Y1O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N33 | C32 | sing | 1.47Å | 1.44Å | |
N33 | C34 | sing | 1.47Å | 1.46Å | |
C32 | C31 | sing | 1.51Å | 1.53Å | |
C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
C31 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C35 | C27 | doub | 1.40Å | 1.40Å | Aromatic |
C28 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C28 | C12 | sing | 1.51Å | 1.59Å | |
C27 | N05 | sing | 1.40Å | 1.43Å | |
C12 | N13 | sing | 1.46Å | 1.38Å | |
C12 | C06 | sing | 1.54Å | 1.51Å | |
N13 | C14 | sing | 1.35Å | 1.44Å | |
O25 | C15 | doub | 1.21Å | 1.18Å | |
C14 | C15 | sing | 1.49Å | 1.52Å | |
C14 | O26 | doub | 1.21Å | 1.18Å | |
F20 | C19 | sing | 1.35Å | 1.35Å | |
C15 | N16 | sing | 1.35Å | 1.45Å | |
N05 | C06 | sing | 1.46Å | 1.42Å | |
N05 | C02 | sing | 1.35Å | 1.45Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
N11 | C09 | doub | 1.30Å | 1.26Å | |
C06 | C07 | sing | 1.53Å | 1.56Å | |
N16 | C17 | sing | 1.40Å | 1.44Å | |
C19 | C21 | sing | 1.39Å | 1.36Å | Aromatic |
O01 | C02 | doub | 1.21Å | 1.19Å | |
C17 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
C02 | O03 | sing | 1.35Å | 1.38Å | |
C07 | N08 | sing | 1.47Å | 1.45Å | |
C09 | N08 | sing | 1.37Å | 1.45Å | |
C09 | N10 | sing | 1.37Å | 1.44Å | |
C21 | CL22 | sing | 1.74Å | 1.77Å | |
C21 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
O03 | C04 | sing | 1.45Å | 1.41Å | |
C24 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.09Å | 1.10Å | |
C04 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.09Å | 1.10Å | |
C06 | H5 | sing | 1.09Å | 1.10Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C23 | H10 | sing | 1.08Å | 1.08Å | |
C29 | H11 | sing | 1.08Å | 1.08Å | |
C30 | H12 | sing | 1.08Å | 1.08Å | |
C32 | H13 | sing | 1.09Å | 1.10Å | |
C32 | H14 | sing | 1.09Å | 1.10Å | |
C34 | H15 | sing | 1.09Å | 1.10Å | |
C34 | H16 | sing | 1.09Å | 1.10Å | |
C34 | H17 | sing | 1.09Å | 1.10Å | |
C35 | H18 | sing | 1.08Å | 1.08Å | |
N08 | H19 | sing | 0.97Å | 1.00Å | |
N10 | H20 | sing | 0.97Å | 1.00Å | |
N10 | H21 | sing | 0.97Å | 1.00Å | |
N11 | H22 | sing | 0.97Å | 1.00Å | |
N13 | H23 | sing | 0.97Å | 1.00Å | |
N16 | H24 | sing | 0.97Å | 1.00Å | |
N33 | H25 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C32 | N33 | C34 | 108.4° | 111.0° |
N33 | C32 | C31 | 107.4° | 109.5° |
N33 | C32 | H13 | 110.0° | 109.5° |
N33 | C32 | H14 | 110.0° | 109.5° |
C32 | N33 | H25 | 109.7° | 111.0° |
N33 | C34 | H15 | 109.5° | 109.4° |
N33 | C34 | H16 | 109.5° | 109.5° |
N33 | C34 | H17 | 109.5° | 109.5° |
C34 | N33 | H25 | 109.8° | 111.0° |
C32 | C31 | C30 | 119.7° | 119.9° |
C32 | C31 | C35 | 119.8° | 119.9° |
C31 | C32 | H13 | 110.0° | 109.5° |
C31 | C32 | H14 | 110.0° | 109.4° |
C31 | C30 | C29 | 120.4° | 119.8° |
C30 | C31 | C35 | 120.5° | 120.2° |
C31 | C30 | H12 | 119.8° | 120.1° |
C30 | C29 | C28 | 118.8° | 120.2° |
C30 | C29 | H11 | 120.6° | 119.9° |
C29 | C30 | H12 | 119.8° | 120.1° |
C31 | C35 | C27 | 118.9° | 120.3° |
C31 | C35 | H18 | 120.5° | 119.8° |
C29 | C28 | C27 | 121.2° | 120.5° |
C29 | C28 | C12 | 131.3° | 131.0° |
C28 | C29 | H11 | 120.6° | 119.9° |
C35 | C27 | C28 | 120.2° | 119.0° |
C35 | C27 | N05 | 132.2° | 129.4° |
C27 | C35 | H18 | 120.5° | 119.8° |
C27 | C28 | C12 | 107.5° | 108.5° |
C28 | C27 | N05 | 107.6° | 111.6° |
C28 | C12 | N13 | 107.7° | 110.4° |
C28 | C12 | C06 | 104.0° | 104.6° |
C28 | C12 | H8 | 111.1° | 110.4° |
C27 | N05 | C06 | 114.2° | 110.1° |
C27 | N05 | C02 | 122.6° | 124.9° |
N13 | C12 | C06 | 106.6° | 110.5° |
C12 | N13 | C14 | 118.4° | 120.0° |
N13 | C12 | H8 | 114.4° | 110.4° |
C12 | N13 | H23 | 120.8° | 120.0° |
C12 | C06 | N05 | 104.5° | 105.2° |
C12 | C06 | C07 | 114.1° | 110.3° |
C12 | C06 | H5 | 109.4° | 110.3° |
C06 | C12 | H8 | 112.2° | 110.5° |
N13 | C14 | C15 | 118.7° | 120.0° |
N13 | C14 | O26 | 120.5° | 120.0° |
C14 | N13 | H23 | 120.8° | 120.0° |
O25 | C15 | C14 | 118.7° | 120.0° |
O25 | C15 | N16 | 123.2° | 120.0° |
C15 | C14 | O26 | 120.8° | 120.0° |
C14 | C15 | N16 | 118.1° | 120.0° |
F20 | C19 | C18 | 119.3° | 120.0° |
F20 | C19 | C21 | 118.5° | 120.0° |
C15 | N16 | C17 | 122.2° | 120.0° |
C15 | N16 | H24 | 118.9° | 120.0° |
C06 | N05 | C02 | 123.1° | 125.0° |
N05 | C06 | C07 | 109.3° | 110.3° |
N05 | C06 | H5 | 110.7° | 110.4° |
N05 | C02 | O01 | 123.0° | 120.0° |
N05 | C02 | O03 | 119.3° | 120.0° |
C19 | C18 | C17 | 117.8° | 120.0° |
C18 | C19 | C21 | 122.2° | 120.0° |
C19 | C18 | H9 | 121.1° | 120.0° |
C18 | C17 | N16 | 122.5° | 120.1° |
C18 | C17 | C24 | 120.5° | 119.9° |
C17 | C18 | H9 | 121.1° | 120.0° |
N11 | C09 | N08 | 121.6° | 120.0° |
N11 | C09 | N10 | 120.1° | 120.0° |
C09 | N11 | H22 | 112.0° | 120.0° |
C06 | C07 | N08 | 108.5° | 109.5° |
C07 | C06 | H5 | 108.8° | 110.2° |
C06 | C07 | H6 | 109.7° | 109.5° |
C06 | C07 | H7 | 109.7° | 109.6° |
N16 | C17 | C24 | 116.7° | 120.1° |
C17 | N16 | H24 | 118.9° | 120.0° |
C19 | C21 | CL22 | 116.8° | 120.0° |
C19 | C21 | C23 | 120.9° | 120.1° |
O01 | C02 | O03 | 117.7° | 120.0° |
C17 | C24 | C23 | 120.9° | 120.0° |
C17 | C24 | H1 | 119.6° | 120.0° |
C02 | O03 | C04 | 111.5° | 117.0° |
C07 | N08 | C09 | 119.9° | 120.0° |
N08 | C07 | H6 | 109.7° | 109.4° |
N08 | C07 | H7 | 109.7° | 109.4° |
C07 | N08 | H19 | 120.0° | 119.9° |
N08 | C09 | N10 | 118.3° | 120.0° |
C09 | N08 | H19 | 120.0° | 120.1° |
C09 | N10 | H20 | 120.0° | 120.0° |
C09 | N10 | H21 | 120.0° | 120.0° |
CL22 | C21 | C23 | 122.3° | 119.9° |
C21 | C23 | C24 | 117.6° | 120.1° |
C21 | C23 | H10 | 121.2° | 120.0° |
C23 | C24 | H1 | 119.5° | 120.0° |
C24 | C23 | H10 | 121.2° | 120.0° |
O03 | C04 | H2 | 109.5° | 109.4° |
O03 | C04 | H3 | 109.5° | 109.5° |
O03 | C04 | H4 | 109.4° | 109.5° |
H2 | C04 | H3 | 109.4° | 109.5° |
H2 | C04 | H4 | 109.5° | 109.5° |
H3 | C04 | H4 | 109.5° | 109.5° |
H6 | C07 | H7 | 109.5° | 109.5° |
H13 | C32 | H14 | 109.5° | 109.4° |
H15 | C34 | H16 | 109.4° | 109.5° |
H15 | C34 | H17 | 109.5° | 109.4° |
H16 | C34 | H17 | 109.5° | 109.5° |
H20 | N10 | H21 | 120.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C32 | N33 | C34 | H25 | 119.8° | 124.0° |
N33 | C32 | C31 | H13 | 119.7° | 120.1° |
N33 | C32 | C31 | H14 | 119.7° | 120.0° |
N33 | C32 | C31 | C30 | 64.0° | 90.0° |
N33 | C32 | C31 | C35 | 116.3° | 89.7° |
N33 | C32 | H13 | H14 | 120.9° | 120.0° |
C32 | N33 | C34 | H15 | 180.0° | 60.0° |
C32 | N33 | C34 | H16 | 60.0° | 60.0° |
C32 | N33 | C34 | H17 | 60.0° | 179.9° |
C34 | N33 | C32 | C31 | 80.1° | 180.0° |
C34 | N33 | C32 | H13 | 160.2° | 60.0° |
C34 | N33 | C32 | H14 | 39.6° | 60.0° |
N33 | C34 | H15 | H16 | 120.0° | 120.0° |
N33 | C34 | H15 | H17 | 120.0° | 120.0° |
N33 | C34 | H16 | H17 | 120.0° | 120.1° |
C32 | C31 | C30 | C35 | 179.7° | 179.7° |
C32 | C31 | C30 | C29 | 179.6° | 180.0° |
C32 | C31 | C35 | C27 | 179.5° | 179.7° |
C32 | C31 | C30 | H12 | 0.4° | 0.3° |
C31 | C32 | H13 | H14 | 120.9° | 119.9° |
C32 | C31 | C35 | H18 | 0.5° | 0.3° |
C31 | C32 | N33 | H25 | 160.1° | 56.0° |
C31 | C30 | C29 | H12 | 180.0° | 179.8° |
C31 | C30 | C29 | C28 | 0.4° | 0.0° |
C30 | C31 | C35 | C27 | 0.2° | 0.5° |
C31 | C30 | C29 | H11 | 179.6° | 180.0° |
C30 | C31 | C32 | H13 | 55.7° | 150.0° |
C30 | C31 | C32 | H14 | 176.3° | 30.0° |
C30 | C31 | C35 | H18 | 179.8° | 180.0° |
C29 | C30 | C31 | C35 | 0.1° | 0.2° |
C30 | C29 | C28 | H11 | 180.0° | 179.9° |
C30 | C29 | C28 | C27 | 0.7° | 0.1° |
C30 | C29 | C28 | C12 | 179.4° | 179.7° |
C31 | C35 | C27 | H18 | 180.0° | 179.5° |
C31 | C35 | C27 | C28 | 0.2° | 0.5° |
C31 | C35 | C27 | N05 | 179.9° | 179.5° |
C35 | C31 | C30 | H12 | 179.9° | 180.0° |
C35 | C31 | C32 | H13 | 124.0° | 30.3° |
C35 | C31 | C32 | H14 | 3.4° | 150.2° |
C29 | C28 | C27 | C35 | 0.7° | 0.2° |
C29 | C28 | C27 | C12 | 179.9° | 179.8° |
C29 | C28 | C27 | N05 | 179.4° | 179.8° |
C29 | C28 | C12 | N13 | 75.1° | 61.4° |
C29 | C28 | C12 | C06 | 172.0° | 179.7° |
C29 | C28 | C12 | H8 | 51.0° | 60.9° |
C28 | C29 | C30 | H12 | 179.6° | 179.7° |
C35 | C27 | C28 | N05 | 179.9° | 180.0° |
C35 | C27 | C28 | C12 | 179.4° | 180.0° |
C35 | C27 | N05 | C06 | 169.8° | 180.0° |
C35 | C27 | N05 | C02 | 14.2° | 0.0° |
C27 | C28 | C12 | N13 | 104.8° | 118.8° |
C27 | C28 | C12 | C06 | 8.2° | 0.0° |
C28 | C27 | N05 | C06 | 10.1° | 0.0° |
C28 | C27 | N05 | C02 | 165.9° | 180.0° |
C27 | C28 | C12 | H8 | 129.1° | 118.9° |
C27 | C28 | C29 | H11 | 179.2° | 180.0° |
C28 | C27 | C35 | H18 | 179.8° | 180.0° |
C12 | C28 | C27 | N05 | 0.5° | 0.0° |
C28 | C12 | N13 | C06 | 111.1° | 115.2° |
C28 | C12 | N13 | H8 | 124.1° | 122.3° |
C28 | C12 | C06 | H8 | 120.2° | 118.8° |
C28 | C12 | N13 | C14 | 149.2° | 86.4° |
C28 | C12 | C06 | N05 | 13.3° | 0.0° |
C28 | C12 | C06 | C07 | 106.0° | 118.9° |
C28 | C12 | C06 | H5 | 132.0° | 119.1° |
C12 | C28 | C29 | H11 | 0.6° | 0.3° |
C28 | C12 | N13 | H23 | 30.8° | 93.6° |
C27 | N05 | C06 | C12 | 15.1° | 0.0° |
C27 | N05 | C06 | C02 | 176.0° | 180.0° |
C27 | N05 | C06 | C07 | 107.4° | 119.0° |
C27 | N05 | C02 | O01 | 1.7° | 175.1° |
C27 | N05 | C02 | O03 | 177.8° | 5.0° |
C27 | N05 | C06 | H5 | 132.8° | 119.0° |
N05 | C27 | C35 | H18 | 0.0° | 0.0° |
N13 | C12 | C06 | H8 | 126.1° | 122.4° |
C12 | N13 | C14 | H23 | 180.0° | 179.9° |
C12 | N13 | C14 | C15 | 178.5° | 180.0° |
C12 | N13 | C14 | O26 | 1.0° | 0.0° |
N13 | C12 | C06 | N05 | 100.4° | 118.7° |
N13 | C12 | C06 | C07 | 140.3° | 122.3° |
N13 | C12 | C06 | H5 | 18.3° | 0.3° |
C06 | C12 | N13 | C14 | 99.7° | 158.4° |
C12 | C06 | N05 | C07 | 122.5° | 119.0° |
C12 | C06 | N05 | H5 | 117.7° | 119.0° |
C12 | C06 | N05 | C02 | 160.8° | 180.0° |
C12 | C06 | C07 | H5 | 122.4° | 122.0° |
C12 | C06 | C07 | N08 | 75.3° | 65.5° |
C12 | C06 | C07 | H6 | 44.6° | 54.4° |
C12 | C06 | C07 | H7 | 164.8° | 174.5° |
C06 | C12 | N13 | H23 | 80.3° | 21.6° |
N13 | C14 | C15 | O25 | 2.2° | 0.3° |
N13 | C14 | C15 | O26 | 179.5° | 180.0° |
N13 | C14 | C15 | N16 | 179.3° | 180.0° |
C14 | N13 | C12 | H8 | 25.1° | 35.9° |
O25 | C15 | C14 | N16 | 178.5° | 179.7° |
O25 | C15 | C14 | O26 | 178.3° | 179.7° |
O25 | C15 | N16 | C17 | 4.9° | 4.4° |
O25 | C15 | N16 | H24 | 175.1° | 175.6° |
C14 | C15 | N16 | C17 | 176.7° | 175.3° |
C15 | C14 | N13 | H23 | 1.5° | 0.0° |
C14 | C15 | N16 | H24 | 3.3° | 4.6° |
O26 | C14 | C15 | N16 | 0.2° | 0.0° |
O26 | C14 | N13 | H23 | 179.0° | 180.0° |
F20 | C19 | C18 | C21 | 179.8° | 180.0° |
F20 | C19 | C18 | C17 | 178.2° | 180.0° |
F20 | C19 | C21 | CL22 | 0.3° | 0.0° |
F20 | C19 | C21 | C23 | 179.4° | 180.0° |
F20 | C19 | C18 | H9 | 1.8° | 0.0° |
C15 | N16 | C17 | C18 | 25.2° | 145.0° |
C15 | N16 | C17 | H24 | 180.0° | 180.0° |
C15 | N16 | C17 | C24 | 148.1° | 35.3° |
N05 | C06 | C07 | H5 | 121.0° | 122.1° |
C06 | N05 | C02 | O01 | 177.3° | 4.9° |
C06 | N05 | C02 | O03 | 2.2° | 175.1° |
N05 | C06 | C07 | N08 | 168.1° | 178.7° |
N05 | C06 | C07 | H6 | 72.1° | 61.4° |
N05 | C06 | C07 | H7 | 48.2° | 58.7° |
N05 | C06 | C12 | H8 | 133.6° | 118.8° |
C02 | N05 | C06 | C07 | 76.6° | 61.0° |
N05 | C02 | O01 | O03 | 179.5° | 179.9° |
N05 | C02 | O03 | C04 | 169.0° | 180.0° |
C02 | N05 | C06 | H5 | 43.1° | 61.0° |
C19 | C18 | C17 | H9 | 180.0° | 180.0° |
C19 | C18 | C17 | N16 | 177.1° | 179.7° |
C19 | C18 | C17 | C24 | 4.1° | 0.0° |
C18 | C19 | C21 | CL22 | 179.9° | 180.0° |
C18 | C19 | C21 | C23 | 0.8° | 0.0° |
C18 | C17 | N16 | C24 | 173.3° | 179.7° |
C17 | C18 | C19 | C21 | 1.7° | 0.0° |
C18 | C17 | C24 | C23 | 4.1° | 0.0° |
C18 | C17 | C24 | H1 | 175.9° | 180.0° |
C18 | C17 | N16 | H24 | 154.8° | 34.9° |
N11 | C09 | N08 | C07 | 1.0° | 0.1° |
N11 | C09 | N08 | N10 | 179.8° | 179.9° |
N11 | C09 | N08 | H19 | 179.0° | 180.0° |
N11 | C09 | N10 | H20 | 179.9° | 180.0° |
N11 | C09 | N10 | H21 | 0.2° | 0.1° |
C06 | C07 | N08 | H6 | 119.9° | 120.0° |
C06 | C07 | N08 | H7 | 119.8° | 120.1° |
C06 | C07 | N08 | C09 | 117.7° | 175.0° |
C06 | C07 | H6 | H7 | 120.4° | 120.1° |
C07 | C06 | C12 | H8 | 14.3° | 0.1° |
C06 | C07 | N08 | H19 | 62.2° | 4.9° |
N16 | C17 | C24 | C23 | 177.5° | 179.7° |
N16 | C17 | C24 | H1 | 2.5° | 0.3° |
N16 | C17 | C18 | H9 | 2.9° | 0.3° |
C19 | C21 | CL22 | C23 | 179.0° | 180.0° |
C19 | C21 | C23 | C24 | 0.8° | 0.0° |
C21 | C19 | C18 | H9 | 178.3° | 180.0° |
C19 | C21 | C23 | H10 | 179.2° | 180.0° |
O01 | C02 | O03 | C04 | 10.5° | 0.1° |
C17 | C24 | C23 | C21 | 1.6° | 0.0° |
C17 | C24 | C23 | H1 | 180.0° | 180.0° |
C24 | C17 | C18 | H9 | 175.9° | 180.0° |
C17 | C24 | C23 | H10 | 178.4° | 180.0° |
C24 | C17 | N16 | H24 | 31.9° | 144.8° |
C02 | O03 | C04 | H2 | 180.0° | 60.0° |
C02 | O03 | C04 | H3 | 60.0° | 180.0° |
C02 | O03 | C04 | H4 | 60.0° | 60.0° |
C07 | N08 | C09 | H19 | 180.0° | 180.0° |
C07 | N08 | C09 | N10 | 178.8° | 180.0° |
N08 | C07 | C06 | H5 | 47.1° | 56.5° |
N08 | C07 | H6 | H7 | 120.4° | 119.9° |
C09 | N08 | C07 | H6 | 2.1° | 65.0° |
C09 | N08 | C07 | H7 | 122.4° | 55.0° |
N08 | C09 | N10 | H20 | 0.0° | 0.1° |
N08 | C09 | N10 | H21 | 180.0° | 180.0° |
N08 | C09 | N11 | H22 | 179.8° | 180.0° |
N10 | C09 | N08 | H19 | 1.1° | 0.0° |
C09 | N10 | H20 | H21 | 180.0° | 179.9° |
N10 | C09 | N11 | H22 | 0.0° | 0.1° |
CL22 | C21 | C23 | C24 | 179.9° | 180.0° |
CL22 | C21 | C23 | H10 | 0.2° | 0.1° |
C21 | C23 | C24 | H10 | 180.0° | 180.0° |
C21 | C23 | C24 | H1 | 178.4° | 180.0° |
O03 | C04 | H2 | H3 | 120.0° | 120.0° |
O03 | C04 | H2 | H4 | 120.0° | 120.0° |
O03 | C04 | H3 | H4 | 120.0° | 120.0° |
H1 | C24 | C23 | H10 | 1.6° | 0.0° |
H2 | C04 | H3 | H4 | 120.0° | 120.0° |
H5 | C06 | C07 | H6 | 166.9° | 176.4° |
H5 | C06 | C07 | H7 | 72.8° | 63.5° |
H5 | C06 | C12 | H8 | 107.8° | 122.1° |
H6 | C07 | N08 | H19 | 177.9° | 115.0° |
H7 | C07 | N08 | H19 | 57.6° | 125.0° |
H8 | C12 | N13 | H23 | 154.9° | 144.0° |
H11 | C29 | C30 | H12 | 0.4° | 0.2° |
H13 | C32 | N33 | H25 | 40.4° | 176.1° |
H14 | C32 | N33 | H25 | 80.3° | 64.0° |
H15 | C34 | H16 | H17 | 120.0° | 120.0° |
H15 | C34 | N33 | H25 | 60.2° | 176.0° |
H16 | C34 | N33 | H25 | 179.9° | 64.0° |
H17 | C34 | N33 | H25 | 59.8° | 56.1° |