EDX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N27 | C25 | doub | 1.30Å | 1.45Å | |
C25 | N26 | sing | 1.38Å | 1.24Å | |
C25 | N24 | sing | 1.38Å | 1.42Å | |
N24 | C23 | sing | 1.47Å | 1.42Å | |
C23 | C22 | sing | 1.53Å | 1.54Å | |
C22 | C21 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
C20 | C08 | sing | 1.53Å | 1.49Å | |
O07 | C06 | doub | 1.21Å | 1.19Å | |
C06 | C08 | sing | 1.51Å | 1.53Å | |
C08 | N09 | sing | 1.47Å | 1.41Å | |
C06 | O1 | sing | 1.34Å | 1.43Å | |
C20 | H1 | sing | 1.09Å | 1.10Å | |
C20 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C23 | H8 | sing | 1.09Å | 1.10Å | |
C23 | H9 | sing | 1.09Å | 1.10Å | |
N09 | H10 | sing | 0.97Å | 1.00Å | |
N24 | H13 | sing | 0.97Å | 1.00Å | |
N26 | H14 | sing | 0.97Å | 1.00Å | |
N26 | H15 | sing | 0.97Å | 1.00Å | |
N27 | H16 | sing | 0.97Å | 1.00Å | |
O1 | H17 | sing | 0.97Å | 0.95Å | |
N09 | C1 | sing | 1.35Å | 65.63Å | |
C1 | O2 | doub | 1.22Å | 0.00Å | |
C1 | O3 | sing | 1.35Å | 0.00Å | |
O3 | C2 | sing | 1.45Å | 0.00Å | |
C2 | C3 | sing | 1.51Å | 0.00Å | |
C3 | C4 | sing | 1.38Å | 0.00Å | Aromatic |
C4 | C5 | doub | 1.38Å | 0.00Å | Aromatic |
C5 | C6 | sing | 1.38Å | 0.00Å | Aromatic |
C6 | C7 | doub | 1.38Å | 0.00Å | Aromatic |
C7 | C8 | sing | 1.38Å | 0.00Å | Aromatic |
C8 | C3 | doub | 1.38Å | 0.00Å | Aromatic |
C2 | H11 | sing | 1.09Å | 0.00Å | |
C2 | H12 | sing | 1.09Å | 0.00Å | |
C4 | H18 | sing | 1.08Å | 0.00Å | |
C5 | H19 | sing | 1.08Å | 0.00Å | |
C6 | H20 | sing | 1.08Å | 0.00Å | |
C7 | H21 | sing | 1.08Å | 0.00Å | |
C8 | H22 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N27 | C25 | N26 | 118.7° | 120.1° |
N27 | C25 | N24 | 130.7° | 120.0° |
C25 | N27 | H16 | 112.0° | 120.0° |
N26 | C25 | N24 | 110.6° | 119.9° |
C25 | N26 | H14 | 120.0° | 120.0° |
C25 | N26 | H15 | 120.0° | 119.9° |
C25 | N24 | C23 | 135.0° | 119.9° |
C25 | N24 | H13 | 112.5° | 120.1° |
N24 | C23 | C22 | 98.8° | 109.4° |
N24 | C23 | H8 | 112.1° | 109.5° |
N24 | C23 | H9 | 112.1° | 109.5° |
C23 | N24 | H13 | 112.5° | 120.0° |
C23 | C22 | C21 | 111.3° | 109.5° |
C23 | C22 | H5 | 109.0° | 109.5° |
C23 | C22 | H6 | 109.0° | 109.5° |
C22 | C23 | H8 | 112.1° | 109.5° |
C22 | C23 | H9 | 112.1° | 109.4° |
C22 | C21 | C20 | 106.3° | 109.5° |
C22 | C21 | H3 | 110.2° | 109.5° |
C22 | C21 | H4 | 110.3° | 109.4° |
C21 | C22 | H5 | 109.0° | 109.5° |
C21 | C22 | H6 | 109.0° | 109.4° |
C21 | C20 | C08 | 115.1° | 109.5° |
C21 | C20 | H1 | 108.0° | 109.4° |
C21 | C20 | H2 | 108.0° | 109.5° |
C20 | C21 | H3 | 110.3° | 109.5° |
C20 | C21 | H4 | 110.3° | 109.5° |
C20 | C08 | C06 | 107.3° | 109.5° |
C20 | C08 | N09 | 107.3° | 109.5° |
C08 | C20 | H1 | 108.0° | 109.5° |
C08 | C20 | H2 | 108.0° | 109.5° |
C20 | C08 | H7 | 111.7° | 109.5° |
O07 | C06 | C08 | 124.7° | 120.0° |
O07 | C06 | O1 | 119.5° | 120.0° |
C06 | C08 | N09 | 106.2° | 109.5° |
C08 | C06 | O1 | 115.8° | 120.0° |
C06 | C08 | H7 | 111.1° | 109.5° |
N09 | C08 | H7 | 112.9° | 109.4° |
C08 | N09 | H10 | 157.1° | 120.0° |
C08 | N09 | C1 | 45.9° | 120.0° |
C06 | O1 | H17 | 109.5° | 117.0° |
H1 | C20 | H2 | 109.5° | 109.5° |
H3 | C21 | H4 | 109.5° | 109.5° |
H5 | C22 | H6 | 109.5° | 109.5° |
H8 | C23 | H9 | 109.5° | 109.5° |
H10 | N09 | C1 | 157.1° | 120.0° |
H14 | N26 | H15 | 120.0° | 120.1° |
N09 | C1 | O2 | 90.0° | 119.9° |
N09 | C1 | O3 | 90.0° | 120.0° |
O2 | C1 | O3 | 90.0° | 120.0° |
C1 | O3 | C2 | 90.0° | 117.0° |
O3 | C2 | C3 | 90.0° | 109.5° |
O3 | C2 | H11 | 90.0° | 109.5° |
O3 | C2 | H12 | 90.0° | 109.5° |
C2 | C3 | C4 | 90.0° | 120.0° |
C2 | C3 | C8 | 90.0° | 120.0° |
C3 | C2 | H11 | 90.0° | 109.5° |
C3 | C2 | H12 | 90.0° | 109.5° |
C3 | C4 | C5 | 90.0° | 120.0° |
C4 | C3 | C8 | 90.0° | 120.0° |
C3 | C4 | H18 | 90.0° | 120.1° |
C4 | C5 | C6 | 90.0° | 120.0° |
C5 | C4 | H18 | 90.0° | 119.9° |
C4 | C5 | H19 | 90.0° | 120.0° |
C5 | C6 | C7 | 90.0° | 120.0° |
C6 | C5 | H19 | 90.0° | 120.0° |
C5 | C6 | H20 | 90.0° | 120.0° |
C6 | C7 | C8 | 90.0° | 120.0° |
C7 | C6 | H20 | 90.0° | 120.0° |
C6 | C7 | H21 | 90.0° | 120.1° |
C7 | C8 | C3 | 90.0° | 120.0° |
C8 | C7 | H21 | 90.0° | 120.0° |
C7 | C8 | H22 | 90.0° | 120.0° |
C3 | C8 | H22 | 90.0° | 120.0° |
H11 | C2 | H12 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N27 | C25 | N26 | N24 | 179.0° | 180.0° |
N27 | C25 | N24 | C23 | 0.3° | 0.0° |
N27 | C25 | N24 | H13 | 179.7° | 180.0° |
N27 | C25 | N26 | H14 | 179.0° | 180.0° |
N27 | C25 | N26 | H15 | 1.0° | 0.0° |
N26 | C25 | N24 | C23 | 178.6° | 180.0° |
N26 | C25 | N24 | H13 | 1.5° | 0.0° |
C25 | N26 | H14 | H15 | 180.0° | 179.9° |
N26 | C25 | N27 | H16 | 178.8° | 180.0° |
C25 | N24 | C23 | H13 | 180.0° | 180.0° |
C25 | N24 | C23 | C22 | 176.9° | 180.0° |
C25 | N24 | C23 | H8 | 58.7° | 60.0° |
C25 | N24 | C23 | H9 | 64.9° | 60.0° |
N24 | C25 | N26 | H14 | 0.0° | 0.0° |
N24 | C25 | N26 | H15 | 180.0° | 180.0° |
N24 | C25 | N27 | H16 | 0.0° | 0.0° |
N24 | C23 | C22 | H8 | 118.2° | 120.0° |
N24 | C23 | C22 | H9 | 118.2° | 120.0° |
N24 | C23 | C22 | C21 | 107.1° | 180.0° |
N24 | C23 | C22 | H5 | 132.6° | 60.0° |
N24 | C23 | C22 | H6 | 13.2° | 60.0° |
N24 | C23 | H8 | H9 | 125.0° | 120.1° |
C23 | C22 | C21 | H5 | 120.3° | 120.0° |
C23 | C22 | C21 | H6 | 120.3° | 120.0° |
C23 | C22 | C21 | C20 | 46.5° | NaN° |
C23 | C22 | C21 | H3 | 166.0° | 60.0° |
C23 | C22 | C21 | H4 | 73.0° | 60.0° |
C23 | C22 | H5 | H6 | 119.2° | 120.0° |
C22 | C23 | H8 | H9 | 125.0° | 120.0° |
C22 | C23 | N24 | H13 | 3.1° | 0.0° |
C22 | C21 | C20 | H3 | 119.5° | 120.0° |
C22 | C21 | C20 | H4 | 119.5° | 119.9° |
C22 | C21 | C20 | C08 | 171.3° | 180.0° |
C22 | C21 | C20 | H1 | 67.9° | 60.0° |
C22 | C21 | C20 | H2 | 50.5° | 60.0° |
C22 | C21 | H3 | H4 | 121.5° | 120.0° |
C21 | C22 | H5 | H6 | 119.2° | 120.0° |
C21 | C22 | C23 | H8 | 11.1° | 60.0° |
C21 | C22 | C23 | H9 | 134.7° | 60.0° |
C21 | C20 | C08 | H1 | 120.8° | 119.9° |
C21 | C20 | C08 | H2 | 120.8° | 120.0° |
C21 | C20 | C08 | C06 | 162.0° | 175.0° |
C21 | C20 | C08 | N09 | 84.1° | 65.0° |
C21 | C20 | H1 | H2 | 117.4° | 120.0° |
C20 | C21 | H3 | H4 | 121.5° | 120.0° |
C20 | C21 | C22 | H5 | 73.8° | 60.0° |
C20 | C21 | C22 | H6 | 166.8° | 60.0° |
C21 | C20 | C08 | H7 | 40.1° | 55.0° |
C20 | C08 | C06 | O07 | 91.4° | 120.0° |
C20 | C08 | C06 | N09 | 114.6° | 120.0° |
C20 | C08 | C06 | H7 | 122.3° | 120.0° |
C20 | C08 | N09 | H7 | 123.4° | 120.0° |
C20 | C08 | C06 | O1 | 90.3° | 60.0° |
C08 | C20 | H1 | H2 | 117.4° | 120.0° |
C08 | C20 | C21 | H3 | 51.8° | 60.0° |
C08 | C20 | C21 | H4 | 69.2° | 60.1° |
C20 | C08 | N09 | H10 | 92.6° | 25.0° |
C20 | C08 | N09 | C1 | 87.4° | 155.0° |
O07 | C06 | C08 | O1 | 178.3° | 180.0° |
O07 | C06 | C08 | N09 | 23.2° | 0.0° |
O07 | C06 | C08 | H7 | 146.3° | 120.0° |
O07 | C06 | O1 | H17 | 0.0° | 0.1° |
C06 | C08 | N09 | H7 | 122.0° | 120.0° |
C06 | C08 | C20 | H1 | 41.2° | 55.1° |
C06 | C08 | C20 | H2 | 77.2° | 65.0° |
C06 | C08 | N09 | H10 | 22.0° | 95.0° |
C08 | C06 | O1 | H17 | 178.4° | 180.0° |
C06 | C08 | N09 | C1 | 158.0° | 85.0° |
N09 | C08 | C06 | O1 | 155.2° | 180.0° |
N09 | C08 | C20 | H1 | 155.0° | 175.0° |
N09 | C08 | C20 | H2 | 36.7° | 55.0° |
C08 | N09 | H10 | C1 | 180.0° | 180.0° |
C08 | N09 | C1 | O2 | 90.0° | 0.0° |
C08 | N09 | C1 | O3 | 90.0° | 180.0° |
O1 | C06 | C08 | H7 | 32.0° | 60.1° |
H1 | C20 | C21 | H3 | 172.6° | 60.0° |
H1 | C20 | C21 | H4 | 51.6° | 180.0° |
H1 | C20 | C08 | H7 | 80.8° | 65.0° |
H2 | C20 | C21 | H3 | 69.0° | 180.0° |
H2 | C20 | C21 | H4 | 170.0° | 60.0° |
H2 | C20 | C08 | H7 | 160.9° | 175.0° |
H3 | C21 | C22 | H5 | 45.7° | NaN° |
H3 | C21 | C22 | H6 | 73.7° | 60.0° |
H4 | C21 | C22 | H5 | 166.7° | 60.0° |
H4 | C21 | C22 | H6 | 47.3° | 180.0° |
H5 | C22 | C23 | H8 | 109.2° | NaN° |
H5 | C22 | C23 | H9 | 14.4° | 60.0° |
H6 | C22 | C23 | H8 | 131.4° | 60.0° |
H6 | C22 | C23 | H9 | 105.0° | 180.0° |
H7 | C08 | N09 | H10 | 143.9° | 145.0° |
H7 | C08 | N09 | C1 | 36.1° | 35.0° |
H8 | C23 | N24 | H13 | 121.3° | 120.0° |
H9 | C23 | N24 | H13 | 115.2° | 119.9° |
H10 | N09 | C1 | O2 | 90.0° | 180.0° |
H10 | N09 | C1 | O3 | 90.0° | 0.1° |
N09 | C1 | O2 | O3 | 90.0° | 180.0° |
N09 | C1 | O3 | C2 | 90.0° | 180.0° |
O2 | C1 | O3 | C2 | 90.0° | 0.1° |
C1 | O3 | C2 | C3 | 90.0° | 180.0° |
C1 | O3 | C2 | H11 | 90.0° | 60.0° |
C1 | O3 | C2 | H12 | 90.0° | 60.0° |
O3 | C2 | C3 | H11 | 90.0° | 120.0° |
O3 | C2 | C3 | H12 | 90.0° | 120.0° |
O3 | C2 | C3 | C4 | 90.0° | 90.0° |
O3 | C2 | C3 | C8 | 90.0° | 90.2° |
O3 | C2 | H11 | H12 | 90.0° | 120.0° |
C2 | C3 | C4 | C8 | 90.0° | 179.8° |
C2 | C3 | C4 | C5 | 90.0° | 180.0° |
C2 | C3 | C8 | C7 | 90.0° | 179.8° |
C3 | C2 | H11 | H12 | 90.0° | 120.0° |
C2 | C3 | C4 | H18 | 90.0° | 0.1° |
C2 | C3 | C8 | H22 | 90.0° | 0.2° |
C3 | C4 | C5 | H18 | 90.0° | 179.9° |
C3 | C4 | C5 | C6 | 90.0° | 0.0° |
C4 | C3 | C8 | C7 | 90.0° | 0.4° |
C4 | C3 | C2 | H11 | 90.0° | 30.0° |
C4 | C3 | C2 | H12 | 90.0° | 150.0° |
C3 | C4 | C5 | H19 | 90.0° | 180.0° |
C4 | C3 | C8 | H22 | 90.0° | 180.0° |
C4 | C5 | C6 | H19 | 90.0° | 179.9° |
C4 | C5 | C6 | C7 | 90.0° | 0.0° |
C5 | C4 | C3 | C8 | 90.0° | 0.2° |
C4 | C5 | C6 | H20 | 90.0° | 179.9° |
C5 | C6 | C7 | H20 | 90.0° | 180.0° |
C5 | C6 | C7 | C8 | 90.0° | 0.2° |
C6 | C5 | C4 | H18 | 90.0° | 180.0° |
C5 | C6 | C7 | H21 | 90.0° | 180.0° |
C6 | C7 | C8 | H21 | 90.0° | 179.8° |
C6 | C7 | C8 | C3 | 90.0° | 0.4° |
C7 | C6 | C5 | H19 | 90.0° | 180.0° |
C6 | C7 | C8 | H22 | 90.0° | 180.0° |
C7 | C8 | C3 | H22 | 90.0° | 179.5° |
C8 | C7 | C6 | H20 | 90.0° | 179.8° |
C8 | C3 | C2 | H11 | 90.0° | 149.8° |
C8 | C3 | C2 | H12 | 90.0° | 29.8° |
C8 | C3 | C4 | H18 | 90.0° | 179.7° |
C3 | C8 | C7 | H21 | 90.0° | 179.7° |
H18 | C4 | C5 | H19 | 90.0° | 0.1° |
H19 | C5 | C6 | H20 | 90.0° | 0.0° |
H20 | C6 | C7 | H21 | 90.0° | 0.0° |
H21 | C7 | C8 | H22 | 90.0° | 0.2° |