EWX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C5 | sing | 1.43Å | 1.43Å | |
O1 | C3 | sing | 1.36Å | 1.40Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
C3 | N | sing | 1.32Å | 1.36Å | Aromatic |
O2 | C6 | sing | 1.43Å | 1.44Å | |
O2 | C7 | sing | 1.43Å | 1.44Å | |
C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
N4 | C2 | sing | 1.39Å | 1.35Å | |
C12 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
C2 | C | doub | 1.39Å | 1.45Å | Aromatic |
N | C1 | doub | 1.33Å | 1.36Å | Aromatic |
C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
N5 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
C | C1 | sing | 1.40Å | 1.48Å | Aromatic |
C | N2 | sing | 1.39Å | 1.35Å | |
C1 | N3 | sing | 1.38Å | 1.35Å | |
C9 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.50Å | |
N2 | C4 | sing | 1.35Å | 1.35Å | |
N3 | C8 | sing | 1.46Å | 1.46Å | |
N3 | C4 | sing | 1.35Å | 1.37Å | |
C4 | O | doub | 1.22Å | 1.38Å | |
N2 | H1 | sing | 0.97Å | 1.00Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
N4 | H8 | sing | 0.97Å | 1.00Å | |
N4 | H9 | sing | 0.97Å | 1.00Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C6 | H13 | sing | 1.09Å | 1.10Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H15 | sing | 1.09Å | 1.10Å | |
C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | O1 | C3 | 123.8° | 117.0° |
O1 | C5 | C6 | 105.1° | 109.5° |
O1 | C5 | H10 | 110.6° | 109.5° |
O1 | C5 | H11 | 110.5° | 109.5° |
O1 | C3 | N1 | 117.6° | 118.9° |
O1 | C3 | N | 121.7° | 118.9° |
C5 | C6 | O2 | 110.6° | 109.5° |
C6 | C5 | H10 | 110.5° | 109.4° |
C6 | C5 | H11 | 110.5° | 109.4° |
C5 | C6 | H12 | 109.2° | 109.5° |
C5 | C6 | H13 | 109.2° | 109.4° |
C3 | N1 | C2 | 122.8° | 120.9° |
N1 | C3 | N | 120.7° | 122.1° |
N1 | C2 | N4 | 120.2° | 120.7° |
N1 | C2 | C | 119.8° | 118.7° |
C3 | N | C1 | 121.6° | 120.6° |
C6 | O2 | C7 | 112.8° | 114.0° |
O2 | C6 | H12 | 109.2° | 109.5° |
O2 | C6 | H13 | 109.2° | 109.5° |
O2 | C7 | H14 | 109.5° | 109.5° |
O2 | C7 | H15 | 109.5° | 109.5° |
O2 | C7 | H16 | 109.5° | 109.4° |
C12 | C11 | C10 | 119.8° | 119.2° |
C11 | C12 | N5 | 121.9° | 120.8° |
C11 | C12 | H5 | 119.0° | 119.6° |
C12 | C11 | H6 | 120.1° | 120.4° |
C11 | C10 | C9 | 118.1° | 118.4° |
C10 | C11 | H6 | 120.1° | 120.4° |
C11 | C10 | H7 | 120.9° | 120.8° |
N4 | C2 | C | 119.9° | 120.6° |
C2 | N4 | H8 | 109.5° | 120.0° |
C2 | N4 | H9 | 109.5° | 120.0° |
C12 | N5 | C13 | 118.7° | 121.7° |
N5 | C12 | H5 | 119.0° | 119.6° |
C2 | C | C1 | 115.5° | 118.7° |
C2 | C | N2 | 135.5° | 134.5° |
N | C1 | C | 119.5° | 119.0° |
N | C1 | N3 | 134.5° | 134.1° |
C10 | C9 | C13 | 120.6° | 119.2° |
C10 | C9 | C8 | 119.3° | 120.4° |
C9 | C10 | H7 | 121.0° | 120.8° |
N5 | C13 | C9 | 120.8° | 120.8° |
N5 | C13 | H4 | 119.6° | 119.6° |
C1 | C | N2 | 109.0° | 106.9° |
C | C1 | N3 | 105.9° | 106.8° |
C | N2 | C4 | 104.8° | 108.1° |
C | N2 | H1 | 127.6° | 126.0° |
C1 | N3 | C8 | 125.2° | 125.6° |
C1 | N3 | C4 | 106.0° | 108.6° |
C13 | C9 | C8 | 120.1° | 120.4° |
C9 | C13 | H4 | 119.6° | 119.6° |
C9 | C8 | N3 | 106.7° | 109.5° |
C9 | C8 | H2 | 110.1° | 109.5° |
C9 | C8 | H3 | 110.1° | 109.4° |
N2 | C4 | N3 | 114.2° | 109.6° |
N2 | C4 | O | 121.4° | 125.2° |
C4 | N2 | H1 | 127.6° | 126.0° |
C8 | N3 | C4 | 128.7° | 125.7° |
N3 | C8 | H2 | 110.2° | 109.6° |
N3 | C8 | H3 | 110.2° | 109.5° |
N3 | C4 | O | 124.4° | 125.2° |
H2 | C8 | H3 | 109.5° | 109.4° |
H8 | N4 | H9 | 109.5° | 120.0° |
H10 | C5 | H11 | 109.5° | 109.5° |
H12 | C6 | H13 | 109.5° | 109.5° |
H14 | C7 | H15 | 109.5° | 109.5° |
H14 | C7 | H16 | 109.5° | 109.5° |
H15 | C7 | H16 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C5 | C6 | H10 | 119.3° | 120.0° |
O1 | C5 | C6 | H11 | 119.3° | 120.0° |
C5 | O1 | C3 | N1 | 172.1° | 0.0° |
C5 | O1 | C3 | N | 8.7° | 180.0° |
O1 | C5 | C6 | O2 | 100.3° | 65.0° |
O1 | C5 | H10 | H11 | 122.0° | 120.1° |
O1 | C5 | C6 | H12 | 19.9° | 175.0° |
O1 | C5 | C6 | H13 | 139.6° | 55.0° |
C3 | O1 | C5 | C6 | 65.3° | 180.0° |
O1 | C3 | N1 | N | 179.2° | 180.0° |
O1 | C3 | N1 | C2 | 179.5° | 179.8° |
O1 | C3 | N | C1 | 179.7° | 180.0° |
C3 | O1 | C5 | H10 | 54.0° | 60.0° |
C3 | O1 | C5 | H11 | 175.4° | 60.0° |
C5 | C6 | O2 | H12 | 120.2° | 120.0° |
C5 | C6 | O2 | H13 | 120.2° | 119.9° |
C5 | C6 | O2 | C7 | 153.6° | 180.0° |
C6 | C5 | H10 | H11 | 122.0° | 119.9° |
C5 | C6 | H12 | H13 | 119.5° | 120.0° |
C3 | N1 | C2 | N4 | 179.3° | 180.0° |
C3 | N1 | C2 | C | 0.4° | 0.4° |
N1 | C3 | N | C1 | 1.1° | 0.0° |
C2 | N1 | C3 | N | 0.3° | 0.2° |
N1 | C2 | N4 | C | 178.9° | 179.6° |
N1 | C2 | C | C1 | 0.3° | 0.4° |
N1 | C2 | C | N2 | 178.2° | 179.9° |
N1 | C2 | N4 | H8 | 0.0° | 0.1° |
N1 | C2 | N4 | H9 | 120.0° | 180.0° |
C3 | N | C1 | C | 1.2° | 0.0° |
C3 | N | C1 | N3 | 178.2° | 179.7° |
O2 | C6 | C5 | H10 | 140.4° | 55.0° |
O2 | C6 | C5 | H11 | 19.0° | 175.0° |
O2 | C6 | H12 | H13 | 119.5° | 120.0° |
C6 | O2 | C7 | H14 | 180.0° | 60.0° |
C6 | O2 | C7 | H15 | 60.0° | 60.0° |
C6 | O2 | C7 | H16 | 60.0° | 180.0° |
C7 | O2 | C6 | H12 | 33.5° | 60.0° |
C7 | O2 | C6 | H13 | 86.2° | 60.0° |
O2 | C7 | H14 | H15 | 120.0° | 120.0° |
O2 | C7 | H14 | H16 | 120.0° | 120.0° |
O2 | C7 | H15 | H16 | 120.0° | 119.9° |
C12 | C11 | C10 | H6 | 180.0° | 179.7° |
C11 | C12 | N5 | H5 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 2.4° | 0.5° |
C11 | C12 | N5 | C13 | 1.0° | 0.1° |
C12 | C11 | C10 | H7 | 177.6° | 180.0° |
C10 | C11 | C12 | N5 | 0.7° | 0.3° |
C11 | C10 | C9 | H7 | 180.0° | 179.5° |
C11 | C10 | C9 | C13 | 2.4° | 0.5° |
C11 | C10 | C9 | C8 | 177.8° | 179.7° |
C10 | C11 | C12 | H5 | 179.3° | 179.8° |
N4 | C2 | C | C1 | 179.3° | 180.0° |
N4 | C2 | C | N2 | 0.7° | 0.3° |
C2 | N4 | H8 | H9 | 120.0° | 179.9° |
C12 | N5 | C13 | C9 | 1.0° | 0.1° |
C12 | N5 | C13 | H4 | 179.0° | 180.0° |
N5 | C12 | C11 | H6 | 179.2° | 179.9° |
C2 | C | C1 | N | 0.4° | 0.2° |
C2 | C | C1 | N2 | 178.9° | 179.8° |
C2 | C | C1 | N3 | 179.1° | 180.0° |
C2 | C | N2 | C4 | 178.7° | 179.7° |
C2 | C | N2 | H1 | 1.3° | 0.3° |
C | C2 | N4 | H8 | 178.9° | 179.5° |
C | C2 | N4 | H9 | 61.1° | 0.4° |
N | C1 | C | N3 | 179.5° | 179.8° |
N | C1 | C | N2 | 179.3° | 180.0° |
N | C1 | N3 | C8 | 1.2° | 0.0° |
N | C1 | N3 | C4 | 179.3° | 179.9° |
C10 | C9 | C13 | N5 | 0.7° | 0.3° |
C10 | C9 | C13 | C8 | 179.8° | 179.8° |
C10 | C9 | C8 | N3 | 102.9° | 90.2° |
C10 | C9 | C8 | H2 | 137.5° | 149.7° |
C10 | C9 | C8 | H3 | 16.7° | 29.8° |
C10 | C9 | C13 | H4 | 179.3° | 179.7° |
C9 | C10 | C11 | H6 | 177.6° | 179.7° |
N5 | C13 | C9 | H4 | 180.0° | 180.0° |
N5 | C13 | C9 | C8 | 179.4° | 179.9° |
C13 | N5 | C12 | H5 | 179.0° | 180.0° |
C1 | C | N2 | C4 | 0.1° | 0.0° |
C | C1 | N3 | C8 | 179.4° | 179.8° |
C | C1 | N3 | C4 | 0.2° | 0.3° |
C1 | C | N2 | H1 | 179.9° | 180.0° |
N2 | C | C1 | N3 | 0.2° | 0.2° |
C | N2 | C4 | H1 | 180.0° | 180.0° |
C | N2 | C4 | N3 | 0.0° | 0.2° |
C | N2 | C4 | O | 179.4° | 180.0° |
C1 | N3 | C8 | C9 | 85.4° | 89.9° |
C1 | N3 | C4 | N2 | 0.1° | 0.3° |
C1 | N3 | C8 | C4 | 179.5° | 179.9° |
C1 | N3 | C4 | O | 179.5° | 179.9° |
C1 | N3 | C8 | H2 | 155.1° | 30.1° |
C1 | N3 | C8 | H3 | 34.2° | 150.1° |
C13 | C9 | C8 | N3 | 76.9° | 90.0° |
C13 | C9 | C8 | H2 | 42.6° | 30.1° |
C13 | C9 | C8 | H3 | 163.5° | 150.0° |
C13 | C9 | C10 | H7 | 177.6° | 180.0° |
C9 | C8 | N3 | H2 | 119.5° | 120.0° |
C9 | C8 | N3 | H3 | 119.5° | 120.0° |
C9 | C8 | N3 | C4 | 94.1° | 90.0° |
C9 | C8 | H2 | H3 | 121.3° | 119.9° |
C8 | C9 | C13 | H4 | 0.6° | 0.0° |
C8 | C9 | C10 | H7 | 2.2° | 0.2° |
N2 | C4 | N3 | C8 | 179.5° | 179.8° |
N2 | C4 | N3 | O | 179.4° | 179.8° |
C8 | N3 | C4 | O | 0.0° | 0.0° |
N3 | C8 | H2 | H3 | 121.3° | 120.1° |
N3 | C4 | N2 | H1 | 180.0° | 179.8° |
C4 | N3 | C8 | H2 | 25.4° | 150.0° |
C4 | N3 | C8 | H3 | 146.3° | 30.0° |
O | C4 | N2 | H1 | 0.6° | 0.0° |
H5 | C12 | C11 | H6 | 0.8° | 0.0° |
H6 | C11 | C10 | H7 | 2.4° | 0.2° |
H10 | C5 | C6 | H12 | 99.4° | 65.0° |
H10 | C5 | C6 | H13 | 20.3° | 175.0° |
H11 | C5 | C6 | H12 | 139.2° | 55.0° |
H11 | C5 | C6 | H13 | 101.1° | 65.0° |
H14 | C7 | H15 | H16 | 120.0° | 120.0° |