BKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.43Å | |
| C35 | C34 | sing | 1.53Å | 1.55Å | |
| C35 | S36 | sing | 1.81Å | 1.89Å | |
| C34 | C32 | sing | 1.51Å | 1.56Å | |
| S36 | S37 | sing | 2.05Å | 2.12Å | |
| O02 | C03 | sing | 1.43Å | 1.41Å | |
| C31 | N30 | sing | 1.46Å | 1.49Å | |
| C04 | C03 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.33Å | 1.35Å | |
| C06 | C07 | doub | 1.32Å | 1.35Å | |
| C06 | C05 | sing | 1.47Å | 1.48Å | |
| S37 | C38 | sing | 1.81Å | 1.83Å | |
| C03 | C47 | sing | 1.53Å | 1.60Å | |
| C32 | N30 | sing | 1.35Å | 1.46Å | |
| C32 | O33 | doub | 1.21Å | 1.21Å | |
| C09 | C07 | sing | 1.51Å | 1.50Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | sing | 1.50Å | 1.51Å | |
| N30 | C28 | sing | 1.47Å | 1.50Å | |
| O48 | C47 | sing | 1.43Å | 1.41Å | |
| C47 | N49 | sing | 1.46Å | 1.48Å | |
| C47 | C46 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N49 | C50 | sing | 1.34Å | 1.41Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C26 | sing | 1.51Å | 1.58Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| O27 | C26 | doub | 1.21Å | 1.21Å | |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | O25 | sing | 1.34Å | 1.39Å | |
| C46 | C45 | sing | 1.53Å | 1.54Å | |
| C50 | O51 | doub | 1.21Å | 1.22Å | |
| C50 | O52 | sing | 1.33Å | 1.37Å | |
| C12 | O13 | sing | 1.36Å | 1.40Å | |
| C12 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | N19 | sing | 1.40Å | 1.43Å | |
| O13 | C14 | sing | 1.43Å | 1.44Å | |
| O25 | C24 | sing | 1.45Å | 1.45Å | |
| O52 | C45 | sing | 1.45Å | 1.39Å | |
| C15 | CL1 | sing | 1.74Å | 1.72Å | |
| C45 | C43 | sing | 1.52Å | 1.56Å | |
| C20 | N19 | sing | 1.46Å | 1.52Å | |
| N19 | C21 | sing | 1.35Å | 1.46Å | |
| C24 | C39 | sing | 1.54Å | 1.55Å | |
| C24 | C23 | sing | 1.53Å | 1.57Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C39 | C42 | sing | 1.51Å | 1.54Å | |
| C39 | O41 | sing | 1.43Å | 1.42Å | |
| C42 | C43 | sing | 1.52Å | 1.55Å | |
| C42 | O41 | sing | 1.43Å | 1.41Å | |
| C21 | C23 | sing | 1.51Å | 1.57Å | |
| C21 | O22 | doub | 1.22Å | 1.22Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.07Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.10Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.11Å | 1.10Å | |
| C43 | H431 | sing | 1.11Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| O48 | H481 | sing | 0.97Å | 0.95Å | |
| N49 | H491 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.9° | 114.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| C34 | C35 | S36 | 112.6° | 109.5° |
| C35 | C34 | C32 | 110.3° | 109.5° |
| C35 | C34 | H341 | 109.2° | 109.5° |
| C35 | C34 | H342 | 109.3° | 109.4° |
| C34 | C35 | H351 | 108.7° | 109.5° |
| C34 | C35 | H352 | 108.7° | 109.5° |
| C35 | S36 | S37 | 108.6° | 103.0° |
| S36 | C35 | H351 | 108.7° | 109.5° |
| S36 | C35 | H352 | 108.7° | 109.4° |
| C34 | C32 | N30 | 125.3° | 120.0° |
| C34 | C32 | O33 | 117.1° | 120.0° |
| C32 | C34 | H341 | 109.2° | 109.5° |
| C32 | C34 | H342 | 109.2° | 109.4° |
| S36 | S37 | C38 | 109.7° | 103.0° |
| O02 | C03 | C04 | 112.8° | 109.4° |
| O02 | C03 | C47 | 110.9° | 110.2° |
| O02 | C03 | H031 | 106.6° | 109.7° |
| C31 | N30 | C32 | 120.4° | 120.0° |
| C31 | N30 | C28 | 117.0° | 120.0° |
| N30 | C31 | H312 | 109.5° | 109.5° |
| N30 | C31 | H313 | 109.5° | 109.5° |
| N30 | C31 | H311 | 109.5° | 109.5° |
| C03 | C04 | C05 | 125.3° | 119.8° |
| C04 | C03 | C47 | 115.7° | 108.3° |
| C04 | C03 | H031 | 105.4° | 109.6° |
| C03 | C04 | H041 | 117.3° | 120.5° |
| C04 | C05 | C06 | 125.5° | 117.9° |
| C05 | C04 | H041 | 117.4° | 119.7° |
| C04 | C05 | H051 | 117.2° | 119.4° |
| C07 | C06 | C05 | 124.2° | 124.3° |
| C06 | C07 | C09 | 120.8° | 118.6° |
| C06 | C07 | C08 | 122.1° | 122.3° |
| C07 | C06 | H061 | 117.9° | 117.6° |
| C06 | C05 | H051 | 117.3° | 122.7° |
| C05 | C06 | H061 | 117.9° | 118.2° |
| S37 | C38 | H382 | 109.5° | 109.5° |
| S37 | C38 | H381 | 109.5° | 109.5° |
| S37 | C38 | H383 | 109.5° | 109.5° |
| C03 | C47 | O48 | 104.0° | 109.3° |
| C03 | C47 | N49 | 115.2° | 111.0° |
| C03 | C47 | C46 | 111.0° | 109.9° |
| C47 | C03 | H031 | 104.6° | 109.7° |
| N30 | C32 | O33 | 117.6° | 120.0° |
| C32 | N30 | C28 | 122.5° | 120.0° |
| C07 | C09 | C10 | 118.8° | 109.0° |
| C09 | C07 | C08 | 113.3° | 119.1° |
| C07 | C09 | H091 | 107.1° | 109.4° |
| C07 | C09 | H092 | 107.1° | 109.4° |
| C09 | C10 | C11 | 122.2° | 119.5° |
| C09 | C10 | C18 | 119.3° | 120.4° |
| C10 | C09 | H091 | 107.1° | 109.7° |
| C10 | C09 | H092 | 107.1° | 109.7° |
| C07 | C08 | H081 | 109.5° | 109.4° |
| C07 | C08 | H082 | 109.4° | 109.4° |
| C07 | C08 | H083 | 109.5° | 109.5° |
| N30 | C28 | C26 | 115.8° | 109.4° |
| N30 | C28 | C29 | 108.8° | 109.5° |
| N30 | C28 | H281 | 107.0° | 109.5° |
| O48 | C47 | N49 | 112.1° | 108.8° |
| O48 | C47 | C46 | 104.7° | 108.8° |
| C47 | O48 | H481 | 109.5° | 114.0° |
| N49 | C47 | C46 | 109.4° | 109.2° |
| C47 | N49 | C50 | 121.8° | 120.6° |
| C47 | N49 | H491 | 119.1° | 120.3° |
| C47 | C46 | C45 | 115.4° | 108.9° |
| C47 | C46 | H462 | 108.0° | 109.5° |
| C47 | C46 | H461 | 108.0° | 109.6° |
| C11 | C10 | C18 | 118.5° | 120.1° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | H111 | 120.4° | 119.9° |
| C10 | C18 | C17 | 124.7° | 120.6° |
| C10 | C18 | H181 | 117.6° | 120.0° |
| N49 | C50 | O51 | 123.2° | 118.1° |
| N49 | C50 | O52 | 121.7° | 123.8° |
| C50 | N49 | H491 | 119.1° | 119.0° |
| C11 | C12 | O13 | 120.8° | 120.3° |
| C11 | C12 | C15 | 120.1° | 119.9° |
| C12 | C11 | H111 | 120.4° | 120.1° |
| C26 | C28 | C29 | 112.3° | 109.4° |
| C28 | C26 | O27 | 122.8° | 120.0° |
| C28 | C26 | O25 | 120.4° | 120.0° |
| C26 | C28 | H281 | 106.1° | 109.5° |
| C29 | C28 | H281 | 106.4° | 109.5° |
| C28 | C29 | H293 | 109.5° | 109.4° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| O27 | C26 | O25 | 116.3° | 120.0° |
| C18 | C17 | C15 | 115.1° | 119.0° |
| C18 | C17 | N19 | 121.9° | 117.6° |
| C17 | C18 | H181 | 117.6° | 119.3° |
| C26 | O25 | C24 | 122.0° | 117.0° |
| C46 | C45 | O52 | 111.7° | 109.9° |
| C46 | C45 | C43 | 114.6° | 109.6° |
| C46 | C45 | H451 | 106.4° | 108.5° |
| C45 | C46 | H462 | 108.0° | 109.5° |
| C45 | C46 | H461 | 108.0° | 109.7° |
| O51 | C50 | O52 | 115.1° | 118.2° |
| C50 | O52 | C45 | 119.5° | 120.9° |
| O13 | C12 | C15 | 119.1° | 119.7° |
| C12 | O13 | C14 | 120.7° | 117.0° |
| C12 | C15 | C17 | 122.3° | 120.4° |
| C12 | C15 | CL1 | 114.5° | 118.1° |
| C15 | C17 | N19 | 123.0° | 123.3° |
| C17 | C15 | CL1 | 123.1° | 121.5° |
| C17 | N19 | C20 | 121.1° | 121.7° |
| C17 | N19 | C21 | 122.4° | 118.2° |
| O13 | C14 | H141 | 109.5° | 109.5° |
| O13 | C14 | H142 | 109.4° | 109.4° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| O25 | C24 | C39 | 107.2° | 108.6° |
| O25 | C24 | C23 | 108.5° | 109.6° |
| O25 | C24 | H241 | 109.6° | 109.4° |
| O52 | C45 | C43 | 109.4° | 109.7° |
| O52 | C45 | H451 | 108.2° | 108.9° |
| C45 | C43 | C42 | 110.0° | 111.8° |
| C45 | C43 | C44 | 113.2° | 110.6° |
| C45 | C43 | H431 | 105.9° | 107.2° |
| C43 | C45 | H451 | 106.2° | 110.3° |
| C20 | N19 | C21 | 116.5° | 120.1° |
| N19 | C20 | H202 | 109.5° | 109.5° |
| N19 | C20 | H201 | 109.5° | 109.5° |
| N19 | C20 | H203 | 109.5° | 109.4° |
| N19 | C21 | C23 | 122.6° | 121.7° |
| N19 | C21 | O22 | 119.2° | 119.3° |
| C39 | C24 | C23 | 115.3° | 110.3° |
| C24 | C39 | C40 | 118.9° | 113.8° |
| C24 | C39 | C42 | 121.2° | 118.3° |
| C24 | C39 | O41 | 116.4° | 117.0° |
| C39 | C24 | H241 | 108.2° | 109.2° |
| C24 | C23 | C21 | 111.8° | 110.0° |
| C23 | C24 | H241 | 108.0° | 109.8° |
| C24 | C23 | H232 | 108.9° | 110.2° |
| C24 | C23 | H231 | 108.9° | 109.4° |
| C40 | C39 | C42 | 115.1° | 121.8° |
| C40 | C39 | O41 | 112.6° | 116.5° |
| C39 | C40 | H401 | 109.5° | 109.5° |
| C39 | C40 | H402 | 109.4° | 109.5° |
| C39 | C40 | H403 | 109.5° | 109.4° |
| C42 | C39 | O41 | 57.0° | 58.0° |
| C39 | C42 | C43 | 127.1° | 124.3° |
| C39 | C42 | O41 | 57.0° | 58.1° |
| C39 | C42 | H421 | 113.8° | 116.7° |
| C39 | O41 | C42 | 66.0° | 63.9° |
| C43 | C42 | O41 | 117.2° | 118.2° |
| C42 | C43 | C44 | 114.9° | 112.0° |
| C43 | C42 | H421 | 113.7° | 113.0° |
| C42 | C43 | H431 | 106.0° | 107.7° |
| O41 | C42 | H421 | 116.1° | 115.5° |
| C23 | C21 | O22 | 118.2° | 119.0° |
| C21 | C23 | H232 | 108.9° | 110.9° |
| C21 | C23 | H231 | 108.9° | 108.5° |
| C44 | C43 | H431 | 106.2° | 107.3° |
| C43 | C44 | H443 | 109.5° | 109.4° |
| C43 | C44 | H442 | 109.5° | 109.5° |
| C43 | C44 | H441 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.4° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H232 | C23 | H231 | 109.5° | 107.8° |
| H293 | C29 | H291 | 109.5° | 109.4° |
| H293 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.4° |
| H313 | C31 | H311 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H382 | C38 | H381 | 109.5° | 109.4° |
| H382 | C38 | H383 | 109.5° | 109.5° |
| H381 | C38 | H383 | 109.4° | 109.5° |
| H401 | C40 | H402 | 109.4° | 109.4° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.5° |
| H443 | C44 | H442 | 109.5° | 109.5° |
| H443 | C44 | H441 | 109.5° | 109.4° |
| H442 | C44 | H441 | 109.5° | 109.5° |
| H462 | C46 | H461 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 62.3° | 91.0° |
| C01 | O02 | C03 | C47 | 69.3° | 150.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | O02 | C03 | H031 | 177.4° | 29.2° |
| C34 | C35 | S36 | H351 | 120.5° | 120.0° |
| C34 | C35 | S36 | H352 | 120.4° | 120.0° |
| C35 | C34 | C32 | H341 | 120.1° | 120.1° |
| C35 | C34 | C32 | H342 | 120.2° | 119.9° |
| C34 | C35 | S36 | S37 | 144.3° | 70.0° |
| C35 | C34 | C32 | N30 | 138.1° | 180.0° |
| C35 | C34 | C32 | O33 | 41.9° | 0.1° |
| C35 | C34 | H341 | H342 | 119.6° | 120.0° |
| C34 | C35 | H351 | H352 | 118.6° | 120.0° |
| S36 | C35 | C34 | C32 | 77.8° | 180.0° |
| C35 | S36 | S37 | C38 | 148.9° | 85.0° |
| S36 | C35 | C34 | H341 | 42.3° | 60.0° |
| S36 | C35 | C34 | H342 | 162.0° | 60.1° |
| S36 | C35 | H351 | H352 | 118.6° | 120.0° |
| C34 | C32 | N30 | C31 | 0.0° | 0.1° |
| C34 | C32 | N30 | O33 | 180.0° | 179.9° |
| C34 | C32 | N30 | C28 | 179.8° | 180.0° |
| C32 | C34 | H341 | H342 | 119.6° | 120.0° |
| C32 | C34 | C35 | H351 | 42.6° | 59.9° |
| C32 | C34 | C35 | H352 | 161.7° | 60.1° |
| S37 | S36 | C35 | H351 | 23.8° | 50.0° |
| S37 | S36 | C35 | H352 | 95.2° | 170.0° |
| S36 | S37 | C38 | H382 | 180.0° | 60.0° |
| S36 | S37 | C38 | H381 | 60.0° | 60.0° |
| S36 | S37 | C38 | H383 | 60.0° | 180.0° |
| O02 | C03 | C04 | C47 | 129.2° | 120.1° |
| O02 | C03 | C04 | H031 | 115.9° | 120.3° |
| O02 | C03 | C04 | C05 | 163.2° | 127.6° |
| O02 | C03 | C47 | H031 | 114.5° | 120.8° |
| O02 | C03 | C47 | O48 | 87.9° | 84.1° |
| O02 | C03 | C47 | N49 | 35.2° | 35.8° |
| O02 | C03 | C47 | C46 | 160.1° | 156.6° |
| C03 | O02 | C01 | H012 | 180.0° | 179.9° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 16.8° | 52.4° |
| C31 | N30 | C32 | C28 | 179.8° | 179.9° |
| C31 | N30 | C32 | O33 | 180.0° | 180.0° |
| C31 | N30 | C28 | C26 | 118.6° | 65.8° |
| C31 | N30 | C28 | C29 | 113.9° | 54.1° |
| C31 | N30 | C28 | H281 | 0.6° | 174.2° |
| N30 | C31 | H312 | H313 | 120.0° | 120.0° |
| N30 | C31 | H312 | H311 | 120.0° | 120.0° |
| N30 | C31 | H313 | H311 | 120.0° | 120.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 155.9° | 177.4° |
| C04 | C03 | C47 | H031 | 115.4° | 119.5° |
| C04 | C03 | C47 | O48 | 42.2° | 35.5° |
| C04 | C03 | C47 | N49 | 165.3° | 155.4° |
| C04 | C03 | C47 | C46 | 69.8° | 83.8° |
| C03 | C04 | C05 | H051 | 24.1° | 1.3° |
| C04 | C05 | C06 | C07 | 140.4° | 176.2° |
| C04 | C05 | C06 | H051 | 180.0° | 178.6° |
| C05 | C04 | C03 | C47 | 67.6° | 112.3° |
| C05 | C04 | C03 | H031 | 47.4° | 7.3° |
| C04 | C05 | C06 | H061 | 39.6° | 3.9° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | C09 | C08 | 158.6° | 179.9° |
| C06 | C07 | C09 | C10 | 114.5° | 108.0° |
| C07 | C06 | C05 | H051 | 39.6° | 5.2° |
| C06 | C07 | C08 | H081 | 180.0° | 0.0° |
| C06 | C07 | C08 | H082 | 60.0° | 120.0° |
| C06 | C07 | C08 | H083 | 60.0° | 120.0° |
| C06 | C07 | C09 | H091 | 6.9° | 132.0° |
| C06 | C07 | C09 | H092 | 124.2° | 12.0° |
| C05 | C06 | C07 | C09 | 148.2° | 179.2° |
| C05 | C06 | C07 | C08 | 8.6° | 0.6° |
| C06 | C05 | C04 | H041 | 24.1° | 2.6° |
| S37 | C38 | H382 | H381 | 120.0° | 120.0° |
| S37 | C38 | H382 | H383 | 120.0° | 120.0° |
| S37 | C38 | H381 | H383 | 120.0° | 120.0° |
| C03 | C47 | O48 | N49 | 125.0° | 121.3° |
| C03 | C47 | O48 | C46 | 116.5° | 119.9° |
| C03 | C47 | N49 | C46 | 125.8° | 121.2° |
| C03 | C47 | N49 | C50 | 116.4° | 149.9° |
| C03 | C47 | C46 | C45 | 156.0° | 176.3° |
| C47 | C03 | C04 | H041 | 112.4° | 67.8° |
| C03 | C47 | C46 | H462 | 83.1° | 56.6° |
| C03 | C47 | C46 | H461 | 35.2° | 63.7° |
| C03 | C47 | O48 | H481 | 83.8° | 60.0° |
| C03 | C47 | N49 | H491 | 63.6° | 30.3° |
| C32 | N30 | C28 | C26 | 61.2° | 114.3° |
| C32 | N30 | C28 | C29 | 66.3° | 125.8° |
| C32 | N30 | C28 | H281 | 179.2° | 5.7° |
| C32 | N30 | C31 | H312 | 180.0° | 85.1° |
| C32 | N30 | C31 | H313 | 60.0° | 34.9° |
| C32 | N30 | C31 | H311 | 60.0° | 154.9° |
| N30 | C32 | C34 | H341 | 101.8° | 59.9° |
| N30 | C32 | C34 | H342 | 18.0° | 60.1° |
| O33 | C32 | N30 | C28 | 0.2° | 0.1° |
| O33 | C32 | C34 | H341 | 78.2° | 119.9° |
| O33 | C32 | C34 | H342 | 162.0° | 120.0° |
| C07 | C09 | C10 | H091 | 121.3° | 119.8° |
| C07 | C09 | C10 | H092 | 121.4° | 119.8° |
| C07 | C09 | C10 | C11 | 102.3° | 144.1° |
| C07 | C09 | C10 | C18 | 76.5° | 35.7° |
| C09 | C07 | C06 | H061 | 31.8° | 0.7° |
| C09 | C07 | C08 | H081 | 21.7° | 179.8° |
| C09 | C07 | C08 | H082 | 141.7° | 59.9° |
| C09 | C07 | C08 | H083 | 98.3° | 60.2° |
| C07 | C09 | H091 | H092 | 115.8° | 120.0° |
| C10 | C09 | C07 | C08 | 44.1° | 71.9° |
| C09 | C10 | C11 | C18 | 178.8° | 179.7° |
| C09 | C10 | C11 | C12 | 179.7° | 179.2° |
| C09 | C10 | C18 | C17 | 179.9° | 179.1° |
| C10 | C09 | H091 | H092 | 115.8° | 120.5° |
| C09 | C10 | C11 | H111 | 0.3° | 0.9° |
| C09 | C10 | C18 | H181 | 0.1° | 1.6° |
| C08 | C07 | C06 | H061 | 171.4° | 179.4° |
| C07 | C08 | H081 | H082 | 120.0° | 119.9° |
| C07 | C08 | H081 | H083 | 120.0° | 120.0° |
| C07 | C08 | H082 | H083 | 120.0° | 120.0° |
| C08 | C07 | C09 | H091 | 165.5° | 48.1° |
| C08 | C07 | C09 | H092 | 77.2° | 168.2° |
| N30 | C28 | C26 | C29 | 125.8° | 120.0° |
| N30 | C28 | C26 | H281 | 118.5° | 120.0° |
| N30 | C28 | C29 | H281 | 114.9° | 120.1° |
| N30 | C28 | C26 | O27 | 55.9° | 16.4° |
| N30 | C28 | C26 | O25 | 132.0° | 163.6° |
| N30 | C28 | C29 | H293 | 180.0° | 60.0° |
| N30 | C28 | C29 | H291 | 60.0° | 59.9° |
| N30 | C28 | C29 | H292 | 60.0° | 180.0° |
| C28 | N30 | C31 | H312 | 0.2° | 94.8° |
| C28 | N30 | C31 | H313 | 119.8° | 145.2° |
| C28 | N30 | C31 | H311 | 120.2° | 25.2° |
| O48 | C47 | N49 | C46 | 115.6° | 118.6° |
| O48 | C47 | N49 | C50 | 125.0° | 89.9° |
| O48 | C47 | C46 | C45 | 92.4° | 64.1° |
| O48 | C47 | C03 | H031 | 157.7° | 155.0° |
| O48 | C47 | C46 | H462 | 28.5° | 176.2° |
| O48 | C47 | C46 | H461 | 146.8° | 55.8° |
| O48 | C47 | N49 | H491 | 55.0° | 89.9° |
| C47 | N49 | C50 | H491 | 180.0° | 179.8° |
| N49 | C47 | C46 | C45 | 27.9° | 54.5° |
| C47 | N49 | C50 | O51 | 152.7° | 179.3° |
| C47 | N49 | C50 | O52 | 27.8° | 0.7° |
| N49 | C47 | C03 | H031 | 79.3° | 85.0° |
| N49 | C47 | C46 | H462 | 148.8° | 65.3° |
| N49 | C47 | C46 | H461 | 93.0° | 174.4° |
| N49 | C47 | O48 | H481 | 151.2° | 61.2° |
| C46 | C47 | N49 | C50 | 9.4° | 28.7° |
| C47 | C46 | C45 | H462 | 120.9° | 119.7° |
| C47 | C46 | C45 | H461 | 120.9° | 119.9° |
| C47 | C46 | C45 | O52 | 50.5° | 54.7° |
| C47 | C46 | C45 | C43 | 175.7° | 175.3° |
| C46 | C47 | C03 | H031 | 45.6° | 35.8° |
| C47 | C46 | C45 | H451 | 67.3° | 64.3° |
| C47 | C46 | H462 | H461 | 117.3° | 120.3° |
| C46 | C47 | O48 | H481 | 32.8° | 179.9° |
| C46 | C47 | N49 | H491 | 170.6° | 151.5° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C18 | C17 | 1.2° | 0.6° |
| C10 | C11 | C12 | O13 | 179.9° | 179.9° |
| C10 | C11 | C12 | C15 | 0.8° | 0.0° |
| C11 | C10 | C09 | H091 | 136.4° | 24.3° |
| C11 | C10 | C09 | H092 | 19.1° | 96.2° |
| C11 | C10 | C18 | H181 | 178.7° | 178.7° |
| C18 | C10 | C11 | C12 | 0.9° | 0.6° |
| C10 | C18 | C17 | H181 | 180.0° | 179.3° |
| C10 | C18 | C17 | C15 | 1.3° | 0.1° |
| C10 | C18 | C17 | N19 | 179.9° | 178.9° |
| C18 | C10 | C09 | H091 | 44.9° | 155.5° |
| C18 | C10 | C09 | H092 | 162.2° | 84.1° |
| C18 | C10 | C11 | H111 | 179.1° | 179.4° |
| N49 | C50 | O51 | O52 | 179.5° | 179.9° |
| N49 | C50 | O52 | C45 | 3.2° | 0.4° |
| C11 | C12 | O13 | C15 | 179.3° | 179.9° |
| C11 | C12 | C15 | C17 | 0.9° | 0.6° |
| C11 | C12 | O13 | C14 | 109.8° | 0.0° |
| C11 | C12 | C15 | CL1 | 179.7° | 179.4° |
| C26 | C28 | C29 | H281 | 115.6° | 120.0° |
| C28 | C26 | O27 | O25 | 172.4° | 180.0° |
| C28 | C26 | O25 | C24 | 171.9° | 174.7° |
| C26 | C28 | C29 | H293 | 50.5° | 180.0° |
| C26 | C28 | C29 | H291 | 170.5° | 60.0° |
| C26 | C28 | C29 | H292 | 69.5° | 60.0° |
| C29 | C28 | C26 | O27 | 178.4° | 103.6° |
| C29 | C28 | C26 | O25 | 6.2° | 76.4° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C28 | C29 | H293 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H292 | 120.0° | 120.1° |
| O27 | C26 | O25 | C24 | 15.4° | 5.3° |
| O27 | C26 | C28 | H281 | 62.6° | 136.4° |
| C18 | C17 | C15 | C12 | 1.1° | 0.5° |
| C18 | C17 | C15 | N19 | 178.6° | 178.8° |
| C18 | C17 | C15 | CL1 | 179.6° | 179.5° |
| C18 | C17 | N19 | C20 | 100.2° | 138.2° |
| C18 | C17 | N19 | C21 | 79.8° | 43.2° |
| C26 | O25 | C24 | C39 | 82.9° | 107.3° |
| C26 | O25 | C24 | C23 | 152.0° | 132.1° |
| C26 | O25 | C24 | H241 | 34.3° | 11.8° |
| O25 | C26 | C28 | H281 | 109.6° | 43.6° |
| C46 | C45 | O52 | C50 | 34.4° | 28.5° |
| C46 | C45 | O52 | C43 | 127.9° | 120.6° |
| C46 | C45 | O52 | H451 | 116.7° | 118.7° |
| C46 | C45 | C43 | H451 | 117.1° | 119.4° |
| C46 | C45 | C43 | C42 | 33.5° | 70.8° |
| C46 | C45 | C43 | C44 | 163.5° | 163.7° |
| C46 | C45 | C43 | H431 | 80.6° | 47.0° |
| C45 | C46 | H462 | H461 | 117.3° | 120.4° |
| O51 | C50 | O52 | C45 | 177.3° | 179.5° |
| O51 | C50 | N49 | H491 | 27.3° | 0.5° |
| C50 | O52 | C45 | C43 | 162.3° | 149.0° |
| C50 | O52 | C45 | H451 | 82.4° | 90.2° |
| O52 | C50 | N49 | H491 | 152.2° | 179.6° |
| O13 | C12 | C15 | C17 | 179.7° | 179.4° |
| O13 | C12 | C15 | CL1 | 0.4° | 0.7° |
| O13 | C12 | C11 | H111 | 0.1° | 0.0° |
| C12 | O13 | C14 | H141 | 180.0° | 180.0° |
| C12 | O13 | C14 | H142 | 60.0° | 60.0° |
| C12 | O13 | C14 | H143 | 60.0° | 59.9° |
| C12 | C15 | C17 | CL1 | 179.3° | 180.0° |
| C12 | C15 | C17 | N19 | 179.7° | 178.3° |
| C15 | C12 | O13 | C14 | 70.9° | 179.9° |
| C15 | C12 | C11 | H111 | 179.2° | 180.0° |
| C15 | C17 | N19 | C20 | 81.3° | 40.5° |
| C15 | C17 | N19 | C21 | 98.6° | 138.0° |
| C15 | C17 | C18 | H181 | 178.7° | 179.2° |
| N19 | C17 | C15 | CL1 | 1.0° | 1.8° |
| C17 | N19 | C20 | C21 | 180.0° | 178.5° |
| C17 | N19 | C21 | C23 | 1.3° | 175.9° |
| C17 | N19 | C21 | O22 | 179.3° | 4.8° |
| C17 | N19 | C20 | H202 | 180.0° | 87.4° |
| C17 | N19 | C20 | H201 | 60.0° | 152.6° |
| C17 | N19 | C20 | H203 | 60.0° | 32.6° |
| N19 | C17 | C18 | H181 | 0.1° | 0.4° |
| O13 | C14 | H141 | H142 | 120.0° | 120.0° |
| O13 | C14 | H141 | H143 | 120.0° | 120.1° |
| O13 | C14 | H142 | H143 | 120.0° | 120.0° |
| O25 | C24 | C39 | C23 | 120.9° | 120.1° |
| O25 | C24 | C39 | H241 | 118.1° | 119.2° |
| O25 | C24 | C23 | H241 | 118.7° | 120.1° |
| O25 | C24 | C39 | C40 | 0.6° | 44.5° |
| O25 | C24 | C39 | C42 | 153.8° | 162.4° |
| O25 | C24 | C39 | O41 | 140.4° | 96.1° |
| O25 | C24 | C23 | C21 | 10.6° | 106.0° |
| O25 | C24 | C23 | H232 | 131.0° | 16.5° |
| O25 | C24 | C23 | H231 | 109.7° | 134.9° |
| O52 | C45 | C43 | H451 | 116.6° | 119.9° |
| O52 | C45 | C43 | C42 | 159.8° | 168.5° |
| O52 | C45 | C43 | C44 | 70.2° | 43.0° |
| O52 | C45 | C43 | H431 | 45.7° | 73.7° |
| O52 | C45 | C46 | H462 | 171.4° | 65.1° |
| O52 | C45 | C46 | H461 | 70.3° | 174.5° |
| C45 | C43 | C42 | C39 | 64.0° | 66.5° |
| C45 | C43 | C42 | C44 | 129.0° | 124.8° |
| C45 | C43 | C42 | H431 | 114.0° | 117.5° |
| C45 | C43 | C42 | O41 | 131.8° | 135.4° |
| C45 | C43 | C44 | H431 | 115.8° | 116.6° |
| C45 | C43 | C42 | H421 | 88.2° | 85.2° |
| C45 | C43 | C44 | H443 | 180.0° | 170.1° |
| C45 | C43 | C44 | H442 | 60.0° | 50.1° |
| C45 | C43 | C44 | H441 | 60.0° | 69.9° |
| C43 | C45 | C46 | H462 | 63.4° | 55.5° |
| C43 | C45 | C46 | H461 | 54.8° | 64.9° |
| C20 | N19 | C21 | C23 | 178.8° | 5.5° |
| C20 | N19 | C21 | O22 | 0.7° | 173.8° |
| N19 | C20 | H202 | H201 | 120.0° | 120.0° |
| N19 | C20 | H202 | H203 | 120.0° | 120.0° |
| N19 | C20 | H201 | H203 | 120.0° | 120.0° |
| N19 | C21 | C23 | C24 | 97.6° | 79.3° |
| N19 | C21 | C23 | O22 | 178.0° | 179.3° |
| C21 | N19 | C20 | H202 | 0.0° | 91.1° |
| C21 | N19 | C20 | H201 | 120.0° | 28.9° |
| C21 | N19 | C20 | H203 | 120.0° | 148.9° |
| N19 | C21 | C23 | H232 | 22.7° | 42.8° |
| N19 | C21 | C23 | H231 | 142.0° | 161.0° |
| C39 | C24 | C23 | H241 | 121.1° | 120.4° |
| C24 | C39 | C40 | C42 | 155.9° | 152.1° |
| C24 | C39 | C40 | O41 | 141.3° | 140.8° |
| C24 | C39 | C42 | O41 | 103.1° | 105.7° |
| C24 | C39 | C42 | C43 | 155.7° | 149.8° |
| C39 | C24 | C23 | C21 | 130.9° | 134.5° |
| C39 | C24 | C23 | H232 | 108.8° | 103.0° |
| C39 | C24 | C23 | H231 | 10.5° | 15.4° |
| C24 | C39 | C40 | H401 | 180.0° | 76.6° |
| C24 | C39 | C40 | H402 | 60.0° | 163.5° |
| C24 | C39 | C40 | H403 | 60.0° | 43.5° |
| C24 | C39 | C42 | H421 | 3.6° | 1.0° |
| C23 | C24 | C39 | C40 | 120.3° | 164.6° |
| C23 | C24 | C39 | C42 | 85.3° | 42.3° |
| C23 | C24 | C39 | O41 | 19.5° | 24.0° |
| C24 | C23 | C21 | H232 | 120.4° | 122.2° |
| C24 | C23 | C21 | H231 | 120.3° | 119.7° |
| C24 | C23 | C21 | O22 | 80.4° | 101.4° |
| C24 | C23 | H232 | H231 | 118.9° | 119.4° |
| C40 | C39 | C42 | O41 | 101.6° | 103.4° |
| C40 | C39 | C42 | C43 | 0.4° | 1.1° |
| C40 | C39 | C24 | H241 | 118.7° | 74.7° |
| C39 | C40 | H401 | H402 | 120.0° | 120.0° |
| C39 | C40 | H401 | H403 | 120.0° | 120.0° |
| C39 | C40 | H402 | H403 | 120.0° | 120.0° |
| C40 | C39 | C42 | H421 | 151.7° | 151.9° |
| C39 | C42 | C43 | O41 | 67.8° | 68.9° |
| C39 | C42 | C43 | H421 | 152.2° | 151.7° |
| C39 | C42 | O41 | H421 | 102.6° | 106.8° |
| C39 | C42 | C43 | C44 | 65.0° | 58.3° |
| C42 | C39 | C24 | H241 | 35.7° | 78.4° |
| C42 | C39 | C40 | H401 | 24.1° | 131.4° |
| C42 | C39 | C40 | H402 | 95.9° | 11.4° |
| C42 | C39 | C40 | H403 | 144.1° | 108.6° |
| C39 | C42 | C43 | H431 | 178.1° | 176.0° |
| O41 | C39 | C24 | H241 | 101.5° | 144.8° |
| O41 | C39 | C40 | H401 | 38.8° | 64.2° |
| O41 | C39 | C40 | H402 | 158.8° | 55.7° |
| O41 | C39 | C40 | H403 | 81.3° | 175.8° |
| C43 | C42 | O41 | H421 | 139.1° | 138.3° |
| C42 | C43 | C44 | H431 | 116.8° | 118.0° |
| C42 | C43 | C44 | H443 | 52.6° | 64.4° |
| C42 | C43 | C44 | H442 | 172.6° | 175.5° |
| C42 | C43 | C44 | H441 | 67.5° | 55.5° |
| C42 | C43 | C45 | H451 | 83.6° | 48.6° |
| O41 | C42 | C43 | C44 | 2.8° | 10.7° |
| O41 | C42 | C43 | H431 | 114.1° | 107.1° |
| C21 | C23 | C24 | H241 | 108.0° | 14.1° |
| C21 | C23 | H232 | H231 | 118.9° | 118.6° |
| O22 | C21 | C23 | H232 | 159.3° | 136.5° |
| O22 | C21 | C23 | H231 | 40.0° | 18.3° |
| C44 | C43 | C42 | H421 | 142.8° | 150.0° |
| C43 | C44 | H443 | H442 | 120.0° | 120.1° |
| C43 | C44 | H443 | H441 | 120.0° | 119.9° |
| C43 | C44 | H442 | H441 | 120.0° | 120.0° |
| C44 | C43 | C45 | H451 | 46.4° | 76.9° |
| H202 | C20 | H201 | H203 | 120.0° | 120.0° |
| H241 | C24 | C23 | H232 | 12.3° | 136.6° |
| H241 | C24 | C23 | H231 | 131.6° | 105.0° |
| H281 | C28 | C29 | H293 | 65.1° | 60.0° |
| H281 | C28 | C29 | H291 | 54.9° | 180.0° |
| H281 | C28 | C29 | H292 | 174.9° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H031 | C03 | C04 | H041 | 132.6° | 172.6° |
| H041 | C04 | C05 | H051 | 155.9° | 178.7° |
| H051 | C05 | C06 | H061 | 140.4° | 174.8° |
| H081 | C08 | H082 | H083 | 120.0° | 120.1° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
| H293 | C29 | H291 | H292 | 120.0° | 120.0° |
| H312 | C31 | H313 | H311 | 120.0° | 120.0° |
| H341 | C34 | C35 | H351 | 162.7° | 180.0° |
| H341 | C34 | C35 | H352 | 78.2° | 60.0° |
| H342 | C34 | C35 | H351 | 77.5° | 60.0° |
| H342 | C34 | C35 | H352 | 41.6° | 180.0° |
| H382 | C38 | H381 | H383 | 120.0° | 120.0° |
| H401 | C40 | H402 | H403 | 120.0° | 120.1° |
| H421 | C42 | C43 | H431 | 25.9° | 32.2° |
| H431 | C43 | C44 | H443 | 64.2° | 53.6° |
| H431 | C43 | C44 | H442 | 55.8° | 66.5° |
| H431 | C43 | C44 | H441 | 175.7° | 173.5° |
| H431 | C43 | C45 | H451 | 162.3° | 166.4° |
| H443 | C44 | H442 | H441 | 120.0° | 120.0° |
| H451 | C45 | C46 | H462 | 53.6° | 176.0° |
| H451 | C45 | C46 | H461 | 171.8° | 55.6° |
