A7X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C14 | doub | 1.21Å | 1.31Å | |
C12 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | O2 | sing | 1.35Å | 1.23Å | |
C14 | C13 | sing | 1.48Å | 1.49Å | |
C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.47Å | 1.47Å | |
C10 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
C9 | C2 | doub | 1.36Å | 1.35Å | |
O | C | doub | 1.22Å | 1.22Å | |
C2 | C | sing | 1.48Å | 1.50Å | |
C2 | C3 | sing | 1.48Å | 1.45Å | |
C | N | sing | 1.34Å | 1.37Å | |
C3 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
N | C4 | sing | 1.39Å | 1.40Å | |
N | C1 | sing | 1.46Å | 1.46Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
C6 | N1 | sing | 1.40Å | 1.40Å | |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C16 | H3 | sing | 1.08Å | 1.08Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C5 | H8 | sing | 1.08Å | 1.08Å | |
C7 | H9 | sing | 1.08Å | 1.08Å | |
C8 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H11 | sing | 1.08Å | 1.08Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
N1 | H13 | sing | 0.97Å | 1.00Å | |
O2 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C14 | O2 | 123.5° | 120.0° |
O1 | C14 | C13 | 114.9° | 120.0° |
C11 | C12 | C13 | 120.7° | 120.0° |
C12 | C11 | C10 | 121.2° | 120.0° |
C11 | C12 | H1 | 119.6° | 119.9° |
C12 | C11 | H7 | 119.4° | 120.1° |
C12 | C13 | C14 | 120.7° | 120.0° |
C12 | C13 | C15 | 118.5° | 120.1° |
C13 | C12 | H1 | 119.6° | 120.0° |
O2 | C14 | C13 | 121.6° | 120.0° |
C14 | O2 | H14 | 109.5° | 117.0° |
C14 | C13 | C15 | 120.7° | 120.0° |
C11 | C10 | C9 | 120.6° | 120.0° |
C11 | C10 | C16 | 117.7° | 119.9° |
C10 | C11 | H7 | 119.4° | 120.0° |
C13 | C15 | C16 | 120.6° | 120.0° |
C13 | C15 | H2 | 119.7° | 120.0° |
C9 | C10 | C16 | 121.7° | 120.0° |
C10 | C9 | C2 | 130.1° | 120.0° |
C10 | C9 | H11 | 114.9° | 120.0° |
C10 | C16 | C15 | 121.3° | 119.9° |
C10 | C16 | H3 | 119.4° | 120.1° |
C16 | C15 | H2 | 119.7° | 120.0° |
C15 | C16 | H3 | 119.4° | 120.0° |
C9 | C2 | C | 117.7° | 127.5° |
C9 | C2 | C3 | 136.4° | 127.5° |
C2 | C9 | H11 | 115.0° | 120.0° |
O | C | C2 | 127.9° | 126.1° |
O | C | N | 125.4° | 126.0° |
C | C2 | C3 | 105.8° | 105.0° |
C2 | C | N | 106.7° | 107.9° |
C2 | C3 | C8 | 134.7° | 133.1° |
C2 | C3 | C4 | 107.1° | 106.4° |
C | N | C4 | 111.0° | 111.4° |
C | N | C1 | 124.0° | 124.3° |
C8 | C3 | C4 | 118.3° | 120.5° |
C3 | C8 | C7 | 120.6° | 119.8° |
C3 | C8 | H10 | 119.7° | 120.1° |
C3 | C4 | N | 109.5° | 109.3° |
C3 | C4 | C5 | 121.4° | 119.1° |
C8 | C7 | C6 | 121.0° | 120.0° |
C8 | C7 | H9 | 119.5° | 120.0° |
C7 | C8 | H10 | 119.7° | 120.1° |
C4 | N | C1 | 125.0° | 124.3° |
N | C4 | C5 | 129.1° | 131.6° |
N | C1 | H4 | 109.5° | 109.5° |
N | C1 | H5 | 109.5° | 109.5° |
N | C1 | H6 | 109.5° | 109.5° |
C4 | C5 | C6 | 120.1° | 120.1° |
C4 | C5 | H8 | 120.0° | 120.0° |
C7 | C6 | C5 | 118.6° | 120.4° |
C7 | C6 | N1 | 120.7° | 119.8° |
C6 | C7 | H9 | 119.5° | 120.0° |
C5 | C6 | N1 | 120.6° | 119.8° |
C6 | C5 | H8 | 120.0° | 119.9° |
C6 | N1 | H12 | 109.5° | 120.0° |
C6 | N1 | H13 | 109.4° | 120.0° |
H4 | C1 | H5 | 109.4° | 109.4° |
H4 | C1 | H6 | 109.4° | 109.5° |
H5 | C1 | H6 | 109.5° | 109.5° |
H12 | N1 | H13 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C14 | C13 | C12 | 1.6° | 0.0° |
O1 | C14 | O2 | C13 | 180.0° | 180.0° |
O1 | C14 | C13 | C15 | 175.0° | 179.7° |
O1 | C14 | O2 | H14 | 0.0° | 0.0° |
C11 | C12 | C13 | H1 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 175.8° | 180.0° |
C12 | C11 | C10 | H7 | 180.0° | 179.9° |
C11 | C12 | C13 | C15 | 0.7° | 0.2° |
C12 | C11 | C10 | C9 | 178.9° | 180.0° |
C12 | C11 | C10 | C16 | 0.4° | 0.2° |
C12 | C13 | C14 | O2 | 178.4° | 180.0° |
C12 | C13 | C14 | C15 | 176.5° | 179.7° |
C13 | C12 | C11 | C10 | 0.1° | 0.0° |
C12 | C13 | C15 | C16 | 0.8° | 0.2° |
C12 | C13 | C15 | H2 | 179.1° | 179.8° |
C13 | C12 | C11 | H7 | 179.9° | 179.9° |
O2 | C14 | C13 | C15 | 5.1° | 0.3° |
C14 | C13 | C15 | C16 | 175.7° | 180.0° |
C14 | C13 | C12 | H1 | 4.2° | 0.0° |
C14 | C13 | C15 | H2 | 4.3° | 0.0° |
C13 | C14 | O2 | H14 | 180.0° | 180.0° |
C11 | C10 | C9 | C16 | 179.3° | 179.8° |
C11 | C10 | C16 | C15 | 0.3° | 0.2° |
C11 | C10 | C9 | C2 | 137.9° | 44.2° |
C10 | C11 | C12 | H1 | 179.9° | 180.0° |
C11 | C10 | C16 | H3 | 179.7° | 179.8° |
C11 | C10 | C9 | H11 | 42.1° | 135.8° |
C13 | C15 | C16 | C10 | 0.3° | 0.0° |
C13 | C15 | C16 | H2 | 180.0° | 180.0° |
C15 | C13 | C12 | H1 | 179.3° | 179.8° |
C13 | C15 | C16 | H3 | 179.7° | 180.0° |
C9 | C10 | C16 | C15 | 179.0° | 180.0° |
C10 | C9 | C2 | H11 | 180.0° | 180.0° |
C10 | C9 | C2 | C | 176.5° | 169.5° |
C10 | C9 | C2 | C3 | 1.0° | 10.5° |
C9 | C10 | C16 | H3 | 1.0° | 0.0° |
C9 | C10 | C11 | H7 | 1.1° | 0.1° |
C10 | C16 | C15 | H3 | 180.0° | 179.9° |
C16 | C10 | C9 | C2 | 41.4° | 136.0° |
C10 | C16 | C15 | H2 | 179.7° | 180.0° |
C16 | C10 | C11 | H7 | 179.6° | 179.7° |
C16 | C10 | C9 | H11 | 138.6° | 44.0° |
C9 | C2 | C | O | 4.2° | 0.0° |
C9 | C2 | C | C3 | 178.2° | 180.0° |
C9 | C2 | C | N | 177.4° | 180.0° |
C9 | C2 | C3 | C8 | 3.9° | 0.0° |
C9 | C2 | C3 | C4 | 177.4° | 180.0° |
O | C | C2 | N | 178.3° | 179.9° |
O | C | C2 | C3 | 177.6° | 180.0° |
O | C | N | C4 | 177.4° | 180.0° |
O | C | N | C1 | 3.3° | 0.4° |
C | C2 | C3 | C8 | 178.4° | 180.0° |
C | C2 | C3 | C4 | 0.3° | 0.0° |
C2 | C | N | C4 | 1.0° | 0.0° |
C2 | C | N | C1 | 178.3° | 179.7° |
C | C2 | C9 | H11 | 3.5° | 10.6° |
C3 | C2 | C | N | 0.8° | 0.0° |
C2 | C3 | C8 | C4 | 178.5° | 180.0° |
C2 | C3 | C8 | C7 | 177.9° | 179.9° |
C2 | C3 | C4 | N | 0.3° | 0.0° |
C2 | C3 | C4 | C5 | 177.9° | 179.8° |
C2 | C3 | C8 | H10 | 2.1° | 0.0° |
C3 | C2 | C9 | H11 | 179.0° | 169.5° |
C | N | C4 | C3 | 0.9° | 0.1° |
C | N | C4 | C1 | 179.3° | 179.7° |
C | N | C4 | C5 | 177.2° | 179.7° |
C | N | C1 | H4 | 180.0° | 90.3° |
C | N | C1 | H5 | 60.0° | 29.6° |
C | N | C1 | H6 | 60.0° | 149.7° |
C3 | C8 | C7 | H10 | 180.0° | 179.8° |
C8 | C3 | C4 | N | 179.2° | 180.0° |
C8 | C3 | C4 | C5 | 1.0° | 0.2° |
C3 | C8 | C7 | C6 | 0.5° | 0.5° |
C3 | C8 | C7 | H9 | 179.5° | 179.9° |
C4 | C3 | C8 | C7 | 0.7° | 0.2° |
C3 | C4 | N | C5 | 178.1° | 179.8° |
C3 | C4 | N | C1 | 178.4° | 179.7° |
C3 | C4 | C5 | C6 | 0.2° | 0.3° |
C3 | C4 | C5 | H8 | 179.8° | 179.8° |
C4 | C3 | C8 | H10 | 179.4° | 180.0° |
C8 | C7 | C6 | H9 | 180.0° | 179.6° |
C8 | C7 | C6 | C5 | 1.3° | 0.4° |
C8 | C7 | C6 | N1 | 177.2° | 179.6° |
N | C4 | C5 | C6 | 178.0° | 180.0° |
C4 | N | C1 | H4 | 0.8° | 90.0° |
C4 | N | C1 | H5 | 119.2° | 150.0° |
C4 | N | C1 | H6 | 120.8° | 29.9° |
N | C4 | C5 | H8 | 2.0° | 0.0° |
C1 | N | C4 | C5 | 3.5° | 0.1° |
N | C1 | H4 | H5 | 120.0° | 120.0° |
N | C1 | H4 | H6 | 120.0° | 120.0° |
N | C1 | H5 | H6 | 120.0° | 120.0° |
C4 | C5 | C6 | C7 | 1.0° | 0.0° |
C4 | C5 | C6 | H8 | 180.0° | 180.0° |
C4 | C5 | C6 | N1 | 177.6° | 180.0° |
C7 | C6 | C5 | N1 | 178.5° | 180.0° |
C7 | C6 | C5 | H8 | 179.0° | 179.9° |
C6 | C7 | C8 | H10 | 179.5° | 179.7° |
C7 | C6 | N1 | H12 | 180.0° | 180.0° |
C7 | C6 | N1 | H13 | 60.0° | 0.1° |
C5 | C6 | C7 | H9 | 178.6° | 179.9° |
C5 | C6 | N1 | H12 | 1.5° | 0.0° |
C5 | C6 | N1 | H13 | 118.5° | 180.0° |
N1 | C6 | C5 | H8 | 2.4° | 0.0° |
N1 | C6 | C7 | H9 | 2.8° | 0.0° |
C6 | N1 | H12 | H13 | 120.0° | 180.0° |
H1 | C12 | C11 | H7 | 0.1° | 0.1° |
H2 | C15 | C16 | H3 | 0.3° | 0.0° |
H4 | C1 | H5 | H6 | 119.9° | 120.0° |
H9 | C7 | C8 | H10 | 0.5° | 0.0° |