JR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.39Å | |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | O05 | sing | 1.43Å | 1.39Å | |
| O05 | C04 | sing | 1.36Å | 1.40Å | |
| C07 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.41Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C10 | sing | 1.47Å | 1.53Å | |
| O13 | C12 | doub | 1.22Å | 1.17Å | |
| N14 | C12 | sing | 1.35Å | 1.44Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | N17 | sing | 1.47Å | 1.46Å | |
| C20 | N17 | sing | 1.35Å | 1.44Å | |
| O21 | C20 | doub | 1.21Å | 1.18Å | |
| C22 | C20 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.45Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| N25 | C24 | sing | 1.47Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | N25 | sing | 1.47Å | 1.52Å | |
| C28 | N25 | sing | 1.38Å | 1.46Å | |
| N29 | C28 | doub | 1.33Å | 1.32Å | Aromatic |
| C30 | N29 | sing | 1.32Å | 1.32Å | Aromatic |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C32 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| N34 | C33 | doub | 1.33Å | 1.31Å | Aromatic |
| C35 | C33 | sing | 1.48Å | 1.51Å | |
| O36 | C35 | doub | 1.21Å | 1.18Å | |
| N37 | C35 | sing | 1.35Å | 1.44Å | |
| C38 | N37 | sing | 1.46Å | 1.44Å | |
| C39 | C38 | sing | 1.51Å | 1.52Å | |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| N09 | C08 | sing | 1.38Å | 1.36Å | Aromatic |
| C45 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C46 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C46 | sing | 1.39Å | 1.40Å | Aromatic |
| C07 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| N14 | C19 | sing | 1.47Å | 1.45Å | |
| C22 | C27 | sing | 1.53Å | 1.44Å | |
| C28 | N34 | sing | 1.32Å | 1.31Å | Aromatic |
| C39 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | 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 | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| C43 | H431 | sing | 1.08Å | 1.08Å | |
| C44 | H441 | sing | 1.08Å | 1.08Å | |
| C45 | H451 | sing | 1.08Å | 1.08Å | |
| C46 | H461 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N37 | H371 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 114.1° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| O02 | C03 | C04 | 118.0° | 119.9° |
| O02 | C03 | C46 | 121.5° | 119.9° |
| C03 | C04 | O05 | 118.5° | 120.2° |
| C03 | C04 | C07 | 120.0° | 119.6° |
| C04 | C03 | C46 | 120.4° | 120.3° |
| C06 | O05 | C04 | 114.2° | 117.0° |
| O05 | C06 | H061 | 109.5° | 109.4° |
| O05 | C06 | H062 | 109.5° | 109.5° |
| O05 | C06 | H063 | 109.5° | 109.5° |
| O05 | C04 | C07 | 121.5° | 120.2° |
| C04 | C07 | C08 | 119.7° | 119.7° |
| C04 | C07 | C11 | 134.7° | 133.3° |
| C07 | C08 | N09 | 109.1° | 107.3° |
| C07 | C08 | C45 | 120.3° | 119.7° |
| C08 | C07 | C11 | 105.6° | 107.0° |
| N09 | C10 | C11 | 108.5° | 109.1° |
| N09 | C10 | C12 | 124.6° | 125.5° |
| C10 | N09 | C08 | 109.5° | 108.8° |
| C10 | N09 | H091 | 125.2° | 125.7° |
| C11 | C10 | C12 | 126.5° | 125.4° |
| C10 | C11 | C07 | 107.3° | 107.8° |
| C10 | C11 | H111 | 126.4° | 126.1° |
| C10 | C12 | O13 | 116.0° | 120.0° |
| C10 | C12 | N14 | 128.5° | 120.0° |
| O13 | C12 | N14 | 115.1° | 120.0° |
| C12 | N14 | C15 | 118.2° | 120.6° |
| C12 | N14 | C19 | 128.6° | 120.6° |
| N14 | C15 | C16 | 110.2° | 108.6° |
| C15 | N14 | C19 | 113.1° | 118.8° |
| N14 | C15 | H151 | 109.3° | 109.6° |
| N14 | C15 | H152 | 109.3° | 109.6° |
| C15 | C16 | N17 | 109.1° | 108.6° |
| C16 | C15 | H151 | 109.3° | 109.6° |
| C16 | C15 | H152 | 109.3° | 109.8° |
| C15 | C16 | H161 | 109.5° | 109.6° |
| C15 | C16 | H162 | 109.6° | 109.6° |
| C16 | N17 | C18 | 113.6° | 118.8° |
| C16 | N17 | C20 | 121.6° | 120.6° |
| N17 | C16 | H161 | 109.6° | 109.6° |
| N17 | C16 | H162 | 109.5° | 109.8° |
| C19 | C18 | N17 | 110.0° | 108.6° |
| C18 | C19 | N14 | 106.4° | 108.7° |
| C19 | C18 | H182 | 109.4° | 109.6° |
| C19 | C18 | H181 | 109.4° | 109.7° |
| C18 | C19 | H191 | 110.2° | 109.6° |
| C18 | C19 | H192 | 110.2° | 109.6° |
| C18 | N17 | C20 | 124.7° | 120.6° |
| N17 | C18 | H182 | 109.3° | 109.6° |
| N17 | C18 | H181 | 109.3° | 109.6° |
| N17 | C20 | O21 | 120.2° | 120.0° |
| N17 | C20 | C22 | 118.9° | 120.0° |
| O21 | C20 | C22 | 120.8° | 120.0° |
| C20 | C22 | C23 | 111.3° | 109.6° |
| C20 | C22 | C27 | 105.9° | 109.5° |
| C20 | C22 | H221 | 108.2° | 109.5° |
| C22 | C23 | C24 | 108.8° | 109.3° |
| C23 | C22 | C27 | 112.8° | 109.2° |
| C23 | C22 | H221 | 109.2° | 109.6° |
| C22 | C23 | H231 | 109.6° | 109.5° |
| C22 | C23 | H232 | 109.6° | 109.5° |
| C23 | C24 | N25 | 111.9° | 109.5° |
| C23 | C24 | H242 | 108.9° | 109.5° |
| C23 | C24 | H241 | 108.8° | 109.5° |
| C24 | C23 | H231 | 109.6° | 109.5° |
| C24 | C23 | H232 | 109.7° | 109.5° |
| C24 | N25 | C26 | 111.1° | 111.2° |
| C24 | N25 | C28 | 121.6° | 111.0° |
| N25 | C24 | H242 | 108.9° | 109.4° |
| N25 | C24 | H241 | 108.8° | 109.5° |
| C27 | C26 | N25 | 111.1° | 109.6° |
| C26 | C27 | C22 | 109.6° | 109.2° |
| C27 | C26 | H262 | 109.1° | 109.4° |
| C27 | C26 | H261 | 109.1° | 109.5° |
| C26 | C27 | H272 | 109.4° | 109.5° |
| C26 | C27 | H271 | 109.4° | 109.5° |
| C26 | N25 | C28 | 121.4° | 111.0° |
| N25 | C26 | H262 | 109.1° | 109.4° |
| N25 | C26 | H261 | 109.1° | 109.5° |
| N25 | C28 | N29 | 121.1° | 119.1° |
| N25 | C28 | N34 | 116.9° | 119.2° |
| C28 | N29 | C30 | 121.5° | 121.0° |
| N29 | C28 | N34 | 122.0° | 121.7° |
| N29 | C30 | C31 | 120.9° | 120.4° |
| N29 | C30 | C32 | 118.1° | 119.2° |
| C31 | C30 | C32 | 121.0° | 120.4° |
| C30 | C31 | H313 | 109.5° | 109.5° |
| C30 | C31 | H311 | 109.5° | 109.4° |
| C30 | C31 | H312 | 109.4° | 109.5° |
| C30 | C32 | C33 | 118.1° | 118.5° |
| C30 | C32 | H321 | 120.9° | 120.8° |
| C32 | C33 | N34 | 120.6° | 118.9° |
| C32 | C33 | C35 | 122.5° | 120.5° |
| C33 | C32 | H321 | 121.0° | 120.7° |
| N34 | C33 | C35 | 116.9° | 120.5° |
| C33 | N34 | C28 | 119.8° | 120.7° |
| C33 | C35 | O36 | 121.3° | 120.0° |
| C33 | C35 | N37 | 116.9° | 120.0° |
| O36 | C35 | N37 | 121.8° | 120.1° |
| C35 | N37 | C38 | 120.7° | 119.9° |
| C35 | N37 | H371 | 119.7° | 120.0° |
| N37 | C38 | C39 | 107.9° | 109.5° |
| N37 | C38 | H381 | 109.9° | 109.6° |
| N37 | C38 | H382 | 109.8° | 109.5° |
| C38 | N37 | H371 | 119.7° | 120.1° |
| C38 | C39 | C40 | 119.5° | 120.0° |
| C38 | C39 | C44 | 120.2° | 120.0° |
| C39 | C38 | H381 | 109.9° | 109.4° |
| C39 | C38 | H382 | 109.9° | 109.4° |
| C39 | C40 | C41 | 120.4° | 120.0° |
| C40 | C39 | C44 | 120.3° | 120.0° |
| C39 | C40 | H401 | 119.8° | 120.0° |
| C40 | C41 | C42 | 119.4° | 120.0° |
| C41 | C40 | H401 | 119.8° | 120.0° |
| C40 | C41 | H411 | 120.3° | 120.0° |
| C41 | C42 | C43 | 120.0° | 120.0° |
| C42 | C41 | H411 | 120.3° | 120.0° |
| C41 | C42 | H421 | 120.0° | 120.0° |
| C42 | C43 | C44 | 120.9° | 120.0° |
| C43 | C42 | H421 | 120.0° | 120.0° |
| C42 | C43 | H431 | 119.6° | 120.0° |
| C43 | C44 | C39 | 119.1° | 120.0° |
| C44 | C43 | H431 | 119.5° | 120.0° |
| C43 | C44 | H441 | 120.5° | 120.0° |
| N09 | C08 | C45 | 130.7° | 133.0° |
| C08 | N09 | H091 | 125.2° | 125.6° |
| C08 | C45 | C46 | 119.8° | 120.1° |
| C08 | C45 | H451 | 120.1° | 120.0° |
| C45 | C46 | C03 | 119.9° | 120.7° |
| C46 | C45 | H451 | 120.1° | 119.9° |
| C45 | C46 | H461 | 120.1° | 119.7° |
| C03 | C46 | H461 | 120.1° | 119.6° |
| C07 | C11 | H111 | 126.4° | 126.1° |
| N14 | C19 | H191 | 110.2° | 109.5° |
| N14 | C19 | H192 | 110.2° | 109.7° |
| C27 | C22 | H221 | 109.2° | 109.5° |
| C22 | C27 | H272 | 109.5° | 109.5° |
| C22 | C27 | H271 | 109.4° | 109.5° |
| C39 | C44 | H441 | 120.5° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.7° |
| H242 | C24 | H241 | 109.5° | 109.4° |
| H262 | C26 | H261 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.4° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.6° |
| H182 | C18 | H181 | 109.4° | 109.6° |
| H191 | C19 | H192 | 109.5° | 109.6° |
| H231 | C23 | H232 | 109.5° | 109.6° |
| H272 | C27 | H271 | 109.5° | 109.6° |
| H313 | C31 | H311 | 109.5° | 109.5° |
| H313 | C31 | H312 | 109.4° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 179.9° | 180.0° |
| C01 | O02 | C03 | C46 | 0.4° | 0.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.1° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| O02 | C03 | C04 | C46 | 179.7° | 180.0° |
| O02 | C03 | C04 | O05 | 0.2° | 0.0° |
| O02 | C03 | C04 | C07 | 179.5° | 180.0° |
| O02 | C03 | C46 | C45 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.1° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | C46 | H461 | 0.0° | 0.0° |
| C03 | C04 | O05 | C06 | 114.8° | 90.1° |
| C03 | C04 | O05 | C07 | 179.2° | 179.9° |
| C03 | C04 | C07 | C08 | 0.4° | 0.1° |
| C04 | C03 | C46 | C45 | 0.3° | 0.0° |
| C03 | C04 | C07 | C11 | 179.8° | 179.9° |
| C04 | C03 | C46 | H461 | 179.7° | 179.9° |
| C06 | O05 | C04 | C07 | 65.9° | 90.0° |
| O05 | C06 | H061 | H062 | 120.0° | 120.0° |
| O05 | C06 | H061 | H063 | 120.0° | 120.0° |
| O05 | C06 | H062 | H063 | 120.0° | 120.1° |
| O05 | C04 | C07 | C08 | 179.6° | 180.0° |
| O05 | C04 | C03 | C46 | 179.5° | 180.0° |
| O05 | C04 | C07 | C11 | 0.6° | 0.0° |
| C04 | O05 | C06 | H061 | 180.0° | 60.0° |
| C04 | O05 | C06 | H062 | 60.0° | 59.9° |
| C04 | O05 | C06 | H063 | 60.0° | 180.0° |
| C04 | C07 | C08 | C11 | 179.9° | 180.0° |
| C04 | C07 | C11 | C10 | 179.0° | 180.0° |
| C04 | C07 | C08 | N09 | 179.9° | 180.0° |
| C04 | C07 | C08 | C45 | 0.0° | 0.0° |
| C07 | C04 | C03 | C46 | 0.3° | 0.1° |
| C04 | C07 | C11 | H111 | 1.0° | 0.0° |
| C07 | C08 | N09 | C10 | 1.3° | 0.1° |
| C08 | C07 | C11 | C10 | 1.2° | 0.0° |
| C07 | C08 | N09 | C45 | 179.8° | 179.9° |
| C07 | C08 | C45 | C46 | 0.5° | 0.0° |
| C08 | C07 | C11 | H111 | 178.8° | 180.0° |
| C07 | C08 | C45 | H451 | 179.5° | 180.0° |
| C07 | C08 | N09 | H091 | 178.7° | 180.0° |
| N09 | C10 | C11 | C12 | 173.4° | 179.8° |
| N09 | C10 | C12 | O13 | 33.4° | 157.4° |
| N09 | C10 | C12 | N14 | 154.3° | 22.6° |
| C10 | N09 | C08 | H091 | 180.0° | 179.9° |
| C10 | N09 | C08 | C45 | 178.9° | 180.0° |
| N09 | C10 | C11 | C07 | 2.0° | 0.0° |
| N09 | C10 | C11 | H111 | 178.0° | 180.0° |
| C11 | C10 | C12 | O13 | 139.0° | 22.8° |
| C11 | C10 | C12 | N14 | 33.3° | 157.2° |
| C11 | C10 | N09 | C08 | 2.0° | 0.1° |
| C10 | C11 | C07 | H111 | 180.0° | 180.0° |
| C11 | C10 | N09 | H091 | 177.9° | 180.0° |
| C10 | C12 | O13 | N14 | 173.4° | 180.0° |
| C10 | C12 | N14 | C15 | 176.8° | 173.3° |
| C12 | C10 | N09 | C08 | 175.6° | 179.8° |
| C12 | C10 | C11 | C07 | 175.4° | 179.8° |
| C10 | C12 | N14 | C19 | 7.9° | 6.8° |
| C12 | C10 | C11 | H111 | 4.6° | 0.2° |
| C12 | C10 | N09 | H091 | 4.4° | 0.2° |
| O13 | C12 | N14 | C15 | 4.4° | 6.8° |
| O13 | C12 | N14 | C19 | 179.7° | 173.2° |
| C12 | N14 | C15 | C19 | 176.0° | 180.0° |
| C12 | N14 | C15 | C16 | 115.7° | 124.8° |
| C12 | N14 | C19 | C18 | 114.9° | 124.8° |
| C12 | N14 | C15 | H151 | 4.4° | 5.1° |
| C12 | N14 | C15 | H152 | 124.2° | 115.3° |
| C12 | N14 | C19 | H191 | 4.6° | 115.5° |
| C12 | N14 | C19 | H192 | 125.6° | 4.9° |
| N14 | C15 | C16 | H151 | 120.1° | 119.7° |
| N14 | C15 | C16 | H152 | 120.1° | 119.8° |
| N14 | C15 | C16 | N17 | 54.0° | 49.4° |
| C15 | N14 | C19 | C18 | 60.6° | 55.2° |
| N14 | C15 | H151 | H152 | 119.7° | 120.3° |
| N14 | C15 | C16 | H161 | 66.0° | 169.2° |
| N14 | C15 | C16 | H162 | 173.9° | 70.5° |
| C15 | N14 | C19 | H191 | 179.9° | 64.5° |
| C15 | N14 | C19 | H192 | 58.9° | 175.1° |
| C15 | C16 | N17 | H161 | 119.9° | 119.7° |
| C15 | C16 | N17 | H162 | 120.0° | 119.8° |
| C15 | C16 | N17 | C18 | 55.0° | 55.3° |
| C15 | C16 | N17 | C20 | 122.6° | 124.7° |
| C16 | C15 | N14 | C19 | 60.3° | 55.2° |
| C16 | C15 | H151 | H152 | 119.6° | 120.6° |
| C15 | C16 | H161 | H162 | 120.2° | 120.3° |
| C16 | N17 | C18 | C19 | 57.9° | 55.2° |
| C16 | N17 | C18 | C20 | 177.5° | 180.0° |
| C16 | N17 | C20 | O21 | 1.8° | 4.8° |
| C16 | N17 | C20 | C22 | 179.9° | 175.2° |
| N17 | C16 | C15 | H151 | 174.1° | 169.1° |
| N17 | C16 | C15 | H152 | 66.1° | 70.4° |
| N17 | C16 | H161 | H162 | 120.1° | 120.5° |
| C16 | N17 | C18 | H182 | 178.0° | 64.5° |
| C16 | N17 | C18 | H181 | 62.2° | 175.2° |
| C19 | C18 | N17 | H182 | 120.1° | 119.7° |
| C19 | C18 | N17 | H181 | 120.1° | 119.9° |
| C19 | C18 | N17 | C20 | 119.6° | 124.8° |
| C18 | C19 | N14 | H191 | 119.5° | 119.8° |
| C18 | C19 | N14 | H192 | 119.5° | 119.9° |
| C19 | C18 | H182 | H181 | 119.8° | 120.5° |
| C18 | C19 | H191 | H192 | 121.4° | 120.4° |
| C18 | N17 | C20 | O21 | 179.1° | 175.2° |
| C18 | N17 | C20 | C22 | 2.8° | 4.8° |
| N17 | C18 | C19 | N14 | 57.6° | 49.4° |
| C18 | N17 | C16 | H161 | 65.0° | 175.0° |
| C18 | N17 | C16 | H162 | 174.9° | 64.6° |
| N17 | C18 | H182 | H181 | 119.7° | 120.4° |
| N17 | C18 | C19 | H191 | 177.1° | 70.3° |
| N17 | C18 | C19 | H192 | 62.0° | 169.3° |
| N17 | C20 | O21 | C22 | 178.1° | 180.0° |
| N17 | C20 | C22 | C23 | 94.1° | 68.3° |
| N17 | C20 | C22 | C27 | 142.9° | 172.0° |
| N17 | C20 | C22 | H221 | 25.9° | 51.9° |
| C20 | N17 | C16 | H161 | 117.4° | 5.0° |
| C20 | N17 | C16 | H162 | 2.7° | 115.4° |
| C20 | N17 | C18 | H182 | 0.5° | 115.5° |
| C20 | N17 | C18 | H181 | 120.3° | 4.8° |
| O21 | C20 | C22 | C23 | 87.8° | 111.7° |
| O21 | C20 | C22 | C27 | 35.1° | 8.0° |
| O21 | C20 | C22 | H221 | 152.1° | 128.1° |
| C20 | C22 | C23 | C27 | 118.9° | 119.9° |
| C20 | C22 | C23 | H221 | 119.5° | 120.2° |
| C20 | C22 | C23 | C24 | 178.9° | 62.2° |
| C20 | C22 | C27 | C26 | 174.7° | 62.3° |
| C20 | C22 | C27 | H221 | 116.4° | 120.1° |
| C20 | C22 | C23 | H231 | 61.2° | 57.7° |
| C20 | C22 | C23 | H232 | 59.0° | 177.8° |
| C20 | C22 | C27 | H272 | 65.3° | 177.8° |
| C20 | C22 | C27 | H271 | 54.6° | 57.7° |
| C22 | C23 | C24 | H231 | 119.9° | 119.9° |
| C22 | C23 | C24 | H232 | 119.9° | 119.9° |
| C22 | C23 | C24 | N25 | 54.7° | 59.2° |
| C23 | C22 | C27 | C26 | 63.3° | 57.7° |
| C23 | C22 | C27 | H221 | 121.6° | 120.0° |
| C22 | C23 | C24 | H242 | 175.0° | 60.8° |
| C22 | C23 | C24 | H241 | 65.7° | 179.2° |
| C22 | C23 | H231 | H232 | 120.3° | 120.1° |
| C23 | C22 | C27 | H272 | 56.7° | 62.3° |
| C23 | C22 | C27 | H271 | 176.7° | 177.6° |
| C23 | C24 | N25 | H242 | 120.4° | 120.0° |
| C23 | C24 | N25 | H241 | 120.3° | 120.0° |
| C23 | C24 | N25 | C26 | 50.2° | 61.7° |
| C23 | C24 | N25 | C28 | 103.1° | 174.2° |
| C24 | C23 | C22 | C27 | 62.2° | 57.7° |
| C24 | C23 | C22 | H221 | 59.4° | 177.6° |
| C23 | C24 | H242 | H241 | 118.9° | 120.0° |
| C24 | C23 | H231 | H232 | 120.3° | 120.1° |
| C24 | N25 | C26 | C27 | 50.3° | 61.8° |
| C24 | N25 | C26 | C28 | 153.3° | 124.1° |
| C24 | N25 | C28 | N29 | 160.8° | 56.0° |
| C24 | N25 | C28 | N34 | 20.0° | 124.2° |
| N25 | C24 | H242 | H241 | 118.9° | 119.9° |
| C24 | N25 | C26 | H262 | 69.9° | 178.3° |
| C24 | N25 | C26 | H261 | 170.6° | 58.3° |
| N25 | C24 | C23 | H231 | 65.2° | 179.1° |
| N25 | C24 | C23 | H232 | 174.6° | 60.7° |
| C27 | C26 | N25 | H262 | 120.3° | 119.9° |
| C27 | C26 | N25 | H261 | 120.3° | 120.1° |
| C27 | C26 | N25 | C28 | 103.0° | 174.1° |
| C26 | C27 | C22 | H272 | 120.0° | 120.0° |
| C26 | C27 | C22 | H271 | 120.0° | 119.9° |
| C26 | C27 | C22 | H221 | 58.3° | 177.7° |
| C27 | C26 | H262 | H261 | 119.3° | 120.0° |
| C26 | C27 | H272 | H271 | 119.9° | 120.2° |
| C26 | N25 | C28 | N29 | 10.3° | 179.7° |
| N25 | C26 | C27 | C22 | 55.9° | 59.2° |
| C26 | N25 | C28 | N34 | 170.5° | 0.0° |
| C26 | N25 | C24 | H242 | 170.5° | 58.3° |
| C26 | N25 | C24 | H241 | 70.2° | 178.2° |
| N25 | C26 | H262 | H261 | 119.3° | 120.0° |
| N25 | C26 | C27 | H272 | 64.1° | 60.7° |
| N25 | C26 | C27 | H271 | 175.9° | 179.1° |
| N25 | C28 | N29 | N34 | 179.2° | 179.7° |
| N25 | C28 | N29 | C30 | 179.5° | 180.0° |
| N25 | C28 | N34 | C33 | 179.8° | 180.0° |
| C28 | N25 | C24 | H242 | 17.3° | 65.8° |
| C28 | N25 | C24 | H241 | 136.6° | 54.1° |
| C28 | N25 | C26 | H262 | 136.8° | 54.2° |
| C28 | N25 | C26 | H261 | 17.3° | 65.8° |
| C28 | N29 | C30 | C31 | 180.0° | 180.0° |
| C28 | N29 | C30 | C32 | 0.1° | 0.0° |
| N29 | C28 | N34 | C33 | 0.6° | 0.2° |
| N29 | C30 | C31 | C32 | 179.9° | 179.9° |
| N29 | C30 | C32 | C33 | 0.1° | 0.2° |
| C30 | N29 | C28 | N34 | 0.4° | 0.2° |
| N29 | C30 | C31 | H313 | 0.0° | 90.0° |
| N29 | C30 | C31 | H311 | 120.0° | 150.0° |
| N29 | C30 | C31 | H312 | 120.0° | 30.0° |
| N29 | C30 | C32 | H321 | 179.9° | 180.0° |
| C31 | C30 | C32 | C33 | 180.0° | 179.7° |
| C30 | C31 | H313 | H311 | 120.0° | 120.0° |
| C30 | C31 | H313 | H312 | 120.0° | 120.0° |
| C30 | C31 | H311 | H312 | 120.0° | 120.0° |
| C31 | C30 | C32 | H321 | 0.0° | 0.1° |
| C30 | C32 | C33 | H321 | 180.0° | 179.8° |
| C30 | C32 | C33 | N34 | 0.4° | 0.2° |
| C30 | C32 | C33 | C35 | 179.5° | 180.0° |
| C32 | C30 | C31 | H313 | 179.9° | 89.9° |
| C32 | C30 | C31 | H311 | 60.0° | 30.1° |
| C32 | C30 | C31 | H312 | 59.9° | 150.0° |
| C32 | C33 | N34 | C35 | 179.2° | 179.7° |
| C32 | C33 | C35 | O36 | 22.3° | 0.1° |
| C32 | C33 | C35 | N37 | 157.4° | 180.0° |
| C32 | C33 | N34 | C28 | 0.6° | 0.0° |
| N34 | C33 | C35 | O36 | 158.5° | 179.8° |
| N34 | C33 | C35 | N37 | 21.8° | 0.3° |
| N34 | C33 | C32 | H321 | 179.6° | 179.9° |
| C33 | C35 | O36 | N37 | 179.6° | 179.9° |
| C33 | C35 | N37 | C38 | 179.3° | 180.0° |
| C35 | C33 | N34 | C28 | 179.8° | 179.8° |
| C35 | C33 | C32 | H321 | 0.5° | 0.2° |
| C33 | C35 | N37 | H371 | 0.7° | 0.0° |
| O36 | C35 | N37 | C38 | 0.3° | 0.0° |
| O36 | C35 | N37 | H371 | 179.7° | 180.0° |
| C35 | N37 | C38 | H371 | 180.0° | 180.0° |
| C35 | N37 | C38 | C39 | 104.5° | 180.0° |
| C35 | N37 | C38 | H381 | 15.2° | 60.0° |
| C35 | N37 | C38 | H382 | 135.7° | 60.0° |
| N37 | C38 | C39 | H381 | 119.8° | 120.1° |
| N37 | C38 | C39 | H382 | 119.7° | 120.0° |
| N37 | C38 | C39 | C40 | 66.1° | 89.7° |
| N37 | C38 | C39 | C44 | 113.5° | 89.9° |
| N37 | C38 | H381 | H382 | 120.7° | 120.1° |
| C38 | C39 | C40 | C44 | 179.6° | 179.7° |
| C38 | C39 | C40 | C41 | 179.9° | 180.0° |
| C38 | C39 | C44 | C43 | 179.7° | 179.7° |
| C39 | C38 | H381 | H382 | 120.8° | 119.9° |
| C38 | C39 | C40 | H401 | 0.1° | 0.0° |
| C38 | C39 | C44 | H441 | 0.3° | 0.0° |
| C39 | C38 | N37 | H371 | 75.5° | 0.0° |
| C39 | C40 | C41 | H401 | 180.0° | 180.0° |
| C39 | C40 | C41 | C42 | 0.1° | 0.0° |
| C40 | C39 | C44 | C43 | 0.1° | 0.6° |
| C40 | C39 | C38 | H381 | 53.6° | 30.4° |
| C40 | C39 | C38 | H382 | 174.2° | 150.3° |
| C39 | C40 | C41 | H411 | 179.9° | 180.0° |
| C40 | C39 | C44 | H441 | 179.9° | 179.7° |
| C40 | C41 | C42 | H411 | 180.0° | 180.0° |
| C40 | C41 | C42 | C43 | 0.2° | 0.0° |
| C41 | C40 | C39 | C44 | 0.3° | 0.3° |
| C40 | C41 | C42 | H421 | 179.8° | 180.0° |
| C41 | C42 | C43 | H421 | 180.0° | 180.0° |
| C41 | C42 | C43 | C44 | 0.4° | 0.3° |
| C42 | C41 | C40 | H401 | 179.8° | 180.0° |
| C41 | C42 | C43 | H431 | 179.7° | 180.0° |
| C42 | C43 | C44 | H431 | 180.0° | 179.7° |
| C42 | C43 | C44 | C39 | 0.2° | 0.6° |
| C43 | C42 | C41 | H411 | 179.8° | 180.0° |
| C42 | C43 | C44 | H441 | 179.8° | 179.7° |
| C43 | C44 | C39 | H441 | 180.0° | 179.7° |
| C44 | C43 | C42 | H421 | 179.6° | 179.7° |
| N09 | C08 | C45 | C46 | 179.7° | 179.9° |
| N09 | C08 | C07 | C11 | 0.0° | 0.0° |
| N09 | C08 | C45 | H451 | 0.3° | 0.1° |
| C08 | C45 | C46 | H451 | 180.0° | 180.0° |
| C08 | C45 | C46 | C03 | 0.7° | 0.0° |
| C45 | C08 | C07 | C11 | 179.8° | 180.0° |
| C08 | C45 | C46 | H461 | 179.3° | 180.0° |
| C45 | C08 | N09 | H091 | 1.1° | 0.1° |
| C45 | C46 | C03 | H461 | 180.0° | 179.9° |
| C03 | C46 | C45 | H451 | 179.3° | 180.0° |
| C19 | N14 | C15 | H151 | 179.6° | 174.9° |
| C19 | N14 | C15 | H152 | 59.8° | 64.7° |
| N14 | C19 | C18 | H182 | 177.6° | 70.3° |
| N14 | C19 | C18 | H181 | 62.6° | 169.3° |
| N14 | C19 | H191 | H192 | 121.4° | 120.4° |
| C22 | C27 | C26 | H262 | 64.4° | 179.2° |
| C22 | C27 | C26 | H261 | 176.2° | 60.9° |
| C27 | C22 | C23 | H231 | 57.7° | 177.6° |
| C27 | C22 | C23 | H232 | 177.9° | 62.2° |
| C22 | C27 | H272 | H271 | 119.9° | 120.1° |
| C44 | C39 | C38 | H381 | 126.7° | 150.0° |
| C44 | C39 | C38 | H382 | 6.2° | 30.1° |
| C44 | C39 | C40 | H401 | 179.7° | 179.7° |
| C39 | C44 | C43 | H431 | 179.8° | 179.7° |
| H151 | C15 | C16 | H161 | 54.2° | 71.1° |
| H151 | C15 | C16 | H162 | 66.0° | 49.2° |
| H152 | C15 | C16 | H161 | 173.9° | 49.4° |
| H152 | C15 | C16 | H162 | 53.8° | 169.7° |
| H221 | C22 | C23 | H231 | 179.3° | 62.5° |
| H221 | C22 | C23 | H232 | 60.5° | 57.7° |
| H221 | C22 | C27 | H272 | 178.3° | 57.7° |
| H221 | C22 | C27 | H271 | 61.7° | 62.4° |
| H242 | C24 | C23 | H231 | 55.2° | 59.1° |
| H242 | C24 | C23 | H232 | 65.1° | 179.3° |
| H241 | C24 | C23 | H231 | 174.5° | 60.9° |
| H241 | C24 | C23 | H232 | 54.2° | 59.3° |
| H262 | C26 | C27 | H272 | 175.6° | 59.2° |
| H262 | C26 | C27 | H271 | 55.7° | 61.0° |
| H261 | C26 | C27 | H272 | 56.1° | 179.2° |
| H261 | C26 | C27 | H271 | 63.8° | 59.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H061 | C06 | H062 | H063 | 120.0° | 120.0° |
| H182 | C18 | C19 | H191 | 62.9° | 170.0° |
| H182 | C18 | C19 | H192 | 58.1° | 49.6° |
| H181 | C18 | C19 | H191 | 57.0° | 49.6° |
| H181 | C18 | C19 | H192 | 177.9° | 70.8° |
| H313 | C31 | H311 | H312 | 120.0° | 120.0° |
| H381 | C38 | N37 | H371 | 164.8° | 120.0° |
| H382 | C38 | N37 | H371 | 44.3° | 120.0° |
| H401 | C40 | C41 | H411 | 0.1° | 0.1° |
| H411 | C41 | C42 | H421 | 0.2° | 0.0° |
| H421 | C42 | C43 | H431 | 0.4° | 0.0° |
| H431 | C43 | C44 | H441 | 0.2° | 0.0° |
| H451 | C45 | C46 | H461 | 0.7° | 0.1° |
