GRK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | O11 | sing | 1.43Å | 1.43Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
O11 | C8 | sing | 1.36Å | 1.37Å | |
C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
N2 | O1 | sing | 1.42Å | 1.39Å | |
N2 | C3 | sing | 1.35Å | 1.33Å | |
C5 | C3 | sing | 1.48Å | 1.50Å | |
C5 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | N13 | sing | 1.40Å | 1.41Å | |
C3 | O4 | doub | 1.22Å | 1.23Å | |
N13 | C14 | sing | 1.35Å | 1.35Å | |
O15 | C14 | doub | 1.21Å | 1.23Å | |
C14 | C16 | sing | 1.51Å | 1.52Å | |
C16 | C17 | sing | 1.51Å | 1.51Å | |
C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | H1 | sing | 1.08Å | 1.08Å | |
C10 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.09Å | 1.10Å | |
C16 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å | |
C22 | H12 | sing | 1.08Å | 1.08Å | |
C7 | H13 | sing | 1.08Å | 1.08Å | |
N13 | H14 | sing | 0.97Å | 1.00Å | |
N2 | H15 | sing | 0.97Å | 1.00Å | |
O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | O11 | C8 | 117.5° | 117.0° |
O11 | C12 | H3 | 109.5° | 109.5° |
O11 | C12 | H4 | 109.5° | 109.5° |
O11 | C12 | H5 | 109.4° | 109.5° |
C6 | C7 | C8 | 119.4° | 120.2° |
C7 | C6 | C5 | 120.9° | 120.0° |
C7 | C6 | H1 | 119.6° | 120.0° |
C6 | C7 | H13 | 120.3° | 119.9° |
C7 | C8 | O11 | 124.5° | 119.9° |
C7 | C8 | C9 | 120.6° | 120.1° |
C8 | C7 | H13 | 120.3° | 119.9° |
C6 | C5 | C3 | 119.3° | 120.0° |
C6 | C5 | C10 | 119.6° | 119.9° |
C5 | C6 | H1 | 119.5° | 120.0° |
O11 | C8 | C9 | 114.9° | 120.0° |
C8 | C9 | C10 | 119.5° | 120.0° |
C8 | C9 | N13 | 117.3° | 120.0° |
O1 | N2 | C3 | 121.9° | 120.1° |
O1 | N2 | H15 | 119.1° | 120.0° |
N2 | O1 | H16 | 109.5° | 114.0° |
N2 | C3 | C5 | 113.9° | 120.1° |
N2 | C3 | O4 | 124.3° | 120.0° |
C3 | N2 | H15 | 119.0° | 119.9° |
C3 | C5 | C10 | 121.0° | 120.1° |
C5 | C3 | O4 | 121.7° | 120.0° |
C5 | C10 | C9 | 120.0° | 119.8° |
C5 | C10 | H2 | 120.0° | 120.1° |
C10 | C9 | N13 | 123.2° | 120.0° |
C9 | C10 | H2 | 120.0° | 120.1° |
C9 | N13 | C14 | 128.3° | 120.0° |
C9 | N13 | H14 | 115.8° | 120.0° |
N13 | C14 | O15 | 123.7° | 120.0° |
N13 | C14 | C16 | 114.5° | 120.0° |
C14 | N13 | H14 | 115.8° | 120.0° |
O15 | C14 | C16 | 121.8° | 120.0° |
C14 | C16 | C17 | 113.1° | 109.5° |
C14 | C16 | H6 | 108.5° | 109.5° |
C14 | C16 | H7 | 108.5° | 109.5° |
C16 | C17 | C18 | 120.7° | 120.0° |
C16 | C17 | C22 | 120.9° | 120.0° |
C17 | C16 | H6 | 108.5° | 109.5° |
C17 | C16 | H7 | 108.6° | 109.5° |
C17 | C18 | C19 | 120.8° | 120.0° |
C18 | C17 | C22 | 118.4° | 119.9° |
C17 | C18 | H8 | 119.6° | 119.9° |
C18 | C19 | C20 | 120.2° | 120.0° |
C19 | C18 | H8 | 119.6° | 120.0° |
C18 | C19 | H9 | 119.9° | 120.1° |
C17 | C22 | C21 | 120.7° | 120.0° |
C17 | C22 | H12 | 119.7° | 120.0° |
C19 | C20 | C21 | 119.6° | 120.0° |
C20 | C19 | H9 | 119.9° | 119.9° |
C19 | C20 | H10 | 120.2° | 120.0° |
C22 | C21 | C20 | 120.3° | 120.0° |
C22 | C21 | H11 | 119.8° | 120.0° |
C21 | C22 | H12 | 119.6° | 120.0° |
C21 | C20 | H10 | 120.2° | 120.0° |
C20 | C21 | H11 | 119.9° | 120.0° |
H3 | C12 | H4 | 109.5° | 109.4° |
H3 | C12 | H5 | 109.5° | 109.5° |
H4 | C12 | H5 | 109.5° | 109.5° |
H6 | C16 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | O11 | C8 | C7 | 0.1° | 0.2° |
C12 | O11 | C8 | C9 | 178.5° | 180.0° |
O11 | C12 | H3 | H4 | 120.0° | 120.0° |
O11 | C12 | H3 | H5 | 120.0° | 120.0° |
O11 | C12 | H4 | H5 | 120.0° | 120.0° |
C6 | C7 | C8 | H13 | 180.0° | 179.9° |
C7 | C6 | C5 | H1 | 180.0° | 179.9° |
C6 | C7 | C8 | O11 | 177.4° | 179.7° |
C6 | C7 | C8 | C9 | 0.8° | 0.1° |
C7 | C6 | C5 | C3 | 173.4° | 179.9° |
C7 | C6 | C5 | C10 | 1.8° | 0.1° |
C8 | C7 | C6 | C5 | 0.6° | 0.1° |
C7 | C8 | O11 | C9 | 178.4° | 179.8° |
C7 | C8 | C9 | C10 | 1.0° | 0.1° |
C7 | C8 | C9 | N13 | 179.2° | 180.0° |
C8 | C7 | C6 | H1 | 179.5° | 180.0° |
C6 | C5 | C3 | N2 | 14.1° | 0.0° |
C6 | C5 | C3 | C10 | 175.1° | 180.0° |
C6 | C5 | C10 | C9 | 1.6° | 0.1° |
C6 | C5 | C3 | O4 | 168.3° | 180.0° |
C6 | C5 | C10 | H2 | 178.4° | 180.0° |
C5 | C6 | C7 | H13 | 179.4° | 180.0° |
O11 | C8 | C9 | C10 | 177.4° | 179.7° |
O11 | C8 | C9 | N13 | 0.8° | 0.2° |
C8 | O11 | C12 | H3 | 180.0° | 59.9° |
C8 | O11 | C12 | H4 | 60.0° | 60.0° |
C8 | O11 | C12 | H5 | 60.0° | 180.0° |
O11 | C8 | C7 | H13 | 2.5° | 0.2° |
C8 | C9 | C10 | C5 | 0.2° | 0.1° |
C8 | C9 | C10 | N13 | 178.1° | 179.9° |
C8 | C9 | N13 | C14 | 121.5° | 145.2° |
C8 | C9 | C10 | H2 | 179.8° | 180.0° |
C9 | C8 | C7 | H13 | 179.2° | 180.0° |
C8 | C9 | N13 | H14 | 58.5° | 34.7° |
O1 | N2 | C3 | H15 | 180.0° | 180.0° |
O1 | N2 | C3 | C5 | 169.9° | 180.0° |
O1 | N2 | C3 | O4 | 7.6° | 0.0° |
N2 | C3 | C5 | O4 | 177.6° | 180.0° |
N2 | C3 | C5 | C10 | 161.0° | 180.0° |
C3 | N2 | O1 | H16 | 3.4° | 180.0° |
C3 | C5 | C10 | C9 | 173.5° | 179.9° |
C3 | C5 | C6 | H1 | 6.6° | 0.0° |
C3 | C5 | C10 | H2 | 6.5° | 0.0° |
C5 | C3 | N2 | H15 | 10.2° | 0.0° |
C5 | C10 | C9 | H2 | 180.0° | 179.9° |
C5 | C10 | C9 | N13 | 177.9° | 180.0° |
C10 | C5 | C3 | O4 | 16.6° | 0.0° |
C10 | C5 | C6 | H1 | 178.2° | 180.0° |
C10 | C9 | N13 | C14 | 60.3° | 34.7° |
C10 | C9 | N13 | H14 | 119.7° | 145.4° |
C9 | N13 | C14 | H14 | 180.0° | 179.9° |
C9 | N13 | C14 | O15 | 6.0° | 4.5° |
C9 | N13 | C14 | C16 | 173.1° | 175.5° |
N13 | C9 | C10 | H2 | 2.1° | 0.1° |
O4 | C3 | N2 | H15 | 172.3° | 180.0° |
N13 | C14 | O15 | C16 | 179.0° | 179.9° |
N13 | C14 | C16 | C17 | 172.8° | 180.0° |
N13 | C14 | C16 | H6 | 66.7° | 60.0° |
N13 | C14 | C16 | H7 | 52.2° | 60.0° |
O15 | C14 | C16 | C17 | 6.3° | 0.0° |
O15 | C14 | C16 | H6 | 114.2° | 120.0° |
O15 | C14 | C16 | H7 | 126.9° | 120.0° |
O15 | C14 | N13 | H14 | 174.0° | 175.5° |
C14 | C16 | C17 | H6 | 120.5° | 120.0° |
C14 | C16 | C17 | H7 | 120.5° | 120.0° |
C14 | C16 | C17 | C18 | 108.3° | 89.7° |
C14 | C16 | C17 | C22 | 70.4° | 90.0° |
C14 | C16 | H6 | H7 | 118.3° | 120.0° |
C16 | C14 | N13 | H14 | 6.9° | 4.4° |
C16 | C17 | C18 | C22 | 178.7° | 179.7° |
C16 | C17 | C18 | C19 | 178.1° | 180.0° |
C16 | C17 | C22 | C21 | 178.1° | 179.8° |
C17 | C16 | H6 | H7 | 118.4° | 120.0° |
C16 | C17 | C18 | H8 | 1.9° | 0.1° |
C16 | C17 | C22 | H12 | 1.9° | 0.0° |
C17 | C18 | C19 | H8 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.1° | 0.0° |
C18 | C17 | C22 | C21 | 0.6° | 0.5° |
C18 | C17 | C16 | H6 | 12.3° | 150.3° |
C18 | C17 | C16 | H7 | 131.2° | 30.3° |
C17 | C18 | C19 | H9 | 179.9° | 179.9° |
C18 | C17 | C22 | H12 | 179.4° | 179.7° |
C19 | C18 | C17 | C22 | 0.5° | 0.3° |
C18 | C19 | C20 | H9 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.3° | 0.0° |
C18 | C19 | C20 | H10 | 179.7° | 180.0° |
C17 | C22 | C21 | H12 | 180.0° | 179.7° |
C17 | C22 | C21 | C20 | 0.2° | 0.5° |
C22 | C17 | C16 | H6 | 169.1° | 30.0° |
C22 | C17 | C16 | H7 | 50.2° | 150.0° |
C22 | C17 | C18 | H8 | 179.4° | 179.8° |
C17 | C22 | C21 | H11 | 179.8° | 179.7° |
C19 | C20 | C21 | C22 | 0.2° | 0.2° |
C19 | C20 | C21 | H10 | 180.0° | 180.0° |
C20 | C19 | C18 | H8 | 179.9° | 180.0° |
C19 | C20 | C21 | H11 | 179.8° | 180.0° |
C22 | C21 | C20 | H11 | 180.0° | 179.8° |
C22 | C21 | C20 | H10 | 179.8° | 179.8° |
C21 | C20 | C19 | H9 | 179.7° | 180.0° |
C20 | C21 | C22 | H12 | 179.8° | 179.8° |
H1 | C6 | C7 | H13 | 0.6° | 0.1° |
H3 | C12 | H4 | H5 | 120.0° | 120.0° |
H8 | C18 | C19 | H9 | 0.1° | 0.0° |
H9 | C19 | C20 | H10 | 0.3° | 0.0° |
H10 | C20 | C21 | H11 | 0.2° | 0.0° |
H11 | C21 | C22 | H12 | 0.2° | 0.0° |
H15 | N2 | O1 | H16 | 176.6° | 0.0° |