PB6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C8 | sing | 1.53Å | 1.55Å | |
C7 | N12 | sing | 1.46Å | 1.51Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | P9 | sing | 1.82Å | 1.82Å | |
C8 | P14 | sing | 1.82Å | 1.83Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
P9 | O10 | sing | 1.61Å | 1.50Å | |
P9 | O11 | doub | 1.48Å | 1.47Å | |
P9 | O12 | sing | 1.61Å | 1.52Å | |
N12 | C13 | doub | 1.32Å | 1.37Å | Aromatic |
N12 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
P14 | O15 | sing | 1.61Å | 1.51Å | |
P14 | O16 | sing | 1.61Å | 1.53Å | |
P14 | O17 | doub | 1.48Å | 1.50Å | |
C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
C16 | C18 | sing | 1.48Å | 1.51Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | C19 | doub | 1.33Å | 1.33Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | C20 | sing | 1.51Å | 1.53Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C21 | H21B | sing | 1.09Å | 1.10Å | |
O10 | H151 | sing | 0.97Å | 0.95Å | |
O12 | H16 | sing | 0.97Å | 0.95Å | |
O15 | H171 | sing | 0.97Å | 0.95Å | |
O16 | H181 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C7 | N12 | 113.9° | 109.5° |
C8 | C7 | H7 | 108.0° | 109.4° |
C8 | C7 | H7A | 108.0° | 109.4° |
C7 | C8 | P9 | 105.0° | 109.4° |
C7 | C8 | P14 | 112.3° | 109.5° |
C7 | C8 | H8 | 111.5° | 109.4° |
N12 | C7 | H7 | 108.0° | 109.5° |
N12 | C7 | H7A | 108.0° | 109.5° |
C7 | N12 | C13 | 125.7° | 119.0° |
C7 | N12 | C17 | 113.9° | 119.1° |
H7 | C7 | H7A | 110.9° | 109.4° |
P9 | C8 | P14 | 111.9° | 109.5° |
P9 | C8 | H8 | 111.9° | 109.5° |
C8 | P9 | O10 | 107.5° | 109.5° |
C8 | P9 | O11 | 105.2° | 109.4° |
C8 | P9 | O12 | 106.5° | 109.4° |
P14 | C8 | H8 | 104.4° | 109.5° |
C8 | P14 | O15 | 105.0° | 109.5° |
C8 | P14 | O16 | 105.7° | 109.5° |
C8 | P14 | O17 | 109.7° | 109.5° |
O10 | P9 | O11 | 115.3° | 109.5° |
O10 | P9 | O12 | 109.5° | 109.5° |
P9 | O10 | H151 | 109.5° | 114.0° |
O11 | P9 | O12 | 112.4° | 109.5° |
P9 | O12 | H16 | 109.5° | 114.0° |
C13 | N12 | C17 | 120.3° | 121.9° |
N12 | C13 | C14 | 118.8° | 121.0° |
N12 | C13 | H13 | 120.6° | 119.5° |
N12 | C17 | C16 | 124.8° | 120.6° |
N12 | C17 | H17 | 117.6° | 119.7° |
C14 | C13 | H13 | 120.6° | 119.5° |
C13 | C14 | C15 | 120.5° | 119.3° |
C13 | C14 | H14 | 119.7° | 120.3° |
C15 | C14 | H14 | 119.8° | 120.4° |
C14 | C15 | C16 | 118.7° | 118.3° |
C14 | C15 | H15 | 120.6° | 120.9° |
O15 | P14 | O16 | 121.0° | 109.4° |
O15 | P14 | O17 | 105.2° | 109.5° |
P14 | O15 | H171 | 109.5° | 114.0° |
O16 | P14 | O17 | 109.8° | 109.5° |
P14 | O16 | H181 | 109.5° | 114.0° |
C16 | C15 | H15 | 120.6° | 120.8° |
C15 | C16 | C17 | 116.8° | 118.9° |
C15 | C16 | C18 | 128.1° | 120.6° |
C17 | C16 | C18 | 114.9° | 120.5° |
C16 | C17 | H17 | 117.6° | 119.7° |
C16 | C18 | C19 | 121.2° | 120.0° |
C16 | C18 | H18 | 119.4° | 120.0° |
C19 | C18 | H18 | 119.4° | 120.1° |
C18 | C19 | C20 | 126.4° | 119.9° |
C18 | C19 | H19 | 116.8° | 120.1° |
C20 | C19 | H19 | 116.8° | 120.0° |
C19 | C20 | C21 | 113.5° | 109.5° |
C19 | C20 | H20 | 108.1° | 109.5° |
C19 | C20 | H20A | 108.1° | 109.5° |
C21 | C20 | H20 | 108.2° | 109.4° |
C21 | C20 | H20A | 108.1° | 109.4° |
C20 | C21 | H21 | 109.5° | 109.5° |
C20 | C21 | H21A | 109.5° | 109.4° |
C20 | C21 | H21B | 109.4° | 109.4° |
H20 | C20 | H20A | 110.8° | 109.5° |
H21 | C21 | H21A | 109.4° | 109.5° |
H21 | C21 | H21B | 109.5° | 109.5° |
H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C7 | N12 | H7 | 120.0° | 120.0° |
C8 | C7 | N12 | H7A | 120.0° | 120.0° |
C8 | C7 | H7 | H7A | 118.2° | 119.9° |
C7 | C8 | P9 | P14 | 122.1° | 120.0° |
C7 | C8 | P9 | H8 | 121.0° | 119.9° |
C7 | C8 | P14 | H8 | 120.9° | 119.9° |
C7 | C8 | P9 | O10 | 59.8° | 60.0° |
C7 | C8 | P9 | O11 | 63.5° | 60.0° |
C7 | C8 | P9 | O12 | 177.0° | 180.0° |
C8 | C7 | N12 | C13 | 30.3° | 82.1° |
C8 | C7 | N12 | C17 | 146.7° | 98.1° |
C7 | C8 | P14 | O15 | 48.6° | 60.4° |
C7 | C8 | P14 | O16 | 177.6° | 179.7° |
C7 | C8 | P14 | O17 | 64.1° | 59.6° |
N12 | C7 | H7 | H7A | 118.2° | 120.0° |
N12 | C7 | C8 | P9 | 173.9° | 66.1° |
N12 | C7 | C8 | P14 | 64.2° | 173.9° |
N12 | C7 | C8 | H8 | 52.5° | 53.9° |
C7 | N12 | C13 | C17 | 176.8° | 179.8° |
C7 | N12 | C13 | C14 | 178.0° | 180.0° |
C7 | N12 | C13 | H13 | 2.0° | 0.1° |
C7 | N12 | C17 | C16 | 179.8° | 179.7° |
C7 | N12 | C17 | H17 | 0.3° | 0.0° |
H7 | C7 | C8 | P9 | 66.1° | 173.9° |
H7 | C7 | C8 | P14 | 55.8° | 53.9° |
H7 | C7 | C8 | H8 | 172.6° | 66.1° |
H7 | C7 | N12 | C13 | 150.3° | 37.9° |
H7 | C7 | N12 | C17 | 26.7° | 141.9° |
H7A | C7 | C8 | P9 | 53.9° | 54.0° |
H7A | C7 | C8 | P14 | 175.8° | 66.1° |
H7A | C7 | C8 | H8 | 67.4° | 173.9° |
H7A | C7 | N12 | C13 | 89.6° | 157.9° |
H7A | C7 | N12 | C17 | 93.4° | 21.9° |
P9 | C8 | P14 | H8 | 121.2° | 120.1° |
C8 | P9 | O10 | O11 | 116.9° | 120.0° |
C8 | P9 | O10 | O12 | 115.3° | 120.0° |
C8 | P9 | O11 | O12 | 115.4° | 119.9° |
P9 | C8 | P14 | O15 | 69.3° | 179.6° |
P9 | C8 | P14 | O16 | 59.7° | 59.7° |
P9 | C8 | P14 | O17 | 178.1° | 60.3° |
C8 | P9 | O10 | H151 | 116.9° | 60.0° |
C8 | P9 | O12 | H16 | 114.7° | 180.0° |
P14 | C8 | P9 | O10 | 178.1° | 180.0° |
P14 | C8 | P9 | O11 | 58.6° | 60.0° |
P14 | C8 | P9 | O12 | 60.8° | 60.0° |
C8 | P14 | O15 | O16 | 119.2° | 120.0° |
C8 | P14 | O15 | O17 | 115.8° | 120.1° |
C8 | P14 | O16 | O17 | 118.3° | 120.1° |
C8 | P14 | O15 | H171 | 115.8° | 66.2° |
C8 | P14 | O16 | H181 | 118.3° | 60.0° |
H8 | C8 | P9 | O10 | 61.3° | 59.9° |
H8 | C8 | P9 | O11 | 175.4° | 180.0° |
H8 | C8 | P9 | O12 | 56.0° | 60.1° |
H8 | C8 | P14 | O15 | 169.5° | 59.6° |
H8 | C8 | P14 | O16 | 61.5° | 60.4° |
H8 | C8 | P14 | O17 | 56.8° | 179.6° |
O10 | P9 | O11 | O12 | 126.4° | 120.1° |
O10 | P9 | O12 | H16 | 129.4° | 60.0° |
O11 | P9 | O10 | H151 | 0.0° | 180.0° |
O11 | P9 | O12 | H16 | 0.0° | 60.1° |
O12 | P9 | O10 | H151 | 127.8° | 59.9° |
N12 | C13 | C14 | H13 | 180.0° | 179.9° |
N12 | C13 | C14 | C15 | 0.2° | 0.0° |
N12 | C13 | C14 | H14 | 179.9° | 180.0° |
C13 | N12 | C17 | C16 | 3.0° | 0.5° |
C13 | N12 | C17 | H17 | 176.9° | 179.8° |
C17 | N12 | C13 | C14 | 1.2° | 0.2° |
C17 | N12 | C13 | H13 | 178.8° | 179.7° |
N12 | C17 | C16 | C15 | 3.2° | 0.5° |
N12 | C17 | C16 | H17 | 180.0° | 179.7° |
N12 | C17 | C16 | C18 | 179.6° | 179.7° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C13 | C14 | C15 | H15 | 179.9° | 179.9° |
H13 | C13 | C14 | C15 | 179.8° | 180.0° |
H13 | C13 | C14 | H14 | 0.2° | 0.1° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 1.7° | 0.3° |
C14 | C15 | C16 | C18 | 177.5° | 180.0° |
H14 | C14 | C15 | C16 | 179.8° | 180.0° |
H14 | C14 | C15 | H15 | 0.2° | 0.0° |
O15 | P14 | O16 | O17 | 122.9° | 120.0° |
O15 | P14 | O16 | H181 | 122.9° | 180.0° |
O16 | P14 | O15 | H171 | 125.0° | 173.8° |
O17 | P14 | O15 | H171 | 0.0° | 53.9° |
O17 | P14 | O16 | H181 | 0.0° | 60.0° |
C15 | C16 | C17 | C18 | 176.3° | 179.8° |
C15 | C16 | C17 | H17 | 176.7° | 179.8° |
C15 | C16 | C18 | C19 | 2.0° | 0.0° |
C15 | C16 | C18 | H18 | 178.0° | 180.0° |
H15 | C15 | C16 | C17 | 178.3° | 179.8° |
H15 | C15 | C16 | C18 | 2.5° | 0.0° |
C17 | C16 | C18 | C19 | 177.8° | 179.7° |
C17 | C16 | C18 | H18 | 2.2° | 0.2° |
C18 | C16 | C17 | H17 | 0.4° | 0.0° |
C16 | C18 | C19 | H18 | 180.0° | 180.0° |
C16 | C18 | C19 | C20 | 179.6° | 180.0° |
C16 | C18 | C19 | H19 | 0.4° | 0.0° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 2.6° | 125.0° |
C18 | C19 | C20 | H20 | 117.4° | 115.0° |
C18 | C19 | C20 | H20A | 122.6° | 5.0° |
H18 | C18 | C19 | C20 | 0.4° | 0.0° |
H18 | C18 | C19 | H19 | 179.6° | 180.0° |
C19 | C20 | C21 | H20 | 120.0° | 120.0° |
C19 | C20 | C21 | H20A | 120.0° | 120.1° |
C19 | C20 | H20 | H20A | 118.3° | 120.1° |
C19 | C20 | C21 | H21 | 180.0° | 180.0° |
C19 | C20 | C21 | H21A | 60.0° | 60.0° |
C19 | C20 | C21 | H21B | 60.0° | 59.9° |
H19 | C19 | C20 | C21 | 177.4° | 55.0° |
H19 | C19 | C20 | H20 | 62.6° | 64.9° |
H19 | C19 | C20 | H20A | 57.4° | 175.0° |
C21 | C20 | H20 | H20A | 118.4° | 120.0° |
C20 | C21 | H21 | H21A | 120.0° | 120.0° |
C20 | C21 | H21 | H21B | 120.0° | 120.0° |
C20 | C21 | H21A | H21B | 120.0° | 120.0° |
H20 | C20 | C21 | H21 | 60.0° | 60.0° |
H20 | C20 | C21 | H21A | 180.0° | 180.0° |
H20 | C20 | C21 | H21B | 60.0° | 60.0° |
H20A | C20 | C21 | H21 | 60.0° | 60.0° |
H20A | C20 | C21 | H21A | 60.0° | 60.0° |
H20A | C20 | C21 | H21B | 180.0° | 180.0° |
H21 | C21 | H21A | H21B | 120.0° | 120.1° |