07Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C3 | sing | 1.43Å | 1.41Å | |
C5 | C4 | sing | 1.53Å | 1.49Å | |
C5 | O5 | sing | 1.43Å | 1.42Å | |
C4 | C3 | sing | 1.55Å | 1.55Å | |
C4 | O4 | sing | 1.45Å | 1.45Å | |
C3 | C2 | sing | 1.54Å | 1.51Å | |
C2 | O2 | sing | 1.43Å | 1.51Å | |
C2 | C1 | sing | 1.54Å | 1.50Å | |
O4 | C1 | sing | 1.45Å | 1.46Å | |
C1 | O1 | sing | 1.43Å | 1.42Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
O1 | C17 | sing | 1.36Å | 1.34Å | |
C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
O18 | N11 | sing | 1.22Å | 1.44Å | |
C20 | N11 | sing | 1.48Å | 1.32Å | |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
N11 | O17 | doub | 1.22Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | H3 | sing | 0.97Å | 0.95Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
O5 | H8 | sing | 0.97Å | 0.95Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.08Å | 1.08Å | |
O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C3 | C4 | 114.0° | 110.6° |
O3 | C3 | C2 | 106.4° | 110.5° |
O3 | C3 | H4 | 113.0° | 110.4° |
C3 | O3 | H13 | 109.5° | 114.0° |
C4 | C5 | O5 | 107.9° | 109.4° |
C5 | C4 | C3 | 117.1° | 110.4° |
C5 | C4 | O4 | 106.8° | 110.4° |
C5 | C4 | H5 | 110.1° | 110.5° |
C4 | C5 | H6 | 109.9° | 109.5° |
C4 | C5 | H7 | 109.9° | 109.5° |
O5 | C5 | H6 | 109.8° | 109.5° |
O5 | C5 | H7 | 109.9° | 109.5° |
C5 | O5 | H8 | 109.5° | 114.0° |
C3 | C4 | O4 | 102.5° | 104.9° |
C4 | C3 | C2 | 100.3° | 104.1° |
C4 | C3 | H4 | 110.9° | 110.5° |
C3 | C4 | H5 | 109.4° | 110.3° |
C4 | O4 | C1 | 105.7° | 105.2° |
O4 | C4 | H5 | 110.7° | 110.3° |
C3 | C2 | O2 | 113.4° | 110.5° |
C3 | C2 | C1 | 102.3° | 104.1° |
C3 | C2 | H2 | 110.2° | 110.6° |
C2 | C3 | H4 | 111.4° | 110.5° |
O2 | C2 | C1 | 109.9° | 110.5° |
O2 | C2 | H2 | 110.3° | 110.5° |
C2 | O2 | H3 | 109.5° | 114.0° |
C2 | C1 | O4 | 108.7° | 104.9° |
C2 | C1 | O1 | 103.0° | 110.4° |
C2 | C1 | H1 | 109.6° | 110.4° |
C1 | C2 | H2 | 110.4° | 110.5° |
O4 | C1 | O1 | 114.4° | 110.3° |
O4 | C1 | H1 | 110.2° | 110.3° |
C1 | O1 | C17 | 116.2° | 117.0° |
O1 | C1 | H1 | 110.7° | 110.4° |
C19 | C18 | C17 | 118.7° | 119.9° |
C18 | C19 | C20 | 119.3° | 120.1° |
C19 | C18 | H9 | 120.6° | 120.0° |
C18 | C19 | H10 | 120.3° | 119.9° |
C18 | C17 | O1 | 120.0° | 120.0° |
C18 | C17 | C22 | 122.4° | 119.9° |
C17 | C18 | H9 | 120.6° | 120.0° |
O1 | C17 | C22 | 117.6° | 120.1° |
C19 | C20 | N11 | 119.0° | 119.9° |
C19 | C20 | C21 | 121.7° | 120.1° |
C20 | C19 | H10 | 120.4° | 120.0° |
C17 | C22 | C21 | 119.3° | 119.9° |
C17 | C22 | H12 | 120.3° | 120.0° |
O18 | N11 | C20 | 119.0° | 120.0° |
O18 | N11 | O17 | 121.9° | 120.0° |
N11 | C20 | C21 | 119.3° | 119.9° |
C20 | N11 | O17 | 119.1° | 120.0° |
C20 | C21 | C22 | 118.6° | 120.1° |
C20 | C21 | H11 | 120.7° | 120.0° |
C22 | C21 | H11 | 120.7° | 119.9° |
C21 | C22 | H12 | 120.4° | 120.1° |
H6 | C5 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C3 | C4 | C5 | 85.1° | 98.5° |
O3 | C3 | C4 | C2 | 113.3° | 118.7° |
O3 | C3 | C4 | H4 | 128.9° | 122.6° |
O3 | C3 | C4 | O4 | 158.5° | 142.6° |
O3 | C3 | C2 | H4 | 123.6° | 122.6° |
O3 | C3 | C2 | O2 | 85.3° | 122.6° |
O3 | C3 | C2 | C1 | 156.4° | 118.8° |
O3 | C3 | C2 | H2 | 39.0° | 0.1° |
O3 | C3 | C4 | H5 | 41.0° | 23.9° |
C4 | C5 | O5 | H6 | 119.7° | 120.0° |
C4 | C5 | O5 | H7 | 119.8° | 120.0° |
C5 | C4 | C3 | O4 | 116.4° | 118.9° |
C5 | C4 | C3 | H5 | 126.1° | 122.4° |
C5 | C4 | O4 | H5 | 119.8° | 122.3° |
C5 | C4 | C3 | C2 | 161.6° | 142.8° |
C5 | C4 | O4 | C1 | 158.4° | 159.2° |
C5 | C4 | C3 | H4 | 43.8° | 24.2° |
C4 | C5 | H6 | H7 | 120.7° | 120.0° |
C4 | C5 | O5 | H8 | 180.0° | 180.0° |
O5 | C5 | C4 | C3 | 55.4° | 175.0° |
O5 | C5 | C4 | O4 | 58.7° | 69.5° |
O5 | C5 | C4 | H5 | 178.9° | 52.7° |
O5 | C5 | H6 | H7 | 120.8° | 120.0° |
C3 | C4 | O4 | H5 | 116.5° | 118.8° |
C4 | C3 | C2 | H4 | 117.4° | 118.7° |
C4 | C3 | C2 | O2 | 155.7° | 118.6° |
C4 | C3 | C2 | C1 | 37.4° | 0.0° |
C3 | C4 | O4 | C1 | 34.8° | 40.3° |
C4 | C3 | C2 | H2 | 80.0° | 118.7° |
C3 | C4 | C5 | H6 | 64.3° | 65.0° |
C3 | C4 | C5 | H7 | 175.2° | 55.0° |
C4 | C3 | O3 | H13 | 180.0° | 176.2° |
O4 | C4 | C3 | C2 | 45.2° | 23.9° |
C4 | O4 | C1 | C2 | 11.0° | 40.3° |
C4 | O4 | C1 | O1 | 125.5° | 159.3° |
C4 | O4 | C1 | H1 | 109.1° | 78.5° |
O4 | C4 | C3 | H4 | 72.6° | 94.8° |
O4 | C4 | C5 | H6 | 178.4° | 50.5° |
O4 | C4 | C5 | H7 | 61.1° | 170.5° |
C3 | C2 | O2 | C1 | 113.9° | 114.6° |
C3 | C2 | O2 | H2 | 124.2° | 122.7° |
C3 | C2 | C1 | H2 | 117.3° | 118.8° |
C3 | C2 | C1 | O4 | 17.8° | 23.9° |
C3 | C2 | C1 | O1 | 103.9° | 142.8° |
C3 | C2 | C1 | H1 | 138.3° | 94.9° |
C3 | C2 | O2 | H3 | 180.0° | 176.1° |
C2 | C3 | C4 | H5 | 72.3° | 94.8° |
C2 | C3 | O3 | H13 | 70.5° | 61.4° |
O2 | C2 | C1 | H2 | 121.9° | 122.6° |
O2 | C2 | C1 | O4 | 138.6° | 94.7° |
O2 | C2 | C1 | O1 | 16.9° | 24.2° |
O2 | C2 | C1 | H1 | 101.0° | 146.5° |
O2 | C2 | C3 | H4 | 38.3° | 0.0° |
C2 | C1 | O4 | O1 | 114.5° | 118.9° |
C2 | C1 | O4 | H1 | 120.1° | 118.9° |
C2 | C1 | O1 | H1 | 117.0° | 122.3° |
C2 | C1 | O1 | C17 | 123.6° | 171.5° |
C1 | C2 | O2 | H3 | 66.2° | 61.4° |
C1 | C2 | C3 | H4 | 80.0° | 118.6° |
O4 | C1 | O1 | H1 | 125.2° | 122.2° |
O4 | C1 | O1 | C17 | 5.8° | 73.0° |
O4 | C1 | C2 | H2 | 99.5° | 142.7° |
C1 | O4 | C4 | H5 | 81.8° | 78.4° |
C1 | O1 | C17 | C18 | 79.5° | 180.0° |
C1 | O1 | C17 | C22 | 102.1° | 0.1° |
O1 | C1 | C2 | H2 | 138.8° | 98.4° |
C19 | C18 | C17 | H9 | 180.0° | 179.8° |
C19 | C18 | C17 | O1 | 179.8° | 179.9° |
C18 | C19 | C20 | H10 | 180.0° | 179.9° |
C19 | C18 | C17 | C22 | 1.6° | 0.1° |
C18 | C19 | C20 | N11 | 179.4° | 180.0° |
C18 | C19 | C20 | C21 | 0.4° | 0.1° |
C18 | C17 | O1 | C22 | 178.3° | 179.9° |
C17 | C18 | C19 | C20 | 1.2° | 0.0° |
C18 | C17 | C22 | C21 | 1.1° | 0.1° |
C17 | C18 | C19 | H10 | 178.8° | 179.9° |
C18 | C17 | C22 | H12 | 178.9° | 180.0° |
O1 | C17 | C22 | C21 | 179.4° | 180.0° |
C17 | O1 | C1 | H1 | 119.4° | 49.2° |
O1 | C17 | C18 | H9 | 0.2° | 0.2° |
O1 | C17 | C22 | H12 | 0.6° | 0.1° |
C19 | C20 | N11 | O18 | 6.5° | 180.0° |
C19 | C20 | N11 | C21 | 179.7° | 179.9° |
C19 | C20 | C21 | C22 | 0.1° | 0.0° |
C19 | C20 | N11 | O17 | 173.8° | 0.1° |
C20 | C19 | C18 | H9 | 178.8° | 179.8° |
C19 | C20 | C21 | H11 | 179.9° | 180.0° |
C17 | C22 | C21 | C20 | 0.2° | 0.0° |
C17 | C22 | C21 | H12 | 180.0° | 179.9° |
C22 | C17 | C18 | H9 | 178.4° | 179.7° |
C17 | C22 | C21 | H11 | 179.8° | 180.0° |
O18 | N11 | C20 | O17 | 179.7° | 180.0° |
O18 | N11 | C20 | C21 | 173.2° | 0.1° |
N11 | C20 | C21 | C22 | 179.9° | 180.0° |
N11 | C20 | C19 | H10 | 0.6° | 0.1° |
N11 | C20 | C21 | H11 | 0.1° | 0.0° |
C20 | C21 | C22 | H11 | 180.0° | 180.0° |
C21 | C20 | N11 | O17 | 6.4° | 180.0° |
C21 | C20 | C19 | H10 | 179.6° | 180.0° |
C20 | C21 | C22 | H12 | 179.8° | 180.0° |
H1 | C1 | C2 | H2 | 21.0° | 23.9° |
H2 | C2 | O2 | H3 | 55.8° | 61.2° |
H2 | C2 | C3 | H4 | 162.6° | 122.6° |
H4 | C3 | C4 | H5 | 169.9° | 146.5° |
H4 | C3 | O3 | H13 | 52.1° | 61.2° |
H5 | C4 | C5 | H6 | 61.4° | 172.7° |
H5 | C4 | C5 | H7 | 59.1° | 67.3° |
H6 | C5 | O5 | H8 | 60.3° | 60.0° |
H7 | C5 | O5 | H8 | 60.2° | 60.0° |
H9 | C18 | C19 | H10 | 1.2° | 0.3° |
H11 | C21 | C22 | H12 | 0.2° | 0.0° |