MX9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C8 | doub | 1.21Å | 1.22Å | |
C9 | C8 | sing | 1.51Å | 1.52Å | |
C9 | O3 | sing | 1.43Å | 1.42Å | |
C9 | C10 | sing | 1.51Å | 1.51Å | |
C8 | N | sing | 1.34Å | 1.35Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
N | C7 | sing | 1.39Å | 1.38Å | |
C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | C5 | sing | 1.47Å | 1.49Å | |
O1 | C5 | doub | 1.21Å | 1.20Å | |
C5 | O | sing | 1.35Å | 1.34Å | |
O | C4 | sing | 1.45Å | 1.46Å | |
C4 | C3 | sing | 1.51Å | 1.50Å | |
C3 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C | sing | 1.51Å | 1.51Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
O3 | H7 | sing | 0.97Å | 0.95Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C2 | H10 | sing | 1.08Å | 1.08Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C8 | C9 | 124.6° | 126.5° |
O2 | C8 | N | 126.0° | 126.5° |
C8 | C9 | O3 | 107.8° | 110.5° |
C8 | C9 | C10 | 100.7° | 104.0° |
C9 | C8 | N | 109.4° | 107.0° |
C8 | C9 | H6 | 113.1° | 110.5° |
O3 | C9 | C10 | 106.2° | 110.6° |
O3 | C9 | H6 | 114.8° | 110.5° |
C9 | O3 | H7 | 109.5° | 114.0° |
C9 | C10 | C11 | 131.4° | 132.9° |
C9 | C10 | C7 | 108.7° | 106.3° |
C10 | C9 | H6 | 113.1° | 110.7° |
C8 | N | C7 | 111.3° | 112.4° |
C8 | N | H5 | 124.3° | 123.8° |
C11 | C10 | C7 | 119.9° | 120.9° |
C10 | C11 | C12 | 119.9° | 120.3° |
C10 | C11 | H8 | 120.0° | 119.8° |
C10 | C7 | N | 109.7° | 110.4° |
C10 | C7 | C6 | 120.6° | 118.8° |
N | C7 | C6 | 129.7° | 130.8° |
C7 | N | H5 | 124.4° | 123.8° |
C11 | C12 | C13 | 120.4° | 120.0° |
C12 | C11 | H8 | 120.0° | 119.8° |
C11 | C12 | H9 | 119.8° | 120.0° |
C7 | C6 | C13 | 118.5° | 119.8° |
C7 | C6 | C5 | 123.6° | 120.1° |
C12 | C13 | C6 | 120.7° | 120.2° |
C12 | C13 | H3 | 119.6° | 119.9° |
C13 | C12 | H9 | 119.8° | 120.0° |
C13 | C6 | C5 | 117.9° | 120.1° |
C6 | C13 | H3 | 119.7° | 119.9° |
C6 | C5 | O1 | 124.5° | 120.0° |
C6 | C5 | O | 111.6° | 120.0° |
O1 | C5 | O | 123.8° | 120.0° |
C5 | O | C4 | 116.3° | 117.0° |
O | C4 | C3 | 107.0° | 109.4° |
O | C4 | H1 | 110.1° | 109.5° |
O | C4 | H2 | 110.1° | 109.5° |
C4 | C3 | C14 | 120.3° | 120.0° |
C4 | C3 | C2 | 120.9° | 120.0° |
C3 | C4 | H1 | 110.1° | 109.4° |
C3 | C4 | H2 | 110.1° | 109.5° |
C14 | C3 | C2 | 118.7° | 120.0° |
C3 | C14 | C15 | 120.6° | 120.0° |
C3 | C14 | H11 | 119.7° | 120.0° |
C3 | C2 | C1 | 121.6° | 120.0° |
C3 | C2 | H10 | 119.2° | 120.0° |
C14 | C15 | C16 | 119.9° | 120.0° |
C14 | C15 | H4 | 120.0° | 120.0° |
C15 | C14 | H11 | 119.7° | 120.0° |
C2 | C1 | C16 | 118.4° | 120.0° |
C2 | C1 | C | 120.8° | 120.0° |
C1 | C2 | H10 | 119.2° | 120.0° |
C15 | C16 | C1 | 120.9° | 120.0° |
C16 | C15 | H4 | 120.1° | 120.0° |
C15 | C16 | H12 | 119.6° | 120.0° |
C16 | C1 | C | 120.8° | 120.0° |
C1 | C16 | H12 | 119.6° | 120.0° |
C1 | C | H13 | 109.5° | 109.4° |
C1 | C | H14 | 109.5° | 109.4° |
C1 | C | H15 | 109.5° | 109.5° |
H1 | C4 | H2 | 109.5° | 109.5° |
H13 | C | H14 | 109.5° | 109.5° |
H13 | C | H15 | 109.5° | 109.5° |
H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C8 | C9 | N | 179.2° | 180.0° |
O2 | C8 | C9 | O3 | 74.4° | 61.4° |
O2 | C8 | C9 | C10 | 174.6° | 180.0° |
O2 | C8 | N | C7 | 176.2° | 180.0° |
O2 | C8 | N | H5 | 3.8° | 0.0° |
O2 | C8 | C9 | H6 | 53.6° | 61.2° |
C8 | C9 | O3 | C10 | 107.3° | 114.6° |
C8 | C9 | O3 | H6 | 126.9° | 122.6° |
C8 | C9 | C10 | H6 | 120.9° | 118.6° |
C8 | C9 | C10 | C11 | 176.2° | 179.9° |
C8 | C9 | C10 | C7 | 4.8° | 0.0° |
C9 | C8 | N | C7 | 2.9° | 0.0° |
C9 | C8 | N | H5 | 177.0° | 180.0° |
C8 | C9 | O3 | H7 | 180.0° | 61.4° |
O3 | C9 | C10 | H6 | 126.8° | 122.7° |
O3 | C9 | C8 | N | 106.4° | 118.7° |
O3 | C9 | C10 | C11 | 71.5° | 61.3° |
O3 | C9 | C10 | C7 | 107.5° | 118.6° |
C10 | C9 | C8 | N | 4.6° | 0.0° |
C9 | C10 | C11 | C7 | 178.9° | 179.8° |
C9 | C10 | C7 | N | 3.5° | 0.1° |
C9 | C10 | C11 | C12 | 177.6° | 179.8° |
C9 | C10 | C7 | C6 | 178.4° | 180.0° |
C10 | C9 | O3 | H7 | 72.7° | 176.0° |
C9 | C10 | C11 | H8 | 2.4° | 0.2° |
C8 | N | C7 | C10 | 0.3° | 0.1° |
C8 | N | C7 | H5 | 180.0° | 180.0° |
C8 | N | C7 | C6 | 178.3° | 180.0° |
N | C8 | C9 | H6 | 125.6° | 118.8° |
C11 | C10 | C7 | N | 177.4° | 179.9° |
C10 | C11 | C12 | H8 | 180.0° | 179.9° |
C11 | C10 | C7 | C6 | 0.8° | 0.1° |
C10 | C11 | C12 | C13 | 0.8° | 0.3° |
C11 | C10 | C9 | H6 | 55.3° | 61.5° |
C10 | C11 | C12 | H9 | 179.2° | 180.0° |
C10 | C7 | N | C6 | 177.9° | 179.9° |
C7 | C10 | C11 | C12 | 1.3° | 0.1° |
C10 | C7 | C6 | C13 | 0.4° | 0.1° |
C10 | C7 | C6 | C5 | 179.0° | 179.7° |
C10 | C7 | N | H5 | 179.7° | 179.9° |
C7 | C10 | C9 | H6 | 125.7° | 118.7° |
C7 | C10 | C11 | H8 | 178.6° | 180.0° |
N | C7 | C6 | C13 | 178.1° | 180.0° |
N | C7 | C6 | C5 | 1.3° | 0.2° |
C11 | C12 | C13 | H9 | 180.0° | 179.6° |
C11 | C12 | C13 | C6 | 0.4° | 0.4° |
C11 | C12 | C13 | H3 | 179.6° | 179.6° |
C7 | C6 | C13 | C12 | 0.9° | 0.2° |
C7 | C6 | C13 | C5 | 179.4° | 179.7° |
C7 | C6 | C5 | O1 | 11.9° | 0.3° |
C7 | C6 | C5 | O | 170.1° | 179.8° |
C7 | C6 | C13 | H3 | 179.1° | 179.8° |
C6 | C7 | N | H5 | 1.7° | 0.0° |
C12 | C13 | C6 | H3 | 180.0° | 180.0° |
C12 | C13 | C6 | C5 | 178.5° | 180.0° |
C13 | C12 | C11 | H8 | 179.2° | 179.7° |
C13 | C6 | C5 | O1 | 168.7° | 180.0° |
C13 | C6 | C5 | O | 9.3° | 0.0° |
C6 | C13 | C12 | H9 | 179.6° | 180.0° |
C6 | C5 | O1 | O | 177.7° | 180.0° |
C6 | C5 | O | C4 | 157.6° | 180.0° |
C5 | C6 | C13 | H3 | 1.5° | 0.1° |
O1 | C5 | O | C4 | 20.4° | 0.0° |
C5 | O | C4 | C3 | 135.3° | 180.0° |
C5 | O | C4 | H1 | 105.0° | 60.0° |
C5 | O | C4 | H2 | 15.7° | 60.0° |
O | C4 | C3 | H1 | 119.6° | 120.0° |
O | C4 | C3 | H2 | 119.6° | 120.0° |
O | C4 | C3 | C14 | 25.3° | 90.0° |
O | C4 | C3 | C2 | 151.1° | 90.5° |
O | C4 | H1 | H2 | 121.1° | 120.1° |
C4 | C3 | C14 | C2 | 176.4° | 179.4° |
C4 | C3 | C14 | C15 | 175.9° | 180.0° |
C4 | C3 | C2 | C1 | 174.7° | 179.7° |
C3 | C4 | H1 | H2 | 121.1° | 120.0° |
C4 | C3 | C2 | H10 | 5.3° | 0.0° |
C4 | C3 | C14 | H11 | 4.1° | 0.0° |
C3 | C14 | C15 | H11 | 180.0° | 180.0° |
C14 | C3 | C2 | C1 | 1.7° | 0.8° |
C3 | C14 | C15 | C16 | 0.4° | 0.0° |
C14 | C3 | C4 | H1 | 144.9° | 30.0° |
C14 | C3 | C4 | H2 | 94.4° | 149.9° |
C3 | C14 | C15 | H4 | 179.6° | 179.7° |
C14 | C3 | C2 | H10 | 178.3° | 179.4° |
C2 | C3 | C14 | C15 | 0.6° | 0.6° |
C3 | C2 | C1 | H10 | 180.0° | 179.8° |
C3 | C2 | C1 | C16 | 1.8° | 0.5° |
C3 | C2 | C1 | C | 174.9° | 180.0° |
C2 | C3 | C4 | H1 | 31.5° | 149.4° |
C2 | C3 | C4 | H2 | 89.3° | 29.5° |
C2 | C3 | C14 | H11 | 179.4° | 179.5° |
C14 | C15 | C16 | H4 | 180.0° | 179.7° |
C14 | C15 | C16 | C1 | 0.3° | 0.3° |
C14 | C15 | C16 | H12 | 179.8° | 179.7° |
C2 | C1 | C16 | C15 | 0.8° | 0.1° |
C2 | C1 | C16 | C | 176.8° | 179.5° |
C2 | C1 | C16 | H12 | 179.2° | 180.0° |
C2 | C1 | C | H13 | 91.6° | 90.0° |
C2 | C1 | C | H14 | 148.3° | 150.0° |
C2 | C1 | C | H15 | 28.4° | 30.0° |
C15 | C16 | C1 | H12 | 180.0° | 180.0° |
C15 | C16 | C1 | C | 175.9° | 179.4° |
C16 | C15 | C14 | H11 | 179.6° | 180.0° |
C1 | C16 | C15 | H4 | 179.7° | 180.0° |
C16 | C1 | C2 | H10 | 178.2° | 179.7° |
C16 | C1 | C | H13 | 91.7° | 90.6° |
C16 | C1 | C | H14 | 28.3° | 29.5° |
C16 | C1 | C | H15 | 148.3° | 149.4° |
C | C1 | C2 | H10 | 5.1° | 0.2° |
C | C1 | C16 | H12 | 4.1° | 0.6° |
C1 | C | H13 | H14 | 120.0° | 120.0° |
C1 | C | H13 | H15 | 120.0° | 120.0° |
C1 | C | H14 | H15 | 120.0° | 120.0° |
H3 | C13 | C12 | H9 | 0.4° | 0.0° |
H4 | C15 | C14 | H11 | 0.4° | 0.3° |
H4 | C15 | C16 | H12 | 0.3° | 0.1° |
H6 | C9 | O3 | H7 | 53.1° | 61.2° |
H8 | C11 | C12 | H9 | 0.8° | 0.1° |
H13 | C | H14 | H15 | 120.0° | 120.1° |