BPI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.58Å | |
C1 | C13 | sing | 1.50Å | 1.47Å | |
C1 | H11A | sing | 1.09Å | 1.10Å | |
C1 | H12A | sing | 1.09Å | 1.12Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.96Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.52Å | 1.57Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.97Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | C14 | sing | 1.51Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.96Å | |
C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
C5 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
C7 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | C10 | doub | 1.36Å | 1.41Å | Aromatic |
C9 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | C14 | doub | 1.37Å | 1.43Å | Aromatic |
C13 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
C15 | C16 | doub | 1.42Å | 1.43Å | Aromatic |
C16 | C17 | sing | 1.47Å | 1.44Å | Aromatic |
C17 | C18 | doub | 1.42Å | 1.43Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C13 | 121.8° | 112.3° |
C2 | C1 | H11A | 109.9° | 108.4° |
C2 | C1 | H12A | 107.8° | 108.0° |
C1 | C2 | O2 | 105.5° | 109.8° |
C1 | C2 | C3 | 105.9° | 107.3° |
C1 | C2 | H2 | 114.5° | 109.9° |
C13 | C1 | H11A | 90.2° | 109.0° |
C13 | C1 | H12A | 107.8° | 109.0° |
C1 | C13 | C14 | 115.9° | 120.3° |
C1 | C13 | C16 | 126.9° | 119.8° |
H11A | C1 | H12A | 119.2° | 110.1° |
O2 | C2 | C3 | 116.5° | 109.9° |
O2 | C2 | H2 | 113.1° | 109.8° |
C2 | O2 | HO2 | 113.6° | 106.8° |
C3 | C2 | H2 | 101.4° | 110.1° |
C2 | C3 | O3 | 108.4° | 110.1° |
C2 | C3 | C4 | 101.5° | 107.3° |
C2 | C3 | H3 | 115.2° | 109.8° |
O3 | C3 | C4 | 122.8° | 110.1° |
O3 | C3 | H3 | 109.1° | 109.6° |
C3 | O3 | HO3 | 109.8° | 106.8° |
C4 | C3 | H3 | 100.0° | 109.8° |
C3 | C4 | O4 | 114.0° | 109.1° |
C3 | C4 | C14 | 114.9° | 112.7° |
C3 | C4 | H4 | 105.6° | 108.9° |
O4 | C4 | C14 | 99.6° | 109.0° |
O4 | C4 | H4 | 107.3° | 108.5° |
C4 | O4 | HO4 | 111.3° | 106.9° |
C14 | C4 | H4 | 115.4° | 108.7° |
C4 | C14 | C5 | 117.9° | 116.4° |
C4 | C14 | C13 | 120.4° | 122.9° |
C6 | C5 | C14 | 120.2° | 121.0° |
C6 | C5 | H5 | 118.4° | 119.7° |
C5 | C6 | C15 | 120.6° | 119.5° |
C5 | C6 | H6 | 118.6° | 120.4° |
C14 | C5 | H5 | 121.4° | 119.3° |
C5 | C14 | C13 | 121.6° | 120.7° |
C15 | C6 | H6 | 120.7° | 120.1° |
C6 | C15 | C7 | 119.4° | 119.3° |
C6 | C15 | C16 | 119.5° | 119.9° |
C8 | C7 | C15 | 120.5° | 121.2° |
C8 | C7 | H7 | 117.4° | 119.6° |
C7 | C8 | C18 | 119.8° | 121.0° |
C7 | C8 | H8 | 117.6° | 119.7° |
C15 | C7 | H7 | 122.1° | 119.2° |
C7 | C15 | C16 | 121.0° | 120.8° |
C18 | C8 | H8 | 122.5° | 119.3° |
C8 | C18 | C9 | 120.1° | 119.5° |
C8 | C18 | C17 | 116.3° | 120.4° |
C10 | C9 | C18 | 119.2° | 120.0° |
C10 | C9 | H9 | 120.3° | 120.0° |
C9 | C10 | C11 | 118.0° | 120.1° |
C9 | C10 | H10 | 120.4° | 119.9° |
C18 | C9 | H9 | 120.5° | 119.9° |
C9 | C18 | C17 | 123.3° | 120.1° |
C11 | C10 | H10 | 121.5° | 119.9° |
C10 | C11 | C12 | 121.5° | 120.9° |
C10 | C11 | H11 | 127.4° | 119.7° |
C12 | C11 | H11 | 111.1° | 119.4° |
C11 | C12 | C17 | 122.8° | 120.8° |
C11 | C12 | H12 | 113.1° | 117.2° |
C17 | C12 | H12 | 124.0° | 121.9° |
C12 | C17 | C16 | 123.0° | 123.6° |
C12 | C17 | C18 | 114.3° | 117.9° |
C14 | C13 | C16 | 117.2° | 119.9° |
C13 | C16 | C15 | 119.9° | 118.7° |
C13 | C16 | C17 | 127.3° | 123.8° |
C15 | C16 | C17 | 112.8° | 117.5° |
C16 | C17 | C18 | 122.7° | 118.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C13 | H11A | 113.8° | 120.2° |
C2 | C1 | C13 | H12A | 125.3° | 119.6° |
C2 | C1 | H11A | H12A | 125.1° | 117.9° |
C1 | C2 | O2 | C3 | 117.2° | 117.8° |
C1 | C2 | O2 | H2 | 125.9° | 120.9° |
C1 | C2 | C3 | H2 | 119.8° | 119.6° |
C1 | C2 | O2 | HO2 | 43.4° | 60.9° |
C1 | C2 | C3 | O3 | 67.9° | 50.8° |
C1 | C2 | C3 | C4 | 62.6° | 69.0° |
C1 | C2 | C3 | H3 | 169.6° | 171.7° |
C2 | C1 | C13 | C14 | 5.2° | 19.1° |
C2 | C1 | C13 | C16 | 174.7° | 161.9° |
C13 | C1 | H11A | H12A | 110.7° | 119.5° |
C13 | C1 | C2 | O2 | 162.6° | 173.4° |
C13 | C1 | C2 | C3 | 38.5° | 54.0° |
C13 | C1 | C2 | H2 | 72.4° | 65.7° |
C1 | C13 | C14 | C4 | 2.5° | 1.5° |
C1 | C13 | C14 | C5 | 179.7° | 178.5° |
C1 | C13 | C14 | C16 | 179.9° | 178.9° |
C1 | C13 | C16 | C15 | 172.1° | 174.3° |
C1 | C13 | C16 | C17 | 11.7° | 4.3° |
H11A | C1 | C2 | O2 | 59.3° | 52.8° |
H11A | C1 | C2 | C3 | 64.8° | 66.6° |
H11A | C1 | C2 | H2 | 175.7° | 173.7° |
H11A | C1 | C13 | C14 | 108.6° | 101.0° |
H11A | C1 | C13 | C16 | 71.5° | 77.9° |
H12A | C1 | C2 | O2 | 72.1° | 66.4° |
H12A | C1 | C2 | C3 | 163.7° | 174.2° |
H12A | C1 | C2 | H2 | 52.9° | 54.5° |
H12A | C1 | C13 | C14 | 130.4° | 138.8° |
H12A | C1 | C13 | C16 | 49.4° | 42.3° |
O2 | C2 | C3 | H2 | 123.2° | 121.1° |
O2 | C2 | C3 | O3 | 49.1° | 68.5° |
O2 | C2 | C3 | C4 | 179.6° | 171.7° |
O2 | C2 | C3 | H3 | 73.5° | 52.3° |
C3 | C2 | O2 | HO2 | 160.6° | 178.7° |
C2 | C3 | O3 | C4 | 117.7° | 118.1° |
C2 | C3 | O3 | H3 | 126.2° | 121.0° |
C2 | C3 | C4 | H3 | 118.5° | 119.3° |
C2 | C3 | O3 | HO3 | 42.8° | 178.1° |
C2 | C3 | C4 | O4 | 47.7° | 72.5° |
C2 | C3 | C4 | C14 | 66.4° | 48.6° |
C2 | C3 | C4 | H4 | 165.3° | 169.3° |
H2 | C2 | O2 | HO2 | 82.4° | 60.0° |
H2 | C2 | C3 | O3 | 172.3° | 170.4° |
H2 | C2 | C3 | C4 | 57.2° | 50.6° |
H2 | C2 | C3 | H3 | 49.8° | 68.8° |
O3 | C3 | C4 | H3 | 120.5° | 120.8° |
O3 | C3 | C4 | O4 | 168.7° | 167.7° |
O3 | C3 | C4 | C14 | 54.6° | 71.2° |
O3 | C3 | C4 | H4 | 73.8° | 49.4° |
C4 | C3 | O3 | HO3 | 160.5° | 60.0° |
C3 | C4 | O4 | C14 | 122.9° | 123.4° |
C3 | C4 | O4 | H4 | 116.6° | 118.5° |
C3 | C4 | C14 | H4 | 123.3° | 120.8° |
C3 | C4 | O4 | HO4 | 138.6° | 176.7° |
C3 | C4 | C14 | C5 | 146.8° | 165.9° |
C3 | C4 | C14 | C13 | 35.3° | 14.1° |
H3 | C3 | O3 | HO3 | 83.4° | 60.9° |
H3 | C3 | C4 | O4 | 70.8° | 46.8° |
H3 | C3 | C4 | C14 | 175.1° | 168.0° |
H3 | C3 | C4 | H4 | 46.7° | 71.4° |
O4 | C4 | C14 | H4 | 114.5° | 118.0° |
O4 | C4 | C14 | C5 | 91.0° | 72.9° |
O4 | C4 | C14 | C13 | 86.9° | 107.1° |
C14 | C4 | O4 | HO4 | 98.6° | 59.9° |
C4 | C14 | C5 | C6 | 173.5° | 178.4° |
C4 | C14 | C5 | C13 | 177.8° | 180.0° |
C4 | C14 | C5 | H5 | 7.0° | 1.6° |
C4 | C14 | C13 | C16 | 177.4° | 177.4° |
H4 | C4 | O4 | HO4 | 22.0° | 58.2° |
H4 | C4 | C14 | C5 | 23.5° | 45.2° |
H4 | C4 | C14 | C13 | 158.6° | 134.9° |
C6 | C5 | C14 | H5 | 179.5° | 180.0° |
C5 | C6 | C15 | H6 | 176.1° | 180.0° |
C5 | C6 | C15 | C7 | 168.5° | 176.8° |
C6 | C5 | C14 | C13 | 4.3° | 1.5° |
C5 | C6 | C15 | C16 | 8.3° | 3.0° |
C14 | C5 | C6 | C15 | 0.1° | 1.3° |
C14 | C5 | C6 | H6 | 176.1° | 178.7° |
C5 | C14 | C13 | C16 | 0.4° | 2.6° |
H5 | C5 | C6 | C15 | 179.6° | 178.7° |
H5 | C5 | C6 | H6 | 3.5° | 1.3° |
H5 | C5 | C14 | C13 | 175.2° | 178.4° |
C6 | C15 | C7 | C8 | 173.3° | 179.6° |
C6 | C15 | C7 | C16 | 176.7° | 179.8° |
C6 | C15 | C7 | H7 | 10.3° | 0.4° |
C6 | C15 | C16 | C13 | 12.1° | 6.9° |
C6 | C15 | C16 | C17 | 164.6° | 174.3° |
H6 | C6 | C15 | C7 | 15.4° | 3.2° |
H6 | C6 | C15 | C16 | 167.8° | 177.1° |
C8 | C7 | C15 | H7 | 176.4° | 180.0° |
C7 | C8 | C18 | H8 | 177.2° | 179.9° |
C7 | C8 | C18 | C9 | 166.4° | 179.2° |
C8 | C7 | C15 | C16 | 3.4° | 0.6° |
C7 | C8 | C18 | C17 | 7.7° | 0.8° |
C15 | C7 | C8 | C18 | 17.6° | 2.1° |
C15 | C7 | C8 | H8 | 159.7° | 177.8° |
C7 | C15 | C16 | C13 | 164.6° | 172.8° |
C7 | C15 | C16 | C17 | 18.7° | 5.9° |
H7 | C7 | C8 | C18 | 159.0° | 177.9° |
H7 | C7 | C8 | H8 | 23.7° | 2.2° |
H7 | C7 | C15 | C16 | 173.0° | 179.4° |
C8 | C18 | C9 | C10 | 168.0° | 177.4° |
C8 | C18 | C9 | C17 | 173.6° | 180.0° |
C8 | C18 | C9 | H9 | 12.6° | 2.6° |
C8 | C18 | C17 | C12 | 163.2° | 174.8° |
C8 | C18 | C17 | C16 | 16.7° | 6.1° |
H8 | C8 | C18 | C9 | 16.5° | 0.7° |
H8 | C8 | C18 | C17 | 169.5° | 179.3° |
C10 | C9 | C18 | H9 | 179.4° | 180.0° |
C9 | C10 | C11 | H10 | 178.9° | 179.9° |
C9 | C10 | C11 | C12 | 2.4° | 1.3° |
C9 | C10 | C11 | H11 | 178.7° | 178.6° |
C10 | C9 | C18 | C17 | 5.6° | 2.6° |
C18 | C9 | C10 | C11 | 1.3° | 0.6° |
C18 | C9 | C10 | H10 | 177.7° | 179.3° |
C9 | C18 | C17 | C12 | 10.6° | 5.2° |
C9 | C18 | C17 | C16 | 169.4° | 173.9° |
H9 | C9 | C10 | C11 | 179.3° | 179.3° |
H9 | C9 | C10 | H10 | 1.7° | 0.7° |
H9 | C9 | C18 | C17 | 173.8° | 177.4° |
C10 | C11 | C12 | H11 | 179.1° | 179.9° |
C10 | C11 | C12 | C17 | 3.3° | 1.4° |
C10 | C11 | C12 | H12 | 176.1° | 175.7° |
H10 | C10 | C11 | C12 | 176.5° | 178.6° |
H10 | C10 | C11 | H11 | 2.4° | 1.5° |
C11 | C12 | C17 | H12 | 179.3° | 176.9° |
C11 | C12 | C17 | C16 | 170.7° | 174.4° |
C11 | C12 | C17 | C18 | 9.4° | 4.5° |
H11 | C11 | C12 | C17 | 175.8° | 178.7° |
H11 | C11 | C12 | H12 | 4.8° | 4.2° |
C12 | C17 | C16 | C13 | 25.8° | 8.8° |
C12 | C17 | C16 | C15 | 150.6° | 172.5° |
C12 | C17 | C16 | C18 | 179.9° | 179.0° |
H12 | C12 | C17 | C16 | 10.0° | 8.6° |
H12 | C12 | C17 | C18 | 169.9° | 172.4° |
C14 | C13 | C16 | C15 | 7.7° | 6.7° |
C14 | C13 | C16 | C17 | 168.4° | 174.6° |
C13 | C16 | C15 | C17 | 176.7° | 178.7° |
C13 | C16 | C17 | C18 | 154.3° | 170.1° |
C15 | C16 | C17 | C18 | 29.3° | 8.5° |