497
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C47 | C45 | sing | 1.53Å | 1.52Å | |
C47 | H471 | sing | 1.09Å | 1.11Å | |
C47 | H472 | sing | 1.09Å | 1.12Å | |
C47 | H473 | sing | 1.09Å | 1.11Å | |
C45 | C39 | sing | 1.53Å | 1.52Å | |
C45 | H451 | sing | 1.09Å | 1.12Å | |
C45 | H452 | sing | 1.09Å | 1.12Å | |
C39 | C38 | sing | 1.53Å | 1.54Å | |
C39 | C27 | sing | 1.51Å | 1.51Å | |
C39 | H39 | sing | 1.09Å | 1.11Å | |
C38 | N37 | sing | 1.47Å | 1.47Å | |
C38 | H381 | sing | 1.09Å | 1.11Å | |
C38 | H382 | sing | 1.09Å | 1.12Å | |
N37 | C36 | sing | 1.46Å | 1.47Å | |
N37 | H37 | sing | 1.01Å | 1.02Å | |
C36 | C26 | sing | 1.51Å | 1.52Å | |
C36 | H361 | sing | 1.09Å | 1.11Å | |
C36 | H362 | sing | 1.09Å | 1.12Å | |
C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
C26 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
C28 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.10Å | |
C22 | N21 | sing | 1.40Å | 1.37Å | |
C22 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
N21 | C20 | sing | 1.35Å | 1.34Å | |
N21 | H21 | sing | 0.97Å | 1.02Å | |
C20 | O23 | doub | 1.22Å | 1.21Å | |
C20 | C11 | sing | 1.48Å | 1.50Å | |
C11 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.36Å | 1.41Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | C17 | sing | 1.48Å | 1.48Å | |
C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C17 | N18 | sing | 1.38Å | 1.32Å | |
C17 | N19 | doub | 1.30Å | 1.31Å | |
N18 | H181 | sing | 0.97Å | 1.02Å | |
N18 | H182 | sing | 0.97Å | 1.02Å | |
N19 | H19 | sing | 0.97Å | 1.02Å | |
C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.10Å | |
C25 | H25 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C45 | C47 | H471 | 110.2° | 109.4° |
C45 | C47 | H472 | 111.9° | 109.5° |
C45 | C47 | H473 | 111.9° | 109.5° |
C47 | C45 | C39 | 110.2° | 109.5° |
C47 | C45 | H451 | 112.0° | 109.5° |
C47 | C45 | H452 | 112.0° | 109.5° |
H471 | C47 | H472 | 111.9° | 109.5° |
H471 | C47 | H473 | 112.0° | 109.5° |
H472 | C47 | H473 | 98.5° | 109.5° |
C39 | C45 | H451 | 111.9° | 109.4° |
C39 | C45 | H452 | 111.9° | 109.5° |
C45 | C39 | C38 | 120.2° | 109.5° |
C45 | C39 | C27 | 120.8° | 109.5° |
C45 | C39 | H39 | 88.1° | 109.4° |
H451 | C45 | H452 | 98.5° | 109.4° |
C38 | C39 | C27 | 113.3° | 109.5° |
C38 | C39 | H39 | 103.8° | 109.5° |
C39 | C38 | N37 | 108.0° | 108.8° |
C39 | C38 | H381 | 112.8° | 109.6° |
C39 | C38 | H382 | 112.8° | 109.5° |
C27 | C39 | H39 | 102.6° | 109.5° |
C39 | C27 | C26 | 116.9° | 120.9° |
C39 | C27 | C28 | 123.8° | 119.0° |
N37 | C38 | H381 | 112.7° | 109.6° |
N37 | C38 | H382 | 112.7° | 109.6° |
C38 | N37 | C36 | 118.1° | 106.6° |
C38 | N37 | H37 | 109.1° | 106.7° |
H381 | C38 | H382 | 97.7° | 109.7° |
C36 | N37 | H37 | 109.1° | 106.7° |
N37 | C36 | C26 | 114.9° | 110.8° |
N37 | C36 | H361 | 110.3° | 109.2° |
N37 | C36 | H362 | 110.2° | 109.3° |
C26 | C36 | H361 | 110.2° | 109.2° |
C26 | C36 | H362 | 110.2° | 109.2° |
C36 | C26 | C27 | 121.4° | 121.4° |
C36 | C26 | C25 | 118.6° | 118.7° |
H361 | C36 | H362 | 100.0° | 109.1° |
C27 | C26 | C25 | 120.0° | 119.8° |
C26 | C27 | C28 | 119.3° | 120.1° |
C26 | C25 | C24 | 118.4° | 120.4° |
C26 | C25 | H25 | 121.3° | 119.8° |
C27 | C28 | C22 | 119.4° | 120.2° |
C27 | C28 | H28 | 120.2° | 119.9° |
C22 | C28 | H28 | 120.4° | 119.9° |
C28 | C22 | N21 | 124.5° | 120.2° |
C28 | C22 | C24 | 119.1° | 119.7° |
N21 | C22 | C24 | 116.4° | 120.1° |
C22 | N21 | C20 | 123.5° | 120.0° |
C22 | N21 | H21 | 119.5° | 120.0° |
C22 | C24 | C25 | 122.2° | 119.8° |
C22 | C24 | H24 | 119.2° | 120.1° |
C20 | N21 | H21 | 117.0° | 120.0° |
N21 | C20 | O23 | 118.2° | 120.0° |
N21 | C20 | C11 | 119.3° | 120.0° |
O23 | C20 | C11 | 122.5° | 120.0° |
C20 | C11 | C12 | 117.9° | 119.7° |
C20 | C11 | C10 | 123.9° | 119.7° |
C12 | C11 | C10 | 118.2° | 120.5° |
C11 | C12 | C13 | 121.5° | 120.8° |
C11 | C12 | H12 | 119.8° | 119.6° |
C11 | C10 | C3 | 120.7° | 119.5° |
C11 | C10 | H10 | 119.6° | 120.2° |
C13 | C12 | H12 | 118.7° | 119.6° |
C12 | C13 | C4 | 120.3° | 120.0° |
C12 | C13 | H13 | 119.6° | 120.0° |
C4 | C13 | H13 | 120.2° | 120.0° |
C13 | C4 | C5 | 120.9° | 120.9° |
C13 | C4 | C3 | 119.3° | 119.7° |
C5 | C4 | C3 | 119.3° | 119.4° |
C4 | C5 | C6 | 121.6° | 119.5° |
C4 | C5 | H5 | 119.1° | 120.3° |
C4 | C3 | C2 | 118.8° | 119.6° |
C4 | C3 | C10 | 120.0° | 119.4° |
C6 | C5 | H5 | 119.3° | 120.2° |
C5 | C6 | C1 | 118.7° | 120.5° |
C5 | C6 | C17 | 120.0° | 119.8° |
C1 | C6 | C17 | 121.3° | 119.7° |
C6 | C1 | C2 | 119.8° | 120.8° |
C6 | C1 | H1 | 120.4° | 119.6° |
C6 | C17 | N18 | 121.1° | 120.1° |
C6 | C17 | N19 | 122.3° | 120.0° |
C2 | C1 | H1 | 119.8° | 119.6° |
C1 | C2 | C3 | 121.4° | 120.0° |
C1 | C2 | H2 | 119.0° | 120.0° |
C3 | C2 | H2 | 119.6° | 120.0° |
C2 | C3 | C10 | 121.1° | 120.9° |
C3 | C10 | H10 | 119.7° | 120.3° |
N18 | C17 | N19 | 116.6° | 120.0° |
C17 | N18 | H181 | 121.1° | 120.1° |
C17 | N18 | H182 | 108.0° | 120.0° |
C17 | N19 | H19 | 120.0° | 120.0° |
H181 | N18 | H182 | 108.1° | 119.9° |
C25 | C24 | H24 | 118.6° | 120.1° |
C24 | C25 | H25 | 120.3° | 119.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C45 | C47 | H471 | H472 | 125.2° | 120.0° |
C45 | C47 | H471 | H473 | 125.3° | 120.0° |
C45 | C47 | H472 | H473 | 117.8° | 120.0° |
C47 | C45 | C39 | H451 | 125.3° | 120.0° |
C47 | C45 | C39 | H452 | 125.3° | 120.1° |
C47 | C45 | H451 | H452 | 117.9° | 120.1° |
C47 | C45 | C39 | C38 | 53.4° | 60.0° |
C47 | C45 | C39 | C27 | 155.1° | 180.0° |
C47 | C45 | C39 | H39 | 51.6° | 60.0° |
H471 | C47 | H472 | H473 | 117.9° | 120.0° |
H471 | C47 | C45 | C39 | 180.0° | 180.0° |
H471 | C47 | C45 | H451 | 54.8° | 60.0° |
H471 | C47 | C45 | H452 | 54.8° | 60.0° |
H472 | C47 | C45 | C39 | 54.7° | 60.0° |
H472 | C47 | C45 | H451 | 70.5° | 60.0° |
H472 | C47 | C45 | H452 | 180.0° | 180.0° |
H473 | C47 | C45 | C39 | 54.7° | 60.1° |
H473 | C47 | C45 | H451 | 179.9° | 180.0° |
H473 | C47 | C45 | H452 | 70.6° | 60.0° |
C39 | C45 | H451 | H452 | 117.8° | 119.9° |
C45 | C39 | C38 | C27 | 153.6° | 120.0° |
C45 | C39 | C38 | H39 | 96.0° | 120.0° |
C45 | C39 | C27 | H39 | 95.4° | 119.9° |
C45 | C39 | C38 | N37 | 150.8° | 171.9° |
C45 | C39 | C38 | H381 | 25.5° | 68.3° |
C45 | C39 | C38 | H382 | 83.9° | 52.1° |
C45 | C39 | C27 | C26 | 168.3° | 135.4° |
C45 | C39 | C27 | C28 | 10.3° | 44.6° |
H451 | C45 | C39 | C38 | 71.9° | 60.1° |
H451 | C45 | C39 | C27 | 79.7° | 60.0° |
H451 | C45 | C39 | H39 | 176.8° | 179.9° |
H452 | C45 | C39 | C38 | 178.7° | 180.0° |
H452 | C45 | C39 | C27 | 29.8° | 59.9° |
H452 | C45 | C39 | H39 | 73.7° | 60.0° |
C38 | C39 | C27 | H39 | 111.3° | 120.0° |
C39 | C38 | N37 | H381 | 125.3° | 119.8° |
C39 | C38 | N37 | H382 | 125.3° | 119.7° |
C39 | C38 | H381 | H382 | 118.7° | 120.3° |
C39 | C38 | N37 | C36 | 54.0° | 74.6° |
C39 | C38 | N37 | H37 | 179.2° | 171.6° |
C38 | C39 | C27 | C26 | 38.4° | 15.4° |
C38 | C39 | C27 | C28 | 143.1° | 164.7° |
C27 | C39 | C38 | N37 | 55.6° | 51.9° |
C27 | C39 | C38 | H381 | 179.1° | 171.7° |
C27 | C39 | C38 | H382 | 69.6° | 67.9° |
C39 | C27 | C26 | C36 | 15.9° | 0.1° |
C39 | C27 | C26 | C28 | 178.6° | 180.0° |
C39 | C27 | C26 | C25 | 164.4° | 179.9° |
C39 | C27 | C28 | C22 | 167.8° | 180.0° |
C39 | C27 | C28 | H28 | 12.3° | 0.0° |
H39 | C39 | C38 | N37 | 54.9° | 68.1° |
H39 | C39 | C38 | H381 | 70.4° | 51.7° |
H39 | C39 | C38 | H382 | 179.9° | 172.1° |
H39 | C39 | C27 | C26 | 72.9° | 104.6° |
H39 | C39 | C27 | C28 | 105.6° | 75.3° |
N37 | C38 | H381 | H382 | 118.6° | 120.4° |
C38 | N37 | C36 | H37 | 125.2° | 113.8° |
C38 | N37 | C36 | C26 | 32.5° | 56.4° |
C38 | N37 | C36 | H361 | 157.8° | 176.7° |
C38 | N37 | C36 | H362 | 92.7° | 64.0° |
H381 | C38 | N37 | C36 | 179.2° | 165.6° |
H381 | C38 | N37 | H37 | 55.5° | 51.9° |
H382 | C38 | N37 | C36 | 71.3° | 45.2° |
H382 | C38 | N37 | H37 | 53.9° | 68.6° |
N37 | C36 | C26 | H361 | 125.3° | 120.4° |
N37 | C36 | C26 | H362 | 125.2° | 120.4° |
N37 | C36 | H361 | H362 | 116.0° | 119.4° |
N37 | C36 | C26 | C27 | 11.8° | 20.7° |
N37 | C36 | C26 | C25 | 168.5° | 159.4° |
H37 | N37 | C36 | C26 | 157.7° | 170.2° |
H37 | N37 | C36 | H361 | 77.0° | 69.5° |
H37 | N37 | C36 | H362 | 32.5° | 49.8° |
C26 | C36 | H361 | H362 | 116.0° | 119.3° |
C36 | C26 | C27 | C25 | 179.7° | 180.0° |
C36 | C26 | C27 | C28 | 165.5° | 180.0° |
C36 | C26 | C25 | C24 | 173.4° | 179.9° |
C36 | C26 | C25 | H25 | 6.5° | 0.1° |
H361 | C36 | C26 | C27 | 137.1° | 141.0° |
H361 | C36 | C26 | C25 | 43.2° | 39.0° |
H362 | C36 | C26 | C27 | 113.5° | 99.8° |
H362 | C36 | C26 | C25 | 66.2° | 80.2° |
C26 | C27 | C28 | C22 | 10.7° | 0.0° |
C26 | C27 | C28 | H28 | 169.2° | 180.0° |
C27 | C26 | C25 | C24 | 6.3° | 0.0° |
C27 | C26 | C25 | H25 | 173.7° | 179.9° |
C25 | C26 | C27 | C28 | 14.2° | 0.0° |
C26 | C25 | C24 | C22 | 5.1° | 0.0° |
C26 | C25 | C24 | H25 | 180.0° | 180.0° |
C26 | C25 | C24 | H24 | 175.0° | 180.0° |
C27 | C28 | C22 | H28 | 179.9° | 180.0° |
C27 | C28 | C22 | N21 | 178.7° | 180.0° |
C27 | C28 | C22 | C24 | 0.4° | 0.1° |
C28 | C22 | N21 | C24 | 179.1° | 180.0° |
C28 | C22 | N21 | C20 | 62.6° | 146.7° |
C28 | C22 | N21 | H21 | 117.4° | 33.2° |
C28 | C22 | C24 | C25 | 8.5° | 0.0° |
C28 | C22 | C24 | H24 | 171.5° | 180.0° |
H28 | C28 | C22 | N21 | 1.2° | 0.0° |
H28 | C28 | C22 | C24 | 179.7° | 180.0° |
C22 | N21 | C20 | H21 | 180.0° | 179.9° |
C22 | N21 | C20 | O23 | 24.3° | 5.5° |
C22 | N21 | C20 | C11 | 154.9° | 174.6° |
N21 | C22 | C24 | C25 | 170.7° | 180.0° |
N21 | C22 | C24 | H24 | 9.3° | 0.0° |
C24 | C22 | N21 | C20 | 118.3° | 33.3° |
C24 | C22 | N21 | H21 | 61.8° | 146.8° |
C22 | C24 | C25 | H24 | 180.0° | 180.0° |
C22 | C24 | C25 | H25 | 174.9° | 180.0° |
N21 | C20 | O23 | C11 | 179.2° | 179.9° |
N21 | C20 | C11 | C12 | 159.4° | 0.1° |
N21 | C20 | C11 | C10 | 20.7° | 179.7° |
H21 | N21 | C20 | O23 | 155.6° | 174.4° |
H21 | N21 | C20 | C11 | 25.1° | 5.4° |
O23 | C20 | C11 | C12 | 19.9° | 180.0° |
O23 | C20 | C11 | C10 | 160.1° | 0.4° |
C20 | C11 | C12 | C10 | 179.9° | 179.5° |
C20 | C11 | C12 | C13 | 177.8° | 180.0° |
C20 | C11 | C12 | H12 | 2.2° | 0.1° |
C20 | C11 | C10 | C3 | 179.4° | 179.8° |
C20 | C11 | C10 | H10 | 0.6° | 0.1° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C4 | 1.8° | 0.1° |
C11 | C12 | C13 | H13 | 178.1° | 180.0° |
C12 | C11 | C10 | C3 | 0.5° | 0.7° |
C12 | C11 | C10 | H10 | 179.5° | 179.7° |
C10 | C11 | C12 | C13 | 2.1° | 0.4° |
C10 | C11 | C12 | H12 | 177.9° | 179.7° |
C11 | C10 | C3 | C4 | 1.3° | 0.6° |
C11 | C10 | C3 | C2 | 174.9° | 179.6° |
C11 | C10 | C3 | H10 | 180.0° | 179.7° |
C12 | C13 | C4 | H13 | 180.0° | 179.9° |
C12 | C13 | C4 | C5 | 172.2° | 180.0° |
C12 | C13 | C4 | C3 | 0.1° | 0.0° |
H12 | C12 | C13 | C4 | 178.1° | 180.0° |
H12 | C12 | C13 | H13 | 1.9° | 0.0° |
C13 | C4 | C5 | C3 | 172.1° | 180.0° |
C13 | C4 | C5 | C6 | 178.1° | 180.0° |
C13 | C4 | C5 | H5 | 1.9° | 0.0° |
C13 | C4 | C3 | C2 | 174.8° | 180.0° |
C13 | C4 | C3 | C10 | 1.6° | 0.3° |
H13 | C13 | C4 | C5 | 7.8° | 0.1° |
H13 | C13 | C4 | C3 | 180.0° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C1 | 7.0° | 0.1° |
C4 | C5 | C6 | C17 | 170.6° | 180.0° |
C5 | C4 | C3 | C2 | 2.5° | 0.0° |
C5 | C4 | C3 | C10 | 173.9° | 179.8° |
C3 | C4 | C5 | C6 | 5.9° | 0.1° |
C3 | C4 | C5 | H5 | 174.1° | 180.0° |
C4 | C3 | C2 | C1 | 0.3° | 0.0° |
C4 | C3 | C2 | C10 | 176.3° | 179.8° |
C4 | C3 | C2 | H2 | 179.7° | 180.0° |
C4 | C3 | C10 | H10 | 178.7° | 179.8° |
C5 | C6 | C1 | C17 | 177.6° | 179.8° |
C5 | C6 | C1 | C2 | 4.7° | 0.1° |
C5 | C6 | C1 | H1 | 175.3° | 180.0° |
C5 | C6 | C17 | N18 | 29.3° | 180.0° |
C5 | C6 | C17 | N19 | 149.9° | 0.1° |
H5 | C5 | C6 | C1 | 173.0° | 179.9° |
H5 | C5 | C6 | C17 | 9.4° | 0.1° |
C6 | C1 | C2 | H1 | 180.0° | 179.9° |
C6 | C1 | C2 | C3 | 1.5° | 0.0° |
C6 | C1 | C2 | H2 | 178.5° | 180.0° |
C1 | C6 | C17 | N18 | 153.1° | 0.2° |
C1 | C6 | C17 | N19 | 27.6° | 179.9° |
C17 | C6 | C1 | C2 | 172.9° | 179.9° |
C17 | C6 | C1 | H1 | 7.1° | 0.2° |
C6 | C17 | N18 | N19 | 179.3° | 179.9° |
C6 | C17 | N18 | H181 | 180.0° | 179.9° |
C6 | C17 | N18 | H182 | 54.7° | 0.1° |
C6 | C17 | N19 | H19 | 161.0° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C10 | 176.0° | 179.7° |
H1 | C1 | C2 | C3 | 178.5° | 179.9° |
H1 | C1 | C2 | H2 | 1.5° | 0.1° |
C2 | C3 | C10 | H10 | 5.1° | 0.0° |
H2 | C2 | C3 | C10 | 4.0° | 0.3° |
C17 | N18 | H181 | H182 | 125.2° | 179.9° |
N18 | C17 | N19 | H19 | 19.7° | 0.1° |
N19 | C17 | N18 | H181 | 0.8° | 0.0° |
N19 | C17 | N18 | H182 | 126.0° | 180.0° |
H24 | C24 | C25 | H25 | 5.1° | 0.0° |