AKQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL19 | C18 | sing | 1.74Å | 1.74Å | |
C20 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
C18 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
N22 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
C16 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
C14 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
C14 | N12 | sing | 1.38Å | 1.35Å | |
N12 | C10 | sing | 1.46Å | 1.45Å | |
C10 | C07 | sing | 1.53Å | 1.53Å | |
C10 | C23 | sing | 1.51Å | 1.50Å | |
C07 | C05 | sing | 1.53Å | 1.55Å | |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | C01 | sing | 1.53Å | 1.53Å | |
C05 | N32 | sing | 1.47Å | 1.48Å | |
C24 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
N40 | C39 | sing | 1.35Å | 1.32Å | |
N32 | C31 | sing | 1.40Å | 1.40Å | |
N32 | C33 | sing | 1.35Å | 1.40Å | |
C31 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
O38 | C33 | doub | 1.21Å | 1.22Å | |
C26 | C39 | sing | 1.48Å | 1.49Å | |
C26 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
C33 | C34 | sing | 1.51Å | 1.51Å | |
C39 | O43 | doub | 1.22Å | 1.24Å | |
C29 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
N12 | H2 | sing | 0.97Å | 1.00Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C07 | H9 | sing | 1.09Å | 1.10Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C27 | H12 | sing | 1.08Å | 1.08Å | |
C29 | H13 | sing | 1.08Å | 1.08Å | |
C34 | H14 | sing | 1.09Å | 1.10Å | |
C34 | H15 | sing | 1.09Å | 1.10Å | |
C34 | H16 | sing | 1.09Å | 1.10Å | |
N40 | H17 | sing | 0.97Å | 1.00Å | |
N40 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL19 | C18 | C20 | 121.2° | 120.7° |
CL19 | C18 | C16 | 120.8° | 120.7° |
C18 | C20 | N22 | 122.1° | 119.1° |
C20 | C18 | C16 | 118.0° | 118.6° |
C18 | C20 | H3 | 118.9° | 120.4° |
C20 | N22 | C14 | 115.7° | 120.8° |
N22 | C20 | H3 | 118.9° | 120.4° |
C18 | C16 | N15 | 121.7° | 119.2° |
C18 | C16 | H11 | 119.1° | 120.4° |
N22 | C14 | N15 | 126.1° | 121.6° |
N22 | C14 | N12 | 117.8° | 119.2° |
C16 | N15 | C14 | 116.3° | 120.8° |
N15 | C16 | H11 | 119.1° | 120.4° |
N15 | C14 | N12 | 116.1° | 119.2° |
C14 | N12 | C10 | 120.1° | 120.0° |
C14 | N12 | H2 | 106.7° | 119.9° |
N12 | C10 | C07 | 112.1° | 109.3° |
N12 | C10 | C23 | 111.1° | 109.3° |
N12 | C10 | H1 | 108.3° | 109.1° |
C10 | N12 | H2 | 106.7° | 120.1° |
C07 | C10 | C23 | 110.0° | 110.5° |
C10 | C07 | C05 | 114.3° | 108.8° |
C07 | C10 | H1 | 107.4° | 109.3° |
C10 | C07 | H9 | 108.2° | 109.6° |
C10 | C07 | H10 | 108.2° | 109.6° |
C10 | C23 | C24 | 121.5° | 118.8° |
C10 | C23 | C31 | 118.0° | 121.5° |
C23 | C10 | H1 | 107.8° | 109.3° |
C07 | C05 | C01 | 114.0° | 109.8° |
C07 | C05 | N32 | 112.4° | 107.8° |
C07 | C05 | H8 | 105.9° | 109.8° |
C05 | C07 | H9 | 108.2° | 109.6° |
C05 | C07 | H10 | 108.3° | 109.6° |
C24 | C23 | C31 | 120.5° | 119.7° |
C23 | C24 | C26 | 120.8° | 120.2° |
C23 | C24 | H4 | 119.6° | 119.9° |
C23 | C31 | N32 | 117.9° | 120.8° |
C23 | C31 | C29 | 118.3° | 120.2° |
C01 | C05 | N32 | 111.0° | 109.8° |
C05 | C01 | H5 | 109.5° | 109.5° |
C05 | C01 | H6 | 109.5° | 109.4° |
C05 | C01 | H7 | 109.5° | 109.4° |
C01 | C05 | H8 | 106.2° | 109.8° |
C05 | N32 | C31 | 117.9° | 118.9° |
C05 | N32 | C33 | 117.5° | 120.5° |
N32 | C05 | H8 | 106.7° | 109.8° |
C24 | C26 | C39 | 123.6° | 120.1° |
C24 | C26 | C27 | 118.8° | 119.8° |
C26 | C24 | H4 | 119.6° | 119.9° |
N40 | C39 | C26 | 118.1° | 120.0° |
N40 | C39 | O43 | 122.6° | 120.0° |
C39 | N40 | H17 | 120.0° | 120.0° |
C39 | N40 | H18 | 120.0° | 120.0° |
C31 | N32 | C33 | 124.3° | 120.6° |
N32 | C31 | C29 | 123.8° | 119.0° |
N32 | C33 | O38 | 118.1° | 120.0° |
N32 | C33 | C34 | 119.5° | 120.1° |
C31 | C29 | C27 | 121.3° | 120.2° |
C31 | C29 | H13 | 119.3° | 119.9° |
O38 | C33 | C34 | 122.4° | 119.9° |
C39 | C26 | C27 | 117.5° | 120.1° |
C26 | C39 | O43 | 119.3° | 120.0° |
C26 | C27 | C29 | 120.2° | 119.8° |
C26 | C27 | H12 | 119.9° | 120.2° |
C33 | C34 | H14 | 109.5° | 109.5° |
C33 | C34 | H15 | 109.5° | 109.5° |
C33 | C34 | H16 | 109.5° | 109.4° |
C29 | C27 | H12 | 119.9° | 120.1° |
C27 | C29 | H13 | 119.3° | 119.8° |
H5 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H7 | 109.4° | 109.5° |
H9 | C07 | H10 | 109.5° | 109.7° |
H14 | C34 | H15 | 109.5° | 109.5° |
H14 | C34 | H16 | 109.5° | 109.4° |
H15 | C34 | H16 | 109.5° | 109.5° |
H17 | N40 | H18 | 120.0° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL19 | C18 | C20 | C16 | 179.4° | 180.0° |
CL19 | C18 | C20 | N22 | 179.3° | 180.0° |
CL19 | C18 | C16 | N15 | 179.5° | 180.0° |
CL19 | C18 | C20 | H3 | 0.7° | 0.3° |
CL19 | C18 | C16 | H11 | 0.5° | 0.1° |
C18 | C20 | N22 | H3 | 180.0° | 179.7° |
C18 | C20 | N22 | C14 | 0.1° | 0.0° |
C20 | C18 | C16 | N15 | 0.2° | 0.0° |
C20 | C18 | C16 | H11 | 179.9° | 179.9° |
N22 | C20 | C18 | C16 | 0.1° | 0.0° |
C20 | N22 | C14 | N15 | 0.2° | 0.1° |
C20 | N22 | C14 | N12 | 177.9° | 180.0° |
C18 | C16 | N15 | H11 | 180.0° | 179.9° |
C18 | C16 | N15 | C14 | 0.4° | 0.1° |
C16 | C18 | C20 | H3 | 179.9° | 179.7° |
N22 | C14 | N15 | C16 | 0.4° | 0.1° |
N22 | C14 | N15 | N12 | 178.1° | 179.9° |
N22 | C14 | N12 | C10 | 164.3° | 0.1° |
N22 | C14 | N12 | H2 | 74.2° | 179.9° |
C14 | N22 | C20 | H3 | 179.9° | 179.8° |
C16 | N15 | C14 | N12 | 177.7° | 180.0° |
N15 | C14 | N12 | C10 | 17.4° | 180.0° |
N15 | C14 | N12 | H2 | 104.1° | 0.0° |
C14 | N15 | C16 | H11 | 179.6° | 179.9° |
C14 | N12 | C10 | H2 | 121.5° | 180.0° |
C14 | N12 | C10 | C07 | 144.5° | 155.0° |
C14 | N12 | C10 | C23 | 91.9° | 83.9° |
C14 | N12 | C10 | H1 | 26.2° | 35.6° |
N12 | C10 | C07 | C23 | 124.1° | 120.3° |
N12 | C10 | C07 | H1 | 118.9° | 119.4° |
N12 | C10 | C23 | H1 | 118.5° | 119.4° |
N12 | C10 | C07 | C05 | 170.1° | 171.6° |
N12 | C10 | C23 | C24 | 10.0° | 39.1° |
N12 | C10 | C23 | C31 | 167.2° | 140.9° |
N12 | C10 | C07 | H9 | 49.4° | 51.8° |
N12 | C10 | C07 | H10 | 69.1° | 68.6° |
C07 | C10 | C23 | H1 | 116.8° | 120.3° |
C10 | C07 | C05 | H9 | 120.7° | 119.8° |
C10 | C07 | C05 | H10 | 120.7° | 119.8° |
C07 | C10 | C23 | C24 | 134.7° | 159.4° |
C07 | C10 | C23 | C31 | 42.5° | 20.6° |
C10 | C07 | C05 | C01 | 136.9° | 177.2° |
C10 | C07 | C05 | N32 | 9.4° | 63.3° |
C07 | C10 | N12 | H2 | 94.0° | 25.0° |
C10 | C07 | C05 | H8 | 106.7° | 56.3° |
C10 | C07 | H9 | H10 | 117.8° | 120.4° |
C23 | C10 | C07 | C05 | 46.0° | 51.3° |
C10 | C23 | C24 | C31 | 177.1° | 180.0° |
C10 | C23 | C24 | C26 | 179.0° | 179.8° |
C10 | C23 | C31 | N32 | 1.1° | 0.5° |
C10 | C23 | C31 | C29 | 179.0° | 179.8° |
C23 | C10 | N12 | H2 | 29.5° | 96.0° |
C10 | C23 | C24 | H4 | 1.0° | 0.1° |
C23 | C10 | C07 | H9 | 74.7° | 68.5° |
C23 | C10 | C07 | H10 | 166.7° | 171.1° |
C07 | C05 | C01 | N32 | 128.2° | 118.4° |
C07 | C05 | C01 | H8 | 116.2° | 120.8° |
C07 | C05 | N32 | H8 | 115.7° | 119.6° |
C07 | C05 | N32 | C31 | 36.1° | 44.8° |
C07 | C05 | N32 | C33 | 137.8° | 135.2° |
C05 | C07 | C10 | H1 | 71.0° | 69.0° |
C07 | C05 | C01 | H5 | 180.0° | 64.3° |
C07 | C05 | C01 | H6 | 60.0° | 55.7° |
C07 | C05 | C01 | H7 | 60.0° | 175.7° |
C05 | C07 | H9 | H10 | 117.8° | 120.3° |
C23 | C24 | C26 | H4 | 180.0° | 179.9° |
C24 | C23 | C31 | N32 | 178.3° | 179.5° |
C24 | C23 | C31 | C29 | 1.7° | 0.3° |
C23 | C24 | C26 | C39 | 178.8° | 180.0° |
C23 | C24 | C26 | C27 | 0.9° | 0.1° |
C24 | C23 | C10 | H1 | 108.5° | 80.3° |
C23 | C31 | N32 | C05 | 43.3° | 13.6° |
C31 | C23 | C24 | C26 | 1.8° | 0.2° |
C23 | C31 | N32 | C29 | 180.0° | 179.8° |
C23 | C31 | N32 | C33 | 130.1° | 166.4° |
C23 | C31 | C29 | C27 | 0.7° | 0.2° |
C31 | C23 | C10 | H1 | 74.3° | 99.7° |
C31 | C23 | C24 | H4 | 178.1° | 179.9° |
C23 | C31 | C29 | H13 | 179.2° | 179.8° |
C01 | C05 | N32 | H8 | 115.2° | 120.8° |
C01 | C05 | N32 | C31 | 93.0° | 164.4° |
C01 | C05 | N32 | C33 | 93.1° | 15.6° |
C05 | C01 | H5 | H6 | 120.0° | 120.0° |
C05 | C01 | H5 | H7 | 120.0° | 120.0° |
C05 | C01 | H6 | H7 | 120.0° | 119.9° |
C01 | C05 | C07 | H9 | 16.2° | 63.1° |
C01 | C05 | C07 | H10 | 102.4° | 57.3° |
C05 | N32 | C31 | C33 | 173.4° | 180.0° |
C05 | N32 | C31 | C29 | 136.7° | 166.6° |
C05 | N32 | C33 | O38 | 4.4° | 162.0° |
C05 | N32 | C33 | C34 | 176.4° | 18.1° |
N32 | C05 | C01 | H5 | 51.8° | 54.0° |
N32 | C05 | C01 | H6 | 68.2° | 174.1° |
N32 | C05 | C01 | H7 | 171.8° | 66.0° |
N32 | C05 | C07 | H9 | 111.3° | 56.5° |
N32 | C05 | C07 | H10 | 130.1° | 176.9° |
C24 | C26 | C39 | N40 | 22.4° | 180.0° |
C24 | C26 | C39 | C27 | 179.7° | 179.9° |
C24 | C26 | C39 | O43 | 158.4° | 0.1° |
C24 | C26 | C27 | C29 | 0.1° | 0.1° |
C24 | C26 | C27 | H12 | 179.9° | 180.0° |
N40 | C39 | C26 | O43 | 179.2° | 180.0° |
N40 | C39 | C26 | C27 | 157.9° | 0.1° |
C39 | N40 | H17 | H18 | 180.0° | 179.9° |
C31 | N32 | C33 | O38 | 177.9° | 18.0° |
C31 | N32 | C33 | C34 | 2.9° | 161.9° |
N32 | C31 | C29 | C27 | 179.3° | 179.6° |
C31 | N32 | C05 | H8 | 151.8° | 74.8° |
N32 | C31 | C29 | H13 | 0.7° | 0.5° |
C33 | N32 | C31 | C29 | 49.8° | 13.4° |
N32 | C33 | O38 | C34 | 179.2° | 180.0° |
C33 | N32 | C05 | H8 | 22.2° | 105.2° |
N32 | C33 | C34 | H14 | 179.1° | 52.8° |
N32 | C33 | C34 | H15 | 60.9° | 172.9° |
N32 | C33 | C34 | H16 | 59.1° | 67.1° |
C31 | C29 | C27 | C26 | 0.1° | 0.1° |
C31 | C29 | C27 | H13 | 180.0° | 180.0° |
C31 | C29 | C27 | H12 | 179.8° | 180.0° |
O38 | C33 | C34 | H14 | 0.0° | 127.1° |
O38 | C33 | C34 | H15 | 120.0° | 7.0° |
O38 | C33 | C34 | H16 | 120.0° | 113.0° |
C39 | C26 | C27 | C29 | 179.8° | 180.0° |
C39 | C26 | C24 | H4 | 1.2° | 0.1° |
C39 | C26 | C27 | H12 | 0.2° | 0.1° |
C26 | C39 | N40 | H17 | 179.2° | 0.1° |
C26 | C39 | N40 | H18 | 0.8° | 180.0° |
C27 | C26 | C39 | O43 | 21.3° | 180.0° |
C26 | C27 | C29 | H12 | 180.0° | 179.9° |
C27 | C26 | C24 | H4 | 179.1° | 180.0° |
C26 | C27 | C29 | H13 | 179.9° | 179.9° |
C33 | C34 | H14 | H15 | 120.0° | 120.1° |
C33 | C34 | H14 | H16 | 120.0° | 119.9° |
C33 | C34 | H15 | H16 | 120.0° | 120.0° |
O43 | C39 | N40 | H17 | 0.0° | 180.0° |
O43 | C39 | N40 | H18 | 180.0° | 0.1° |
H1 | C10 | N12 | H2 | 147.7° | 144.5° |
H1 | C10 | C07 | H9 | 168.3° | 171.2° |
H1 | C10 | C07 | H10 | 49.7° | 50.8° |
H5 | C01 | H6 | H7 | 120.0° | 120.0° |
H5 | C01 | C05 | H8 | 63.8° | 174.9° |
H6 | C01 | C05 | H8 | 176.2° | 65.1° |
H7 | C01 | C05 | H8 | 56.3° | 54.9° |
H8 | C05 | C07 | H9 | 132.6° | 176.1° |
H8 | C05 | C07 | H10 | 14.0° | 63.5° |
H12 | C27 | C29 | H13 | 0.1° | 0.0° |
H14 | C34 | H15 | H16 | 120.0° | 120.0° |