U6R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C10 | doub | 1.35Å | 1.34Å | Aromatic |
C11 | N | sing | 1.36Å | 1.33Å | Aromatic |
C10 | C9 | sing | 1.46Å | 1.40Å | Aromatic |
O1 | N | sing | 1.42Å | 1.29Å | |
N | C7 | sing | 1.35Å | 1.38Å | Aromatic |
C9 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C9 | C8 | sing | 1.48Å | 1.43Å | Aromatic |
N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
C7 | C4 | sing | 1.47Å | 1.48Å | |
C8 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
N2 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.51Å | 1.49Å | |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.53Å | 1.51Å | |
C13 | C15 | sing | 1.53Å | 1.51Å | |
C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | O | sing | 1.36Å | 1.37Å | |
C14 | C15 | sing | 1.53Å | 1.48Å | |
O | C | sing | 1.43Å | 1.42Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
O1 | H10 | sing | 0.97Å | 0.95Å | |
C5 | H11 | sing | 1.08Å | 1.08Å | |
C6 | 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) |
C10 | C11 | N | 120.3° | 122.3° |
C11 | C10 | C9 | 120.4° | 118.6° |
C11 | C10 | H3 | 119.8° | 120.7° |
C10 | C11 | H4 | 119.9° | 118.8° |
C11 | N | O1 | 117.3° | 118.5° |
C11 | N | C7 | 123.1° | 123.1° |
N | C11 | H4 | 119.8° | 118.9° |
C10 | C9 | N1 | 133.8° | 136.9° |
C10 | C9 | C8 | 118.6° | 117.6° |
C9 | C10 | H3 | 119.8° | 120.7° |
O1 | N | C7 | 119.5° | 118.5° |
N | O1 | H10 | 109.5° | 114.0° |
N | C7 | C8 | 118.6° | 119.9° |
N | C7 | C4 | 119.0° | 120.0° |
N1 | C9 | C8 | 107.5° | 105.5° |
C9 | N1 | N2 | 112.3° | 110.9° |
C9 | C8 | C7 | 119.0° | 118.5° |
C9 | C8 | C12 | 104.1° | 103.9° |
N1 | N2 | C12 | 104.4° | 112.7° |
C8 | C7 | C4 | 122.4° | 120.0° |
C7 | C8 | C12 | 136.9° | 137.5° |
C7 | C4 | C3 | 121.3° | 120.1° |
C7 | C4 | C5 | 119.8° | 120.1° |
C8 | C12 | N2 | 111.6° | 106.9° |
C8 | C12 | C13 | 128.4° | 126.5° |
N2 | C12 | C13 | 120.0° | 126.6° |
C3 | C4 | C5 | 118.8° | 119.7° |
C4 | C3 | C2 | 120.7° | 119.9° |
C4 | C3 | H2 | 119.6° | 120.0° |
C4 | C5 | C6 | 120.8° | 119.9° |
C4 | C5 | H11 | 119.6° | 120.0° |
C12 | C13 | C14 | 118.5° | 117.5° |
C12 | C13 | C15 | 118.5° | 117.5° |
C12 | C13 | H5 | 116.3° | 115.5° |
C3 | C2 | C1 | 119.5° | 120.1° |
C3 | C2 | H1 | 120.2° | 120.0° |
C2 | C3 | H2 | 119.7° | 120.1° |
C5 | C6 | C1 | 119.8° | 120.1° |
C6 | C5 | H11 | 119.6° | 120.1° |
C5 | C6 | H12 | 120.1° | 119.9° |
C2 | C1 | C6 | 120.3° | 120.2° |
C2 | C1 | O | 128.7° | 119.9° |
C1 | C2 | H1 | 120.2° | 119.9° |
C14 | C13 | C15 | 59.0° | 60.0° |
C13 | C14 | C15 | 60.5° | 60.0° |
C14 | C13 | H5 | 116.2° | 117.5° |
C13 | C14 | H6 | 119.9° | 117.5° |
C13 | C14 | H7 | 119.9° | 117.5° |
C13 | C15 | C14 | 60.5° | 60.0° |
C15 | C13 | H5 | 116.1° | 117.5° |
C13 | C15 | H8 | 119.9° | 117.5° |
C13 | C15 | H9 | 119.9° | 117.5° |
C6 | C1 | O | 111.0° | 119.9° |
C1 | C6 | H12 | 120.1° | 120.0° |
C1 | O | C | 117.6° | 117.0° |
C15 | C14 | H6 | 119.9° | 117.5° |
C15 | C14 | H7 | 119.9° | 117.4° |
C14 | C15 | H8 | 119.9° | 117.6° |
C14 | C15 | H9 | 119.9° | 117.5° |
O | C | H13 | 109.5° | 109.5° |
O | C | H14 | 109.5° | 109.5° |
O | C | H15 | 109.5° | 109.5° |
H6 | C14 | H7 | 109.5° | 115.6° |
H8 | C15 | H9 | 109.5° | 115.5° |
H13 | C | H14 | 109.4° | 109.5° |
H13 | C | H15 | 109.4° | 109.5° |
H14 | C | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C11 | N | H4 | 180.0° | 179.6° |
C11 | C10 | C9 | H3 | 180.0° | 180.0° |
C10 | C11 | N | O1 | 180.0° | 179.9° |
C10 | C11 | N | C7 | 0.1° | 0.7° |
C11 | C10 | C9 | N1 | 179.9° | 180.0° |
C11 | C10 | C9 | C8 | 0.3° | 0.0° |
N | C11 | C10 | C9 | 0.4° | 0.4° |
C11 | N | O1 | C7 | 179.9° | 179.4° |
C11 | N | C7 | C8 | 0.6° | 0.6° |
C11 | N | C7 | C4 | 179.7° | 179.6° |
N | C11 | C10 | H3 | 179.6° | 179.7° |
C11 | N | O1 | H10 | 180.0° | 0.0° |
C10 | C9 | N1 | C8 | 179.9° | 180.0° |
C10 | C9 | N1 | N2 | 179.8° | 180.0° |
C10 | C9 | C8 | C7 | 0.3° | 0.1° |
C10 | C9 | C8 | C12 | 179.8° | 180.0° |
C9 | C10 | C11 | H4 | 179.7° | 180.0° |
O1 | N | C7 | C8 | 179.5° | 180.0° |
O1 | N | C7 | C4 | 0.4° | 0.2° |
O1 | N | C11 | H4 | 0.0° | 0.3° |
N | C7 | C8 | C9 | 0.7° | 0.2° |
N | C7 | C8 | C4 | 179.1° | 179.8° |
N | C7 | C8 | C12 | 179.9° | 179.7° |
N | C7 | C4 | C3 | 101.3° | 52.5° |
N | C7 | C4 | C5 | 79.0° | 127.6° |
C7 | N | C11 | H4 | 179.9° | 179.7° |
C7 | N | O1 | H10 | 0.1° | 179.4° |
N1 | C9 | C8 | C7 | 179.7° | 180.0° |
N1 | C9 | C8 | C12 | 0.1° | 0.0° |
C9 | N1 | N2 | C12 | 0.1° | 0.0° |
N1 | C9 | C10 | H3 | 0.2° | 0.0° |
C8 | C9 | N1 | N2 | 0.1° | 0.0° |
C9 | C8 | C7 | C12 | 179.4° | 180.0° |
C9 | C8 | C7 | C4 | 179.7° | 180.0° |
C9 | C8 | C12 | N2 | 0.0° | 0.0° |
C9 | C8 | C12 | C13 | 179.9° | 180.0° |
C8 | C9 | C10 | H3 | 179.7° | 180.0° |
N1 | N2 | C12 | C8 | 0.0° | 0.0° |
N1 | N2 | C12 | C13 | 179.9° | 180.0° |
C7 | C8 | C12 | N2 | 179.5° | 180.0° |
C8 | C7 | C4 | C3 | 79.7° | 127.8° |
C8 | C7 | C4 | C5 | 100.1° | 52.2° |
C7 | C8 | C12 | C13 | 0.4° | 0.0° |
C4 | C7 | C8 | C12 | 0.8° | 0.1° |
C7 | C4 | C3 | C5 | 179.8° | 179.9° |
C7 | C4 | C3 | C2 | 179.8° | 180.0° |
C7 | C4 | C5 | C6 | 179.9° | 179.7° |
C7 | C4 | C3 | H2 | 0.2° | 0.1° |
C7 | C4 | C5 | H11 | 0.1° | 0.1° |
C8 | C12 | N2 | C13 | 179.9° | 180.0° |
C8 | C12 | C13 | C14 | 161.3° | 175.3° |
C8 | C12 | C13 | C15 | 130.6° | 116.0° |
C8 | C12 | C13 | H5 | 15.4° | 29.6° |
N2 | C12 | C13 | C14 | 18.6° | 4.7° |
N2 | C12 | C13 | C15 | 49.6° | 63.9° |
N2 | C12 | C13 | H5 | 164.5° | 150.4° |
C4 | C3 | C2 | H2 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.1° | 0.2° |
C4 | C3 | C2 | C1 | 0.2° | 0.0° |
C4 | C3 | C2 | H1 | 179.8° | 180.0° |
C3 | C4 | C5 | H11 | 179.9° | 180.0° |
C5 | C4 | C3 | C2 | 0.1° | 0.1° |
C4 | C5 | C6 | H11 | 180.0° | 179.8° |
C4 | C5 | C6 | C1 | 0.3° | 0.5° |
C5 | C4 | C3 | H2 | 179.9° | 180.0° |
C4 | C5 | C6 | H12 | 179.7° | 180.0° |
C12 | C13 | C14 | C15 | 107.9° | 107.5° |
C12 | C13 | C14 | H5 | 146.0° | 145.0° |
C12 | C13 | C15 | H5 | 146.0° | 145.0° |
C12 | C13 | C14 | H6 | 1.7° | 0.0° |
C12 | C13 | C14 | H7 | 142.5° | 145.0° |
C12 | C13 | C15 | H8 | 142.6° | 145.0° |
C12 | C13 | C15 | H9 | 1.8° | 0.0° |
C3 | C2 | C1 | H1 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 0.4° | 0.3° |
C3 | C2 | C1 | O | 179.8° | 180.0° |
C5 | C6 | C1 | C2 | 0.5° | 0.6° |
C5 | C6 | C1 | H12 | 180.0° | 179.5° |
C5 | C6 | C1 | O | 180.0° | 179.7° |
C2 | C1 | C6 | O | 179.5° | 179.7° |
C2 | C1 | O | C | 32.0° | 180.0° |
C1 | C2 | C3 | H2 | 179.8° | 179.9° |
C2 | C1 | C6 | H12 | 179.5° | 180.0° |
C14 | C13 | C15 | H5 | 106.1° | 107.5° |
C13 | C14 | C15 | H6 | 109.6° | 107.5° |
C13 | C14 | C15 | H7 | 109.6° | 107.5° |
C13 | C14 | H6 | H7 | 144.5° | 145.7° |
C14 | C13 | C15 | H8 | 109.6° | 107.6° |
C14 | C13 | C15 | H9 | 109.6° | 107.5° |
C13 | C15 | H8 | H9 | 144.5° | 145.6° |
C6 | C1 | O | C | 148.5° | 0.3° |
C6 | C1 | C2 | H1 | 179.6° | 179.7° |
C1 | C6 | C5 | H11 | 179.7° | 179.6° |
O | C1 | C2 | H1 | 0.2° | 0.0° |
O | C1 | C6 | H12 | 0.0° | 0.3° |
C1 | O | C | H13 | 180.0° | 60.0° |
C1 | O | C | H14 | 60.0° | 180.0° |
C1 | O | C | H15 | 60.0° | 60.1° |
C15 | C14 | H6 | H7 | 144.4° | 145.6° |
C14 | C15 | H8 | H9 | 144.5° | 145.8° |
O | C | H13 | H14 | 120.0° | 120.0° |
O | C | H13 | H15 | 120.0° | 120.0° |
O | C | H14 | H15 | 120.0° | 120.0° |
H1 | C2 | C3 | H2 | 0.2° | 0.1° |
H3 | C10 | C11 | H4 | 0.3° | 0.0° |
H5 | C13 | C14 | H6 | 144.3° | 145.0° |
H5 | C13 | C14 | H7 | 3.5° | 0.0° |
H5 | C13 | C15 | H8 | 3.4° | 0.0° |
H5 | C13 | C15 | H9 | 144.2° | 145.0° |
H6 | C14 | C15 | H8 | 140.8° | 145.0° |
H6 | C14 | C15 | H9 | 0.0° | 0.1° |
H7 | C14 | C15 | H8 | 0.0° | 0.1° |
H7 | C14 | C15 | H9 | 140.8° | 145.0° |
H11 | C5 | C6 | H12 | 0.3° | 0.2° |
H13 | C | H14 | H15 | 119.9° | 120.0° |