QZO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.34Å | 1.20Å | |
C1 | C2 | sing | 1.51Å | 1.49Å | |
C2 | C3 | sing | 1.51Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C5 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C6 | sing | 1.38Å | 1.35Å | |
C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
C7 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | F1 | sing | 1.35Å | 1.36Å | |
C9 | N2 | sing | 1.39Å | 1.39Å | Aromatic |
N2 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
C14 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
N3 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
C15 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | C16 | sing | 1.47Å | 1.47Å | |
C16 | C17 | sing | 1.53Å | 1.51Å | |
C1 | O2 | doub | 1.21Å | 1.20Å | |
C2 | C17 | sing | 1.54Å | 1.51Å | |
C3 | C17 | sing | 1.52Å | 1.51Å | |
C6 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
C7 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
O1 | H15 | sing | 0.97Å | 0.95Å | |
N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 117.9° | 120.0° |
O1 | C1 | O2 | 123.2° | 120.0° |
C1 | O1 | H15 | 109.5° | 117.0° |
C1 | C2 | C3 | 119.7° | 117.5° |
C2 | C1 | O2 | 118.9° | 120.0° |
C1 | C2 | C17 | 117.9° | 117.7° |
C1 | C2 | H1 | 116.1° | 115.6° |
C2 | C3 | C4 | 121.4° | 120.4° |
C3 | C2 | C17 | 60.0° | 60.0° |
C2 | C3 | C17 | 60.0° | 60.9° |
C2 | C3 | H2 | 115.4° | 115.2° |
C3 | C2 | H1 | 115.7° | 117.5° |
C3 | C4 | C5 | 115.8° | 109.7° |
C4 | C3 | C17 | 118.0° | 118.9° |
C3 | C4 | H4 | 107.9° | 110.0° |
C3 | C4 | H3 | 107.9° | 108.9° |
C4 | C3 | H2 | 115.3° | 115.0° |
C4 | C5 | N1 | 111.8° | 108.6° |
C4 | C5 | H5 | 108.9° | 109.6° |
C4 | C5 | H6 | 108.9° | 109.8° |
C5 | C4 | H4 | 107.9° | 109.4° |
C5 | C4 | H3 | 107.9° | 109.4° |
C5 | N1 | C6 | 123.5° | 111.0° |
C5 | N1 | C16 | 114.9° | 110.3° |
N1 | C5 | H5 | 108.9° | 109.6° |
N1 | C5 | H6 | 108.9° | 109.6° |
N1 | C6 | C7 | 124.3° | 120.8° |
C6 | N1 | C16 | 121.4° | 111.1° |
N1 | C6 | N4 | 117.0° | 120.7° |
C6 | C7 | C8 | 136.9° | 134.5° |
C7 | C6 | N4 | 118.7° | 118.4° |
C6 | C7 | C14 | 116.4° | 118.8° |
C7 | C8 | C9 | 106.1° | 106.2° |
C8 | C7 | C14 | 106.7° | 106.6° |
C7 | C8 | C13 | 134.9° | 133.7° |
C8 | C9 | C10 | 121.3° | 119.3° |
C8 | C9 | N2 | 108.6° | 108.3° |
C9 | C8 | C13 | 119.0° | 120.1° |
C9 | C10 | C11 | 117.8° | 120.0° |
C10 | C9 | N2 | 130.1° | 132.3° |
C9 | C10 | H7 | 121.1° | 120.0° |
C10 | C11 | C12 | 122.4° | 120.5° |
C10 | C11 | F1 | 119.1° | 119.7° |
C11 | C10 | H7 | 121.1° | 120.0° |
C11 | C12 | C13 | 119.8° | 120.2° |
C12 | C11 | F1 | 118.4° | 119.7° |
C11 | C12 | H8 | 120.1° | 119.9° |
C12 | C13 | C8 | 119.6° | 119.9° |
C12 | C13 | H9 | 120.2° | 120.0° |
C13 | C12 | H8 | 120.1° | 119.9° |
C9 | N2 | C14 | 109.6° | 110.4° |
C9 | N2 | H10 | 125.2° | 124.8° |
N2 | C14 | N3 | 126.3° | 133.1° |
N2 | C14 | C7 | 108.9° | 108.4° |
C14 | N2 | H10 | 125.1° | 124.9° |
C14 | N3 | C15 | 113.5° | 120.8° |
N3 | C14 | C7 | 124.7° | 118.4° |
N3 | C15 | N4 | 127.3° | 122.6° |
N3 | C15 | H11 | 116.4° | 118.7° |
C15 | N4 | C6 | 119.4° | 120.9° |
N4 | C15 | H11 | 116.3° | 118.7° |
N1 | C16 | C17 | 107.4° | 110.1° |
N1 | C16 | H13 | 110.0° | 109.3° |
N1 | C16 | H12 | 110.0° | 109.3° |
C16 | C17 | C2 | 116.9° | 116.1° |
C16 | C17 | C3 | 120.9° | 119.7° |
C17 | C16 | H13 | 110.0° | 109.4° |
C17 | C16 | H12 | 110.0° | 109.4° |
C16 | C17 | H14 | 115.9° | 115.5° |
C2 | C17 | C3 | 60.0° | 59.1° |
C2 | C17 | H14 | 115.8° | 117.4° |
C17 | C2 | H1 | 115.7° | 117.2° |
C3 | C17 | H14 | 115.7° | 117.4° |
C17 | C3 | H2 | 115.4° | 115.9° |
C8 | C13 | H9 | 120.2° | 120.1° |
H13 | C16 | H12 | 109.5° | 109.2° |
H5 | C5 | H6 | 109.5° | 109.6° |
H4 | C4 | H3 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O2 | 179.7° | 180.0° |
O1 | C1 | C2 | C3 | 140.7° | 180.0° |
O1 | C1 | C2 | C17 | 149.7° | 111.2° |
O1 | C1 | C2 | H1 | 5.9° | 34.2° |
C1 | C2 | C3 | C17 | 107.1° | 107.7° |
C1 | C2 | C3 | H1 | 146.8° | 145.2° |
C1 | C2 | C3 | C4 | 146.5° | 143.9° |
C1 | C2 | C17 | C16 | 138.3° | 142.0° |
C1 | C2 | C17 | H1 | 144.0° | 144.9° |
C1 | C2 | C17 | H14 | 3.8° | 0.4° |
C1 | C2 | C3 | H2 | 1.2° | 0.8° |
C2 | C1 | O1 | H15 | 179.6° | 180.0° |
C2 | C3 | C4 | C17 | 70.2° | 71.3° |
C2 | C3 | C4 | H2 | 147.7° | 144.8° |
C2 | C3 | C4 | C5 | 63.9° | 49.0° |
C2 | C3 | C17 | C16 | 105.3° | 104.3° |
C3 | C2 | C1 | O2 | 38.9° | 0.0° |
C3 | C2 | C17 | H1 | 106.1° | 107.7° |
C2 | C3 | C17 | H2 | 105.9° | 105.7° |
C3 | C2 | C17 | H14 | 106.2° | 107.1° |
C2 | C3 | C4 | H4 | 57.1° | 169.4° |
C2 | C3 | C4 | H3 | 175.2° | 70.7° |
C3 | C4 | C5 | H4 | 120.9° | 120.8° |
C3 | C4 | C5 | H3 | 120.9° | 119.4° |
C3 | C4 | C5 | N1 | 25.6° | 55.2° |
C4 | C3 | C17 | C16 | 6.6° | 6.3° |
C4 | C3 | C17 | H2 | 142.1° | 143.6° |
C4 | C3 | C17 | H14 | 141.9° | 142.3° |
C3 | C4 | C5 | H5 | 145.9° | 174.9° |
C3 | C4 | C5 | H6 | 94.8° | 64.7° |
C3 | C4 | H4 | H3 | 117.1° | 119.6° |
C4 | C3 | C2 | H1 | 0.3° | 1.2° |
C4 | C5 | N1 | H5 | 120.3° | 119.8° |
C4 | C5 | N1 | H6 | 120.3° | 120.0° |
C4 | C5 | N1 | C6 | 111.2° | 160.4° |
C4 | C5 | N1 | C16 | 63.1° | 76.1° |
C5 | C4 | C3 | C17 | 6.3° | 22.3° |
C4 | C5 | H5 | H6 | 118.9° | 120.6° |
C5 | C4 | H4 | H3 | 117.1° | 119.8° |
C5 | C4 | C3 | H2 | 148.5° | 166.2° |
C5 | N1 | C6 | C16 | 173.9° | 123.1° |
C5 | N1 | C6 | C7 | 136.8° | 57.0° |
C5 | N1 | C16 | C17 | 60.6° | 56.0° |
C5 | N1 | C6 | N4 | 45.0° | 122.9° |
C5 | N1 | C16 | H13 | 179.7° | 64.3° |
C5 | N1 | C16 | H12 | 59.1° | 176.2° |
N1 | C5 | H5 | H6 | 119.0° | 120.3° |
N1 | C5 | C4 | H4 | 95.4° | 65.7° |
N1 | C5 | C4 | H3 | 146.5° | 174.6° |
N1 | C6 | C7 | N4 | 178.2° | 179.9° |
N1 | C6 | C7 | C8 | 2.3° | 0.0° |
N1 | C6 | N4 | C15 | 179.0° | 179.6° |
C6 | N1 | C16 | C17 | 113.8° | 179.4° |
N1 | C6 | C7 | C14 | 179.3° | 179.7° |
C6 | N1 | C16 | H13 | 5.9° | 59.2° |
C6 | N1 | C16 | H12 | 126.5° | 60.3° |
C6 | N1 | C5 | H5 | 9.2° | 40.6° |
C6 | N1 | C5 | H6 | 128.5° | 79.7° |
C6 | C7 | C8 | C14 | 178.5° | 179.7° |
C6 | C7 | C8 | C9 | 178.9° | 179.7° |
C6 | C7 | C14 | N2 | 179.4° | 179.7° |
C6 | C7 | C14 | N3 | 1.0° | 0.2° |
C7 | C6 | N4 | C15 | 0.7° | 0.5° |
C7 | C6 | N1 | C16 | 49.3° | 180.0° |
C6 | C7 | C8 | C13 | 1.1° | 0.3° |
C7 | C8 | C9 | C13 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 179.7° | 180.0° |
C7 | C8 | C13 | C12 | 179.9° | 180.0° |
C7 | C8 | C9 | N2 | 0.2° | 0.0° |
C8 | C7 | C14 | N2 | 0.5° | 0.1° |
C8 | C7 | C14 | N3 | 179.8° | 180.0° |
C8 | C7 | C6 | N4 | 179.5° | 179.8° |
C7 | C8 | C13 | H9 | 0.1° | 0.0° |
C8 | C9 | C10 | N2 | 179.8° | 179.9° |
C8 | C9 | C10 | C11 | 0.1° | 0.0° |
C9 | C8 | C13 | C12 | 0.1° | 0.0° |
C8 | C9 | N2 | C14 | 0.2° | 0.1° |
C9 | C8 | C7 | C14 | 0.4° | 0.0° |
C9 | C8 | C13 | H9 | 179.9° | 180.0° |
C8 | C9 | C10 | H7 | 179.9° | 179.9° |
C8 | C9 | N2 | H10 | 179.8° | 180.0° |
C9 | C10 | C11 | H7 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 0.2° | 0.1° |
C9 | C10 | C11 | F1 | 179.9° | 180.0° |
C10 | C9 | N2 | C14 | 180.0° | 180.0° |
C10 | C9 | C8 | C13 | 0.3° | 0.0° |
C10 | C9 | N2 | H10 | 0.0° | 0.1° |
C10 | C11 | C12 | F1 | 179.7° | 180.0° |
C10 | C11 | C12 | C13 | 0.4° | 0.1° |
C11 | C10 | C9 | N2 | 180.0° | 180.0° |
C10 | C11 | C12 | H8 | 179.7° | 180.0° |
C11 | C12 | C13 | H8 | 180.0° | 179.9° |
C11 | C12 | C13 | C8 | 0.2° | 0.1° |
C11 | C12 | C13 | H9 | 179.8° | 180.0° |
C12 | C11 | C10 | H7 | 179.8° | 180.0° |
C13 | C12 | C11 | F1 | 179.9° | 180.0° |
C12 | C13 | C8 | H9 | 180.0° | 179.9° |
F1 | C11 | C12 | H8 | 0.1° | 0.0° |
F1 | C11 | C10 | H7 | 0.0° | 0.1° |
C9 | N2 | C14 | H10 | 180.0° | 179.9° |
C9 | N2 | C14 | N3 | 179.9° | 180.0° |
C9 | N2 | C14 | C7 | 0.5° | 0.1° |
N2 | C9 | C8 | C13 | 179.8° | 180.0° |
N2 | C9 | C10 | H7 | 0.0° | 0.1° |
N2 | C14 | N3 | C7 | 179.5° | 179.9° |
N2 | C14 | N3 | C15 | 179.9° | 179.9° |
C14 | N3 | C15 | N4 | 0.1° | 0.0° |
C14 | N3 | C15 | H11 | 179.9° | 179.7° |
N3 | C14 | N2 | H10 | 0.1° | 0.1° |
N3 | C15 | N4 | H11 | 180.0° | 179.7° |
N3 | C15 | N4 | C6 | 0.1° | 0.3° |
C15 | N3 | C14 | C7 | 0.4° | 0.0° |
N1 | C16 | C17 | H13 | 119.7° | 120.2° |
N1 | C16 | C17 | H12 | 119.7° | 120.2° |
N1 | C16 | C17 | C2 | 45.0° | 89.5° |
N1 | C16 | C17 | C3 | 24.5° | 21.8° |
C16 | N1 | C6 | N4 | 128.9° | 0.2° |
N1 | C16 | H13 | H12 | 121.0° | 119.6° |
N1 | C16 | C17 | H14 | 173.0° | 127.4° |
C16 | N1 | C5 | H5 | 176.6° | 164.1° |
C16 | N1 | C5 | H6 | 57.2° | 43.9° |
C16 | C17 | C2 | H14 | 142.0° | 142.4° |
C16 | C17 | C3 | H14 | 148.5° | 148.6° |
C17 | C16 | H13 | H12 | 120.9° | 119.7° |
C16 | C17 | C3 | H2 | 148.8° | 149.9° |
C16 | C17 | C2 | H1 | 5.7° | 2.9° |
O2 | C1 | C2 | C17 | 30.6° | 68.8° |
O2 | C1 | C2 | H1 | 174.4° | 145.8° |
O2 | C1 | O1 | H15 | 0.0° | 0.0° |
C2 | C17 | C16 | H13 | 74.7° | 30.7° |
C2 | C17 | C16 | H12 | 164.7° | 150.3° |
C3 | C17 | C16 | H13 | 144.2° | 98.4° |
C3 | C17 | C16 | H12 | 95.2° | 142.0° |
C17 | C3 | C4 | H4 | 127.2° | 98.1° |
C17 | C3 | C4 | H3 | 114.6° | 142.0° |
N4 | C6 | C7 | C14 | 1.1° | 0.5° |
C6 | N4 | C15 | H11 | 179.9° | 180.0° |
C14 | C7 | C8 | C13 | 179.6° | 180.0° |
C7 | C14 | N2 | H10 | 179.5° | 180.0° |
C8 | C13 | C12 | H8 | 179.8° | 180.0° |
H13 | C16 | C17 | H14 | 67.3° | 112.4° |
H12 | C16 | C17 | H14 | 53.3° | 7.2° |
H14 | C17 | C3 | H2 | 0.3° | 1.3° |
H14 | C17 | C2 | H1 | 147.7° | 145.3° |
H9 | C13 | C12 | H8 | 0.2° | 0.1° |
H5 | C5 | C4 | H4 | 25.0° | 54.1° |
H5 | C5 | C4 | H3 | 93.2° | 65.7° |
H6 | C5 | C4 | H4 | 144.3° | 174.5° |
H6 | C5 | C4 | H3 | 26.1° | 54.7° |
H4 | C4 | C3 | H2 | 90.6° | 45.7° |
H3 | C4 | C3 | H2 | 27.6° | 74.1° |
H2 | C3 | C2 | H1 | 148.0° | 146.0° |