9T6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N7 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
N7 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
N4 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
N4 | C3 | sing | 1.31Å | 1.34Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
C5 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
C5 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
N12 | C10 | sing | 1.35Å | 1.36Å | |
C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
C2 | C10 | sing | 1.47Å | 1.45Å | |
C1 | N13 | sing | 1.38Å | 1.43Å | |
C10 | O11 | doub | 1.22Å | 1.22Å | |
N13 | C18 | sing | 1.47Å | 1.46Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.55Å | |
C17 | C23 | sing | 1.53Å | 1.53Å | |
C16 | C20 | sing | 1.53Å | 1.51Å | |
C18 | C14 | sing | 1.53Å | 1.52Å | |
C23 | C21 | sing | 1.53Å | 1.52Å | |
C20 | O24 | sing | 1.43Å | 1.41Å | |
C20 | C15 | sing | 1.53Å | 1.54Å | |
C20 | C22 | sing | 1.53Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | C19 | sing | 1.53Å | 1.54Å | |
C21 | C22 | sing | 1.53Å | 1.54Å | |
C21 | C19 | sing | 1.53Å | 1.54Å | |
C9 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C19 | H4 | sing | 1.09Å | 1.10Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C23 | H6 | sing | 1.09Å | 1.10Å | |
C23 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
N7 | H18 | sing | 0.97Å | 1.00Å | |
N12 | H19 | sing | 0.97Å | 1.00Å | |
N12 | H20 | sing | 0.97Å | 1.00Å | |
N13 | H21 | sing | 1.01Å | 1.00Å | |
O24 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | N7 | C8 | 110.0° | 110.1° |
N7 | C6 | N4 | 124.5° | 132.8° |
N7 | C6 | C5 | 108.5° | 107.0° |
C6 | N7 | H18 | 125.0° | 124.9° |
N7 | C8 | C9 | 107.2° | 109.9° |
N7 | C8 | H3 | 126.4° | 125.1° |
C8 | N7 | H18 | 125.0° | 125.0° |
C6 | N4 | C3 | 114.5° | 122.1° |
N4 | C6 | C5 | 127.0° | 120.2° |
N4 | C3 | C2 | 122.6° | 121.5° |
N4 | C3 | H2 | 118.7° | 119.2° |
C6 | C5 | C9 | 105.7° | 106.3° |
C6 | C5 | C1 | 117.5° | 119.6° |
C3 | C2 | C1 | 122.7° | 118.9° |
C3 | C2 | C10 | 116.1° | 120.6° |
C2 | C3 | H2 | 118.7° | 119.3° |
C8 | C9 | C5 | 108.7° | 106.8° |
C8 | C9 | H1 | 125.7° | 126.7° |
C9 | C8 | H3 | 126.4° | 125.0° |
C9 | C5 | C1 | 136.8° | 134.1° |
C5 | C9 | H1 | 125.6° | 126.6° |
C5 | C1 | C2 | 115.7° | 117.7° |
C5 | C1 | N13 | 125.8° | 121.1° |
N12 | C10 | C2 | 111.2° | 120.0° |
N12 | C10 | O11 | 126.7° | 120.0° |
C10 | N12 | H19 | 120.0° | 120.0° |
C10 | N12 | H20 | 120.0° | 120.0° |
C1 | C2 | C10 | 121.1° | 120.5° |
C2 | C1 | N13 | 118.5° | 121.2° |
C2 | C10 | O11 | 122.1° | 120.0° |
C1 | N13 | C18 | 114.6° | 110.9° |
C1 | N13 | H21 | 108.2° | 111.0° |
N13 | C18 | C17 | 106.7° | 109.4° |
N13 | C18 | C14 | 117.4° | 109.5° |
N13 | C18 | H17 | 108.6° | 109.5° |
C18 | N13 | H21 | 108.2° | 111.0° |
C16 | C17 | C18 | 107.3° | 109.4° |
C16 | C17 | C23 | 109.2° | 109.5° |
C17 | C16 | C20 | 107.6° | 109.5° |
C17 | C16 | H12 | 110.0° | 109.5° |
C17 | C16 | H13 | 109.9° | 109.4° |
C16 | C17 | H16 | 108.6° | 109.5° |
C18 | C17 | C23 | 114.8° | 109.5° |
C17 | C18 | C14 | 108.4° | 109.5° |
C18 | C17 | H16 | 108.3° | 109.5° |
C17 | C18 | H17 | 107.5° | 109.5° |
C17 | C23 | C21 | 109.3° | 109.5° |
C17 | C23 | H6 | 109.5° | 109.5° |
C17 | C23 | H7 | 109.5° | 109.5° |
C23 | C17 | H16 | 108.5° | 109.5° |
C16 | C20 | O24 | 103.1° | 109.4° |
C16 | C20 | C15 | 110.9° | 109.5° |
C16 | C20 | C22 | 109.9° | 109.5° |
C20 | C16 | H12 | 109.9° | 109.5° |
C20 | C16 | H13 | 110.0° | 109.5° |
C18 | C14 | C15 | 105.8° | 109.5° |
C18 | C14 | C19 | 111.9° | 109.5° |
C18 | C14 | H15 | 110.2° | 109.4° |
C14 | C18 | H17 | 107.8° | 109.5° |
C23 | C21 | C22 | 106.6° | 109.5° |
C23 | C21 | C19 | 108.9° | 109.5° |
C21 | C23 | H6 | 109.5° | 109.5° |
C21 | C23 | H7 | 109.5° | 109.4° |
C23 | C21 | H14 | 110.4° | 109.5° |
O24 | C20 | C15 | 113.6° | 109.5° |
O24 | C20 | C22 | 110.5° | 109.5° |
C20 | O24 | H22 | 109.5° | 114.0° |
C15 | C20 | C22 | 108.8° | 109.5° |
C20 | C15 | C14 | 110.0° | 109.5° |
C20 | C15 | H10 | 109.3° | 109.5° |
C20 | C15 | H11 | 109.3° | 109.5° |
C20 | C22 | C21 | 109.9° | 109.5° |
C20 | C22 | H8 | 109.4° | 109.5° |
C20 | C22 | H9 | 109.4° | 109.4° |
C15 | C14 | C19 | 108.8° | 109.5° |
C14 | C15 | H10 | 109.3° | 109.4° |
C14 | C15 | H11 | 109.3° | 109.4° |
C15 | C14 | H15 | 110.0° | 109.5° |
C14 | C19 | C21 | 111.1° | 109.5° |
C14 | C19 | H4 | 109.1° | 109.5° |
C14 | C19 | H5 | 109.1° | 109.5° |
C19 | C14 | H15 | 110.0° | 109.5° |
C22 | C21 | C19 | 110.6° | 109.4° |
C21 | C22 | H8 | 109.4° | 109.4° |
C21 | C22 | H9 | 109.4° | 109.5° |
C22 | C21 | H14 | 110.2° | 109.5° |
C21 | C19 | H4 | 109.1° | 109.5° |
C21 | C19 | H5 | 109.1° | 109.4° |
C19 | C21 | H14 | 110.2° | 109.5° |
H4 | C19 | H5 | 109.5° | 109.5° |
H6 | C23 | H7 | 109.4° | 109.5° |
H8 | C22 | H9 | 109.4° | 109.5° |
H10 | C15 | H11 | 109.5° | 109.4° |
H12 | C16 | H13 | 109.5° | 109.5° |
H19 | N12 | H20 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | N7 | C8 | H18 | 180.0° | 180.0° |
N7 | C6 | N4 | C5 | 180.0° | 179.8° |
N7 | C6 | N4 | C3 | 179.9° | 179.8° |
C6 | N7 | C8 | C9 | 0.1° | 0.1° |
N7 | C6 | C5 | C9 | 0.2° | 0.1° |
N7 | C6 | C5 | C1 | 179.8° | 179.8° |
C6 | N7 | C8 | H3 | 179.9° | 179.9° |
C8 | N7 | C6 | N4 | 179.8° | 179.9° |
C8 | N7 | C6 | C5 | 0.2° | 0.0° |
N7 | C8 | C9 | H3 | 180.0° | 180.0° |
N7 | C8 | C9 | C5 | 0.0° | 0.2° |
N7 | C8 | C9 | H1 | 180.0° | 180.0° |
C6 | N4 | C3 | C2 | 0.8° | 0.1° |
N4 | C6 | C5 | C9 | 179.8° | 180.0° |
N4 | C6 | C5 | C1 | 0.1° | 0.0° |
C6 | N4 | C3 | H2 | 179.2° | 180.0° |
N4 | C6 | N7 | H18 | 0.2° | 0.1° |
C3 | N4 | C6 | C5 | 0.1° | 0.0° |
N4 | C3 | C2 | H2 | 180.0° | 180.0° |
N4 | C3 | C2 | C1 | 1.2° | 0.1° |
N4 | C3 | C2 | C10 | 179.6° | 179.9° |
C6 | C5 | C9 | C8 | 0.1° | 0.2° |
C6 | C5 | C9 | C1 | 179.6° | 180.0° |
C6 | C5 | C1 | C2 | 0.2° | 0.0° |
C6 | C5 | C1 | N13 | 179.8° | 180.0° |
C6 | C5 | C9 | H1 | 179.9° | 180.0° |
C5 | C6 | N7 | H18 | 179.8° | 180.0° |
C3 | C2 | C1 | C5 | 0.9° | 0.1° |
C3 | C2 | C10 | N12 | 10.1° | 5.6° |
C3 | C2 | C1 | C10 | 178.3° | 180.0° |
C3 | C2 | C1 | N13 | 179.1° | 179.9° |
C3 | C2 | C10 | O11 | 170.8° | 174.4° |
C8 | C9 | C5 | H1 | 180.0° | 179.8° |
C8 | C9 | C5 | C1 | 179.6° | 179.8° |
C9 | C8 | N7 | H18 | 179.9° | 179.9° |
C9 | C5 | C1 | C2 | 179.3° | 180.0° |
C9 | C5 | C1 | N13 | 0.7° | 0.0° |
C5 | C9 | C8 | H3 | 180.0° | 179.8° |
C5 | C1 | C2 | N13 | 180.0° | 180.0° |
C5 | C1 | C2 | C10 | 179.2° | 179.9° |
C5 | C1 | N13 | C18 | 3.3° | 99.7° |
C1 | C5 | C9 | H1 | 0.4° | 0.0° |
C5 | C1 | N13 | H21 | 124.1° | 136.4° |
N12 | C10 | C2 | C1 | 168.3° | 174.4° |
N12 | C10 | C2 | O11 | 179.1° | 180.0° |
C10 | N12 | H19 | H20 | 180.0° | 180.0° |
C1 | C2 | C10 | O11 | 10.8° | 5.6° |
C2 | C1 | N13 | C18 | 176.7° | 80.3° |
C1 | C2 | C3 | H2 | 178.8° | 180.0° |
C2 | C1 | N13 | H21 | 55.9° | 43.6° |
C10 | C2 | C1 | N13 | 0.8° | 0.1° |
C10 | C2 | C3 | H2 | 0.4° | 0.0° |
C2 | C10 | N12 | H19 | 179.1° | 0.0° |
C2 | C10 | N12 | H20 | 0.9° | 180.0° |
C1 | N13 | C18 | H21 | 120.8° | 123.9° |
C1 | N13 | C18 | C17 | 89.8° | 155.1° |
C1 | N13 | C18 | C14 | 148.4° | 84.9° |
C1 | N13 | C18 | H17 | 25.9° | 35.1° |
O11 | C10 | N12 | H19 | 0.0° | 180.0° |
O11 | C10 | N12 | H20 | 180.0° | 0.0° |
N13 | C18 | C17 | C16 | 164.5° | 180.0° |
N13 | C18 | C17 | C14 | 127.3° | 120.0° |
N13 | C18 | C17 | H17 | 116.3° | 120.0° |
N13 | C18 | C17 | C23 | 74.0° | 60.0° |
N13 | C18 | C14 | H17 | 122.9° | 120.1° |
N13 | C18 | C14 | C15 | 173.9° | 179.9° |
N13 | C18 | C14 | C19 | 67.8° | 59.9° |
N13 | C18 | C14 | H15 | 55.0° | 60.0° |
N13 | C18 | C17 | H16 | 47.4° | 60.0° |
C16 | C17 | C18 | C23 | 121.5° | 120.0° |
C16 | C17 | C18 | H16 | 117.1° | 120.0° |
C16 | C17 | C23 | H16 | 118.2° | 120.0° |
C17 | C16 | C20 | H12 | 119.7° | 120.0° |
C17 | C16 | C20 | H13 | 119.7° | 120.0° |
C16 | C17 | C18 | C14 | 68.2° | 60.0° |
C16 | C17 | C23 | C21 | 63.9° | 60.0° |
C17 | C16 | C20 | O24 | 178.6° | 180.0° |
C17 | C16 | C20 | C15 | 59.5° | 60.0° |
C17 | C16 | C20 | C22 | 60.8° | 60.0° |
C16 | C17 | C23 | H6 | 56.0° | 180.0° |
C16 | C17 | C23 | H7 | 176.1° | 59.9° |
C17 | C16 | H12 | H13 | 120.9° | 120.0° |
C16 | C17 | C18 | H17 | 48.1° | 60.0° |
C18 | C17 | C23 | H16 | 121.3° | 120.0° |
C18 | C17 | C16 | C20 | 63.2° | 60.0° |
C17 | C18 | C14 | H17 | 116.1° | 120.0° |
C18 | C17 | C23 | C21 | 56.5° | 60.0° |
C17 | C18 | C14 | C15 | 65.1° | 60.0° |
C17 | C18 | C14 | C19 | 53.2° | 60.0° |
C18 | C17 | C23 | H6 | 176.5° | 60.0° |
C18 | C17 | C23 | H7 | 63.4° | 179.9° |
C18 | C17 | C16 | H12 | 56.5° | 60.0° |
C18 | C17 | C16 | H13 | 177.1° | 180.0° |
C17 | C18 | C14 | H15 | 176.0° | 180.0° |
C17 | C18 | N13 | H21 | 31.0° | 31.3° |
C23 | C17 | C16 | C20 | 61.8° | 60.0° |
C23 | C17 | C18 | C14 | 53.3° | 60.0° |
C17 | C23 | C21 | H6 | 120.0° | 120.0° |
C17 | C23 | C21 | H7 | 120.0° | 120.0° |
C17 | C23 | C21 | C22 | 61.6° | 59.9° |
C17 | C23 | C21 | C19 | 57.6° | 60.0° |
C17 | C23 | H6 | H7 | 120.1° | 120.0° |
C23 | C17 | C16 | H12 | 178.5° | 180.0° |
C23 | C17 | C16 | H13 | 57.9° | 60.0° |
C17 | C23 | C21 | H14 | 178.7° | 180.0° |
C23 | C17 | C18 | H17 | 169.7° | 180.0° |
C16 | C20 | O24 | C15 | 120.1° | 120.0° |
C16 | C20 | O24 | C22 | 117.4° | 120.0° |
C16 | C20 | C15 | C22 | 121.0° | 120.0° |
C16 | C20 | C15 | C14 | 59.0° | 60.0° |
C16 | C20 | C22 | C21 | 61.6° | 60.0° |
C16 | C20 | C22 | H8 | 178.3° | 60.0° |
C16 | C20 | C22 | H9 | 58.5° | 180.0° |
C16 | C20 | C15 | H10 | 61.1° | 180.0° |
C16 | C20 | C15 | H11 | 179.0° | 60.0° |
C20 | C16 | H12 | H13 | 120.9° | 120.0° |
C20 | C16 | C17 | H16 | 179.9° | 180.0° |
C16 | C20 | O24 | H22 | 180.0° | 180.0° |
C18 | C14 | C15 | C20 | 60.1° | 60.0° |
C18 | C14 | C15 | C19 | 120.4° | 120.0° |
C18 | C14 | C15 | H15 | 119.0° | 120.0° |
C18 | C14 | C19 | H15 | 122.9° | 119.9° |
C18 | C14 | C19 | C21 | 59.1° | 60.0° |
C18 | C14 | C19 | H4 | 61.1° | 180.0° |
C18 | C14 | C19 | H5 | 179.4° | 59.9° |
C18 | C14 | C15 | H10 | 60.0° | 179.9° |
C18 | C14 | C15 | H11 | 179.8° | 60.1° |
C14 | C18 | C17 | H16 | 174.7° | 180.0° |
C14 | C18 | N13 | H21 | 90.8° | 151.2° |
C23 | C21 | C22 | C20 | 60.6° | 60.0° |
C23 | C21 | C19 | C14 | 60.3° | 60.0° |
C23 | C21 | C22 | C19 | 118.2° | 120.0° |
C23 | C21 | C22 | H14 | 119.8° | 120.1° |
C23 | C21 | C19 | H14 | 121.2° | 120.0° |
C23 | C21 | C19 | H4 | 60.0° | 180.0° |
C23 | C21 | C19 | H5 | 179.5° | 60.0° |
C21 | C23 | H6 | H7 | 120.1° | 119.9° |
C23 | C21 | C22 | H8 | 179.3° | 60.0° |
C23 | C21 | C22 | H9 | 59.5° | 180.0° |
C21 | C23 | C17 | H16 | 177.9° | 179.9° |
O24 | C20 | C15 | C22 | 123.5° | 120.0° |
O24 | C20 | C15 | C14 | 174.5° | 180.0° |
O24 | C20 | C22 | C21 | 174.7° | 180.0° |
O24 | C20 | C22 | H8 | 65.2° | 60.0° |
O24 | C20 | C22 | H9 | 54.6° | 60.0° |
O24 | C20 | C15 | H10 | 54.4° | 60.0° |
O24 | C20 | C15 | H11 | 65.4° | 60.0° |
O24 | C20 | C16 | H12 | 61.7° | 60.0° |
O24 | C20 | C16 | H13 | 58.9° | 60.0° |
C20 | C15 | C14 | H10 | 120.1° | 120.1° |
C20 | C15 | C14 | H11 | 120.1° | 120.1° |
C20 | C15 | C14 | C19 | 60.3° | 60.0° |
C15 | C20 | C22 | C21 | 60.0° | 60.0° |
C15 | C20 | C22 | H8 | 60.1° | 180.0° |
C15 | C20 | C22 | H9 | 179.9° | 60.0° |
C20 | C15 | H10 | H11 | 119.8° | 120.1° |
C15 | C20 | C16 | H12 | 60.2° | 60.0° |
C15 | C20 | C16 | H13 | 179.2° | 180.0° |
C20 | C15 | C14 | H15 | 179.1° | 180.0° |
C15 | C20 | O24 | H22 | 59.9° | 60.0° |
C22 | C20 | C15 | C14 | 62.1° | 60.0° |
C20 | C22 | C21 | H8 | 120.1° | 120.0° |
C20 | C22 | C21 | H9 | 120.1° | 120.0° |
C20 | C22 | C21 | C19 | 57.6° | 60.0° |
C20 | C22 | H8 | H9 | 119.8° | 120.0° |
C22 | C20 | C15 | H10 | 177.9° | 60.0° |
C22 | C20 | C15 | H11 | 58.0° | 180.0° |
C22 | C20 | C16 | H12 | 179.4° | 180.0° |
C22 | C20 | C16 | H13 | 58.9° | 60.0° |
C20 | C22 | C21 | H14 | 179.6° | 180.0° |
C22 | C20 | O24 | H22 | 62.6° | 60.0° |
C15 | C14 | C19 | H15 | 120.6° | 120.1° |
C15 | C14 | C19 | C21 | 57.4° | 60.0° |
C15 | C14 | C19 | H4 | 177.6° | 60.0° |
C15 | C14 | C19 | H5 | 62.9° | 179.9° |
C14 | C15 | H10 | H11 | 119.7° | 119.9° |
C15 | C14 | C18 | H17 | 51.0° | 60.0° |
C14 | C19 | C21 | C22 | 56.5° | 60.0° |
C14 | C19 | C21 | H4 | 120.3° | 120.0° |
C14 | C19 | C21 | H5 | 120.2° | 120.0° |
C14 | C19 | H4 | H5 | 119.2° | 120.0° |
C19 | C14 | C15 | H10 | 179.7° | 60.1° |
C19 | C14 | C15 | H11 | 59.8° | 179.9° |
C14 | C19 | C21 | H14 | 178.5° | 180.0° |
C19 | C14 | C18 | H17 | 169.3° | 180.0° |
C22 | C21 | C19 | H14 | 122.1° | 120.0° |
C22 | C21 | C19 | H4 | 176.7° | 60.0° |
C22 | C21 | C19 | H5 | 63.8° | 180.0° |
C22 | C21 | C23 | H6 | 58.3° | 180.0° |
C22 | C21 | C23 | H7 | 178.4° | 60.0° |
C21 | C22 | H8 | H9 | 119.8° | 120.0° |
C21 | C19 | H4 | H5 | 119.3° | 120.0° |
C19 | C21 | C23 | H6 | 177.6° | 60.0° |
C19 | C21 | C23 | H7 | 62.4° | 180.0° |
C19 | C21 | C22 | H8 | 62.5° | 180.0° |
C19 | C21 | C22 | H9 | 177.7° | 60.0° |
C21 | C19 | C14 | H15 | 178.0° | 179.9° |
H1 | C9 | C8 | H3 | 0.0° | 0.0° |
H3 | C8 | N7 | H18 | 0.1° | 0.1° |
H4 | C19 | C21 | H14 | 61.2° | 60.0° |
H4 | C19 | C14 | H15 | 61.7° | 60.1° |
H5 | C19 | C21 | H14 | 58.3° | 60.1° |
H5 | C19 | C14 | H15 | 57.8° | 60.0° |
H6 | C23 | C21 | H14 | 61.3° | 60.0° |
H6 | C23 | C17 | H16 | 62.2° | 60.0° |
H7 | C23 | C21 | H14 | 58.7° | 60.0° |
H7 | C23 | C17 | H16 | 57.9° | 60.0° |
H8 | C22 | C21 | H14 | 59.5° | 60.0° |
H9 | C22 | C21 | H14 | 60.3° | 60.0° |
H10 | C15 | C14 | H15 | 59.0° | 60.0° |
H11 | C15 | C14 | H15 | 60.8° | 59.9° |
H12 | C16 | C17 | H16 | 60.4° | 60.0° |
H13 | C16 | C17 | H16 | 60.2° | 60.0° |
H15 | C14 | C18 | H17 | 67.9° | 60.0° |
H16 | C17 | C18 | H17 | 68.9° | 60.0° |
H17 | C18 | N13 | H21 | 146.6° | 88.7° |