6AJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N22 | C18 | sing | 1.47Å | 1.53Å | |
C19 | C20 | sing | 1.53Å | 1.59Å | |
C19 | C18 | sing | 1.53Å | 1.58Å | |
F32 | C3 | sing | 1.35Å | 1.32Å | |
C20 | C21 | sing | 1.53Å | 1.54Å | |
C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.54Å | |
C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | C15 | sing | 1.51Å | 1.50Å | |
C21 | N16 | sing | 1.47Å | 1.49Å | |
C6 | C30 | sing | 1.43Å | 1.41Å | |
C15 | N12 | sing | 1.47Å | 1.49Å | |
N16 | C17 | sing | 1.47Å | 1.47Å | |
N16 | C11 | sing | 1.38Å | 1.36Å | |
C30 | N31 | trip | 1.14Å | 1.14Å | |
N12 | C11 | sing | 1.36Å | 1.42Å | Aromatic |
N12 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
C11 | N10 | doub | 1.31Å | 1.32Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.46Å | |
C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
O14 | C7 | doub | 1.22Å | 1.21Å | |
N10 | C9 | sing | 1.34Å | 1.35Å | Aromatic |
C7 | N24 | sing | 1.35Å | 1.38Å | |
C9 | N13 | sing | 1.34Å | 1.42Å | |
N24 | C23 | sing | 1.36Å | 1.43Å | |
N24 | C25 | sing | 1.47Å | 1.45Å | |
N13 | C23 | doub | 1.32Å | 1.30Å | |
C23 | N27 | sing | 1.38Å | 1.36Å | |
C25 | C26 | sing | 1.51Å | 1.52Å | |
N27 | C26 | sing | 1.34Å | 1.38Å | |
N27 | C29 | sing | 1.46Å | 1.46Å | |
C26 | O28 | doub | 1.21Å | 1.23Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.09Å | 1.10Å | |
N22 | H20 | sing | 1.01Å | 1.00Å | |
N22 | H21 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N22 | C18 | C19 | 111.3° | 109.5° |
N22 | C18 | C17 | 104.4° | 109.5° |
N22 | C18 | H8 | 110.6° | 109.6° |
C18 | N22 | H20 | 109.5° | 111.0° |
C18 | N22 | H21 | 109.5° | 111.0° |
C20 | C19 | C18 | 111.3° | 109.1° |
C19 | C20 | C21 | 112.0° | 109.3° |
C20 | C19 | H9 | 109.0° | 109.5° |
C20 | C19 | H10 | 109.0° | 109.6° |
C19 | C20 | H11 | 108.8° | 109.5° |
C19 | C20 | H12 | 108.8° | 109.5° |
C19 | C18 | C17 | 109.9° | 109.2° |
C19 | C18 | H8 | 110.0° | 109.5° |
C18 | C19 | H9 | 109.0° | 109.5° |
C18 | C19 | H10 | 109.0° | 109.5° |
F32 | C3 | C4 | 120.5° | 119.9° |
F32 | C3 | C2 | 115.5° | 119.9° |
C20 | C21 | N16 | 109.9° | 109.5° |
C21 | C20 | H11 | 108.9° | 109.5° |
C21 | C20 | H12 | 108.9° | 109.4° |
C20 | C21 | H13 | 109.4° | 109.5° |
C20 | C21 | H14 | 109.3° | 109.5° |
C4 | C3 | C2 | 123.9° | 120.3° |
C3 | C4 | C5 | 118.6° | 120.1° |
C3 | C4 | H2 | 120.7° | 119.9° |
C3 | C2 | C1 | 118.0° | 120.1° |
C3 | C2 | H1 | 121.0° | 120.0° |
C18 | C17 | N16 | 111.2° | 109.5° |
C18 | C17 | H6 | 109.0° | 109.5° |
C18 | C17 | H7 | 109.1° | 109.4° |
C17 | C18 | H8 | 110.5° | 109.5° |
C4 | C5 | C6 | 118.8° | 119.9° |
C5 | C4 | H2 | 120.7° | 120.0° |
C4 | C5 | H3 | 120.6° | 120.0° |
C2 | C1 | C6 | 119.4° | 119.9° |
C2 | C1 | C15 | 113.9° | 120.0° |
C1 | C2 | H1 | 121.0° | 119.9° |
C5 | C6 | C1 | 121.2° | 119.7° |
C5 | C6 | C30 | 117.7° | 120.1° |
C6 | C5 | H3 | 120.6° | 120.1° |
C6 | C1 | C15 | 126.7° | 120.1° |
C1 | C6 | C30 | 121.0° | 120.2° |
C1 | C15 | N12 | 116.8° | 109.4° |
C1 | C15 | H4 | 107.6° | 109.5° |
C1 | C15 | H5 | 107.6° | 109.5° |
C21 | N16 | C17 | 117.0° | 111.2° |
C21 | N16 | C11 | 113.9° | 111.0° |
N16 | C21 | H13 | 109.4° | 109.4° |
N16 | C21 | H14 | 109.4° | 109.4° |
C6 | C30 | N31 | 179.9° | 180.0° |
C15 | N12 | C11 | 124.5° | 126.6° |
C15 | N12 | C8 | 129.3° | 126.6° |
N12 | C15 | H4 | 107.6° | 109.5° |
N12 | C15 | H5 | 107.6° | 109.4° |
C17 | N16 | C11 | 114.2° | 111.0° |
N16 | C17 | H6 | 109.1° | 109.5° |
N16 | C17 | H7 | 109.0° | 109.4° |
N16 | C11 | N12 | 121.2° | 125.2° |
N16 | C11 | N10 | 127.0° | 125.2° |
C11 | N12 | C8 | 106.2° | 106.8° |
N12 | C11 | N10 | 111.8° | 109.7° |
N12 | C8 | C7 | 133.7° | 134.8° |
N12 | C8 | C9 | 104.7° | 106.4° |
C11 | N10 | C9 | 104.2° | 110.0° |
C7 | C8 | C9 | 121.6° | 118.8° |
C8 | C7 | O14 | 126.4° | 120.7° |
C8 | C7 | N24 | 112.2° | 118.5° |
C8 | C9 | N10 | 112.9° | 107.1° |
C8 | C9 | N13 | 123.4° | 119.3° |
O14 | C7 | N24 | 121.4° | 120.8° |
N10 | C9 | N13 | 123.6° | 133.6° |
C7 | N24 | C23 | 122.6° | 121.3° |
C7 | N24 | C25 | 126.3° | 131.4° |
C9 | N13 | C23 | 113.8° | 121.7° |
C23 | N24 | C25 | 111.0° | 107.3° |
N24 | C23 | N13 | 126.2° | 120.5° |
N24 | C23 | N27 | 108.3° | 110.6° |
N24 | C25 | C26 | 100.3° | 104.2° |
N24 | C25 | H15 | 111.7° | 110.5° |
N24 | C25 | H16 | 111.7° | 110.6° |
N13 | C23 | N27 | 125.5° | 128.9° |
C23 | N27 | C26 | 109.9° | 111.6° |
C23 | N27 | C29 | 126.5° | 124.2° |
C25 | C26 | N27 | 110.4° | 106.3° |
C25 | C26 | O28 | 125.1° | 126.8° |
C26 | C25 | H15 | 111.7° | 110.5° |
C26 | C25 | H16 | 111.7° | 110.5° |
C26 | N27 | C29 | 123.6° | 124.2° |
N27 | C26 | O28 | 124.5° | 126.9° |
N27 | C29 | H17 | 109.5° | 109.4° |
N27 | C29 | H18 | 109.5° | 109.5° |
N27 | C29 | H19 | 109.5° | 109.5° |
H4 | C15 | H5 | 109.5° | 109.5° |
H6 | C17 | H7 | 109.4° | 109.5° |
H9 | C19 | H10 | 109.5° | 109.6° |
H11 | C20 | H12 | 109.4° | 109.6° |
H13 | C21 | H14 | 109.4° | 109.4° |
H15 | C25 | H16 | 109.5° | 110.5° |
H17 | C29 | H18 | 109.5° | 109.5° |
H17 | C29 | H19 | 109.4° | 109.4° |
H18 | C29 | H19 | 109.5° | 109.5° |
H20 | N22 | H21 | 109.5° | 111.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N22 | C18 | C19 | C20 | 62.5° | 62.3° |
N22 | C18 | C19 | C17 | 115.2° | 120.0° |
N22 | C18 | C19 | H8 | 123.0° | 120.1° |
N22 | C18 | C17 | H8 | 119.0° | 120.2° |
N22 | C18 | C17 | N16 | 65.3° | 60.7° |
N22 | C18 | C17 | H6 | 174.4° | 179.2° |
N22 | C18 | C17 | H7 | 55.0° | 59.2° |
N22 | C18 | C19 | H9 | 177.2° | 57.6° |
N22 | C18 | C19 | H10 | 57.8° | 177.8° |
C18 | N22 | H20 | H21 | 120.1° | 124.0° |
C20 | C19 | C18 | H9 | 120.3° | 119.9° |
C20 | C19 | C18 | H10 | 120.3° | 119.9° |
C19 | C20 | C21 | H11 | 120.4° | 120.0° |
C19 | C20 | C21 | H12 | 120.4° | 119.9° |
C20 | C19 | C18 | C17 | 52.7° | 57.7° |
C19 | C20 | C21 | N16 | 50.3° | 59.2° |
C20 | C19 | C18 | H8 | 174.5° | 177.6° |
C20 | C19 | H9 | H10 | 119.2° | 120.2° |
C19 | C20 | H11 | H12 | 118.8° | 120.1° |
C19 | C20 | C21 | H13 | 170.4° | 179.2° |
C19 | C20 | C21 | H14 | 69.7° | 60.8° |
C18 | C19 | C20 | C21 | 51.8° | 57.7° |
C19 | C18 | C17 | H8 | 121.6° | 119.9° |
C19 | C18 | C17 | N16 | 54.1° | 59.2° |
C19 | C18 | C17 | H6 | 66.1° | 60.8° |
C19 | C18 | C17 | H7 | 174.4° | 179.1° |
C18 | C19 | H9 | H10 | 119.2° | 120.1° |
C18 | C19 | C20 | H11 | 68.6° | 62.3° |
C18 | C19 | C20 | H12 | 172.2° | 177.6° |
C19 | C18 | N22 | H20 | 180.0° | 68.4° |
C19 | C18 | N22 | H21 | 60.0° | 55.7° |
F32 | C3 | C4 | C2 | 179.9° | 179.9° |
F32 | C3 | C4 | C5 | 178.7° | 179.9° |
F32 | C3 | C2 | C1 | 179.1° | 180.0° |
F32 | C3 | C2 | H1 | 0.9° | 0.0° |
F32 | C3 | C4 | H2 | 1.3° | 0.0° |
C20 | C21 | N16 | H13 | 120.1° | 120.0° |
C20 | C21 | N16 | H14 | 120.1° | 120.1° |
C20 | C21 | N16 | C17 | 54.9° | 61.7° |
C20 | C21 | N16 | C11 | 168.4° | 174.2° |
C21 | C20 | C19 | H9 | 68.4° | 177.6° |
C21 | C20 | C19 | H10 | 172.1° | 62.2° |
C21 | C20 | H11 | H12 | 118.9° | 120.1° |
C20 | C21 | H13 | H14 | 119.7° | 120.1° |
C3 | C4 | C5 | H2 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.8° | 0.0° |
C3 | C4 | C5 | C6 | 1.1° | 0.0° |
C4 | C3 | C2 | H1 | 179.2° | 180.0° |
C3 | C4 | C5 | H3 | 178.9° | 180.0° |
C2 | C3 | C4 | C5 | 1.2° | 0.0° |
C3 | C2 | C1 | H1 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 0.4° | 0.0° |
C3 | C2 | C1 | C15 | 176.8° | 179.8° |
C2 | C3 | C4 | H2 | 178.8° | 179.9° |
C18 | C17 | N16 | C21 | 57.5° | 61.8° |
C18 | C17 | N16 | H6 | 120.3° | 120.1° |
C18 | C17 | N16 | H7 | 120.3° | 119.9° |
C18 | C17 | N16 | C11 | 165.8° | 174.1° |
C18 | C17 | H6 | H7 | 119.2° | 120.0° |
C17 | C18 | C19 | H9 | 67.6° | 177.6° |
C17 | C18 | C19 | H10 | 172.9° | 62.2° |
C17 | C18 | N22 | H20 | 61.5° | 171.8° |
C17 | C18 | N22 | H21 | 178.5° | 64.1° |
C4 | C5 | C6 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 0.7° | 0.0° |
C4 | C5 | C6 | C30 | 178.2° | 179.7° |
C2 | C1 | C6 | C5 | 0.4° | 0.0° |
C2 | C1 | C6 | C15 | 176.8° | 179.8° |
C2 | C1 | C6 | C30 | 177.7° | 179.8° |
C2 | C1 | C15 | N12 | 139.9° | 107.2° |
C2 | C1 | C15 | H4 | 18.9° | 12.8° |
C2 | C1 | C15 | H5 | 99.0° | 132.9° |
C5 | C6 | C1 | C30 | 177.3° | 179.7° |
C5 | C6 | C1 | C15 | 176.4° | 179.8° |
C5 | C6 | C30 | N31 | 151.1° | 159.0° |
C6 | C5 | C4 | H2 | 178.9° | 179.9° |
C6 | C1 | C15 | N12 | 43.1° | 72.6° |
C1 | C6 | C30 | N31 | 26.3° | 20.8° |
C6 | C1 | C2 | H1 | 179.6° | 180.0° |
C1 | C6 | C5 | H3 | 179.2° | 180.0° |
C6 | C1 | C15 | H4 | 164.1° | 167.4° |
C6 | C1 | C15 | H5 | 78.0° | 47.3° |
C15 | C1 | C6 | C30 | 0.9° | 0.0° |
C1 | C15 | N12 | H4 | 121.0° | 120.0° |
C1 | C15 | N12 | H5 | 121.1° | 120.0° |
C1 | C15 | N12 | C11 | 122.1° | 113.4° |
C1 | C15 | N12 | C8 | 59.6° | 66.6° |
C15 | C1 | C2 | H1 | 3.2° | 0.2° |
C1 | C15 | H4 | H5 | 116.7° | 120.1° |
C21 | N16 | C17 | C11 | 136.7° | 124.1° |
C21 | N16 | C11 | N12 | 81.0° | 71.3° |
C21 | N16 | C11 | N10 | 99.4° | 108.7° |
C21 | N16 | C17 | H6 | 62.8° | 58.3° |
C21 | N16 | C17 | H7 | 177.8° | 178.3° |
N16 | C21 | C20 | H11 | 70.1° | 60.8° |
N16 | C21 | C20 | H12 | 170.7° | 179.1° |
N16 | C21 | H13 | H14 | 119.8° | 119.9° |
C30 | C6 | C5 | H3 | 1.8° | 0.2° |
C15 | N12 | C11 | N16 | 0.4° | 0.0° |
C15 | N12 | C11 | C8 | 178.6° | 180.0° |
C15 | N12 | C11 | N10 | 180.0° | 180.0° |
C15 | N12 | C8 | C7 | 0.1° | 0.0° |
C15 | N12 | C8 | C9 | 177.8° | 180.0° |
N12 | C15 | H4 | H5 | 116.7° | 120.0° |
C17 | N16 | C11 | N12 | 140.9° | 164.5° |
C17 | N16 | C11 | N10 | 38.7° | 15.5° |
N16 | C17 | H6 | H7 | 119.2° | 119.9° |
N16 | C17 | C18 | H8 | 175.7° | 179.1° |
C17 | N16 | C21 | H13 | 174.9° | 178.2° |
C17 | N16 | C21 | H14 | 65.2° | 58.3° |
N16 | C11 | N12 | N10 | 179.7° | 180.0° |
N16 | C11 | N12 | C8 | 179.0° | 180.0° |
N16 | C11 | N10 | C9 | 177.5° | 180.0° |
C11 | N16 | C17 | H6 | 73.9° | 65.8° |
C11 | N16 | C17 | H7 | 45.5° | 54.2° |
C11 | N16 | C21 | H13 | 48.3° | 54.1° |
C11 | N16 | C21 | H14 | 71.6° | 65.8° |
C11 | N12 | C8 | C7 | 178.6° | 180.0° |
C11 | N12 | C8 | C9 | 0.8° | 0.0° |
N12 | C11 | N10 | C9 | 2.9° | 0.0° |
C11 | N12 | C15 | H4 | 116.9° | 126.5° |
C11 | N12 | C15 | H5 | 1.0° | 6.6° |
C8 | N12 | C11 | N10 | 1.4° | 0.0° |
N12 | C8 | C7 | C9 | 177.6° | 180.0° |
N12 | C8 | C7 | O14 | 4.1° | 0.3° |
N12 | C8 | C9 | N10 | 2.7° | 0.0° |
N12 | C8 | C7 | N24 | 174.5° | 179.9° |
N12 | C8 | C9 | N13 | 175.5° | 180.0° |
C8 | N12 | C15 | H4 | 61.4° | 53.5° |
C8 | N12 | C15 | H5 | 179.3° | 173.4° |
C11 | N10 | C9 | C8 | 3.4° | 0.0° |
C11 | N10 | C9 | N13 | 174.7° | 180.0° |
C8 | C7 | O14 | N24 | 178.4° | 179.8° |
C7 | C8 | C9 | N10 | 179.2° | 180.0° |
C7 | C8 | C9 | N13 | 2.7° | 0.0° |
C8 | C7 | N24 | C23 | 0.6° | 0.1° |
C8 | C7 | N24 | C25 | 176.7° | 180.0° |
C9 | C8 | C7 | O14 | 178.4° | 179.8° |
C8 | C9 | N10 | N13 | 178.1° | 180.0° |
C9 | C8 | C7 | N24 | 3.1° | 0.0° |
C8 | C9 | N13 | C23 | 0.6° | 0.0° |
O14 | C7 | N24 | C23 | 179.2° | 179.7° |
O14 | C7 | N24 | C25 | 1.9° | 0.2° |
N10 | C9 | N13 | C23 | 177.3° | 180.0° |
C7 | N24 | C23 | C25 | 177.7° | 180.0° |
C7 | N24 | C23 | N13 | 2.9° | 0.1° |
C7 | N24 | C23 | N27 | 175.8° | 180.0° |
C7 | N24 | C25 | C26 | 174.8° | 180.0° |
C7 | N24 | C25 | H15 | 66.7° | 61.4° |
C7 | N24 | C25 | H16 | 56.3° | 61.3° |
C9 | N13 | C23 | N24 | 3.4° | 0.1° |
C9 | N13 | C23 | N27 | 175.1° | 180.0° |
N24 | C23 | N13 | N27 | 178.5° | 179.9° |
C23 | N24 | C25 | C26 | 2.7° | 0.0° |
N24 | C23 | N27 | C26 | 0.0° | 0.0° |
N24 | C23 | N27 | C29 | 178.8° | 180.0° |
C23 | N24 | C25 | H15 | 115.8° | 118.7° |
C23 | N24 | C25 | H16 | 121.3° | 118.7° |
C25 | N24 | C23 | N13 | 179.4° | 180.0° |
C25 | N24 | C23 | N27 | 1.9° | 0.0° |
N24 | C25 | C26 | H15 | 118.5° | 118.6° |
N24 | C25 | C26 | H16 | 118.5° | 118.8° |
N24 | C25 | C26 | N27 | 2.8° | 0.1° |
N24 | C25 | C26 | O28 | 177.1° | 180.0° |
N24 | C25 | H15 | H16 | 124.3° | 122.7° |
N13 | C23 | N27 | C26 | 178.7° | 179.9° |
N13 | C23 | N27 | C29 | 0.1° | 0.1° |
C23 | N27 | C26 | C25 | 1.9° | 0.0° |
C23 | N27 | C26 | C29 | 178.8° | 180.0° |
C23 | N27 | C26 | O28 | 178.0° | 180.0° |
C23 | N27 | C29 | H17 | 180.0° | 90.0° |
C23 | N27 | C29 | H18 | 60.0° | 150.0° |
C23 | N27 | C29 | H19 | 60.0° | 30.0° |
C25 | C26 | N27 | O28 | 179.9° | 180.0° |
C25 | C26 | N27 | C29 | 179.3° | 180.0° |
C26 | C25 | H15 | H16 | 124.3° | 122.6° |
N27 | C26 | C25 | H15 | 115.7° | 118.7° |
N27 | C26 | C25 | H16 | 121.3° | 118.7° |
C26 | N27 | C29 | H17 | 1.4° | 90.1° |
C26 | N27 | C29 | H18 | 118.6° | 30.0° |
C26 | N27 | C29 | H19 | 121.4° | 150.0° |
C29 | N27 | C26 | O28 | 0.8° | 0.0° |
N27 | C29 | H17 | H18 | 120.0° | 120.0° |
N27 | C29 | H17 | H19 | 120.0° | 119.9° |
N27 | C29 | H18 | H19 | 120.0° | 120.0° |
O28 | C26 | C25 | H15 | 64.4° | 61.4° |
O28 | C26 | C25 | H16 | 58.6° | 61.2° |
H2 | C4 | C5 | H3 | 1.2° | 0.1° |
H6 | C17 | C18 | H8 | 55.5° | 59.1° |
H7 | C17 | C18 | H8 | 64.0° | 61.0° |
H8 | C18 | C19 | H9 | 54.3° | 62.5° |
H8 | C18 | C19 | H10 | 65.2° | 57.7° |
H8 | C18 | N22 | H20 | 57.4° | 51.7° |
H8 | C18 | N22 | H21 | 62.6° | 175.7° |
H9 | C19 | C20 | H11 | 171.1° | 57.6° |
H9 | C19 | C20 | H12 | 51.9° | 62.6° |
H10 | C19 | C20 | H11 | 51.7° | 177.8° |
H10 | C19 | C20 | H12 | 67.5° | 57.7° |
H11 | C20 | C21 | H13 | 50.0° | 59.2° |
H11 | C20 | C21 | H14 | 169.9° | 179.2° |
H12 | C20 | C21 | H13 | 69.2° | 60.9° |
H12 | C20 | C21 | H14 | 50.6° | 59.1° |
H17 | C29 | H18 | H19 | 120.0° | 120.0° |