72Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C13 | sing | 1.51Å | 1.51Å | |
C12 | N10 | sing | 1.46Å | 1.47Å | |
N18 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
N18 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
N6 | C4 | sing | 1.39Å | 1.35Å | |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
N5 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
N5 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C21 | sing | 1.51Å | 1.51Å | |
C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
N10 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
N10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
C4 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | C20 | sing | 1.51Å | 1.51Å | |
C9 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
C15 | CL1 | sing | 1.74Å | 1.74Å | |
C11 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
N2 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
C8 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
C8 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
C1 | CL3 | sing | 1.74Å | 1.73Å | |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
N6 | H5 | sing | 0.97Å | 1.00Å | |
N6 | H6 | sing | 0.97Å | 1.00Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C20 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C12 | N10 | 110.2° | 109.5° |
C12 | C13 | N18 | 114.1° | 119.6° |
C12 | C13 | C14 | 121.8° | 119.6° |
C13 | C12 | H3 | 109.3° | 109.4° |
C13 | C12 | H4 | 109.3° | 109.5° |
C12 | N10 | C9 | 126.9° | 125.0° |
C12 | N10 | C11 | 125.1° | 125.0° |
N10 | C12 | H3 | 109.3° | 109.5° |
N10 | C12 | H4 | 109.3° | 109.5° |
C13 | N18 | C17 | 117.6° | 121.7° |
N18 | C13 | C14 | 124.1° | 120.8° |
N18 | C17 | C16 | 124.7° | 120.8° |
N18 | C17 | H7 | 117.6° | 119.6° |
N6 | C4 | N5 | 117.1° | 118.8° |
N6 | C4 | N2 | 117.3° | 118.8° |
C4 | N6 | H5 | 109.5° | 120.0° |
C4 | N6 | H6 | 109.5° | 120.0° |
C13 | C14 | C21 | 122.4° | 120.4° |
C13 | C14 | C15 | 115.1° | 119.1° |
C4 | N5 | C9 | 113.6° | 120.5° |
N5 | C4 | N2 | 125.6° | 122.4° |
N5 | C9 | N10 | 125.6° | 134.3° |
N5 | C9 | C8 | 126.3° | 118.6° |
C17 | C16 | C15 | 114.9° | 119.1° |
C17 | C16 | C20 | 122.1° | 120.4° |
C16 | C17 | H7 | 117.7° | 119.6° |
C21 | C14 | C15 | 122.5° | 120.4° |
C14 | C21 | H11 | 109.5° | 109.5° |
C14 | C21 | H12 | 109.5° | 109.5° |
C14 | C21 | H13 | 109.5° | 109.5° |
C14 | C15 | C16 | 123.6° | 118.4° |
C14 | C15 | CL1 | 119.4° | 120.8° |
C9 | N10 | C11 | 108.0° | 110.0° |
N10 | C9 | C8 | 108.1° | 107.1° |
N10 | C11 | C7 | 110.3° | 109.9° |
N10 | C11 | H2 | 124.9° | 125.0° |
C4 | N2 | C1 | 116.5° | 121.1° |
C15 | C16 | C20 | 123.0° | 120.4° |
C16 | C15 | CL1 | 117.1° | 120.8° |
C16 | C20 | H8 | 109.5° | 109.5° |
C16 | C20 | H9 | 109.4° | 109.4° |
C16 | C20 | H10 | 109.5° | 109.5° |
C9 | C8 | C7 | 107.1° | 106.2° |
C9 | C8 | C1 | 113.2° | 118.8° |
C11 | C7 | C8 | 106.4° | 106.8° |
C11 | C7 | H1 | 126.8° | 126.6° |
C7 | C11 | H2 | 124.8° | 125.1° |
N2 | C1 | C8 | 124.7° | 118.6° |
N2 | C1 | CL3 | 116.1° | 120.7° |
C7 | C8 | C1 | 139.6° | 135.0° |
C8 | C7 | H1 | 126.8° | 126.6° |
C8 | C1 | CL3 | 119.1° | 120.7° |
H3 | C12 | H4 | 109.5° | 109.5° |
H5 | N6 | H6 | 109.5° | 120.0° |
H8 | C20 | H9 | 109.4° | 109.5° |
H8 | C20 | H10 | 109.5° | 109.5° |
H9 | C20 | H10 | 109.5° | 109.5° |
H11 | C21 | H12 | 109.5° | 109.4° |
H11 | C21 | H13 | 109.5° | 109.5° |
H12 | C21 | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C12 | N10 | H3 | 120.1° | 120.0° |
C13 | C12 | N10 | H4 | 120.1° | 120.0° |
C12 | C13 | N18 | C14 | 179.0° | 179.8° |
C12 | C13 | N18 | C17 | 179.5° | 179.7° |
C12 | C13 | C14 | C21 | 4.2° | 0.0° |
C12 | C13 | C14 | C15 | 179.4° | 180.0° |
C13 | C12 | N10 | C9 | 122.0° | 85.0° |
C13 | C12 | N10 | C11 | 54.6° | 95.0° |
C13 | C12 | H3 | H4 | 119.7° | 120.0° |
N10 | C12 | C13 | N18 | 101.5° | 90.3° |
N10 | C12 | C13 | C14 | 77.4° | 90.0° |
C12 | N10 | C9 | N5 | 5.0° | 0.0° |
C12 | N10 | C9 | C11 | 177.0° | 180.0° |
C12 | N10 | C9 | C8 | 175.6° | 180.0° |
C12 | N10 | C11 | C7 | 176.2° | 180.0° |
C12 | N10 | C11 | H2 | 3.8° | 0.0° |
N10 | C12 | H3 | H4 | 119.7° | 120.0° |
C13 | N18 | C17 | C16 | 1.6° | 0.6° |
N18 | C13 | C14 | C21 | 176.9° | 179.7° |
N18 | C13 | C14 | C15 | 0.5° | 0.3° |
N18 | C13 | C12 | H3 | 138.4° | 29.8° |
N18 | C13 | C12 | H4 | 18.5° | 149.7° |
C13 | N18 | C17 | H7 | 178.4° | 179.7° |
C17 | N18 | C13 | C14 | 1.5° | 0.6° |
N18 | C17 | C16 | H7 | 180.0° | 179.8° |
N18 | C17 | C16 | C15 | 0.7° | 0.3° |
N18 | C17 | C16 | C20 | 179.2° | 179.7° |
N6 | C4 | N5 | N2 | 177.2° | 179.8° |
N6 | C4 | N5 | C9 | 174.3° | 179.7° |
N6 | C4 | N2 | C1 | 174.6° | 179.8° |
C4 | N6 | H5 | H6 | 120.0° | 179.9° |
C13 | C14 | C21 | C15 | 176.1° | 180.0° |
C13 | C14 | C15 | C16 | 0.4° | 0.0° |
C13 | C14 | C15 | CL1 | 179.6° | 180.0° |
C14 | C13 | C12 | H3 | 42.7° | 150.0° |
C14 | C13 | C12 | H4 | 162.5° | 30.0° |
C13 | C14 | C21 | H11 | 92.0° | 90.0° |
C13 | C14 | C21 | H12 | 148.0° | 150.0° |
C13 | C14 | C21 | H13 | 28.1° | 30.0° |
C4 | N5 | C9 | N10 | 179.2° | 180.0° |
C4 | N5 | C9 | C8 | 0.1° | 0.0° |
N5 | C4 | N2 | C1 | 2.5° | 0.0° |
N5 | C4 | N6 | H5 | 0.0° | 179.7° |
N5 | C4 | N6 | H6 | 120.0° | 0.2° |
N5 | C9 | N10 | C8 | 179.4° | 180.0° |
N5 | C9 | N10 | C11 | 178.0° | 180.0° |
C9 | N5 | C4 | N2 | 2.9° | 0.0° |
N5 | C9 | C8 | C7 | 178.0° | 180.0° |
N5 | C9 | C8 | C1 | 2.7° | 0.0° |
C17 | C16 | C15 | C14 | 0.4° | 0.0° |
C17 | C16 | C15 | C20 | 178.5° | 180.0° |
C17 | C16 | C15 | CL1 | 179.7° | 180.0° |
C17 | C16 | C20 | H8 | 89.2° | 90.0° |
C17 | C16 | C20 | H9 | 150.8° | 30.0° |
C17 | C16 | C20 | H10 | 30.8° | 150.0° |
C21 | C14 | C15 | C16 | 175.9° | 180.0° |
C21 | C14 | C15 | CL1 | 4.1° | 0.0° |
C14 | C21 | H11 | H12 | 120.0° | 120.0° |
C14 | C21 | H11 | H13 | 120.0° | 120.0° |
C14 | C21 | H12 | H13 | 120.0° | 120.0° |
C14 | C15 | C16 | CL1 | 180.0° | 180.0° |
C14 | C15 | C16 | C20 | 178.2° | 180.0° |
C15 | C14 | C21 | H11 | 92.0° | 90.0° |
C15 | C14 | C21 | H12 | 28.0° | 30.0° |
C15 | C14 | C21 | H13 | 148.0° | 150.0° |
C9 | N10 | C11 | C7 | 0.9° | 0.0° |
N10 | C9 | C8 | C7 | 1.4° | 0.0° |
N10 | C9 | C8 | C1 | 177.9° | 180.0° |
C9 | N10 | C11 | H2 | 179.1° | 180.0° |
C9 | N10 | C12 | H3 | 1.9° | 35.0° |
C9 | N10 | C12 | H4 | 117.9° | 155.0° |
C11 | N10 | C9 | C8 | 1.4° | 0.0° |
N10 | C11 | C7 | H2 | 180.0° | 180.0° |
N10 | C11 | C7 | C8 | 0.0° | 0.0° |
N10 | C11 | C7 | H1 | 180.0° | 179.9° |
C11 | N10 | C12 | H3 | 174.7° | 145.0° |
C11 | N10 | C12 | H4 | 65.5° | 25.0° |
C4 | N2 | C1 | C8 | 0.9° | 0.0° |
C4 | N2 | C1 | CL3 | 178.3° | 180.0° |
N2 | C4 | N6 | H5 | 177.4° | 0.1° |
N2 | C4 | N6 | H6 | 57.4° | 180.0° |
C15 | C16 | C17 | H7 | 179.3° | 180.0° |
C15 | C16 | C20 | H8 | 89.2° | 90.0° |
C15 | C16 | C20 | H9 | 30.8° | 150.0° |
C15 | C16 | C20 | H10 | 150.8° | 30.0° |
C20 | C16 | C15 | CL1 | 1.8° | 0.0° |
C20 | C16 | C17 | H7 | 0.8° | 0.0° |
C16 | C20 | H8 | H9 | 120.0° | 120.0° |
C16 | C20 | H8 | H10 | 120.0° | 120.0° |
C16 | C20 | H9 | H10 | 120.0° | 119.9° |
C9 | C8 | C7 | C11 | 0.9° | 0.0° |
C9 | C8 | C1 | N2 | 3.2° | 0.0° |
C9 | C8 | C7 | C1 | 179.0° | 180.0° |
C9 | C8 | C1 | CL3 | 176.0° | 180.0° |
C9 | C8 | C7 | H1 | 179.2° | 180.0° |
C11 | C7 | C8 | H1 | 180.0° | 179.9° |
C11 | C7 | C8 | C1 | 178.2° | 180.0° |
N2 | C1 | C8 | C7 | 177.8° | 180.0° |
N2 | C1 | C8 | CL3 | 179.2° | 179.9° |
C7 | C8 | C1 | CL3 | 3.0° | 0.1° |
C8 | C7 | C11 | H2 | 180.0° | 180.0° |
C1 | C8 | C7 | H1 | 1.8° | 0.1° |
H1 | C7 | C11 | H2 | 0.0° | 0.0° |
H8 | C20 | H9 | H10 | 120.0° | 120.1° |
H11 | C21 | H12 | H13 | 120.0° | 120.0° |