BKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C37 | C35 | sing | 1.52Å | 1.52Å | |
| S38 | C35 | sing | 1.88Å | 1.88Å | |
| S38 | S39 | sing | 2.10Å | 2.10Å | |
| C35 | C36 | sing | 1.52Å | 1.52Å | |
| C35 | C34 | sing | 1.59Å | 1.59Å | |
| O02 | C01 | sing | 1.44Å | 1.44Å | |
| O02 | C03 | sing | 1.42Å | 1.42Å | |
| C04 | C03 | sing | 1.59Å | 1.59Å | |
| C04 | C05 | doub | 1.41Å | 1.41Å | |
| S39 | C40 | sing | 1.82Å | 1.82Å | |
| C06 | C07 | doub | 1.41Å | 1.41Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C03 | C49 | sing | 1.68Å | 1.68Å | |
| C07 | C09 | sing | 1.61Å | 1.61Å | |
| C07 | C08 | sing | 1.54Å | 1.54Å | |
| C09 | C10 | sing | 1.62Å | 1.62Å | |
| C34 | C32 | sing | 1.58Å | 1.58Å | |
| O33 | C32 | doub | 1.25Å | 1.25Å | |
| O50 | C49 | sing | 1.40Å | 1.40Å | |
| C32 | N30 | sing | 1.44Å | 1.44Å | |
| C49 | N51 | sing | 1.54Å | 1.54Å | |
| C49 | C48 | sing | 1.57Å | 1.57Å | |
| N51 | C52 | sing | 1.42Å | 1.42Å | |
| C10 | C11 | doub | 1.44Å | 1.44Å | Aromatic |
| C10 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| N30 | C28 | sing | 1.52Å | 1.52Å | |
| N30 | C31 | sing | 1.50Å | 1.50Å | |
| C28 | C29 | sing | 1.52Å | 1.52Å | |
| C28 | C26 | sing | 1.58Å | 1.58Å | |
| C11 | C12 | sing | 1.43Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.43Å | 1.43Å | Aromatic |
| C48 | C47 | sing | 1.55Å | 1.55Å | |
| C52 | O53 | doub | 1.26Å | 1.26Å | |
| C52 | O54 | sing | 1.30Å | 1.30Å | |
| O27 | C26 | doub | 1.26Å | 1.26Å | |
| C26 | O25 | sing | 1.35Å | 1.35Å | |
| C47 | O54 | sing | 1.40Å | 1.40Å | |
| C47 | C45 | sing | 1.64Å | 1.64Å | |
| C12 | O13 | sing | 1.40Å | 1.40Å | |
| C12 | C15 | doub | 1.44Å | 1.44Å | Aromatic |
| C17 | C15 | sing | 1.43Å | 1.43Å | Aromatic |
| C17 | N19 | sing | 1.52Å | 1.52Å | |
| C20 | N19 | sing | 1.51Å | 1.51Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C15 | CL1 | sing | 1.81Å | 1.81Å | |
| N19 | C21 | sing | 1.46Å | 1.46Å | |
| O43 | C44 | sing | 1.50Å | 1.50Å | |
| O43 | C41 | sing | 1.48Å | 1.48Å | |
| O25 | C24 | sing | 1.44Å | 1.44Å | |
| C45 | C44 | sing | 1.46Å | 1.46Å | |
| C45 | C46 | sing | 1.55Å | 1.55Å | |
| C21 | O22 | doub | 1.25Å | 1.25Å | |
| C21 | C23 | sing | 1.56Å | 1.56Å | |
| C44 | C41 | sing | 1.61Å | 1.61Å | |
| C24 | C41 | sing | 1.57Å | 1.57Å | |
| C24 | C23 | sing | 1.63Å | 1.63Å | |
| C41 | C42 | sing | 1.42Å | 1.42Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H143 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H203 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C01 | H011 | sing | 1.10Å | 1.10Å | |
| C01 | H013 | sing | 1.10Å | 1.10Å | |
| C01 | H012 | sing | 1.10Å | 1.10Å | |
| C03 | H031 | sing | 1.10Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.10Å | 1.10Å | |
| C08 | H083 | sing | 1.10Å | 1.10Å | |
| C08 | H082 | sing | 1.10Å | 1.10Å | |
| C09 | H091 | sing | 1.10Å | 1.10Å | |
| C09 | H092 | sing | 1.10Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C28 | H281 | sing | 1.10Å | 1.10Å | |
| C29 | H293 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C31 | H311 | sing | 1.10Å | 1.10Å | |
| C31 | H313 | sing | 1.10Å | 1.10Å | |
| C31 | H312 | sing | 1.10Å | 1.10Å | |
| C34 | H342 | sing | 1.10Å | 1.10Å | |
| C34 | H341 | sing | 1.10Å | 1.10Å | |
| C36 | H363 | sing | 1.10Å | 1.10Å | |
| C36 | H362 | sing | 1.10Å | 1.10Å | |
| C36 | H361 | sing | 1.10Å | 1.10Å | |
| C37 | H372 | sing | 1.10Å | 1.10Å | |
| C37 | H371 | sing | 1.10Å | 1.10Å | |
| C37 | H373 | sing | 1.10Å | 1.10Å | |
| C40 | H402 | sing | 1.10Å | 1.10Å | |
| C40 | H401 | sing | 1.10Å | 1.10Å | |
| C40 | H403 | sing | 1.10Å | 1.10Å | |
| C42 | H422 | sing | 1.10Å | 1.10Å | |
| C42 | H423 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.10Å | 1.10Å | |
| C44 | H441 | sing | 1.10Å | 1.10Å | |
| C45 | H451 | sing | 1.10Å | 1.10Å | |
| C46 | H463 | sing | 1.10Å | 1.10Å | |
| C46 | H461 | sing | 1.10Å | 1.10Å | |
| C46 | H462 | 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 | |
| O50 | H501 | sing | 0.95Å | 0.95Å | |
| N51 | H511 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C37 | C35 | S38 | 107.3° | 107.3° |
| C37 | C35 | C36 | 109.7° | 109.7° |
| C37 | C35 | C34 | 112.2° | 112.2° |
| C35 | C37 | H372 | 109.5° | 109.5° |
| C35 | C37 | H371 | 109.5° | 109.5° |
| C35 | C37 | H373 | 109.5° | 109.5° |
| C35 | S38 | S39 | 112.1° | 112.1° |
| S38 | C35 | C36 | 108.0° | 108.0° |
| S38 | C35 | C34 | 108.3° | 108.3° |
| S38 | S39 | C40 | 110.7° | 110.7° |
| C36 | C35 | C34 | 111.2° | 111.2° |
| C35 | C36 | H363 | 109.5° | 109.5° |
| C35 | C36 | H362 | 109.5° | 109.5° |
| C35 | C36 | H361 | 109.5° | 109.5° |
| C35 | C34 | C32 | 123.0° | 123.0° |
| C35 | C34 | H342 | 106.0° | 106.0° |
| C35 | C34 | H341 | 106.0° | 106.0° |
| C01 | O02 | C03 | 114.8° | 114.8° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.4° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C03 | C04 | 116.6° | 116.6° |
| O02 | C03 | C49 | 113.2° | 113.2° |
| O02 | C03 | H031 | 105.9° | 105.9° |
| C03 | C04 | C05 | 126.0° | 126.0° |
| C04 | C03 | C49 | 112.2° | 112.2° |
| C04 | C03 | H031 | 104.1° | 104.1° |
| C03 | C04 | H041 | 117.0° | 117.0° |
| C04 | C05 | C06 | 128.4° | 128.4° |
| C05 | C04 | H041 | 117.0° | 117.0° |
| C04 | C05 | H051 | 115.8° | 115.8° |
| S39 | C40 | H402 | 109.5° | 109.5° |
| S39 | C40 | H401 | 109.4° | 109.4° |
| S39 | C40 | H403 | 109.5° | 109.5° |
| C07 | C06 | C05 | 125.5° | 125.5° |
| C06 | C07 | C09 | 117.8° | 117.8° |
| C06 | C07 | C08 | 120.3° | 120.3° |
| C07 | C06 | H061 | 117.2° | 117.2° |
| C06 | C05 | H051 | 115.8° | 115.8° |
| C05 | C06 | H061 | 117.2° | 117.2° |
| C03 | C49 | O50 | 103.0° | 103.0° |
| C03 | C49 | N51 | 114.2° | 114.2° |
| C03 | C49 | C48 | 114.9° | 114.9° |
| C49 | C03 | H031 | 103.3° | 103.3° |
| C09 | C07 | C08 | 118.9° | 118.9° |
| C07 | C09 | C10 | 116.4° | 116.4° |
| C07 | C09 | H091 | 107.7° | 107.7° |
| C07 | C09 | H092 | 107.7° | 107.7° |
| C07 | C08 | H081 | 109.5° | 109.5° |
| C07 | C08 | H083 | 109.5° | 109.5° |
| C07 | C08 | H082 | 109.5° | 109.5° |
| C09 | C10 | C11 | 126.1° | 126.1° |
| C09 | C10 | C18 | 117.5° | 117.5° |
| C10 | C09 | H091 | 107.7° | 107.7° |
| C10 | C09 | H092 | 107.7° | 107.7° |
| C34 | C32 | O33 | 117.6° | 117.6° |
| C34 | C32 | N30 | 127.4° | 127.4° |
| C32 | C34 | H342 | 106.0° | 106.0° |
| C32 | C34 | H341 | 106.0° | 106.0° |
| O33 | C32 | N30 | 115.1° | 115.1° |
| O50 | C49 | N51 | 115.3° | 115.3° |
| O50 | C49 | C48 | 104.4° | 104.4° |
| C49 | O50 | H501 | 109.5° | 109.5° |
| C32 | N30 | C28 | 125.7° | 125.7° |
| C32 | N30 | C31 | 116.8° | 116.8° |
| N51 | C49 | C48 | 105.0° | 105.0° |
| C49 | N51 | C52 | 121.5° | 121.5° |
| C49 | N51 | H511 | 119.2° | 119.3° |
| C49 | C48 | C47 | 116.1° | 116.1° |
| C49 | C48 | H482 | 107.8° | 107.8° |
| C49 | C48 | H481 | 107.8° | 107.8° |
| N51 | C52 | O53 | 120.8° | 120.8° |
| N51 | C52 | O54 | 124.6° | 124.6° |
| C52 | N51 | H511 | 119.3° | 119.2° |
| C11 | C10 | C18 | 116.3° | 116.3° |
| C10 | C11 | C12 | 122.2° | 122.2° |
| C10 | C11 | H111 | 118.9° | 118.9° |
| C10 | C18 | C17 | 125.1° | 125.1° |
| C10 | C18 | H181 | 117.5° | 117.5° |
| C28 | N30 | C31 | 117.6° | 117.6° |
| N30 | C28 | C29 | 110.3° | 110.3° |
| N30 | C28 | C26 | 116.8° | 116.8° |
| N30 | C28 | H281 | 107.8° | 107.8° |
| N30 | C31 | H311 | 109.5° | 109.5° |
| N30 | C31 | H313 | 109.5° | 109.5° |
| N30 | C31 | H312 | 109.4° | 109.4° |
| C29 | C28 | C26 | 106.7° | 106.7° |
| C29 | C28 | H281 | 107.8° | 107.8° |
| C28 | C29 | H293 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C26 | O27 | 115.5° | 115.5° |
| C28 | C26 | O25 | 120.8° | 120.8° |
| C26 | C28 | H281 | 107.1° | 107.1° |
| C11 | C12 | O13 | 120.1° | 120.1° |
| C11 | C12 | C15 | 118.0° | 118.0° |
| C12 | C11 | H111 | 118.9° | 118.9° |
| C18 | C17 | C15 | 116.0° | 116.0° |
| C18 | C17 | N19 | 115.6° | 115.6° |
| C17 | C18 | H181 | 117.4° | 117.4° |
| C48 | C47 | O54 | 105.7° | 105.7° |
| C48 | C47 | C45 | 116.7° | 116.7° |
| C48 | C47 | H471 | 107.3° | 107.3° |
| C47 | C48 | H482 | 107.8° | 107.8° |
| C47 | C48 | H481 | 107.8° | 107.8° |
| O53 | C52 | O54 | 114.6° | 114.6° |
| C52 | O54 | C47 | 117.5° | 117.5° |
| O27 | C26 | O25 | 115.2° | 115.2° |
| C26 | O25 | C24 | 121.2° | 121.2° |
| O54 | C47 | C45 | 111.3° | 111.3° |
| O54 | C47 | H471 | 109.3° | 109.3° |
| C47 | C45 | C44 | 110.8° | 110.8° |
| C47 | C45 | C46 | 110.5° | 110.5° |
| C47 | C45 | H451 | 107.6° | 107.6° |
| C45 | C47 | H471 | 106.3° | 106.3° |
| O13 | C12 | C15 | 121.9° | 121.9° |
| C12 | O13 | C14 | 117.7° | 117.7° |
| C12 | C15 | C17 | 122.4° | 122.4° |
| C12 | C15 | CL1 | 120.3° | 120.3° |
| C15 | C17 | N19 | 128.4° | 128.4° |
| C17 | C15 | CL1 | 117.4° | 117.4° |
| C17 | N19 | C20 | 116.1° | 116.1° |
| C17 | N19 | C21 | 127.1° | 127.1° |
| C20 | N19 | C21 | 116.7° | 116.7° |
| N19 | C20 | H203 | 109.5° | 109.5° |
| N19 | C20 | H201 | 109.5° | 109.5° |
| N19 | C20 | H202 | 109.5° | 109.5° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| O13 | C14 | H142 | 109.4° | 109.4° |
| O13 | C14 | H141 | 109.4° | 109.4° |
| N19 | C21 | O22 | 117.3° | 117.3° |
| N19 | C21 | C23 | 127.3° | 127.3° |
| C44 | O43 | C41 | 65.5° | 65.5° |
| O43 | C44 | C45 | 119.6° | 119.6° |
| O43 | C44 | C41 | 56.8° | 56.8° |
| O43 | C44 | H441 | 114.2° | 114.2° |
| O43 | C41 | C44 | 57.7° | 57.7° |
| O43 | C41 | C24 | 112.0° | 112.0° |
| O43 | C41 | C42 | 112.3° | 112.3° |
| O25 | C24 | C41 | 114.9° | 114.9° |
| O25 | C24 | C23 | 114.6° | 114.6° |
| O25 | C24 | H241 | 105.1° | 105.1° |
| C44 | C45 | C46 | 109.2° | 109.2° |
| C45 | C44 | C41 | 126.5° | 126.5° |
| C45 | C44 | H441 | 114.8° | 114.8° |
| C44 | C45 | H451 | 109.8° | 109.8° |
| C46 | C45 | H451 | 108.8° | 108.8° |
| C45 | C46 | H463 | 109.5° | 109.5° |
| C45 | C46 | H461 | 109.5° | 109.5° |
| C45 | C46 | H462 | 109.5° | 109.5° |
| O22 | C21 | C23 | 115.4° | 115.4° |
| C21 | C23 | C24 | 127.1° | 127.1° |
| C21 | C23 | H232 | 104.9° | 104.9° |
| C21 | C23 | H231 | 104.9° | 104.9° |
| C44 | C41 | C24 | 126.4° | 126.4° |
| C44 | C41 | C42 | 109.7° | 109.7° |
| C41 | C44 | H441 | 112.4° | 112.4° |
| C41 | C24 | C23 | 113.3° | 113.3° |
| C24 | C41 | C42 | 121.0° | 121.0° |
| C41 | C24 | H241 | 103.9° | 103.9° |
| C24 | C23 | H232 | 104.9° | 104.9° |
| C24 | C23 | H231 | 104.9° | 104.9° |
| C23 | C24 | H241 | 103.3° | 103.3° |
| C41 | C42 | H422 | 109.5° | 109.5° |
| C41 | C42 | H423 | 109.5° | 109.5° |
| C41 | C42 | H421 | 109.5° | 109.5° |
| H143 | C14 | H142 | 109.5° | 109.5° |
| H143 | C14 | H141 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H083 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.4° | 109.4° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H313 | C31 | H312 | 109.5° | 109.5° |
| H342 | C34 | H341 | 109.5° | 109.5° |
| H363 | C36 | H362 | 109.5° | 109.5° |
| H363 | C36 | H361 | 109.4° | 109.4° |
| H362 | C36 | H361 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 109.5° |
| H372 | C37 | H373 | 109.5° | 109.5° |
| H371 | C37 | H373 | 109.4° | 109.4° |
| H402 | C40 | H401 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H422 | C42 | H423 | 109.5° | 109.5° |
| H422 | C42 | H421 | 109.4° | 109.4° |
| H423 | C42 | H421 | 109.4° | 109.4° |
| H463 | C46 | H461 | 109.5° | 109.4° |
| H463 | C46 | H462 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.4° | 109.4° |
| H482 | C48 | H481 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C37 | C35 | S38 | C36 | 118.2° | 118.2° |
| C37 | C35 | S38 | C34 | 121.3° | 121.3° |
| C37 | C35 | S38 | S39 | 133.9° | 133.9° |
| C37 | C35 | C36 | C34 | 124.7° | 124.7° |
| C37 | C35 | C34 | C32 | 76.6° | 76.6° |
| C37 | C35 | C34 | H342 | 161.5° | 161.5° |
| C37 | C35 | C34 | H341 | 45.2° | 45.2° |
| C37 | C35 | C36 | H363 | 180.0° | 180.0° |
| C37 | C35 | C36 | H362 | 60.0° | 60.0° |
| C37 | C35 | C36 | H361 | 60.0° | 60.0° |
| C35 | C37 | H372 | H371 | 120.0° | 120.0° |
| C35 | C37 | H372 | H373 | 120.0° | 120.0° |
| C35 | C37 | H371 | H373 | 120.0° | 120.0° |
| S38 | C35 | C36 | C34 | 118.7° | 118.7° |
| C35 | S38 | S39 | C40 | 142.9° | 142.9° |
| S38 | C35 | C34 | C32 | 165.2° | 165.2° |
| S38 | C35 | C34 | H342 | 43.3° | 43.3° |
| S38 | C35 | C34 | H341 | 73.0° | 73.0° |
| S38 | C35 | C36 | H363 | 63.3° | 63.3° |
| S38 | C35 | C36 | H362 | 176.7° | 176.7° |
| S38 | C35 | C36 | H361 | 56.7° | 56.7° |
| S38 | C35 | C37 | H372 | 180.0° | 180.0° |
| S38 | C35 | C37 | H371 | 60.0° | 60.0° |
| S38 | C35 | C37 | H373 | 60.0° | 60.0° |
| S39 | S38 | C35 | C36 | 15.8° | 15.8° |
| S39 | S38 | C35 | C34 | 104.8° | 104.8° |
| S38 | S39 | C40 | H402 | 180.0° | 180.0° |
| S38 | S39 | C40 | H401 | 60.0° | 60.0° |
| S38 | S39 | C40 | H403 | 60.0° | 60.0° |
| C36 | C35 | C34 | C32 | 46.6° | 46.6° |
| C36 | C35 | C34 | H342 | 75.3° | 75.2° |
| C36 | C35 | C34 | H341 | 168.5° | 168.5° |
| C35 | C36 | H363 | H362 | 120.0° | 120.0° |
| C35 | C36 | H363 | H361 | 120.0° | 120.0° |
| C35 | C36 | H362 | H361 | 120.0° | 120.0° |
| C36 | C35 | C37 | H372 | 62.9° | 62.9° |
| C36 | C35 | C37 | H371 | 177.1° | 177.1° |
| C36 | C35 | C37 | H373 | 57.1° | 57.1° |
| C35 | C34 | C32 | H342 | 121.9° | 121.9° |
| C35 | C34 | C32 | H341 | 121.9° | 121.9° |
| C35 | C34 | C32 | O33 | 25.0° | 25.0° |
| C35 | C34 | C32 | N30 | 155.7° | 155.7° |
| C35 | C34 | H342 | H341 | 113.9° | 113.9° |
| C34 | C35 | C36 | H363 | 55.4° | 55.4° |
| C34 | C35 | C36 | H362 | 64.7° | 64.7° |
| C34 | C35 | C36 | H361 | 175.3° | 175.3° |
| C34 | C35 | C37 | H372 | 61.2° | 61.2° |
| C34 | C35 | C37 | H371 | 58.8° | 58.8° |
| C34 | C35 | C37 | H373 | 178.8° | 178.8° |
| C01 | O02 | C03 | C04 | 150.3° | 150.3° |
| C01 | O02 | C03 | C49 | 77.3° | 77.3° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | O02 | C03 | H031 | 35.2° | 35.2° |
| O02 | C03 | C04 | C49 | 132.8° | 132.8° |
| O02 | C03 | C04 | H031 | 116.2° | 116.2° |
| O02 | C03 | C04 | C05 | 172.6° | 172.6° |
| O02 | C03 | C49 | H031 | 114.0° | 114.0° |
| O02 | C03 | C49 | O50 | 98.6° | 98.6° |
| O02 | C03 | C49 | N51 | 27.1° | 27.1° |
| O02 | C03 | C49 | C48 | 148.5° | 148.5° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 7.3° | 7.3° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 170.7° | 170.7° |
| C04 | C03 | C49 | H031 | 111.5° | 111.5° |
| C04 | C03 | C49 | O50 | 35.9° | 35.9° |
| C04 | C03 | C49 | N51 | 161.6° | 161.6° |
| C04 | C03 | C49 | C48 | 77.0° | 77.0° |
| C03 | C04 | C05 | H051 | 9.3° | 9.3° |
| C04 | C05 | C06 | C07 | 134.4° | 134.4° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C03 | C49 | 54.6° | 54.6° |
| C05 | C04 | C03 | H031 | 56.5° | 56.5° |
| C04 | C05 | C06 | H061 | 45.6° | 45.6° |
| S39 | C40 | H402 | H401 | 120.0° | 120.0° |
| S39 | C40 | H402 | H403 | 120.0° | 120.0° |
| S39 | C40 | H401 | H403 | 120.0° | 120.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | C09 | C08 | 160.3° | 160.3° |
| C06 | C07 | C09 | C10 | 119.6° | 119.6° |
| C07 | C06 | C05 | H051 | 45.6° | 45.6° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C06 | C07 | C08 | H083 | 60.0° | 60.0° |
| C06 | C07 | C08 | H082 | 60.0° | 60.0° |
| C06 | C07 | C09 | H091 | 1.4° | 1.4° |
| C06 | C07 | C09 | H092 | 119.4° | 119.4° |
| C05 | C06 | C07 | C09 | 145.0° | 145.0° |
| C05 | C06 | C07 | C08 | 15.0° | 15.0° |
| C06 | C05 | C04 | H041 | 9.3° | 9.3° |
| C03 | C49 | O50 | N51 | 125.1° | 125.1° |
| C03 | C49 | O50 | C48 | 120.3° | 120.3° |
| C03 | C49 | N51 | C48 | 126.7° | 126.7° |
| C03 | C49 | N51 | C52 | 117.0° | 117.0° |
| C03 | C49 | C48 | C47 | 87.5° | 87.5° |
| C49 | C03 | C04 | H041 | 125.5° | 125.5° |
| C03 | C49 | C48 | H482 | 33.4° | 33.4° |
| C03 | C49 | C48 | H481 | 151.5° | 151.5° |
| C03 | C49 | O50 | H501 | 180.0° | 180.0° |
| C03 | C49 | N51 | H511 | 63.0° | 62.9° |
| C07 | C09 | C10 | H091 | 121.0° | 121.0° |
| C07 | C09 | C10 | H092 | 121.0° | 121.0° |
| C07 | C09 | C10 | C11 | 90.0° | 90.0° |
| C07 | C09 | C10 | C18 | 87.8° | 87.8° |
| C09 | C07 | C06 | H061 | 35.0° | 35.0° |
| C09 | C07 | C08 | H081 | 20.2° | 20.2° |
| C09 | C07 | C08 | H083 | 140.2° | 140.2° |
| C09 | C07 | C08 | H082 | 99.8° | 99.8° |
| C07 | C09 | H091 | H092 | 116.8° | 116.8° |
| C08 | C07 | C09 | C10 | 40.7° | 40.7° |
| C08 | C07 | C06 | H061 | 165.0° | 165.0° |
| C07 | C08 | H081 | H083 | 120.0° | 120.0° |
| C07 | C08 | H081 | H082 | 120.0° | 120.0° |
| C07 | C08 | H083 | H082 | 120.0° | 120.0° |
| C08 | C07 | C09 | H091 | 161.7° | 161.7° |
| C08 | C07 | C09 | H092 | 80.3° | 80.3° |
| C09 | C10 | C11 | C18 | 177.8° | 177.8° |
| C09 | C10 | C11 | C12 | 178.9° | 178.9° |
| C09 | C10 | C18 | C17 | 179.0° | 179.0° |
| C09 | C10 | C11 | H111 | 1.1° | 1.1° |
| C09 | C10 | C18 | H181 | 1.0° | 1.0° |
| C10 | C09 | H091 | H092 | 116.9° | 116.9° |
| C34 | C32 | O33 | N30 | 179.4° | 179.4° |
| C34 | C32 | N30 | C28 | 1.0° | 1.0° |
| C34 | C32 | N30 | C31 | 179.8° | 179.8° |
| C32 | C34 | H342 | H341 | 113.9° | 113.9° |
| O33 | C32 | N30 | C28 | 179.7° | 179.7° |
| O33 | C32 | N30 | C31 | 0.5° | 0.5° |
| O33 | C32 | C34 | H342 | 96.8° | 96.8° |
| O33 | C32 | C34 | H341 | 146.9° | 146.9° |
| O50 | C49 | N51 | C48 | 114.3° | 114.3° |
| O50 | C49 | N51 | C52 | 123.9° | 123.9° |
| O50 | C49 | C48 | C47 | 160.5° | 160.5° |
| O50 | C49 | C03 | H031 | 147.4° | 147.4° |
| O50 | C49 | C48 | H482 | 78.6° | 78.6° |
| O50 | C49 | C48 | H481 | 39.5° | 39.5° |
| O50 | C49 | N51 | H511 | 56.0° | 56.1° |
| C32 | N30 | C28 | C31 | 179.2° | 179.2° |
| C32 | N30 | C28 | C29 | 152.2° | 152.2° |
| C32 | N30 | C28 | C26 | 85.7° | 85.7° |
| C32 | N30 | C28 | H281 | 34.8° | 34.8° |
| C32 | N30 | C31 | H311 | 180.0° | 180.0° |
| C32 | N30 | C31 | H313 | 60.0° | 60.0° |
| C32 | N30 | C31 | H312 | 60.0° | 60.0° |
| N30 | C32 | C34 | H342 | 82.4° | 82.4° |
| N30 | C32 | C34 | H341 | 33.9° | 33.9° |
| C49 | N51 | C52 | H511 | 180.0° | 180.0° |
| N51 | C49 | C48 | C47 | 38.8° | 38.8° |
| C49 | N51 | C52 | O53 | 176.6° | 176.6° |
| C49 | N51 | C52 | O54 | 3.7° | 3.7° |
| N51 | C49 | C03 | H031 | 86.9° | 86.9° |
| N51 | C49 | C48 | H482 | 159.8° | 159.8° |
| N51 | C49 | C48 | H481 | 82.2° | 82.2° |
| N51 | C49 | O50 | H501 | 54.9° | 54.9° |
| C48 | C49 | N51 | C52 | 9.7° | 9.7° |
| C49 | C48 | C47 | H482 | 121.0° | 121.0° |
| C49 | C48 | C47 | H481 | 120.9° | 121.0° |
| C49 | C48 | C47 | O54 | 61.6° | 61.6° |
| C49 | C48 | C47 | C45 | 174.1° | 174.1° |
| C48 | C49 | C03 | H031 | 34.5° | 34.5° |
| C49 | C48 | C47 | H471 | 54.9° | 54.9° |
| C49 | C48 | H482 | H481 | 117.0° | 117.0° |
| C48 | C49 | O50 | H501 | 59.7° | 59.7° |
| C48 | C49 | N51 | H511 | 170.3° | 170.3° |
| N51 | C52 | O53 | O54 | 179.8° | 179.8° |
| N51 | C52 | O54 | C47 | 28.3° | 28.3° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C18 | C17 | 1.1° | 1.1° |
| C10 | C11 | C12 | O13 | 179.9° | 179.9° |
| C10 | C11 | C12 | C15 | 0.9° | 0.9° |
| C11 | C10 | C18 | H181 | 178.9° | 178.9° |
| C11 | C10 | C09 | H091 | 149.1° | 149.1° |
| C11 | C10 | C09 | H092 | 31.0° | 31.0° |
| C18 | C10 | C11 | C12 | 1.1° | 1.1° |
| C10 | C18 | C17 | H181 | 180.0° | 180.0° |
| C10 | C18 | C17 | C15 | 0.7° | 0.7° |
| C10 | C18 | C17 | N19 | 179.8° | 179.8° |
| C18 | C10 | C11 | H111 | 178.9° | 178.9° |
| C18 | C10 | C09 | H091 | 33.2° | 33.2° |
| C18 | C10 | C09 | H092 | 151.2° | 151.2° |
| N30 | C28 | C29 | C26 | 127.8° | 127.8° |
| N30 | C28 | C29 | H281 | 117.4° | 117.4° |
| N30 | C28 | C26 | H281 | 120.8° | 120.8° |
| N30 | C28 | C26 | O27 | 122.5° | 122.5° |
| N30 | C28 | C26 | O25 | 91.2° | 91.2° |
| N30 | C28 | C29 | H293 | 180.0° | 180.0° |
| N30 | C28 | C29 | H292 | 60.0° | 60.0° |
| N30 | C28 | C29 | H291 | 60.0° | 60.0° |
| C28 | N30 | C31 | H311 | 0.7° | 0.7° |
| C28 | N30 | C31 | H313 | 119.3° | 119.3° |
| C28 | N30 | C31 | H312 | 120.7° | 120.7° |
| C31 | N30 | C28 | C29 | 27.0° | 27.0° |
| C31 | N30 | C28 | C26 | 95.1° | 95.1° |
| C31 | N30 | C28 | H281 | 144.4° | 144.4° |
| N30 | C31 | H311 | H313 | 120.0° | 120.0° |
| N30 | C31 | H311 | H312 | 120.0° | 120.0° |
| N30 | C31 | H313 | H312 | 120.0° | 120.0° |
| C29 | C28 | C26 | H281 | 115.2° | 115.2° |
| C29 | C28 | C26 | O27 | 113.6° | 113.6° |
| C29 | C28 | C26 | O25 | 32.7° | 32.7° |
| C28 | C29 | H293 | H292 | 120.0° | 120.0° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C28 | C26 | O27 | O25 | 148.2° | 148.2° |
| C28 | C26 | O25 | C24 | 169.8° | 169.8° |
| C26 | C28 | C29 | H293 | 52.1° | 52.1° |
| C26 | C28 | C29 | H292 | 172.2° | 172.2° |
| C26 | C28 | C29 | H291 | 67.8° | 67.8° |
| C11 | C12 | O13 | C15 | 179.0° | 179.0° |
| C11 | C12 | C15 | C17 | 0.5° | 0.5° |
| C11 | C12 | O13 | C14 | 112.2° | 112.2° |
| C11 | C12 | C15 | CL1 | 179.8° | 179.8° |
| C18 | C17 | C15 | C12 | 0.4° | 0.4° |
| C18 | C17 | C15 | N19 | 179.4° | 179.4° |
| C18 | C17 | N19 | C20 | 84.0° | 84.0° |
| C18 | C17 | C15 | CL1 | 179.9° | 179.9° |
| C18 | C17 | N19 | C21 | 93.0° | 93.0° |
| C48 | C47 | O54 | C52 | 53.7° | 53.7° |
| C48 | C47 | O54 | C45 | 127.6° | 127.6° |
| C48 | C47 | O54 | H471 | 115.2° | 115.2° |
| C48 | C47 | C45 | H471 | 119.7° | 119.7° |
| C48 | C47 | C45 | C44 | 21.3° | 21.3° |
| C48 | C47 | C45 | C46 | 142.5° | 142.5° |
| C48 | C47 | C45 | H451 | 98.8° | 98.8° |
| C47 | C48 | H482 | H481 | 117.0° | 117.0° |
| O53 | C52 | O54 | C47 | 151.9° | 151.9° |
| O53 | C52 | N51 | H511 | 3.5° | 3.4° |
| C52 | O54 | C47 | C45 | 178.7° | 178.7° |
| C52 | O54 | C47 | H471 | 61.6° | 61.6° |
| O54 | C52 | N51 | H511 | 176.3° | 176.4° |
| O27 | C26 | O25 | C24 | 23.4° | 23.4° |
| O27 | C26 | C28 | H281 | 1.6° | 1.6° |
| C26 | O25 | C24 | C41 | 87.7° | 87.7° |
| C26 | O25 | C24 | C23 | 46.1° | 46.1° |
| C26 | O25 | C24 | H241 | 158.7° | 158.7° |
| O25 | C26 | C28 | H281 | 147.9° | 147.9° |
| O54 | C47 | C45 | H471 | 118.9° | 118.9° |
| O54 | C47 | C45 | C44 | 100.1° | 100.1° |
| O54 | C47 | C45 | C46 | 21.1° | 21.1° |
| O54 | C47 | C45 | H451 | 139.8° | 139.8° |
| O54 | C47 | C48 | H482 | 177.4° | 177.4° |
| O54 | C47 | C48 | H481 | 59.3° | 59.3° |
| C47 | C45 | C44 | O43 | 62.4° | 62.4° |
| C47 | C45 | C44 | C46 | 122.0° | 122.0° |
| C47 | C45 | C44 | H451 | 118.8° | 118.8° |
| C47 | C45 | C46 | H451 | 117.9° | 117.9° |
| C47 | C45 | C44 | C41 | 131.2° | 131.2° |
| C47 | C45 | C44 | H441 | 79.0° | 79.0° |
| C47 | C45 | C46 | H463 | 180.0° | 180.0° |
| C47 | C45 | C46 | H461 | 60.0° | 60.0° |
| C47 | C45 | C46 | H462 | 60.0° | 60.0° |
| C45 | C47 | C48 | H482 | 53.1° | 53.1° |
| C45 | C47 | C48 | H481 | 65.0° | 65.0° |
| O13 | C12 | C15 | C17 | 179.6° | 179.6° |
| O13 | C12 | C15 | CL1 | 0.8° | 0.8° |
| O13 | C12 | C11 | H111 | 0.0° | 0.0° |
| C12 | O13 | C14 | H143 | 180.0° | 180.0° |
| C12 | O13 | C14 | H142 | 60.0° | 60.0° |
| C12 | O13 | C14 | H141 | 60.0° | 60.0° |
| C12 | C15 | C17 | CL1 | 179.7° | 179.7° |
| C12 | C15 | C17 | N19 | 179.8° | 179.8° |
| C15 | C12 | O13 | C14 | 68.7° | 68.7° |
| C15 | C12 | C11 | H111 | 179.1° | 179.1° |
| C15 | C17 | N19 | C20 | 96.6° | 96.6° |
| C15 | C17 | N19 | C21 | 86.4° | 86.4° |
| C15 | C17 | C18 | H181 | 179.2° | 179.2° |
| C17 | N19 | C20 | C21 | 177.3° | 177.3° |
| N19 | C17 | C15 | CL1 | 0.5° | 0.5° |
| C17 | N19 | C21 | O22 | 179.2° | 179.2° |
| C17 | N19 | C21 | C23 | 3.4° | 3.4° |
| N19 | C17 | C18 | H181 | 0.2° | 0.2° |
| C17 | N19 | C20 | H203 | 180.0° | 180.0° |
| C17 | N19 | C20 | H201 | 60.0° | 60.0° |
| C17 | N19 | C20 | H202 | 60.0° | 60.0° |
| C20 | N19 | C21 | O22 | 2.2° | 2.2° |
| C20 | N19 | C21 | C23 | 179.6° | 179.6° |
| N19 | C20 | H203 | H201 | 120.0° | 120.0° |
| N19 | C20 | H203 | H202 | 120.0° | 120.0° |
| N19 | C20 | H201 | H202 | 120.0° | 120.0° |
| O13 | C14 | H143 | H142 | 120.0° | 120.0° |
| O13 | C14 | H143 | H141 | 120.0° | 120.0° |
| O13 | C14 | H142 | H141 | 120.0° | 120.0° |
| N19 | C21 | O22 | C23 | 177.7° | 177.7° |
| N19 | C21 | C23 | C24 | 121.5° | 121.5° |
| C21 | N19 | C20 | H203 | 2.7° | 2.7° |
| C21 | N19 | C20 | H201 | 117.3° | 117.3° |
| C21 | N19 | C20 | H202 | 122.7° | 122.7° |
| N19 | C21 | C23 | H232 | 116.1° | 116.1° |
| N19 | C21 | C23 | H231 | 0.8° | 0.8° |
| O43 | C44 | C45 | C41 | 68.8° | 68.8° |
| O43 | C44 | C45 | H441 | 141.5° | 141.5° |
| O43 | C44 | C45 | C46 | 175.6° | 175.6° |
| O43 | C44 | C41 | H441 | 105.1° | 105.1° |
| O43 | C44 | C41 | C24 | 94.8° | 94.8° |
| C44 | O43 | C41 | C42 | 99.9° | 99.9° |
| O43 | C44 | C45 | H451 | 56.4° | 56.4° |
| O43 | C41 | C24 | O25 | 32.1° | 32.1° |
| O43 | C41 | C24 | C42 | 136.0° | 136.0° |
| O43 | C41 | C24 | C23 | 102.3° | 102.3° |
| O43 | C41 | C24 | H241 | 146.4° | 146.4° |
| O43 | C41 | C42 | H422 | 180.0° | 180.0° |
| O43 | C41 | C42 | H423 | 60.0° | 60.0° |
| O43 | C41 | C42 | H421 | 60.0° | 60.0° |
| O25 | C24 | C23 | C21 | 21.1° | 21.1° |
| O25 | C24 | C41 | C44 | 33.2° | 33.2° |
| O25 | C24 | C41 | C23 | 134.4° | 134.4° |
| O25 | C24 | C41 | H241 | 114.3° | 114.3° |
| O25 | C24 | C23 | H241 | 113.8° | 113.8° |
| O25 | C24 | C41 | C42 | 168.1° | 168.1° |
| O25 | C24 | C23 | H232 | 143.4° | 143.4° |
| O25 | C24 | C23 | H231 | 101.2° | 101.2° |
| C44 | C45 | C46 | H451 | 119.9° | 119.9° |
| C45 | C44 | C41 | H441 | 150.3° | 150.3° |
| C45 | C44 | C41 | C24 | 9.7° | 9.7° |
| C45 | C44 | C41 | C42 | 151.0° | 151.0° |
| C44 | C45 | C46 | H463 | 57.8° | 57.8° |
| C44 | C45 | C46 | H461 | 62.2° | 62.2° |
| C44 | C45 | C46 | H462 | 177.8° | 177.8° |
| C44 | C45 | C47 | H471 | 141.0° | 141.0° |
| C46 | C45 | C44 | C41 | 106.8° | 106.8° |
| C46 | C45 | C44 | H441 | 43.0° | 43.0° |
| C45 | C46 | H463 | H461 | 120.0° | 120.0° |
| C45 | C46 | H463 | H462 | 120.0° | 120.0° |
| C45 | C46 | H461 | H462 | 120.0° | 120.0° |
| C46 | C45 | C47 | H471 | 97.8° | 97.8° |
| O22 | C21 | C23 | C24 | 61.0° | 61.0° |
| O22 | C21 | C23 | H232 | 61.3° | 61.3° |
| O22 | C21 | C23 | H231 | 176.7° | 176.7° |
| C21 | C23 | C24 | C41 | 155.7° | 155.7° |
| C21 | C23 | C24 | H232 | 122.3° | 122.3° |
| C21 | C23 | C24 | H231 | 122.3° | 122.3° |
| C21 | C23 | H232 | H231 | 112.1° | 112.1° |
| C21 | C23 | C24 | H241 | 92.6° | 92.6° |
| C44 | C41 | C24 | C42 | 158.7° | 158.7° |
| C44 | C41 | C24 | C23 | 167.5° | 167.5° |
| C44 | C41 | C24 | H241 | 81.1° | 81.1° |
| C44 | C41 | C42 | H422 | 117.8° | 117.8° |
| C44 | C41 | C42 | H423 | 122.1° | 122.1° |
| C44 | C41 | C42 | H421 | 2.1° | 2.1° |
| C41 | C44 | C45 | H451 | 12.4° | 12.4° |
| C41 | C24 | C23 | H241 | 111.7° | 111.7° |
| C41 | C24 | C23 | H232 | 82.0° | 82.0° |
| C41 | C24 | C23 | H231 | 33.4° | 33.4° |
| C24 | C41 | C42 | H422 | 44.1° | 44.1° |
| C24 | C41 | C42 | H423 | 76.0° | 76.0° |
| C24 | C41 | C42 | H421 | 164.1° | 164.1° |
| C24 | C41 | C44 | H441 | 160.0° | 160.0° |
| C23 | C24 | C41 | C42 | 33.8° | 33.8° |
| C24 | C23 | H232 | H231 | 112.1° | 112.1° |
| C42 | C41 | C24 | H241 | 77.6° | 77.6° |
| C41 | C42 | H422 | H423 | 120.0° | 120.0° |
| C41 | C42 | H422 | H421 | 120.0° | 120.0° |
| C41 | C42 | H423 | H421 | 120.0° | 120.0° |
| C42 | C41 | C44 | H441 | 0.6° | 0.6° |
| H143 | C14 | H142 | H141 | 120.0° | 120.0° |
| H203 | C20 | H201 | H202 | 120.0° | 120.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 123.5° | 123.5° |
| H041 | C04 | C05 | H051 | 170.8° | 170.7° |
| H051 | C05 | C06 | H061 | 134.4° | 134.4° |
| H081 | C08 | H083 | H082 | 120.0° | 120.0° |
| H232 | C23 | C24 | H241 | 29.7° | 29.7° |
| H231 | C23 | C24 | H241 | 145.0° | 145.0° |
| H281 | C28 | C29 | H293 | 62.6° | 62.6° |
| H281 | C28 | C29 | H292 | 57.4° | 57.4° |
| H281 | C28 | C29 | H291 | 177.4° | 177.4° |
| H293 | C29 | H292 | H291 | 120.0° | 120.0° |
| H311 | C31 | H313 | H312 | 120.0° | 120.0° |
| H363 | C36 | H362 | H361 | 119.9° | 119.9° |
| H372 | C37 | H371 | H373 | 120.0° | 120.0° |
| H402 | C40 | H401 | H403 | 120.0° | 120.0° |
| H422 | C42 | H423 | H421 | 120.0° | 120.0° |
| H441 | C44 | C45 | H451 | 162.2° | 162.2° |
| H451 | C45 | C46 | H463 | 62.0° | 62.0° |
| H451 | C45 | C46 | H461 | 177.9° | 177.9° |
| H451 | C45 | C46 | H462 | 58.0° | 58.0° |
| H451 | C45 | C47 | H471 | 20.8° | 20.8° |
| H463 | C46 | H461 | H462 | 120.0° | 120.0° |
| H471 | C47 | C48 | H482 | 66.0° | 66.0° |
| H471 | C47 | C48 | H481 | 175.9° | 175.9° |
