S4Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | N | sing | 1.46Å | 1.45Å | |
C6 | C7 | sing | 1.54Å | 1.53Å | |
C6 | C5 | sing | 1.55Å | 1.53Å | |
C7 | C8 | sing | 1.54Å | 1.46Å | |
N | C1 | sing | 1.38Å | 1.34Å | |
N2 | C1 | doub | 1.33Å | 1.35Å | Aromatic |
N2 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
O | C5 | sing | 1.43Å | 1.46Å | |
O | C4 | sing | 1.35Å | 1.34Å | |
C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C9 | sing | 1.55Å | 1.53Å | |
C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C8 | C9 | sing | 1.54Å | 1.52Å | |
C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C2 | N4 | sing | 1.36Å | 1.39Å | Aromatic |
N1 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
C3 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
N4 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
N3 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
N3 | C11 | sing | 1.47Å | 1.47Å | |
F | C17 | sing | 1.35Å | 1.35Å | |
C11 | C12 | sing | 1.51Å | 1.52Å | |
C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | F1 | sing | 1.35Å | 1.35Å | |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | H1 | sing | 1.09Å | 1.10Å | |
C7 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
N | H13 | sing | 0.97Å | 1.00Å | |
C | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C5 | H17 | sing | 1.09Å | 1.10Å | |
C6 | H18 | sing | 1.09Å | 1.10Å | |
C6 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | N | C1 | 125.4° | 120.1° |
C | N | H13 | 105.4° | 120.0° |
N | C | H14 | 109.5° | 109.5° |
N | C | H15 | 109.5° | 109.5° |
N | C | H16 | 109.5° | 109.4° |
C7 | C6 | C5 | 105.3° | 104.2° |
C6 | C7 | C8 | 104.4° | 106.6° |
C6 | C7 | H1 | 110.7° | 110.0° |
C6 | C7 | H2 | 110.7° | 110.1° |
C7 | C6 | H18 | 110.5° | 110.5° |
C7 | C6 | H19 | 110.5° | 110.5° |
C6 | C5 | O | 108.9° | 110.7° |
C6 | C5 | C9 | 105.5° | 102.7° |
C6 | C5 | H17 | 111.2° | 110.9° |
C5 | C6 | H18 | 110.5° | 110.5° |
C5 | C6 | H19 | 110.5° | 110.4° |
C7 | C8 | C9 | 104.8° | 106.6° |
C8 | C7 | H1 | 110.7° | 110.0° |
C8 | C7 | H2 | 110.7° | 110.0° |
C7 | C8 | H3 | 110.6° | 110.0° |
C7 | C8 | H4 | 110.6° | 110.1° |
N | C1 | N2 | 120.2° | 120.7° |
N | C1 | C2 | 122.2° | 120.8° |
C1 | N | H13 | 105.3° | 120.0° |
C1 | N2 | C4 | 119.8° | 121.1° |
N2 | C1 | C2 | 117.6° | 118.6° |
N2 | C4 | O | 112.7° | 118.9° |
N2 | C4 | N1 | 127.7° | 122.3° |
C5 | O | C4 | 117.1° | 117.0° |
O | C5 | C9 | 107.7° | 110.8° |
O | C5 | H17 | 112.2° | 110.7° |
O | C4 | N1 | 119.6° | 118.9° |
C1 | C2 | C3 | 116.4° | 118.3° |
C1 | C2 | N4 | 133.0° | 134.6° |
C5 | C9 | C8 | 105.3° | 104.2° |
C5 | C9 | H5 | 110.5° | 110.5° |
C5 | C9 | H6 | 110.5° | 110.6° |
C9 | C5 | H17 | 111.1° | 110.7° |
C4 | N1 | C3 | 111.5° | 120.6° |
C9 | C8 | H3 | 110.6° | 110.0° |
C9 | C8 | H4 | 110.6° | 110.0° |
C8 | C9 | H5 | 110.5° | 110.5° |
C8 | C9 | H6 | 110.5° | 110.5° |
C3 | C2 | N4 | 110.6° | 107.1° |
C2 | C3 | N1 | 126.9° | 119.1° |
C2 | C3 | N3 | 105.9° | 106.0° |
C2 | N4 | C10 | 103.6° | 109.5° |
N1 | C3 | N3 | 127.2° | 134.9° |
C3 | N3 | C10 | 105.7° | 107.5° |
C3 | N3 | C11 | 126.9° | 126.3° |
N4 | C10 | N3 | 114.2° | 109.9° |
N4 | C10 | H7 | 122.9° | 125.0° |
C10 | N3 | C11 | 127.4° | 126.3° |
N3 | C10 | H7 | 122.9° | 125.0° |
N3 | C11 | C12 | 113.5° | 109.4° |
N3 | C11 | H8 | 108.5° | 109.5° |
N3 | C11 | H9 | 108.4° | 109.4° |
F | C17 | C12 | 117.6° | 120.0° |
F | C17 | C16 | 118.4° | 120.0° |
C11 | C12 | C17 | 122.7° | 120.0° |
C11 | C12 | C13 | 122.7° | 120.0° |
C12 | C11 | H8 | 108.5° | 109.5° |
C12 | C11 | H9 | 108.5° | 109.5° |
C12 | C17 | C16 | 124.0° | 119.9° |
C17 | C12 | C13 | 114.6° | 120.0° |
C17 | C16 | C15 | 118.4° | 120.0° |
C17 | C16 | H12 | 120.8° | 120.0° |
C12 | C13 | F1 | 117.4° | 120.0° |
C12 | C13 | C14 | 124.2° | 120.0° |
C16 | C15 | C14 | 120.2° | 120.1° |
C16 | C15 | H11 | 119.9° | 119.9° |
C15 | C16 | H12 | 120.8° | 120.0° |
F1 | C13 | C14 | 118.4° | 120.0° |
C13 | C14 | C15 | 118.4° | 120.0° |
C13 | C14 | H10 | 120.8° | 120.0° |
C15 | C14 | H10 | 120.8° | 120.0° |
C14 | C15 | H11 | 119.9° | 120.0° |
H1 | C7 | H2 | 109.5° | 110.1° |
H3 | C8 | H4 | 109.5° | 110.1° |
H5 | C9 | H6 | 109.5° | 110.5° |
H8 | C11 | H9 | 109.5° | 109.5° |
H14 | C | H15 | 109.5° | 109.5° |
H14 | C | H16 | 109.5° | 109.4° |
H15 | C | H16 | 109.4° | 109.4° |
H18 | C6 | H19 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | N | C1 | H13 | 122.1° | 179.9° |
C | N | C1 | N2 | 0.1° | 0.2° |
C | N | C1 | C2 | 179.8° | 179.9° |
N | C | H14 | H15 | 120.0° | 120.1° |
N | C | H14 | H16 | 120.0° | 120.0° |
N | C | H15 | H16 | 120.0° | 119.9° |
C7 | C6 | C5 | H18 | 119.4° | 118.7° |
C7 | C6 | C5 | H19 | 119.3° | 118.7° |
C6 | C7 | C8 | H1 | 119.2° | 119.2° |
C6 | C7 | C8 | H2 | 119.2° | 119.3° |
C7 | C6 | C5 | O | 104.2° | 156.3° |
C7 | C6 | C5 | C9 | 11.2° | 37.9° |
C6 | C7 | C8 | C9 | 39.1° | 0.0° |
C6 | C7 | H1 | H2 | 122.4° | 121.5° |
C6 | C7 | C8 | H3 | 80.1° | 119.3° |
C6 | C7 | C8 | H4 | 158.3° | 119.3° |
C7 | C6 | C5 | H17 | 131.8° | 80.4° |
C7 | C6 | H18 | H19 | 121.9° | 122.6° |
C5 | C6 | C7 | C8 | 31.2° | 23.6° |
C6 | C5 | O | C9 | 113.9° | 113.3° |
C6 | C5 | O | H17 | 123.5° | 123.4° |
C6 | C5 | O | C4 | 154.5° | 96.7° |
C6 | C5 | C9 | H17 | 120.6° | 118.5° |
C6 | C5 | C9 | C8 | 12.1° | 37.9° |
C5 | C6 | C7 | H1 | 150.4° | 142.9° |
C5 | C6 | C7 | H2 | 88.0° | 95.7° |
C6 | C5 | C9 | H5 | 107.3° | 156.6° |
C6 | C5 | C9 | H6 | 131.5° | 80.8° |
C5 | C6 | H18 | H19 | 121.9° | 122.6° |
C7 | C8 | C9 | C5 | 32.0° | 23.6° |
C7 | C8 | C9 | H3 | 119.2° | 119.3° |
C7 | C8 | C9 | H4 | 119.3° | 119.3° |
C8 | C7 | H1 | H2 | 122.3° | 121.4° |
C7 | C8 | H3 | H4 | 122.2° | 121.4° |
C7 | C8 | C9 | H5 | 87.3° | 142.3° |
C7 | C8 | C9 | H6 | 151.3° | 95.2° |
C8 | C7 | C6 | H18 | 150.6° | 95.1° |
C8 | C7 | C6 | H19 | 88.1° | 142.3° |
N | C1 | N2 | C2 | 180.0° | 179.7° |
N | C1 | N2 | C4 | 180.0° | 179.7° |
N | C1 | C2 | C3 | 179.8° | 179.8° |
N | C1 | C2 | N4 | 0.5° | 0.3° |
C1 | N | C | H14 | 180.0° | 59.9° |
C1 | N | C | H15 | 60.0° | 180.0° |
C1 | N | C | H16 | 60.0° | 60.1° |
C1 | N2 | C4 | O | 179.9° | 180.0° |
C1 | N2 | C4 | N1 | 0.1° | 0.0° |
N2 | C1 | C2 | C3 | 0.2° | 0.1° |
N2 | C1 | C2 | N4 | 179.6° | 180.0° |
N2 | C1 | N | H13 | 122.0° | 179.7° |
N2 | C4 | O | C5 | 177.7° | 0.1° |
N2 | C4 | O | N1 | 179.8° | 180.0° |
C4 | N2 | C1 | C2 | 0.0° | 0.0° |
N2 | C4 | N1 | C3 | 0.3° | 0.0° |
O | C5 | C9 | H17 | 123.2° | 123.2° |
C5 | O | C4 | N1 | 2.1° | 180.0° |
O | C5 | C9 | C8 | 128.3° | 156.2° |
O | C5 | C9 | H5 | 8.9° | 85.1° |
O | C5 | C9 | H6 | 112.4° | 37.5° |
O | C5 | C6 | H18 | 15.2° | 37.6° |
O | C5 | C6 | H19 | 136.5° | 85.1° |
C4 | O | C5 | C9 | 91.5° | 150.0° |
O | C4 | N1 | C3 | 179.9° | 179.9° |
C4 | O | C5 | H17 | 31.0° | 26.7° |
C1 | C2 | C3 | N4 | 179.5° | 179.9° |
C1 | C2 | C3 | N1 | 0.5° | 0.1° |
C1 | C2 | C3 | N3 | 179.7° | 180.0° |
C1 | C2 | N4 | C10 | 179.5° | 180.0° |
C2 | C1 | N | H13 | 58.0° | 0.1° |
C5 | C9 | C8 | H5 | 119.3° | 118.7° |
C5 | C9 | C8 | H6 | 119.4° | 118.8° |
C5 | C9 | C8 | H3 | 87.2° | 95.7° |
C5 | C9 | C8 | H4 | 151.2° | 142.9° |
C5 | C9 | H5 | H6 | 121.9° | 122.7° |
C9 | C5 | C6 | H18 | 130.5° | 80.8° |
C9 | C5 | C6 | H19 | 108.2° | 156.6° |
C4 | N1 | C3 | C2 | 0.5° | 0.1° |
C4 | N1 | C3 | N3 | 179.7° | 180.0° |
C9 | C8 | C7 | H1 | 158.3° | 119.3° |
C9 | C8 | C7 | H2 | 80.1° | 119.3° |
C9 | C8 | H3 | H4 | 122.2° | 121.4° |
C8 | C9 | H5 | H6 | 121.9° | 122.5° |
C8 | C9 | C5 | H17 | 108.5° | 80.5° |
C2 | C3 | N1 | N3 | 179.8° | 179.9° |
C3 | C2 | N4 | C10 | 0.1° | 0.0° |
C2 | C3 | N3 | C10 | 0.2° | 0.0° |
C2 | C3 | N3 | C11 | 180.0° | 179.9° |
N4 | C2 | C3 | N1 | 180.0° | 180.0° |
N4 | C2 | C3 | N3 | 0.2° | 0.0° |
C2 | N4 | C10 | N3 | 0.1° | 0.0° |
C2 | N4 | C10 | H7 | 180.0° | 180.0° |
N1 | C3 | N3 | C10 | 180.0° | 179.9° |
N1 | C3 | N3 | C11 | 0.1° | 0.0° |
C3 | N3 | C10 | N4 | 0.1° | 0.0° |
C3 | N3 | C10 | C11 | 179.9° | 179.9° |
C3 | N3 | C11 | C12 | 68.8° | 85.0° |
C3 | N3 | C10 | H7 | 179.9° | 180.0° |
C3 | N3 | C11 | H8 | 170.6° | 35.0° |
C3 | N3 | C11 | H9 | 51.8° | 155.0° |
N4 | C10 | N3 | H7 | 180.0° | 180.0° |
N4 | C10 | N3 | C11 | 180.0° | 180.0° |
C10 | N3 | C11 | C12 | 111.0° | 95.1° |
C10 | N3 | C11 | H8 | 9.6° | 144.9° |
C10 | N3 | C11 | H9 | 128.4° | 24.9° |
N3 | C11 | C12 | H8 | 120.6° | 120.0° |
N3 | C11 | C12 | H9 | 120.6° | 119.9° |
N3 | C11 | C12 | C17 | 116.7° | 90.3° |
N3 | C11 | C12 | C13 | 63.3° | 90.0° |
C11 | N3 | C10 | H7 | 0.0° | 0.1° |
N3 | C11 | H8 | H9 | 118.2° | 120.0° |
F | C17 | C12 | C11 | 0.2° | 0.0° |
F | C17 | C12 | C16 | 179.8° | 179.7° |
F | C17 | C12 | C13 | 179.7° | 179.7° |
F | C17 | C16 | C15 | 179.8° | 179.7° |
F | C17 | C16 | H12 | 0.2° | 0.0° |
C11 | C12 | C17 | C13 | 179.9° | 179.7° |
C11 | C12 | C17 | C16 | 180.0° | 179.7° |
C11 | C12 | C13 | F1 | 0.0° | 0.0° |
C11 | C12 | C13 | C14 | 180.0° | 180.0° |
C12 | C11 | H8 | H9 | 118.2° | 120.0° |
C12 | C17 | C16 | C15 | 0.0° | 0.6° |
C17 | C12 | C13 | F1 | 179.9° | 179.7° |
C17 | C12 | C13 | C14 | 0.1° | 0.2° |
C17 | C12 | C11 | H8 | 122.7° | 29.7° |
C17 | C12 | C11 | H9 | 3.8° | 149.8° |
C12 | C17 | C16 | H12 | 180.0° | 179.7° |
C16 | C17 | C12 | C13 | 0.1° | 0.6° |
C17 | C16 | C15 | H12 | 180.0° | 179.7° |
C17 | C16 | C15 | C14 | 0.0° | 0.3° |
C17 | C16 | C15 | H11 | 180.0° | 179.8° |
C12 | C13 | F1 | C14 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.1° | 0.1° |
C13 | C12 | C11 | H8 | 57.3° | 150.0° |
C13 | C12 | C11 | H9 | 176.1° | 30.0° |
C12 | C13 | C14 | H10 | 179.9° | 180.0° |
C16 | C15 | C14 | C13 | 0.0° | 0.0° |
C16 | C15 | C14 | H11 | 180.0° | 179.9° |
C16 | C15 | C14 | H10 | 180.0° | 180.0° |
F1 | C13 | C14 | C15 | 179.9° | 180.0° |
F1 | C13 | C14 | H10 | 0.1° | 0.1° |
C13 | C14 | C15 | H10 | 180.0° | 179.9° |
C13 | C14 | C15 | H11 | 180.0° | 179.9° |
C14 | C15 | C16 | H12 | 180.0° | 180.0° |
H1 | C7 | C8 | H3 | 39.0° | 121.5° |
H1 | C7 | C8 | H4 | 82.5° | 0.0° |
H1 | C7 | C6 | H18 | 90.2° | 24.2° |
H1 | C7 | C6 | H19 | 31.1° | 98.5° |
H2 | C7 | C8 | H3 | 160.6° | 0.0° |
H2 | C7 | C8 | H4 | 39.1° | 121.4° |
H2 | C7 | C6 | H18 | 31.4° | 145.6° |
H2 | C7 | C6 | H19 | 152.7° | 23.0° |
H3 | C8 | C9 | H5 | 153.4° | 23.0° |
H3 | C8 | C9 | H6 | 32.1° | 145.5° |
H4 | C8 | C9 | H5 | 31.9° | 98.4° |
H4 | C8 | C9 | H6 | 89.4° | 24.1° |
H5 | C9 | C5 | H17 | 132.1° | 38.1° |
H6 | C9 | C5 | H17 | 10.8° | 160.8° |
H10 | C14 | C15 | H11 | 0.1° | 0.0° |
H11 | C15 | C16 | H12 | 0.0° | 0.1° |
H13 | N | C | H14 | 57.9° | 120.0° |
H13 | N | C | H15 | 62.1° | 0.1° |
H13 | N | C | H16 | 177.9° | 120.0° |
H14 | C | H15 | H16 | 120.0° | 119.9° |
H17 | C5 | C6 | H18 | 108.9° | 160.9° |
H17 | C5 | C6 | H19 | 12.4° | 38.3° |