94D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O19 | P12 | doub | 1.48Å | 1.54Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
C10 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
P12 | O18 | sing | 1.61Å | 1.57Å | |
P12 | C9 | sing | 1.81Å | 1.91Å | |
P12 | O17 | sing | 1.61Å | 1.50Å | |
C16 | C14 | sing | 1.53Å | 1.54Å | |
C9 | O8 | sing | 1.34Å | 1.34Å | Aromatic |
C11 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
C14 | C13 | sing | 1.53Å | 1.52Å | |
O8 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
C7 | C3 | sing | 1.48Å | 1.45Å | |
C13 | C4 | sing | 1.51Å | 1.52Å | |
C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
C3 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
C4 | S5 | sing | 1.76Å | 1.74Å | Aromatic |
N2 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
S5 | C1 | sing | 1.76Å | 1.73Å | Aromatic |
C1 | N6 | sing | 1.39Å | 1.34Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
N6 | H12 | sing | 0.97Å | 1.00Å | |
N6 | H13 | sing | 0.97Å | 1.00Å | |
O17 | H14 | sing | 0.97Å | 0.95Å | |
O18 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O19 | P12 | O18 | 121.1° | 109.5° |
O19 | P12 | C9 | 106.8° | 109.5° |
O19 | P12 | O17 | 112.3° | 109.5° |
C15 | C14 | C16 | 110.5° | 109.5° |
C15 | C14 | C13 | 110.3° | 109.5° |
C14 | C15 | H3 | 109.5° | 109.5° |
C14 | C15 | H4 | 109.4° | 109.5° |
C14 | C15 | H5 | 109.4° | 109.4° |
C15 | C14 | H6 | 108.5° | 109.5° |
C9 | C10 | C11 | 106.5° | 107.0° |
C10 | C9 | P12 | 130.4° | 125.7° |
C10 | C9 | O8 | 110.4° | 108.7° |
C9 | C10 | H1 | 126.7° | 126.5° |
C10 | C11 | C7 | 106.4° | 106.8° |
C11 | C10 | H1 | 126.8° | 126.5° |
C10 | C11 | H2 | 126.8° | 126.6° |
O18 | P12 | C9 | 108.5° | 109.5° |
O18 | P12 | O17 | 108.1° | 109.4° |
P12 | O18 | H15 | 109.5° | 114.0° |
C9 | P12 | O17 | 97.5° | 109.5° |
P12 | C9 | O8 | 119.3° | 125.6° |
P12 | O17 | H14 | 109.5° | 114.0° |
C16 | C14 | C13 | 110.8° | 109.5° |
C16 | C14 | H6 | 108.2° | 109.4° |
C14 | C16 | H9 | 109.5° | 109.4° |
C14 | C16 | H10 | 109.5° | 109.4° |
C14 | C16 | H11 | 109.5° | 109.5° |
C9 | O8 | C7 | 107.1° | 109.4° |
C11 | C7 | O8 | 109.7° | 108.1° |
C11 | C7 | C3 | 135.8° | 125.9° |
C7 | C11 | H2 | 126.8° | 126.6° |
C14 | C13 | C4 | 115.1° | 109.5° |
C13 | C14 | H6 | 108.4° | 109.5° |
C14 | C13 | H7 | 108.0° | 109.5° |
C14 | C13 | H8 | 108.0° | 109.5° |
O8 | C7 | C3 | 114.5° | 125.9° |
C7 | C3 | C4 | 126.9° | 122.4° |
C7 | C3 | N2 | 117.1° | 122.4° |
C13 | C4 | C3 | 128.9° | 125.9° |
C13 | C4 | S5 | 122.3° | 125.8° |
C4 | C13 | H7 | 108.0° | 109.5° |
C4 | C13 | H8 | 108.0° | 109.4° |
C4 | C3 | N2 | 116.0° | 115.3° |
C3 | C4 | S5 | 108.8° | 108.3° |
C3 | N2 | C1 | 110.8° | 116.8° |
C4 | S5 | C1 | 89.6° | 90.1° |
N2 | C1 | S5 | 114.8° | 109.5° |
N2 | C1 | N6 | 123.6° | 125.2° |
S5 | C1 | N6 | 121.6° | 125.3° |
C1 | N6 | H12 | 109.5° | 120.1° |
C1 | N6 | H13 | 109.4° | 120.0° |
H3 | C15 | H4 | 109.5° | 109.5° |
H3 | C15 | H5 | 109.5° | 109.5° |
H4 | C15 | H5 | 109.5° | 109.5° |
H7 | C13 | H8 | 109.5° | 109.5° |
H9 | C16 | H10 | 109.5° | 109.5° |
H9 | C16 | H11 | 109.4° | 109.5° |
H10 | C16 | H11 | 109.5° | 109.5° |
H12 | N6 | H13 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O19 | P12 | C9 | C10 | 82.8° | 65.2° |
O19 | P12 | O18 | C9 | 123.8° | 120.0° |
O19 | P12 | O18 | O17 | 131.5° | 120.0° |
O19 | P12 | C9 | O17 | 116.0° | 120.0° |
O19 | P12 | C9 | O8 | 97.3° | 115.0° |
O19 | P12 | O17 | H14 | 0.0° | 180.0° |
O19 | P12 | O18 | H15 | 0.0° | 59.9° |
C15 | C14 | C16 | C13 | 122.6° | 120.0° |
C15 | C14 | C16 | H6 | 118.7° | 119.9° |
C15 | C14 | C13 | H6 | 118.7° | 120.0° |
C15 | C14 | C13 | C4 | 65.8° | 175.0° |
C14 | C15 | H3 | H4 | 120.0° | 120.1° |
C14 | C15 | H3 | H5 | 120.0° | 119.9° |
C14 | C15 | H4 | H5 | 120.0° | 119.9° |
C15 | C14 | C13 | H7 | 173.3° | 65.0° |
C15 | C14 | C13 | H8 | 55.0° | 55.0° |
C15 | C14 | C16 | H9 | 180.0° | 180.0° |
C15 | C14 | C16 | H10 | 60.0° | 60.0° |
C15 | C14 | C16 | H11 | 60.0° | 60.0° |
C9 | C10 | C11 | H1 | 180.0° | 180.0° |
C10 | C9 | P12 | O18 | 49.2° | 174.8° |
C10 | C9 | P12 | O8 | 179.9° | 179.8° |
C10 | C9 | P12 | O17 | 161.2° | 54.8° |
C9 | C10 | C11 | C7 | 0.5° | 0.1° |
C10 | C9 | O8 | C7 | 0.1° | 0.1° |
C9 | C10 | C11 | H2 | 179.5° | 179.9° |
C11 | C10 | C9 | P12 | 179.8° | 179.8° |
C11 | C10 | C9 | O8 | 0.2° | 0.0° |
C10 | C11 | C7 | H2 | 180.0° | 180.0° |
C10 | C11 | C7 | O8 | 0.6° | 0.2° |
C10 | C11 | C7 | C3 | 179.5° | 180.0° |
O18 | P12 | C9 | O17 | 112.0° | 120.0° |
O18 | P12 | C9 | O8 | 130.7° | 5.0° |
O18 | P12 | O17 | H14 | 136.1° | 60.0° |
P12 | C9 | O8 | C7 | 179.8° | 180.0° |
P12 | C9 | C10 | H1 | 0.1° | 0.1° |
C9 | P12 | O17 | H14 | 111.6° | 60.0° |
C9 | P12 | O18 | H15 | 123.8° | 180.0° |
O17 | P12 | C9 | O8 | 18.8° | 125.0° |
O17 | P12 | O18 | H15 | 131.5° | 60.0° |
C16 | C14 | C13 | H6 | 118.6° | 119.9° |
C16 | C14 | C13 | C4 | 171.5° | 65.0° |
C16 | C14 | C15 | H3 | 180.0° | 180.0° |
C16 | C14 | C15 | H4 | 60.0° | 60.0° |
C16 | C14 | C15 | H5 | 60.0° | 60.0° |
C16 | C14 | C13 | H7 | 50.6° | 55.0° |
C16 | C14 | C13 | H8 | 67.7° | 175.0° |
C14 | C16 | H9 | H10 | 120.0° | 119.9° |
C14 | C16 | H9 | H11 | 120.0° | 120.0° |
C14 | C16 | H10 | H11 | 120.0° | 120.0° |
C9 | O8 | C7 | C11 | 0.4° | 0.2° |
C9 | O8 | C7 | C3 | 179.6° | 180.0° |
O8 | C9 | C10 | H1 | 179.8° | 180.0° |
C11 | C7 | O8 | C3 | 179.2° | 179.8° |
C11 | C7 | C3 | C4 | 13.8° | 145.0° |
C11 | C7 | C3 | N2 | 167.8° | 35.3° |
C7 | C11 | C10 | H1 | 179.5° | 179.9° |
C14 | C13 | C4 | H7 | 120.8° | 120.0° |
C14 | C13 | C4 | H8 | 120.8° | 120.0° |
C14 | C13 | C4 | C3 | 135.1° | 90.0° |
C14 | C13 | C4 | S5 | 45.3° | 90.0° |
C13 | C14 | C15 | H3 | 57.1° | 60.0° |
C13 | C14 | C15 | H4 | 62.9° | 180.0° |
C13 | C14 | C15 | H5 | 177.1° | 60.0° |
C14 | C13 | H7 | H8 | 117.4° | 120.0° |
C13 | C14 | C16 | H9 | 57.4° | 60.0° |
C13 | C14 | C16 | H10 | 177.4° | 60.0° |
C13 | C14 | C16 | H11 | 62.6° | 180.0° |
O8 | C7 | C3 | C4 | 165.1° | 35.3° |
O8 | C7 | C3 | N2 | 13.3° | 144.4° |
O8 | C7 | C11 | H2 | 179.4° | 179.8° |
C7 | C3 | C4 | C13 | 1.7° | 0.1° |
C7 | C3 | C4 | N2 | 178.4° | 179.7° |
C7 | C3 | C4 | S5 | 178.6° | 180.0° |
C7 | C3 | N2 | C1 | 179.1° | 179.9° |
C3 | C7 | C11 | H2 | 0.5° | 0.0° |
C13 | C4 | C3 | S5 | 179.6° | 180.0° |
C13 | C4 | C3 | N2 | 179.9° | 179.8° |
C13 | C4 | S5 | C1 | 179.6° | 179.9° |
C4 | C13 | C14 | H6 | 52.9° | 54.9° |
C4 | C13 | H7 | H8 | 117.4° | 120.0° |
C4 | C3 | N2 | C1 | 0.5° | 0.2° |
C3 | C4 | S5 | C1 | 0.1° | 0.2° |
C3 | C4 | C13 | H7 | 104.1° | 150.0° |
C3 | C4 | C13 | H8 | 14.3° | 30.0° |
N2 | C3 | C4 | S5 | 0.2° | 0.2° |
C3 | N2 | C1 | S5 | 0.5° | 0.1° |
C3 | N2 | C1 | N6 | 178.8° | 180.0° |
C4 | S5 | C1 | N2 | 0.3° | 0.0° |
C4 | S5 | C1 | N6 | 179.0° | 179.9° |
S5 | C4 | C13 | H7 | 75.5° | 30.0° |
S5 | C4 | C13 | H8 | 166.1° | 150.0° |
N2 | C1 | S5 | N6 | 179.4° | 179.9° |
N2 | C1 | N6 | H12 | 0.0° | 0.1° |
N2 | C1 | N6 | H13 | 120.0° | 180.0° |
S5 | C1 | N6 | H12 | 179.3° | 179.9° |
S5 | C1 | N6 | H13 | 60.7° | 0.1° |
C1 | N6 | H12 | H13 | 120.0° | 179.9° |
H1 | C10 | C11 | H2 | 0.5° | 0.1° |
H3 | C15 | H4 | H5 | 120.0° | 120.0° |
H3 | C15 | C14 | H6 | 61.5° | 60.1° |
H4 | C15 | C14 | H6 | 178.5° | 59.9° |
H5 | C15 | C14 | H6 | 58.5° | 179.9° |
H6 | C14 | C13 | H7 | 68.0° | 175.0° |
H6 | C14 | C13 | H8 | 173.7° | 65.0° |
H6 | C14 | C16 | H9 | 61.3° | 60.0° |
H6 | C14 | C16 | H10 | 58.7° | 180.0° |
H6 | C14 | C16 | H11 | 178.7° | 60.0° |
H9 | C16 | H10 | H11 | 120.0° | 120.0° |