U0I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.18Å | |
O33 | C32 | sing | 1.36Å | 1.41Å | |
C02 | C32 | sing | 1.47Å | 1.51Å | |
C02 | N03 | sing | 1.35Å | 1.46Å | |
F11 | C08 | sing | 1.40Å | 1.36Å | |
F09 | C08 | sing | 1.40Å | 1.37Å | |
C32 | C17 | doub | 1.39Å | 1.50Å | |
N03 | C04 | sing | 1.35Å | 1.48Å | |
F10 | C08 | sing | 1.40Å | 1.37Å | |
C08 | C07 | sing | 1.51Å | 1.54Å | |
C17 | C18 | sing | 1.48Å | 1.55Å | |
C17 | N16 | sing | 1.35Å | 1.45Å | |
O31 | C18 | doub | 1.22Å | 1.19Å | |
C04 | N16 | doub | 1.30Å | 1.50Å | |
C04 | C05 | sing | 1.51Å | 1.56Å | |
C18 | N19 | sing | 1.35Å | 1.46Å | |
C05 | C06 | sing | 1.51Å | 1.56Å | |
C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
N19 | C20 | sing | 1.46Å | 1.48Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.53Å | 1.56Å | |
C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.51Å | 1.56Å | |
C22 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | O26 | sing | 1.36Å | 1.40Å | |
C25 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
C30 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C27 | O28 | sing | 1.36Å | 1.41Å | |
O28 | C29 | sing | 1.43Å | 1.41Å | |
C05 | H1 | sing | 1.09Å | 1.10Å | |
C05 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H11 | sing | 1.08Å | 1.08Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C29 | H13 | sing | 1.09Å | 1.10Å | |
C29 | H14 | sing | 1.09Å | 1.10Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C30 | H16 | sing | 1.08Å | 1.08Å | |
N19 | H18 | sing | 0.97Å | 1.00Å | |
O26 | H19 | sing | 0.97Å | 0.95Å | |
O33 | H20 | sing | 0.97Å | 0.95Å | |
N03 | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C32 | 120.3° | 121.0° |
O01 | C02 | N03 | 119.7° | 121.0° |
O33 | C32 | C02 | 120.2° | 121.2° |
O33 | C32 | C17 | 120.0° | 121.1° |
C32 | O33 | H20 | 109.5° | 114.0° |
C32 | C02 | N03 | 119.9° | 117.9° |
C02 | C32 | C17 | 119.8° | 117.7° |
C02 | N03 | C04 | 119.8° | 120.1° |
C02 | N03 | H17 | 120.1° | 119.9° |
F11 | C08 | F09 | 110.1° | 109.5° |
F11 | C08 | F10 | 108.3° | 109.5° |
F11 | C08 | C07 | 112.6° | 109.4° |
F09 | C08 | F10 | 108.8° | 109.5° |
F09 | C08 | C07 | 109.1° | 109.5° |
C32 | C17 | C18 | 120.8° | 120.3° |
C32 | C17 | N16 | 120.0° | 119.4° |
N03 | C04 | N16 | 120.6° | 122.6° |
N03 | C04 | C05 | 120.8° | 118.7° |
C04 | N03 | H17 | 120.1° | 120.0° |
F10 | C08 | C07 | 107.7° | 109.5° |
C08 | C07 | C06 | 123.4° | 120.0° |
C08 | C07 | C12 | 117.0° | 120.0° |
C18 | C17 | N16 | 119.3° | 120.3° |
C17 | C18 | O31 | 120.8° | 120.0° |
C17 | C18 | N19 | 119.3° | 120.0° |
C17 | N16 | C04 | 119.9° | 122.2° |
O31 | C18 | N19 | 119.8° | 120.0° |
N16 | C04 | C05 | 118.7° | 118.8° |
C04 | C05 | C06 | 106.6° | 109.4° |
C04 | C05 | H1 | 110.2° | 109.4° |
C04 | C05 | H2 | 110.2° | 109.5° |
C18 | N19 | C20 | 120.0° | 120.0° |
C18 | N19 | H18 | 120.0° | 120.0° |
C05 | C06 | C07 | 122.0° | 120.0° |
C05 | C06 | C15 | 118.3° | 120.0° |
C06 | C05 | H1 | 110.2° | 109.4° |
C06 | C05 | H2 | 110.2° | 109.5° |
C06 | C07 | C12 | 119.5° | 120.0° |
C07 | C06 | C15 | 119.6° | 120.0° |
C07 | C12 | C13 | 120.5° | 120.0° |
C07 | C12 | H3 | 119.7° | 120.1° |
C06 | C15 | C14 | 120.5° | 120.0° |
C06 | C15 | H6 | 119.7° | 120.0° |
N19 | C20 | C21 | 106.9° | 109.5° |
N19 | C20 | H7 | 110.1° | 109.5° |
N19 | C20 | H8 | 110.1° | 109.5° |
C20 | N19 | H18 | 120.0° | 120.0° |
C12 | C13 | C14 | 119.8° | 120.0° |
C13 | C12 | H3 | 119.8° | 120.0° |
C12 | C13 | H4 | 120.1° | 120.0° |
C20 | C21 | C22 | 109.2° | 109.5° |
C21 | C20 | H7 | 110.1° | 109.5° |
C21 | C20 | H8 | 110.1° | 109.5° |
C20 | C21 | H9 | 109.5° | 109.4° |
C20 | C21 | H10 | 109.5° | 109.4° |
C15 | C14 | C13 | 119.9° | 120.0° |
C15 | C14 | H5 | 120.0° | 120.0° |
C14 | C15 | H6 | 119.8° | 120.0° |
C24 | C23 | C22 | 120.6° | 120.2° |
C23 | C24 | C25 | 119.3° | 120.0° |
C24 | C23 | H11 | 119.7° | 119.9° |
C23 | C24 | H12 | 120.4° | 120.0° |
C23 | C22 | C21 | 119.5° | 120.0° |
C23 | C22 | C30 | 119.8° | 120.1° |
C22 | C23 | H11 | 119.7° | 119.9° |
C14 | C13 | H4 | 120.1° | 120.0° |
C13 | C14 | H5 | 120.0° | 120.0° |
C24 | C25 | O26 | 117.7° | 120.1° |
C24 | C25 | C27 | 120.9° | 119.8° |
C25 | C24 | H12 | 120.4° | 120.0° |
C21 | C22 | C30 | 120.6° | 119.9° |
C22 | C21 | H9 | 109.5° | 109.5° |
C22 | C21 | H10 | 109.6° | 109.5° |
C22 | C30 | C27 | 119.8° | 120.0° |
C22 | C30 | H16 | 120.1° | 120.0° |
O26 | C25 | C27 | 121.3° | 120.1° |
C25 | O26 | H19 | 109.5° | 114.0° |
C25 | C27 | C30 | 119.6° | 119.9° |
C25 | C27 | O28 | 120.8° | 120.1° |
C30 | C27 | O28 | 119.6° | 120.1° |
C27 | C30 | H16 | 120.1° | 120.0° |
C27 | O28 | C29 | 113.5° | 117.0° |
O28 | C29 | H13 | 109.5° | 109.5° |
O28 | C29 | H14 | 109.5° | 109.4° |
O28 | C29 | H15 | 109.4° | 109.4° |
H1 | C05 | H2 | 109.5° | 109.5° |
H7 | C20 | H8 | 109.5° | 109.4° |
H9 | C21 | H10 | 109.5° | 109.5° |
H13 | C29 | H14 | 109.4° | 109.5° |
H13 | C29 | H15 | 109.5° | 109.5° |
H14 | C29 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C32 | O33 | 0.4° | 0.3° |
O01 | C02 | C32 | N03 | 179.9° | 179.7° |
O01 | C02 | C32 | C17 | 179.5° | 179.7° |
O01 | C02 | N03 | C04 | 180.0° | 179.7° |
O01 | C02 | N03 | H17 | 0.0° | 0.3° |
O33 | C32 | C02 | C17 | 179.9° | 179.9° |
O33 | C32 | C02 | N03 | 179.8° | 180.0° |
O33 | C32 | C17 | C18 | 1.3° | 0.0° |
O33 | C32 | C17 | N16 | 179.2° | 180.0° |
C32 | C02 | N03 | C04 | 0.1° | 0.0° |
C02 | C32 | C17 | C18 | 178.9° | 179.9° |
C02 | C32 | C17 | N16 | 0.9° | 0.0° |
C02 | C32 | O33 | H20 | 179.6° | 0.0° |
C32 | C02 | N03 | H17 | 179.9° | 180.0° |
N03 | C02 | C32 | C17 | 0.3° | 0.1° |
C02 | N03 | C04 | H17 | 180.0° | 180.0° |
C02 | N03 | C04 | N16 | 0.0° | 0.0° |
C02 | N03 | C04 | C05 | 179.9° | 179.9° |
F11 | C08 | F09 | F10 | 118.6° | 120.0° |
F11 | C08 | F09 | C07 | 124.1° | 120.0° |
F11 | C08 | F10 | C07 | 122.1° | 120.0° |
F11 | C08 | C07 | C06 | 45.1° | 60.0° |
F11 | C08 | C07 | C12 | 135.4° | 120.0° |
F09 | C08 | F10 | C07 | 118.2° | 120.0° |
F09 | C08 | C07 | C06 | 77.5° | 180.0° |
F09 | C08 | C07 | C12 | 102.0° | 0.0° |
C32 | C17 | C18 | N16 | 177.9° | 180.0° |
C32 | C17 | C18 | O31 | 1.7° | 0.0° |
C32 | C17 | N16 | C04 | 1.1° | 0.0° |
C32 | C17 | C18 | N19 | 174.3° | 179.9° |
C17 | C32 | O33 | H20 | 0.5° | 179.9° |
N03 | C04 | N16 | C17 | 0.6° | 0.1° |
N03 | C04 | N16 | C05 | 179.9° | 179.9° |
N03 | C04 | C05 | C06 | 167.8° | 180.0° |
N03 | C04 | C05 | H1 | 48.2° | 60.1° |
N03 | C04 | C05 | H2 | 72.7° | 60.0° |
F10 | C08 | C07 | C06 | 164.5° | 60.0° |
F10 | C08 | C07 | C12 | 16.0° | 120.0° |
C08 | C07 | C06 | C05 | 0.1° | 0.1° |
C08 | C07 | C06 | C12 | 179.5° | 180.0° |
C08 | C07 | C06 | C15 | 179.5° | 179.7° |
C08 | C07 | C12 | C13 | 179.7° | 180.0° |
C08 | C07 | C12 | H3 | 0.3° | 0.0° |
C17 | C18 | O31 | N19 | 176.0° | 179.9° |
C18 | C17 | N16 | C04 | 179.0° | 180.0° |
C17 | C18 | N19 | C20 | 176.8° | 180.0° |
C17 | C18 | N19 | H18 | 3.2° | 0.1° |
N16 | C17 | C18 | O31 | 179.7° | 179.9° |
C17 | N16 | C04 | C05 | 179.3° | 180.0° |
N16 | C17 | C18 | N19 | 3.6° | 0.0° |
O31 | C18 | N19 | C20 | 0.8° | 0.1° |
O31 | C18 | N19 | H18 | 179.2° | 180.0° |
N16 | C04 | C05 | C06 | 12.1° | 0.1° |
N16 | C04 | C05 | H1 | 131.7° | 120.0° |
N16 | C04 | C05 | H2 | 107.4° | 120.0° |
N16 | C04 | N03 | H17 | 180.0° | 180.0° |
C04 | C05 | C06 | H1 | 119.6° | 119.9° |
C04 | C05 | C06 | H2 | 119.6° | 120.1° |
C04 | C05 | C06 | C07 | 74.1° | 85.3° |
C04 | C05 | C06 | C15 | 105.3° | 95.1° |
C04 | C05 | H1 | H2 | 121.4° | 120.1° |
C05 | C04 | N03 | H17 | 0.1° | 0.0° |
C18 | N19 | C20 | H18 | 180.0° | 179.9° |
C18 | N19 | C20 | C21 | 98.0° | 180.0° |
C18 | N19 | C20 | H7 | 21.6° | 59.9° |
C18 | N19 | C20 | H8 | 142.4° | 60.0° |
C05 | C06 | C07 | C15 | 179.4° | 179.7° |
C05 | C06 | C07 | C12 | 179.4° | 180.0° |
C05 | C06 | C15 | C14 | 179.6° | 179.7° |
C06 | C05 | H1 | H2 | 121.3° | 120.0° |
C05 | C06 | C15 | H6 | 0.4° | 0.0° |
C06 | C07 | C12 | C13 | 0.2° | 0.0° |
C07 | C06 | C15 | C14 | 0.2° | 0.6° |
C07 | C06 | C05 | H1 | 45.4° | 34.6° |
C07 | C06 | C05 | H2 | 166.3° | 154.7° |
C06 | C07 | C12 | H3 | 179.8° | 179.9° |
C07 | C06 | C15 | H6 | 179.8° | 179.7° |
C12 | C07 | C06 | C15 | 0.0° | 0.3° |
C07 | C12 | C13 | H3 | 180.0° | 180.0° |
C07 | C12 | C13 | C14 | 0.2° | 0.0° |
C07 | C12 | C13 | H4 | 179.7° | 180.0° |
C06 | C15 | C14 | H6 | 180.0° | 179.7° |
C06 | C15 | C14 | C13 | 0.2° | 0.6° |
C15 | C06 | C05 | H1 | 135.2° | 145.0° |
C15 | C06 | C05 | H2 | 14.3° | 25.0° |
C06 | C15 | C14 | H5 | 179.8° | 179.7° |
N19 | C20 | C21 | H7 | 119.6° | 120.1° |
N19 | C20 | C21 | H8 | 119.6° | 120.0° |
N19 | C20 | C21 | C22 | 4.7° | 179.9° |
N19 | C20 | H7 | H8 | 121.2° | 120.0° |
N19 | C20 | C21 | H9 | 115.3° | 60.0° |
N19 | C20 | C21 | H10 | 124.6° | 60.0° |
C12 | C13 | C14 | C15 | 0.0° | 0.2° |
C12 | C13 | C14 | H4 | 180.0° | 180.0° |
C12 | C13 | C14 | H5 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 88.4° | 89.7° |
C20 | C21 | C22 | H9 | 120.0° | 120.0° |
C20 | C21 | C22 | H10 | 119.9° | 119.9° |
C20 | C21 | C22 | C30 | 90.4° | 90.0° |
C21 | C20 | H7 | H8 | 121.2° | 120.0° |
C20 | C21 | H9 | H10 | 120.1° | 119.9° |
C21 | C20 | N19 | H18 | 82.0° | 0.1° |
C15 | C14 | C13 | H5 | 180.0° | 179.8° |
C15 | C14 | C13 | H4 | 179.9° | 179.7° |
C24 | C23 | C22 | H11 | 180.0° | 180.0° |
C23 | C24 | C25 | H12 | 180.0° | 180.0° |
C24 | C23 | C22 | C21 | 178.6° | 180.0° |
C24 | C23 | C22 | C30 | 0.1° | 0.3° |
C23 | C24 | C25 | O26 | 179.9° | 180.0° |
C23 | C24 | C25 | C27 | 0.4° | 0.1° |
C22 | C23 | C24 | C25 | 0.5° | 0.0° |
C23 | C22 | C21 | C30 | 178.8° | 179.7° |
C23 | C22 | C30 | C27 | 0.3° | 0.6° |
C23 | C22 | C21 | H9 | 31.6° | 150.3° |
C23 | C22 | C21 | H10 | 151.7° | 30.2° |
C22 | C23 | C24 | H12 | 179.5° | 180.0° |
C23 | C22 | C30 | H16 | 179.7° | 179.8° |
C14 | C13 | C12 | H3 | 179.8° | 180.0° |
C13 | C14 | C15 | H6 | 179.8° | 179.7° |
C24 | C25 | O26 | C27 | 179.5° | 179.9° |
C24 | C25 | C27 | C30 | 0.0° | 0.3° |
C24 | C25 | C27 | O28 | 179.9° | 180.0° |
C25 | C24 | C23 | H11 | 179.5° | 180.0° |
C24 | C25 | O26 | H19 | 180.0° | 90.0° |
C21 | C22 | C30 | C27 | 179.0° | 179.7° |
C22 | C21 | C20 | H7 | 124.3° | 60.0° |
C22 | C21 | C20 | H8 | 114.9° | 59.9° |
C22 | C21 | H9 | H10 | 120.2° | 120.0° |
C21 | C22 | C23 | H11 | 1.4° | 0.0° |
C21 | C22 | C30 | H16 | 1.0° | 0.0° |
C22 | C30 | C27 | C25 | 0.3° | 0.6° |
C22 | C30 | C27 | H16 | 180.0° | 179.7° |
C22 | C30 | C27 | O28 | 179.7° | 179.8° |
C30 | C22 | C21 | H9 | 149.6° | 30.0° |
C30 | C22 | C21 | H10 | 29.5° | 150.0° |
C30 | C22 | C23 | H11 | 179.8° | 179.7° |
O26 | C25 | C27 | C30 | 179.5° | 179.7° |
O26 | C25 | C27 | O28 | 0.5° | 0.1° |
O26 | C25 | C24 | H12 | 0.1° | 0.0° |
C25 | C27 | C30 | O28 | 179.9° | 179.7° |
C25 | C27 | O28 | C29 | 136.6° | 180.0° |
C27 | C25 | C24 | H12 | 179.6° | 179.9° |
C25 | C27 | C30 | H16 | 179.7° | 179.8° |
C27 | C25 | O26 | H19 | 0.5° | 90.1° |
C30 | C27 | O28 | C29 | 43.5° | 0.3° |
C27 | O28 | C29 | H13 | 180.0° | 60.0° |
C27 | O28 | C29 | H14 | 60.0° | 180.0° |
C27 | O28 | C29 | H15 | 60.0° | 60.1° |
O28 | C27 | C30 | H16 | 0.2° | 0.1° |
O28 | C29 | H13 | H14 | 120.0° | 120.0° |
O28 | C29 | H13 | H15 | 120.0° | 120.0° |
O28 | C29 | H14 | H15 | 120.0° | 119.9° |
H3 | C12 | C13 | H4 | 0.2° | 0.0° |
H4 | C13 | C14 | H5 | 0.0° | 0.0° |
H5 | C14 | C15 | H6 | 0.2° | 0.0° |
H7 | C20 | C21 | H9 | 4.3° | 60.1° |
H7 | C20 | C21 | H10 | 115.8° | 180.0° |
H7 | C20 | N19 | H18 | 158.4° | 120.0° |
H8 | C20 | C21 | H9 | 125.1° | 180.0° |
H8 | C20 | C21 | H10 | 5.0° | 60.0° |
H8 | C20 | N19 | H18 | 37.6° | 120.1° |
H11 | C23 | C24 | H12 | 0.5° | 0.0° |
H13 | C29 | H14 | H15 | 120.0° | 120.1° |