BOI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | C11 | sing | 1.73Å | 1.74Å | |
C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.51Å | 1.50Å | |
C7 | O7 | sing | 1.43Å | 1.44Å | |
O7 | N1 | sing | 1.42Å | 1.42Å | |
N1 | C6 | doub | 1.31Å | 1.29Å | |
C14 | N2 | sing | 1.46Å | 1.47Å | |
C6 | N2 | sing | 1.39Å | 1.39Å | |
C6 | C5 | sing | 1.47Å | 1.42Å | |
N2 | C15 | sing | 1.35Å | 1.39Å | |
C5 | C4 | doub | 1.34Å | 1.34Å | |
C15 | O8 | doub | 1.21Å | 1.22Å | |
C15 | N | sing | 1.34Å | 1.38Å | |
C4 | N | sing | 1.38Å | 1.37Å | |
N | C3 | sing | 1.47Å | 1.47Å | |
O2 | P | sing | 1.61Å | 1.54Å | |
O1 | P | sing | 1.61Å | 1.55Å | |
C3 | O6 | sing | 1.44Å | 1.42Å | |
C3 | C16 | sing | 1.54Å | 1.54Å | |
O6 | C2 | sing | 1.44Å | 1.44Å | |
P | O | doub | 1.48Å | 1.50Å | |
P | C | sing | 1.82Å | 1.80Å | |
C16 | O9 | sing | 1.43Å | 1.43Å | |
C16 | C17 | sing | 1.55Å | 1.54Å | |
O5 | C1 | sing | 1.43Å | 1.46Å | |
O5 | P1 | sing | 1.61Å | 1.58Å | |
O4 | P1 | sing | 1.61Å | 1.55Å | |
C2 | C1 | sing | 1.53Å | 1.51Å | |
C2 | C17 | sing | 1.54Å | 1.52Å | |
C | P1 | sing | 1.82Å | 1.80Å | |
P1 | O3 | doub | 1.48Å | 1.50Å | |
C17 | O10 | sing | 1.43Å | 1.43Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C10 | H14 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.08Å | 1.08Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C4 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
O9 | H21 | sing | 0.97Å | 0.95Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
O10 | H23 | sing | 0.97Å | 0.95Å | |
C2 | H | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
O4 | H6 | sing | 0.97Å | 0.95Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
O2 | H3 | sing | 0.97Å | 0.95Å | |
O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | C11 | C10 | 119.2° | 120.0° |
CL | C11 | C12 | 119.3° | 120.0° |
C11 | C10 | C9 | 119.1° | 120.0° |
C10 | C11 | C12 | 121.2° | 120.0° |
C11 | C10 | H14 | 120.4° | 120.0° |
C10 | C9 | C8 | 121.1° | 120.0° |
C9 | C10 | H14 | 120.4° | 120.0° |
C10 | C9 | H13 | 119.4° | 120.1° |
C11 | C12 | C13 | 119.0° | 120.0° |
C11 | C12 | H15 | 120.5° | 120.0° |
C9 | C8 | C13 | 118.3° | 120.0° |
C9 | C8 | C7 | 120.6° | 120.0° |
C8 | C9 | H13 | 119.4° | 119.9° |
C12 | C13 | C8 | 121.1° | 120.0° |
C12 | C13 | H16 | 119.4° | 120.0° |
C13 | C12 | H15 | 120.5° | 120.0° |
C13 | C8 | C7 | 121.0° | 120.0° |
C8 | C13 | H16 | 119.4° | 120.0° |
C8 | C7 | O7 | 110.9° | 109.5° |
C8 | C7 | H12 | 109.1° | 109.4° |
C8 | C7 | H11 | 109.1° | 109.5° |
C7 | O7 | N1 | 108.4° | 114.0° |
O7 | C7 | H12 | 109.1° | 109.4° |
O7 | C7 | H11 | 109.1° | 109.5° |
O7 | N1 | C6 | 112.4° | 120.0° |
N1 | C6 | N2 | 116.4° | 120.8° |
N1 | C6 | C5 | 126.9° | 120.8° |
C14 | N2 | C6 | 118.9° | 120.2° |
C14 | N2 | C15 | 116.9° | 120.2° |
N2 | C14 | H19 | 109.5° | 109.4° |
N2 | C14 | H17 | 109.4° | 109.5° |
N2 | C14 | H18 | 109.5° | 109.5° |
N2 | C6 | C5 | 116.7° | 118.4° |
C6 | N2 | C15 | 124.1° | 119.6° |
C6 | C5 | C4 | 119.5° | 118.5° |
C6 | C5 | H10 | 120.3° | 120.7° |
N2 | C15 | O8 | 121.5° | 119.2° |
N2 | C15 | N | 115.4° | 121.6° |
C5 | C4 | N | 122.1° | 120.1° |
C4 | C5 | H10 | 120.2° | 120.8° |
C5 | C4 | H9 | 118.9° | 120.0° |
O8 | C15 | N | 123.0° | 119.2° |
C15 | N | C4 | 121.9° | 121.8° |
C15 | N | C3 | 117.4° | 119.1° |
C4 | N | C3 | 120.7° | 119.1° |
N | C4 | H9 | 119.0° | 119.9° |
N | C3 | O6 | 108.8° | 110.4° |
N | C3 | C16 | 112.7° | 110.3° |
N | C3 | H1 | 109.3° | 110.3° |
O2 | P | O1 | 107.3° | 109.5° |
O2 | P | O | 113.1° | 109.5° |
O2 | P | C | 107.9° | 109.5° |
P | O2 | H3 | 109.5° | 114.0° |
O1 | P | O | 112.7° | 109.5° |
O1 | P | C | 103.9° | 109.5° |
P | O1 | H2 | 109.5° | 114.0° |
O6 | C3 | C16 | 107.3° | 104.9° |
C3 | O6 | C2 | 109.3° | 105.3° |
O6 | C3 | H1 | 110.1° | 110.4° |
C3 | C16 | O9 | 112.0° | 110.6° |
C3 | C16 | C17 | 102.2° | 104.0° |
C16 | C3 | H1 | 108.5° | 110.4° |
C3 | C16 | H20 | 109.4° | 110.5° |
O6 | C2 | C1 | 110.5° | 110.3° |
O6 | C2 | C17 | 103.0° | 104.8° |
O6 | C2 | H | 109.7° | 110.4° |
O | P | C | 111.4° | 109.4° |
P | C | P1 | 116.8° | 109.5° |
P | C | H4 | 107.6° | 109.5° |
P | C | H5 | 107.6° | 109.5° |
O9 | C16 | C17 | 112.4° | 110.5° |
O9 | C16 | H20 | 111.0° | 110.5° |
C16 | O9 | H21 | 109.5° | 114.0° |
C16 | C17 | C2 | 102.0° | 104.1° |
C16 | C17 | O10 | 111.3° | 110.5° |
C17 | C16 | H20 | 109.5° | 110.6° |
C16 | C17 | H22 | 110.0° | 110.5° |
C1 | O5 | P1 | 127.9° | 123.0° |
O5 | C1 | C2 | 109.6° | 109.5° |
O5 | C1 | H7 | 109.4° | 109.4° |
O5 | C1 | H8 | 109.4° | 109.5° |
O5 | P1 | O4 | 105.8° | 109.5° |
O5 | P1 | C | 105.9° | 109.5° |
O5 | P1 | O3 | 113.0° | 109.5° |
O4 | P1 | C | 106.8° | 109.4° |
O4 | P1 | O3 | 110.2° | 109.5° |
P1 | O4 | H6 | 109.5° | 114.0° |
C1 | C2 | C17 | 116.2° | 110.4° |
C1 | C2 | H | 108.7° | 110.3° |
C2 | C1 | H7 | 109.5° | 109.4° |
C2 | C1 | H8 | 109.4° | 109.5° |
C2 | C17 | O10 | 111.5° | 110.5° |
C2 | C17 | H22 | 110.2° | 110.7° |
C17 | C2 | H | 108.6° | 110.5° |
C | P1 | O3 | 114.6° | 109.5° |
P1 | C | H4 | 107.6° | 109.5° |
P1 | C | H5 | 107.6° | 109.4° |
O10 | C17 | H22 | 111.6° | 110.4° |
C17 | O10 | H23 | 109.5° | 114.0° |
H19 | C14 | H17 | 109.5° | 109.5° |
H19 | C14 | H18 | 109.4° | 109.5° |
H17 | C14 | H18 | 109.4° | 109.5° |
H12 | C7 | H11 | 109.5° | 109.5° |
H7 | C1 | H8 | 109.5° | 109.5° |
H4 | C | H5 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | C11 | C10 | C12 | 174.3° | 180.0° |
CL | C11 | C10 | C9 | 172.1° | 179.7° |
CL | C11 | C12 | C13 | 171.9° | 180.0° |
CL | C11 | C12 | H15 | 8.1° | 0.0° |
CL | C11 | C10 | H14 | 7.9° | 0.0° |
C11 | C10 | C9 | H14 | 180.0° | 179.7° |
C11 | C10 | C9 | C8 | 0.2° | 0.5° |
C10 | C11 | C12 | C13 | 2.4° | 0.0° |
C10 | C11 | C12 | H15 | 177.6° | 180.0° |
C11 | C10 | C9 | H13 | 179.9° | 180.0° |
C9 | C10 | C11 | C12 | 2.2° | 0.3° |
C10 | C9 | C8 | H13 | 180.0° | 179.5° |
C10 | C9 | C8 | C13 | 1.7° | 0.5° |
C10 | C9 | C8 | C7 | 176.8° | 179.7° |
C11 | C12 | C13 | H15 | 180.0° | 180.0° |
C11 | C12 | C13 | C8 | 0.5° | 0.0° |
C11 | C12 | C13 | H16 | 179.5° | 180.0° |
C12 | C11 | C10 | H14 | 177.8° | 180.0° |
C9 | C8 | C13 | C12 | 1.5° | 0.3° |
C9 | C8 | C13 | C7 | 178.5° | 179.8° |
C9 | C8 | C7 | O7 | 133.5° | 90.3° |
C9 | C8 | C7 | H12 | 13.3° | 149.8° |
C9 | C8 | C7 | H11 | 106.3° | 29.8° |
C9 | C8 | C13 | H16 | 178.5° | 179.8° |
C8 | C9 | C10 | H14 | 179.8° | 179.8° |
C12 | C13 | C8 | H16 | 180.0° | 180.0° |
C12 | C13 | C8 | C7 | 176.9° | 180.0° |
C13 | C8 | C7 | O7 | 44.9° | 89.9° |
C13 | C8 | C7 | H12 | 165.1° | 30.0° |
C13 | C8 | C7 | H11 | 75.3° | 150.0° |
C8 | C13 | C12 | H15 | 179.5° | 180.0° |
C13 | C8 | C9 | H13 | 178.3° | 180.0° |
C8 | C7 | O7 | H12 | 120.2° | 119.9° |
C8 | C7 | O7 | H11 | 120.2° | 120.1° |
C8 | C7 | O7 | N1 | 81.7° | 180.0° |
C8 | C7 | H12 | H11 | 119.4° | 120.0° |
C7 | C8 | C13 | H16 | 3.1° | 0.0° |
C7 | C8 | C9 | H13 | 3.2° | 0.3° |
C7 | O7 | N1 | C6 | 149.4° | 180.0° |
O7 | C7 | H12 | H11 | 119.4° | 120.0° |
O7 | N1 | C6 | N2 | 178.4° | 180.0° |
O7 | N1 | C6 | C5 | 0.1° | 0.1° |
N1 | O7 | C7 | H12 | 38.5° | 60.1° |
N1 | O7 | C7 | H11 | 158.1° | 59.9° |
N1 | C6 | N2 | C14 | 2.9° | 0.0° |
N1 | C6 | N2 | C5 | 178.5° | 180.0° |
N1 | C6 | N2 | C15 | 174.0° | 180.0° |
N1 | C6 | C5 | C4 | 175.8° | 180.0° |
N1 | C6 | C5 | H10 | 4.1° | 0.1° |
C14 | N2 | C6 | C15 | 176.9° | 180.0° |
C14 | N2 | C6 | C5 | 178.5° | 180.0° |
C14 | N2 | C15 | O8 | 4.7° | 0.0° |
C14 | N2 | C15 | N | 178.3° | 179.8° |
N2 | C14 | H19 | H17 | 120.0° | 120.0° |
N2 | C14 | H19 | H18 | 120.0° | 120.0° |
N2 | C14 | H17 | H18 | 120.0° | 120.0° |
N2 | C6 | C5 | C4 | 2.5° | 0.1° |
C6 | N2 | C15 | O8 | 172.2° | 180.0° |
C6 | N2 | C15 | N | 4.8° | 0.3° |
C6 | N2 | C14 | H19 | 180.0° | 90.0° |
C6 | N2 | C14 | H17 | 60.0° | 30.0° |
C6 | N2 | C14 | H18 | 60.0° | 150.0° |
N2 | C6 | C5 | H10 | 177.5° | 180.0° |
C5 | C6 | N2 | C15 | 4.6° | 0.0° |
C6 | C5 | C4 | H10 | 180.0° | 179.9° |
C6 | C5 | C4 | N | 1.1° | 0.3° |
C6 | C5 | C4 | H9 | 178.9° | 180.0° |
N2 | C15 | O8 | N | 176.8° | 179.7° |
N2 | C15 | N | C4 | 3.1° | 0.5° |
N2 | C15 | N | C3 | 178.8° | 179.7° |
C15 | N2 | C14 | H19 | 2.9° | 90.0° |
C15 | N2 | C14 | H17 | 122.9° | 150.0° |
C15 | N2 | C14 | H18 | 117.1° | 30.0° |
C5 | C4 | N | C15 | 1.4° | 0.6° |
C5 | C4 | N | H9 | 180.0° | 179.7° |
C5 | C4 | N | C3 | 179.5° | 179.7° |
O8 | C15 | N | C4 | 173.9° | 179.7° |
O8 | C15 | N | C3 | 4.3° | 0.0° |
C15 | N | C4 | C3 | 178.1° | 179.8° |
C15 | N | C3 | O6 | 147.7° | 126.4° |
C15 | N | C3 | C16 | 93.4° | 118.1° |
C15 | N | C4 | H9 | 178.6° | 179.7° |
C15 | N | C3 | H1 | 27.4° | 4.1° |
C4 | N | C3 | O6 | 34.2° | 53.8° |
C4 | N | C3 | C16 | 84.8° | 61.6° |
N | C4 | C5 | H10 | 178.9° | 179.8° |
C4 | N | C3 | H1 | 154.4° | 176.1° |
N | C3 | O6 | C16 | 122.3° | 118.8° |
N | C3 | O6 | H1 | 119.8° | 122.2° |
N | C3 | C16 | H1 | 121.2° | 122.2° |
N | C3 | O6 | C2 | 133.0° | 159.3° |
N | C3 | C16 | O9 | 134.5° | 98.5° |
N | C3 | C16 | C17 | 104.9° | 142.8° |
C3 | N | C4 | H9 | 0.5° | 0.0° |
N | C3 | C16 | H20 | 11.0° | 24.1° |
O2 | P | O1 | O | 125.1° | 120.0° |
O2 | P | O1 | C | 114.2° | 120.0° |
O2 | P | O | C | 121.8° | 120.0° |
O2 | P | C | P1 | 45.9° | 60.0° |
O2 | P | C | H4 | 166.9° | 60.0° |
O2 | P | C | H5 | 75.2° | 180.0° |
O2 | P | O1 | H2 | 125.1° | 60.0° |
O1 | P | O | C | 116.3° | 120.0° |
O1 | P | C | P1 | 159.6° | 180.0° |
O1 | P | C | H4 | 79.4° | 60.0° |
O1 | P | C | H5 | 38.5° | 60.0° |
O1 | P | O2 | H3 | 124.9° | 60.0° |
O6 | C3 | C16 | H1 | 118.9° | 119.0° |
O6 | C3 | C16 | O9 | 105.6° | 142.6° |
O6 | C3 | C16 | C17 | 14.9° | 23.9° |
C3 | O6 | C2 | C1 | 156.9° | 159.3° |
C3 | O6 | C2 | C17 | 32.2° | 40.5° |
O6 | C3 | C16 | H20 | 130.8° | 94.8° |
C3 | O6 | C2 | H | 83.3° | 78.5° |
C16 | C3 | O6 | C2 | 10.7° | 40.5° |
C3 | C16 | O9 | C17 | 114.4° | 114.6° |
C3 | C16 | O9 | H20 | 122.6° | 122.7° |
C3 | C16 | C17 | H20 | 115.9° | 118.7° |
C3 | C16 | C17 | C2 | 33.1° | 0.1° |
C3 | C16 | C17 | O10 | 152.1° | 118.7° |
C3 | C16 | O9 | H21 | 180.0° | 180.0° |
C3 | C16 | C17 | H22 | 83.8° | 118.8° |
O6 | C2 | C17 | C16 | 40.2° | 24.0° |
O6 | C2 | C1 | O5 | 72.9° | 66.5° |
O6 | C2 | C1 | C17 | 116.9° | 115.3° |
O6 | C2 | C1 | H | 120.3° | 122.2° |
O6 | C2 | C17 | H | 116.3° | 118.9° |
O6 | C2 | C17 | O10 | 159.0° | 142.6° |
C2 | O6 | C3 | H1 | 107.2° | 78.4° |
O6 | C2 | C17 | H22 | 76.6° | 94.8° |
O6 | C2 | C1 | H7 | 47.1° | 173.6° |
O6 | C2 | C1 | H8 | 167.1° | 53.6° |
O | P | C | P1 | 78.8° | 60.0° |
O | P | C | H4 | 42.2° | 180.0° |
O | P | C | H5 | 160.1° | 60.0° |
O | P | O2 | H3 | 0.0° | 180.0° |
O | P | O1 | H2 | 0.0° | 60.0° |
P | C | P1 | O5 | 27.5° | 180.0° |
P | C | P1 | O4 | 85.0° | 60.0° |
P | C | P1 | H4 | 121.1° | 120.0° |
P | C | P1 | H5 | 121.0° | 120.1° |
P | C | P1 | O3 | 152.8° | 60.0° |
P | C | H4 | H5 | 116.6° | 120.1° |
C | P | O2 | H3 | 123.7° | 60.0° |
C | P | O1 | H2 | 120.7° | 180.0° |
O9 | C16 | C17 | H20 | 123.9° | 122.7° |
O9 | C16 | C17 | C2 | 87.1° | 118.6° |
O9 | C16 | C17 | O10 | 31.9° | 0.0° |
O9 | C16 | C3 | H1 | 13.3° | 23.6° |
O9 | C16 | C17 | H22 | 156.0° | 122.5° |
C16 | C17 | C2 | C1 | 161.1° | 142.8° |
C16 | C17 | C2 | O10 | 118.8° | 118.6° |
C16 | C17 | C2 | H22 | 116.8° | 118.8° |
C16 | C17 | O10 | H22 | 123.2° | 122.6° |
C17 | C16 | C3 | H1 | 133.8° | 95.0° |
C17 | C16 | O9 | H21 | 65.6° | 65.4° |
C16 | C17 | O10 | H23 | 180.0° | 61.5° |
C16 | C17 | C2 | H | 76.1° | 94.9° |
C1 | O5 | P1 | O4 | 166.2° | 65.0° |
O5 | C1 | C2 | H7 | 120.0° | 120.0° |
O5 | C1 | C2 | H8 | 120.0° | 120.0° |
O5 | C1 | C2 | C17 | 170.2° | 178.2° |
C1 | O5 | P1 | C | 80.7° | 175.0° |
C1 | O5 | P1 | O3 | 45.6° | 55.0° |
O5 | C1 | C2 | H | 47.5° | 55.8° |
O5 | C1 | H7 | H8 | 119.9° | 120.0° |
O5 | P1 | O4 | C | 112.5° | 120.0° |
O5 | P1 | O4 | O3 | 122.5° | 120.0° |
P1 | O5 | C1 | C2 | 136.8° | 180.0° |
O5 | P1 | C | O3 | 125.3° | 120.0° |
P1 | O5 | C1 | H7 | 103.2° | 60.0° |
P1 | O5 | C1 | H8 | 16.8° | 59.9° |
O5 | P1 | O4 | H6 | 122.4° | 60.0° |
O5 | P1 | C | H4 | 93.6° | 60.0° |
O5 | P1 | C | H5 | 148.6° | 59.9° |
O4 | P1 | C | O3 | 122.3° | 120.0° |
O4 | P1 | C | H4 | 154.0° | 180.0° |
O4 | P1 | C | H5 | 36.1° | 60.0° |
C1 | C2 | C17 | H | 122.8° | 122.3° |
C1 | C2 | C17 | O10 | 80.1° | 98.6° |
C1 | C2 | C17 | H22 | 44.3° | 24.0° |
C2 | C1 | H7 | H8 | 120.0° | 120.1° |
C2 | C17 | O10 | H22 | 123.7° | 122.8° |
C2 | C17 | C16 | H20 | 149.0° | 118.7° |
C2 | C17 | O10 | H23 | 66.9° | 176.1° |
C17 | C2 | C1 | H7 | 69.7° | 58.2° |
C17 | C2 | C1 | H8 | 50.2° | 61.8° |
C | P1 | O4 | H6 | 125.0° | 60.0° |
P1 | C | H4 | H5 | 116.7° | 119.9° |
O3 | P1 | O4 | H6 | 0.0° | 180.0° |
O3 | P1 | C | H4 | 31.7° | 60.0° |
O3 | P1 | C | H5 | 86.2° | 180.0° |
O10 | C17 | C16 | H20 | 92.0° | 122.7° |
O10 | C17 | C2 | H | 42.7° | 23.8° |
H19 | C14 | H17 | H18 | 119.9° | 120.0° |
H16 | C13 | C12 | H15 | 0.5° | 0.0° |
H14 | C10 | C9 | H13 | 0.1° | 0.3° |
H10 | C5 | C4 | H9 | 1.1° | 0.1° |
H1 | C3 | C16 | H20 | 110.2° | 146.3° |
H20 | C16 | O9 | H21 | 57.4° | 57.3° |
H20 | C16 | C17 | H22 | 32.1° | 0.1° |
H22 | C17 | O10 | H23 | 56.7° | 61.1° |
H22 | C17 | C2 | H | 167.2° | 146.4° |
H | C2 | C1 | H7 | 167.5° | 64.2° |
H | C2 | C1 | H8 | 72.5° | 175.8° |