ZJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C45 | doub | 1.36Å | 1.36Å | |
| C46 | C47 | sing | 1.55Å | 1.55Å | |
| C45 | C44 | sing | 1.54Å | 1.54Å | |
| C48 | C47 | sing | 1.55Å | 1.55Å | |
| C48 | C50 | sing | 1.56Å | 1.56Å | |
| O38 | S37 | doub | 1.49Å | 1.49Å | |
| O36 | C34 | doub | 1.20Å | 1.20Å | |
| O39 | S37 | doub | 1.47Å | 1.47Å | |
| C50 | C19 | sing | 1.56Å | 1.56Å | |
| C44 | C49 | sing | 1.53Å | 1.53Å | |
| C44 | C09 | sing | 1.54Å | 1.54Å | |
| C34 | C09 | sing | 1.52Å | 1.52Å | |
| C34 | N35 | sing | 1.44Å | 1.44Å | |
| S37 | N35 | sing | 1.66Å | 1.66Å | |
| S37 | C40 | sing | 1.81Å | 1.81Å | |
| C49 | C09 | sing | 1.54Å | 1.54Å | |
| C09 | N08 | sing | 1.49Å | 1.49Å | |
| C41 | C40 | sing | 1.52Å | 1.52Å | |
| C41 | C42 | sing | 1.55Å | 1.55Å | |
| C19 | C18 | sing | 1.57Å | 1.57Å | |
| C40 | C43 | sing | 1.54Å | 1.54Å | |
| C40 | C42 | sing | 1.53Å | 1.53Å | |
| C18 | C11 | sing | 1.53Å | 1.53Å | |
| O07 | C06 | doub | 1.20Å | 1.20Å | |
| N08 | C06 | sing | 1.47Å | 1.47Å | |
| O12 | C10 | doub | 1.20Å | 1.20Å | |
| C06 | C01 | sing | 1.60Å | 1.60Å | |
| C11 | C10 | sing | 1.55Å | 1.55Å | |
| C11 | N13 | sing | 1.44Å | 1.44Å | |
| C10 | N05 | sing | 1.51Å | 1.51Å | |
| N13 | C14 | sing | 1.46Å | 1.46Å | |
| N05 | C01 | sing | 1.60Å | 1.60Å | |
| N05 | C04 | sing | 1.54Å | 1.54Å | |
| C01 | C02 | sing | 1.28Å | 1.28Å | |
| C14 | O15 | sing | 1.42Å | 1.42Å | |
| C14 | O16 | doub | 1.20Å | 1.20Å | |
| C02 | C03 | sing | 1.65Å | 1.65Å | |
| C04 | C03 | sing | 1.30Å | 1.30Å | |
| O15 | C17 | sing | 1.34Å | 1.34Å | |
| C03 | O20 | sing | 1.46Å | 1.46Å | |
| C17 | C53 | sing | 1.52Å | 1.52Å | |
| C17 | C51 | sing | 1.51Å | 1.51Å | |
| O20 | C21 | sing | 1.40Å | 1.40Å | |
| C53 | C52 | sing | 1.51Å | 1.51Å | |
| C51 | C52 | sing | 1.52Å | 1.52Å | |
| C21 | N22 | doub | 1.45Å | 1.45Å | Aromatic |
| C21 | C26 | sing | 1.53Å | 1.53Å | Aromatic |
| C33 | C26 | sing | 1.53Å | 1.53Å | |
| N22 | C23 | sing | 1.47Å | 1.47Å | Aromatic |
| C26 | N25 | doub | 1.45Å | 1.45Å | Aromatic |
| C23 | C27 | doub | 1.54Å | 1.54Å | Aromatic |
| C23 | C24 | sing | 1.50Å | 1.50Å | Aromatic |
| N25 | C24 | sing | 1.46Å | 1.46Å | Aromatic |
| C27 | C28 | sing | 1.55Å | 1.55Å | Aromatic |
| C24 | C30 | doub | 1.56Å | 1.56Å | Aromatic |
| C32 | O31 | sing | 1.41Å | 1.41Å | |
| C28 | O31 | sing | 1.39Å | 1.39Å | |
| C28 | C29 | doub | 1.53Å | 1.53Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.53Å | Aromatic |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C01 | H011 | sing | 1.10Å | 1.10Å | |
| C02 | H021 | sing | 1.10Å | 1.10Å | |
| C02 | H022 | sing | 1.10Å | 1.10Å | |
| C03 | H031 | sing | 1.10Å | 1.10Å | |
| C04 | H042 | sing | 1.10Å | 1.10Å | |
| C04 | H041 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | 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 | H332 | sing | 1.10Å | 1.10Å | |
| C33 | H333 | sing | 1.10Å | 1.10Å | |
| C33 | H331 | 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 | H433 | sing | 1.10Å | 1.10Å | |
| C43 | H431 | sing | 1.10Å | 1.10Å | |
| C43 | H432 | 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 | H471 | sing | 1.10Å | 1.10Å | |
| C47 | H472 | sing | 1.10Å | 1.10Å | |
| C48 | H482 | sing | 1.10Å | 1.10Å | |
| C48 | H481 | sing | 1.10Å | 1.10Å | |
| C49 | H491 | sing | 1.10Å | 1.10Å | |
| C49 | H492 | sing | 1.10Å | 1.10Å | |
| C50 | H501 | sing | 1.10Å | 1.10Å | |
| C50 | H502 | sing | 1.10Å | 1.10Å | |
| C51 | H512 | sing | 1.10Å | 1.10Å | |
| C51 | H511 | sing | 1.10Å | 1.10Å | |
| C52 | H521 | sing | 1.10Å | 1.10Å | |
| C52 | H522 | sing | 1.10Å | 1.10Å | |
| C53 | H532 | sing | 1.10Å | 1.10Å | |
| C53 | H531 | 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) |
| C45 | C46 | C47 | 122.8° | 122.8° |
| C46 | C45 | C44 | 122.8° | 122.8° |
| C46 | C45 | H451 | 118.6° | 118.6° |
| C45 | C46 | H461 | 118.6° | 118.6° |
| C46 | C47 | C48 | 110.7° | 110.7° |
| C47 | C46 | H461 | 118.6° | 118.6° |
| C46 | C47 | H471 | 109.2° | 109.2° |
| C46 | C47 | H472 | 109.1° | 109.1° |
| C45 | C44 | C49 | 122.5° | 122.5° |
| C45 | C44 | C09 | 135.0° | 135.0° |
| C45 | C44 | H441 | 109.7° | 109.7° |
| C44 | C45 | H451 | 118.6° | 118.6° |
| C47 | C48 | C50 | 110.7° | 110.7° |
| C48 | C47 | H471 | 109.2° | 109.2° |
| C48 | C47 | H472 | 109.2° | 109.2° |
| C47 | C48 | H482 | 109.2° | 109.2° |
| C47 | C48 | H481 | 109.2° | 109.2° |
| C48 | C50 | C19 | 109.5° | 109.5° |
| C50 | C48 | H482 | 109.2° | 109.2° |
| C50 | C48 | H481 | 109.2° | 109.2° |
| C48 | C50 | H501 | 109.5° | 109.5° |
| C48 | C50 | H502 | 109.4° | 109.4° |
| O38 | S37 | O39 | 105.9° | 105.9° |
| O38 | S37 | N35 | 110.6° | 110.6° |
| O38 | S37 | C40 | 108.1° | 108.1° |
| O36 | C34 | C09 | 123.8° | 123.8° |
| O36 | C34 | N35 | 120.6° | 120.6° |
| O39 | S37 | N35 | 113.1° | 113.1° |
| O39 | S37 | C40 | 113.6° | 113.6° |
| C50 | C19 | C18 | 107.9° | 107.9° |
| C50 | C19 | H192 | 109.9° | 109.9° |
| C50 | C19 | H191 | 109.9° | 109.9° |
| C19 | C50 | H501 | 109.4° | 109.4° |
| C19 | C50 | H502 | 109.5° | 109.5° |
| C49 | C44 | C09 | 60.1° | 60.1° |
| C44 | C49 | C09 | 60.0° | 60.0° |
| C49 | C44 | H441 | 109.9° | 109.9° |
| C44 | C49 | H491 | 120.0° | 120.0° |
| C44 | C49 | H492 | 120.0° | 120.0° |
| C44 | C09 | C34 | 108.8° | 108.8° |
| C44 | C09 | C49 | 59.9° | 59.9° |
| C44 | C09 | N08 | 125.2° | 125.2° |
| C09 | C44 | H441 | 109.8° | 109.8° |
| C09 | C34 | N35 | 115.6° | 115.6° |
| C34 | C09 | C49 | 108.2° | 108.2° |
| C34 | C09 | N08 | 116.6° | 116.6° |
| C34 | N35 | S37 | 116.5° | 116.5° |
| C34 | N35 | H351 | 121.8° | 121.8° |
| N35 | S37 | C40 | 105.4° | 105.4° |
| S37 | N35 | H351 | 121.7° | 121.7° |
| S37 | C40 | C41 | 114.2° | 114.2° |
| S37 | C40 | C43 | 119.2° | 119.2° |
| S37 | C40 | C42 | 114.6° | 114.6° |
| C49 | C09 | N08 | 125.5° | 125.5° |
| C09 | C49 | H491 | 120.0° | 120.0° |
| C09 | C49 | H492 | 120.0° | 120.0° |
| C09 | N08 | C06 | 119.6° | 119.6° |
| C09 | N08 | H081 | 120.2° | 120.2° |
| C40 | C41 | C42 | 59.8° | 59.8° |
| C41 | C40 | C43 | 117.4° | 117.4° |
| C41 | C40 | C42 | 61.0° | 61.0° |
| C40 | C41 | H412 | 120.0° | 120.0° |
| C40 | C41 | H411 | 120.1° | 120.1° |
| C41 | C42 | C40 | 59.2° | 59.2° |
| C42 | C41 | H412 | 120.0° | 120.0° |
| C42 | C41 | H411 | 120.1° | 120.1° |
| C41 | C42 | H421 | 120.1° | 120.1° |
| C41 | C42 | H422 | 120.1° | 120.1° |
| C19 | C18 | C11 | 112.1° | 112.1° |
| C19 | C18 | H182 | 108.8° | 108.8° |
| C19 | C18 | H181 | 108.8° | 108.8° |
| C18 | C19 | H192 | 109.9° | 109.8° |
| C18 | C19 | H191 | 109.8° | 109.8° |
| C43 | C40 | C42 | 117.1° | 117.1° |
| C40 | C43 | H433 | 109.5° | 109.5° |
| C40 | C43 | H431 | 109.5° | 109.5° |
| C40 | C43 | H432 | 109.5° | 109.5° |
| C40 | C42 | H421 | 120.1° | 120.2° |
| C40 | C42 | H422 | 120.2° | 120.2° |
| C18 | C11 | C10 | 110.3° | 110.3° |
| C18 | C11 | N13 | 105.9° | 105.9° |
| C18 | C11 | H111 | 109.0° | 109.0° |
| C11 | C18 | H182 | 108.8° | 108.8° |
| C11 | C18 | H181 | 108.8° | 108.8° |
| O07 | C06 | N08 | 121.7° | 121.7° |
| O07 | C06 | C01 | 122.8° | 122.8° |
| N08 | C06 | C01 | 115.5° | 115.5° |
| C06 | N08 | H081 | 120.2° | 120.2° |
| O12 | C10 | C11 | 120.7° | 120.7° |
| O12 | C10 | N05 | 120.8° | 120.8° |
| C06 | C01 | N05 | 96.6° | 96.6° |
| C06 | C01 | C02 | 119.3° | 119.3° |
| C06 | C01 | H011 | 109.7° | 109.7° |
| C10 | C11 | N13 | 112.5° | 112.5° |
| C11 | C10 | N05 | 118.5° | 118.5° |
| C10 | C11 | H111 | 108.8° | 108.8° |
| C11 | N13 | C14 | 118.6° | 118.6° |
| N13 | C11 | H111 | 110.4° | 110.4° |
| C11 | N13 | H131 | 120.7° | 120.7° |
| C10 | N05 | C01 | 130.1° | 130.1° |
| C10 | N05 | C04 | 125.3° | 125.3° |
| N13 | C14 | O15 | 116.6° | 116.6° |
| N13 | C14 | O16 | 120.4° | 120.4° |
| C14 | N13 | H131 | 120.7° | 120.7° |
| C01 | N05 | C04 | 104.4° | 104.4° |
| N05 | C01 | C02 | 104.1° | 104.1° |
| N05 | C01 | H011 | 109.8° | 109.8° |
| N05 | C04 | C03 | 98.3° | 98.3° |
| N05 | C04 | H042 | 112.2° | 112.2° |
| N05 | C04 | H041 | 112.2° | 112.2° |
| C01 | C02 | C03 | 98.6° | 98.6° |
| C02 | C01 | H011 | 115.0° | 115.0° |
| C01 | C02 | H021 | 112.1° | 112.1° |
| C01 | C02 | H022 | 112.1° | 112.1° |
| O15 | C14 | O16 | 122.9° | 122.9° |
| C14 | O15 | C17 | 113.3° | 113.3° |
| C02 | C03 | C04 | 103.1° | 103.1° |
| C02 | C03 | O20 | 110.4° | 110.4° |
| C03 | C02 | H021 | 112.1° | 112.1° |
| C03 | C02 | H022 | 112.1° | 112.1° |
| C02 | C03 | H031 | 109.6° | 109.6° |
| C04 | C03 | O20 | 105.9° | 105.9° |
| C04 | C03 | H031 | 115.1° | 115.1° |
| C03 | C04 | H042 | 112.2° | 112.2° |
| C03 | C04 | H041 | 112.2° | 112.2° |
| O15 | C17 | C53 | 112.7° | 112.7° |
| O15 | C17 | C51 | 112.7° | 112.7° |
| O15 | C17 | H171 | 115.1° | 115.1° |
| C03 | O20 | C21 | 113.4° | 113.4° |
| O20 | C03 | H031 | 112.3° | 112.3° |
| C53 | C17 | C51 | 89.5° | 89.5° |
| C17 | C53 | C52 | 89.5° | 89.5° |
| C53 | C17 | H171 | 112.1° | 112.1° |
| C17 | C53 | H532 | 114.2° | 114.2° |
| C17 | C53 | H531 | 114.2° | 114.2° |
| C17 | C51 | C52 | 89.6° | 89.6° |
| C51 | C17 | H171 | 112.1° | 112.1° |
| C17 | C51 | H512 | 114.2° | 114.2° |
| C17 | C51 | H511 | 114.2° | 114.2° |
| O20 | C21 | N22 | 120.8° | 120.8° |
| O20 | C21 | C26 | 118.4° | 118.4° |
| C53 | C52 | C51 | 89.5° | 89.5° |
| C53 | C52 | H521 | 114.2° | 114.2° |
| C53 | C52 | H522 | 114.2° | 114.2° |
| C52 | C53 | H532 | 114.2° | 114.2° |
| C52 | C53 | H531 | 114.2° | 114.2° |
| C52 | C51 | H512 | 114.2° | 114.2° |
| C52 | C51 | H511 | 114.2° | 114.2° |
| C51 | C52 | H521 | 114.2° | 114.2° |
| C51 | C52 | H522 | 114.2° | 114.2° |
| N22 | C21 | C26 | 120.8° | 120.8° |
| C21 | N22 | C23 | 118.7° | 118.7° |
| C21 | C26 | C33 | 120.2° | 120.2° |
| C21 | C26 | N25 | 119.7° | 119.7° |
| C33 | C26 | N25 | 120.1° | 120.1° |
| C26 | C33 | H332 | 109.5° | 109.5° |
| C26 | C33 | H333 | 109.5° | 109.5° |
| C26 | C33 | H331 | 109.5° | 109.5° |
| N22 | C23 | C27 | 118.8° | 118.8° |
| N22 | C23 | C24 | 120.5° | 120.5° |
| C26 | N25 | C24 | 119.6° | 119.6° |
| C27 | C23 | C24 | 120.7° | 120.7° |
| C23 | C27 | C28 | 118.9° | 118.9° |
| C23 | C27 | H271 | 120.6° | 120.6° |
| C23 | C24 | N25 | 120.7° | 120.7° |
| C23 | C24 | C30 | 120.6° | 120.6° |
| N25 | C24 | C30 | 118.7° | 118.7° |
| C27 | C28 | O31 | 120.2° | 120.2° |
| C27 | C28 | C29 | 120.4° | 120.4° |
| C28 | C27 | H271 | 120.5° | 120.5° |
| C24 | C30 | C29 | 119.0° | 119.0° |
| C24 | C30 | H301 | 120.5° | 120.5° |
| C32 | O31 | C28 | 114.6° | 114.6° |
| O31 | C32 | H321 | 109.5° | 109.5° |
| O31 | C32 | H323 | 109.5° | 109.5° |
| O31 | C32 | H322 | 109.4° | 109.4° |
| O31 | C28 | C29 | 119.4° | 119.4° |
| C28 | C29 | C30 | 120.4° | 120.4° |
| C28 | C29 | H291 | 119.8° | 119.8° |
| C30 | C29 | H291 | 119.8° | 119.8° |
| C29 | C30 | H301 | 120.5° | 120.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.4° | 109.4° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.4° |
| H321 | C32 | H322 | 109.4° | 109.5° |
| H323 | C32 | H322 | 109.5° | 109.5° |
| H332 | C33 | H333 | 109.5° | 109.5° |
| H332 | C33 | H331 | 109.4° | 109.4° |
| H333 | C33 | H331 | 109.5° | 109.5° |
| H412 | C41 | H411 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H433 | C43 | H431 | 109.4° | 109.4° |
| H433 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H471 | C47 | H472 | 109.5° | 109.5° |
| H482 | C48 | H481 | 109.4° | 109.4° |
| H491 | C49 | H492 | 109.5° | 109.5° |
| H501 | C50 | H502 | 109.5° | 109.5° |
| H512 | C51 | H511 | 109.5° | 109.5° |
| H521 | C52 | H522 | 109.4° | 109.4° |
| H532 | C53 | H531 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C45 | C46 | C47 | H461 | 180.0° | 180.0° |
| C46 | C45 | C44 | H451 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 135.0° | 135.0° |
| C46 | C45 | C44 | C49 | 165.7° | 165.7° |
| C46 | C45 | C44 | C09 | 115.7° | 115.7° |
| C46 | C45 | C44 | H441 | 34.6° | 34.6° |
| C45 | C46 | C47 | H471 | 14.8° | 14.8° |
| C45 | C46 | C47 | H472 | 104.8° | 104.8° |
| C47 | C46 | C45 | C44 | 1.6° | 1.6° |
| C46 | C47 | C48 | H471 | 120.2° | 120.2° |
| C46 | C47 | C48 | H472 | 120.2° | 120.2° |
| C46 | C47 | C48 | C50 | 169.2° | 169.2° |
| C47 | C46 | C45 | H451 | 178.4° | 178.4° |
| C46 | C47 | H471 | H472 | 119.4° | 119.4° |
| C46 | C47 | C48 | H482 | 48.9° | 48.9° |
| C46 | C47 | C48 | H481 | 70.6° | 70.6° |
| C45 | C44 | C49 | C09 | 126.9° | 126.9° |
| C45 | C44 | C49 | H441 | 131.0° | 131.0° |
| C45 | C44 | C09 | H441 | 150.3° | 150.3° |
| C45 | C44 | C09 | C34 | 7.0° | 7.0° |
| C45 | C44 | C09 | N08 | 138.1° | 138.1° |
| C44 | C45 | C46 | H461 | 178.4° | 178.4° |
| C45 | C44 | C49 | H491 | 17.5° | 17.5° |
| C45 | C44 | C49 | H492 | 123.6° | 123.6° |
| C47 | C48 | C50 | H482 | 120.2° | 120.2° |
| C47 | C48 | C50 | H481 | 120.2° | 120.2° |
| C47 | C48 | C50 | C19 | 60.7° | 60.7° |
| C48 | C47 | C46 | H461 | 44.9° | 44.9° |
| C48 | C47 | H471 | H472 | 119.4° | 119.4° |
| C47 | C48 | H482 | H481 | 119.4° | 119.4° |
| C47 | C48 | C50 | H501 | 59.3° | 59.3° |
| C47 | C48 | C50 | H502 | 179.3° | 179.3° |
| C48 | C50 | C19 | H501 | 120.0° | 120.0° |
| C48 | C50 | C19 | H502 | 120.0° | 120.0° |
| C48 | C50 | C19 | C18 | 112.3° | 112.3° |
| C48 | C50 | C19 | H192 | 127.9° | 128.0° |
| C48 | C50 | C19 | H191 | 7.4° | 7.4° |
| C50 | C48 | C47 | H471 | 70.6° | 70.6° |
| C50 | C48 | C47 | H472 | 49.0° | 49.0° |
| C50 | C48 | H482 | H481 | 119.4° | 119.4° |
| C48 | C50 | H501 | H502 | 120.0° | 120.0° |
| O38 | S37 | O39 | N35 | 121.3° | 121.3° |
| O38 | S37 | O39 | C40 | 118.5° | 118.5° |
| O38 | S37 | N35 | C34 | 60.2° | 60.2° |
| O38 | S37 | N35 | C40 | 116.6° | 116.6° |
| O38 | S37 | C40 | C41 | 80.6° | 80.6° |
| O38 | S37 | C40 | C43 | 65.4° | 65.4° |
| O38 | S37 | C40 | C42 | 148.4° | 148.4° |
| O38 | S37 | N35 | H351 | 119.8° | 119.8° |
| O36 | C34 | C09 | C44 | 39.8° | 39.8° |
| O36 | C34 | C09 | N35 | 178.6° | 178.6° |
| O36 | C34 | N35 | S37 | 1.4° | 1.4° |
| O36 | C34 | C09 | C49 | 23.7° | 23.7° |
| O36 | C34 | C09 | N08 | 171.9° | 171.9° |
| O36 | C34 | N35 | H351 | 178.6° | 178.6° |
| O39 | S37 | N35 | C34 | 58.5° | 58.5° |
| O39 | S37 | N35 | C40 | 124.7° | 124.7° |
| O39 | S37 | C40 | C41 | 36.6° | 36.6° |
| O39 | S37 | C40 | C43 | 177.3° | 177.3° |
| O39 | S37 | C40 | C42 | 31.1° | 31.1° |
| O39 | S37 | N35 | H351 | 121.6° | 121.6° |
| C50 | C19 | C18 | H192 | 119.7° | 119.8° |
| C50 | C19 | C18 | H191 | 119.7° | 119.7° |
| C50 | C19 | C18 | C11 | 169.7° | 169.7° |
| C50 | C19 | C18 | H182 | 49.3° | 49.3° |
| C50 | C19 | C18 | H181 | 69.9° | 69.9° |
| C50 | C19 | H192 | H191 | 120.8° | 120.8° |
| C19 | C50 | C48 | H482 | 179.1° | 179.1° |
| C19 | C50 | C48 | H481 | 59.5° | 59.5° |
| C19 | C50 | H501 | H502 | 120.0° | 120.0° |
| C49 | C44 | C09 | H441 | 102.1° | 102.1° |
| C44 | C49 | C09 | C34 | 101.6° | 101.6° |
| C44 | C49 | C09 | H491 | 109.5° | 109.5° |
| C44 | C49 | C09 | H492 | 109.5° | 109.5° |
| C49 | C44 | C09 | N08 | 114.4° | 114.4° |
| C49 | C44 | C45 | H451 | 14.3° | 14.3° |
| C44 | C49 | H491 | H492 | 144.8° | 144.8° |
| C44 | C09 | C34 | N08 | 148.4° | 148.4° |
| C44 | C09 | C34 | N35 | 141.7° | 141.7° |
| C44 | C09 | N08 | C06 | 60.8° | 60.8° |
| C09 | C44 | C45 | H451 | 64.3° | 64.3° |
| C44 | C09 | N08 | H081 | 119.2° | 119.2° |
| C09 | C34 | N35 | S37 | 179.9° | 179.9° |
| C34 | C09 | C49 | N08 | 144.5° | 144.5° |
| C34 | C09 | N08 | C06 | 81.9° | 81.9° |
| C34 | C09 | C44 | H441 | 157.3° | 157.3° |
| C34 | C09 | C49 | H491 | 7.9° | 7.9° |
| C34 | C09 | C49 | H492 | 148.9° | 148.9° |
| C34 | C09 | N08 | H081 | 98.1° | 98.1° |
| C09 | C34 | N35 | H351 | 0.0° | 0.0° |
| C34 | N35 | S37 | H351 | 180.0° | 180.0° |
| C34 | N35 | S37 | C40 | 176.8° | 176.8° |
| N35 | C34 | C09 | C49 | 154.8° | 154.8° |
| N35 | C34 | C09 | N08 | 6.7° | 6.7° |
| N35 | S37 | C40 | C41 | 161.1° | 161.1° |
| N35 | S37 | C40 | C43 | 52.9° | 52.9° |
| N35 | S37 | C40 | C42 | 93.3° | 93.3° |
| S37 | C40 | C41 | C43 | 146.7° | 146.7° |
| S37 | C40 | C41 | C42 | 105.9° | 105.9° |
| S37 | C40 | C43 | C42 | 145.3° | 145.3° |
| S37 | C40 | C41 | H412 | 144.7° | 144.7° |
| S37 | C40 | C41 | H411 | 3.6° | 3.6° |
| S37 | C40 | C42 | H421 | 145.6° | 145.7° |
| S37 | C40 | C42 | H422 | 4.1° | 4.1° |
| S37 | C40 | C43 | H433 | 180.0° | 180.0° |
| S37 | C40 | C43 | H431 | 60.0° | 60.0° |
| S37 | C40 | C43 | H432 | 60.0° | 60.0° |
| C40 | S37 | N35 | H351 | 3.2° | 3.2° |
| C49 | C09 | N08 | C06 | 136.2° | 136.2° |
| C09 | C49 | H491 | H492 | 144.7° | 144.7° |
| C49 | C09 | N08 | H081 | 43.8° | 43.8° |
| C09 | N08 | C06 | O07 | 5.9° | 5.9° |
| C09 | N08 | C06 | H081 | 180.0° | 180.0° |
| C09 | N08 | C06 | C01 | 171.3° | 171.3° |
| N08 | C09 | C44 | H441 | 12.2° | 12.2° |
| N08 | C09 | C49 | H491 | 136.7° | 136.7° |
| N08 | C09 | C49 | H492 | 4.3° | 4.3° |
| C40 | C41 | C42 | H412 | 109.4° | 109.4° |
| C40 | C41 | C42 | H411 | 109.4° | 109.4° |
| C41 | C40 | C43 | C42 | 69.7° | 69.7° |
| C40 | C41 | H412 | H411 | 144.8° | 144.8° |
| C40 | C41 | C42 | H421 | 109.2° | 109.3° |
| C40 | C41 | C42 | H422 | 109.3° | 109.3° |
| C41 | C40 | C43 | H433 | 35.0° | 35.0° |
| C41 | C40 | C43 | H431 | 155.0° | 155.0° |
| C41 | C40 | C43 | H432 | 85.0° | 85.0° |
| C42 | C41 | H412 | H411 | 144.8° | 144.8° |
| C41 | C42 | H421 | H422 | 145.2° | 145.2° |
| C19 | C18 | C11 | H182 | 120.4° | 120.4° |
| C19 | C18 | C11 | H181 | 120.4° | 120.4° |
| C19 | C18 | C11 | C10 | 57.5° | 57.5° |
| C19 | C18 | C11 | N13 | 179.4° | 179.4° |
| C19 | C18 | C11 | H111 | 61.8° | 61.8° |
| C19 | C18 | H182 | H181 | 118.8° | 118.8° |
| C18 | C19 | H192 | H191 | 120.7° | 120.7° |
| C18 | C19 | C50 | H501 | 7.7° | 7.7° |
| C18 | C19 | C50 | H502 | 127.7° | 127.7° |
| C43 | C40 | C41 | H412 | 2.0° | 2.0° |
| C43 | C40 | C41 | H411 | 143.2° | 143.2° |
| C43 | C40 | C42 | H421 | 1.3° | 1.2° |
| C43 | C40 | C42 | H422 | 142.8° | 142.8° |
| C40 | C43 | H433 | H431 | 120.0° | 120.0° |
| C40 | C43 | H433 | H432 | 120.0° | 120.0° |
| C40 | C43 | H431 | H432 | 120.0° | 120.0° |
| C40 | C42 | H421 | H422 | 145.2° | 145.2° |
| C42 | C40 | C43 | H433 | 34.6° | 34.6° |
| C42 | C40 | C43 | H431 | 85.3° | 85.3° |
| C42 | C40 | C43 | H432 | 154.6° | 154.6° |
| C18 | C11 | C10 | O12 | 57.3° | 57.3° |
| C18 | C11 | C10 | N13 | 117.9° | 117.9° |
| C18 | C11 | C10 | H111 | 119.5° | 119.5° |
| C18 | C11 | N13 | H111 | 117.8° | 117.8° |
| C18 | C11 | C10 | N05 | 121.5° | 121.5° |
| C18 | C11 | N13 | C14 | 169.0° | 169.0° |
| C11 | C18 | H182 | H181 | 118.8° | 118.8° |
| C11 | C18 | C19 | H192 | 70.5° | 70.5° |
| C11 | C18 | C19 | H191 | 50.0° | 50.0° |
| C18 | C11 | N13 | H131 | 11.0° | 11.0° |
| O07 | C06 | N08 | C01 | 177.2° | 177.2° |
| O07 | C06 | C01 | N05 | 51.3° | 51.3° |
| O07 | C06 | C01 | C02 | 59.0° | 59.0° |
| O07 | C06 | C01 | H011 | 165.2° | 165.2° |
| O07 | C06 | N08 | H081 | 174.1° | 174.1° |
| N08 | C06 | C01 | N05 | 125.8° | 125.8° |
| N08 | C06 | C01 | C02 | 123.9° | 123.9° |
| N08 | C06 | C01 | H011 | 12.0° | 12.0° |
| O12 | C10 | C11 | N05 | 178.8° | 178.8° |
| O12 | C10 | C11 | N13 | 60.7° | 60.7° |
| O12 | C10 | N05 | C01 | 4.6° | 4.6° |
| O12 | C10 | N05 | C04 | 178.6° | 178.6° |
| O12 | C10 | C11 | H111 | 176.7° | 176.7° |
| C06 | C01 | N05 | C10 | 40.3° | 40.3° |
| C06 | C01 | N05 | C02 | 122.5° | 122.5° |
| C06 | C01 | N05 | H011 | 113.8° | 113.8° |
| C06 | C01 | N05 | C04 | 134.7° | 134.7° |
| C06 | C01 | C02 | H011 | 133.6° | 133.6° |
| C06 | C01 | C02 | C03 | 142.4° | 142.4° |
| C06 | C01 | C02 | H021 | 24.3° | 24.3° |
| C06 | C01 | C02 | H022 | 99.4° | 99.4° |
| C01 | C06 | N08 | H081 | 8.7° | 8.7° |
| C10 | C11 | N13 | H111 | 121.7° | 121.7° |
| C10 | C11 | N13 | C14 | 70.5° | 70.5° |
| C11 | C10 | N05 | C01 | 174.1° | 174.1° |
| C11 | C10 | N05 | C04 | 0.2° | 0.2° |
| C10 | C11 | C18 | H182 | 62.9° | 62.9° |
| C10 | C11 | C18 | H181 | 177.9° | 177.9° |
| C10 | C11 | N13 | H131 | 109.5° | 109.5° |
| N13 | C11 | C10 | N05 | 120.6° | 120.6° |
| C11 | N13 | C14 | H131 | 180.0° | 180.0° |
| C11 | N13 | C14 | O15 | 165.5° | 165.5° |
| C11 | N13 | C14 | O16 | 16.1° | 16.1° |
| N13 | C11 | C18 | H182 | 59.0° | 59.0° |
| N13 | C11 | C18 | H181 | 60.2° | 60.2° |
| C10 | N05 | C01 | C04 | 174.9° | 174.9° |
| C10 | N05 | C01 | C02 | 162.8° | 162.8° |
| C10 | N05 | C04 | C03 | 158.8° | 158.8° |
| C10 | N05 | C01 | H011 | 73.5° | 73.5° |
| C10 | N05 | C04 | H042 | 40.6° | 40.6° |
| C10 | N05 | C04 | H041 | 83.1° | 83.1° |
| N05 | C10 | C11 | H111 | 2.0° | 2.0° |
| N13 | C14 | O15 | O16 | 178.4° | 178.4° |
| N13 | C14 | O15 | C17 | 169.2° | 169.2° |
| C14 | N13 | C11 | H111 | 51.2° | 51.2° |
| N05 | C01 | C02 | H011 | 120.2° | 120.2° |
| N05 | C01 | C02 | C03 | 36.3° | 36.3° |
| C01 | N05 | C04 | C03 | 26.0° | 26.0° |
| N05 | C01 | C02 | H021 | 81.9° | 81.9° |
| N05 | C01 | C02 | H022 | 154.5° | 154.5° |
| C01 | N05 | C04 | H042 | 144.1° | 144.1° |
| C01 | N05 | C04 | H041 | 92.2° | 92.2° |
| C04 | N05 | C01 | C02 | 12.1° | 12.1° |
| N05 | C04 | C03 | C02 | 47.1° | 47.1° |
| N05 | C04 | C03 | H042 | 118.1° | 118.1° |
| N05 | C04 | C03 | H041 | 118.1° | 118.1° |
| N05 | C04 | C03 | O20 | 68.9° | 68.9° |
| C04 | N05 | C01 | H011 | 111.5° | 111.5° |
| N05 | C04 | C03 | H031 | 166.4° | 166.4° |
| N05 | C04 | H042 | H041 | 125.2° | 125.2° |
| C01 | C02 | C03 | H021 | 118.2° | 118.2° |
| C01 | C02 | C03 | H022 | 118.2° | 118.2° |
| C01 | C02 | C03 | C04 | 59.5° | 59.5° |
| C01 | C02 | C03 | O20 | 53.2° | 53.2° |
| C01 | C02 | H021 | H022 | 125.1° | 125.1° |
| C01 | C02 | C03 | H031 | 177.4° | 177.4° |
| C14 | O15 | C17 | C53 | 161.1° | 161.1° |
| C14 | O15 | C17 | C51 | 99.4° | 99.4° |
| C14 | O15 | C17 | H171 | 30.9° | 30.9° |
| O15 | C14 | N13 | H131 | 14.5° | 14.5° |
| O16 | C14 | O15 | C17 | 9.3° | 9.3° |
| O16 | C14 | N13 | H131 | 163.9° | 163.9° |
| C02 | C03 | C04 | O20 | 116.0° | 116.0° |
| C02 | C03 | C04 | H031 | 119.3° | 119.3° |
| C02 | C03 | O20 | H031 | 122.6° | 122.6° |
| C02 | C03 | O20 | C21 | 84.4° | 84.4° |
| C03 | C02 | C01 | H011 | 83.9° | 83.9° |
| C03 | C02 | H021 | H022 | 125.1° | 125.1° |
| C02 | C03 | C04 | H042 | 165.2° | 165.2° |
| C02 | C03 | C04 | H041 | 71.1° | 71.1° |
| C04 | C03 | O20 | H031 | 126.4° | 126.4° |
| C04 | C03 | O20 | C21 | 164.6° | 164.6° |
| C04 | C03 | C02 | H021 | 58.7° | 58.7° |
| C04 | C03 | C02 | H022 | 177.7° | 177.7° |
| C03 | C04 | H042 | H041 | 125.2° | 125.2° |
| O15 | C17 | C53 | C51 | 114.5° | 114.5° |
| O15 | C17 | C53 | H171 | 131.8° | 131.8° |
| O15 | C17 | C51 | H171 | 131.8° | 131.8° |
| O15 | C17 | C53 | C52 | 125.0° | 125.0° |
| O15 | C17 | C51 | C52 | 125.1° | 125.1° |
| O15 | C17 | C51 | H512 | 118.5° | 118.5° |
| O15 | C17 | C51 | H511 | 8.6° | 8.6° |
| O15 | C17 | C53 | H532 | 8.6° | 8.6° |
| O15 | C17 | C53 | H531 | 118.5° | 118.5° |
| C03 | O20 | C21 | N22 | 7.2° | 7.2° |
| C03 | O20 | C21 | C26 | 173.5° | 173.5° |
| O20 | C03 | C02 | H021 | 171.4° | 171.4° |
| O20 | C03 | C02 | H022 | 65.0° | 65.0° |
| O20 | C03 | C04 | H042 | 49.2° | 49.2° |
| O20 | C03 | C04 | H041 | 172.9° | 172.9° |
| C53 | C17 | C51 | H171 | 113.7° | 113.7° |
| C17 | C53 | C52 | H532 | 116.5° | 116.5° |
| C17 | C53 | C52 | H531 | 116.5° | 116.5° |
| C53 | C17 | C51 | C52 | 10.6° | 10.6° |
| C53 | C17 | C51 | H512 | 127.0° | 127.0° |
| C53 | C17 | C51 | H511 | 105.9° | 105.9° |
| C17 | C53 | C52 | H521 | 127.0° | 127.0° |
| C17 | C53 | C52 | H522 | 105.9° | 105.9° |
| C17 | C53 | H532 | H531 | 129.5° | 129.5° |
| C17 | C51 | C52 | H512 | 116.5° | 116.5° |
| C17 | C51 | C52 | H511 | 116.5° | 116.5° |
| C17 | C51 | H512 | H511 | 129.4° | 129.4° |
| C17 | C51 | C52 | H521 | 127.0° | 127.0° |
| C17 | C51 | C52 | H522 | 105.9° | 105.9° |
| C51 | C17 | C53 | H532 | 105.9° | 105.9° |
| C51 | C17 | C53 | H531 | 127.0° | 127.0° |
| O20 | C21 | N22 | C26 | 179.3° | 179.3° |
| O20 | C21 | C26 | C33 | 0.6° | 0.6° |
| O20 | C21 | N22 | C23 | 179.5° | 179.5° |
| O20 | C21 | C26 | N25 | 179.7° | 179.7° |
| C21 | O20 | C03 | H031 | 38.2° | 38.2° |
| C53 | C52 | C51 | H521 | 116.5° | 116.5° |
| C53 | C52 | C51 | H522 | 116.5° | 116.5° |
| C52 | C53 | C17 | H171 | 103.2° | 103.2° |
| C53 | C52 | C51 | H512 | 127.0° | 127.0° |
| C53 | C52 | C51 | H511 | 105.9° | 105.9° |
| C53 | C52 | H521 | H522 | 129.5° | 129.5° |
| C52 | C53 | H532 | H531 | 129.5° | 129.5° |
| C52 | C51 | C17 | H171 | 103.2° | 103.2° |
| C52 | C51 | H512 | H511 | 129.5° | 129.5° |
| C51 | C52 | H521 | H522 | 129.5° | 129.5° |
| C51 | C52 | C53 | H532 | 105.9° | 105.9° |
| C51 | C52 | C53 | H531 | 127.0° | 127.0° |
| N22 | C21 | C26 | C33 | 179.9° | 179.9° |
| N22 | C21 | C26 | N25 | 0.4° | 0.4° |
| C21 | N22 | C23 | C27 | 179.9° | 179.9° |
| C21 | N22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C26 | C33 | N25 | 179.7° | 179.7° |
| C26 | C21 | N22 | C23 | 0.1° | 0.1° |
| C21 | C26 | N25 | C24 | 0.4° | 0.4° |
| C21 | C26 | C33 | H332 | 179.7° | 179.7° |
| C21 | C26 | C33 | H333 | 59.7° | 59.7° |
| C21 | C26 | C33 | H331 | 60.3° | 60.3° |
| C33 | C26 | N25 | C24 | 179.9° | 179.9° |
| C26 | C33 | H332 | H333 | 120.0° | 120.0° |
| C26 | C33 | H332 | H331 | 120.0° | 120.0° |
| C26 | C33 | H333 | H331 | 120.0° | 120.0° |
| N22 | C23 | C27 | C24 | 179.8° | 179.8° |
| N22 | C23 | C24 | N25 | 0.1° | 0.1° |
| N22 | C23 | C27 | C28 | 179.8° | 179.8° |
| N22 | C23 | C24 | C30 | 179.6° | 179.6° |
| N22 | C23 | C27 | H271 | 0.2° | 0.2° |
| C26 | N25 | C24 | C23 | 0.2° | 0.2° |
| C26 | N25 | C24 | C30 | 179.8° | 179.8° |
| N25 | C26 | C33 | H332 | 0.0° | 0.0° |
| N25 | C26 | C33 | H333 | 120.0° | 120.0° |
| N25 | C26 | C33 | H331 | 120.0° | 120.0° |
| C27 | C23 | C24 | N25 | 179.8° | 179.8° |
| C23 | C27 | C28 | H271 | 180.0° | 180.0° |
| C27 | C23 | C24 | C30 | 0.2° | 0.2° |
| C23 | C27 | C28 | O31 | 180.0° | 180.0° |
| C23 | C27 | C28 | C29 | 0.9° | 0.9° |
| C23 | C24 | N25 | C30 | 179.7° | 179.7° |
| C24 | C23 | C27 | C28 | 0.4° | 0.4° |
| C23 | C24 | C30 | C29 | 0.2° | 0.2° |
| C24 | C23 | C27 | H271 | 179.6° | 179.6° |
| C23 | C24 | C30 | H301 | 179.8° | 179.8° |
| N25 | C24 | C30 | C29 | 179.9° | 179.9° |
| N25 | C24 | C30 | H301 | 0.1° | 0.1° |
| C27 | C28 | O31 | C32 | 4.1° | 4.1° |
| C27 | C28 | O31 | C29 | 179.1° | 179.1° |
| C27 | C28 | C29 | C30 | 0.9° | 0.9° |
| C27 | C28 | C29 | H291 | 179.2° | 179.1° |
| C24 | C30 | C29 | C28 | 0.3° | 0.3° |
| C24 | C30 | C29 | H301 | 180.0° | 180.0° |
| C24 | C30 | C29 | H291 | 179.7° | 179.7° |
| C32 | O31 | C28 | C29 | 175.0° | 175.0° |
| O31 | C32 | H321 | H323 | 120.0° | 120.0° |
| O31 | C32 | H321 | H322 | 120.0° | 120.0° |
| O31 | C32 | H323 | H322 | 120.0° | 120.0° |
| O31 | C28 | C29 | C30 | 180.0° | 180.0° |
| O31 | C28 | C27 | H271 | 0.0° | 0.0° |
| O31 | C28 | C29 | H291 | 0.0° | 0.0° |
| C28 | O31 | C32 | H321 | 180.0° | 180.0° |
| C28 | O31 | C32 | H323 | 60.0° | 60.0° |
| C28 | O31 | C32 | H322 | 60.0° | 60.0° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C29 | C28 | C27 | H271 | 179.1° | 179.1° |
| C28 | C29 | C30 | H301 | 179.7° | 179.7° |
| H171 | C17 | C51 | H512 | 13.3° | 13.3° |
| H171 | C17 | C51 | H511 | 140.4° | 140.4° |
| H171 | C17 | C53 | H532 | 140.3° | 140.3° |
| H171 | C17 | C53 | H531 | 13.2° | 13.2° |
| H011 | C01 | C02 | H021 | 157.9° | 157.9° |
| H011 | C01 | C02 | H022 | 34.3° | 34.3° |
| H021 | C02 | C03 | H031 | 64.4° | 64.4° |
| H022 | C02 | C03 | H031 | 59.2° | 59.2° |
| H031 | C03 | C04 | H042 | 75.5° | 75.5° |
| H031 | C03 | C04 | H041 | 48.2° | 48.2° |
| H111 | C11 | C18 | H182 | 177.7° | 177.7° |
| H111 | C11 | C18 | H181 | 58.5° | 58.5° |
| H111 | C11 | N13 | H131 | 128.8° | 128.8° |
| H182 | C18 | C19 | H192 | 169.1° | 169.1° |
| H182 | C18 | C19 | H191 | 70.4° | 70.4° |
| H181 | C18 | C19 | H192 | 49.8° | 49.9° |
| H181 | C18 | C19 | H191 | 170.4° | 170.4° |
| H192 | C19 | C50 | H501 | 112.0° | 112.0° |
| H192 | C19 | C50 | H502 | 7.9° | 7.9° |
| H191 | C19 | C50 | H501 | 127.4° | 127.4° |
| H191 | C19 | C50 | H502 | 112.6° | 112.6° |
| H291 | C29 | C30 | H301 | 0.3° | 0.3° |
| H321 | C32 | H323 | H322 | 120.0° | 120.0° |
| H332 | C33 | H333 | H331 | 120.0° | 120.0° |
| H412 | C41 | C42 | H421 | 0.2° | 0.1° |
| H412 | C41 | C42 | H422 | 141.3° | 141.3° |
| H411 | C41 | C42 | H421 | 141.3° | 141.3° |
| H411 | C41 | C42 | H422 | 0.2° | 0.2° |
| H433 | C43 | H431 | H432 | 120.0° | 120.0° |
| H441 | C44 | C45 | H451 | 145.4° | 145.4° |
| H441 | C44 | C49 | H491 | 148.5° | 148.5° |
| H441 | C44 | C49 | H492 | 7.4° | 7.4° |
| H451 | C45 | C46 | H461 | 1.6° | 1.6° |
| H461 | C46 | C47 | H471 | 165.2° | 165.2° |
| H461 | C46 | C47 | H472 | 75.2° | 75.2° |
| H471 | C47 | C48 | H482 | 169.2° | 169.2° |
| H471 | C47 | C48 | H481 | 49.6° | 49.6° |
| H472 | C47 | C48 | H482 | 71.2° | 71.2° |
| H472 | C47 | C48 | H481 | 169.2° | 169.2° |
| H482 | C48 | C50 | H501 | 60.9° | 60.9° |
| H482 | C48 | C50 | H502 | 59.1° | 59.1° |
| H481 | C48 | C50 | H501 | 179.5° | 179.5° |
| H481 | C48 | C50 | H502 | 60.5° | 60.5° |
| H512 | C51 | C52 | H521 | 116.5° | 116.5° |
| H512 | C51 | C52 | H522 | 10.5° | 10.5° |
| H511 | C51 | C52 | H521 | 10.6° | 10.6° |
| H511 | C51 | C52 | H522 | 137.6° | 137.6° |
| H521 | C52 | C53 | H532 | 10.6° | 10.6° |
| H521 | C52 | C53 | H531 | 116.5° | 116.5° |
| H522 | C52 | C53 | H532 | 137.6° | 137.6° |
| H522 | C52 | C53 | H531 | 10.6° | 10.6° |
