A1JRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | sing | 1.43Å | 1.45Å | |
| C07 | C15 | sing | 1.53Å | 1.47Å | |
| C07 | C06 | sing | 1.53Å | 1.55Å | |
| O16 | C15 | sing | 1.43Å | 1.48Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C15 | C13 | sing | 1.53Å | 1.48Å | |
| C06 | O05 | sing | 1.43Å | 1.39Å | |
| C06 | O09 | sing | 1.43Å | 1.48Å | |
| O05 | C04 | sing | 1.43Å | 1.41Å | |
| C02 | C04 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C04 | C17 | sing | 1.53Å | 1.54Å | |
| O09 | C10 | sing | 1.43Å | 1.48Å | |
| C13 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | O14 | sing | 1.43Å | 1.44Å | |
| O37 | C36 | doub | 1.21Å | 1.26Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C36 | O38 | sing | 1.34Å | 1.26Å | |
| C36 | C35 | sing | 1.51Å | 1.52Å | |
| C35 | N34 | sing | 1.47Å | 1.46Å | |
| C35 | C39 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C20 | sing | 1.53Å | 1.57Å | |
| N34 | C33 | sing | 1.35Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| O42 | C32 | doub | 1.21Å | 1.19Å | |
| C11 | O12 | sing | 1.43Å | 1.41Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C39 | C40 | sing | 1.53Å | 1.55Å | |
| C32 | C33 | sing | 1.49Å | 1.55Å | |
| C32 | C31 | sing | 1.51Å | 1.55Å | |
| C33 | O41 | doub | 1.21Å | 1.19Å | |
| N29 | C30 | sing | 1.46Å | 1.43Å | |
| N29 | C28 | sing | 1.35Å | 1.48Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | C43 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| C28 | O45 | doub | 1.21Å | 1.19Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C43 | C44 | sing | 1.53Å | 1.32Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | 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 | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C43 | H1 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C44 | H2 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N34 | H341 | sing | 0.97Å | 1.00Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| O16 | H161 | sing | 0.97Å | 0.95Å | |
| O38 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | C15 | 106.0° | 109.5° |
| O08 | C07 | C06 | 106.6° | 109.6° |
| O08 | C07 | H071 | 109.1° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C15 | C07 | C06 | 118.3° | 109.2° |
| C07 | C15 | O16 | 108.7° | 109.6° |
| C07 | C15 | C13 | 113.4° | 109.0° |
| C07 | C15 | H151 | 108.8° | 109.6° |
| C15 | C07 | H071 | 108.8° | 109.6° |
| C07 | C06 | O05 | 110.6° | 109.5° |
| C07 | C06 | O09 | 115.7° | 109.4° |
| C07 | C06 | H061 | 106.1° | 109.5° |
| C06 | C07 | H071 | 107.8° | 109.6° |
| O16 | C15 | C13 | 108.4° | 109.5° |
| O16 | C15 | H151 | 108.8° | 109.6° |
| C15 | O16 | H161 | 109.5° | 114.0° |
| C01 | C02 | C04 | 110.5° | 109.5° |
| C01 | C02 | C03 | 107.8° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.4° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.4° | 109.5° |
| C15 | C13 | C10 | 110.3° | 109.2° |
| C15 | C13 | O14 | 109.2° | 109.5° |
| C15 | C13 | H131 | 109.3° | 109.6° |
| C13 | C15 | H151 | 108.7° | 109.5° |
| O05 | C06 | O09 | 109.2° | 109.5° |
| C06 | O05 | C04 | 116.5° | 114.0° |
| O05 | C06 | H061 | 108.0° | 109.5° |
| C06 | O09 | C10 | 117.8° | 114.1° |
| O09 | C06 | H061 | 106.9° | 109.5° |
| O05 | C04 | C02 | 108.9° | 109.5° |
| O05 | C04 | C17 | 107.4° | 109.4° |
| O05 | C04 | H041 | 110.6° | 109.5° |
| C04 | C02 | C03 | 116.2° | 109.5° |
| C02 | C04 | C17 | 112.5° | 109.5° |
| C04 | C02 | H021 | 107.4° | 109.5° |
| C02 | C04 | H041 | 108.7° | 109.5° |
| C03 | C02 | H021 | 107.3° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C04 | C17 | C18 | 108.2° | 109.5° |
| C04 | C17 | H171 | 109.8° | 109.4° |
| C04 | C17 | H172 | 109.8° | 109.5° |
| C17 | C04 | H041 | 108.8° | 109.4° |
| O09 | C10 | C13 | 113.8° | 109.4° |
| O09 | C10 | C11 | 108.7° | 109.5° |
| O09 | C10 | H101 | 109.0° | 109.4° |
| C10 | C13 | O14 | 109.6° | 109.5° |
| C13 | C10 | C11 | 108.5° | 109.5° |
| C13 | C10 | H101 | 108.3° | 109.5° |
| C10 | C13 | H131 | 108.7° | 109.5° |
| O14 | C13 | H131 | 109.9° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| O37 | C36 | O38 | 120.3° | 120.0° |
| O37 | C36 | C35 | 119.4° | 120.0° |
| C10 | C11 | O12 | 109.2° | 109.5° |
| C11 | C10 | H101 | 108.6° | 109.5° |
| C10 | C11 | H111 | 109.6° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C17 | C18 | C19 | 115.2° | 109.5° |
| C18 | C17 | H171 | 109.8° | 109.5° |
| C18 | C17 | H172 | 109.8° | 109.5° |
| C17 | C18 | H181 | 108.0° | 109.5° |
| C17 | C18 | H182 | 108.0° | 109.5° |
| C18 | C19 | C20 | 114.1° | 109.5° |
| C19 | C18 | H181 | 108.1° | 109.4° |
| C19 | C18 | H182 | 108.0° | 109.4° |
| C18 | C19 | H192 | 108.3° | 109.5° |
| C18 | C19 | H191 | 108.3° | 109.5° |
| O38 | C36 | C35 | 120.3° | 120.0° |
| C36 | O38 | H3 | 109.5° | 117.0° |
| C36 | C35 | N34 | 109.4° | 109.4° |
| C36 | C35 | C39 | 110.9° | 109.5° |
| C36 | C35 | H351 | 108.0° | 109.5° |
| N34 | C35 | C39 | 111.8° | 109.5° |
| C35 | N34 | C33 | 124.1° | 120.0° |
| N34 | C35 | H351 | 108.8° | 109.4° |
| C35 | N34 | H341 | 118.0° | 120.0° |
| C35 | C39 | C40 | 111.1° | 109.5° |
| C39 | C35 | H351 | 107.8° | 109.5° |
| C35 | C39 | H391 | 109.0° | 109.4° |
| C35 | C39 | H392 | 109.1° | 109.4° |
| C22 | C21 | C20 | 109.2° | 109.5° |
| C21 | C22 | C23 | 109.7° | 109.5° |
| C22 | C21 | H212 | 109.5° | 109.4° |
| C22 | C21 | H211 | 109.5° | 109.5° |
| C21 | C22 | H222 | 109.4° | 109.4° |
| C21 | C22 | H221 | 109.4° | 109.5° |
| C21 | C20 | C19 | 117.5° | 109.5° |
| C21 | C20 | H201 | 107.4° | 109.4° |
| C21 | C20 | H202 | 107.4° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.5° |
| N34 | C33 | C32 | 116.3° | 120.0° |
| N34 | C33 | O41 | 122.5° | 120.0° |
| C33 | N34 | H341 | 117.9° | 120.0° |
| C22 | C23 | C24 | 110.1° | 109.5° |
| C23 | C22 | H222 | 109.4° | 109.5° |
| C23 | C22 | H221 | 109.4° | 109.5° |
| C22 | C23 | H231 | 109.3° | 109.5° |
| C22 | C23 | H232 | 109.3° | 109.5° |
| O42 | C32 | C33 | 118.5° | 120.0° |
| O42 | C32 | C31 | 118.6° | 120.0° |
| O12 | C11 | H111 | 109.5° | 109.5° |
| O12 | C11 | H112 | 109.6° | 109.5° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C20 | C19 | H192 | 108.3° | 109.4° |
| C20 | C19 | H191 | 108.3° | 109.4° |
| C19 | C20 | H201 | 107.4° | 109.5° |
| C19 | C20 | H202 | 107.5° | 109.5° |
| C40 | C39 | H391 | 109.1° | 109.5° |
| C40 | C39 | H392 | 109.0° | 109.5° |
| C39 | C40 | H403 | 109.5° | 109.5° |
| C39 | C40 | H402 | 109.4° | 109.5° |
| C39 | C40 | H401 | 109.5° | 109.5° |
| C33 | C32 | C31 | 122.8° | 120.0° |
| C32 | C33 | O41 | 121.2° | 120.0° |
| C32 | C31 | C30 | 110.1° | 109.5° |
| C32 | C31 | H311 | 109.3° | 109.5° |
| C32 | C31 | H312 | 109.3° | 109.4° |
| C30 | N29 | C28 | 119.4° | 120.0° |
| N29 | C30 | C31 | 113.6° | 109.5° |
| N29 | C30 | C43 | 108.5° | 109.5° |
| N29 | C30 | H301 | 109.3° | 109.5° |
| C30 | N29 | H291 | 120.3° | 120.0° |
| N29 | C28 | C27 | 118.6° | 120.0° |
| N29 | C28 | O45 | 120.4° | 120.0° |
| C28 | N29 | H291 | 120.3° | 120.0° |
| C23 | C24 | C25 | 108.2° | 109.5° |
| C24 | C23 | H231 | 109.3° | 109.4° |
| C24 | C23 | H232 | 109.3° | 109.4° |
| C23 | C24 | H242 | 109.8° | 109.4° |
| C23 | C24 | H241 | 109.8° | 109.5° |
| C24 | C25 | C26 | 112.3° | 109.5° |
| C25 | C24 | H242 | 109.8° | 109.4° |
| C25 | C24 | H241 | 109.8° | 109.5° |
| C24 | C25 | H251 | 108.8° | 109.4° |
| C24 | C25 | H252 | 108.8° | 109.5° |
| C31 | C30 | C43 | 109.5° | 109.5° |
| C31 | C30 | H301 | 108.0° | 109.4° |
| C30 | C31 | H311 | 109.3° | 109.5° |
| C30 | C31 | H312 | 109.3° | 109.5° |
| C30 | C43 | C44 | 129.5° | 109.5° |
| C43 | C30 | H301 | 108.0° | 109.4° |
| C30 | C43 | H1 | 104.3° | 109.5° |
| C30 | C43 | H431 | 104.3° | 109.4° |
| C28 | C27 | C26 | 111.7° | 109.5° |
| C27 | C28 | O45 | 120.9° | 120.0° |
| C28 | C27 | H271 | 108.9° | 109.5° |
| C28 | C27 | H272 | 108.9° | 109.5° |
| C27 | C26 | C25 | 113.0° | 109.5° |
| C27 | C26 | H262 | 108.6° | 109.5° |
| C27 | C26 | H261 | 108.6° | 109.5° |
| C26 | C27 | H271 | 108.9° | 109.4° |
| C26 | C27 | H272 | 108.9° | 109.5° |
| C26 | C25 | H251 | 108.8° | 109.5° |
| C26 | C25 | H252 | 108.8° | 109.5° |
| C25 | C26 | H262 | 108.6° | 109.5° |
| C25 | C26 | H261 | 108.6° | 109.4° |
| C44 | C43 | H1 | 104.3° | 109.5° |
| C44 | C43 | H431 | 104.2° | 109.5° |
| C43 | C44 | H2 | 109.5° | 109.4° |
| C43 | C44 | H442 | 109.4° | 109.5° |
| C43 | C44 | H441 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.6° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H032 | C03 | H033 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H403 | C40 | H402 | 109.5° | 109.5° |
| H403 | C40 | H401 | 109.5° | 109.5° |
| H402 | C40 | H401 | 109.5° | 109.4° |
| H1 | C43 | H431 | 109.5° | 109.4° |
| H2 | C44 | H442 | 109.5° | 109.5° |
| H2 | C44 | H441 | 109.4° | 109.5° |
| H442 | C44 | H441 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C15 | C06 | 119.4° | 119.9° |
| O08 | C07 | C15 | H071 | 117.2° | 120.1° |
| O08 | C07 | C06 | H071 | 117.0° | 120.2° |
| O08 | C07 | C15 | O16 | 105.7° | 63.2° |
| O08 | C07 | C15 | C13 | 133.6° | 176.9° |
| O08 | C07 | C06 | O05 | 140.7° | 62.5° |
| O08 | C07 | C06 | O09 | 94.5° | 177.5° |
| O08 | C07 | C15 | H151 | 12.6° | 57.1° |
| O08 | C07 | C06 | H061 | 23.8° | 57.5° |
| C15 | C07 | C06 | H071 | 123.9° | 120.0° |
| C07 | C15 | O16 | C13 | 123.7° | 119.5° |
| C07 | C15 | O16 | H151 | 118.3° | 120.3° |
| C07 | C15 | C13 | H151 | 121.1° | 119.9° |
| C15 | C07 | C06 | O05 | 100.2° | 177.6° |
| C15 | C07 | C06 | O09 | 24.6° | 57.7° |
| C07 | C15 | C13 | C10 | 54.2° | 57.0° |
| C07 | C15 | C13 | O14 | 174.6° | 176.9° |
| C07 | C15 | C13 | H131 | 65.2° | 63.0° |
| C15 | C07 | C06 | H061 | 142.9° | 62.4° |
| C15 | C07 | O08 | H081 | 180.0° | 179.9° |
| C07 | C15 | O16 | H161 | 180.0° | 60.5° |
| C06 | C07 | C15 | O16 | 134.9° | 176.9° |
| C06 | C07 | C15 | C13 | 14.2° | 57.0° |
| C07 | C06 | O05 | O09 | 128.4° | 120.0° |
| C07 | C06 | O05 | H061 | 115.7° | 120.0° |
| C07 | C06 | O09 | H061 | 117.9° | 120.0° |
| C07 | C06 | O05 | C04 | 179.7° | 169.1° |
| C07 | C06 | O09 | C10 | 21.8° | 61.1° |
| C06 | C07 | C15 | H151 | 106.8° | 62.8° |
| C06 | C07 | O08 | H081 | 53.2° | 60.2° |
| O16 | C15 | C13 | H151 | 118.1° | 120.2° |
| O16 | C15 | C13 | C10 | 175.0° | 176.9° |
| O16 | C15 | C13 | O14 | 64.6° | 63.2° |
| O16 | C15 | C13 | H131 | 55.6° | 57.0° |
| O16 | C15 | C07 | H071 | 11.5° | 56.9° |
| C01 | C02 | C04 | O05 | 95.9° | 175.9° |
| C01 | C02 | C04 | C03 | 123.2° | 120.0° |
| C01 | C02 | C04 | H021 | 116.8° | 120.0° |
| C01 | C02 | C03 | H021 | 115.3° | 120.0° |
| C01 | C02 | C04 | C17 | 145.2° | 64.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 180.0° | 60.0° |
| C01 | C02 | C03 | H033 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.0° |
| C01 | C02 | C04 | H041 | 24.7° | 55.8° |
| C15 | C13 | C10 | O09 | 57.3° | 57.6° |
| C15 | C13 | C10 | O14 | 120.2° | 119.9° |
| C15 | C13 | C10 | H131 | 119.8° | 120.0° |
| C15 | C13 | O14 | H131 | 119.8° | 120.2° |
| C15 | C13 | C10 | C11 | 178.3° | 177.6° |
| C15 | C13 | C10 | H101 | 64.0° | 62.3° |
| C13 | C15 | C07 | H071 | 109.2° | 63.0° |
| C15 | C13 | O14 | H141 | 180.0° | 60.3° |
| C13 | C15 | O16 | H161 | 56.3° | 180.0° |
| O05 | C06 | O09 | H061 | 116.6° | 120.0° |
| C06 | O05 | C04 | C02 | 146.5° | 91.0° |
| C06 | O05 | C04 | C17 | 91.4° | 149.0° |
| O05 | C06 | O09 | C10 | 103.7° | 178.9° |
| C06 | O05 | C04 | H041 | 27.1° | 29.0° |
| O05 | C06 | C07 | H071 | 23.7° | 57.6° |
| O09 | C06 | O05 | C04 | 51.3° | 70.9° |
| C06 | O09 | C10 | C13 | 18.0° | 61.1° |
| C06 | O09 | C10 | C11 | 139.0° | 178.9° |
| C06 | O09 | C10 | H101 | 102.9° | 58.9° |
| O09 | C06 | C07 | H071 | 148.5° | 62.3° |
| O05 | C04 | C02 | C17 | 118.9° | 120.0° |
| O05 | C04 | C02 | H041 | 120.5° | 120.1° |
| O05 | C04 | C02 | C03 | 141.0° | 64.1° |
| O05 | C04 | C17 | H041 | 119.7° | 120.0° |
| O05 | C04 | C17 | C18 | 43.6° | 65.0° |
| O05 | C04 | C17 | H171 | 163.4° | 175.0° |
| O05 | C04 | C17 | H172 | 76.2° | 55.1° |
| O05 | C04 | C02 | H021 | 20.9° | 55.9° |
| C04 | O05 | C06 | H061 | 64.6° | 49.1° |
| C04 | C02 | C03 | H021 | 120.1° | 120.0° |
| C02 | C04 | C17 | H041 | 120.5° | 120.0° |
| C02 | C04 | C17 | C18 | 76.2° | 175.0° |
| C02 | C04 | C17 | H171 | 43.6° | 55.0° |
| C02 | C04 | C17 | H172 | 164.0° | 64.9° |
| C04 | C02 | C01 | H011 | 180.0° | 174.1° |
| C04 | C02 | C01 | H012 | 60.0° | 54.0° |
| C04 | C02 | C01 | H013 | 60.0° | 66.0° |
| C04 | C02 | C03 | H032 | 55.5° | 60.0° |
| C04 | C02 | C03 | H033 | 175.4° | 60.0° |
| C04 | C02 | C03 | H031 | 64.6° | 180.0° |
| C03 | C02 | C04 | C17 | 22.0° | 55.8° |
| C03 | C02 | C01 | H011 | 52.1° | 65.9° |
| C03 | C02 | C01 | H012 | 172.1° | 174.0° |
| C03 | C02 | C01 | H013 | 67.9° | 54.0° |
| C02 | C03 | H032 | H033 | 120.0° | 119.9° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 98.5° | 175.8° |
| C04 | C17 | C18 | H171 | 119.8° | 119.9° |
| C04 | C17 | C18 | H172 | 119.8° | 120.0° |
| C04 | C17 | C18 | C19 | 175.2° | 180.0° |
| C04 | C17 | H171 | H172 | 120.6° | 120.0° |
| C04 | C17 | C18 | H181 | 54.3° | 60.0° |
| C04 | C17 | C18 | H182 | 64.0° | 60.0° |
| C17 | C04 | C02 | H021 | 98.0° | 175.9° |
| O09 | C10 | C13 | C11 | 121.0° | 120.0° |
| O09 | C10 | C13 | H101 | 121.3° | 119.9° |
| O09 | C10 | C13 | O14 | 177.5° | 177.5° |
| O09 | C10 | C11 | H101 | 118.4° | 120.0° |
| O09 | C10 | C11 | O12 | 37.6° | 65.0° |
| O09 | C10 | C11 | H111 | 157.5° | 175.0° |
| O09 | C10 | C11 | H112 | 82.4° | 55.0° |
| O09 | C10 | C13 | H131 | 62.5° | 62.4° |
| C10 | O09 | C06 | H061 | 139.7° | 58.9° |
| C10 | C13 | O14 | H131 | 119.3° | 120.1° |
| C13 | C10 | C11 | H101 | 117.5° | 120.1° |
| C13 | C10 | C11 | O12 | 161.7° | 175.0° |
| C13 | C10 | C11 | H111 | 78.3° | 55.1° |
| C13 | C10 | C11 | H112 | 41.8° | 65.0° |
| C10 | C13 | C15 | H151 | 66.9° | 62.9° |
| C10 | C13 | O14 | H141 | 59.1° | 180.0° |
| O14 | C13 | C10 | C11 | 61.5° | 62.5° |
| O14 | C13 | C10 | H101 | 56.2° | 57.6° |
| O14 | C13 | C15 | H151 | 53.5° | 57.0° |
| O37 | C36 | O38 | C35 | 179.2° | 179.9° |
| O37 | C36 | C35 | N34 | 32.0° | 0.1° |
| O37 | C36 | C35 | C39 | 155.7° | 119.9° |
| O37 | C36 | C35 | H351 | 86.3° | 120.0° |
| O37 | C36 | O38 | H3 | 0.0° | 0.0° |
| C10 | C11 | O12 | H111 | 120.0° | 120.0° |
| C10 | C11 | O12 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.1° | 120.0° |
| C11 | C10 | C13 | H131 | 58.6° | 57.6° |
| C10 | C11 | O12 | H121 | 180.0° | 180.0° |
| C17 | C18 | C19 | H181 | 120.9° | 120.0° |
| C17 | C18 | C19 | H182 | 120.8° | 120.0° |
| C17 | C18 | C19 | C20 | 132.0° | 180.0° |
| C18 | C17 | H171 | H172 | 120.6° | 120.1° |
| C17 | C18 | H181 | H182 | 117.4° | 120.1° |
| C17 | C18 | C19 | H192 | 11.4° | 60.0° |
| C17 | C18 | C19 | H191 | 107.3° | 60.0° |
| C18 | C17 | C04 | H041 | 163.3° | 55.0° |
| C18 | C19 | C20 | C21 | 27.2° | 180.0° |
| C18 | C19 | C20 | H192 | 120.7° | 120.0° |
| C18 | C19 | C20 | H191 | 120.7° | 120.0° |
| C19 | C18 | C17 | H171 | 65.1° | 60.1° |
| C19 | C18 | C17 | H172 | 55.4° | 60.0° |
| C19 | C18 | H181 | H182 | 117.4° | 119.9° |
| C18 | C19 | H192 | H191 | 117.9° | 120.0° |
| C18 | C19 | C20 | H201 | 148.3° | 60.0° |
| C18 | C19 | C20 | H202 | 93.9° | 60.0° |
| O38 | C36 | C35 | N34 | 148.8° | 180.0° |
| O38 | C36 | C35 | C39 | 25.1° | 60.0° |
| O38 | C36 | C35 | H351 | 92.8° | 60.1° |
| C36 | C35 | N34 | C39 | 123.3° | 120.1° |
| C36 | C35 | N34 | H351 | 117.8° | 120.0° |
| C36 | C35 | C39 | H351 | 118.0° | 120.1° |
| C36 | C35 | N34 | C33 | 71.4° | 155.0° |
| C36 | C35 | C39 | C40 | 171.4° | 175.0° |
| C36 | C35 | C39 | H391 | 68.3° | 64.9° |
| C36 | C35 | C39 | H392 | 51.2° | 55.0° |
| C36 | C35 | N34 | H341 | 108.6° | 25.1° |
| C35 | C36 | O38 | H3 | 179.2° | 180.0° |
| N34 | C35 | C39 | H351 | 119.5° | 119.9° |
| C35 | N34 | C33 | H341 | 180.0° | 179.9° |
| N34 | C35 | C39 | C40 | 66.1° | 65.0° |
| C35 | N34 | C33 | C32 | 179.9° | 180.0° |
| C35 | N34 | C33 | O41 | 0.4° | 0.1° |
| N34 | C35 | C39 | H391 | 54.1° | 55.1° |
| N34 | C35 | C39 | H392 | 173.6° | 175.0° |
| C39 | C35 | N34 | C33 | 51.9° | 84.9° |
| C35 | C39 | C40 | H391 | 120.2° | 120.0° |
| C35 | C39 | C40 | H392 | 120.3° | 119.9° |
| C35 | C39 | H391 | H392 | 119.3° | 119.9° |
| C35 | C39 | C40 | H403 | 180.0° | 60.0° |
| C35 | C39 | C40 | H402 | 60.0° | 60.1° |
| C35 | C39 | C40 | H401 | 60.0° | 180.0° |
| C39 | C35 | N34 | H341 | 128.1° | 95.0° |
| C22 | C21 | C20 | H212 | 120.0° | 120.0° |
| C22 | C21 | C20 | H211 | 120.0° | 120.0° |
| C21 | C22 | C23 | H222 | 120.0° | 120.0° |
| C21 | C22 | C23 | H221 | 120.1° | 120.0° |
| C22 | C21 | C20 | C19 | 130.6° | 180.0° |
| C21 | C22 | C23 | C24 | 77.1° | 180.0° |
| C22 | C21 | C20 | H201 | 108.2° | 60.0° |
| C22 | C21 | C20 | H202 | 9.5° | 60.0° |
| C22 | C21 | H212 | H211 | 120.1° | 120.0° |
| C21 | C22 | H222 | H221 | 119.9° | 120.0° |
| C21 | C22 | C23 | H231 | 162.7° | 60.0° |
| C21 | C22 | C23 | H232 | 42.9° | 60.0° |
| C20 | C21 | C22 | C23 | 58.7° | 180.0° |
| C21 | C20 | C19 | H201 | 121.1° | 120.0° |
| C21 | C20 | C19 | H202 | 121.1° | 120.0° |
| C21 | C20 | C19 | H192 | 147.8° | 60.0° |
| C21 | C20 | C19 | H191 | 93.5° | 60.0° |
| C21 | C20 | H201 | H202 | 116.3° | 120.0° |
| C20 | C21 | H212 | H211 | 120.1° | 120.0° |
| C20 | C21 | C22 | H222 | 178.7° | 60.0° |
| C20 | C21 | C22 | H221 | 61.4° | 60.0° |
| N34 | C33 | C32 | O42 | 0.3° | 0.0° |
| N34 | C33 | C32 | O41 | 179.7° | 179.9° |
| N34 | C33 | C32 | C31 | 179.9° | 180.0° |
| C33 | N34 | C35 | H351 | 170.8° | 35.0° |
| C22 | C23 | C24 | H231 | 120.1° | 120.0° |
| C22 | C23 | C24 | H232 | 120.1° | 120.0° |
| C22 | C23 | C24 | C25 | 157.4° | 180.0° |
| C23 | C22 | C21 | H212 | 178.7° | 60.0° |
| C23 | C22 | C21 | H211 | 61.3° | 60.0° |
| C23 | C22 | H222 | H221 | 119.9° | 120.0° |
| C22 | C23 | H231 | H232 | 119.7° | 120.0° |
| C22 | C23 | C24 | H242 | 82.9° | 60.0° |
| C22 | C23 | C24 | H241 | 37.6° | 60.0° |
| O42 | C32 | C33 | C31 | 179.8° | 180.0° |
| O42 | C32 | C33 | O41 | 180.0° | 180.0° |
| O42 | C32 | C31 | C30 | 17.6° | 0.0° |
| O42 | C32 | C31 | H311 | 137.6° | 120.0° |
| O42 | C32 | C31 | H312 | 102.6° | 120.0° |
| O12 | C11 | C10 | H101 | 80.8° | 54.9° |
| O12 | C11 | H111 | H112 | 120.1° | 120.0° |
| C20 | C19 | C18 | H181 | 107.1° | 60.0° |
| C20 | C19 | C18 | H182 | 11.2° | 60.0° |
| C20 | C19 | H192 | H191 | 117.9° | 119.9° |
| C19 | C20 | H201 | H202 | 116.4° | 120.0° |
| C19 | C20 | C21 | H212 | 10.7° | 60.0° |
| C19 | C20 | C21 | H211 | 109.4° | 60.0° |
| C40 | C39 | C35 | H351 | 53.4° | 54.9° |
| C40 | C39 | H391 | H392 | 119.2° | 120.1° |
| C39 | C40 | H403 | H402 | 120.0° | 120.0° |
| C39 | C40 | H403 | H401 | 120.0° | 120.0° |
| C39 | C40 | H402 | H401 | 120.0° | 120.0° |
| C33 | C32 | C31 | C30 | 162.3° | 180.0° |
| C33 | C32 | C31 | H311 | 42.2° | 60.0° |
| C33 | C32 | C31 | H312 | 77.6° | 60.0° |
| C32 | C33 | N34 | H341 | 0.1° | 0.1° |
| C31 | C32 | C33 | O41 | 0.1° | 0.0° |
| C32 | C31 | C30 | N29 | 56.7° | 65.0° |
| C32 | C31 | C30 | H311 | 120.1° | 120.0° |
| C32 | C31 | C30 | H312 | 120.1° | 120.0° |
| C32 | C31 | C30 | C43 | 178.1° | 175.0° |
| C32 | C31 | C30 | H301 | 64.6° | 55.0° |
| C32 | C31 | H311 | H312 | 119.7° | 120.0° |
| O41 | C33 | N34 | H341 | 179.6° | 180.0° |
| C30 | N29 | C28 | H291 | 180.0° | 180.0° |
| N29 | C30 | C31 | C43 | 121.4° | 120.0° |
| N29 | C30 | C31 | H301 | 121.3° | 120.0° |
| N29 | C30 | C43 | H301 | 118.3° | 120.0° |
| C30 | N29 | C28 | C27 | 179.7° | 180.0° |
| C30 | N29 | C28 | O45 | 0.5° | 0.0° |
| N29 | C30 | C43 | C44 | 114.4° | 65.0° |
| N29 | C30 | C31 | H311 | 176.8° | 55.0° |
| N29 | C30 | C31 | H312 | 63.4° | 175.0° |
| N29 | C30 | C43 | H1 | 8.1° | 174.9° |
| N29 | C30 | C43 | H431 | 122.9° | 55.1° |
| C28 | N29 | C30 | C31 | 62.6° | 155.0° |
| C28 | N29 | C30 | C43 | 59.4° | 85.0° |
| N29 | C28 | C27 | O45 | 179.8° | 180.0° |
| N29 | C28 | C27 | C26 | 142.4° | 180.0° |
| N29 | C28 | C27 | H271 | 22.1° | 60.1° |
| N29 | C28 | C27 | H272 | 97.2° | 60.0° |
| C28 | N29 | C30 | H301 | 176.8° | 35.0° |
| C23 | C24 | C25 | H242 | 119.8° | 120.0° |
| C23 | C24 | C25 | H241 | 119.8° | 120.0° |
| C23 | C24 | C25 | C26 | 172.5° | 180.0° |
| C24 | C23 | C22 | H222 | 42.9° | 60.0° |
| C24 | C23 | C22 | H221 | 162.8° | 60.0° |
| C24 | C23 | H231 | H232 | 119.7° | 119.9° |
| C23 | C24 | H242 | H241 | 120.6° | 120.0° |
| C23 | C24 | C25 | H251 | 67.1° | 60.0° |
| C23 | C24 | C25 | H252 | 52.0° | 60.0° |
| C24 | C25 | C26 | C27 | 101.4° | 180.0° |
| C24 | C25 | C26 | H251 | 120.4° | 119.9° |
| C24 | C25 | C26 | H252 | 120.4° | 120.1° |
| C25 | C24 | C23 | H231 | 37.2° | 60.0° |
| C25 | C24 | C23 | H232 | 82.6° | 60.0° |
| C25 | C24 | H242 | H241 | 120.6° | 120.0° |
| C24 | C25 | H251 | H252 | 118.7° | 120.0° |
| C24 | C25 | C26 | H262 | 19.1° | 60.0° |
| C24 | C25 | C26 | H261 | 138.1° | 60.0° |
| C31 | C30 | C43 | H301 | 117.3° | 120.0° |
| C31 | C30 | C43 | C44 | 10.0° | 175.0° |
| C30 | C31 | H311 | H312 | 119.7° | 120.0° |
| C31 | C30 | C43 | H1 | 132.5° | 54.9° |
| C31 | C30 | C43 | H431 | 112.7° | 64.9° |
| C31 | C30 | N29 | H291 | 117.4° | 25.0° |
| C30 | C43 | C44 | H1 | 122.6° | 120.0° |
| C30 | C43 | C44 | H431 | 122.6° | 120.0° |
| C43 | C30 | C31 | H311 | 61.8° | 65.0° |
| C43 | C30 | C31 | H312 | 58.0° | 55.0° |
| C30 | C43 | H1 | H431 | 111.1° | 119.9° |
| C30 | C43 | C44 | H2 | 180.0° | 180.0° |
| C30 | C43 | C44 | H442 | 60.0° | 60.0° |
| C30 | C43 | C44 | H441 | 60.0° | 60.0° |
| C43 | C30 | N29 | H291 | 120.6° | 95.0° |
| C28 | C27 | C26 | H271 | 120.3° | 120.0° |
| C28 | C27 | C26 | H272 | 120.3° | 120.0° |
| C28 | C27 | C26 | C25 | 50.5° | 180.0° |
| C28 | C27 | C26 | H262 | 171.1° | 60.0° |
| C28 | C27 | C26 | H261 | 70.0° | 60.0° |
| C28 | C27 | H271 | H272 | 119.0° | 120.0° |
| C27 | C28 | N29 | H291 | 0.3° | 0.0° |
| C26 | C27 | C28 | O45 | 37.7° | 0.0° |
| C27 | C26 | C25 | H262 | 120.5° | 120.1° |
| C27 | C26 | C25 | H261 | 120.5° | 120.0° |
| C27 | C26 | C25 | H251 | 19.0° | 60.0° |
| C27 | C26 | C25 | H252 | 138.2° | 60.0° |
| C27 | C26 | H262 | H261 | 118.4° | 120.0° |
| C26 | C27 | H271 | H272 | 119.0° | 120.0° |
| O45 | C28 | C27 | H271 | 158.1° | 120.0° |
| O45 | C28 | C27 | H272 | 82.6° | 120.0° |
| O45 | C28 | N29 | H291 | 179.6° | 180.0° |
| C26 | C25 | C24 | H242 | 52.7° | 60.0° |
| C26 | C25 | C24 | H241 | 67.7° | 60.0° |
| C26 | C25 | H251 | H252 | 118.7° | 120.0° |
| C25 | C26 | H262 | H261 | 118.4° | 119.9° |
| C25 | C26 | C27 | H271 | 69.8° | 60.0° |
| C25 | C26 | C27 | H272 | 170.9° | 60.0° |
| C44 | C43 | C30 | H301 | 127.2° | 55.0° |
| C44 | C43 | H1 | H431 | 111.0° | 120.1° |
| C43 | C44 | H2 | H442 | 120.0° | 120.0° |
| C43 | C44 | H2 | H441 | 120.0° | 120.0° |
| C43 | C44 | H442 | H441 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 39.2° | 65.0° |
| H101 | C10 | C11 | H112 | 159.2° | 174.9° |
| H101 | C10 | C13 | H131 | 176.2° | 177.7° |
| H111 | C11 | O12 | H121 | 60.0° | 60.0° |
| H112 | C11 | O12 | H121 | 60.0° | 60.0° |
| H131 | C13 | C15 | H151 | 173.7° | 177.2° |
| H131 | C13 | O14 | H141 | 60.2° | 59.9° |
| H151 | C15 | C07 | H071 | 129.8° | 177.2° |
| H151 | C15 | O16 | H161 | 61.7° | 59.9° |
| H171 | C17 | C18 | H181 | 174.1° | 59.9° |
| H171 | C17 | C18 | H182 | 55.8° | 180.0° |
| H171 | C17 | C04 | H041 | 76.9° | 65.0° |
| H172 | C17 | C18 | H181 | 65.5° | 179.9° |
| H172 | C17 | C18 | H182 | 176.2° | 60.0° |
| H172 | C17 | C04 | H041 | 43.5° | 175.1° |
| H181 | C18 | C19 | H192 | 132.2° | 180.0° |
| H181 | C18 | C19 | H191 | 13.6° | 60.0° |
| H182 | C18 | C19 | H192 | 109.4° | 60.0° |
| H182 | C18 | C19 | H191 | 131.9° | 179.9° |
| H192 | C19 | C20 | H201 | 91.0° | 180.0° |
| H192 | C19 | C20 | H202 | 26.7° | 60.1° |
| H191 | C19 | C20 | H201 | 27.6° | 60.0° |
| H191 | C19 | C20 | H202 | 145.4° | 180.0° |
| H201 | C20 | C21 | H212 | 131.8° | 180.0° |
| H201 | C20 | C21 | H211 | 11.7° | 60.0° |
| H202 | C20 | C21 | H212 | 110.5° | 60.0° |
| H202 | C20 | C21 | H211 | 129.4° | 180.0° |
| H212 | C21 | C22 | H222 | 61.3° | 180.0° |
| H212 | C21 | C22 | H221 | 58.6° | 60.0° |
| H211 | C21 | C22 | H222 | 58.8° | 60.0° |
| H211 | C21 | C22 | H221 | 178.7° | 180.0° |
| H222 | C22 | C23 | H231 | 77.3° | 180.0° |
| H222 | C22 | C23 | H232 | 162.9° | 59.9° |
| H221 | C22 | C23 | H231 | 42.7° | 60.0° |
| H221 | C22 | C23 | H232 | 77.1° | 180.0° |
| H231 | C23 | C24 | H242 | 157.0° | 180.0° |
| H231 | C23 | C24 | H241 | 82.5° | 60.1° |
| H232 | C23 | C24 | H242 | 37.2° | 60.0° |
| H232 | C23 | C24 | H241 | 157.7° | 180.0° |
| H242 | C24 | C25 | H251 | 173.1° | 180.0° |
| H242 | C24 | C25 | H252 | 67.8° | 60.0° |
| H241 | C24 | C25 | H251 | 52.7° | 60.0° |
| H241 | C24 | C25 | H252 | 171.8° | 180.0° |
| H251 | C25 | C26 | H262 | 139.6° | 179.9° |
| H251 | C25 | C26 | H261 | 101.5° | 60.0° |
| H252 | C25 | C26 | H262 | 101.3° | 60.1° |
| H252 | C25 | C26 | H261 | 17.6° | 180.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 63.2° | 54.1° |
| H012 | C01 | C02 | H021 | 56.8° | 66.0° |
| H013 | C01 | C02 | H021 | 176.8° | 174.0° |
| H021 | C02 | C03 | H032 | 64.6° | NaN° |
| H021 | C02 | C03 | H033 | 55.3° | 60.1° |
| H021 | C02 | C03 | H031 | 175.3° | 59.9° |
| H021 | C02 | C04 | H041 | 141.5° | 64.2° |
| H032 | C03 | H033 | H031 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 93.2° | 177.7° |
| H071 | C07 | O08 | H081 | 63.0° | 60.0° |
| H262 | C26 | C27 | H271 | 50.8° | 180.0° |
| H262 | C26 | C27 | H272 | 68.6° | 60.0° |
| H261 | C26 | C27 | H271 | 169.7° | 60.0° |
| H261 | C26 | C27 | H272 | 50.4° | 180.0° |
| H301 | C30 | C31 | H311 | 55.5° | 175.1° |
| H301 | C30 | C31 | H312 | 175.3° | 64.9° |
| H301 | C30 | C43 | H1 | 110.2° | 65.0° |
| H301 | C30 | C43 | H431 | 4.6° | 175.1° |
| H301 | C30 | N29 | H291 | 3.2° | 145.0° |
| H351 | C35 | C39 | H391 | 173.6° | 175.0° |
| H351 | C35 | C39 | H392 | 66.9° | 65.1° |
| H351 | C35 | N34 | H341 | 9.2° | 145.1° |
| H391 | C39 | C40 | H403 | 59.8° | 180.0° |
| H391 | C39 | C40 | H402 | 179.8° | 60.0° |
| H391 | C39 | C40 | H401 | 60.2° | 60.0° |
| H392 | C39 | C40 | H403 | 59.7° | 60.0° |
| H392 | C39 | C40 | H402 | 60.3° | 180.0° |
| H392 | C39 | C40 | H401 | 179.7° | 60.0° |
| H403 | C40 | H402 | H401 | 120.0° | 120.0° |
| H1 | C43 | C44 | H2 | 57.4° | 60.0° |
| H1 | C43 | C44 | H442 | 177.4° | 180.0° |
| H1 | C43 | C44 | H441 | 62.6° | 60.0° |
| H431 | C43 | C44 | H2 | 57.4° | 60.0° |
| H431 | C43 | C44 | H442 | 62.6° | 60.0° |
| H431 | C43 | C44 | H441 | 177.4° | 180.0° |
| H2 | C44 | H442 | H441 | 120.0° | 120.0° |
