T6I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O8 | C3 | doub | 1.21Å | 1.26Å | |
O15 | C3 | sing | 1.34Å | 1.27Å | |
C3 | C1 | sing | 1.51Å | 1.54Å | |
C1 | C21 | sing | 1.53Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
F22 | C11 | sing | 1.40Å | 1.37Å | |
C11 | C5 | sing | 1.51Å | 1.53Å | |
C11 | C10 | sing | 1.51Å | 1.52Å | |
N4 | C5 | sing | 1.35Å | 1.37Å | |
N4 | C2 | sing | 1.47Å | 1.45Å | |
C7 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C7 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | O9 | doub | 1.21Å | 1.23Å | |
C2 | C6 | sing | 1.51Å | 1.53Å | |
C28 | C23 | sing | 1.51Å | 1.51Å | |
C28 | C27 | sing | 1.53Å | 1.53Å | |
C10 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
C27 | C26 | sing | 1.53Å | 1.52Å | |
C6 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.51Å | 1.51Å | |
C12 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C25 | sing | 1.53Å | 1.53Å | |
C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | C20 | sing | 1.51Å | 1.50Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
C21 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.09Å | 1.10Å | |
C21 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C27 | H21 | sing | 1.09Å | 1.10Å | |
C27 | H22 | sing | 1.09Å | 1.10Å | |
C28 | H23 | sing | 1.09Å | 1.10Å | |
C28 | H24 | sing | 1.09Å | 1.10Å | |
N4 | H25 | sing | 0.97Å | 1.00Å | |
O15 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O8 | C3 | O15 | 128.7° | 120.0° |
O8 | C3 | C1 | 115.2° | 120.0° |
O15 | C3 | C1 | 116.2° | 120.0° |
C3 | O15 | H26 | 109.5° | 117.0° |
C3 | C1 | C21 | 104.9° | 109.5° |
C3 | C1 | C2 | 113.6° | 109.5° |
C3 | C1 | H1 | 108.7° | 109.5° |
C21 | C1 | C2 | 112.2° | 109.5° |
C21 | C1 | H1 | 108.6° | 109.4° |
C1 | C21 | H14 | 109.5° | 109.5° |
C1 | C21 | H15 | 109.5° | 109.5° |
C1 | C21 | H16 | 109.5° | 109.5° |
C1 | C2 | N4 | 110.8° | 109.5° |
C1 | C2 | C6 | 115.3° | 109.5° |
C2 | C1 | H1 | 108.6° | 109.5° |
C1 | C2 | H2 | 106.7° | 109.5° |
F22 | C11 | C5 | 111.4° | 109.5° |
F22 | C11 | C10 | 111.8° | 109.5° |
F22 | C11 | H4 | 108.7° | 109.5° |
C5 | C11 | C10 | 111.2° | 109.4° |
C11 | C5 | N4 | 114.3° | 120.0° |
C11 | C5 | O9 | 122.8° | 120.0° |
C5 | C11 | H4 | 106.6° | 109.5° |
C11 | C10 | C7 | 121.0° | 120.1° |
C11 | C10 | C16 | 120.1° | 120.1° |
C10 | C11 | H4 | 106.8° | 109.5° |
C5 | N4 | C2 | 123.8° | 120.0° |
N4 | C5 | O9 | 122.8° | 120.0° |
C5 | N4 | H25 | 118.1° | 120.0° |
N4 | C2 | C6 | 109.2° | 109.5° |
N4 | C2 | H2 | 107.7° | 109.4° |
C2 | N4 | H25 | 118.1° | 120.0° |
C10 | C7 | C23 | 120.9° | 120.6° |
C7 | C10 | C16 | 118.9° | 119.8° |
C10 | C7 | H3 | 119.5° | 119.7° |
C7 | C23 | C28 | 119.0° | 117.8° |
C7 | C23 | C24 | 119.6° | 119.7° |
C23 | C7 | H3 | 119.5° | 119.7° |
C2 | C6 | C13 | 120.2° | 120.0° |
C2 | C6 | C12 | 121.7° | 120.0° |
C6 | C2 | H2 | 106.8° | 109.5° |
C23 | C28 | C27 | 113.0° | 110.6° |
C28 | C23 | C24 | 121.4° | 122.6° |
C23 | C28 | H23 | 108.6° | 109.2° |
C23 | C28 | H24 | 108.6° | 109.3° |
C28 | C27 | C26 | 110.4° | 108.5° |
C28 | C27 | H21 | 109.2° | 109.7° |
C28 | C27 | H22 | 109.2° | 109.7° |
C27 | C28 | H23 | 108.6° | 109.2° |
C27 | C28 | H24 | 108.6° | 109.3° |
C10 | C16 | C14 | 120.6° | 119.8° |
C10 | C16 | H8 | 119.7° | 120.1° |
C23 | C24 | C14 | 119.3° | 119.7° |
C23 | C24 | C25 | 121.9° | 122.5° |
C27 | C26 | C25 | 110.6° | 108.4° |
C27 | C26 | H19 | 109.2° | 109.7° |
C27 | C26 | H20 | 109.2° | 109.7° |
C26 | C27 | H21 | 109.2° | 109.7° |
C26 | C27 | H22 | 109.2° | 109.7° |
C13 | C6 | C12 | 118.1° | 120.0° |
C6 | C13 | C17 | 120.9° | 120.0° |
C6 | C13 | H6 | 119.5° | 120.0° |
C6 | C12 | C18 | 121.1° | 120.0° |
C6 | C12 | H5 | 119.5° | 120.0° |
C16 | C14 | C24 | 120.6° | 120.5° |
C16 | C14 | H7 | 119.7° | 119.7° |
C14 | C16 | H8 | 119.7° | 120.1° |
C13 | C17 | C19 | 120.5° | 120.0° |
C17 | C13 | H6 | 119.5° | 120.0° |
C13 | C17 | H9 | 119.8° | 120.0° |
C14 | C24 | C25 | 118.8° | 117.8° |
C24 | C14 | H7 | 119.7° | 119.7° |
C24 | C25 | C26 | 113.5° | 110.6° |
C24 | C25 | H17 | 108.4° | 109.2° |
C24 | C25 | H18 | 108.5° | 109.2° |
C12 | C18 | C19 | 120.6° | 120.0° |
C18 | C12 | H5 | 119.4° | 120.0° |
C12 | C18 | H10 | 119.7° | 120.0° |
C26 | C25 | H17 | 108.5° | 109.3° |
C26 | C25 | H18 | 108.5° | 109.2° |
C25 | C26 | H19 | 109.2° | 109.6° |
C25 | C26 | H20 | 109.2° | 109.7° |
C17 | C19 | C18 | 118.8° | 120.0° |
C17 | C19 | C20 | 121.0° | 120.0° |
C19 | C17 | H9 | 119.7° | 120.0° |
C18 | C19 | C20 | 120.2° | 120.0° |
C19 | C18 | H10 | 119.7° | 120.0° |
C19 | C20 | H11 | 109.5° | 109.5° |
C19 | C20 | H12 | 109.4° | 109.5° |
C19 | C20 | H13 | 109.5° | 109.5° |
H11 | C20 | H12 | 109.5° | 109.4° |
H11 | C20 | H13 | 109.5° | 109.5° |
H12 | C20 | H13 | 109.5° | 109.4° |
H14 | C21 | H15 | 109.4° | 109.5° |
H14 | C21 | H16 | 109.5° | 109.5° |
H15 | C21 | H16 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.4° | 109.3° |
H19 | C26 | H20 | 109.5° | 109.8° |
H21 | C27 | H22 | 109.5° | 109.6° |
H23 | C28 | H24 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O8 | C3 | O15 | C1 | 179.4° | 180.0° |
O8 | C3 | C1 | C21 | 112.7° | 127.0° |
O8 | C3 | C1 | C2 | 124.4° | 7.0° |
O8 | C3 | C1 | H1 | 3.4° | 113.0° |
O8 | C3 | O15 | H26 | 0.0° | 0.0° |
O15 | C3 | C1 | C21 | 67.9° | 53.0° |
O15 | C3 | C1 | C2 | 55.0° | 173.0° |
O15 | C3 | C1 | H1 | 176.1° | 67.0° |
C3 | C1 | C21 | C2 | 123.8° | 120.0° |
C3 | C1 | C21 | H1 | 116.0° | 120.0° |
C3 | C1 | C2 | H1 | 121.1° | 120.0° |
C3 | C1 | C2 | N4 | 59.9° | 174.1° |
C3 | C1 | C2 | C6 | 175.3° | 65.9° |
C3 | C1 | C2 | H2 | 57.0° | 54.1° |
C3 | C1 | C21 | H14 | 180.0° | 60.0° |
C3 | C1 | C21 | H15 | 60.0° | 180.0° |
C3 | C1 | C21 | H16 | 60.0° | 60.0° |
C1 | C3 | O15 | H26 | 179.4° | 179.9° |
C21 | C1 | C2 | H1 | 120.1° | 120.0° |
C21 | C1 | C2 | N4 | 178.7° | 65.9° |
C21 | C1 | C2 | C6 | 56.6° | 54.1° |
C21 | C1 | C2 | H2 | 61.8° | 174.1° |
C1 | C21 | H14 | H15 | 120.0° | 120.0° |
C1 | C21 | H14 | H16 | 120.0° | 120.0° |
C1 | C21 | H15 | H16 | 120.0° | 120.0° |
C1 | C2 | N4 | C5 | 164.5° | 85.0° |
C1 | C2 | N4 | C6 | 128.1° | 120.0° |
C1 | C2 | N4 | H2 | 116.3° | 120.0° |
C1 | C2 | C6 | H2 | 118.3° | 120.0° |
C1 | C2 | C6 | C13 | 81.6° | 101.1° |
C1 | C2 | C6 | C12 | 99.5° | 79.2° |
C2 | C1 | C21 | H14 | 56.1° | 180.0° |
C2 | C1 | C21 | H15 | 63.8° | 60.0° |
C2 | C1 | C21 | H16 | 176.2° | 60.0° |
C1 | C2 | N4 | H25 | 15.5° | 95.0° |
F22 | C11 | C5 | C10 | 125.5° | 120.0° |
F22 | C11 | C5 | H4 | 118.4° | 120.0° |
F22 | C11 | C10 | H4 | 118.7° | 120.0° |
F22 | C11 | C5 | N4 | 157.6° | 105.0° |
F22 | C11 | C10 | C7 | 100.3° | 125.0° |
F22 | C11 | C5 | O9 | 23.0° | 75.0° |
F22 | C11 | C10 | C16 | 79.6° | 55.0° |
C5 | C11 | C10 | H4 | 116.0° | 120.0° |
C11 | C5 | N4 | O9 | 179.4° | 180.0° |
C11 | C5 | N4 | C2 | 174.4° | 180.0° |
C5 | C11 | C10 | C7 | 134.4° | 115.0° |
C5 | C11 | C10 | C16 | 45.7° | 65.0° |
C11 | C5 | N4 | H25 | 5.6° | 0.0° |
C10 | C11 | C5 | N4 | 76.9° | 135.0° |
C11 | C10 | C7 | C16 | 179.9° | 180.0° |
C11 | C10 | C7 | C23 | 179.9° | 180.0° |
C10 | C11 | C5 | O9 | 102.5° | 45.0° |
C11 | C10 | C16 | C14 | 179.9° | 179.9° |
C11 | C10 | C7 | H3 | 0.1° | 0.3° |
C11 | C10 | C16 | H8 | 0.1° | 0.2° |
C5 | N4 | C2 | H25 | 180.0° | 180.0° |
C5 | N4 | C2 | C6 | 67.4° | 155.0° |
C5 | N4 | C2 | H2 | 48.2° | 35.0° |
N4 | C5 | C11 | H4 | 39.2° | 15.0° |
C2 | N4 | C5 | O9 | 5.1° | 0.0° |
N4 | C2 | C6 | H2 | 116.2° | 120.0° |
N4 | C2 | C6 | C13 | 44.0° | 138.9° |
N4 | C2 | C6 | C12 | 135.0° | 40.8° |
N4 | C2 | C1 | H1 | 61.1° | 54.1° |
C10 | C7 | C23 | H3 | 180.0° | 179.7° |
C10 | C7 | C23 | C28 | 180.0° | 179.4° |
C10 | C7 | C23 | C24 | 0.0° | 0.3° |
C7 | C10 | C16 | C14 | 0.1° | 0.1° |
C7 | C10 | C11 | H4 | 18.4° | 5.0° |
C7 | C10 | C16 | H8 | 180.0° | 179.9° |
C7 | C23 | C28 | C24 | 179.9° | 179.7° |
C7 | C23 | C28 | C27 | 162.8° | 162.4° |
C23 | C7 | C10 | C16 | 0.0° | 0.0° |
C7 | C23 | C24 | C14 | 0.1° | 0.4° |
C7 | C23 | C24 | C25 | 180.0° | 179.3° |
C7 | C23 | C28 | H23 | 76.7° | 77.4° |
C7 | C23 | C28 | H24 | 42.3° | 42.1° |
O9 | C5 | C11 | H4 | 141.4° | 165.0° |
O9 | C5 | N4 | H25 | 174.9° | 180.0° |
C2 | C6 | C13 | C12 | 179.0° | 179.7° |
C2 | C6 | C13 | C17 | 179.4° | 180.0° |
C2 | C6 | C12 | C18 | 179.5° | 180.0° |
C6 | C2 | C1 | H1 | 63.6° | 174.1° |
C2 | C6 | C12 | H5 | 0.5° | 0.0° |
C2 | C6 | C13 | H6 | 0.6° | 0.0° |
C6 | C2 | N4 | H25 | 112.6° | 25.0° |
C23 | C28 | C27 | H23 | 120.5° | 120.2° |
C23 | C28 | C27 | H24 | 120.5° | 120.3° |
C23 | C28 | C27 | C26 | 48.0° | 51.1° |
C28 | C23 | C24 | C14 | 180.0° | 179.3° |
C28 | C23 | C24 | C25 | 0.1° | 1.1° |
C28 | C23 | C7 | H3 | 0.0° | 0.3° |
C23 | C28 | C27 | H21 | 168.1° | 68.7° |
C23 | C28 | C27 | H22 | 72.2° | 170.8° |
C23 | C28 | H23 | H24 | 118.4° | 119.5° |
C27 | C28 | C23 | C24 | 17.3° | 17.9° |
C28 | C27 | C26 | H21 | 120.1° | 119.8° |
C28 | C27 | C26 | H22 | 120.1° | 119.8° |
C28 | C27 | C26 | C25 | 62.6° | 69.8° |
C28 | C27 | C26 | H19 | 57.6° | 170.5° |
C28 | C27 | C26 | H20 | 177.3° | 49.9° |
C28 | C27 | H21 | H22 | 119.6° | 120.5° |
C27 | C28 | H23 | H24 | 118.4° | 119.5° |
C10 | C16 | C14 | H8 | 180.0° | 180.0° |
C10 | C16 | C14 | C24 | 0.1° | 0.0° |
C16 | C10 | C7 | H3 | 180.0° | 179.8° |
C16 | C10 | C11 | H4 | 161.7° | 175.0° |
C10 | C16 | C14 | H7 | 179.9° | 179.9° |
C23 | C24 | C14 | C16 | 0.1° | 0.3° |
C23 | C24 | C14 | C25 | 179.9° | 179.7° |
C23 | C24 | C25 | C26 | 14.1° | 18.1° |
C24 | C23 | C7 | H3 | 180.0° | 180.0° |
C23 | C24 | C14 | H7 | 179.9° | 179.7° |
C23 | C24 | C25 | H17 | 106.5° | 102.2° |
C23 | C24 | C25 | H18 | 134.8° | 138.3° |
C24 | C23 | C28 | H23 | 103.3° | 102.3° |
C24 | C23 | C28 | H24 | 137.8° | 138.2° |
C27 | C26 | C25 | C24 | 44.8° | 51.2° |
C27 | C26 | C25 | H19 | 120.2° | 119.7° |
C27 | C26 | C25 | H20 | 120.1° | 119.7° |
C27 | C26 | C25 | H17 | 75.8° | 69.1° |
C27 | C26 | C25 | H18 | 165.5° | 171.4° |
C27 | C26 | H19 | H20 | 119.5° | 120.6° |
C26 | C27 | H21 | H22 | 119.6° | 120.5° |
C26 | C27 | C28 | H23 | 72.6° | 69.2° |
C26 | C27 | C28 | H24 | 168.5° | 171.4° |
C6 | C13 | C17 | H6 | 180.0° | 180.0° |
C13 | C6 | C12 | C18 | 0.5° | 0.3° |
C6 | C13 | C17 | C19 | 0.1° | 0.0° |
C13 | C6 | C2 | H2 | 160.2° | 18.9° |
C13 | C6 | C12 | H5 | 179.5° | 179.8° |
C6 | C13 | C17 | H9 | 179.9° | 179.9° |
C12 | C6 | C13 | C17 | 0.5° | 0.3° |
C6 | C12 | C18 | H5 | 180.0° | 180.0° |
C6 | C12 | C18 | C19 | 0.2° | 0.0° |
C12 | C6 | C2 | H2 | 18.8° | 160.8° |
C12 | C6 | C13 | H6 | 179.6° | 179.7° |
C6 | C12 | C18 | H10 | 179.8° | 180.0° |
C16 | C14 | C24 | H7 | 180.0° | 180.0° |
C16 | C14 | C24 | C25 | 180.0° | 179.4° |
C13 | C17 | C19 | H9 | 180.0° | 179.9° |
C13 | C17 | C19 | C18 | 0.2° | 0.3° |
C13 | C17 | C19 | C20 | 180.0° | 180.0° |
C14 | C24 | C25 | C26 | 166.0° | 162.2° |
C24 | C14 | C16 | H8 | 179.9° | 180.0° |
C14 | C24 | C25 | H17 | 73.4° | 77.5° |
C14 | C24 | C25 | H18 | 45.3° | 42.0° |
C24 | C25 | C26 | H17 | 120.6° | 120.3° |
C24 | C25 | C26 | H18 | 120.6° | 120.2° |
C25 | C24 | C14 | H7 | 0.0° | 0.6° |
C24 | C25 | H17 | H18 | 118.1° | 119.4° |
C24 | C25 | C26 | H19 | 75.4° | 170.9° |
C24 | C25 | C26 | H20 | 165.0° | 68.5° |
C12 | C18 | C19 | C17 | 0.2° | 0.3° |
C12 | C18 | C19 | H10 | 180.0° | 179.9° |
C12 | C18 | C19 | C20 | 180.0° | 180.0° |
C26 | C25 | H17 | H18 | 118.2° | 119.5° |
C25 | C26 | H19 | H20 | 119.5° | 120.5° |
C25 | C26 | C27 | H21 | 177.3° | 49.9° |
C25 | C26 | C27 | H22 | 57.6° | 170.4° |
C17 | C19 | C18 | C20 | 179.8° | 179.7° |
C19 | C17 | C13 | H6 | 179.9° | 180.0° |
C17 | C19 | C18 | H10 | 179.8° | 179.7° |
C17 | C19 | C20 | H11 | 89.9° | 90.0° |
C17 | C19 | C20 | H12 | 150.1° | 150.0° |
C17 | C19 | C20 | H13 | 30.1° | 30.1° |
C19 | C18 | C12 | H5 | 179.8° | 179.9° |
C18 | C19 | C17 | H9 | 179.8° | 179.6° |
C18 | C19 | C20 | H11 | 89.9° | 90.3° |
C18 | C19 | C20 | H12 | 30.1° | 29.7° |
C18 | C19 | C20 | H13 | 150.1° | 149.6° |
C20 | C19 | C17 | H9 | 0.0° | 0.1° |
C20 | C19 | C18 | H10 | 0.1° | 0.0° |
C19 | C20 | H11 | H12 | 120.0° | 120.1° |
C19 | C20 | H11 | H13 | 120.0° | 120.1° |
C19 | C20 | H12 | H13 | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 178.1° | 65.9° |
H1 | C1 | C21 | H14 | 64.0° | 60.0° |
H1 | C1 | C21 | H15 | 176.1° | 60.1° |
H1 | C1 | C21 | H16 | 56.1° | 180.0° |
H2 | C2 | N4 | H25 | 131.8° | 145.0° |
H5 | C12 | C18 | H10 | 0.2° | 0.0° |
H6 | C13 | C17 | H9 | 0.1° | 0.1° |
H7 | C14 | C16 | H8 | 0.1° | 0.0° |
H11 | C20 | H12 | H13 | 120.0° | 119.9° |
H14 | C21 | H15 | H16 | 120.0° | 120.0° |
H17 | C25 | C26 | H19 | 164.0° | 50.6° |
H17 | C25 | C26 | H20 | 44.4° | 171.2° |
H18 | C25 | C26 | H19 | 45.3° | 68.9° |
H18 | C25 | C26 | H20 | 74.4° | 51.7° |
H19 | C26 | C27 | H21 | 62.5° | 69.7° |
H19 | C26 | C27 | H22 | 177.8° | 50.7° |
H20 | C26 | C27 | H21 | 57.1° | 169.7° |
H20 | C26 | C27 | H22 | 62.6° | 69.9° |
H21 | C27 | C28 | H23 | 47.6° | 171.1° |
H21 | C27 | C28 | H24 | 71.4° | 51.6° |
H22 | C27 | C28 | H23 | 167.3° | 50.6° |
H22 | C27 | C28 | H24 | 48.3° | 68.8° |