 | C30 | C29 | H291 | 180.0° | 180.0° |
| C24 | N25 | C26 | C33 | 179.8° | 180.0° |
| N25 | C24 | C30 | H301 | 0.0° | 0.0° |
| C14 | O15 | C17 | C51 | 69.8° | 150.0° |
| C14 | O15 | C17 | C53 | 168.9° | 112.5° |
| C14 | O15 | C17 | H171 | 63.1° | 18.8° |
| O15 | C14 | N13 | H131 | 5.2° | 4.9° |
| O36 | C34 | C09 | N08 | 164.7° | 121.4° |
| O36 | C34 | C09 | C44 | 33.1° | 22.2° |
| O36 | C34 | C09 | C49 | 27.8° | 91.4° |
| O36 | C34 | N35 | H351 | 177.8° | 177.6° |
| C34 | C09 | N08 | C44 | 159.6° | 144.3° |
| C34 | C09 | N08 | C49 | 127.2° | 147.4° |
| C34 | C09 | C44 | C45 | 11.5° | 0.2° |
| C34 | C09 | C44 | C49 | 89.7° | 108.3° |
| C34 | C09 | C44 | H441 | 166.1° | 144.5° |
| C34 | C09 | C49 | H491 | 139.9° | 144.7° |
| C34 | C09 | C49 | H492 | 1.1° | 0.3° |
| C34 | C09 | N08 | H081 | 94.6° | 157.2° |
| C09 | C34 | N35 | H351 | 0.3° | 2.3° |
| N08 | C09 | C44 | C45 | 148.8° | 143.1° |
| N08 | C09 | C44 | C49 | 110.0° | 108.4° |
| N08 | C09 | C44 | H441 | 5.8° | 1.2° |
| N08 | C09 | C49 | H491 | 6.2° | 1.7° |
| N08 | C09 | C49 | H492 | 134.8° | 146.7° |
| N25 | C26 | C33 | H333 | 0.0° | 90.0° |
| N25 | C26 | C33 | H332 | 120.0° | 30.0° |
| N25 | C26 | C33 | H331 | 120.0° | 150.0° |
| C26 | C33 | H333 | H332 | 120.0° | 120.0° |
| C26 | C33 | H333 | H331 | 120.0° | 120.0° |
| C26 | C33 | H332 | H331 | 120.0° | 120.0° |
| C45 | C44 | C09 | C49 | 101.2° | 108.5° |
| C45 | C44 | C09 | H441 | 154.6° | 144.3° |
| C45 | C44 | C49 | H441 | 130.5° | 145.9° |
| C44 | C45 | C46 | H461 | 176.7° | 180.0° |
| C45 | C44 | C49 | H491 | 124.8° | 145.8° |
| C45 | C44 | C49 | H492 | 16.2° | 0.8° |
| C09 | C44 | C49 | H441 | 103.8° | 107.4° |
| C09 | C44 | C45 | H451 | 72.6° | 75.9° |
| C44 | C09 | C49 | H491 | 109.5° | 107.4° |
| C44 | C09 | C49 | H492 | 109.5° | 107.6° |
| C44 | C09 | N08 | H081 | 105.8° | 58.4° |
| C09 | C49 | H491 | H492 | 144.7° | 145.7° |
| C49 | C09 | N08 | H081 | 32.6° | 9.9° |
| O15 | C17 | C51 | C53 | 109.3° | 114.5° |
| O15 | C17 | C51 | H171 | 134.4° | 130.9° |
| O15 | C17 | C53 | H171 | 129.8° | 130.8° |
| O15 | C17 | C51 | C52 | 108.1° | 140.0° |
| O15 | C17 | C53 | C52 | 112.5° | 140.0° |
| O15 | C17 | C51 | H511 | 135.5° | 105.4° |
| O15 | C17 | C51 | H512 | 8.2° | 25.4° |
| O15 | C17 | C53 | H532 | 3.8° | 25.5° |
| O15 | C17 | C53 | H531 | 131.2° | 105.5° |
| C49 | C44 | C45 | H451 | 1.7° | 7.3° |
| C44 | C49 | H491 | H492 | 144.7° | 145.7° |
| C51 | C17 | C53 | H171 | 116.4° | 114.6° |
| C17 | C51 | C52 | H511 | 116.3° | 114.5° |
| C17 | C51 | C52 | H512 | 116.3° | 114.5° |
| C51 | C17 | C53 | C52 | 1.2° | 25.4° |
| C17 | C51 | C52 | F55 | 116.0° | 89.2° |
| C17 | C51 | C52 | F54 | 112.7° | 140.1° |
| C17 | C51 | H511 | H512 | 129.8° | 131.2° |
| C51 | C17 | C53 | H532 | 117.5° | 89.1° |
| C51 | C17 | C53 | H531 | 115.0° | 139.9° |
| C17 | C53 | C52 | H532 | 116.2° | 114.6° |
| C17 | C53 | C52 | H531 | 116.2° | 114.6° |
| C17 | C53 | C52 | F55 | 117.2° | 89.1° |
| C17 | C53 | C52 | F54 | 111.4° | 140.0° |
| C53 | C17 | C51 | H511 | 115.1° | 140.0° |
| C53 | C17 | C51 | H512 | 117.5° | 89.1° |
| C17 | C53 | H532 | H531 | 129.9° | 131.3° |
| C51 | C52 | C53 | F55 | 116.0° | 114.6° |
| C51 | C52 | C53 | F54 | 112.6° | 114.5° |
| C51 | C52 | F55 | F54 | 128.9° | 131.1° |
| C52 | C51 | C17 | H171 | 117.5° | 89.1° |
| C52 | C51 | H511 | H512 | 129.8° | 131.3° |
| C51 | C52 | C53 | H532 | 117.5° | 89.1° |
| C51 | C52 | C53 | H531 | 115.0° | 140.0° |
| C53 | C52 | F55 | F54 | 129.6° | 131.3° |
| C52 | C53 | C17 | H171 | 117.7° | 89.1° |
| C53 | C52 | C51 | H511 | 115.1° | 140.0° |
| C53 | C52 | C51 | H512 | 117.6° | 89.1° |
| C52 | C53 | H532 | H531 | 130.0° | 131.2° |
| F55 | C52 | C51 | H511 | 0.3° | 25.4° |
| F55 | C52 | C51 | H512 | 127.7° | 156.3° |
| F55 | C52 | C53 | H532 | 126.5° | 156.3° |
| F55 | C52 | C53 | H531 | 1.0° | 25.4° |
| F54 | C52 | C51 | H511 | 131.0° | 105.4° |
| F54 | C52 | C51 | H512 | 3.7° | 25.6° |
| F54 | C52 | C53 | H532 | 4.8° | 25.4° |
| F54 | C52 | C53 | H531 | 132.4° | 105.5° |
| H171 | C17 | C51 | H511 | 1.2° | 25.4° |
| H171 | C17 | C51 | H512 | 126.2° | 156.3° |
| H171 | C17 | C53 | H532 | 126.1° | 156.3° |
| H171 | C17 | C53 | H531 | 1.4° | 25.4° |
| H011 | C01 | C02 | H022 | 41.4° | 131.6° |
| H011 | C01 | C02 | H021 | 163.9° | 9.9° |
| H022 | C02 | C03 | H031 | 71.3° | 0.8° |
| H021 | C02 | C03 | H031 | 51.2° | 122.6° |
| H031 | C03 | C04 | H041 | 56.4° | 12.3° |
| H031 | C03 | C04 | H042 | 67.5° | 133.2° |
| H111 | C11 | C18 | H182 | 179.6° | 47.1° |
| H111 | C11 | C18 | H181 | 60.0° | 166.9° |
| H111 | C11 | N13 | H131 | 142.5° | 146.4° |
| H182 | C18 | C19 | H191 | 171.8° | 146.9° |
| H182 | C18 | C19 | H192 | 67.6° | 27.0° |
| H181 | C18 | C19 | H191 | 52.2° | 93.1° |
| H181 | C18 | C19 | H192 | 172.8° | 146.9° |
| H191 | C19 | C50 | H502 | 14.4° | 169.1° |
| H191 | C19 | C50 | H501 | 105.3° | 70.8° |
| H192 | C19 | C50 | H502 | 106.2° | 49.1° |
| H192 | C19 | C50 | H501 | 134.1° | 169.2° |
| H291 | C29 | C30 | H301 | 0.0° | 0.0° |
| H321 | C32 | H323 | H322 | 120.0° | 120.0° |
| H333 | C33 | H332 | H331 | 120.0° | 120.0° |
| H412 | C41 | C42 | H422 | 0.0° | 145.0° |
| H412 | C41 | C42 | H421 | 141.1° | 0.0° |
| H411 | C41 | C42 | H422 | 141.1° | 0.0° |
| H411 | C41 | C42 | H421 | 0.0° | 145.0° |
| H431 | C43 | H433 | H432 | 120.0° | 120.0° |
| H441 | C44 | C45 | H451 | 132.7° | 139.2° |
| H441 | C44 | C49 | H491 | 5.7° | 0.1° |
| H441 | C44 | C49 | H492 | 146.7° | 145.1° |
| H451 | C45 | C46 | H461 | 3.3° | 0.1° |
| H461 | C46 | C47 | H472 | 75.4° | 123.9° |
| H461 | C46 | C47 | H471 | 165.6° | 116.3° |
| H472 | C47 | C48 | H482 | 172.1° | 164.2° |
| H472 | C47 | C48 | H481 | 68.9° | 75.8° |
| H471 | C47 | C48 | H482 | 53.1° | 44.2° |
| H471 | C47 | C48 | H481 | 172.1° | 164.2° |
| H482 | C48 | C50 | H502 | 56.1° | 51.1° |
| H482 | C48 | C50 | H501 | 175.9° | 68.9° |
| H481 | C48 | C50 | H502 | 62.9° | 69.0° |
| H481 | C48 | C50 | H501 | 56.9° | 171.0° |
