Y2G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | O | sing | 1.43Å | 1.39Å | |
O | C1 | sing | 1.43Å | 1.40Å | |
C1 | C2 | sing | 1.53Å | 1.49Å | |
C2 | N | sing | 1.46Å | 1.46Å | |
N | C3 | sing | 1.35Å | 1.35Å | |
O1 | C3 | doub | 1.22Å | 1.23Å | |
C3 | N1 | sing | 1.35Å | 1.37Å | |
N1 | C4 | sing | 1.47Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C5 | N2 | sing | 1.47Å | 1.46Å | |
N2 | C6 | sing | 1.35Å | 1.35Å | |
C6 | O2 | doub | 1.22Å | 1.22Å | |
C7 | C6 | sing | 1.47Å | 1.50Å | |
C7 | C8 | doub | 1.37Å | 1.36Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | C10 | doub | 1.35Å | 1.34Å | Aromatic |
C11 | C10 | sing | 1.51Å | 1.49Å | |
C10 | O3 | sing | 1.34Å | 1.38Å | Aromatic |
O3 | C7 | sing | 1.35Å | 1.37Å | Aromatic |
C12 | N2 | sing | 1.47Å | 1.47Å | |
C13 | C12 | sing | 1.53Å | 1.52Å | |
N1 | C13 | sing | 1.47Å | 1.47Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H11 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H20 | sing | 1.09Å | 1.10Å | |
C13 | H19 | sing | 1.09Å | 1.10Å | |
N | H7 | sing | 0.97Å | 1.00Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C12 | H18 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | O | C1 | 113.7° | 114.0° |
O | C | H | 109.5° | 109.5° |
O | C | H1 | 109.5° | 109.5° |
O | C | H2 | 109.5° | 109.5° |
O | C1 | C2 | 108.4° | 109.5° |
O | C1 | H4 | 109.7° | 109.5° |
O | C1 | H3 | 109.7° | 109.4° |
C1 | C2 | N | 111.2° | 109.5° |
C2 | C1 | H4 | 109.7° | 109.5° |
C2 | C1 | H3 | 109.7° | 109.5° |
C1 | C2 | H6 | 109.0° | 109.5° |
C1 | C2 | H5 | 109.0° | 109.5° |
C2 | N | C3 | 121.3° | 120.0° |
C2 | N | H7 | 119.3° | 120.0° |
N | C2 | H6 | 109.0° | 109.5° |
N | C2 | H5 | 109.1° | 109.4° |
N | C3 | O1 | 122.3° | 120.0° |
N | C3 | N1 | 115.9° | 120.0° |
C3 | N | H7 | 119.4° | 120.0° |
O1 | C3 | N1 | 121.8° | 120.0° |
C3 | N1 | C4 | 120.7° | 120.6° |
C3 | N1 | C13 | 123.8° | 120.6° |
N1 | C4 | C5 | 110.6° | 108.7° |
C4 | N1 | C13 | 112.0° | 118.8° |
N1 | C4 | H8 | 109.2° | 109.7° |
N1 | C4 | H9 | 109.2° | 109.6° |
C4 | C5 | N2 | 109.6° | 108.6° |
C5 | C4 | H8 | 109.2° | 109.6° |
C5 | C4 | H9 | 109.2° | 109.6° |
C4 | C5 | H11 | 109.4° | 109.6° |
C4 | C5 | H10 | 109.4° | 109.6° |
C5 | N2 | C6 | 130.6° | 120.6° |
C5 | N2 | C12 | 109.7° | 118.8° |
N2 | C5 | H11 | 109.4° | 109.6° |
N2 | C5 | H10 | 109.4° | 109.6° |
N2 | C6 | O2 | 121.5° | 120.0° |
N2 | C6 | C7 | 122.1° | 120.0° |
C6 | N2 | C12 | 119.7° | 120.6° |
O2 | C6 | C7 | 116.4° | 119.9° |
C6 | C7 | C8 | 131.3° | 126.0° |
C6 | C7 | O3 | 119.0° | 126.0° |
C7 | C8 | C9 | 107.0° | 106.7° |
C8 | C7 | O3 | 109.5° | 108.0° |
C7 | C8 | H12 | 126.5° | 126.7° |
C8 | C9 | C10 | 107.5° | 107.1° |
C9 | C8 | H12 | 126.5° | 126.6° |
C8 | C9 | H13 | 126.2° | 126.5° |
C9 | C10 | C11 | 134.1° | 125.6° |
C9 | C10 | O3 | 109.8° | 108.8° |
C10 | C9 | H13 | 126.3° | 126.4° |
C11 | C10 | O3 | 116.1° | 125.7° |
C10 | C11 | H16 | 109.5° | 109.5° |
C10 | C11 | H15 | 109.5° | 109.5° |
C10 | C11 | H14 | 109.5° | 109.5° |
C10 | O3 | C7 | 106.3° | 109.4° |
N2 | C12 | C13 | 110.1° | 108.6° |
N2 | C12 | H17 | 109.3° | 109.6° |
N2 | C12 | H18 | 109.3° | 109.6° |
C12 | C13 | N1 | 110.3° | 108.6° |
C12 | C13 | H20 | 109.2° | 109.6° |
C12 | C13 | H19 | 109.3° | 109.6° |
C13 | C12 | H17 | 109.3° | 109.6° |
C13 | C12 | H18 | 109.3° | 109.6° |
N1 | C13 | H20 | 109.3° | 109.6° |
N1 | C13 | H19 | 109.2° | 109.6° |
H8 | C4 | H9 | 109.5° | 109.8° |
H11 | C5 | H10 | 109.5° | 109.7° |
H20 | C13 | H19 | 109.5° | 109.7° |
H | C | H1 | 109.4° | 109.5° |
H | C | H2 | 109.5° | 109.5° |
H1 | C | H2 | 109.5° | 109.4° |
H4 | C1 | H3 | 109.5° | 109.5° |
H16 | C11 | H15 | 109.4° | 109.4° |
H16 | C11 | H14 | 109.5° | 109.4° |
H15 | C11 | H14 | 109.5° | 109.5° |
H17 | C12 | H18 | 109.4° | 109.8° |
H6 | C2 | H5 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | O | C1 | C2 | 170.5° | 180.0° |
O | C | H | H1 | 120.0° | 120.0° |
O | C | H | H2 | 120.0° | 120.0° |
O | C | H1 | H2 | 120.0° | 120.0° |
C | O | C1 | H4 | 50.7° | 60.0° |
C | O | C1 | H3 | 69.6° | 60.0° |
O | C1 | C2 | H4 | 119.8° | 120.0° |
O | C1 | C2 | H3 | 119.8° | 119.9° |
O | C1 | C2 | N | 57.3° | 65.0° |
C1 | O | C | H | 180.0° | 60.0° |
C1 | O | C | H1 | 60.0° | 180.0° |
C1 | O | C | H2 | 60.0° | 60.0° |
O | C1 | H4 | H3 | 120.5° | 120.0° |
O | C1 | C2 | H6 | 63.0° | 55.0° |
O | C1 | C2 | H5 | 177.6° | 175.0° |
C1 | C2 | N | H6 | 120.3° | 120.1° |
C1 | C2 | N | H5 | 120.3° | 120.0° |
C1 | C2 | N | C3 | 80.9° | 180.0° |
C1 | C2 | N | H7 | 99.1° | 0.0° |
C2 | C1 | H4 | H3 | 120.5° | 120.0° |
C1 | C2 | H6 | H5 | 119.2° | 120.0° |
C2 | N | C3 | H7 | 180.0° | 180.0° |
C2 | N | C3 | O1 | 8.2° | 5.2° |
C2 | N | C3 | N1 | 172.1° | 174.8° |
N | C2 | C1 | H4 | 177.1° | 55.0° |
N | C2 | C1 | H3 | 62.5° | 175.0° |
N | C2 | H6 | H5 | 119.2° | 119.9° |
N | C3 | O1 | N1 | 179.7° | 180.0° |
N | C3 | N1 | C4 | 157.4° | 5.3° |
N | C3 | N1 | C13 | 0.3° | 174.4° |
C3 | N | C2 | H6 | 158.8° | 59.9° |
C3 | N | C2 | H5 | 39.3° | 60.0° |
O1 | C3 | N1 | C4 | 22.3° | 174.7° |
O1 | C3 | N1 | C13 | 179.4° | 5.6° |
O1 | C3 | N | H7 | 171.8° | 174.8° |
C3 | N1 | C4 | C13 | 159.6° | 179.7° |
C3 | N1 | C4 | C5 | 145.8° | 124.5° |
C3 | N1 | C13 | C12 | 146.6° | 124.5° |
C3 | N1 | C4 | H8 | 25.6° | 115.7° |
C3 | N1 | C4 | H9 | 94.0° | 4.8° |
C3 | N1 | C13 | H20 | 26.5° | 4.7° |
C3 | N1 | C13 | H19 | 93.2° | 115.8° |
N1 | C3 | N | H7 | 7.9° | 5.1° |
N1 | C4 | C5 | H8 | 120.2° | 119.8° |
N1 | C4 | C5 | H9 | 120.2° | 119.7° |
N1 | C4 | C5 | N2 | 57.2° | 49.4° |
C4 | N1 | C13 | C12 | 54.6° | 55.2° |
N1 | C4 | H8 | H9 | 119.5° | 120.4° |
N1 | C4 | C5 | H11 | 62.8° | 169.2° |
N1 | C4 | C5 | H10 | 177.3° | 70.3° |
C4 | N1 | C13 | H20 | 174.7° | 175.0° |
C4 | N1 | C13 | H19 | 65.6° | 64.5° |
C4 | C5 | N2 | H11 | 120.0° | 119.8° |
C4 | C5 | N2 | H10 | 120.0° | 119.7° |
C4 | C5 | N2 | C6 | 121.1° | 124.8° |
C4 | C5 | N2 | C12 | 60.6° | 55.2° |
C5 | C4 | N1 | C13 | 54.7° | 55.2° |
C5 | C4 | H8 | H9 | 119.5° | 120.4° |
C4 | C5 | H11 | H10 | 119.9° | 120.4° |
C5 | N2 | C6 | C12 | 178.2° | 180.0° |
C5 | N2 | C6 | O2 | 163.1° | 6.5° |
C5 | N2 | C6 | C7 | 18.7° | 173.5° |
C5 | N2 | C12 | C13 | 60.9° | 55.2° |
N2 | C5 | C4 | H8 | 177.4° | 70.4° |
N2 | C5 | C4 | H9 | 62.9° | 169.1° |
N2 | C5 | H11 | H10 | 119.9° | 120.4° |
C5 | N2 | C12 | H17 | 59.2° | 64.5° |
C5 | N2 | C12 | H18 | 179.0° | 174.9° |
N2 | C6 | O2 | C7 | 178.4° | 180.0° |
N2 | C6 | C7 | C8 | 172.6° | 172.6° |
N2 | C6 | C7 | O3 | 12.6° | 7.1° |
C6 | N2 | C12 | C13 | 120.5° | 124.8° |
C6 | N2 | C5 | H11 | 118.9° | 5.0° |
C6 | N2 | C5 | H10 | 1.0° | 115.5° |
C6 | N2 | C12 | H17 | 119.4° | 115.5° |
C6 | N2 | C12 | H18 | 0.4° | 5.1° |
O2 | C6 | C7 | C8 | 9.1° | 7.4° |
O2 | C6 | C7 | O3 | 165.7° | 172.9° |
O2 | C6 | N2 | C12 | 15.1° | 173.5° |
C6 | C7 | C8 | O3 | 175.2° | 179.7° |
C6 | C7 | C8 | C9 | 174.9° | 179.9° |
C6 | C7 | O3 | C10 | 175.8° | 179.9° |
C7 | C6 | N2 | C12 | 163.2° | 6.5° |
C6 | C7 | C8 | H12 | 5.0° | 0.0° |
C7 | C8 | C9 | H12 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.3° | 0.0° |
C8 | C7 | O3 | C10 | 0.1° | 0.4° |
C7 | C8 | C9 | H13 | 179.7° | 180.0° |
C8 | C9 | C10 | H13 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 178.1° | 179.9° |
C8 | C9 | C10 | O3 | 0.2° | 0.3° |
C9 | C8 | C7 | O3 | 0.2° | 0.2° |
C9 | C10 | C11 | O3 | 177.8° | 179.5° |
C9 | C10 | O3 | C7 | 0.1° | 0.4° |
C10 | C9 | C8 | H12 | 179.7° | 179.9° |
C9 | C10 | C11 | H16 | 177.8° | 179.5° |
C9 | C10 | C11 | H15 | 57.8° | 60.5° |
C9 | C10 | C11 | H14 | 62.2° | 59.5° |
C11 | C10 | O3 | C7 | 178.4° | 180.0° |
C10 | C11 | H16 | H15 | 120.0° | 120.0° |
C10 | C11 | H16 | H14 | 120.0° | 120.0° |
C10 | C11 | H15 | H14 | 120.0° | 120.1° |
C11 | C10 | C9 | H13 | 1.9° | 0.2° |
O3 | C10 | C11 | H16 | 0.0° | 0.0° |
O3 | C10 | C11 | H15 | 120.0° | 119.9° |
O3 | C10 | C11 | H14 | 120.0° | 120.0° |
O3 | C10 | C9 | H13 | 179.8° | 179.8° |
O3 | C7 | C8 | H12 | 179.8° | 179.7° |
N2 | C12 | C13 | H17 | 120.1° | 119.8° |
N2 | C12 | C13 | H18 | 120.1° | 119.7° |
N2 | C12 | C13 | N1 | 57.4° | 49.4° |
C12 | N2 | C5 | H11 | 59.4° | 175.0° |
C12 | N2 | C5 | H10 | 179.3° | 64.5° |
N2 | C12 | C13 | H20 | 177.5° | 169.2° |
N2 | C12 | C13 | H19 | 62.8° | 70.3° |
N2 | C12 | H17 | H18 | 119.7° | 120.5° |
C12 | C13 | N1 | H20 | 120.1° | 119.8° |
C12 | C13 | N1 | H19 | 120.1° | 119.7° |
C12 | C13 | H20 | H19 | 119.6° | 120.4° |
C13 | C12 | H17 | H18 | 119.7° | 120.4° |
C13 | N1 | C4 | H8 | 174.9° | 64.6° |
C13 | N1 | C4 | H9 | 65.5° | 174.9° |
N1 | C13 | H20 | H19 | 119.6° | 120.4° |
N1 | C13 | C12 | H17 | 62.8° | 70.4° |
N1 | C13 | C12 | H18 | 177.5° | 169.1° |
H8 | C4 | C5 | H11 | 57.4° | 49.4° |
H8 | C4 | C5 | H10 | 62.6° | 169.9° |
H9 | C4 | C5 | H11 | 177.0° | 71.1° |
H9 | C4 | C5 | H10 | 57.1° | 49.4° |
H12 | C8 | C9 | H13 | 0.3° | 0.1° |
H20 | C13 | C12 | H17 | 57.4° | 49.4° |
H20 | C13 | C12 | H18 | 62.4° | 71.1° |
H19 | C13 | C12 | H17 | 177.1° | 169.9° |
H19 | C13 | C12 | H18 | 57.3° | 49.4° |
H7 | N | C2 | H6 | 21.2° | 120.0° |
H7 | N | C2 | H5 | 140.7° | 120.0° |
H | C | H1 | H2 | 120.0° | 120.0° |
H4 | C1 | C2 | H6 | 56.8° | 175.0° |
H4 | C1 | C2 | H5 | 62.6° | 65.0° |
H3 | C1 | C2 | H6 | 177.2° | 64.9° |
H3 | C1 | C2 | H5 | 57.8° | 55.1° |
H16 | C11 | H15 | H14 | 120.0° | 119.9° |