B9X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O6 | C12 | sing | 1.43Å | 1.43Å | |
O6 | C13 | sing | 1.43Å | 1.43Å | |
C16 | C15 | sing | 1.53Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C15 | O7 | sing | 1.43Å | 1.43Å | |
O7 | C14 | sing | 1.43Å | 1.43Å | |
C11 | C10 | sing | 1.51Å | 1.52Å | |
C10 | O9 | doub | 1.21Å | 1.22Å | |
C10 | O1 | sing | 1.34Å | 1.46Å | |
O1 | C5 | sing | 1.45Å | 1.43Å | |
C6 | C5 | sing | 1.55Å | 1.51Å | |
C6 | C7 | sing | 1.55Å | 1.52Å | |
C5 | C8 | sing | 1.54Å | 1.52Å | |
C | N | doub | 1.32Å | 1.35Å | Aromatic |
C | N1 | sing | 1.32Å | 1.34Å | Aromatic |
N | C3 | sing | 1.33Å | 1.36Å | Aromatic |
N1 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
C3 | N4 | sing | 1.38Å | 1.36Å | |
C3 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
C1 | N2 | sing | 1.37Å | 1.32Å | Aromatic |
C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
C7 | N2 | sing | 1.46Å | 1.48Å | |
C7 | O | sing | 1.44Å | 1.43Å | |
N2 | C4 | sing | 1.36Å | 1.34Å | Aromatic |
N3 | C4 | doub | 1.30Å | 1.35Å | Aromatic |
C8 | O | sing | 1.44Å | 1.43Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C9 | O10 | sing | 1.43Å | 1.42Å | |
O11 | P | sing | 1.61Å | 1.51Å | |
O10 | P | sing | 1.61Å | 1.60Å | |
P | O12 | sing | 1.61Å | 1.51Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C8 | H2 | sing | 1.09Å | 1.10Å | |
C9 | H3 | sing | 1.09Å | 1.10Å | |
C9 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C | H8 | sing | 1.08Å | 1.08Å | |
C4 | H9 | sing | 1.08Å | 1.08Å | |
N4 | H10 | sing | 0.97Å | 1.00Å | |
N4 | H11 | sing | 0.97Å | 1.00Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C15 | H20 | sing | 1.09Å | 1.10Å | |
C15 | H21 | sing | 1.09Å | 1.10Å | |
C16 | H22 | sing | 1.09Å | 1.10Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
O11 | H25 | sing | 0.97Å | 0.95Å | |
O12 | H26 | sing | 0.97Å | 0.95Å | |
P | O2 | doub | 1.48Å | 75.98Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | O6 | C13 | 115.7° | 114.0° |
O6 | C12 | C11 | 109.9° | 109.5° |
O6 | C12 | H14 | 109.4° | 109.4° |
O6 | C12 | H15 | 109.4° | 109.5° |
O6 | C13 | C14 | 110.6° | 109.4° |
O6 | C13 | H16 | 109.2° | 109.5° |
O6 | C13 | H17 | 109.2° | 109.5° |
C16 | C15 | O7 | 109.3° | 109.5° |
C16 | C15 | H20 | 109.5° | 109.4° |
C16 | C15 | H21 | 109.5° | 109.5° |
C15 | C16 | H22 | 109.5° | 109.5° |
C15 | C16 | H23 | 109.5° | 109.5° |
C15 | C16 | H24 | 109.5° | 109.5° |
C12 | C11 | C10 | 111.6° | 109.5° |
C12 | C11 | H12 | 109.0° | 109.4° |
C12 | C11 | H13 | 108.9° | 109.5° |
C11 | C12 | H14 | 109.4° | 109.4° |
C11 | C12 | H15 | 109.4° | 109.5° |
C13 | C14 | O7 | 109.5° | 109.5° |
C14 | C13 | H16 | 109.2° | 109.4° |
C14 | C13 | H17 | 109.2° | 109.5° |
C13 | C14 | H18 | 109.5° | 109.4° |
C13 | C14 | H19 | 109.5° | 109.5° |
C15 | O7 | C14 | 114.2° | 114.0° |
O7 | C15 | H20 | 109.5° | 109.5° |
O7 | C15 | H21 | 109.5° | 109.5° |
O7 | C14 | H18 | 109.5° | 109.5° |
O7 | C14 | H19 | 109.5° | 109.5° |
C11 | C10 | O9 | 120.8° | 120.0° |
C11 | C10 | O1 | 121.3° | 120.0° |
C10 | C11 | H12 | 108.9° | 109.5° |
C10 | C11 | H13 | 109.0° | 109.5° |
O9 | C10 | O1 | 117.9° | 120.0° |
C10 | O1 | C5 | 116.1° | 117.0° |
O1 | C5 | C6 | 113.2° | 110.5° |
O1 | C5 | C8 | 112.0° | 110.5° |
O1 | C5 | H1 | 110.5° | 110.4° |
C5 | C6 | C7 | 103.5° | 102.0° |
C6 | C5 | C8 | 102.3° | 104.2° |
C6 | C5 | H1 | 109.4° | 110.6° |
C5 | C6 | H6 | 110.9° | 110.9° |
C5 | C6 | H7 | 110.9° | 110.9° |
C6 | C7 | N2 | 105.9° | 110.5° |
C6 | C7 | O | 107.0° | 103.5° |
C6 | C7 | H5 | 108.5° | 110.8° |
C7 | C6 | H6 | 110.9° | 110.9° |
C7 | C6 | H7 | 110.9° | 110.9° |
C5 | C8 | O | 108.8° | 107.3° |
C5 | C8 | C9 | 110.2° | 109.9° |
C8 | C5 | H1 | 109.1° | 110.5° |
C5 | C8 | H2 | 109.9° | 109.9° |
N | C | N1 | 120.6° | 122.4° |
C | N | C3 | 121.2° | 121.2° |
N | C | H8 | 119.7° | 118.8° |
C | N1 | C1 | 120.0° | 120.6° |
N1 | C | H8 | 119.7° | 118.7° |
N | C3 | N4 | 121.9° | 120.8° |
N | C3 | C2 | 119.0° | 118.4° |
N1 | C1 | C2 | 120.6° | 119.1° |
N1 | C1 | N2 | 132.2° | 134.9° |
N4 | C3 | C2 | 119.1° | 120.8° |
C3 | N4 | H10 | 109.5° | 120.0° |
C3 | N4 | H11 | 109.5° | 120.0° |
C3 | C2 | C1 | 118.6° | 118.2° |
C3 | C2 | N3 | 133.3° | 134.7° |
C2 | C1 | N2 | 107.1° | 106.0° |
C1 | C2 | N3 | 108.1° | 107.1° |
C1 | N2 | C7 | 123.0° | 126.3° |
C1 | N2 | C4 | 109.0° | 107.4° |
C2 | N3 | C4 | 107.0° | 109.5° |
N2 | C7 | O | 116.4° | 110.7° |
C7 | N2 | C4 | 127.9° | 126.3° |
N2 | C7 | H5 | 109.0° | 110.6° |
C7 | O | C8 | 108.5° | 107.0° |
O | C7 | H5 | 109.7° | 110.7° |
N2 | C4 | N3 | 108.8° | 109.9° |
N2 | C4 | H9 | 125.6° | 125.0° |
N3 | C4 | H9 | 125.6° | 125.1° |
O | C8 | C9 | 106.6° | 109.9° |
O | C8 | H2 | 111.2° | 109.9° |
C8 | C9 | O10 | 108.8° | 109.4° |
C9 | C8 | H2 | 110.0° | 110.1° |
C8 | C9 | H3 | 109.6° | 109.4° |
C8 | C9 | H4 | 109.7° | 109.5° |
C9 | O10 | P | 119.6° | 123.0° |
O10 | C9 | H3 | 109.6° | 109.4° |
O10 | C9 | H4 | 109.7° | 109.5° |
O11 | P | O10 | 108.8° | 109.5° |
O11 | P | O12 | 109.7° | 109.5° |
P | O11 | H25 | 109.5° | 114.0° |
O11 | P | O2 | 86.0° | 109.5° |
O10 | P | O12 | 106.8° | 109.5° |
O10 | P | O2 | 160.3° | 109.5° |
P | O12 | H26 | 109.5° | 114.0° |
O12 | P | O2 | 54.8° | 109.5° |
H3 | C9 | H4 | 109.5° | 109.5° |
H6 | C6 | H7 | 109.5° | 110.9° |
H10 | N4 | H11 | 109.5° | 120.0° |
H12 | C11 | H13 | 109.5° | 109.5° |
H14 | C12 | H15 | 109.5° | 109.5° |
H16 | C13 | H17 | 109.5° | 109.5° |
H18 | C14 | H19 | 109.5° | 109.4° |
H20 | C15 | H21 | 109.5° | 109.5° |
H22 | C16 | H23 | 109.5° | 109.5° |
H22 | C16 | H24 | 109.5° | 109.5° |
H23 | C16 | H24 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C12 | C11 | H14 | 120.1° | 119.9° |
O6 | C12 | C11 | H15 | 120.1° | 120.0° |
C12 | O6 | C13 | C14 | 106.5° | 180.0° |
O6 | C12 | C11 | C10 | 105.5° | 180.0° |
O6 | C12 | C11 | H12 | 134.2° | 60.1° |
O6 | C12 | C11 | H13 | 14.8° | 60.0° |
O6 | C12 | H14 | H15 | 119.8° | 120.0° |
C12 | O6 | C13 | H16 | 133.3° | 60.0° |
C12 | O6 | C13 | H17 | 13.7° | 60.0° |
C13 | O6 | C12 | C11 | 82.2° | 180.0° |
O6 | C13 | C14 | H16 | 120.1° | 119.9° |
O6 | C13 | C14 | H17 | 120.2° | 120.0° |
O6 | C13 | C14 | O7 | 120.7° | 65.0° |
C13 | O6 | C12 | H14 | 37.9° | 60.1° |
C13 | O6 | C12 | H15 | 157.8° | 60.0° |
O6 | C13 | H16 | H17 | 119.5° | 120.0° |
O6 | C13 | C14 | H18 | 119.3° | 175.0° |
O6 | C13 | C14 | H19 | 0.7° | 55.1° |
C16 | C15 | O7 | H20 | 120.0° | 120.0° |
C16 | C15 | O7 | H21 | 120.0° | 120.0° |
C16 | C15 | O7 | C14 | 172.0° | 180.0° |
C16 | C15 | H20 | H21 | 120.1° | 120.0° |
C15 | C16 | H22 | H23 | 120.0° | 120.1° |
C15 | C16 | H22 | H24 | 120.0° | 120.0° |
C15 | C16 | H23 | H24 | 120.0° | 120.0° |
C12 | C11 | C10 | H12 | 120.3° | 119.9° |
C12 | C11 | C10 | H13 | 120.3° | 120.0° |
C12 | C11 | C10 | O9 | 29.2° | 0.0° |
C12 | C11 | C10 | O1 | 151.1° | 179.8° |
C12 | C11 | H12 | H13 | 119.0° | 120.1° |
C11 | C12 | H14 | H15 | 119.8° | 120.1° |
C13 | C14 | O7 | C15 | 151.7° | 180.0° |
C13 | C14 | O7 | H18 | 120.0° | 120.0° |
C13 | C14 | O7 | H19 | 120.0° | 120.0° |
C14 | C13 | H16 | H17 | 119.5° | 120.0° |
C13 | C14 | H18 | H19 | 120.0° | 120.0° |
C15 | O7 | C14 | H18 | 88.3° | 60.0° |
C15 | O7 | C14 | H19 | 31.7° | 60.0° |
O7 | C15 | H20 | H21 | 120.0° | 120.0° |
O7 | C15 | C16 | H22 | 180.0° | 60.0° |
O7 | C15 | C16 | H23 | 60.0° | 180.0° |
O7 | C15 | C16 | H24 | 60.0° | 60.1° |
O7 | C14 | C13 | H16 | 0.5° | 55.0° |
O7 | C14 | C13 | H17 | 119.2° | 175.0° |
O7 | C14 | H18 | H19 | 120.0° | 120.0° |
C14 | O7 | C15 | H20 | 52.1° | 60.0° |
C14 | O7 | C15 | H21 | 68.0° | 60.0° |
C11 | C10 | O9 | O1 | 179.7° | 179.8° |
C11 | C10 | O1 | C5 | 84.1° | 179.7° |
C10 | C11 | H12 | H13 | 119.0° | 120.0° |
C10 | C11 | C12 | H14 | 14.5° | 60.1° |
C10 | C11 | C12 | H15 | 134.4° | 60.0° |
O9 | C10 | O1 | C5 | 95.7° | 0.0° |
O9 | C10 | C11 | H12 | 149.6° | 120.0° |
O9 | C10 | C11 | H13 | 91.1° | 120.0° |
C10 | O1 | C5 | C6 | 12.4° | 95.2° |
C10 | O1 | C5 | C8 | 127.5° | 150.0° |
C10 | O1 | C5 | H1 | 110.6° | 27.4° |
O1 | C10 | C11 | H12 | 30.7° | 60.3° |
O1 | C10 | C11 | H13 | 88.6° | 59.7° |
O1 | C5 | C6 | C8 | 120.7° | 118.7° |
O1 | C5 | C6 | H1 | 123.7° | 122.5° |
O1 | C5 | C6 | C7 | 91.1° | 97.8° |
O1 | C5 | C8 | H1 | 122.6° | 122.5° |
O1 | C5 | C8 | O | 101.2° | 120.7° |
O1 | C5 | C8 | C9 | 142.3° | 119.9° |
O1 | C5 | C8 | H2 | 20.9° | 1.3° |
O1 | C5 | C6 | H6 | 149.9° | 144.0° |
O1 | C5 | C6 | H7 | 27.9° | 20.4° |
C5 | C6 | C7 | H6 | 119.0° | 118.1° |
C5 | C6 | C7 | H7 | 119.0° | 118.1° |
C6 | C5 | C8 | H1 | 115.8° | 118.8° |
C5 | C6 | C7 | N2 | 154.8° | 155.5° |
C5 | C6 | C7 | O | 30.0° | 37.0° |
C6 | C5 | C8 | O | 20.4° | 2.0° |
C6 | C5 | C8 | C9 | 96.2° | 121.4° |
C6 | C5 | C8 | H2 | 142.5° | 117.4° |
C5 | C6 | C7 | H5 | 88.2° | 81.6° |
C5 | C6 | H6 | H7 | 122.8° | 123.6° |
C7 | C6 | C5 | C8 | 29.6° | 20.9° |
C6 | C7 | N2 | C1 | 120.5° | 89.8° |
C6 | C7 | N2 | O | 118.8° | 114.0° |
C6 | C7 | N2 | H5 | 116.6° | 123.0° |
C6 | C7 | O | H5 | 117.5° | 118.7° |
C6 | C7 | N2 | C4 | 55.9° | 90.6° |
C6 | C7 | O | C8 | 17.5° | 40.1° |
C7 | C6 | C5 | H1 | 145.2° | 139.7° |
C7 | C6 | H6 | H7 | 122.7° | 123.8° |
C5 | C8 | O | C7 | 2.0° | 26.6° |
C5 | C8 | O | C9 | 118.8° | 119.4° |
C5 | C8 | O | H2 | 121.2° | 119.4° |
C5 | C8 | C9 | H2 | 121.3° | 121.1° |
C5 | C8 | C9 | O10 | 179.3° | 175.0° |
C5 | C8 | C9 | H3 | 59.4° | 55.1° |
C5 | C8 | C9 | H4 | 60.8° | 65.0° |
C8 | C5 | C6 | H6 | 89.4° | 97.3° |
C8 | C5 | C6 | H7 | 148.6° | 139.1° |
N | C | N1 | H8 | 180.0° | 180.0° |
N | C | N1 | C1 | 0.1° | 0.0° |
C | N | C3 | N4 | 180.0° | 179.9° |
C | N | C3 | C2 | 0.2° | 0.0° |
N1 | C | N | C3 | 0.1° | 0.1° |
C | N1 | C1 | C2 | 0.0° | 0.0° |
C | N1 | C1 | N2 | 179.1° | 179.9° |
N | C3 | N4 | C2 | 179.8° | 180.0° |
N | C3 | C2 | C1 | 0.1° | 0.0° |
N | C3 | C2 | N3 | 180.0° | 179.8° |
C3 | N | C | H8 | 179.9° | 179.9° |
N | C3 | N4 | H10 | 0.0° | 180.0° |
N | C3 | N4 | H11 | 120.0° | 0.0° |
N1 | C1 | C2 | C3 | 0.1° | 0.0° |
N1 | C1 | C2 | N2 | 179.3° | 179.9° |
N1 | C1 | C2 | N3 | 180.0° | 179.8° |
N1 | C1 | N2 | C7 | 2.7° | 0.1° |
N1 | C1 | N2 | C4 | 179.7° | 179.8° |
C1 | N1 | C | H8 | 180.0° | 180.0° |
N4 | C3 | C2 | C1 | 180.0° | 179.9° |
N4 | C3 | C2 | N3 | 0.1° | 0.2° |
C3 | N4 | H10 | H11 | 120.0° | 179.9° |
C3 | C2 | C1 | N3 | 179.9° | 179.8° |
C3 | C2 | C1 | N2 | 179.3° | 179.9° |
C3 | C2 | N3 | C4 | 180.0° | 179.8° |
C2 | C3 | N4 | H10 | 179.8° | 0.1° |
C2 | C3 | N4 | H11 | 59.9° | 180.0° |
C2 | C1 | N2 | C7 | 178.1° | 179.9° |
C2 | C1 | N2 | C4 | 1.2° | 0.3° |
C1 | C2 | N3 | C4 | 0.1° | 0.0° |
N2 | C1 | C2 | N3 | 0.8° | 0.2° |
C1 | N2 | C7 | C4 | 176.4° | 179.6° |
C1 | N2 | C7 | O | 120.8° | 156.2° |
C1 | N2 | C4 | N3 | 1.1° | 0.3° |
C1 | N2 | C7 | H5 | 3.9° | 33.2° |
C1 | N2 | C4 | H9 | 178.9° | 179.7° |
C2 | N3 | C4 | N2 | 0.6° | 0.2° |
C2 | N3 | C4 | H9 | 179.4° | 179.8° |
N2 | C7 | O | H5 | 124.3° | 122.9° |
C7 | N2 | C4 | N3 | 177.9° | 179.9° |
N2 | C7 | O | C8 | 135.7° | 158.5° |
N2 | C7 | C6 | H6 | 35.8° | 37.4° |
N2 | C7 | C6 | H7 | 86.1° | 86.3° |
C7 | N2 | C4 | H9 | 2.1° | 0.0° |
O | C7 | N2 | C4 | 62.9° | 23.4° |
C7 | O | C8 | C9 | 116.8° | 145.9° |
C7 | O | C8 | H2 | 123.3° | 92.8° |
O | C7 | C6 | H6 | 89.0° | 81.1° |
O | C7 | C6 | H7 | 149.1° | 155.2° |
N2 | C4 | N3 | H9 | 180.0° | 180.0° |
C4 | N2 | C7 | H5 | 172.4° | 146.4° |
O | C8 | C9 | H2 | 120.7° | 121.1° |
O | C8 | C9 | O10 | 62.8° | 67.2° |
O | C8 | C5 | H1 | 136.2° | 116.8° |
O | C8 | C9 | H3 | 177.4° | 172.9° |
O | C8 | C9 | H4 | 57.1° | 52.8° |
C8 | O | C7 | H5 | 100.0° | 78.5° |
C8 | C9 | O10 | H3 | 119.9° | 119.9° |
C8 | C9 | O10 | H4 | 119.9° | 120.0° |
C8 | C9 | O10 | P | 175.2° | 180.0° |
C9 | C8 | C5 | H1 | 19.6° | 2.6° |
C8 | C9 | H3 | H4 | 120.3° | 120.0° |
C9 | O10 | P | O11 | 1.5° | 175.0° |
C9 | O10 | P | O12 | 116.9° | 65.0° |
O10 | C9 | C8 | H2 | 58.0° | 53.9° |
O10 | C9 | H3 | H4 | 120.3° | 120.1° |
C9 | O10 | P | O2 | 135.6° | 55.0° |
O11 | P | O10 | O12 | 118.3° | 120.0° |
O11 | P | O10 | O2 | 137.1° | 120.0° |
O11 | P | O12 | O2 | 69.9° | 120.0° |
O11 | P | O12 | H26 | 180.0° | 60.0° |
O10 | P | O12 | O2 | 172.4° | 120.0° |
P | O10 | C9 | H3 | 55.3° | 60.1° |
P | O10 | C9 | H4 | 64.9° | 60.0° |
O10 | P | O11 | H25 | 180.0° | 180.0° |
O10 | P | O12 | H26 | 62.2° | 60.0° |
O12 | P | O11 | H25 | 63.5° | 60.0° |
H1 | C5 | C8 | H2 | 101.7° | 123.8° |
H1 | C5 | C6 | H6 | 26.2° | 21.5° |
H1 | C5 | C6 | H7 | 95.7° | 102.1° |
H2 | C8 | C9 | H3 | 61.9° | 66.0° |
H2 | C8 | C9 | H4 | 177.9° | 174.0° |
H5 | C7 | C6 | H6 | 152.7° | 160.3° |
H5 | C7 | C6 | H7 | 30.8° | 36.6° |
H12 | C11 | C12 | H14 | 105.8° | NaN° |
H12 | C11 | C12 | H15 | 14.1° | 59.9° |
H13 | C11 | C12 | H14 | 134.9° | 59.9° |
H13 | C11 | C12 | H15 | 105.2° | 180.0° |
H16 | C13 | C14 | H18 | 120.5° | 65.1° |
H16 | C13 | C14 | H19 | 119.5° | 175.0° |
H17 | C13 | C14 | H18 | 0.8° | 55.0° |
H17 | C13 | C14 | H19 | 120.8° | 65.0° |
H20 | C15 | C16 | H22 | 60.0° | 60.0° |
H20 | C15 | C16 | H23 | 60.0° | 60.0° |
H20 | C15 | C16 | H24 | 180.0° | 180.0° |
H21 | C15 | C16 | H22 | 60.0° | 179.9° |
H21 | C15 | C16 | H23 | 180.0° | 60.0° |
H21 | C15 | C16 | H24 | 60.0° | 59.9° |
H22 | C16 | H23 | H24 | 120.0° | 120.0° |
H25 | O11 | P | O2 | 13.3° | 60.0° |
H26 | O12 | P | O2 | 110.1° | 180.0° |