QZX
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 | 1.54Å | 1.52Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.49Å | |
C5 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C6 | sing | 1.38Å | 1.37Å | |
C6 | C7 | doub | 1.40Å | 1.42Å | 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 | 1.52Å | 1.51Å | |
C1 | O2 | doub | 1.21Å | 1.20Å | |
C2 | C17 | sing | 1.52Å | 1.51Å | |
C3 | C17 | sing | 1.52Å | 1.51Å | |
C6 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
C7 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
O1 | H15 | sing | 0.97Å | 0.95Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 118.6° | 120.0° |
O1 | C1 | O2 | 123.0° | 120.0° |
C1 | O1 | H15 | 109.5° | 117.0° |
C1 | C2 | C3 | 115.1° | 117.5° |
C2 | C1 | O2 | 118.4° | 120.0° |
C1 | C2 | C17 | 123.1° | 117.6° |
C1 | C2 | H1 | 115.9° | 115.6° |
C2 | C3 | C4 | 122.1° | 116.0° |
C3 | C2 | C17 | 59.6° | 59.7° |
C2 | C3 | C17 | 60.1° | 59.7° |
C3 | C2 | H1 | 115.4° | 117.5° |
C2 | C3 | H2 | 116.3° | 117.4° |
C3 | C4 | C5 | 108.2° | 109.6° |
C4 | C3 | C17 | 112.7° | 119.4° |
C4 | C3 | H2 | 116.4° | 115.5° |
C3 | C4 | H3 | 109.8° | 109.4° |
C3 | C4 | H4 | 109.8° | 109.4° |
C4 | C5 | N1 | 112.0° | 108.6° |
C5 | C4 | H3 | 109.8° | 109.5° |
C5 | C4 | H4 | 109.8° | 109.5° |
C4 | C5 | H5 | 108.8° | 109.6° |
C4 | C5 | H6 | 108.8° | 109.6° |
C5 | N1 | C6 | 115.0° | 111.0° |
C5 | N1 | C16 | 115.9° | 110.3° |
N1 | C5 | H5 | 108.8° | 109.6° |
N1 | C5 | H6 | 108.8° | 109.6° |
N1 | C6 | C7 | 126.4° | 120.7° |
C6 | N1 | C16 | 124.5° | 111.0° |
N1 | C6 | N4 | 115.5° | 120.8° |
C6 | C7 | C8 | 137.2° | 134.6° |
C7 | C6 | N4 | 118.1° | 118.5° |
C6 | C7 | C14 | 116.2° | 118.8° |
C7 | C8 | C9 | 106.0° | 106.2° |
C8 | C7 | C14 | 106.6° | 106.7° |
C7 | C8 | C13 | 135.1° | 133.7° |
C8 | C9 | C10 | 121.2° | 119.3° |
C8 | C9 | N2 | 109.1° | 108.3° |
C9 | C8 | C13 | 119.0° | 120.0° |
C9 | C10 | C11 | 118.0° | 120.0° |
C10 | C9 | N2 | 129.7° | 132.4° |
C9 | C10 | H7 | 121.0° | 120.0° |
C10 | C11 | C12 | 122.5° | 120.5° |
C10 | C11 | F1 | 119.0° | 119.7° |
C11 | C10 | H7 | 121.0° | 120.0° |
C11 | C12 | C13 | 119.7° | 120.2° |
C12 | C11 | F1 | 118.4° | 119.8° |
C11 | C12 | H8 | 120.2° | 119.9° |
C12 | C13 | C8 | 119.7° | 119.9° |
C13 | C12 | H8 | 120.1° | 119.9° |
C12 | C13 | H9 | 120.1° | 120.1° |
C9 | N2 | C14 | 109.3° | 110.4° |
C9 | N2 | H10 | 125.3° | 124.7° |
N2 | C14 | N3 | 126.0° | 133.2° |
N2 | C14 | C7 | 109.1° | 108.4° |
C14 | N2 | H10 | 125.4° | 124.8° |
C14 | N3 | C15 | 113.4° | 120.9° |
N3 | C14 | C7 | 124.9° | 118.4° |
N3 | C15 | N4 | 127.2° | 122.6° |
N3 | C15 | H11 | 116.4° | 118.7° |
C15 | N4 | C6 | 120.3° | 120.9° |
N4 | C15 | H11 | 116.4° | 118.7° |
N1 | C16 | C17 | 109.7° | 110.5° |
N1 | C16 | H12 | 109.4° | 109.3° |
N1 | C16 | H13 | 109.4° | 109.2° |
C16 | C17 | C2 | 119.4° | 119.6° |
C16 | C17 | C3 | 112.7° | 119.2° |
C17 | C16 | H12 | 109.4° | 109.3° |
C17 | C16 | H13 | 109.4° | 109.3° |
C16 | C17 | H14 | 117.2° | 114.6° |
C2 | C17 | C3 | 60.3° | 60.5° |
C17 | C2 | H1 | 115.4° | 117.5° |
C2 | C17 | H14 | 117.1° | 116.2° |
C17 | C3 | H2 | 116.5° | 117.2° |
C3 | C17 | H14 | 117.3° | 116.2° |
C8 | C13 | H9 | 120.2° | 120.1° |
H12 | C16 | H13 | 109.5° | 109.3° |
H3 | C4 | H4 | 109.5° | 109.4° |
H5 | C5 | H6 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O2 | 178.4° | 179.8° |
O1 | C1 | C2 | C3 | 175.0° | 179.7° |
O1 | C1 | C2 | C17 | 106.3° | 111.9° |
O1 | C1 | C2 | H1 | 46.1° | 34.0° |
C1 | C2 | C3 | C17 | 115.1° | 107.5° |
C1 | C2 | C3 | H1 | 139.1° | 145.1° |
C1 | C2 | C3 | C4 | 145.5° | 142.1° |
C1 | C2 | C17 | C16 | 157.4° | 143.7° |
C1 | C2 | C17 | H1 | 152.5° | 145.2° |
C1 | C2 | C3 | H2 | 8.2° | 0.3° |
C2 | C1 | O1 | H15 | 178.3° | 180.0° |
C1 | C2 | C17 | H14 | 5.7° | 0.7° |
C2 | C3 | C4 | C17 | 68.0° | 68.4° |
C2 | C3 | C4 | H2 | 153.7° | 143.2° |
C2 | C3 | C4 | C5 | 12.2° | 89.1° |
C2 | C3 | C17 | C16 | 112.0° | 109.5° |
C3 | C2 | C1 | O2 | 6.6° | 0.1° |
C3 | C2 | C17 | H1 | 105.7° | 107.3° |
C2 | C3 | C17 | H2 | 106.5° | 107.4° |
C3 | C2 | C17 | H14 | 107.5° | 106.7° |
C2 | C3 | C4 | H3 | 132.0° | 150.8° |
C2 | C3 | C4 | H4 | 107.6° | 31.0° |
C3 | C4 | C5 | H3 | 119.8° | 120.1° |
C3 | C4 | C5 | H4 | 119.8° | 120.0° |
C3 | C4 | C5 | N1 | 55.8° | 54.1° |
C4 | C3 | C17 | C16 | 3.1° | 4.8° |
C4 | C3 | C17 | H2 | 138.4° | 147.9° |
C4 | C3 | C2 | H1 | 6.3° | 2.9° |
C4 | C3 | C17 | H14 | 137.6° | 148.6° |
C3 | C4 | H3 | H4 | 120.6° | 119.9° |
C3 | C4 | C5 | H5 | 176.1° | 65.6° |
C3 | C4 | C5 | H6 | 64.6° | 173.8° |
C4 | C5 | N1 | H5 | 120.4° | 119.7° |
C4 | C5 | N1 | H6 | 120.4° | 119.7° |
C4 | C5 | N1 | C6 | 154.2° | 160.4° |
C4 | C5 | N1 | C16 | 2.7° | 76.1° |
C5 | C4 | C3 | C17 | 55.8° | 20.7° |
C5 | C4 | C3 | H2 | 165.9° | 127.7° |
C5 | C4 | H3 | H4 | 120.6° | 119.9° |
C4 | C5 | H5 | H6 | 118.9° | 120.4° |
C5 | N1 | C6 | C16 | 154.7° | 123.1° |
C5 | N1 | C6 | C7 | 154.0° | 56.0° |
C5 | N1 | C16 | C17 | 50.4° | 56.4° |
C5 | N1 | C6 | N4 | 25.0° | 124.0° |
C5 | N1 | C16 | H12 | 69.7° | 176.6° |
C5 | N1 | C16 | H13 | 170.4° | 63.9° |
N1 | C5 | C4 | H3 | 64.0° | 174.2° |
N1 | C5 | C4 | H4 | 175.6° | 65.9° |
N1 | C5 | H5 | H6 | 118.8° | 120.4° |
N1 | C6 | C7 | N4 | 179.0° | 180.0° |
N1 | C6 | C7 | C8 | 0.3° | 0.0° |
N1 | C6 | N4 | C15 | 179.4° | 180.0° |
C6 | N1 | C16 | C17 | 155.1° | 179.9° |
N1 | C6 | C7 | C14 | 179.0° | 180.0° |
C6 | N1 | C16 | H12 | 84.8° | 59.9° |
C6 | N1 | C16 | H13 | 35.1° | 59.7° |
C6 | N1 | C5 | H5 | 33.8° | 79.9° |
C6 | N1 | C5 | H6 | 85.4° | 40.7° |
C6 | C7 | C8 | C14 | 179.3° | 180.0° |
C6 | C7 | C8 | C9 | 179.8° | 180.0° |
C6 | C7 | C14 | N2 | 180.0° | 180.0° |
C6 | C7 | C14 | N3 | 0.3° | 0.0° |
C7 | C6 | N4 | C15 | 0.3° | 0.0° |
C7 | C6 | N1 | C16 | 51.3° | 179.1° |
C6 | C7 | C8 | C13 | 0.3° | 0.6° |
C7 | C8 | C9 | C13 | 180.0° | 179.5° |
C7 | C8 | C9 | C10 | 179.7° | 180.0° |
C7 | C8 | C13 | C12 | 179.7° | 179.7° |
C7 | C8 | C9 | N2 | 0.2° | 0.0° |
C8 | C7 | C14 | N2 | 0.5° | 0.0° |
C8 | C7 | C14 | N3 | 179.8° | 180.0° |
C8 | C7 | C6 | N4 | 179.3° | 180.0° |
C7 | C8 | C13 | H9 | 0.3° | 0.4° |
C8 | C9 | C10 | N2 | 179.8° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.5° |
C9 | C8 | C13 | C12 | 0.3° | 0.3° |
C8 | C9 | N2 | C14 | 0.1° | 0.0° |
C9 | C8 | C7 | C14 | 0.4° | 0.0° |
C8 | C9 | C10 | H7 | 179.9° | 179.8° |
C9 | C8 | C13 | H9 | 179.7° | 179.7° |
C8 | C9 | N2 | H10 | 179.9° | 180.0° |
C9 | C10 | C11 | H7 | 180.0° | 179.8° |
C9 | C10 | C11 | C12 | 0.1° | 0.2° |
C9 | C10 | C11 | F1 | 179.9° | 179.8° |
C10 | C9 | N2 | C14 | 179.9° | 180.0° |
C10 | C9 | C8 | C13 | 0.3° | 0.5° |
C10 | C9 | N2 | H10 | 0.1° | 0.0° |
C10 | C11 | C12 | F1 | 179.8° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.0° |
C11 | C10 | C9 | N2 | 179.9° | 179.6° |
C10 | C11 | C12 | H8 | 179.8° | 180.0° |
C11 | C12 | C13 | H8 | 180.0° | 180.0° |
C11 | C12 | C13 | C8 | 0.0° | 0.1° |
C12 | C11 | C10 | H7 | 179.9° | 180.0° |
C11 | C12 | C13 | H9 | 180.0° | 180.0° |
C13 | C12 | C11 | F1 | 179.9° | 180.0° |
C12 | C13 | C8 | H9 | 180.0° | 179.9° |
F1 | C11 | C10 | H7 | 0.1° | 0.0° |
F1 | C11 | C12 | H8 | 0.1° | 0.0° |
C9 | N2 | C14 | H10 | 180.0° | 180.0° |
C9 | N2 | C14 | N3 | 179.9° | 179.9° |
C9 | N2 | C14 | C7 | 0.3° | 0.0° |
N2 | C9 | C8 | C13 | 179.8° | 179.5° |
N2 | C9 | C10 | H7 | 0.0° | 0.2° |
N2 | C14 | N3 | C7 | 179.7° | 179.9° |
N2 | C14 | N3 | C15 | 180.0° | 180.0° |
C14 | N3 | C15 | N4 | 0.1° | 0.0° |
C14 | N3 | C15 | H11 | 179.9° | 180.0° |
N3 | C14 | N2 | H10 | 0.1° | 0.1° |
N3 | C15 | N4 | H11 | 180.0° | 180.0° |
N3 | C15 | N4 | C6 | 0.2° | 0.0° |
C15 | N3 | C14 | C7 | 0.3° | 0.0° |
N1 | C16 | C17 | H12 | 120.0° | 120.3° |
N1 | C16 | C17 | H13 | 120.0° | 120.1° |
N1 | C16 | C17 | C2 | 18.5° | 49.4° |
N1 | C16 | C17 | C3 | 49.1° | 21.3° |
C16 | N1 | C6 | N4 | 129.6° | 0.9° |
N1 | C16 | H12 | H13 | 119.9° | 119.4° |
N1 | C16 | C17 | H14 | 170.2° | 165.6° |
C16 | N1 | C5 | H5 | 123.1° | 43.6° |
C16 | N1 | C5 | H6 | 117.6° | 164.1° |
C16 | C17 | C2 | H14 | 151.7° | 144.4° |
C16 | C17 | C3 | H14 | 140.7° | 143.8° |
C16 | C17 | C2 | H1 | 4.9° | 1.6° |
C16 | C17 | C3 | H2 | 141.5° | 143.1° |
C17 | C16 | H12 | H13 | 119.9° | 119.6° |
O2 | C1 | C2 | C17 | 75.3° | 68.3° |
O2 | C1 | C2 | H1 | 132.3° | 145.8° |
O2 | C1 | O1 | H15 | 0.0° | 0.2° |
C2 | C17 | C16 | H12 | 138.6° | 70.8° |
C2 | C17 | C16 | H13 | 101.5° | 169.6° |
C3 | C17 | C16 | H12 | 70.9° | 141.5° |
C3 | C17 | C16 | H13 | 169.1° | 98.9° |
C17 | C3 | C4 | H3 | 64.0° | 140.8° |
C17 | C3 | C4 | H4 | 175.5° | 99.4° |
N4 | C6 | C7 | C14 | 0.0° | 0.0° |
C6 | N4 | C15 | H11 | 179.8° | 180.0° |
C14 | C7 | C8 | C13 | 179.6° | 179.4° |
C7 | C14 | N2 | H10 | 179.7° | 180.0° |
C8 | C13 | C12 | H8 | 180.0° | 179.9° |
H1 | C2 | C3 | H2 | 147.3° | 145.4° |
H1 | C2 | C17 | H14 | 146.8° | 145.9° |
H2 | C3 | C17 | H14 | 0.7° | 0.7° |
H2 | C3 | C4 | H3 | 74.3° | 7.6° |
H2 | C3 | C4 | H4 | 46.1° | 112.2° |
H8 | C12 | C13 | H9 | 0.0° | 0.0° |
H12 | C16 | C17 | H14 | 69.8° | 74.1° |
H13 | C16 | C17 | H14 | 50.1° | 45.5° |
H3 | C4 | C5 | H5 | 56.3° | 54.4° |
H3 | C4 | C5 | H6 | 175.6° | 66.1° |
H4 | C4 | C5 | H5 | 64.1° | 174.3° |
H4 | C4 | C5 | H6 | 55.2° | 53.8° |