Y27
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O23 | C22 | doub | 1.21Å | 1.23Å | |
C22 | C31 | sing | 1.51Å | 1.51Å | |
C22 | N21 | sing | 1.35Å | 1.42Å | |
C31 | C36 | sing | 1.53Å | 1.53Å | |
C31 | C32 | sing | 1.53Å | 1.54Å | |
C31 | H31 | sing | 1.09Å | 1.11Å | |
C36 | C35 | sing | 1.53Å | 1.53Å | |
C36 | H361 | sing | 1.09Å | 1.12Å | |
C36 | H362 | sing | 1.09Å | 1.12Å | |
C35 | C34 | sing | 1.53Å | 1.53Å | |
C35 | H351 | sing | 1.09Å | 1.12Å | |
C35 | H352 | sing | 1.09Å | 1.12Å | |
C34 | C33 | sing | 1.53Å | 1.55Å | |
C34 | C41 | sing | 1.53Å | 1.56Å | |
C34 | H34 | sing | 1.09Å | 1.12Å | |
C33 | C32 | sing | 1.53Å | 1.57Å | |
C33 | H331 | sing | 1.09Å | 1.11Å | |
C33 | H332 | sing | 1.09Å | 1.12Å | |
C32 | H321 | sing | 1.09Å | 1.12Å | |
C32 | H322 | sing | 1.09Å | 1.11Å | |
C41 | C42 | sing | 1.53Å | 1.54Å | |
C41 | N43 | sing | 1.47Å | 1.51Å | |
C41 | H41 | sing | 1.09Å | 1.11Å | |
C42 | H421 | sing | 1.09Å | 1.11Å | |
C42 | H422 | sing | 1.09Å | 1.12Å | |
C42 | H423 | sing | 1.09Å | 1.11Å | |
N43 | H431 | sing | 1.01Å | 1.02Å | |
N43 | H432 | sing | 1.01Å | 1.02Å | |
N21 | C14 | sing | 1.40Å | 1.44Å | |
N21 | H21 | sing | 0.97Å | 1.02Å | |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O23 | C22 | C31 | 123.3° | 120.0° |
O23 | C22 | N21 | 123.0° | 120.0° |
C31 | C22 | N21 | 113.6° | 120.0° |
C22 | C31 | C36 | 109.5° | 109.4° |
C22 | C31 | C32 | 113.3° | 109.5° |
C22 | C31 | H31 | 107.6° | 109.5° |
C22 | N21 | C14 | 127.0° | 120.0° |
C22 | N21 | H21 | 115.7° | 120.0° |
C36 | C31 | C32 | 111.8° | 109.4° |
C36 | C31 | H31 | 109.3° | 109.5° |
C31 | C36 | C35 | 110.0° | 109.4° |
C31 | C36 | H361 | 112.0° | 109.5° |
C31 | C36 | H362 | 112.0° | 109.4° |
C32 | C31 | H31 | 105.2° | 109.5° |
C31 | C32 | C33 | 112.1° | 109.5° |
C31 | C32 | H321 | 111.3° | 109.5° |
C31 | C32 | H322 | 111.3° | 109.5° |
C35 | C36 | H361 | 112.0° | 109.5° |
C35 | C36 | H362 | 112.0° | 109.5° |
C36 | C35 | C34 | 106.9° | 109.5° |
C36 | C35 | H351 | 113.2° | 109.4° |
C36 | C35 | H352 | 113.2° | 109.5° |
H361 | C36 | H362 | 98.4° | 109.5° |
C34 | C35 | H351 | 113.2° | 109.5° |
C34 | C35 | H352 | 113.2° | 109.5° |
C35 | C34 | C33 | 109.5° | 109.5° |
C35 | C34 | C41 | 109.3° | 109.5° |
C35 | C34 | H34 | 112.2° | 109.5° |
H351 | C35 | H352 | 97.3° | 109.5° |
C33 | C34 | C41 | 115.9° | 109.5° |
C33 | C34 | H34 | 104.9° | 109.5° |
C34 | C33 | C32 | 112.3° | 109.5° |
C34 | C33 | H331 | 111.2° | 109.5° |
C34 | C33 | H332 | 111.2° | 109.5° |
C41 | C34 | H34 | 105.0° | 109.5° |
C34 | C41 | C42 | 110.6° | 109.5° |
C34 | C41 | N43 | 111.6° | 109.5° |
C34 | C41 | H41 | 107.1° | 109.4° |
C32 | C33 | H331 | 111.2° | 109.5° |
C32 | C33 | H332 | 111.2° | 109.5° |
C33 | C32 | H321 | 111.2° | 109.4° |
C33 | C32 | H322 | 111.2° | 109.5° |
H331 | C33 | H332 | 99.2° | 109.4° |
H321 | C32 | H322 | 99.1° | 109.4° |
C42 | C41 | N43 | 109.2° | 109.5° |
C42 | C41 | H41 | 109.6° | 109.4° |
C41 | C42 | H421 | 111.8° | 109.4° |
C41 | C42 | H422 | 110.6° | 109.5° |
C41 | C42 | H423 | 111.8° | 109.5° |
N43 | C41 | H41 | 108.6° | 109.5° |
C41 | N43 | H431 | 111.5° | 106.7° |
C41 | N43 | H432 | 111.6° | 106.7° |
H421 | C42 | H422 | 111.8° | 109.5° |
H421 | C42 | H423 | 98.6° | 109.5° |
H422 | C42 | H423 | 111.8° | 109.5° |
H431 | N43 | H432 | 111.4° | 106.7° |
C14 | N21 | H21 | 117.3° | 120.0° |
N21 | C14 | C15 | 115.7° | 120.9° |
N21 | C14 | C13 | 123.3° | 120.9° |
C15 | C14 | C13 | 121.0° | 118.3° |
C14 | C15 | C16 | 116.1° | 119.0° |
C14 | C15 | H15 | 122.2° | 120.4° |
C14 | C13 | C12 | 118.6° | 119.1° |
C14 | C13 | H13 | 122.0° | 120.4° |
C16 | C15 | H15 | 121.7° | 120.5° |
C15 | C16 | N11 | 122.2° | 120.9° |
C15 | C16 | H16 | 120.7° | 119.5° |
N11 | C16 | H16 | 117.1° | 119.6° |
C16 | N11 | C12 | 122.3° | 121.9° |
N11 | C12 | C13 | 119.8° | 120.8° |
N11 | C12 | H12 | 118.5° | 119.6° |
C13 | C12 | H12 | 121.7° | 119.6° |
C12 | C13 | H13 | 119.4° | 120.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O23 | C22 | C31 | N21 | 178.7° | 180.0° |
O23 | C22 | C31 | C36 | 41.8° | 0.0° |
O23 | C22 | C31 | C32 | 83.6° | 120.0° |
O23 | C22 | C31 | H31 | 160.6° | 120.0° |
O23 | C22 | N21 | C14 | 16.4° | 5.5° |
O23 | C22 | N21 | H21 | 163.6° | 174.6° |
C22 | C31 | C36 | C32 | 126.3° | 120.0° |
C22 | C31 | C36 | H31 | 117.7° | 120.0° |
C22 | C31 | C32 | H31 | 117.3° | 120.0° |
C22 | C31 | C36 | C35 | 174.9° | 180.0° |
C22 | C31 | C36 | H361 | 59.9° | 59.9° |
C22 | C31 | C36 | H362 | 49.6° | 60.1° |
C22 | C31 | C32 | C33 | 172.4° | 180.0° |
C22 | C31 | C32 | H321 | 62.3° | 60.0° |
C22 | C31 | C32 | H322 | 47.1° | 60.0° |
C31 | C22 | N21 | C14 | 162.4° | 174.5° |
C31 | C22 | N21 | H21 | 17.6° | 5.4° |
N21 | C22 | C31 | C36 | 136.9° | 180.0° |
N21 | C22 | C31 | C32 | 97.6° | 60.1° |
N21 | C22 | C31 | H31 | 18.2° | 60.0° |
C22 | N21 | C14 | H21 | 180.0° | 179.9° |
C22 | N21 | C14 | C15 | 169.2° | 32.8° |
C22 | N21 | C14 | C13 | 10.2° | 147.6° |
C36 | C31 | C32 | H31 | 118.5° | 120.0° |
C31 | C36 | C35 | H361 | 125.3° | 120.0° |
C31 | C36 | C35 | H362 | 125.3° | 119.9° |
C31 | C36 | H361 | H362 | 117.9° | 120.0° |
C31 | C36 | C35 | C34 | 66.4° | 60.0° |
C31 | C36 | C35 | H351 | 168.3° | 180.0° |
C31 | C36 | C35 | H352 | 58.8° | 60.0° |
C36 | C31 | C32 | C33 | 48.2° | 60.0° |
C36 | C31 | C32 | H321 | 173.5° | 59.9° |
C36 | C31 | C32 | H322 | 77.1° | 179.9° |
C32 | C31 | C36 | C35 | 58.8° | 60.0° |
C32 | C31 | C36 | H361 | 66.5° | 60.0° |
C32 | C31 | C36 | H362 | 176.0° | 180.0° |
C31 | C32 | C33 | C34 | 47.0° | 60.0° |
C31 | C32 | C33 | H321 | 125.3° | 120.0° |
C31 | C32 | C33 | H322 | 125.3° | 120.0° |
C31 | C32 | C33 | H331 | 172.3° | 60.0° |
C31 | C32 | C33 | H332 | 78.2° | 180.0° |
C31 | C32 | H321 | H322 | 117.2° | 120.0° |
H31 | C31 | C36 | C35 | 57.2° | 60.0° |
H31 | C31 | C36 | H361 | 177.5° | 179.9° |
H31 | C31 | C36 | H362 | 68.0° | 59.9° |
H31 | C31 | C32 | C33 | 70.3° | 60.0° |
H31 | C31 | C32 | H321 | 55.0° | 180.0° |
H31 | C31 | C32 | H322 | 164.4° | 60.0° |
C35 | C36 | H361 | H362 | 117.9° | 120.0° |
C36 | C35 | C34 | H351 | 125.3° | 120.0° |
C36 | C35 | C34 | H352 | 125.3° | 120.0° |
C36 | C35 | H351 | H352 | 119.1° | 120.0° |
C36 | C35 | C34 | C33 | 64.4° | 60.0° |
C36 | C35 | C34 | C41 | 167.6° | NaN° |
C36 | C35 | C34 | H34 | 51.5° | 60.0° |
H361 | C36 | C35 | C34 | 58.8° | 60.0° |
H361 | C36 | C35 | H351 | 66.4° | 60.0° |
H361 | C36 | C35 | H352 | 175.9° | 180.0° |
H362 | C36 | C35 | C34 | 168.3° | 180.0° |
H362 | C36 | C35 | H351 | 43.1° | 60.1° |
H362 | C36 | C35 | H352 | 66.5° | 60.0° |
C34 | C35 | H351 | H352 | 119.1° | 120.0° |
C35 | C34 | C33 | C41 | 124.1° | 120.0° |
C35 | C34 | C33 | H34 | 120.5° | 120.0° |
C35 | C34 | C41 | H34 | 120.5° | 120.0° |
C35 | C34 | C33 | C32 | 55.7° | 60.0° |
C35 | C34 | C33 | H331 | 179.1° | 60.0° |
C35 | C34 | C33 | H332 | 69.6° | 180.0° |
C35 | C34 | C41 | C42 | 79.9° | 180.0° |
C35 | C34 | C41 | N43 | 158.3° | 60.0° |
C35 | C34 | C41 | H41 | 39.5° | 60.0° |
H351 | C35 | C34 | C33 | 170.3° | 180.0° |
H351 | C35 | C34 | C41 | 42.3° | 60.0° |
H351 | C35 | C34 | H34 | 73.7° | 60.0° |
H352 | C35 | C34 | C33 | 60.8° | 60.0° |
H352 | C35 | C34 | C41 | 67.1° | 60.0° |
H352 | C35 | C34 | H34 | 176.8° | 180.0° |
C33 | C34 | C41 | H34 | 115.2° | 120.0° |
C34 | C33 | C32 | H331 | 125.2° | 120.0° |
C34 | C33 | C32 | H332 | 125.3° | 120.0° |
C34 | C33 | H331 | H332 | 117.1° | 119.9° |
C34 | C33 | C32 | H321 | 172.3° | 60.0° |
C34 | C33 | C32 | H322 | 78.3° | 180.0° |
C33 | C34 | C41 | C42 | 155.8° | 60.0° |
C33 | C34 | C41 | N43 | 34.1° | 60.0° |
C33 | C34 | C41 | H41 | 84.7° | 180.0° |
C41 | C34 | C33 | C32 | 179.8° | 180.0° |
C41 | C34 | C33 | H331 | 54.9° | 60.0° |
C41 | C34 | C33 | H332 | 54.5° | 60.0° |
C34 | C41 | C42 | N43 | 123.2° | 120.1° |
C34 | C41 | C42 | H41 | 117.9° | 120.0° |
C34 | C41 | N43 | H41 | 117.9° | 120.0° |
C34 | C41 | C42 | H421 | 54.8° | 60.0° |
C34 | C41 | C42 | H422 | 180.0° | 59.9° |
C34 | C41 | C42 | H423 | 54.7° | 180.0° |
C34 | C41 | N43 | H431 | 54.7° | 60.0° |
C34 | C41 | N43 | H432 | 180.0° | 53.7° |
H34 | C34 | C33 | C32 | 64.9° | 60.1° |
H34 | C34 | C33 | H331 | 60.4° | 179.9° |
H34 | C34 | C33 | H332 | 169.9° | 60.0° |
H34 | C34 | C41 | C42 | 40.6° | 60.0° |
H34 | C34 | C41 | N43 | 81.2° | 180.0° |
H34 | C34 | C41 | H41 | 160.0° | 60.0° |
C32 | C33 | H331 | H332 | 117.1° | 120.1° |
C33 | C32 | H321 | H322 | 117.1° | 119.9° |
H331 | C33 | C32 | H321 | 62.4° | 180.0° |
H331 | C33 | C32 | H322 | 47.0° | 60.0° |
H332 | C33 | C32 | H321 | 47.1° | 60.0° |
H332 | C33 | C32 | H322 | 156.5° | 59.9° |
C42 | C41 | N43 | H41 | 119.5° | 120.0° |
C41 | C42 | H421 | H422 | 124.6° | 120.0° |
C41 | C42 | H421 | H423 | 117.7° | 120.0° |
C41 | C42 | H422 | H423 | 125.3° | 120.1° |
C42 | C41 | N43 | H431 | 177.3° | 60.0° |
C42 | C41 | N43 | H432 | 57.4° | 173.8° |
N43 | C41 | C42 | H421 | 68.4° | 60.0° |
N43 | C41 | C42 | H422 | 56.8° | 180.0° |
N43 | C41 | C42 | H423 | 177.9° | 60.0° |
C41 | N43 | H431 | H432 | 125.4° | 113.8° |
H41 | C41 | C42 | H421 | 172.7° | 180.0° |
H41 | C41 | C42 | H422 | 62.1° | 60.0° |
H41 | C41 | C42 | H423 | 63.2° | 60.0° |
H41 | C41 | N43 | H431 | 63.1° | 180.0° |
H41 | C41 | N43 | H432 | 62.1° | 66.3° |
H421 | C42 | H422 | H423 | 109.4° | 120.0° |
N21 | C14 | C15 | C13 | 179.4° | 179.7° |
N21 | C14 | C15 | C16 | 179.2° | 179.8° |
N21 | C14 | C15 | H15 | 0.8° | 0.3° |
N21 | C14 | C13 | C12 | 179.6° | 180.0° |
N21 | C14 | C13 | H13 | 0.4° | 0.1° |
H21 | N21 | C14 | C15 | 10.8° | 147.2° |
H21 | N21 | C14 | C13 | 169.8° | 32.5° |
C14 | C15 | C16 | H15 | 180.0° | 179.5° |
C14 | C15 | C16 | N11 | 0.8° | 0.5° |
C14 | C15 | C16 | H16 | 179.2° | 179.7° |
C15 | C14 | C13 | C12 | 0.3° | 0.3° |
C15 | C14 | C13 | H13 | 179.7° | 179.8° |
C13 | C14 | C15 | C16 | 0.2° | 0.6° |
C13 | C14 | C15 | H15 | 179.8° | 180.0° |
C14 | C13 | C12 | N11 | 0.3° | 0.0° |
C14 | C13 | C12 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | H12 | 179.7° | 179.9° |
C15 | C16 | N11 | H16 | 180.0° | 179.8° |
C15 | C16 | N11 | C12 | 0.9° | 0.2° |
H15 | C15 | C16 | N11 | 179.2° | 180.0° |
H15 | C15 | C16 | H16 | 0.8° | 0.2° |
C16 | N11 | C12 | C13 | 0.3° | 0.1° |
C16 | N11 | C12 | H12 | 179.7° | 180.0° |
H16 | C16 | N11 | C12 | 179.1° | 180.0° |
N11 | C12 | C13 | H12 | 180.0° | 179.9° |
N11 | C12 | C13 | H13 | 179.8° | 179.9° |
H12 | C12 | C13 | H13 | 0.3° | 0.1° |