QJ6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
C6 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
C11 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | N | sing | 1.40Å | 1.40Å | |
N | C2 | sing | 1.35Å | 1.35Å | |
O | C | sing | 1.43Å | 1.43Å | |
O | C1 | sing | 1.43Å | 1.42Å | |
C2 | C1 | sing | 1.51Å | 1.53Å | |
C2 | O1 | doub | 1.21Å | 1.23Å | |
C1 | C12 | sing | 1.51Å | 1.51Å | |
C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | CL1 | sing | 1.74Å | 1.73Å | |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | CL | sing | 1.74Å | 1.73Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
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 | |
C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C7 | C6 | 120.6° | 119.5° |
C7 | C8 | C9 | 120.6° | 121.1° |
C8 | C7 | H3 | 119.7° | 120.2° |
C7 | C8 | H4 | 119.7° | 119.4° |
C7 | C6 | C5 | 123.3° | 122.0° |
C7 | C6 | C11 | 119.1° | 119.3° |
C6 | C7 | H3 | 119.7° | 120.2° |
C8 | C9 | C10 | 120.6° | 121.0° |
C9 | C8 | H4 | 119.7° | 119.5° |
C8 | C9 | H14 | 119.7° | 119.5° |
C6 | C5 | N1 | 124.3° | 120.2° |
C5 | C6 | C11 | 117.6° | 118.7° |
C6 | C5 | H2 | 117.8° | 119.9° |
C5 | N1 | C4 | 117.6° | 122.9° |
N1 | C5 | H2 | 117.8° | 119.9° |
C6 | C11 | C10 | 118.1° | 119.6° |
C6 | C11 | C3 | 118.0° | 118.2° |
N1 | C4 | C3 | 124.7° | 121.6° |
N1 | C4 | H1 | 117.6° | 119.2° |
C9 | C10 | C11 | 120.9° | 119.5° |
C9 | C10 | H5 | 119.6° | 120.3° |
C10 | C9 | H14 | 119.7° | 119.5° |
C10 | C11 | C3 | 123.9° | 122.2° |
C11 | C10 | H5 | 119.5° | 120.2° |
C11 | C3 | C4 | 117.8° | 118.4° |
C11 | C3 | N | 118.6° | 120.8° |
C4 | C3 | N | 123.3° | 120.8° |
C3 | C4 | H1 | 117.7° | 119.2° |
C3 | N | C2 | 127.2° | 120.0° |
C3 | N | H13 | 116.4° | 120.0° |
N | C2 | C1 | 115.3° | 120.0° |
N | C2 | O1 | 123.9° | 120.0° |
C2 | N | H13 | 116.4° | 120.0° |
C | O | C1 | 113.6° | 114.0° |
O | C | H10 | 109.5° | 109.5° |
O | C | H11 | 109.5° | 109.5° |
O | C | H12 | 109.5° | 109.5° |
O | C1 | C2 | 116.5° | 109.5° |
O | C1 | C12 | 114.5° | 109.5° |
O | C1 | H9 | 104.7° | 109.5° |
C1 | C2 | O1 | 120.7° | 120.0° |
C2 | C1 | C12 | 111.8° | 109.5° |
C2 | C1 | H9 | 103.7° | 109.5° |
C1 | C12 | C17 | 120.0° | 120.0° |
C1 | C12 | C13 | 121.1° | 120.0° |
C12 | C1 | H9 | 103.8° | 109.5° |
C17 | C12 | C13 | 118.9° | 120.0° |
C12 | C17 | C16 | 120.3° | 120.0° |
C12 | C17 | H7 | 119.9° | 120.0° |
C12 | C13 | C14 | 120.9° | 120.0° |
C12 | C13 | H6 | 119.5° | 119.9° |
C17 | C16 | CL1 | 118.8° | 120.0° |
C17 | C16 | C15 | 120.1° | 120.0° |
C16 | C17 | H7 | 119.8° | 120.0° |
C13 | C14 | C15 | 119.8° | 120.0° |
C14 | C13 | H6 | 119.5° | 120.0° |
C13 | C14 | H8 | 120.1° | 120.0° |
CL1 | C16 | C15 | 120.9° | 120.0° |
C16 | C15 | C14 | 119.9° | 120.0° |
C16 | C15 | CL | 121.1° | 120.0° |
C14 | C15 | CL | 118.9° | 120.0° |
C15 | C14 | H8 | 120.1° | 120.0° |
H10 | C | H11 | 109.4° | 109.5° |
H10 | C | H12 | 109.4° | 109.4° |
H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C7 | C6 | H3 | 180.0° | 180.0° |
C7 | C8 | C9 | H4 | 180.0° | 179.9° |
C8 | C7 | C6 | C5 | 177.7° | 180.0° |
C8 | C7 | C6 | C11 | 0.7° | 0.1° |
C7 | C8 | C9 | C10 | 0.0° | 0.0° |
C7 | C8 | C9 | H14 | 179.9° | 180.0° |
C6 | C7 | C8 | C9 | 0.5° | 0.1° |
C7 | C6 | C5 | C11 | 178.5° | 180.0° |
C7 | C6 | C5 | N1 | 178.8° | 180.0° |
C7 | C6 | C11 | C10 | 0.5° | 0.0° |
C7 | C6 | C11 | C3 | 178.6° | 180.0° |
C7 | C6 | C5 | H2 | 1.2° | 0.0° |
C6 | C7 | C8 | H4 | 179.6° | 180.0° |
C8 | C9 | C10 | H14 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.2° | 0.0° |
C9 | C8 | C7 | H3 | 179.5° | 180.0° |
C8 | C9 | C10 | H5 | 179.7° | 179.9° |
C6 | C5 | N1 | H2 | 180.0° | 180.0° |
C6 | C5 | N1 | C4 | 0.1° | 0.0° |
C5 | C6 | C11 | C10 | 178.0° | 180.0° |
C5 | C6 | C11 | C3 | 0.1° | 0.1° |
C5 | C6 | C7 | H3 | 2.3° | 0.0° |
N1 | C5 | C6 | C11 | 0.3° | 0.1° |
C5 | N1 | C4 | C3 | 0.9° | 0.0° |
C5 | N1 | C4 | H1 | 179.1° | 180.0° |
C6 | C11 | C10 | C9 | 0.0° | 0.0° |
C6 | C11 | C10 | C3 | 178.0° | 180.0° |
C6 | C11 | C3 | C4 | 0.6° | 0.0° |
C6 | C11 | C3 | N | 173.7° | 180.0° |
C11 | C6 | C5 | H2 | 179.7° | 180.0° |
C11 | C6 | C7 | H3 | 179.3° | 180.0° |
C6 | C11 | C10 | H5 | 180.0° | 179.9° |
N1 | C4 | C3 | C11 | 1.1° | 0.0° |
N1 | C4 | C3 | H1 | 180.0° | 180.0° |
N1 | C4 | C3 | N | 172.8° | 180.0° |
C4 | N1 | C5 | H2 | 179.9° | 180.0° |
C9 | C10 | C11 | H5 | 180.0° | 179.9° |
C9 | C10 | C11 | C3 | 178.0° | 180.0° |
C10 | C9 | C8 | H4 | 179.9° | 180.0° |
C10 | C11 | C3 | C4 | 178.6° | 180.0° |
C10 | C11 | C3 | N | 4.3° | 0.0° |
C11 | C10 | C9 | H14 | 179.7° | 180.0° |
C11 | C3 | C4 | N | 174.0° | 180.0° |
C11 | C3 | N | C2 | 91.8° | 145.3° |
C11 | C3 | C4 | H1 | 178.8° | 180.0° |
C3 | C11 | C10 | H5 | 2.0° | 0.0° |
C11 | C3 | N | H13 | 88.2° | 34.6° |
C4 | C3 | N | C2 | 82.1° | 34.6° |
C4 | C3 | N | H13 | 97.8° | 145.4° |
C3 | N | C2 | H13 | 180.0° | 180.0° |
C3 | N | C2 | C1 | 168.8° | 175.6° |
C3 | N | C2 | O1 | 6.9° | 4.5° |
N | C3 | C4 | H1 | 7.2° | 0.0° |
N | C2 | C1 | O | 61.0° | 175.0° |
N | C2 | C1 | O1 | 175.9° | 179.9° |
N | C2 | C1 | C12 | 164.7° | 64.9° |
N | C2 | C1 | H9 | 53.4° | 55.0° |
C | O | C1 | C2 | 47.1° | 150.0° |
C | O | C1 | C12 | 86.0° | 90.0° |
C | O | C1 | H9 | 161.0° | 30.0° |
O | C | H10 | H11 | 120.0° | 120.0° |
O | C | H10 | H12 | 120.0° | 120.0° |
O | C | H11 | H12 | 120.0° | 120.0° |
O | C1 | C2 | C12 | 134.4° | 120.0° |
O | C1 | C2 | H9 | 114.4° | 120.0° |
O | C1 | C2 | O1 | 123.2° | 5.0° |
O | C1 | C12 | H9 | 113.5° | 120.0° |
O | C1 | C12 | C17 | 121.2° | 145.0° |
O | C1 | C12 | C13 | 60.3° | 35.0° |
C1 | O | C | H10 | 180.0° | 180.0° |
C1 | O | C | H11 | 60.0° | 60.0° |
C1 | O | C | H12 | 60.0° | 60.0° |
C2 | C1 | C12 | H9 | 111.1° | 120.0° |
C2 | C1 | C12 | C17 | 103.5° | 95.0° |
C2 | C1 | C12 | C13 | 75.0° | 85.0° |
C1 | C2 | N | H13 | 11.2° | 4.4° |
O1 | C2 | C1 | C12 | 11.2° | 115.0° |
O1 | C2 | C1 | H9 | 122.4° | 125.0° |
O1 | C2 | N | H13 | 173.1° | 175.5° |
C1 | C12 | C17 | C13 | 178.5° | 180.0° |
C1 | C12 | C17 | C16 | 177.6° | 179.5° |
C1 | C12 | C13 | C14 | 178.7° | 180.0° |
C1 | C12 | C13 | H6 | 1.3° | 0.3° |
C1 | C12 | C17 | H7 | 2.4° | 0.3° |
C12 | C17 | C16 | H7 | 180.0° | 179.1° |
C17 | C12 | C13 | C14 | 0.2° | 0.0° |
C12 | C17 | C16 | CL1 | 173.1° | 179.2° |
C12 | C17 | C16 | C15 | 1.9° | 0.8° |
C17 | C12 | C13 | H6 | 179.9° | 179.7° |
C17 | C12 | C1 | H9 | 7.6° | 25.0° |
C13 | C12 | C17 | C16 | 0.9° | 0.6° |
C12 | C13 | C14 | H6 | 180.0° | 179.7° |
C12 | C13 | C14 | C15 | 0.2° | 0.2° |
C13 | C12 | C17 | H7 | 179.1° | 179.7° |
C12 | C13 | C14 | H8 | 179.8° | 179.7° |
C13 | C12 | C1 | H9 | 173.9° | 155.0° |
C17 | C16 | CL1 | C15 | 175.0° | 180.0° |
C17 | C16 | C15 | C14 | 1.9° | 0.6° |
C17 | C16 | C15 | CL | 178.9° | 179.5° |
C13 | C14 | C15 | C16 | 0.8° | 0.0° |
C13 | C14 | C15 | H8 | 180.0° | 180.0° |
C13 | C14 | C15 | CL | 179.9° | 180.0° |
CL1 | C16 | C15 | C14 | 173.1° | 179.4° |
CL1 | C16 | C15 | CL | 6.2° | 0.5° |
CL1 | C16 | C17 | H7 | 6.9° | 0.0° |
C16 | C15 | C14 | CL | 179.2° | 179.9° |
C15 | C16 | C17 | H7 | 178.1° | 180.0° |
C16 | C15 | C14 | H8 | 179.1° | 180.0° |
C15 | C14 | C13 | H6 | 179.8° | 180.0° |
CL | C15 | C14 | H8 | 0.1° | 0.1° |
H3 | C7 | C8 | H4 | 0.4° | 0.0° |
H4 | C8 | C9 | H14 | 0.1° | 0.0° |
H5 | C10 | C9 | H14 | 0.3° | 0.1° |
H6 | C13 | C14 | H8 | 0.1° | 0.0° |
H10 | C | H11 | H12 | 119.9° | 119.9° |