QEX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
C10 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
C11 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
N1 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | N | sing | 1.40Å | 1.42Å | |
N | C7 | sing | 1.35Å | 1.35Å | |
C7 | C6 | sing | 1.51Å | 1.52Å | |
C7 | O | doub | 1.21Å | 1.23Å | |
C6 | C5 | sing | 1.51Å | 1.51Å | |
C5 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C | sing | 1.51Å | 1.51Å | |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C3 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
N | H13 | sing | 0.97Å | 1.00Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C12 | C11 | 120.7° | 119.6° |
C12 | C13 | C14 | 120.6° | 121.0° |
C12 | C13 | H5 | 119.7° | 119.5° |
C13 | C12 | H15 | 119.7° | 120.2° |
C12 | C11 | C10 | 123.2° | 122.0° |
C12 | C11 | C16 | 119.0° | 119.3° |
C11 | C12 | H15 | 119.7° | 120.2° |
C13 | C14 | C15 | 120.7° | 121.0° |
C14 | C13 | H5 | 119.7° | 119.5° |
C13 | C14 | H14 | 119.7° | 119.5° |
C11 | C10 | N1 | 124.3° | 120.2° |
C10 | C11 | C16 | 117.7° | 118.7° |
C11 | C10 | H4 | 117.9° | 119.9° |
C10 | N1 | C9 | 117.5° | 122.9° |
N1 | C10 | H4 | 117.9° | 119.9° |
C11 | C16 | C15 | 118.1° | 119.6° |
C11 | C16 | C8 | 118.0° | 118.2° |
N1 | C9 | C8 | 125.2° | 121.5° |
N1 | C9 | H16 | 117.4° | 119.2° |
C14 | C15 | C16 | 120.9° | 119.5° |
C14 | C15 | H6 | 119.6° | 120.3° |
C15 | C14 | H14 | 119.6° | 119.5° |
C15 | C16 | C8 | 123.9° | 122.2° |
C16 | C15 | H6 | 119.5° | 120.2° |
C16 | C8 | C9 | 117.3° | 118.5° |
C16 | C8 | N | 118.5° | 120.8° |
C9 | C8 | N | 124.0° | 120.8° |
C8 | C9 | H16 | 117.4° | 119.2° |
C8 | N | C7 | 128.0° | 120.0° |
C8 | N | H13 | 116.0° | 120.0° |
N | C7 | C6 | 114.7° | 120.0° |
N | C7 | O | 123.5° | 120.0° |
C7 | N | H13 | 116.0° | 120.0° |
C6 | C7 | O | 121.8° | 120.0° |
C7 | C6 | C5 | 113.6° | 109.5° |
C7 | C6 | H2 | 108.4° | 109.4° |
C7 | C6 | H3 | 108.4° | 109.5° |
C6 | C5 | C17 | 120.2° | 120.0° |
C6 | C5 | C4 | 121.1° | 120.0° |
C5 | C6 | H2 | 108.4° | 109.5° |
C5 | C6 | H3 | 108.4° | 109.5° |
C17 | C5 | C4 | 118.6° | 120.0° |
C5 | C17 | C1 | 121.8° | 120.0° |
C5 | C17 | H7 | 119.1° | 120.0° |
C5 | C4 | C3 | 120.6° | 120.0° |
C5 | C4 | H1 | 119.7° | 120.0° |
C17 | C1 | C | 120.7° | 119.9° |
C17 | C1 | C2 | 118.3° | 120.0° |
C1 | C17 | H7 | 119.1° | 120.0° |
C4 | C3 | C2 | 119.9° | 120.0° |
C3 | C4 | H1 | 119.7° | 120.0° |
C4 | C3 | H8 | 120.1° | 120.0° |
C | C1 | C2 | 121.0° | 120.0° |
C1 | C | H10 | 109.5° | 109.5° |
C1 | C | H11 | 109.5° | 109.4° |
C1 | C | H12 | 109.5° | 109.5° |
C1 | C2 | C3 | 120.8° | 120.0° |
C1 | C2 | H9 | 119.6° | 120.0° |
C2 | C3 | H8 | 120.1° | 120.0° |
C3 | C2 | H9 | 119.6° | 120.0° |
H2 | C6 | H3 | 109.5° | 109.5° |
H10 | C | H11 | 109.5° | 109.4° |
H10 | C | H12 | 109.4° | 109.5° |
H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C12 | C11 | H15 | 180.0° | 179.9° |
C12 | C13 | C14 | H5 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 179.3° | 180.0° |
C13 | C12 | C11 | C16 | 0.4° | 0.1° |
C12 | C13 | C14 | C15 | 0.2° | 0.0° |
C12 | C13 | C14 | H14 | 179.8° | 180.0° |
C11 | C12 | C13 | C14 | 0.0° | 0.1° |
C12 | C11 | C10 | C16 | 179.7° | 179.9° |
C12 | C11 | C10 | N1 | 180.0° | 179.9° |
C12 | C11 | C16 | C15 | 0.6° | 0.0° |
C12 | C11 | C16 | C8 | 179.2° | 179.9° |
C12 | C11 | C10 | H4 | 0.0° | 0.1° |
C11 | C12 | C13 | H5 | 180.0° | 179.9° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.0° | 0.0° |
C13 | C14 | C15 | H6 | 180.0° | 180.0° |
C14 | C13 | C12 | H15 | 180.0° | 180.0° |
C11 | C10 | N1 | H4 | 180.0° | 180.0° |
C11 | C10 | N1 | C9 | 0.0° | 0.0° |
C10 | C11 | C16 | C15 | 179.1° | 179.9° |
C10 | C11 | C16 | C8 | 1.1° | 0.0° |
C10 | C11 | C12 | H15 | 0.7° | 0.1° |
N1 | C10 | C11 | C16 | 0.3° | 0.0° |
C10 | N1 | C9 | C8 | 0.6° | 0.1° |
C10 | N1 | C9 | H16 | 179.4° | 180.0° |
C11 | C16 | C15 | C14 | 0.4° | 0.1° |
C11 | C16 | C15 | C8 | 179.8° | 179.9° |
C11 | C16 | C8 | C9 | 1.5° | 0.0° |
C11 | C16 | C8 | N | 174.3° | 180.0° |
C16 | C11 | C10 | H4 | 179.7° | 180.0° |
C11 | C16 | C15 | H6 | 179.6° | 180.0° |
C16 | C11 | C12 | H15 | 179.6° | 180.0° |
N1 | C9 | C8 | C16 | 1.3° | 0.1° |
N1 | C9 | C8 | H16 | 180.0° | 179.9° |
N1 | C9 | C8 | N | 174.3° | 180.0° |
C9 | N1 | C10 | H4 | 180.0° | 180.0° |
C14 | C15 | C16 | H6 | 180.0° | 179.9° |
C14 | C15 | C16 | C8 | 179.4° | 180.0° |
C15 | C14 | C13 | H5 | 179.8° | 180.0° |
C15 | C16 | C8 | C9 | 178.7° | 180.0° |
C15 | C16 | C8 | N | 5.5° | 0.1° |
C16 | C15 | C14 | H14 | 180.0° | 180.0° |
C16 | C8 | C9 | N | 175.6° | 180.0° |
C16 | C8 | N | C7 | 98.9° | 145.4° |
C8 | C16 | C15 | H6 | 0.6° | 0.1° |
C16 | C8 | N | H13 | 81.1° | 34.6° |
C16 | C8 | C9 | H16 | 178.6° | 180.0° |
C9 | C8 | N | C7 | 76.6° | 34.6° |
C9 | C8 | N | H13 | 103.4° | 145.4° |
C8 | N | C7 | H13 | 180.0° | 180.0° |
C8 | N | C7 | C6 | 176.7° | 175.5° |
C8 | N | C7 | O | 2.9° | 4.4° |
N | C8 | C9 | H16 | 5.8° | 0.0° |
N | C7 | C6 | O | 179.6° | 179.9° |
N | C7 | C6 | C5 | 170.0° | 180.0° |
N | C7 | C6 | H2 | 69.4° | 60.0° |
N | C7 | C6 | H3 | 49.3° | 60.0° |
C7 | C6 | C5 | H2 | 120.6° | 119.9° |
C7 | C6 | C5 | H3 | 120.6° | 120.0° |
C7 | C6 | C5 | C17 | 71.0° | 90.0° |
C7 | C6 | C5 | C4 | 106.0° | 90.0° |
C7 | C6 | H2 | H3 | 118.1° | 120.0° |
C6 | C7 | N | H13 | 3.3° | 4.5° |
O | C7 | C6 | C5 | 10.4° | 0.1° |
O | C7 | C6 | H2 | 110.2° | 120.0° |
O | C7 | C6 | H3 | 131.1° | 119.9° |
O | C7 | N | H13 | 177.1° | 175.6° |
C6 | C5 | C17 | C4 | 177.1° | 180.0° |
C6 | C5 | C17 | C1 | 175.1° | 180.0° |
C6 | C5 | C4 | C3 | 175.2° | 179.9° |
C6 | C5 | C4 | H1 | 4.8° | 0.3° |
C5 | C6 | H2 | H3 | 118.1° | 120.0° |
C6 | C5 | C17 | H7 | 4.8° | 0.0° |
C5 | C17 | C1 | H7 | 180.0° | 180.0° |
C17 | C5 | C4 | C3 | 1.8° | 0.1° |
C5 | C17 | C1 | C | 178.3° | 180.0° |
C5 | C17 | C1 | C2 | 0.2° | 0.2° |
C17 | C5 | C4 | H1 | 178.2° | 179.7° |
C17 | C5 | C6 | H2 | 168.4° | 150.0° |
C17 | C5 | C6 | H3 | 49.6° | 30.0° |
C4 | C5 | C17 | C1 | 1.9° | 0.0° |
C5 | C4 | C3 | H1 | 180.0° | 179.6° |
C5 | C4 | C3 | C2 | 0.0° | 0.4° |
C4 | C5 | C6 | H2 | 14.6° | 30.0° |
C4 | C5 | C6 | H3 | 133.3° | 150.0° |
C4 | C5 | C17 | H7 | 178.1° | 180.0° |
C5 | C4 | C3 | H8 | 179.9° | 179.6° |
C17 | C1 | C | C2 | 178.0° | 179.8° |
C17 | C1 | C2 | C3 | 1.6° | 0.5° |
C17 | C1 | C2 | H9 | 178.4° | 179.9° |
C17 | C1 | C | H10 | 91.0° | 90.0° |
C17 | C1 | C | H11 | 149.0° | 150.0° |
C17 | C1 | C | H12 | 29.0° | 30.0° |
C4 | C3 | C2 | C1 | 1.7° | 0.6° |
C4 | C3 | C2 | H8 | 180.0° | 180.0° |
C4 | C3 | C2 | H9 | 178.3° | 180.0° |
C | C1 | C2 | C3 | 176.4° | 179.7° |
C | C1 | C17 | H7 | 1.7° | 0.0° |
C | C1 | C2 | H9 | 3.6° | 0.3° |
C1 | C | H10 | H11 | 120.0° | 119.9° |
C1 | C | H10 | H12 | 120.0° | 120.1° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C1 | C2 | C3 | H9 | 180.0° | 179.4° |
C2 | C1 | C17 | H7 | 179.8° | 179.7° |
C1 | C2 | C3 | H8 | 178.3° | 179.4° |
C2 | C1 | C | H10 | 91.0° | 90.2° |
C2 | C1 | C | H11 | 29.0° | 29.7° |
C2 | C1 | C | H12 | 149.0° | 149.7° |
C2 | C3 | C4 | H1 | 180.0° | 180.0° |
H1 | C4 | C3 | H8 | 0.1° | 0.0° |
H5 | C13 | C14 | H14 | 0.2° | 0.0° |
H5 | C13 | C12 | H15 | 0.0° | 0.0° |
H6 | C15 | C14 | H14 | 0.0° | 0.0° |
H8 | C3 | C2 | H9 | 1.7° | 0.0° |
H10 | C | H11 | H12 | 120.0° | 120.0° |