4DJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C38 | C40 | doub | 1.38Å | 1.38Å | Aromatic |
C38 | C36 | sing | 1.39Å | 1.38Å | Aromatic |
O33 | C30 | sing | 1.43Å | 1.36Å | |
C40 | C42 | sing | 1.39Å | 1.39Å | Aromatic |
C30 | C27 | sing | 1.53Å | 1.51Å | |
C36 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | C27 | sing | 1.53Å | 1.52Å | |
C24 | N23 | sing | 1.46Å | 1.46Å | |
C42 | N43 | sing | 1.37Å | 1.36Å | Aromatic |
C42 | C48 | doub | 1.41Å | 1.40Å | Aromatic |
C35 | C48 | sing | 1.41Å | 1.41Å | Aromatic |
C35 | N23 | sing | 1.39Å | 1.42Å | |
N43 | N45 | sing | 1.40Å | 1.36Å | Aromatic |
C48 | C46 | sing | 1.41Å | 1.41Å | Aromatic |
N23 | C21 | sing | 1.39Å | 1.40Å | |
N06 | C07 | doub | 1.30Å | 1.31Å | Aromatic |
N06 | N05 | sing | 1.40Å | 1.38Å | Aromatic |
C07 | C09 | sing | 1.46Å | 1.41Å | Aromatic |
N45 | C46 | doub | 1.30Å | 1.32Å | Aromatic |
N05 | C01 | sing | 1.47Å | 1.46Å | |
N05 | C53 | sing | 1.37Å | 1.36Å | Aromatic |
C09 | C53 | doub | 1.41Å | 1.40Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
C21 | N22 | doub | 1.33Å | 1.34Å | Aromatic |
C21 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
N22 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
C53 | C51 | sing | 1.39Å | 1.38Å | Aromatic |
C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
C51 | C49 | doub | 1.37Å | 1.38Å | Aromatic |
C12 | C49 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | N13 | sing | 1.40Å | 1.41Å | |
C15 | N13 | sing | 1.39Å | 1.35Å | |
C15 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
C17 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
C01 | H02 | sing | 1.09Å | 1.10Å | |
C01 | H04 | sing | 1.09Å | 1.10Å | |
C01 | H03 | sing | 1.09Å | 1.10Å | |
C07 | H08 | sing | 1.08Å | 1.08Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
N13 | H14 | sing | 0.97Å | 1.00Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
C24 | H26 | sing | 1.09Å | 1.10Å | |
C24 | H25 | sing | 1.09Å | 1.10Å | |
C27 | H28 | sing | 1.09Å | 1.10Å | |
C27 | H29 | sing | 1.09Å | 1.10Å | |
C30 | H32 | sing | 1.09Å | 1.10Å | |
C30 | H31 | sing | 1.09Å | 1.10Å | |
O33 | H34 | sing | 0.97Å | 0.95Å | |
C36 | H37 | sing | 1.08Å | 1.08Å | |
C38 | H39 | sing | 1.08Å | 1.08Å | |
C40 | H41 | sing | 1.08Å | 1.08Å | |
N43 | H44 | sing | 0.97Å | 1.00Å | |
C46 | H47 | sing | 1.08Å | 1.08Å | |
C49 | H50 | sing | 1.08Å | 1.08Å | |
C51 | H52 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C40 | C38 | C36 | 121.1° | 120.7° |
C38 | C40 | C42 | 118.4° | 120.0° |
C40 | C38 | H39 | 119.5° | 119.7° |
C38 | C40 | H41 | 120.8° | 120.0° |
C38 | C36 | C35 | 120.5° | 120.5° |
C38 | C36 | H37 | 119.8° | 119.8° |
C36 | C38 | H39 | 119.5° | 119.7° |
O33 | C30 | C27 | 115.1° | 109.5° |
O33 | C30 | H32 | 108.1° | 109.5° |
O33 | C30 | H31 | 108.0° | 109.5° |
C30 | O33 | H34 | 109.5° | 114.1° |
C40 | C42 | N43 | 131.9° | 133.6° |
C40 | C42 | C48 | 122.2° | 119.8° |
C42 | C40 | H41 | 120.8° | 120.0° |
C30 | C27 | C24 | 110.3° | 109.5° |
C30 | C27 | H28 | 109.2° | 109.4° |
C30 | C27 | H29 | 109.3° | 109.4° |
C27 | C30 | H32 | 108.1° | 109.5° |
C27 | C30 | H31 | 108.1° | 109.4° |
C36 | C35 | C48 | 119.9° | 119.5° |
C36 | C35 | N23 | 120.8° | 120.2° |
C35 | C36 | H37 | 119.7° | 119.7° |
C27 | C24 | N23 | 112.1° | 109.5° |
C27 | C24 | H26 | 108.8° | 109.4° |
C27 | C24 | H25 | 108.8° | 109.4° |
C24 | C27 | H28 | 109.3° | 109.5° |
C24 | C27 | H29 | 109.3° | 109.5° |
C24 | N23 | C35 | 114.2° | 120.0° |
C24 | N23 | C21 | 120.2° | 120.0° |
N23 | C24 | H26 | 108.8° | 109.5° |
N23 | C24 | H25 | 108.8° | 109.5° |
N43 | C42 | C48 | 105.9° | 106.6° |
C42 | N43 | N45 | 111.8° | 108.1° |
C42 | N43 | H44 | 124.1° | 126.0° |
C42 | C48 | C35 | 117.8° | 119.5° |
C42 | C48 | C46 | 104.9° | 106.9° |
C48 | C35 | N23 | 119.3° | 120.3° |
C35 | C48 | C46 | 137.2° | 133.5° |
C35 | N23 | C21 | 125.0° | 120.0° |
N43 | N45 | C46 | 105.9° | 109.7° |
N45 | N43 | H44 | 124.1° | 125.9° |
C48 | C46 | N45 | 111.5° | 108.7° |
C48 | C46 | H47 | 124.3° | 125.7° |
N23 | C21 | N22 | 116.9° | 120.5° |
N23 | C21 | C19 | 120.8° | 120.5° |
C07 | N06 | N05 | 105.5° | 110.1° |
N06 | C07 | C09 | 112.0° | 107.8° |
N06 | C07 | H08 | 124.0° | 126.1° |
N06 | N05 | C01 | 120.5° | 125.5° |
N06 | N05 | C53 | 111.4° | 109.0° |
C07 | C09 | C53 | 104.6° | 106.3° |
C07 | C09 | C10 | 136.1° | 133.9° |
C09 | C07 | H08 | 124.0° | 126.1° |
N45 | C46 | H47 | 124.2° | 125.6° |
C01 | N05 | C53 | 128.1° | 125.5° |
N05 | C01 | H02 | 109.5° | 109.4° |
N05 | C01 | H04 | 109.5° | 109.5° |
N05 | C01 | H03 | 109.4° | 109.5° |
N05 | C53 | C09 | 106.5° | 106.7° |
N05 | C53 | C51 | 131.5° | 133.6° |
C53 | C09 | C10 | 119.2° | 119.7° |
C09 | C53 | C51 | 122.0° | 119.6° |
C09 | C10 | C12 | 118.7° | 119.5° |
C09 | C10 | H11 | 120.6° | 120.3° |
N22 | C21 | C19 | 122.2° | 119.1° |
C21 | N22 | C15 | 116.8° | 120.6° |
C21 | C19 | C17 | 115.7° | 118.4° |
C21 | C19 | H20 | 122.1° | 120.8° |
N22 | C15 | N13 | 119.5° | 119.2° |
N22 | C15 | N16 | 125.7° | 121.6° |
C53 | C51 | C49 | 118.4° | 120.1° |
C53 | C51 | H52 | 120.8° | 120.0° |
C10 | C12 | C49 | 120.8° | 120.3° |
C10 | C12 | N13 | 122.7° | 119.8° |
C12 | C10 | H11 | 120.6° | 120.2° |
C19 | C17 | N16 | 123.8° | 119.3° |
C19 | C17 | H18 | 118.1° | 120.4° |
C17 | C19 | H20 | 122.1° | 120.8° |
C51 | C49 | C12 | 120.7° | 120.8° |
C51 | C49 | H50 | 119.7° | 119.6° |
C49 | C51 | H52 | 120.8° | 120.0° |
C49 | C12 | N13 | 116.3° | 119.8° |
C12 | C49 | H50 | 119.6° | 119.6° |
C12 | N13 | C15 | 130.4° | 120.0° |
C12 | N13 | H14 | 114.9° | 120.0° |
N13 | C15 | N16 | 114.8° | 119.2° |
C15 | N13 | H14 | 114.8° | 120.0° |
C15 | N16 | C17 | 115.6° | 121.0° |
N16 | C17 | H18 | 118.1° | 120.3° |
H02 | C01 | H04 | 109.5° | 109.5° |
H02 | C01 | H03 | 109.4° | 109.5° |
H04 | C01 | H03 | 109.5° | 109.5° |
H26 | C24 | H25 | 109.5° | 109.5° |
H28 | C27 | H29 | 109.5° | 109.5° |
H32 | C30 | H31 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C40 | C38 | C36 | H39 | 180.0° | 179.9° |
C38 | C40 | C42 | H41 | 180.0° | 179.9° |
C40 | C38 | C36 | C35 | 3.4° | 0.0° |
C38 | C40 | C42 | N43 | 179.9° | 180.0° |
C38 | C40 | C42 | C48 | 0.6° | 0.1° |
C40 | C38 | C36 | H37 | 176.6° | 179.9° |
C36 | C38 | C40 | C42 | 1.3° | 0.1° |
C38 | C36 | C35 | H37 | 180.0° | 179.9° |
C38 | C36 | C35 | C48 | 3.5° | 0.0° |
C38 | C36 | C35 | N23 | 176.1° | 179.7° |
C36 | C38 | C40 | H41 | 178.7° | 180.0° |
O33 | C30 | C27 | H32 | 120.8° | 120.1° |
O33 | C30 | C27 | H31 | 120.8° | 120.0° |
O33 | C30 | C27 | C24 | 169.6° | 180.0° |
O33 | C30 | C27 | H28 | 49.5° | 60.0° |
O33 | C30 | C27 | H29 | 70.3° | 60.0° |
O33 | C30 | H32 | H31 | 117.4° | 120.0° |
C40 | C42 | N43 | C48 | 179.6° | 179.9° |
C40 | C42 | C48 | C35 | 0.5° | 0.1° |
C40 | C42 | N43 | N45 | 179.3° | 179.9° |
C40 | C42 | C48 | C46 | 178.9° | 179.9° |
C42 | C40 | C38 | H39 | 178.7° | 180.0° |
C40 | C42 | N43 | H44 | 0.8° | 0.0° |
C30 | C27 | C24 | H28 | 120.1° | 120.0° |
C30 | C27 | C24 | H29 | 120.1° | 119.9° |
C30 | C27 | C24 | N23 | 180.0° | 180.0° |
C30 | C27 | C24 | H26 | 59.7° | 60.0° |
C30 | C27 | C24 | H25 | 59.6° | 60.0° |
C30 | C27 | H28 | H29 | 119.6° | 119.9° |
C27 | C30 | H32 | H31 | 117.5° | 119.9° |
C27 | C30 | O33 | H34 | 180.0° | 180.0° |
C36 | C35 | N23 | C24 | 75.5° | 89.7° |
C36 | C35 | C48 | C42 | 1.6° | 0.0° |
C36 | C35 | C48 | N23 | 179.6° | 179.7° |
C36 | C35 | C48 | C46 | 176.2° | 180.0° |
C36 | C35 | N23 | C21 | 113.2° | 90.3° |
C35 | C36 | C38 | H39 | 176.6° | 180.0° |
C27 | C24 | N23 | H26 | 120.4° | 120.0° |
C27 | C24 | N23 | H25 | 120.4° | 120.0° |
C27 | C24 | N23 | C35 | 84.3° | 90.0° |
C27 | C24 | N23 | C21 | 87.4° | 90.0° |
C27 | C24 | H26 | H25 | 118.8° | 119.9° |
C24 | C27 | H28 | H29 | 119.7° | 120.1° |
C24 | C27 | C30 | H32 | 69.6° | 59.9° |
C24 | C27 | C30 | H31 | 48.8° | 60.0° |
C24 | N23 | C35 | C48 | 104.1° | 90.0° |
C24 | N23 | C35 | C21 | 171.2° | 180.0° |
C24 | N23 | C21 | N22 | 2.1° | 175.0° |
C24 | N23 | C21 | C19 | 179.4° | 4.5° |
N23 | C24 | H26 | H25 | 118.8° | 120.1° |
N23 | C24 | C27 | H28 | 59.9° | 60.0° |
N23 | C24 | C27 | H29 | 59.9° | 60.0° |
N43 | C42 | C48 | C35 | 179.9° | 180.0° |
C42 | N43 | N45 | H44 | 180.0° | 180.0° |
N43 | C42 | C48 | C46 | 1.5° | 0.0° |
C42 | N43 | N45 | C46 | 0.3° | 0.0° |
N43 | C42 | C40 | H41 | 0.1° | 0.1° |
C42 | C48 | C35 | C46 | 177.8° | 180.0° |
C42 | C48 | C35 | N23 | 178.0° | 179.7° |
C48 | C42 | N43 | N45 | 1.2° | 0.0° |
C42 | C48 | C46 | N45 | 1.4° | 0.0° |
C48 | C42 | C40 | H41 | 179.4° | 180.0° |
C48 | C42 | N43 | H44 | 178.8° | 180.0° |
C42 | C48 | C46 | H47 | 178.7° | 179.9° |
C48 | C35 | N23 | C21 | 67.1° | 90.0° |
C35 | C48 | C46 | N45 | 179.4° | 180.0° |
C48 | C35 | C36 | H37 | 176.5° | 180.0° |
C35 | C48 | C46 | H47 | 0.7° | 0.1° |
N23 | C35 | C48 | C46 | 4.2° | 0.3° |
C35 | N23 | C21 | N22 | 172.8° | 5.0° |
C35 | N23 | C21 | C19 | 8.7° | 175.6° |
C35 | N23 | C24 | H26 | 155.3° | 30.0° |
C35 | N23 | C24 | H25 | 36.1° | 150.1° |
N23 | C35 | C36 | H37 | 3.9° | 0.3° |
N43 | N45 | C46 | C48 | 0.7° | 0.0° |
N43 | N45 | C46 | H47 | 179.4° | 179.9° |
C48 | C46 | N45 | H47 | 180.0° | 179.9° |
N23 | C21 | N22 | C19 | 178.5° | 179.4° |
N23 | C21 | N22 | C15 | 174.9° | 180.0° |
N23 | C21 | C19 | C17 | 174.4° | 179.7° |
N23 | C21 | C19 | H20 | 5.6° | 0.2° |
C21 | N23 | C24 | H26 | 33.0° | 150.0° |
C21 | N23 | C24 | H25 | 152.3° | 30.0° |
N06 | C07 | C09 | H08 | 180.0° | 180.0° |
C07 | N06 | N05 | C01 | 179.2° | 180.0° |
C07 | N06 | N05 | C53 | 0.4° | 0.2° |
N06 | C07 | C09 | C53 | 2.0° | 0.2° |
N06 | C07 | C09 | C10 | 178.4° | 180.0° |
N05 | N06 | C07 | C09 | 1.5° | 0.0° |
N06 | N05 | C01 | C53 | 178.5° | 179.8° |
N06 | N05 | C53 | C09 | 0.8° | 0.4° |
N06 | N05 | C53 | C51 | 180.0° | 179.5° |
N06 | N05 | C01 | H02 | 0.0° | 89.8° |
N06 | N05 | C01 | H04 | 120.0° | 30.2° |
N06 | N05 | C01 | H03 | 120.0° | 150.3° |
N05 | N06 | C07 | H08 | 178.5° | 179.9° |
C07 | C09 | C53 | N05 | 1.6° | 0.4° |
C07 | C09 | C53 | C10 | 177.1° | 179.8° |
C07 | C09 | C53 | C51 | 179.1° | 179.6° |
C07 | C09 | C10 | C12 | 179.4° | 180.0° |
C07 | C09 | C10 | H11 | 0.6° | 0.0° |
C46 | N45 | N43 | H44 | 179.6° | 180.0° |
C01 | N05 | C53 | C09 | 177.8° | 179.8° |
C01 | N05 | C53 | C51 | 1.4° | 0.7° |
N05 | C01 | H02 | H04 | 120.0° | 120.0° |
N05 | C01 | H02 | H03 | 120.0° | 120.0° |
N05 | C01 | H04 | H03 | 120.0° | 120.0° |
N05 | C53 | C09 | C51 | 179.3° | 179.3° |
N05 | C53 | C09 | C10 | 178.8° | 179.8° |
N05 | C53 | C51 | C49 | 179.9° | 179.6° |
C53 | N05 | C01 | H02 | 178.5° | 90.0° |
C53 | N05 | C01 | H04 | 58.5° | 150.0° |
C53 | N05 | C01 | H03 | 61.5° | 29.9° |
N05 | C53 | C51 | H52 | 0.1° | 0.7° |
C53 | C09 | C10 | C12 | 3.4° | 0.3° |
C09 | C53 | C51 | C49 | 0.8° | 0.6° |
C53 | C09 | C07 | H08 | 178.0° | 179.7° |
C53 | C09 | C10 | H11 | 176.6° | 179.7° |
C09 | C53 | C51 | H52 | 179.1° | 179.7° |
C10 | C09 | C53 | C51 | 2.0° | 0.6° |
C09 | C10 | C12 | H11 | 180.0° | 180.0° |
C09 | C10 | C12 | C49 | 3.8° | 0.0° |
C09 | C10 | C12 | N13 | 178.2° | 180.0° |
C10 | C09 | C07 | H08 | 1.6° | 0.0° |
N22 | C21 | C19 | C17 | 4.0° | 0.3° |
C21 | N22 | C15 | N13 | 179.2° | 179.7° |
C21 | N22 | C15 | N16 | 1.6° | 0.6° |
N22 | C21 | C19 | H20 | 176.0° | 179.7° |
C19 | C21 | N22 | C15 | 3.6° | 0.6° |
C21 | C19 | C17 | H20 | 180.0° | 180.0° |
C21 | C19 | C17 | N16 | 2.5° | 0.0° |
C21 | C19 | C17 | H18 | 177.5° | 180.0° |
N22 | C15 | N13 | C12 | 0.7° | 175.0° |
N22 | C15 | N13 | N16 | 177.8° | 179.7° |
N22 | C15 | N16 | C17 | 0.1° | 0.3° |
N22 | C15 | N13 | H14 | 179.3° | 5.0° |
C53 | C51 | C49 | H52 | 180.0° | 179.7° |
C53 | C51 | C49 | C12 | 1.2° | 0.3° |
C53 | C51 | C49 | H50 | 178.8° | 179.7° |
C10 | C12 | C49 | C51 | 2.8° | 0.0° |
C10 | C12 | C49 | N13 | 174.7° | 180.0° |
C10 | C12 | N13 | C15 | 29.2° | 32.8° |
C10 | C12 | N13 | H14 | 150.8° | 147.2° |
C10 | C12 | C49 | H50 | 177.2° | 180.0° |
C19 | C17 | N16 | C15 | 0.6° | 0.0° |
C19 | C17 | N16 | H18 | 180.0° | 179.9° |
C51 | C49 | C12 | H50 | 180.0° | 180.0° |
C51 | C49 | C12 | N13 | 177.5° | 180.0° |
C49 | C12 | N13 | C15 | 156.2° | 147.2° |
C49 | C12 | C10 | H11 | 176.1° | 180.0° |
C49 | C12 | N13 | H14 | 23.8° | 32.8° |
C12 | C49 | C51 | H52 | 178.7° | 180.0° |
C12 | N13 | C15 | H14 | 180.0° | 180.0° |
C12 | N13 | C15 | N16 | 177.1° | 5.3° |
N13 | C12 | C10 | H11 | 1.8° | 0.0° |
N13 | C12 | C49 | H50 | 2.5° | 0.0° |
N13 | C15 | N16 | C17 | 177.8° | 180.0° |
N16 | C15 | N13 | H14 | 2.8° | 174.7° |
C15 | N16 | C17 | H18 | 179.4° | 180.0° |
N16 | C17 | C19 | H20 | 177.5° | 180.0° |
H02 | C01 | H04 | H03 | 120.0° | 120.0° |
H18 | C17 | C19 | H20 | 2.5° | 0.1° |
H26 | C24 | C27 | H28 | 179.8° | 179.9° |
H26 | C24 | C27 | H29 | 60.5° | 60.0° |
H25 | C24 | C27 | H28 | 60.5° | 60.0° |
H25 | C24 | C27 | H29 | 179.7° | 180.0° |
H28 | C27 | C30 | H32 | 170.3° | 179.9° |
H28 | C27 | C30 | H31 | 71.3° | 60.0° |
H29 | C27 | C30 | H32 | 50.6° | 60.1° |
H29 | C27 | C30 | H31 | 168.9° | 180.0° |
H32 | C30 | O33 | H34 | 59.2° | 60.0° |
H31 | C30 | O33 | H34 | 59.2° | 60.0° |
H37 | C36 | C38 | H39 | 3.4° | 0.0° |
H39 | C38 | C40 | H41 | 1.3° | 0.1° |
H50 | C49 | C51 | H52 | 1.3° | 0.0° |