A1EQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C42 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C43 | C44 | doub | 1.38Å | 1.39Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.42Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C44 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C39 | C34 | sing | 1.51Å | 1.55Å | |
| C23 | N22 | sing | 1.47Å | 1.43Å | |
| N22 | C27 | sing | 1.47Å | 1.44Å | |
| N22 | C19 | sing | 1.47Å | 1.25Å | |
| C20 | C19 | sing | 1.53Å | 1.48Å | |
| C20 | C21 | sing | 1.54Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.48Å | |
| C34 | C35 | sing | 1.54Å | 1.48Å | |
| C34 | N33 | sing | 1.47Å | 1.42Å | |
| C30 | N33 | sing | 1.46Å | 1.48Å | |
| C30 | C31 | sing | 1.50Å | 1.47Å | |
| C30 | C29 | sing | 1.52Å | 1.45Å | |
| C35 | O36 | sing | 1.46Å | 1.40Å | |
| O32 | C31 | doub | 1.21Å | 1.17Å | |
| N33 | C37 | sing | 1.34Å | 1.44Å | |
| C21 | N16 | sing | 1.47Å | 1.50Å | |
| C31 | N28 | sing | 1.34Å | 1.46Å | |
| C29 | N28 | sing | 1.46Å | 1.47Å | |
| C29 | C45 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N28 | C12 | sing | 1.46Å | 1.48Å | |
| C37 | O36 | sing | 1.34Å | 1.45Å | |
| C37 | O38 | doub | 1.21Å | 1.16Å | |
| C13 | C14 | sing | 1.51Å | 1.58Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| N16 | C14 | sing | 1.35Å | 1.49Å | |
| N16 | C17 | sing | 1.47Å | 1.49Å | |
| C14 | O15 | doub | 1.21Å | 1.17Å | |
| C45 | C46 | doub | 1.33Å | 1.32Å | |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| O11 | C10 | doub | 1.21Å | 1.16Å | |
| C46 | C47 | sing | 1.48Å | 1.51Å | |
| C10 | N09 | sing | 1.35Å | 1.47Å | |
| C52 | C47 | doub | 1.39Å | 1.38Å | Aromatic |
| C52 | C51 | sing | 1.38Å | 1.37Å | Aromatic |
| C47 | C48 | sing | 1.39Å | 1.37Å | Aromatic |
| N09 | C02 | sing | 1.46Å | 1.44Å | |
| C51 | C50 | doub | 1.38Å | 1.36Å | Aromatic |
| C48 | C49 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C50 | C49 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.35Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | 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 | |
| C48 | H481 | sing | 1.08Å | 1.08Å | |
| C49 | H491 | sing | 1.08Å | 1.08Å | |
| C50 | H501 | sing | 1.08Å | 1.08Å | |
| C51 | H511 | sing | 1.08Å | 1.08Å | |
| C52 | H521 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | C42 | C43 | 120.2° | 120.0° |
| C42 | C41 | C40 | 119.9° | 120.0° |
| C42 | C41 | H411 | 120.0° | 119.9° |
| C41 | C42 | H421 | 119.9° | 120.0° |
| C42 | C43 | C44 | 119.8° | 120.0° |
| C43 | C42 | H421 | 119.9° | 120.0° |
| C42 | C43 | H431 | 120.1° | 120.0° |
| C41 | C40 | C39 | 119.2° | 120.0° |
| C41 | C40 | H401 | 120.4° | 120.0° |
| C40 | C41 | H411 | 120.0° | 120.1° |
| C43 | C44 | C39 | 119.5° | 120.0° |
| C44 | C43 | H431 | 120.1° | 120.0° |
| C43 | C44 | H441 | 120.2° | 120.0° |
| C40 | C39 | C44 | 121.4° | 120.0° |
| C40 | C39 | C34 | 120.6° | 120.0° |
| C39 | C40 | H401 | 120.4° | 120.0° |
| C25 | C24 | C23 | 114.3° | 109.2° |
| C24 | C25 | C26 | 112.2° | 109.2° |
| C25 | C24 | H241 | 108.3° | 109.5° |
| C25 | C24 | H242 | 108.3° | 109.5° |
| C24 | C25 | H252 | 108.8° | 109.5° |
| C24 | C25 | H251 | 108.8° | 109.5° |
| C24 | C23 | N22 | 119.5° | 109.5° |
| C23 | C24 | H241 | 108.3° | 109.5° |
| C23 | C24 | H242 | 108.2° | 109.5° |
| C24 | C23 | H231 | 106.9° | 109.5° |
| C24 | C23 | H232 | 106.9° | 109.4° |
| C44 | C39 | C34 | 118.0° | 120.0° |
| C39 | C44 | H441 | 120.3° | 120.0° |
| C25 | C26 | C27 | 112.2° | 109.3° |
| C25 | C26 | H261 | 108.8° | 109.4° |
| C25 | C26 | H262 | 108.8° | 109.5° |
| C26 | C25 | H252 | 108.8° | 109.6° |
| C26 | C25 | H251 | 108.8° | 109.5° |
| C26 | C27 | N22 | 112.1° | 109.6° |
| C27 | C26 | H261 | 108.8° | 109.5° |
| C27 | C26 | H262 | 108.8° | 109.6° |
| C26 | C27 | H271 | 108.8° | 109.5° |
| C26 | C27 | H272 | 108.8° | 109.4° |
| C39 | C34 | C35 | 107.4° | 110.6° |
| C39 | C34 | N33 | 113.5° | 110.5° |
| C39 | C34 | H341 | 109.0° | 110.6° |
| C23 | N22 | C27 | 114.3° | 111.2° |
| C23 | N22 | C19 | 108.6° | 111.0° |
| N22 | C23 | H231 | 106.9° | 109.5° |
| N22 | C23 | H232 | 106.9° | 109.5° |
| C27 | N22 | C19 | 119.3° | 111.0° |
| N22 | C27 | H271 | 108.8° | 109.4° |
| N22 | C27 | H272 | 108.8° | 109.5° |
| N22 | C19 | C20 | 99.4° | 109.4° |
| N22 | C19 | C18 | 126.5° | 109.5° |
| N22 | C19 | H191 | 107.1° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.3° |
| C20 | C19 | C18 | 113.1° | 109.5° |
| C19 | C20 | H202 | 108.8° | 109.5° |
| C19 | C20 | H201 | 108.8° | 109.5° |
| C20 | C19 | H191 | 104.4° | 109.5° |
| C20 | C21 | N16 | 109.3° | 108.7° |
| C21 | C20 | H202 | 108.8° | 109.7° |
| C21 | C20 | H201 | 108.7° | 109.4° |
| C20 | C21 | H211 | 109.5° | 109.6° |
| C20 | C21 | H212 | 109.5° | 109.5° |
| C19 | C18 | C17 | 113.9° | 109.3° |
| C19 | C18 | H181 | 108.4° | 109.5° |
| C19 | C18 | H182 | 108.3° | 109.5° |
| C18 | C19 | H191 | 104.4° | 109.5° |
| C35 | C34 | N33 | 105.9° | 103.8° |
| C34 | C35 | O36 | 103.0° | 104.0° |
| C35 | C34 | H341 | 110.0° | 110.6° |
| C34 | C35 | H351 | 111.1° | 110.5° |
| C34 | C35 | H352 | 111.1° | 110.6° |
| C34 | N33 | C30 | 128.1° | 125.5° |
| C34 | N33 | C37 | 104.0° | 108.8° |
| N33 | C34 | H341 | 110.9° | 110.6° |
| N33 | C30 | C31 | 117.3° | 113.9° |
| N33 | C30 | C29 | 114.1° | 113.9° |
| C30 | N33 | C37 | 127.9° | 125.6° |
| N33 | C30 | H301 | 111.4° | 113.1° |
| C31 | C30 | C29 | 89.0° | 84.9° |
| C30 | C31 | O32 | 134.5° | 133.2° |
| C30 | C31 | N28 | 90.7° | 93.5° |
| C31 | C30 | H301 | 111.5° | 114.0° |
| C30 | C29 | N28 | 91.3° | 88.0° |
| C30 | C29 | C45 | 113.6° | 113.5° |
| C30 | C29 | H291 | 111.9° | 113.5° |
| C29 | C30 | H301 | 111.8° | 114.1° |
| C35 | O36 | C37 | 103.1° | 109.5° |
| O36 | C35 | H351 | 111.1° | 110.5° |
| O36 | C35 | H352 | 111.1° | 110.5° |
| O32 | C31 | N28 | 134.7° | 133.2° |
| N33 | C37 | O36 | 108.9° | 113.9° |
| N33 | C37 | O38 | 124.3° | 123.0° |
| C21 | N16 | C14 | 125.8° | 120.6° |
| C21 | N16 | C17 | 112.0° | 118.7° |
| N16 | C21 | H211 | 109.5° | 109.7° |
| N16 | C21 | H212 | 109.5° | 109.6° |
| C31 | N28 | C29 | 88.9° | 93.7° |
| C31 | N28 | C12 | 137.2° | 133.2° |
| N28 | C29 | C45 | 115.7° | 113.5° |
| C29 | N28 | C12 | 133.8° | 133.2° |
| N28 | C29 | H291 | 111.7° | 113.5° |
| C29 | C45 | C46 | 123.6° | 120.0° |
| C45 | C29 | H291 | 111.2° | 112.8° |
| C29 | C45 | H451 | 118.2° | 120.0° |
| C18 | C17 | N16 | 112.4° | 108.9° |
| C18 | C17 | H172 | 108.7° | 109.6° |
| C18 | C17 | H171 | 108.8° | 109.6° |
| C17 | C18 | H181 | 108.3° | 109.5° |
| C17 | C18 | H182 | 108.4° | 109.5° |
| N28 | C12 | C13 | 109.2° | 109.5° |
| N28 | C12 | C10 | 114.7° | 109.4° |
| N28 | C12 | H121 | 109.7° | 109.5° |
| O36 | C37 | O38 | 126.8° | 123.1° |
| C14 | C13 | C12 | 118.1° | 109.4° |
| C13 | C14 | N16 | 121.9° | 120.0° |
| C13 | C14 | O15 | 120.6° | 120.0° |
| C14 | C13 | H132 | 107.3° | 109.5° |
| C14 | C13 | H131 | 107.3° | 109.5° |
| C13 | C12 | C10 | 104.5° | 109.5° |
| C12 | C13 | H132 | 107.3° | 109.5° |
| C12 | C13 | H131 | 107.3° | 109.5° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C14 | N16 | C17 | 122.1° | 120.6° |
| N16 | C14 | O15 | 117.5° | 120.0° |
| N16 | C17 | H172 | 108.7° | 109.6° |
| N16 | C17 | H171 | 108.7° | 109.6° |
| C45 | C46 | C47 | 123.1° | 120.0° |
| C46 | C45 | H451 | 118.2° | 120.0° |
| C45 | C46 | H461 | 118.4° | 120.0° |
| C12 | C10 | O11 | 121.8° | 120.0° |
| C12 | C10 | N09 | 117.9° | 120.0° |
| C10 | C12 | H121 | 109.2° | 109.5° |
| O11 | C10 | N09 | 120.3° | 120.0° |
| C46 | C47 | C52 | 123.4° | 120.1° |
| C46 | C47 | C48 | 116.2° | 120.2° |
| C47 | C46 | H461 | 118.5° | 120.0° |
| C10 | N09 | C02 | 122.6° | 120.0° |
| C10 | N09 | H091 | 118.7° | 120.0° |
| C47 | C52 | C51 | 119.6° | 119.9° |
| C52 | C47 | C48 | 120.4° | 119.7° |
| C47 | C52 | H521 | 120.2° | 120.1° |
| C52 | C51 | C50 | 119.6° | 120.1° |
| C52 | C51 | H511 | 120.2° | 119.9° |
| C51 | C52 | H521 | 120.2° | 120.0° |
| C47 | C48 | C49 | 119.8° | 119.9° |
| C47 | C48 | H481 | 120.1° | 120.1° |
| N09 | C02 | C03 | 105.2° | 109.5° |
| N09 | C02 | C01 | 109.5° | 109.5° |
| N09 | C02 | H021 | 111.3° | 109.5° |
| C02 | N09 | H091 | 118.7° | 120.0° |
| C51 | C50 | C49 | 121.4° | 120.3° |
| C51 | C50 | H501 | 119.3° | 119.8° |
| C50 | C51 | H511 | 120.2° | 120.0° |
| C48 | C49 | C50 | 119.3° | 120.1° |
| C49 | C48 | H481 | 120.1° | 120.1° |
| C48 | C49 | H491 | 120.4° | 120.0° |
| C03 | C02 | C01 | 110.5° | 109.4° |
| C02 | C03 | C04 | 117.9° | 120.0° |
| C02 | C03 | C08 | 121.3° | 120.1° |
| C03 | C02 | H021 | 110.1° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 110.1° | 109.4° |
| C03 | C04 | C05 | 119.1° | 120.0° |
| C04 | C03 | C08 | 120.8° | 120.0° |
| C03 | C04 | H041 | 120.4° | 120.0° |
| C04 | C05 | C06 | 120.6° | 120.0° |
| C05 | C04 | H041 | 120.4° | 120.0° |
| C04 | C05 | H051 | 119.7° | 120.0° |
| C03 | C08 | C07 | 119.1° | 120.0° |
| C03 | C08 | H081 | 120.4° | 119.9° |
| C50 | C49 | H491 | 120.4° | 119.9° |
| C49 | C50 | H501 | 119.3° | 119.8° |
| C05 | C06 | C07 | 120.3° | 120.1° |
| C06 | C05 | H051 | 119.8° | 120.0° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C08 | C07 | C06 | 120.1° | 119.9° |
| C08 | C07 | H071 | 119.9° | 120.0° |
| C07 | C08 | H081 | 120.5° | 120.0° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.1° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.6° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.7° |
| H241 | C24 | H242 | 109.5° | 109.6° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H351 | C35 | H352 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | C42 | C43 | H421 | 180.0° | 180.0° |
| C42 | C41 | C40 | H411 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.3° | 0.2° |
| C42 | C41 | C40 | C39 | 0.1° | 0.1° |
| C42 | C41 | C40 | H401 | 179.9° | 180.0° |
| C41 | C42 | C43 | H431 | 179.7° | 180.0° |
| C43 | C42 | C41 | C40 | 0.1° | 0.1° |
| C42 | C43 | C44 | H431 | 180.0° | 179.8° |
| C42 | C43 | C44 | C39 | 0.4° | 0.5° |
| C43 | C42 | C41 | H411 | 179.9° | 180.0° |
| C42 | C43 | C44 | H441 | 179.6° | 180.0° |
| C41 | C40 | C39 | H401 | 180.0° | 179.9° |
| C41 | C40 | C39 | C44 | 0.0° | 0.2° |
| C41 | C40 | C39 | C34 | 179.6° | 180.0° |
| C40 | C41 | C42 | H421 | 179.9° | 179.9° |
| C43 | C44 | C39 | C40 | 0.3° | 0.5° |
| C43 | C44 | C39 | H441 | 180.0° | 179.5° |
| C43 | C44 | C39 | C34 | 179.9° | 179.7° |
| C44 | C43 | C42 | H421 | 179.6° | 179.8° |
| C40 | C39 | C44 | C34 | 179.6° | 179.8° |
| C40 | C39 | C34 | C35 | 66.4° | 101.4° |
| C40 | C39 | C34 | N33 | 50.4° | 144.2° |
| C40 | C39 | C34 | H341 | 174.5° | 21.4° |
| C39 | C40 | C41 | H411 | 179.9° | 180.0° |
| C40 | C39 | C44 | H441 | 179.7° | 180.0° |
| C25 | C24 | C23 | H241 | 120.7° | 119.9° |
| C25 | C24 | C23 | H242 | 120.7° | 119.9° |
| C24 | C25 | C26 | H252 | 120.4° | 119.9° |
| C24 | C25 | C26 | H251 | 120.4° | 119.9° |
| C24 | C25 | C26 | C27 | 58.0° | 57.6° |
| C25 | C24 | C23 | N22 | 30.8° | 59.2° |
| C25 | C24 | H241 | H242 | 117.8° | 120.1° |
| C24 | C25 | C26 | H261 | 62.4° | 62.3° |
| C24 | C25 | C26 | H262 | 178.4° | 177.7° |
| C25 | C24 | C23 | H231 | 90.6° | 60.9° |
| C25 | C24 | C23 | H232 | 152.3° | 179.2° |
| C24 | C25 | H252 | H251 | 118.7° | 120.1° |
| C23 | C24 | C25 | C26 | 43.6° | 57.6° |
| C24 | C23 | N22 | H231 | 121.4° | 120.1° |
| C24 | C23 | N22 | H232 | 121.4° | 120.0° |
| C24 | C23 | N22 | C27 | 30.7° | 61.8° |
| C24 | C23 | N22 | C19 | 166.6° | 174.1° |
| C23 | C24 | H241 | H242 | 117.8° | 120.2° |
| C24 | C23 | H231 | H232 | 115.5° | 119.9° |
| C23 | C24 | C25 | H252 | 164.0° | 177.6° |
| C23 | C24 | C25 | H251 | 76.8° | 62.3° |
| C44 | C39 | C34 | C35 | 113.2° | 78.8° |
| C44 | C39 | C34 | N33 | 130.0° | 35.6° |
| C44 | C39 | C34 | H341 | 5.9° | 158.4° |
| C44 | C39 | C40 | H401 | 179.9° | 179.7° |
| C39 | C44 | C43 | H431 | 179.6° | 179.7° |
| C25 | C26 | C27 | H261 | 120.4° | 119.9° |
| C25 | C26 | C27 | H262 | 120.4° | 120.0° |
| C25 | C26 | C27 | N22 | 57.8° | 59.2° |
| C26 | C25 | C24 | H241 | 164.3° | 62.3° |
| C26 | C25 | C24 | H242 | 77.1° | 177.6° |
| C25 | C26 | H261 | H262 | 118.7° | 120.1° |
| C26 | C25 | H252 | H251 | 118.8° | 120.2° |
| C25 | C26 | C27 | H271 | 178.2° | 179.2° |
| C25 | C26 | C27 | H272 | 62.6° | 60.9° |
| C26 | C27 | N22 | C23 | 42.7° | 61.7° |
| C26 | C27 | N22 | H271 | 120.4° | 120.0° |
| C26 | C27 | N22 | H272 | 120.4° | 120.0° |
| C26 | C27 | N22 | C19 | 173.6° | 174.2° |
| C27 | C26 | H261 | H262 | 118.8° | 120.2° |
| C27 | C26 | C25 | H252 | 178.4° | 177.6° |
| C27 | C26 | C25 | H251 | 62.4° | 62.3° |
| C26 | C27 | H271 | H272 | 118.8° | 119.9° |
| C39 | C34 | C35 | N33 | 121.6° | 118.6° |
| C39 | C34 | C35 | H341 | 118.5° | 122.8° |
| C39 | C34 | N33 | H341 | 123.1° | 122.8° |
| C39 | C34 | N33 | C30 | 42.2° | 61.4° |
| C39 | C34 | C35 | O36 | 159.1° | 118.6° |
| C39 | C34 | N33 | C37 | 138.8° | 118.6° |
| C39 | C34 | C35 | H351 | 81.9° | 122.8° |
| C39 | C34 | C35 | H352 | 40.1° | 0.0° |
| C34 | C39 | C40 | H401 | 0.4° | 0.1° |
| C34 | C39 | C44 | H441 | 0.2° | 0.2° |
| C23 | N22 | C27 | C19 | 130.8° | 124.1° |
| C23 | N22 | C19 | C20 | 138.0° | 175.0° |
| C23 | N22 | C19 | C18 | 93.8° | 64.9° |
| N22 | C23 | C24 | H241 | 151.6° | 60.7° |
| N22 | C23 | C24 | H242 | 89.9° | 179.1° |
| C23 | N22 | C19 | H191 | 29.7° | 55.0° |
| N22 | C23 | H231 | H232 | 115.4° | 120.0° |
| C23 | N22 | C27 | H271 | 163.1° | 178.2° |
| C23 | N22 | C27 | H272 | 77.7° | 58.3° |
| C27 | N22 | C19 | C20 | 88.6° | 60.8° |
| C27 | N22 | C19 | C18 | 39.6° | 59.2° |
| N22 | C27 | C26 | H261 | 62.6° | 60.7° |
| N22 | C27 | C26 | H262 | 178.2° | 179.2° |
| C27 | N22 | C19 | H191 | 163.0° | 179.2° |
| C27 | N22 | C23 | H231 | 90.7° | 58.3° |
| C27 | N22 | C23 | H232 | 152.2° | 178.3° |
| N22 | C27 | H271 | H272 | 118.8° | 120.0° |
| N22 | C19 | C20 | C18 | 136.6° | 120.0° |
| N22 | C19 | C20 | H191 | 110.5° | 120.0° |
| N22 | C19 | C20 | C21 | 132.3° | 178.5° |
| N22 | C19 | C18 | H191 | 124.6° | 120.0° |
| N22 | C19 | C18 | C17 | 169.9° | 178.6° |
| N22 | C19 | C20 | H202 | 107.3° | 61.4° |
| N22 | C19 | C20 | H201 | 11.9° | 58.7° |
| N22 | C19 | C18 | H181 | 49.3° | 58.7° |
| N22 | C19 | C18 | H182 | 69.4° | 61.4° |
| C19 | N22 | C23 | H231 | 45.2° | 65.8° |
| C19 | N22 | C23 | H232 | 72.0° | 54.1° |
| C19 | N22 | C27 | H271 | 66.1° | 54.1° |
| C19 | N22 | C27 | H272 | 53.1° | 65.8° |
| C19 | C20 | C21 | H202 | 120.4° | 120.0° |
| C19 | C20 | C21 | H201 | 120.4° | 119.8° |
| C20 | C19 | C18 | H191 | 112.8° | 120.0° |
| C19 | C20 | C21 | N16 | 57.2° | 54.8° |
| C20 | C19 | C18 | C17 | 47.4° | 61.4° |
| C19 | C20 | H202 | H201 | 118.8° | 120.0° |
| C19 | C20 | C21 | H211 | 177.1° | 65.1° |
| C19 | C20 | C21 | H212 | 62.8° | 174.5° |
| C20 | C19 | C18 | H181 | 73.2° | 178.6° |
| C20 | C19 | C18 | H182 | 168.1° | 58.6° |
| C21 | C20 | C19 | C18 | 4.3° | 61.5° |
| C20 | C21 | N16 | H211 | 120.0° | 119.8° |
| C20 | C21 | N16 | H212 | 120.0° | 119.7° |
| C20 | C21 | N16 | C14 | 120.1° | 126.3° |
| C20 | C21 | N16 | C17 | 58.1° | 53.6° |
| C21 | C20 | H202 | H201 | 118.7° | 120.1° |
| C20 | C21 | H211 | H212 | 120.1° | 120.3° |
| C21 | C20 | C19 | H191 | 117.2° | 58.5° |
| C19 | C18 | C17 | H181 | 120.6° | 120.0° |
| C19 | C18 | C17 | H182 | 120.7° | 120.0° |
| C19 | C18 | C17 | N16 | 46.1° | 54.6° |
| C19 | C18 | C17 | H172 | 166.6° | 174.4° |
| C19 | C18 | C17 | H171 | 74.3° | 65.3° |
| C18 | C19 | C20 | H202 | 116.1° | 58.6° |
| C18 | C19 | C20 | H201 | 124.7° | 178.7° |
| C19 | C18 | H181 | H182 | 118.0° | 120.1° |
| C35 | C34 | N33 | H341 | 119.3° | 118.6° |
| C35 | C34 | N33 | C30 | 159.8° | 179.9° |
| C34 | C35 | O36 | H351 | 119.0° | 118.6° |
| C34 | C35 | O36 | H352 | 119.0° | 118.7° |
| C35 | C34 | N33 | C37 | 21.1° | 0.0° |
| C34 | C35 | O36 | C37 | 37.1° | 0.0° |
| C34 | C35 | H351 | H352 | 123.0° | 122.8° |
| C34 | N33 | C30 | C37 | 178.8° | 179.9° |
| C34 | N33 | C30 | C31 | 164.5° | 139.5° |
| C34 | N33 | C30 | C29 | 93.4° | 125.3° |
| N33 | C34 | C35 | O36 | 37.5° | 0.0° |
| C34 | N33 | C37 | O36 | 1.9° | 0.0° |
| C34 | N33 | C37 | O38 | 178.1° | 180.0° |
| C34 | N33 | C30 | H301 | 34.3° | 7.2° |
| N33 | C34 | C35 | H351 | 156.4° | 118.6° |
| N33 | C34 | C35 | H352 | 81.5° | 118.6° |
| N33 | C30 | C31 | C29 | 116.8° | 113.9° |
| N33 | C30 | C31 | H301 | 130.1° | 131.9° |
| N33 | C30 | C29 | H301 | 127.5° | 132.1° |
| N33 | C30 | C31 | O32 | 64.2° | 66.1° |
| N33 | C30 | C31 | N28 | 117.6° | 113.9° |
| N33 | C30 | C29 | N28 | 120.4° | 114.0° |
| N33 | C30 | C29 | C45 | 1.5° | 0.9° |
| C30 | N33 | C37 | O36 | 177.1° | 180.0° |
| C30 | N33 | C37 | O38 | 2.8° | 0.1° |
| N33 | C30 | C29 | H291 | 125.5° | 131.3° |
| C30 | N33 | C34 | H341 | 80.9° | 61.4° |
| C31 | C30 | C29 | H301 | 112.8° | 114.0° |
| C30 | C31 | O32 | N28 | 177.5° | 179.9° |
| C31 | C30 | N33 | C37 | 16.7° | 40.4° |
| C31 | C30 | C29 | N28 | 0.8° | 0.0° |
| C31 | C30 | C29 | C45 | 118.2° | 114.8° |
| C30 | C31 | N28 | C12 | 177.6° | 179.9° |
| C31 | C30 | C29 | H291 | 114.9° | 114.8° |
| C29 | C30 | C31 | O32 | 178.9° | 180.0° |
| C29 | C30 | N33 | C37 | 85.4° | 54.7° |
| C30 | C29 | N28 | C45 | 117.2° | 114.8° |
| C30 | C29 | N28 | H291 | 114.3° | 114.8° |
| C30 | C29 | C45 | H291 | 127.4° | 130.8° |
| C30 | C29 | N28 | C12 | 177.7° | 179.9° |
| C30 | C29 | C45 | C46 | 103.2° | 122.9° |
| C30 | C29 | C45 | H451 | 76.7° | 57.0° |
| C35 | O36 | C37 | N33 | 25.2° | 0.0° |
| C35 | O36 | C37 | O38 | 154.8° | 180.0° |
| O36 | C35 | C34 | H341 | 82.4° | 118.6° |
| O36 | C35 | H351 | H352 | 123.0° | 122.7° |
| O32 | C31 | N28 | C29 | 178.9° | 180.0° |
| O32 | C31 | N28 | C12 | 0.6° | 0.0° |
| O32 | C31 | C30 | H301 | 65.9° | 65.8° |
| N33 | C37 | O36 | O38 | 179.9° | 180.0° |
| C37 | N33 | C30 | H301 | 146.9° | 172.7° |
| C37 | N33 | C34 | H341 | 98.1° | 118.6° |
| C21 | N16 | C17 | C18 | 7.3° | 53.5° |
| C21 | N16 | C14 | C13 | 0.5° | 180.0° |
| C21 | N16 | C14 | C17 | 177.9° | 179.9° |
| C21 | N16 | C14 | O15 | 179.0° | 0.0° |
| C21 | N16 | C17 | H172 | 113.1° | 173.4° |
| C21 | N16 | C17 | H171 | 127.8° | 66.3° |
| N16 | C21 | C20 | H202 | 63.3° | 65.3° |
| N16 | C21 | C20 | H201 | 177.6° | 174.6° |
| N16 | C21 | H211 | H212 | 120.1° | 120.4° |
| C31 | N28 | C29 | C12 | 178.4° | 179.9° |
| C31 | N28 | C29 | C45 | 116.4° | 114.7° |
| C31 | N28 | C12 | C13 | 60.0° | 59.9° |
| C31 | N28 | C12 | C10 | 56.9° | 60.1° |
| C31 | N28 | C12 | H121 | 179.8° | 179.9° |
| C31 | N28 | C29 | H291 | 115.1° | 114.8° |
| N28 | C31 | C30 | H301 | 112.3° | 114.1° |
| N28 | C29 | C45 | H291 | 128.8° | 130.8° |
| C29 | N28 | C12 | C13 | 117.7° | 120.0° |
| N28 | C29 | C45 | C46 | 0.6° | 24.5° |
| C29 | N28 | C12 | C10 | 125.5° | 120.0° |
| C29 | N28 | C12 | H121 | 2.1° | 0.0° |
| N28 | C29 | C30 | H301 | 112.0° | 114.0° |
| N28 | C29 | C45 | H451 | 179.4° | 155.5° |
| C45 | C29 | N28 | C12 | 65.2° | 65.3° |
| C29 | C45 | C46 | H451 | 180.0° | 180.0° |
| C29 | C45 | C46 | C47 | 178.0° | 180.0° |
| C45 | C29 | C30 | H301 | 129.0° | 131.2° |
| C29 | C45 | C46 | H461 | 2.0° | 0.1° |
| C18 | C17 | N16 | C14 | 170.9° | 126.4° |
| C18 | C17 | N16 | H172 | 120.4° | 119.9° |
| C18 | C17 | N16 | H171 | 120.5° | 119.8° |
| C18 | C17 | H172 | H171 | 118.7° | 120.3° |
| C17 | C18 | H181 | H182 | 118.0° | 120.1° |
| C17 | C18 | C19 | H191 | 65.5° | 58.6° |
| N28 | C12 | C13 | C14 | 158.7° | 65.0° |
| N28 | C12 | C13 | C10 | 123.1° | 120.0° |
| N28 | C12 | C13 | H121 | 120.0° | 120.0° |
| N28 | C12 | C10 | H121 | 123.6° | 120.0° |
| N28 | C12 | C10 | O11 | 30.0° | 0.3° |
| N28 | C12 | C10 | N09 | 149.7° | 180.0° |
| N28 | C12 | C13 | H132 | 37.5° | 175.0° |
| N28 | C12 | C13 | H131 | 80.0° | 55.0° |
| C12 | N28 | C29 | H291 | 63.4° | 65.2° |
| C37 | O36 | C35 | H351 | 156.0° | 118.6° |
| C37 | O36 | C35 | H352 | 81.9° | 118.6° |
| C14 | C13 | C12 | H132 | 121.2° | 120.0° |
| C14 | C13 | C12 | H131 | 121.3° | 120.0° |
| C13 | C14 | N16 | O15 | 179.5° | 180.0° |
| C13 | C14 | N16 | C17 | 178.4° | 0.1° |
| C14 | C13 | C12 | C10 | 78.2° | 175.0° |
| C14 | C13 | H132 | H131 | 116.1° | 120.0° |
| C14 | C13 | C12 | H121 | 38.7° | 55.0° |
| C12 | C13 | C14 | N16 | 162.2° | 180.0° |
| C12 | C13 | C14 | O15 | 18.4° | 0.0° |
| C13 | C12 | C10 | H121 | 116.9° | 120.0° |
| C13 | C12 | C10 | O11 | 89.5° | 120.3° |
| C13 | C12 | C10 | N09 | 90.8° | 60.0° |
| C12 | C13 | H132 | H131 | 116.1° | 120.0° |
| N16 | C14 | C13 | H132 | 76.6° | 60.0° |
| N16 | C14 | C13 | H131 | 40.9° | 60.0° |
| C14 | N16 | C17 | H172 | 68.7° | 6.5° |
| C14 | N16 | C17 | H171 | 50.4° | 113.8° |
| C14 | N16 | C21 | H211 | 0.1° | 113.9° |
| C14 | N16 | C21 | H212 | 120.0° | 6.7° |
| C17 | N16 | C14 | O15 | 1.0° | 179.9° |
| N16 | C17 | H172 | H171 | 118.6° | 120.3° |
| C17 | N16 | C21 | H211 | 178.1° | 66.2° |
| C17 | N16 | C21 | H212 | 61.9° | 173.3° |
| N16 | C17 | C18 | H181 | 74.5° | 174.5° |
| N16 | C17 | C18 | H182 | 166.8° | 65.4° |
| O15 | C14 | C13 | H132 | 102.9° | 120.0° |
| O15 | C14 | C13 | H131 | 139.6° | 119.9° |
| C45 | C46 | C47 | H461 | 180.0° | 179.9° |
| C45 | C46 | C47 | C52 | 14.0° | 0.2° |
| C45 | C46 | C47 | C48 | 168.3° | 179.9° |
| C46 | C45 | C29 | H291 | 129.4° | 106.3° |
| C12 | C10 | O11 | N09 | 179.7° | 179.7° |
| C12 | C10 | N09 | C02 | 180.0° | 180.0° |
| C10 | C12 | C13 | H132 | 160.6° | 55.0° |
| C10 | C12 | C13 | H131 | 43.1° | 65.0° |
| C12 | C10 | N09 | H091 | 0.0° | 0.0° |
| O11 | C10 | N09 | C02 | 0.3° | 0.3° |
| O11 | C10 | C12 | H121 | 153.6° | 119.7° |
| O11 | C10 | N09 | H091 | 179.7° | 179.7° |
| C46 | C47 | C52 | C48 | 177.7° | 179.7° |
| C46 | C47 | C52 | C51 | 178.7° | 179.7° |
| C46 | C47 | C48 | C49 | 179.1° | 179.9° |
| C47 | C46 | C45 | H451 | 2.0° | 0.1° |
| C46 | C47 | C48 | H481 | 0.9° | 0.1° |
| C46 | C47 | C52 | H521 | 1.3° | 0.0° |
| C10 | N09 | C02 | H091 | 180.0° | 180.0° |
| C10 | N09 | C02 | C03 | 136.9° | 155.0° |
| C10 | N09 | C02 | C01 | 104.3° | 85.0° |
| C10 | N09 | C02 | H021 | 17.6° | 35.0° |
| N09 | C10 | C12 | H121 | 26.2° | 60.0° |
| C47 | C52 | C51 | H521 | 180.0° | 179.6° |
| C47 | C52 | C51 | C50 | 0.4° | 0.7° |
| C52 | C47 | C48 | C49 | 1.3° | 0.4° |
| C52 | C47 | C46 | H461 | 166.0° | 179.7° |
| C52 | C47 | C48 | H481 | 178.7° | 179.8° |
| C47 | C52 | C51 | H511 | 179.6° | 179.7° |
| C51 | C52 | C47 | C48 | 1.0° | 0.7° |
| C52 | C51 | C50 | H511 | 180.0° | 179.7° |
| C52 | C51 | C50 | C49 | 0.1° | 0.4° |
| C52 | C51 | C50 | H501 | 179.9° | 179.7° |
| C47 | C48 | C49 | H481 | 180.0° | 179.9° |
| C47 | C48 | C49 | C50 | 0.9° | 0.1° |
| C48 | C47 | C46 | H461 | 11.8° | 0.0° |
| C47 | C48 | C49 | H491 | 179.1° | 180.0° |
| C48 | C47 | C52 | H521 | 179.0° | 179.7° |
| N09 | C02 | C03 | C01 | 118.2° | 120.0° |
| N09 | C02 | C03 | H021 | 120.0° | 120.0° |
| N09 | C02 | C01 | H021 | 122.7° | 120.0° |
| N09 | C02 | C03 | C04 | 109.6° | 40.2° |
| N09 | C02 | C03 | C08 | 69.5° | 140.0° |
| N09 | C02 | C01 | H012 | 180.0° | 60.0° |
| N09 | C02 | C01 | H011 | 60.0° | 60.1° |
| N09 | C02 | C01 | H013 | 60.0° | 180.0° |
| C51 | C50 | C49 | C48 | 0.3° | 0.1° |
| C51 | C50 | C49 | H501 | 180.0° | 179.9° |
| C51 | C50 | C49 | H491 | 179.7° | 180.0° |
| C50 | C51 | C52 | H521 | 179.6° | 179.7° |
| C48 | C49 | C50 | H491 | 180.0° | 179.9° |
| C48 | C49 | C50 | H501 | 179.7° | 180.0° |
| C03 | C02 | C01 | H021 | 121.9° | 119.9° |
| C02 | C03 | C04 | C08 | 179.1° | 179.8° |
| C02 | C03 | C04 | C05 | 179.6° | 180.0° |
| C02 | C03 | C08 | C07 | 180.0° | 179.8° |
| C03 | C02 | C01 | H012 | 64.5° | 60.0° |
| C03 | C02 | C01 | H011 | 55.5° | 179.9° |
| C03 | C02 | C01 | H013 | 175.5° | 60.0° |
| C02 | C03 | C04 | H041 | 0.5° | 0.1° |
| C02 | C03 | C08 | H081 | 0.0° | 0.0° |
| C03 | C02 | N09 | H091 | 43.1° | 25.0° |
| C01 | C02 | C03 | C04 | 132.2° | 79.8° |
| C01 | C02 | C03 | C08 | 48.7° | 100.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | N09 | H091 | 75.7° | 95.0° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C04 | C03 | C08 | C07 | 0.9° | 0.4° |
| C04 | C03 | C02 | H021 | 10.4° | 160.3° |
| C03 | C04 | C05 | H051 | 178.7° | 180.0° |
| C04 | C03 | C08 | H081 | 179.1° | 179.7° |
| C05 | C04 | C03 | C08 | 1.3° | 0.2° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.0° | 0.0° |
| C04 | C05 | C06 | H061 | 179.0° | 180.0° |
| C03 | C08 | C07 | H081 | 180.0° | 179.8° |
| C03 | C08 | C07 | C06 | 0.5° | 0.4° |
| C08 | C03 | C02 | H021 | 170.5° | 19.9° |
| C08 | C03 | C04 | H041 | 178.7° | 179.7° |
| C03 | C08 | C07 | H071 | 179.5° | 179.7° |
| C50 | C49 | C48 | H481 | 179.1° | 180.0° |
| C49 | C50 | C51 | H511 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.2° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 178.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.5° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | H061 | 179.5° | 179.8° |
| C07 | C06 | C05 | H051 | 179.0° | 180.0° |
| C06 | C07 | C08 | H081 | 179.5° | 179.8° |
| H132 | C13 | C12 | H121 | 82.5° | 65.0° |
| H131 | C13 | C12 | H121 | 159.9° | 175.0° |
| H172 | C17 | C18 | H181 | 45.9° | 65.6° |
| H172 | C17 | C18 | H182 | 72.8° | 54.4° |
| H171 | C17 | C18 | H181 | 165.1° | 54.7° |
| H171 | C17 | C18 | H182 | 46.4° | 174.7° |
| H202 | C20 | C21 | H211 | 56.7° | 174.9° |
| H202 | C20 | C21 | H212 | 176.8° | 54.4° |
| H202 | C20 | C19 | H191 | 3.2° | 178.6° |
| H201 | C20 | C21 | H211 | 62.4° | 54.7° |
| H201 | C20 | C21 | H212 | 57.6° | 65.7° |
| H201 | C20 | C19 | H191 | 122.5° | 61.3° |
| H241 | C24 | C23 | H231 | 30.1° | 179.2° |
| H241 | C24 | C23 | H232 | 87.0° | 59.3° |
| H241 | C24 | C25 | H252 | 75.3° | 57.6° |
| H241 | C24 | C25 | H251 | 43.9° | 177.8° |
| H242 | C24 | C23 | H231 | 148.7° | 59.0° |
| H242 | C24 | C23 | H232 | 31.5° | 60.9° |
| H242 | C24 | C25 | H252 | 43.3° | 62.5° |
| H242 | C24 | C25 | H251 | 162.5° | 57.7° |
| H261 | C26 | C25 | H252 | 58.0° | 57.6° |
| H261 | C26 | C25 | H251 | 177.2° | 177.8° |
| H261 | C26 | C27 | H271 | 57.8° | 59.3° |
| H261 | C26 | C27 | H272 | 177.0° | 179.3° |
| H262 | C26 | C25 | H252 | 61.2° | 62.4° |
| H262 | C26 | C25 | H251 | 58.0° | 57.8° |
| H262 | C26 | C27 | H271 | 61.4° | 60.8° |
| H262 | C26 | C27 | H272 | 57.8° | 59.2° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 57.4° | 180.0° |
| H011 | C01 | C02 | H021 | 177.4° | 60.0° |
| H013 | C01 | C02 | H021 | 62.7° | 60.0° |
| H021 | C02 | N09 | H091 | 162.3° | 145.0° |
| H041 | C04 | C05 | H051 | 1.3° | 0.1° |
| H051 | C05 | C06 | H061 | 1.0° | 0.0° |
| H061 | C06 | C07 | H071 | 0.5° | 0.0° |
| H071 | C07 | C08 | H081 | 0.5° | 0.1° |
| H181 | C18 | C19 | H191 | 173.9° | 61.3° |
| H182 | C18 | C19 | H191 | 55.2° | 178.6° |
| H291 | C29 | C30 | H301 | 2.1° | 0.8° |
| H291 | C29 | C45 | H451 | 50.6° | 73.7° |
| H341 | C34 | C35 | H351 | 36.6° | 0.0° |
| H341 | C34 | C35 | H352 | 158.7° | 122.8° |
| H401 | C40 | C41 | H411 | 0.1° | 0.1° |
| H411 | C41 | C42 | H421 | 0.1° | 0.0° |
| H421 | C42 | C43 | H431 | 0.3° | 0.0° |
| H431 | C43 | C44 | H441 | 0.4° | 0.2° |
| H451 | C45 | C46 | H461 | 178.0° | 180.0° |
| H481 | C48 | C49 | H491 | 0.9° | 0.1° |
| H491 | C49 | C50 | H501 | 0.3° | 0.1° |
| H501 | C50 | C51 | H511 | 0.1° | 0.0° |
| H511 | C51 | C52 | H521 | 0.4° | 0.0° |
