NQT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C3 | sing | 1.51Å | 1.48Å | |
C3 | N | doub | 1.31Å | 1.32Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
N6 | C21 | doub | 1.33Å | 1.34Å | Aromatic |
N6 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
C2 | C1 | doub | 1.35Å | 1.36Å | Aromatic |
N1 | C5 | sing | 1.40Å | 1.43Å | |
N1 | C1 | sing | 1.36Å | 1.41Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
C5 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
C1 | C | sing | 1.51Å | 1.46Å | |
C20 | CL | sing | 1.74Å | 1.73Å | |
C20 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
C6 | N3 | sing | 1.39Å | 1.30Å | |
N3 | C7 | sing | 1.40Å | 1.35Å | |
C7 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C18 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
C14 | C12 | sing | 1.53Å | 1.54Å | |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C11 | C10 | sing | 1.53Å | 1.54Å | |
C9 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | N4 | sing | 1.39Å | 1.38Å | |
C12 | O | sing | 1.43Å | 1.37Å | |
C17 | N5 | sing | 1.39Å | 1.41Å | |
N4 | C10 | sing | 1.47Å | 1.45Å | |
N4 | C15 | sing | 1.35Å | 1.40Å | |
N5 | C15 | sing | 1.35Å | 1.39Å | |
N5 | C16 | sing | 1.46Å | 1.44Å | |
C15 | O1 | doub | 1.22Å | 1.18Å | |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C21 | H6 | sing | 1.08Å | 1.08Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.08Å | 1.08Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
N3 | H14 | sing | 0.97Å | 1.00Å | |
C19 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H16 | sing | 1.08Å | 1.08Å | |
C8 | H17 | sing | 1.08Å | 1.08Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.09Å | 1.10Å | |
C10 | H22 | sing | 1.09Å | 1.10Å | |
O | H23 | sing | 0.97Å | 0.95Å | |
C13 | H24 | sing | 1.09Å | 1.10Å | |
C13 | H25 | sing | 1.09Å | 1.10Å | |
C13 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C3 | N | 123.1° | 125.9° |
C4 | C3 | C2 | 126.1° | 125.8° |
C3 | C4 | H7 | 109.5° | 109.5° |
C3 | C4 | H8 | 109.5° | 109.5° |
C3 | C4 | H9 | 109.5° | 109.4° |
N | C3 | C2 | 110.7° | 108.4° |
C3 | N | N1 | 106.3° | 108.3° |
C3 | C2 | C1 | 106.4° | 108.0° |
C3 | C2 | H10 | 126.8° | 126.0° |
N | N1 | C5 | 120.5° | 126.1° |
N | N1 | C1 | 111.1° | 107.8° |
C21 | N6 | C5 | 115.4° | 121.0° |
N6 | C21 | C20 | 124.3° | 119.2° |
N6 | C21 | H6 | 117.9° | 120.4° |
N6 | C5 | N1 | 117.2° | 119.1° |
N6 | C5 | N2 | 126.3° | 121.7° |
C2 | C1 | N1 | 105.5° | 107.6° |
C2 | C1 | C | 128.1° | 126.2° |
C1 | C2 | H10 | 126.8° | 126.0° |
C5 | N1 | C1 | 128.4° | 126.1° |
N1 | C5 | N2 | 116.5° | 119.1° |
N1 | C1 | C | 126.3° | 126.2° |
C21 | C20 | CL | 118.6° | 120.7° |
C21 | C20 | C6 | 115.2° | 118.4° |
C20 | C21 | H6 | 117.8° | 120.4° |
C5 | N2 | C6 | 118.2° | 120.6° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | C | H12 | 109.5° | 109.5° |
C1 | C | H13 | 109.5° | 109.5° |
CL | C20 | C6 | 126.2° | 120.8° |
C20 | C6 | N2 | 120.6° | 119.0° |
C20 | C6 | N3 | 129.5° | 120.5° |
N2 | C6 | N3 | 109.0° | 120.5° |
C6 | N3 | C7 | 143.3° | 120.0° |
C6 | N3 | H14 | 108.3° | 120.0° |
N3 | C7 | C19 | 104.4° | 120.0° |
N3 | C7 | C8 | 137.0° | 119.9° |
C7 | N3 | H14 | 108.4° | 120.0° |
C19 | C7 | C8 | 117.1° | 120.1° |
C7 | C19 | C18 | 124.5° | 120.2° |
C7 | C19 | H15 | 117.8° | 119.9° |
C7 | C8 | C9 | 119.6° | 119.8° |
C7 | C8 | H17 | 120.2° | 120.1° |
C19 | C18 | C17 | 116.7° | 119.9° |
C18 | C19 | H15 | 117.8° | 119.9° |
C19 | C18 | H16 | 121.6° | 120.0° |
C8 | C9 | C17 | 122.3° | 119.9° |
C8 | C9 | N4 | 130.5° | 133.3° |
C9 | C8 | H17 | 120.2° | 120.1° |
C13 | C12 | C14 | 109.4° | 109.4° |
C13 | C12 | C11 | 107.8° | 109.5° |
C13 | C12 | O | 109.9° | 109.4° |
C12 | C13 | H24 | 109.5° | 109.5° |
C12 | C13 | H25 | 109.5° | 109.5° |
C12 | C13 | H26 | 109.5° | 109.4° |
C18 | C17 | C9 | 119.8° | 120.0° |
C18 | C17 | N5 | 132.4° | 133.2° |
C17 | C18 | H16 | 121.7° | 120.1° |
C14 | C12 | C11 | 112.6° | 109.5° |
C14 | C12 | O | 110.3° | 109.5° |
C12 | C14 | H3 | 109.5° | 109.4° |
C12 | C14 | H4 | 109.5° | 109.5° |
C12 | C14 | H5 | 109.4° | 109.5° |
C12 | C11 | C10 | 114.7° | 109.5° |
C11 | C12 | O | 106.8° | 109.5° |
C12 | C11 | H1 | 108.2° | 109.5° |
C12 | C11 | H2 | 108.1° | 109.4° |
C11 | C10 | N4 | 107.5° | 109.5° |
C10 | C11 | H1 | 108.1° | 109.5° |
C10 | C11 | H2 | 108.2° | 109.5° |
C11 | C10 | H21 | 110.0° | 109.4° |
C11 | C10 | H22 | 110.0° | 109.5° |
C17 | C9 | N4 | 107.2° | 106.8° |
C9 | C17 | N5 | 107.8° | 106.8° |
C9 | N4 | C10 | 127.7° | 125.8° |
C9 | N4 | C15 | 109.8° | 108.4° |
C12 | O | H23 | 109.5° | 114.0° |
C17 | N5 | C15 | 108.5° | 108.3° |
C17 | N5 | C16 | 126.4° | 125.9° |
C10 | N4 | C15 | 122.4° | 125.8° |
N4 | C10 | H21 | 109.9° | 109.5° |
N4 | C10 | H22 | 109.9° | 109.5° |
N4 | C15 | N5 | 106.7° | 109.7° |
N4 | C15 | O1 | 126.6° | 125.2° |
C15 | N5 | C16 | 125.1° | 125.8° |
N5 | C15 | O1 | 126.7° | 125.2° |
N5 | C16 | H18 | 109.5° | 109.5° |
N5 | C16 | H19 | 109.5° | 109.5° |
N5 | C16 | H20 | 109.5° | 109.5° |
H1 | C11 | H2 | 109.5° | 109.5° |
H3 | C14 | H4 | 109.5° | 109.4° |
H3 | C14 | H5 | 109.5° | 109.5° |
H4 | C14 | H5 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.5° | 109.5° |
H7 | C4 | H9 | 109.4° | 109.5° |
H8 | C4 | H9 | 109.5° | 109.4° |
H11 | C | H12 | 109.5° | 109.5° |
H11 | C | H13 | 109.5° | 109.5° |
H12 | C | H13 | 109.5° | 109.4° |
H18 | C16 | H19 | 109.5° | 109.5° |
H18 | C16 | H20 | 109.4° | 109.5° |
H19 | C16 | H20 | 109.5° | 109.5° |
H21 | C10 | H22 | 109.5° | 109.5° |
H24 | C13 | H25 | 109.4° | 109.5° |
H24 | C13 | H26 | 109.5° | 109.5° |
H25 | C13 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C3 | N | C2 | 179.6° | 180.0° |
C4 | C3 | N | N1 | 179.5° | 180.0° |
C4 | C3 | C2 | C1 | 179.4° | 179.7° |
C3 | C4 | H7 | H8 | 120.0° | 120.1° |
C3 | C4 | H7 | H9 | 120.0° | 120.0° |
C3 | C4 | H8 | H9 | 120.0° | 119.9° |
C4 | C3 | C2 | H10 | 0.6° | 0.1° |
N | C3 | C2 | C1 | 0.2° | 0.2° |
C3 | N | N1 | C5 | 178.3° | 180.0° |
C3 | N | N1 | C1 | 0.1° | 0.2° |
N | C3 | C4 | H7 | 0.0° | 89.9° |
N | C3 | C4 | H8 | 120.0° | 150.0° |
N | C3 | C4 | H9 | 120.0° | 30.1° |
N | C3 | C2 | H10 | 179.8° | 179.9° |
C2 | C3 | N | N1 | 0.2° | 0.0° |
C3 | C2 | C1 | H10 | 180.0° | 179.8° |
C3 | C2 | C1 | N1 | 0.2° | 0.4° |
C3 | C2 | C1 | C | 178.9° | 179.8° |
C2 | C3 | C4 | H7 | 179.6° | 90.0° |
C2 | C3 | C4 | H8 | 59.6° | 30.1° |
C2 | C3 | C4 | H9 | 60.4° | 150.0° |
N | N1 | C5 | N6 | 12.3° | 179.7° |
N | N1 | C1 | C2 | 0.1° | 0.4° |
N | N1 | C5 | C1 | 178.0° | 179.8° |
N | N1 | C5 | N2 | 170.0° | 0.3° |
N | N1 | C1 | C | 179.0° | 179.8° |
C21 | N6 | C5 | N1 | 175.5° | 180.0° |
N6 | C21 | C20 | H6 | 180.0° | 179.9° |
C21 | N6 | C5 | N2 | 1.9° | 0.1° |
N6 | C21 | C20 | CL | 178.2° | 179.9° |
N6 | C21 | C20 | C6 | 1.2° | 0.2° |
N6 | C5 | N1 | N2 | 177.6° | 180.0° |
N6 | C5 | N1 | C1 | 165.7° | 0.0° |
C5 | N6 | C21 | C20 | 0.9° | 0.1° |
N6 | C5 | N2 | C6 | 0.4° | 0.2° |
C5 | N6 | C21 | H6 | 179.1° | 180.0° |
C2 | C1 | N1 | C5 | 178.3° | 179.9° |
C2 | C1 | N1 | C | 179.1° | 179.9° |
C2 | C1 | C | H11 | 89.4° | 89.9° |
C2 | C1 | C | H12 | 150.6° | 30.1° |
C2 | C1 | C | H13 | 30.6° | 150.1° |
C5 | N1 | C1 | C | 0.8° | 0.0° |
N1 | C5 | N2 | C6 | 177.0° | 179.7° |
C1 | N1 | C5 | N2 | 11.9° | 180.0° |
N1 | C1 | C2 | H10 | 179.8° | 179.8° |
N1 | C1 | C | H11 | 89.5° | 90.0° |
N1 | C1 | C | H12 | 30.5° | 150.0° |
N1 | C1 | C | H13 | 150.5° | 30.0° |
C21 | C20 | CL | C6 | 179.4° | 179.7° |
C21 | C20 | C6 | N2 | 2.7° | 0.5° |
C21 | C20 | C6 | N3 | 164.8° | 179.8° |
C5 | N2 | C6 | C20 | 2.0° | 0.5° |
C5 | N2 | C6 | N3 | 167.8° | 179.8° |
C | C1 | C2 | H10 | 1.1° | 0.1° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C1 | C | H11 | H13 | 120.0° | 120.1° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
CL | C20 | C6 | N2 | 176.7° | 179.8° |
CL | C20 | C6 | N3 | 15.8° | 0.1° |
CL | C20 | C21 | H6 | 1.7° | 0.0° |
C20 | C6 | N2 | N3 | 169.9° | 179.7° |
C20 | C6 | N3 | C7 | 149.8° | 174.4° |
C6 | C20 | C21 | H6 | 178.8° | 179.7° |
C20 | C6 | N3 | H14 | 30.2° | 5.6° |
N2 | C6 | N3 | C7 | 41.5° | 5.9° |
N2 | C6 | N3 | H14 | 138.5° | 174.1° |
C6 | N3 | C7 | H14 | 180.0° | 179.9° |
C6 | N3 | C7 | C19 | 96.7° | 33.1° |
C6 | N3 | C7 | C8 | 68.0° | 146.9° |
N3 | C7 | C19 | C8 | 168.4° | 180.0° |
N3 | C7 | C19 | C18 | 168.3° | 180.0° |
N3 | C7 | C8 | C9 | 165.2° | 180.0° |
N3 | C7 | C19 | H15 | 11.7° | 0.0° |
N3 | C7 | C8 | H17 | 14.7° | 0.1° |
C7 | C19 | C18 | H15 | 180.0° | 180.0° |
C19 | C7 | C8 | C9 | 1.8° | 0.0° |
C7 | C19 | C18 | C17 | 1.8° | 0.0° |
C19 | C7 | N3 | H14 | 83.3° | 147.0° |
C7 | C19 | C18 | H16 | 178.2° | 180.0° |
C19 | C7 | C8 | H17 | 178.1° | 180.0° |
C8 | C7 | C19 | C18 | 0.1° | 0.0° |
C7 | C8 | C9 | H17 | 180.0° | 179.9° |
C7 | C8 | C9 | C17 | 2.0° | 0.0° |
C7 | C8 | C9 | N4 | 177.0° | 179.9° |
C8 | C7 | N3 | H14 | 112.0° | 33.0° |
C8 | C7 | C19 | H15 | 180.0° | 180.0° |
C19 | C18 | C17 | H16 | 180.0° | 180.0° |
C19 | C18 | C17 | C9 | 1.6° | 0.0° |
C19 | C18 | C17 | N5 | 176.9° | 179.9° |
C8 | C9 | C17 | C18 | 0.2° | 0.0° |
C8 | C9 | C17 | N4 | 179.2° | 179.9° |
C8 | C9 | C17 | N5 | 179.0° | 179.9° |
C8 | C9 | N4 | C10 | 6.2° | 0.1° |
C8 | C9 | N4 | C15 | 178.7° | 180.0° |
C13 | C12 | C14 | C11 | 119.9° | 120.0° |
C13 | C12 | C14 | O | 121.0° | 119.9° |
C13 | C12 | C11 | O | 118.0° | 120.0° |
C13 | C12 | C11 | C10 | 171.2° | 175.0° |
C13 | C12 | C11 | H1 | 68.1° | 65.0° |
C13 | C12 | C11 | H2 | 50.4° | 55.0° |
C13 | C12 | C14 | H3 | 180.0° | 180.0° |
C13 | C12 | C14 | H4 | 60.0° | 60.0° |
C13 | C12 | C14 | H5 | 60.0° | 60.0° |
C13 | C12 | O | H23 | 180.0° | 60.1° |
C12 | C13 | H24 | H25 | 120.0° | 120.0° |
C12 | C13 | H24 | H26 | 120.0° | 120.0° |
C12 | C13 | H25 | H26 | 120.0° | 120.0° |
C18 | C17 | C9 | N5 | 178.8° | 179.9° |
C18 | C17 | C9 | N4 | 179.0° | 179.9° |
C18 | C17 | N5 | C15 | 178.5° | 180.0° |
C18 | C17 | N5 | C16 | 2.2° | 0.1° |
C17 | C18 | C19 | H15 | 178.2° | 180.0° |
C14 | C12 | C11 | O | 121.1° | 120.0° |
C14 | C12 | C11 | C10 | 68.0° | 55.0° |
C14 | C12 | C11 | H1 | 52.8° | 175.0° |
C14 | C12 | C11 | H2 | 171.3° | 64.9° |
C12 | C14 | H3 | H4 | 120.0° | 120.0° |
C12 | C14 | H3 | H5 | 120.0° | 120.0° |
C12 | C14 | H4 | H5 | 119.9° | 120.0° |
C14 | C12 | O | H23 | 59.3° | 180.0° |
C14 | C12 | C13 | H24 | 180.0° | 60.0° |
C14 | C12 | C13 | H25 | 60.0° | 60.0° |
C14 | C12 | C13 | H26 | 60.0° | 180.0° |
C12 | C11 | C10 | H1 | 120.8° | 120.1° |
C12 | C11 | C10 | H2 | 120.7° | 119.9° |
C12 | C11 | C10 | N4 | 177.8° | 180.0° |
C12 | C11 | H1 | H2 | 117.6° | 120.0° |
C11 | C12 | C14 | H3 | 60.1° | 60.0° |
C11 | C12 | C14 | H4 | 179.9° | 180.0° |
C11 | C12 | C14 | H5 | 59.9° | 60.0° |
C12 | C11 | C10 | H21 | 58.1° | 60.0° |
C12 | C11 | C10 | H22 | 62.5° | 60.0° |
C11 | C12 | O | H23 | 63.3° | 59.9° |
C11 | C12 | C13 | H24 | 57.2° | 60.0° |
C11 | C12 | C13 | H25 | 62.8° | 180.0° |
C11 | C12 | C13 | H26 | 177.2° | 60.0° |
C11 | C10 | N4 | C9 | 86.3° | 90.0° |
C10 | C11 | C12 | O | 53.2° | 65.1° |
C11 | C10 | N4 | H21 | 119.7° | 120.0° |
C11 | C10 | N4 | H22 | 119.7° | 120.0° |
C11 | C10 | N4 | C15 | 88.2° | 89.9° |
C10 | C11 | H1 | H2 | 117.6° | 120.0° |
C11 | C10 | H21 | H22 | 120.9° | 120.0° |
C17 | C9 | N4 | C10 | 174.7° | 180.0° |
C17 | C9 | N4 | C15 | 0.4° | 0.1° |
C9 | C17 | N5 | C15 | 0.1° | 0.1° |
C9 | C17 | N5 | C16 | 179.2° | 179.8° |
C9 | C17 | C18 | H16 | 178.4° | 180.0° |
C17 | C9 | C8 | H17 | 177.9° | 179.9° |
N4 | C9 | C17 | N5 | 0.2° | 0.0° |
C9 | N4 | C10 | C15 | 174.5° | 179.9° |
C9 | N4 | C15 | N5 | 0.5° | 0.2° |
C9 | N4 | C15 | O1 | 179.4° | 180.0° |
N4 | C9 | C8 | H17 | 3.0° | 0.0° |
C9 | N4 | C10 | H21 | 154.0° | 29.9° |
C9 | N4 | C10 | H22 | 33.4° | 150.0° |
O | C12 | C11 | H1 | 173.9° | 55.0° |
O | C12 | C11 | H2 | 67.6° | 175.0° |
O | C12 | C14 | H3 | 59.0° | 60.0° |
O | C12 | C14 | H4 | 61.0° | 59.9° |
O | C12 | C14 | H5 | 179.0° | 180.0° |
O | C12 | C13 | H24 | 58.8° | 180.0° |
O | C12 | C13 | H25 | 178.8° | 60.0° |
O | C12 | C13 | H26 | 61.2° | 60.0° |
C17 | N5 | C15 | N4 | 0.3° | 0.2° |
C17 | N5 | C15 | C16 | 179.3° | 179.9° |
C17 | N5 | C15 | O1 | 179.3° | 180.0° |
N5 | C17 | C18 | H16 | 3.1° | 0.1° |
C17 | N5 | C16 | H18 | 180.0° | 90.0° |
C17 | N5 | C16 | H19 | 60.0° | 150.0° |
C17 | N5 | C16 | H20 | 60.0° | 30.0° |
C10 | N4 | C15 | N5 | 174.9° | 179.9° |
C10 | N4 | C15 | O1 | 4.0° | 0.1° |
N4 | C10 | C11 | H1 | 61.4° | 59.9° |
N4 | C10 | C11 | H2 | 57.0° | 60.1° |
N4 | C10 | H21 | H22 | 120.9° | 120.0° |
N4 | C15 | N5 | O1 | 179.0° | 179.8° |
N4 | C15 | N5 | C16 | 179.0° | 179.8° |
C15 | N4 | C10 | H21 | 31.5° | 150.2° |
C15 | N4 | C10 | H22 | 152.1° | 30.1° |
C15 | N5 | C16 | H18 | 0.8° | 89.9° |
C15 | N5 | C16 | H19 | 120.8° | 30.0° |
C15 | N5 | C16 | H20 | 119.2° | 150.0° |
C16 | N5 | C15 | O1 | 0.0° | 0.0° |
N5 | C16 | H18 | H19 | 120.0° | 120.0° |
N5 | C16 | H18 | H20 | 120.0° | 120.0° |
N5 | C16 | H19 | H20 | 120.0° | 120.0° |
H1 | C11 | C10 | H21 | 178.9° | 60.0° |
H1 | C11 | C10 | H22 | 58.2° | 180.0° |
H2 | C11 | C10 | H21 | 62.6° | 180.0° |
H2 | C11 | C10 | H22 | 176.7° | 59.9° |
H3 | C14 | H4 | H5 | 120.0° | 120.0° |
H7 | C4 | H8 | H9 | 120.0° | 119.9° |
H11 | C | H12 | H13 | 120.0° | 120.0° |
H15 | C19 | C18 | H16 | 1.8° | 0.0° |
H18 | C16 | H19 | H20 | 120.0° | 120.0° |
H24 | C13 | H25 | H26 | 120.0° | 120.0° |