XLB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O03 | C15 | doub | 1.21Å | 1.26Å | |
C15 | O04 | sing | 1.35Å | 1.26Å | |
C15 | C02 | sing | 1.48Å | 1.51Å | |
C01 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
C04 | C07 | sing | 1.47Å | 1.52Å | |
C07 | C08 | doub | 1.34Å | 1.34Å | |
C08 | C09 | sing | 1.47Å | 1.52Å | |
CL1 | C10 | sing | 1.74Å | 1.74Å | |
C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C09 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
C12 | B01 | sing | 1.57Å | 1.65Å | |
B01 | O01 | sing | 1.42Å | 1.43Å | |
B01 | O02 | sing | 1.42Å | 1.43Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
O01 | H10 | sing | 0.97Å | 0.95Å | |
O02 | H11 | sing | 0.97Å | 0.95Å | |
O04 | H12 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O03 | C15 | O04 | 120.0° | 120.0° |
O03 | C15 | C02 | 119.7° | 120.0° |
O04 | C15 | C02 | 120.3° | 120.0° |
C15 | O04 | H12 | 109.5° | 116.9° |
C15 | C02 | C01 | 119.2° | 120.1° |
C15 | C02 | C03 | 120.5° | 120.0° |
C02 | C01 | C06 | 120.0° | 120.2° |
C01 | C02 | C03 | 120.3° | 119.9° |
C02 | C01 | H1 | 120.0° | 119.9° |
C01 | C06 | C05 | 119.8° | 120.3° |
C06 | C01 | H1 | 120.0° | 119.8° |
C01 | C06 | H4 | 120.1° | 119.9° |
C02 | C03 | C04 | 119.7° | 119.7° |
C02 | C03 | H2 | 120.1° | 120.1° |
C06 | C05 | C04 | 120.3° | 120.1° |
C06 | C05 | H3 | 119.8° | 120.0° |
C05 | C06 | H4 | 120.1° | 119.8° |
C03 | C04 | C05 | 119.9° | 119.8° |
C03 | C04 | C07 | 121.1° | 120.1° |
C04 | C03 | H2 | 120.2° | 120.2° |
C05 | C04 | C07 | 119.0° | 120.1° |
C04 | C05 | H3 | 119.9° | 119.9° |
C04 | C07 | C08 | 129.7° | 120.0° |
C04 | C07 | H5 | 115.1° | 120.0° |
C07 | C08 | C09 | 126.1° | 120.0° |
C08 | C07 | H5 | 115.2° | 120.0° |
C07 | C08 | H6 | 116.9° | 120.0° |
C08 | C09 | C10 | 124.5° | 120.0° |
C08 | C09 | C14 | 117.0° | 120.0° |
C09 | C08 | H6 | 117.0° | 120.0° |
CL1 | C10 | C09 | 123.3° | 120.1° |
CL1 | C10 | C11 | 116.1° | 120.1° |
C10 | C09 | C14 | 118.4° | 119.9° |
C09 | C10 | C11 | 120.6° | 119.8° |
C09 | C14 | C13 | 120.9° | 120.1° |
C09 | C14 | H9 | 119.5° | 120.0° |
C10 | C11 | C12 | 120.4° | 119.9° |
C10 | C11 | H7 | 119.8° | 120.1° |
C14 | C13 | C12 | 120.1° | 120.2° |
C14 | C13 | H8 | 119.9° | 119.9° |
C13 | C14 | H9 | 119.6° | 120.0° |
C11 | C12 | C13 | 119.6° | 120.1° |
C11 | C12 | B01 | 119.2° | 120.0° |
C12 | C11 | H7 | 119.8° | 120.0° |
C13 | C12 | B01 | 121.2° | 120.0° |
C12 | C13 | H8 | 120.0° | 119.9° |
C12 | B01 | O01 | 119.5° | 120.0° |
C12 | B01 | O02 | 120.0° | 120.0° |
O01 | B01 | O02 | 120.4° | 120.0° |
B01 | O01 | H10 | 109.5° | 114.0° |
B01 | O02 | H11 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O03 | C15 | O04 | C02 | 179.6° | 180.0° |
O03 | C15 | C02 | C01 | 7.9° | 180.0° |
O03 | C15 | C02 | C03 | 172.4° | 0.0° |
O03 | C15 | O04 | H12 | 0.0° | 0.0° |
O04 | C15 | C02 | C01 | 171.7° | 0.0° |
O04 | C15 | C02 | C03 | 8.0° | 180.0° |
C15 | C02 | C01 | C03 | 179.6° | 180.0° |
C15 | C02 | C01 | C06 | 179.8° | 180.0° |
C15 | C02 | C03 | C04 | 179.6° | 180.0° |
C15 | C02 | C01 | H1 | 0.2° | 0.3° |
C15 | C02 | C03 | H2 | 0.4° | 0.0° |
C02 | C15 | O04 | H12 | 179.6° | 180.0° |
C02 | C01 | C06 | H1 | 180.0° | 179.7° |
C02 | C01 | C06 | C05 | 0.1° | 0.0° |
C01 | C02 | C03 | C04 | 0.7° | 0.0° |
C01 | C02 | C03 | H2 | 179.3° | 180.0° |
C02 | C01 | C06 | H4 | 179.9° | 180.0° |
C06 | C01 | C02 | C03 | 0.2° | 0.0° |
C01 | C06 | C05 | H4 | 180.0° | 179.9° |
C01 | C06 | C05 | C04 | 0.6° | 0.1° |
C01 | C06 | C05 | H3 | 179.4° | 180.0° |
C02 | C03 | C04 | H2 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 1.3° | 0.0° |
C02 | C03 | C04 | C07 | 179.0° | 180.0° |
C03 | C02 | C01 | H1 | 179.8° | 179.7° |
C06 | C05 | C04 | C03 | 1.2° | 0.1° |
C06 | C05 | C04 | H3 | 180.0° | 179.9° |
C06 | C05 | C04 | C07 | 179.0° | 180.0° |
C05 | C06 | C01 | H1 | 179.9° | 179.8° |
C03 | C04 | C05 | C07 | 177.8° | 179.9° |
C03 | C04 | C07 | C08 | 115.1° | 180.0° |
C03 | C04 | C05 | H3 | 178.8° | 180.0° |
C03 | C04 | C07 | H5 | 64.9° | 0.0° |
C05 | C04 | C07 | C08 | 67.2° | 0.0° |
C05 | C04 | C03 | H2 | 178.7° | 180.0° |
C04 | C05 | C06 | H4 | 179.4° | 180.0° |
C05 | C04 | C07 | H5 | 112.9° | 179.9° |
C04 | C07 | C08 | H5 | 180.0° | 180.0° |
C04 | C07 | C08 | C09 | 178.1° | 180.0° |
C07 | C04 | C03 | H2 | 1.0° | 0.1° |
C07 | C04 | C05 | H3 | 1.0° | 0.1° |
C04 | C07 | C08 | H6 | 1.9° | 0.0° |
C07 | C08 | C09 | H6 | 180.0° | 179.9° |
C07 | C08 | C09 | C10 | 33.6° | 180.0° |
C07 | C08 | C09 | C14 | 145.1° | 0.3° |
C08 | C09 | C10 | CL1 | 1.1° | 0.1° |
C08 | C09 | C10 | C14 | 178.7° | 179.7° |
C08 | C09 | C10 | C11 | 179.3° | 180.0° |
C08 | C09 | C14 | C13 | 179.4° | 179.8° |
C09 | C08 | C07 | H5 | 1.9° | 0.1° |
C08 | C09 | C14 | H9 | 0.6° | 0.0° |
CL1 | C10 | C09 | C11 | 179.6° | 179.9° |
CL1 | C10 | C09 | C14 | 179.8° | 179.8° |
CL1 | C10 | C11 | C12 | 179.8° | 180.0° |
CL1 | C10 | C11 | H7 | 0.2° | 0.0° |
C10 | C09 | C14 | C13 | 0.6° | 0.5° |
C09 | C10 | C11 | C12 | 0.2° | 0.0° |
C10 | C09 | C08 | H6 | 146.4° | 0.1° |
C09 | C10 | C11 | H7 | 179.8° | 180.0° |
C10 | C09 | C14 | H9 | 179.4° | 179.6° |
C14 | C09 | C10 | C11 | 0.6° | 0.3° |
C09 | C14 | C13 | H9 | 180.0° | 179.8° |
C09 | C14 | C13 | C12 | 0.2° | 0.5° |
C14 | C09 | C08 | H6 | 34.9° | 179.8° |
C09 | C14 | C13 | H8 | 179.8° | 179.7° |
C10 | C11 | C12 | H7 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.0° |
C10 | C11 | C12 | B01 | 179.9° | 180.0° |
C14 | C13 | C12 | C11 | 0.2° | 0.3° |
C14 | C13 | C12 | H8 | 180.0° | 179.8° |
C14 | C13 | C12 | B01 | 180.0° | 179.8° |
C11 | C12 | C13 | B01 | 179.8° | 180.0° |
C11 | C12 | B01 | O01 | 65.6° | 0.0° |
C11 | C12 | B01 | O02 | 114.3° | 180.0° |
C11 | C12 | C13 | H8 | 179.8° | 179.9° |
C13 | C12 | B01 | O01 | 114.2° | 180.0° |
C13 | C12 | B01 | O02 | 66.0° | 0.0° |
C13 | C12 | C11 | H7 | 179.8° | 180.0° |
C12 | C13 | C14 | H9 | 179.8° | 179.6° |
C12 | B01 | O01 | O02 | 179.8° | 180.0° |
B01 | C12 | C11 | H7 | 0.1° | 0.0° |
B01 | C12 | C13 | H8 | 0.0° | 0.0° |
C12 | B01 | O01 | H10 | 180.0° | 180.0° |
C12 | B01 | O02 | H11 | 180.0° | 180.0° |
O01 | B01 | O02 | H11 | 0.2° | 0.0° |
O02 | B01 | O01 | H10 | 0.2° | 0.0° |
H1 | C01 | C06 | H4 | 0.1° | 0.3° |
H3 | C05 | C06 | H4 | 0.7° | 0.1° |
H5 | C07 | C08 | H6 | 178.1° | 180.0° |
H8 | C13 | C14 | H9 | 0.2° | 0.1° |