67W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C | doub | 1.21Å | 1.23Å | |
C | C1 | sing | 1.51Å | 1.54Å | |
C | O | sing | 1.34Å | 1.26Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
O2 | C8 | doub | 1.22Å | 1.22Å | |
C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.48Å | 1.50Å | |
C8 | N | sing | 1.35Å | 1.34Å | |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
N2 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
N1 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
N | C9 | sing | 1.40Å | 1.44Å | |
C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C15 | sing | 1.48Å | 1.47Å | |
C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | 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 | |
C3 | H8 | sing | 1.08Å | 1.08Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
O | H11 | sing | 0.97Å | 0.95Å | |
N | H12 | sing | 0.97Å | 1.00Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C | C1 | 119.4° | 120.0° |
O1 | C | O | 122.6° | 120.0° |
C1 | C | O | 118.0° | 120.0° |
C | C1 | C2 | 118.4° | 109.5° |
C | C1 | H9 | 107.2° | 109.5° |
C | C1 | H10 | 107.2° | 109.5° |
C | O | H11 | 109.5° | 117.0° |
C1 | C2 | C3 | 118.8° | 120.1° |
C1 | C2 | C7 | 123.2° | 120.1° |
C2 | C1 | H9 | 107.2° | 109.5° |
C2 | C1 | H10 | 107.2° | 109.4° |
O2 | C8 | C7 | 118.3° | 120.0° |
O2 | C8 | N | 123.8° | 120.0° |
C3 | C2 | C7 | 118.0° | 119.9° |
C2 | C3 | C4 | 121.8° | 120.1° |
C2 | C3 | H8 | 119.1° | 119.9° |
C2 | C7 | C8 | 120.6° | 120.1° |
C2 | C7 | C6 | 120.2° | 119.7° |
C3 | C4 | C5 | 119.5° | 120.3° |
C3 | C4 | H2 | 120.2° | 119.8° |
C4 | C3 | H8 | 119.1° | 120.0° |
C7 | C8 | N | 117.9° | 120.0° |
C8 | C7 | C6 | 119.1° | 120.2° |
C8 | N | C9 | 125.3° | 120.0° |
C8 | N | H12 | 117.4° | 119.9° |
C11 | C10 | C9 | 120.6° | 120.1° |
C10 | C11 | C12 | 119.9° | 119.9° |
C11 | C10 | H5 | 119.7° | 119.9° |
C10 | C11 | H14 | 120.0° | 120.1° |
C10 | C9 | N | 124.6° | 119.9° |
C10 | C9 | C14 | 118.6° | 120.1° |
C9 | C10 | H5 | 119.7° | 120.0° |
C7 | C6 | C5 | 120.9° | 119.8° |
C7 | C6 | H4 | 119.5° | 120.1° |
N1 | N2 | C15 | 104.7° | 108.1° |
N2 | N1 | C17 | 113.5° | 108.1° |
N2 | N1 | H1 | 123.3° | 125.9° |
N2 | C15 | C12 | 120.9° | 126.0° |
N2 | C15 | C16 | 110.2° | 107.9° |
C11 | C12 | C15 | 120.8° | 120.0° |
C11 | C12 | C13 | 119.7° | 119.9° |
C12 | C11 | H14 | 120.0° | 120.0° |
C4 | C5 | C6 | 119.5° | 120.2° |
C5 | C4 | H2 | 120.3° | 119.9° |
C4 | C5 | H3 | 120.2° | 119.9° |
N1 | C17 | C16 | 105.3° | 108.0° |
C17 | N1 | H1 | 123.3° | 126.0° |
N1 | C17 | H7 | 127.3° | 126.0° |
N | C9 | C14 | 116.6° | 119.9° |
C9 | N | H12 | 117.4° | 120.1° |
C9 | C14 | C13 | 120.8° | 120.0° |
C9 | C14 | H13 | 119.6° | 120.0° |
C15 | C12 | C13 | 119.5° | 120.1° |
C12 | C15 | C16 | 128.9° | 126.1° |
C12 | C13 | C14 | 120.3° | 119.9° |
C12 | C13 | H6 | 119.9° | 120.0° |
C15 | C16 | C17 | 106.3° | 107.9° |
C15 | C16 | H15 | 126.8° | 126.0° |
C6 | C5 | H3 | 120.3° | 119.9° |
C5 | C6 | H4 | 119.5° | 120.0° |
C16 | C17 | H7 | 127.4° | 126.0° |
C17 | C16 | H15 | 126.9° | 126.1° |
C14 | C13 | H6 | 119.8° | 120.0° |
C13 | C14 | H13 | 119.6° | 120.0° |
H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C | C1 | O | 179.9° | 179.9° |
O1 | C | C1 | C2 | 160.5° | 0.0° |
O1 | C | C1 | H9 | 39.2° | 120.0° |
O1 | C | C1 | H10 | 78.2° | 120.0° |
O1 | C | O | H11 | 0.0° | 0.1° |
C | C1 | C2 | H9 | 121.3° | 120.0° |
C | C1 | C2 | H10 | 121.3° | 120.0° |
C | C1 | C2 | C3 | 113.6° | 97.7° |
C | C1 | C2 | C7 | 65.2° | 81.7° |
C | C1 | H9 | H10 | 115.9° | 120.0° |
C1 | C | O | H11 | 180.0° | 180.0° |
O | C | C1 | C2 | 19.5° | 180.0° |
O | C | C1 | H9 | 140.8° | 60.0° |
O | C | C1 | H10 | 101.8° | 60.1° |
C1 | C2 | C3 | C7 | 178.8° | 179.5° |
C1 | C2 | C3 | C4 | 178.8° | 180.0° |
C1 | C2 | C7 | C8 | 2.9° | 0.3° |
C1 | C2 | C7 | C6 | 179.6° | 179.7° |
C1 | C2 | C3 | H8 | 1.2° | 0.5° |
C2 | C1 | H9 | H10 | 116.0° | 120.0° |
O2 | C8 | C7 | C2 | 46.7° | 5.3° |
O2 | C8 | C7 | N | 178.2° | 180.0° |
O2 | C8 | C7 | C6 | 130.8° | 174.7° |
O2 | C8 | N | C9 | 0.2° | 4.8° |
O2 | C8 | N | H12 | 179.8° | 175.3° |
C2 | C3 | C4 | H8 | 180.0° | 179.4° |
C3 | C2 | C7 | C8 | 178.3° | 179.7° |
C3 | C2 | C7 | C6 | 0.8° | 0.3° |
C2 | C3 | C4 | C5 | 0.6° | 0.6° |
C2 | C3 | C4 | H2 | 179.4° | 179.8° |
C3 | C2 | C1 | H9 | 125.1° | 22.3° |
C3 | C2 | C1 | H10 | 7.7° | 142.3° |
C7 | C2 | C3 | C4 | 0.1° | 0.6° |
C2 | C7 | C8 | C6 | 177.5° | 180.0° |
C2 | C7 | C8 | N | 135.1° | 174.8° |
C2 | C7 | C6 | C5 | 1.2° | 0.0° |
C2 | C7 | C6 | H4 | 178.7° | 179.9° |
C7 | C2 | C3 | H8 | 180.0° | 180.0° |
C7 | C2 | C1 | H9 | 56.1° | 158.3° |
C7 | C2 | C1 | H10 | 173.5° | 38.2° |
C3 | C4 | C5 | H2 | 180.0° | 179.6° |
C3 | C4 | C5 | C6 | 0.2° | 0.3° |
C3 | C4 | C5 | H3 | 179.8° | 179.7° |
C7 | C8 | N | C9 | 178.3° | 175.2° |
C8 | C7 | C6 | C5 | 178.7° | 180.0° |
C8 | C7 | C6 | H4 | 1.3° | 0.1° |
C7 | C8 | N | H12 | 1.6° | 4.7° |
C8 | N | C9 | C10 | 11.6° | 35.5° |
N | C8 | C7 | C6 | 47.5° | 5.2° |
C8 | N | C9 | H12 | 180.0° | 179.9° |
C8 | N | C9 | C14 | 164.2° | 144.6° |
C11 | C10 | C9 | H5 | 180.0° | 179.8° |
C10 | C11 | C12 | H14 | 180.0° | 180.0° |
C11 | C10 | C9 | N | 176.5° | 179.9° |
C11 | C10 | C9 | C14 | 0.8° | 0.1° |
C10 | C11 | C12 | C15 | 179.8° | 180.0° |
C10 | C11 | C12 | C13 | 0.0° | 0.0° |
C9 | C10 | C11 | C12 | 0.3° | 0.0° |
C10 | C9 | N | C14 | 175.8° | 179.9° |
C10 | C9 | C14 | C13 | 0.9° | 0.1° |
C10 | C9 | N | H12 | 168.4° | 144.5° |
C10 | C9 | C14 | H13 | 179.1° | 180.0° |
C9 | C10 | C11 | H14 | 179.7° | 180.0° |
C7 | C6 | C5 | C4 | 0.7° | 0.0° |
C7 | C6 | C5 | H4 | 180.0° | 179.9° |
C7 | C6 | C5 | H3 | 179.3° | 180.0° |
N2 | N1 | C17 | H1 | 180.0° | 179.6° |
N1 | N2 | C15 | C12 | 179.9° | 179.8° |
N1 | N2 | C15 | C16 | 0.9° | 0.2° |
N2 | N1 | C17 | C16 | 0.5° | 0.3° |
N2 | N1 | C17 | H7 | 179.5° | 179.8° |
N2 | C15 | C12 | C11 | 16.3° | 179.6° |
C15 | N2 | N1 | C17 | 0.9° | 0.1° |
N2 | C15 | C12 | C16 | 179.1° | 179.5° |
N2 | C15 | C12 | C13 | 163.5° | 0.5° |
N2 | C15 | C16 | C17 | 0.6° | 0.4° |
C15 | N2 | N1 | H1 | 179.1° | 179.7° |
N2 | C15 | C16 | H15 | 179.4° | 180.0° |
C11 | C12 | C15 | C13 | 179.8° | 180.0° |
C11 | C12 | C15 | C16 | 164.6° | 0.1° |
C11 | C12 | C13 | C14 | 0.1° | 0.0° |
C12 | C11 | C10 | H5 | 179.7° | 179.8° |
C11 | C12 | C13 | H6 | 179.9° | 180.0° |
C4 | C5 | C6 | H3 | 180.0° | 179.9° |
C4 | C5 | C6 | H4 | 179.3° | 179.9° |
C5 | C4 | C3 | H8 | 179.4° | 180.0° |
N1 | C17 | C16 | C15 | 0.0° | 0.4° |
N1 | C17 | C16 | H7 | 180.0° | 179.9° |
N1 | C17 | C16 | H15 | 180.0° | 180.0° |
N | C9 | C14 | C13 | 177.0° | 180.0° |
N | C9 | C10 | H5 | 3.5° | 0.2° |
N | C9 | C14 | H13 | 3.0° | 0.1° |
C9 | C14 | C13 | C12 | 0.6° | 0.1° |
C9 | C14 | C13 | H13 | 180.0° | 179.9° |
C14 | C9 | C10 | H5 | 179.2° | 179.7° |
C9 | C14 | C13 | H6 | 179.4° | 180.0° |
C14 | C9 | N | H12 | 15.8° | 35.3° |
C12 | C15 | C16 | C17 | 179.8° | 180.0° |
C15 | C12 | C13 | C14 | 179.7° | 179.9° |
C15 | C12 | C13 | H6 | 0.3° | 0.0° |
C15 | C12 | C11 | H14 | 0.2° | 0.0° |
C12 | C15 | C16 | H15 | 0.2° | 0.4° |
C13 | C12 | C15 | C16 | 15.7° | 180.0° |
C12 | C13 | C14 | H6 | 180.0° | 180.0° |
C12 | C13 | C14 | H13 | 179.4° | 180.0° |
C13 | C12 | C11 | H14 | 180.0° | 180.0° |
C15 | C16 | C17 | H15 | 180.0° | 179.5° |
C15 | C16 | C17 | H7 | 179.9° | 179.7° |
C6 | C5 | C4 | H2 | 179.8° | 180.0° |
C16 | C17 | N1 | H1 | 179.5° | 180.0° |
H1 | N1 | C17 | H7 | 0.5° | 0.2° |
H2 | C4 | C5 | H3 | 0.2° | 0.1° |
H2 | C4 | C3 | H8 | 0.5° | 0.3° |
H3 | C5 | C6 | H4 | 0.8° | 0.0° |
H5 | C10 | C11 | H14 | 0.3° | 0.2° |
H6 | C13 | C14 | H13 | 0.6° | 0.1° |
H7 | C17 | C16 | H15 | 0.1° | 0.1° |