88P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C8 | sing | 1.51Å | 1.47Å | |
O14 | C5 | doub | 1.21Å | 1.22Å | |
C8 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
C8 | N13 | sing | 1.35Å | 1.37Å | Aromatic |
C5 | C4 | sing | 1.47Å | 1.43Å | |
C5 | C6 | sing | 1.52Å | 1.51Å | |
C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
N13 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
C6 | C1 | sing | 1.53Å | 1.53Å | |
C3 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.51Å | 1.49Å | |
C7 | C9 | sing | 1.47Å | 1.44Å | |
O16 | C9 | doub | 1.22Å | 1.23Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C9 | O15 | sing | 1.35Å | 1.37Å | |
O15 | C10 | sing | 1.45Å | 1.43Å | |
C10 | C11 | sing | 1.53Å | 1.51Å | |
C6 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
N13 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C8 | C4 | 131.4° | 126.0° |
C12 | C8 | N13 | 122.6° | 126.0° |
C8 | C12 | H9 | 109.5° | 109.5° |
C8 | C12 | H10 | 109.5° | 109.5° |
C8 | C12 | H11 | 109.5° | 109.5° |
O14 | C5 | C4 | 124.1° | 122.5° |
O14 | C5 | C6 | 121.7° | 122.5° |
C4 | C8 | N13 | 106.0° | 108.0° |
C8 | C4 | C5 | 127.3° | 131.4° |
C8 | C4 | C3 | 108.2° | 107.5° |
C8 | N13 | C7 | 112.4° | 109.4° |
C8 | N13 | H15 | 123.8° | 125.3° |
C4 | C5 | C6 | 114.2° | 115.0° |
C5 | C4 | C3 | 124.5° | 121.1° |
C5 | C6 | C1 | 110.1° | 108.7° |
C5 | C6 | H1 | 109.4° | 109.6° |
C5 | C6 | H2 | 109.3° | 109.6° |
C4 | C3 | C7 | 107.9° | 106.8° |
C4 | C3 | C2 | 121.2° | 122.9° |
N13 | C7 | C3 | 105.5° | 108.3° |
N13 | C7 | C9 | 121.2° | 125.9° |
C7 | N13 | H15 | 123.8° | 125.3° |
C6 | C1 | C2 | 113.2° | 110.8° |
C1 | C6 | H1 | 109.3° | 109.6° |
C1 | C6 | H2 | 109.3° | 109.5° |
C6 | C1 | H7 | 108.5° | 109.1° |
C6 | C1 | H8 | 108.5° | 109.2° |
C7 | C3 | C2 | 131.0° | 130.3° |
C3 | C7 | C9 | 133.3° | 125.9° |
C3 | C2 | C1 | 110.4° | 109.1° |
C3 | C2 | H5 | 109.2° | 109.5° |
C3 | C2 | H6 | 109.2° | 109.6° |
C7 | C9 | O16 | 123.3° | 120.0° |
C7 | C9 | O15 | 112.5° | 120.0° |
O16 | C9 | O15 | 124.1° | 119.9° |
C1 | C2 | H5 | 109.2° | 109.5° |
C1 | C2 | H6 | 109.2° | 109.5° |
C2 | C1 | H7 | 108.5° | 109.2° |
C2 | C1 | H8 | 108.6° | 109.2° |
C9 | O15 | C10 | 113.1° | 117.0° |
O15 | C10 | C11 | 109.1° | 109.4° |
O15 | C10 | H3 | 109.6° | 109.4° |
O15 | C10 | H4 | 109.6° | 109.5° |
C11 | C10 | H3 | 109.6° | 109.5° |
C11 | C10 | H4 | 109.5° | 109.5° |
C10 | C11 | H12 | 109.5° | 109.4° |
C10 | C11 | H13 | 109.5° | 109.5° |
C10 | C11 | H14 | 109.5° | 109.5° |
H1 | C6 | H2 | 109.4° | 109.7° |
H3 | C10 | H4 | 109.5° | 109.5° |
H5 | C2 | H6 | 109.5° | 109.6° |
H7 | C1 | H8 | 109.4° | 109.2° |
H9 | C12 | H10 | 109.5° | 109.5° |
H9 | C12 | H11 | 109.4° | 109.5° |
H10 | C12 | H11 | 109.5° | 109.4° |
H12 | C11 | H13 | 109.5° | 109.5° |
H12 | C11 | H14 | 109.5° | 109.4° |
H13 | C11 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C8 | C4 | N13 | 179.7° | 179.9° |
C12 | C8 | C4 | C5 | 0.2° | 0.5° |
C12 | C8 | C4 | C3 | 180.0° | 179.8° |
C12 | C8 | N13 | C7 | 180.0° | 179.8° |
C8 | C12 | H9 | H10 | 120.0° | 120.0° |
C8 | C12 | H9 | H11 | 120.0° | 120.0° |
C8 | C12 | H10 | H11 | 120.0° | 120.0° |
C12 | C8 | N13 | H15 | 0.0° | 0.1° |
O14 | C5 | C4 | C8 | 12.4° | 11.9° |
O14 | C5 | C4 | C6 | 179.6° | 180.0° |
O14 | C5 | C4 | C3 | 167.7° | 168.4° |
O14 | C5 | C6 | C1 | 138.9° | 136.7° |
O14 | C5 | C6 | H1 | 18.8° | 16.9° |
O14 | C5 | C6 | H2 | 101.0° | 103.6° |
C8 | C4 | C5 | C3 | 179.8° | 179.7° |
C8 | C4 | C5 | C6 | 167.9° | 168.0° |
C4 | C8 | N13 | C7 | 0.3° | 0.1° |
C8 | C4 | C3 | C7 | 0.3° | 0.1° |
C8 | C4 | C3 | C2 | 179.5° | 179.8° |
C4 | C8 | C12 | H9 | 90.2° | 89.9° |
C4 | C8 | C12 | H10 | 149.8° | 150.0° |
C4 | C8 | C12 | H11 | 29.8° | 30.1° |
C4 | C8 | N13 | H15 | 179.7° | 180.0° |
N13 | C8 | C4 | C5 | 179.5° | 179.6° |
N13 | C8 | C4 | C3 | 0.3° | 0.1° |
C8 | N13 | C7 | H15 | 180.0° | 179.9° |
C8 | N13 | C7 | C3 | 0.1° | 0.1° |
C8 | N13 | C7 | C9 | 178.0° | 179.9° |
N13 | C8 | C12 | H9 | 90.2° | 90.0° |
N13 | C8 | C12 | H10 | 29.9° | 30.1° |
N13 | C8 | C12 | H11 | 149.9° | 150.0° |
C4 | C5 | C6 | C1 | 40.7° | 43.3° |
C5 | C4 | C3 | C7 | 179.5° | 179.7° |
C5 | C4 | C3 | C2 | 0.6° | 0.5° |
C4 | C5 | C6 | H1 | 160.8° | 163.1° |
C4 | C5 | C6 | H2 | 79.4° | 76.4° |
C6 | C5 | C4 | C3 | 11.9° | 11.6° |
C5 | C6 | C1 | H1 | 120.1° | 119.8° |
C5 | C6 | C1 | H2 | 120.1° | 119.8° |
C5 | C6 | C1 | C2 | 60.4° | 65.7° |
C5 | C6 | H1 | H2 | 119.8° | 120.5° |
C5 | C6 | C1 | H7 | 60.1° | 54.6° |
C5 | C6 | C1 | H8 | 179.0° | 173.9° |
C4 | C3 | C7 | N13 | 0.1° | 0.0° |
C4 | C3 | C7 | C2 | 179.8° | 179.8° |
C4 | C3 | C7 | C9 | 177.9° | 179.9° |
C4 | C3 | C2 | C1 | 16.9° | 20.1° |
C4 | C3 | C2 | H5 | 103.3° | 99.8° |
C4 | C3 | C2 | H6 | 137.0° | 139.9° |
N13 | C7 | C3 | C9 | 177.8° | 179.8° |
N13 | C7 | C3 | C2 | 179.7° | 179.8° |
N13 | C7 | C9 | O16 | 1.8° | 179.8° |
N13 | C7 | C9 | O15 | 175.7° | 0.2° |
C6 | C1 | C2 | C3 | 47.2° | 52.8° |
C6 | C1 | C2 | H7 | 120.6° | 120.3° |
C6 | C1 | C2 | H8 | 120.6° | 120.3° |
C1 | C6 | H1 | H2 | 119.7° | 120.3° |
C6 | C1 | C2 | H5 | 72.9° | 67.1° |
C6 | C1 | C2 | H6 | 167.3° | 172.6° |
C6 | C1 | H7 | H8 | 118.3° | 119.2° |
C3 | C7 | C9 | O16 | 179.3° | 0.0° |
C7 | C3 | C2 | C1 | 162.9° | 159.7° |
C3 | C7 | C9 | O15 | 1.8° | 180.0° |
C7 | C3 | C2 | H5 | 77.0° | 80.4° |
C7 | C3 | C2 | H6 | 42.8° | 39.9° |
C3 | C7 | N13 | H15 | 179.9° | 180.0° |
C2 | C3 | C7 | C9 | 1.9° | 0.3° |
C3 | C2 | C1 | H5 | 120.1° | 119.9° |
C3 | C2 | C1 | H6 | 120.1° | 119.9° |
C3 | C2 | H5 | H6 | 119.6° | 120.2° |
C3 | C2 | C1 | H7 | 73.4° | 67.5° |
C3 | C2 | C1 | H8 | 167.8° | 173.1° |
C7 | C9 | O16 | O15 | 177.2° | 179.9° |
C7 | C9 | O15 | C10 | 170.9° | 180.0° |
C9 | C7 | N13 | H15 | 2.0° | 0.2° |
O16 | C9 | O15 | C10 | 11.6° | 0.1° |
C2 | C1 | C6 | H1 | 179.5° | 174.4° |
C2 | C1 | C6 | H2 | 59.7° | 54.0° |
C1 | C2 | H5 | H6 | 119.6° | 120.1° |
C2 | C1 | H7 | H8 | 118.3° | 119.4° |
C9 | O15 | C10 | C11 | 135.3° | 180.0° |
C9 | O15 | C10 | H3 | 104.7° | 60.1° |
C9 | O15 | C10 | H4 | 15.4° | 60.0° |
O15 | C10 | C11 | H3 | 120.0° | 119.9° |
O15 | C10 | C11 | H4 | 119.9° | 120.1° |
O15 | C10 | H3 | H4 | 120.2° | 120.1° |
O15 | C10 | C11 | H12 | 180.0° | 180.0° |
O15 | C10 | C11 | H13 | 60.0° | 60.0° |
O15 | C10 | C11 | H14 | 60.0° | 60.1° |
C11 | C10 | H3 | H4 | 120.1° | 120.0° |
C10 | C11 | H12 | H13 | 120.0° | 120.0° |
C10 | C11 | H12 | H14 | 120.0° | 119.9° |
C10 | C11 | H13 | H14 | 120.0° | 120.0° |
H1 | C6 | C1 | H7 | 60.0° | 65.2° |
H1 | C6 | C1 | H8 | 58.9° | 54.1° |
H2 | C6 | C1 | H7 | 179.8° | 174.4° |
H2 | C6 | C1 | H8 | 60.9° | 66.4° |
H3 | C10 | C11 | H12 | 60.0° | 60.1° |
H3 | C10 | C11 | H13 | 179.9° | 59.9° |
H3 | C10 | C11 | H14 | 60.0° | 180.0° |
H4 | C10 | C11 | H12 | 60.1° | 60.0° |
H4 | C10 | C11 | H13 | 60.0° | 180.0° |
H4 | C10 | C11 | H14 | 179.9° | 60.0° |
H5 | C2 | C1 | H7 | 166.5° | 172.6° |
H5 | C2 | C1 | H8 | 47.6° | 53.2° |
H6 | C2 | C1 | H7 | 46.8° | 52.4° |
H6 | C2 | C1 | H8 | 72.1° | 67.0° |
H9 | C12 | H10 | H11 | 119.9° | 120.0° |
H12 | C11 | H13 | H14 | 120.0° | 120.0° |