RQL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | N8 | sing | 1.46Å | 1.46Å | |
N8 | N9 | sing | 1.40Å | 1.37Å | Aromatic |
N8 | C19 | sing | 1.35Å | 1.35Å | Aromatic |
N9 | C21 | doub | 1.31Å | 1.33Å | Aromatic |
C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
C21 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | N7 | sing | 1.41Å | 1.41Å | |
C17 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
C17 | N6 | doub | 1.30Å | 1.31Å | Aromatic |
N7 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
N6 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.40Å | 1.36Å | Aromatic |
C15 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
C16 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
N5 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
C9 | N2 | sing | 1.38Å | 1.35Å | |
C9 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
C10 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
C10 | N4 | sing | 1.39Å | 1.34Å | |
N2 | C8 | sing | 1.46Å | 1.45Å | |
C13 | C12 | sing | 1.53Å | 1.49Å | |
N4 | C11 | sing | 1.47Å | 1.46Å | |
C12 | C11 | sing | 1.53Å | 1.53Å | |
C8 | C7 | sing | 1.51Å | 1.50Å | |
C11 | C14 | sing | 1.53Å | 1.53Å | |
C14 | O1 | sing | 1.43Å | 1.43Å | |
C7 | N10 | doub | 1.30Å | 1.32Å | Aromatic |
C7 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
N10 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
N1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
C1 | CL1 | sing | 1.74Å | 1.73Å | |
C2 | CL2 | sing | 1.74Å | 1.73Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H21 | sing | 1.09Å | 1.10Å | |
C20 | H19 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.08Å | 1.08Å | |
N1 | H3 | sing | 0.97Å | 1.00Å | |
N2 | H6 | sing | 0.97Å | 1.00Å | |
N4 | H7 | 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) |
C20 | N8 | N9 | 119.9° | 126.0° |
C20 | N8 | C19 | 128.2° | 126.0° |
N8 | C20 | H20 | 109.5° | 109.5° |
N8 | C20 | H21 | 109.5° | 109.5° |
N8 | C20 | H19 | 109.5° | 109.5° |
N9 | N8 | C19 | 111.9° | 108.0° |
N8 | N9 | C21 | 103.8° | 108.4° |
N8 | C19 | C18 | 106.7° | 107.6° |
N8 | C19 | H18 | 126.6° | 126.1° |
N9 | C21 | C18 | 111.8° | 108.2° |
N9 | C21 | H22 | 124.1° | 125.9° |
C19 | C18 | C21 | 105.7° | 107.8° |
C19 | C18 | N7 | 128.5° | 126.1° |
C18 | C19 | H18 | 126.6° | 126.2° |
C21 | C18 | N7 | 125.8° | 126.1° |
C18 | C21 | H22 | 124.1° | 125.9° |
C18 | N7 | C17 | 126.7° | 126.3° |
C18 | N7 | C15 | 126.0° | 126.3° |
N7 | C17 | N6 | 111.1° | 110.0° |
C17 | N7 | C15 | 107.0° | 107.4° |
N7 | C17 | H17 | 124.4° | 125.0° |
C17 | N6 | C16 | 106.3° | 109.4° |
N6 | C17 | H17 | 124.5° | 125.0° |
N7 | C15 | C16 | 106.3° | 106.0° |
N7 | C15 | N5 | 128.0° | 134.8° |
N6 | C16 | C15 | 109.1° | 107.2° |
N6 | C16 | C9 | 133.6° | 134.5° |
C16 | C15 | N5 | 125.6° | 119.2° |
C15 | C16 | C9 | 117.3° | 118.3° |
C15 | N5 | C10 | 114.1° | 120.6° |
C16 | C9 | N2 | 122.5° | 120.7° |
C16 | C9 | N3 | 118.3° | 118.5° |
N5 | C10 | N3 | 125.5° | 122.2° |
N5 | C10 | N4 | 115.7° | 118.9° |
N2 | C9 | N3 | 119.2° | 120.7° |
C9 | N2 | C8 | 123.1° | 120.0° |
C9 | N2 | H6 | 105.9° | 119.9° |
C9 | N3 | C10 | 119.2° | 121.2° |
N3 | C10 | N4 | 118.8° | 118.9° |
C10 | N4 | C11 | 126.2° | 120.0° |
C10 | N4 | H7 | 105.1° | 120.0° |
N2 | C8 | C7 | 112.7° | 109.5° |
N2 | C8 | H5 | 108.7° | 109.5° |
N2 | C8 | H4 | 108.6° | 109.5° |
C8 | N2 | H6 | 106.0° | 120.1° |
C13 | C12 | C11 | 113.8° | 109.5° |
C12 | C13 | H11 | 109.5° | 109.5° |
C12 | C13 | H12 | 109.5° | 109.5° |
C12 | C13 | H13 | 109.5° | 109.5° |
C13 | C12 | H10 | 108.3° | 109.5° |
C13 | C12 | H9 | 108.4° | 109.5° |
N4 | C11 | C12 | 108.8° | 109.5° |
N4 | C11 | C14 | 108.8° | 109.5° |
N4 | C11 | H8 | 109.1° | 109.4° |
C11 | N4 | H7 | 105.1° | 120.0° |
C12 | C11 | C14 | 113.6° | 109.5° |
C11 | C12 | H10 | 108.4° | 109.5° |
C11 | C12 | H9 | 108.3° | 109.5° |
C12 | C11 | H8 | 108.3° | 109.5° |
C8 | C7 | N10 | 124.5° | 124.9° |
C8 | C7 | N1 | 122.6° | 124.9° |
C7 | C8 | H5 | 108.6° | 109.4° |
C7 | C8 | H4 | 108.7° | 109.4° |
C11 | C14 | O1 | 113.0° | 109.5° |
C11 | C14 | H14 | 108.6° | 109.5° |
C11 | C14 | H15 | 108.6° | 109.5° |
C14 | C11 | H8 | 108.2° | 109.5° |
O1 | C14 | H14 | 108.6° | 109.4° |
O1 | C14 | H15 | 108.6° | 109.5° |
C14 | O1 | H16 | 109.5° | 114.0° |
N10 | C7 | N1 | 112.9° | 110.2° |
C7 | N10 | C5 | 104.6° | 109.6° |
C7 | N1 | C6 | 107.6° | 107.3° |
C7 | N1 | H3 | 126.2° | 126.4° |
N10 | C5 | C6 | 109.9° | 107.0° |
N10 | C5 | C4 | 130.6° | 133.5° |
N1 | C6 | C5 | 105.0° | 106.0° |
N1 | C6 | C3 | 132.4° | 134.0° |
C6 | N1 | H3 | 126.2° | 126.3° |
C6 | C5 | C4 | 119.6° | 119.5° |
C5 | C6 | C3 | 122.6° | 120.0° |
C5 | C4 | C1 | 118.6° | 119.8° |
C5 | C4 | H2 | 120.7° | 120.2° |
C6 | C3 | C2 | 117.2° | 119.8° |
C6 | C3 | H1 | 121.4° | 120.1° |
C4 | C1 | C2 | 121.2° | 120.4° |
C4 | C1 | CL1 | 118.8° | 119.8° |
C1 | C4 | H2 | 120.7° | 120.0° |
C3 | C2 | C1 | 120.8° | 120.5° |
C3 | C2 | CL2 | 119.4° | 119.8° |
C2 | C3 | H1 | 121.4° | 120.1° |
C2 | C1 | CL1 | 120.0° | 119.8° |
C1 | C2 | CL2 | 119.8° | 119.8° |
H5 | C8 | H4 | 109.5° | 109.5° |
H14 | C14 | H15 | 109.5° | 109.4° |
H11 | C13 | H12 | 109.5° | 109.5° |
H11 | C13 | H13 | 109.5° | 109.5° |
H12 | C13 | H13 | 109.5° | 109.4° |
H10 | C12 | H9 | 109.5° | 109.4° |
H20 | C20 | H21 | 109.5° | 109.5° |
H20 | C20 | H19 | 109.5° | 109.4° |
H21 | C20 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | N8 | N9 | C19 | 179.3° | 180.0° |
C20 | N8 | N9 | C21 | 179.9° | 180.0° |
C20 | N8 | C19 | C18 | 179.0° | 180.0° |
C20 | N8 | C19 | H18 | 1.0° | 0.0° |
N8 | C20 | H20 | H21 | 120.0° | 120.0° |
N8 | C20 | H20 | H19 | 120.0° | 120.0° |
N8 | C20 | H21 | H19 | 120.0° | 120.0° |
N9 | N8 | C19 | C18 | 1.8° | 0.1° |
N8 | N9 | C21 | C18 | 0.5° | 0.0° |
N9 | N8 | C19 | H18 | 178.2° | 179.9° |
N9 | N8 | C20 | H20 | 0.0° | 90.0° |
N9 | N8 | C20 | H21 | 120.0° | 150.0° |
N9 | N8 | C20 | H19 | 120.0° | 30.0° |
N8 | N9 | C21 | H22 | 179.5° | 180.0° |
C19 | N8 | N9 | C21 | 0.8° | 0.0° |
N8 | C19 | C18 | H18 | 180.0° | 180.0° |
N8 | C19 | C18 | C21 | 2.0° | 0.1° |
N8 | C19 | C18 | N7 | 179.9° | 180.0° |
C19 | N8 | C20 | H20 | 179.2° | 90.0° |
C19 | N8 | C20 | H21 | 60.8° | 30.1° |
C19 | N8 | C20 | H19 | 59.2° | 150.0° |
N9 | C21 | C18 | C19 | 1.6° | 0.1° |
N9 | C21 | C18 | H22 | 180.0° | 180.0° |
N9 | C21 | C18 | N7 | 179.8° | 180.0° |
C19 | C18 | C21 | N7 | 178.2° | 180.0° |
C19 | C18 | N7 | C17 | 103.0° | 50.0° |
C19 | C18 | N7 | C15 | 83.2° | 130.0° |
C19 | C18 | C21 | H22 | 178.4° | 180.0° |
C21 | C18 | N7 | C17 | 74.9° | 130.1° |
C21 | C18 | N7 | C15 | 98.9° | 50.0° |
C21 | C18 | C19 | H18 | 178.0° | 179.9° |
C18 | N7 | C17 | C15 | 174.8° | 180.0° |
C18 | N7 | C17 | N6 | 177.1° | 180.0° |
C18 | N7 | C15 | C16 | 177.7° | 180.0° |
C18 | N7 | C15 | N5 | 5.3° | 0.3° |
C18 | N7 | C17 | H17 | 2.9° | 0.0° |
N7 | C18 | C19 | H18 | 0.1° | 0.0° |
N7 | C18 | C21 | H22 | 0.2° | 0.0° |
N7 | C17 | N6 | H17 | 180.0° | 180.0° |
N7 | C17 | N6 | C16 | 0.8° | 0.0° |
C17 | N7 | C15 | C16 | 2.9° | 0.0° |
C17 | N7 | C15 | N5 | 179.9° | 179.7° |
N6 | C17 | N7 | C15 | 2.4° | 0.0° |
C17 | N6 | C16 | C15 | 1.1° | 0.0° |
C17 | N6 | C16 | C9 | 179.8° | 180.0° |
N7 | C15 | C16 | N6 | 2.5° | 0.0° |
N7 | C15 | C16 | N5 | 177.0° | 179.7° |
N7 | C15 | C16 | C9 | 178.2° | 180.0° |
N7 | C15 | N5 | C10 | 177.7° | 179.7° |
C15 | N7 | C17 | H17 | 177.7° | 180.0° |
N6 | C16 | C15 | C9 | 179.3° | 180.0° |
N6 | C16 | C15 | N5 | 179.6° | 179.7° |
N6 | C16 | C9 | N2 | 1.3° | 0.0° |
N6 | C16 | C9 | N3 | 179.8° | 179.5° |
C16 | N6 | C17 | H17 | 179.2° | 180.0° |
C16 | C15 | N5 | C10 | 1.4° | 0.0° |
C15 | C16 | C9 | N2 | 179.6° | 180.0° |
C15 | C16 | C9 | N3 | 0.7° | 0.5° |
N5 | C15 | C16 | C9 | 1.2° | 0.2° |
C15 | N5 | C10 | N3 | 1.2° | 0.0° |
C15 | N5 | C10 | N4 | 179.1° | 179.8° |
C16 | C9 | N2 | N3 | 178.9° | 179.5° |
C16 | C9 | N3 | C10 | 0.6° | 0.4° |
C16 | C9 | N2 | C8 | 164.6° | 180.0° |
C16 | C9 | N2 | H6 | 73.5° | 0.1° |
N5 | C10 | N3 | C9 | 0.9° | 0.2° |
N5 | C10 | N3 | N4 | 177.8° | 179.8° |
N5 | C10 | N4 | C11 | 126.9° | 179.7° |
N5 | C10 | N4 | H7 | 110.8° | 0.3° |
N2 | C9 | N3 | C10 | 179.5° | 180.0° |
C9 | N2 | C8 | H6 | 121.8° | 179.9° |
C9 | N2 | C8 | C7 | 92.6° | 180.0° |
C9 | N2 | C8 | H5 | 146.9° | 60.1° |
C9 | N2 | C8 | H4 | 27.8° | 60.0° |
C9 | N3 | C10 | N4 | 178.7° | 180.0° |
N3 | C9 | N2 | C8 | 14.3° | 0.5° |
N3 | C9 | N2 | H6 | 107.6° | 179.5° |
N3 | C10 | N4 | C11 | 55.0° | 0.0° |
N3 | C10 | N4 | H7 | 67.2° | 180.0° |
C10 | N4 | C11 | H7 | 122.2° | 180.0° |
C10 | N4 | C11 | C12 | 67.8° | 155.0° |
C10 | N4 | C11 | C14 | 168.0° | 85.0° |
C10 | N4 | C11 | H8 | 50.1° | 35.0° |
N2 | C8 | C7 | H5 | 120.5° | 120.0° |
N2 | C8 | C7 | H4 | 120.5° | 120.0° |
N2 | C8 | C7 | N10 | 91.6° | 85.0° |
N2 | C8 | C7 | N1 | 89.3° | 94.9° |
N2 | C8 | H5 | H4 | 118.5° | 120.1° |
C13 | C12 | C11 | N4 | 56.7° | 65.0° |
C13 | C12 | C11 | H10 | 120.6° | 120.0° |
C13 | C12 | C11 | H9 | 120.7° | 120.0° |
C13 | C12 | C11 | C14 | 64.7° | 175.0° |
C12 | C13 | H11 | H12 | 120.0° | 120.0° |
C12 | C13 | H11 | H13 | 120.0° | 120.0° |
C12 | C13 | H12 | H13 | 120.0° | 120.0° |
C13 | C12 | H10 | H9 | 118.0° | 120.0° |
C13 | C12 | C11 | H8 | 175.1° | 55.0° |
N4 | C11 | C12 | C14 | 121.4° | 120.0° |
N4 | C11 | C12 | H8 | 118.4° | 120.0° |
N4 | C11 | C14 | H8 | 118.4° | 119.9° |
N4 | C11 | C14 | O1 | 63.9° | 65.1° |
N4 | C11 | C14 | H14 | 56.6° | 175.0° |
N4 | C11 | C14 | H15 | 175.6° | 55.0° |
N4 | C11 | C12 | H10 | 177.3° | 55.0° |
N4 | C11 | C12 | H9 | 64.0° | 175.0° |
C12 | C11 | C14 | H8 | 120.2° | 120.0° |
C12 | C11 | C14 | O1 | 174.8° | 55.0° |
C12 | C11 | C14 | H14 | 64.7° | 65.0° |
C12 | C11 | C14 | H15 | 54.3° | 175.0° |
C11 | C12 | C13 | H11 | 180.0° | 180.0° |
C11 | C12 | C13 | H12 | 60.0° | 60.0° |
C11 | C12 | C13 | H13 | 60.0° | 60.0° |
C11 | C12 | H10 | H9 | 118.0° | 120.0° |
C12 | C11 | N4 | H7 | 170.0° | 25.0° |
C8 | C7 | N10 | N1 | 179.2° | 179.9° |
C8 | C7 | N10 | C5 | 180.0° | 180.0° |
C8 | C7 | N1 | C6 | 179.8° | 180.0° |
C7 | C8 | H5 | H4 | 118.5° | 119.9° |
C8 | C7 | N1 | H3 | 0.2° | 0.1° |
C7 | C8 | N2 | H6 | 29.2° | 0.0° |
C11 | C14 | O1 | H14 | 120.5° | 120.0° |
C11 | C14 | O1 | H15 | 120.5° | 120.1° |
C11 | C14 | H14 | H15 | 118.4° | 120.1° |
C14 | C11 | C12 | H10 | 55.9° | 65.0° |
C14 | C11 | C12 | H9 | 174.7° | 55.0° |
C14 | C11 | N4 | H7 | 45.8° | 95.0° |
C11 | C14 | O1 | H16 | 180.0° | 180.0° |
O1 | C14 | H14 | H15 | 118.4° | 120.0° |
O1 | C14 | C11 | H8 | 54.5° | 175.0° |
N10 | C7 | N1 | C6 | 1.0° | 0.0° |
C7 | N10 | C5 | C6 | 0.4° | 0.0° |
C7 | N10 | C5 | C4 | 179.6° | 179.7° |
N10 | C7 | C8 | H5 | 28.9° | 35.1° |
N10 | C7 | C8 | H4 | 147.9° | 155.0° |
N10 | C7 | N1 | H3 | 179.0° | 180.0° |
N1 | C7 | N10 | C5 | 0.8° | 0.1° |
C7 | N1 | C6 | H3 | 180.0° | 179.9° |
C7 | N1 | C6 | C5 | 0.6° | 0.0° |
C7 | N1 | C6 | C3 | 179.7° | 180.0° |
N1 | C7 | C8 | H5 | 150.3° | 145.0° |
N1 | C7 | C8 | H4 | 31.2° | 25.1° |
N10 | C5 | C6 | N1 | 0.2° | 0.0° |
N10 | C5 | C6 | C4 | 180.0° | 179.7° |
N10 | C5 | C6 | C3 | 179.9° | 179.9° |
N10 | C5 | C4 | C1 | 180.0° | 179.8° |
N10 | C5 | C4 | H2 | 0.0° | 0.2° |
N1 | C6 | C5 | C3 | 179.7° | 180.0° |
N1 | C6 | C5 | C4 | 179.9° | 179.7° |
N1 | C6 | C3 | C2 | 179.8° | 180.0° |
N1 | C6 | C3 | H1 | 0.2° | 0.1° |
C6 | C5 | C4 | C1 | 0.0° | 0.2° |
C5 | C6 | C3 | C2 | 0.2° | 0.0° |
C5 | C6 | C3 | H1 | 179.8° | 179.9° |
C6 | C5 | C4 | H2 | 179.9° | 179.8° |
C5 | C6 | N1 | H3 | 179.3° | 179.9° |
C4 | C5 | C6 | C3 | 0.1° | 0.2° |
C5 | C4 | C1 | H2 | 180.0° | 180.0° |
C5 | C4 | C1 | C2 | 0.0° | 0.0° |
C5 | C4 | C1 | CL1 | 179.8° | 180.0° |
C6 | C3 | C2 | H1 | 180.0° | 179.9° |
C6 | C3 | C2 | C1 | 0.1° | 0.3° |
C6 | C3 | C2 | CL2 | 179.7° | 180.0° |
C3 | C6 | N1 | H3 | 0.4° | 0.1° |
C4 | C1 | C2 | C3 | 0.0° | 0.3° |
C4 | C1 | C2 | CL1 | 179.8° | 180.0° |
C4 | C1 | C2 | CL2 | 179.8° | 180.0° |
C3 | C2 | C1 | CL2 | 179.8° | 179.7° |
C3 | C2 | C1 | CL1 | 179.8° | 179.7° |
C1 | C2 | C3 | H1 | 179.9° | 179.8° |
C2 | C1 | C4 | H2 | 180.0° | 180.0° |
CL1 | C1 | C2 | CL2 | 0.0° | 0.0° |
CL1 | C1 | C4 | H2 | 0.2° | 0.0° |
CL2 | C2 | C3 | H1 | 0.3° | 0.1° |
H5 | C8 | N2 | H6 | 91.2° | 120.0° |
H4 | C8 | N2 | H6 | 149.7° | 119.9° |
H14 | C14 | C11 | H8 | 175.1° | 55.0° |
H14 | C14 | O1 | H16 | 59.5° | 60.0° |
H15 | C14 | C11 | H8 | 66.0° | 64.9° |
H15 | C14 | O1 | H16 | 59.5° | 59.9° |
H11 | C13 | H12 | H13 | 120.0° | 120.0° |
H11 | C13 | C12 | H10 | 59.4° | 60.0° |
H11 | C13 | C12 | H9 | 59.3° | 60.0° |
H12 | C13 | C12 | H10 | 60.6° | 60.1° |
H12 | C13 | C12 | H9 | 179.4° | 180.0° |
H13 | C13 | C12 | H10 | 179.4° | 180.0° |
H13 | C13 | C12 | H9 | 60.6° | 60.1° |
H10 | C12 | C11 | H8 | 64.3° | 175.0° |
H9 | C12 | C11 | H8 | 54.4° | 65.0° |
H8 | C11 | N4 | H7 | 72.1° | 145.0° |
H20 | C20 | H21 | H19 | 120.0° | 120.0° |