9K9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C2 | doub | 1.22Å | 1.23Å | |
N3 | C | sing | 1.35Å | 1.35Å | Aromatic |
N3 | C4 | doub | 1.30Å | 1.36Å | Aromatic |
C2 | C | sing | 1.47Å | 1.48Å | |
C2 | N1 | sing | 1.34Å | 1.33Å | |
C | C1 | doub | 1.39Å | 1.48Å | Aromatic |
N1 | C3 | doub | 1.32Å | 1.34Å | |
C4 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
C1 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
C1 | N | sing | 1.37Å | 1.35Å | |
N2 | C5 | sing | 1.46Å | 1.49Å | |
C3 | N | sing | 1.36Å | 1.37Å | |
C3 | N4 | sing | 1.37Å | 1.35Å | |
O1 | C5 | sing | 1.44Å | 1.45Å | |
O1 | C8 | sing | 1.44Å | 1.44Å | |
C5 | C6 | sing | 1.54Å | 1.52Å | |
O2 | C9 | sing | 1.43Å | 1.45Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
C8 | C7 | sing | 1.55Å | 1.52Å | |
C6 | O3 | sing | 1.45Å | 1.40Å | |
C6 | C7 | sing | 1.55Å | 1.51Å | |
O3 | P | sing | 1.63Å | 1.57Å | |
C7 | O4 | sing | 1.43Å | 1.41Å | |
O4 | P | sing | 1.63Å | 1.58Å | |
P | O5 | doub | 1.48Å | 1.49Å | |
P | O6 | sing | 1.61Å | 1.50Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
N4 | H2 | sing | 0.97Å | 1.00Å | |
N4 | H3 | sing | 0.97Å | 1.00Å | |
N | H4 | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
O2 | H10 | sing | 0.97Å | 0.95Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C2 | C | 121.7° | 120.7° |
O | C2 | N1 | 119.3° | 120.8° |
C | N3 | C4 | 105.2° | 109.2° |
N3 | C | C2 | 136.5° | 134.5° |
N3 | C | C1 | 108.0° | 107.4° |
N3 | C4 | N2 | 113.0° | 109.5° |
N3 | C4 | H1 | 123.5° | 125.2° |
C | C2 | N1 | 119.1° | 118.6° |
C2 | C | C1 | 115.5° | 118.1° |
C2 | N1 | C3 | 122.5° | 121.4° |
C | C1 | N2 | 106.2° | 106.4° |
C | C1 | N | 120.1° | 118.9° |
N1 | C3 | N | 123.0° | 122.5° |
N1 | C3 | N4 | 116.9° | 118.8° |
C4 | N2 | C1 | 107.6° | 107.5° |
C4 | N2 | C5 | 128.4° | 126.3° |
N2 | C4 | H1 | 123.5° | 125.2° |
N2 | C1 | N | 133.6° | 134.7° |
C1 | N2 | C5 | 124.0° | 126.3° |
C1 | N | C3 | 119.8° | 120.6° |
C1 | N | H4 | 120.1° | 119.7° |
N2 | C5 | O1 | 110.7° | 109.9° |
N2 | C5 | C6 | 111.2° | 109.9° |
N2 | C5 | H5 | 109.7° | 109.9° |
N | C3 | N4 | 120.2° | 118.7° |
C3 | N | H4 | 120.1° | 119.7° |
C3 | N4 | H2 | 120.0° | 120.0° |
C3 | N4 | H3 | 120.0° | 120.0° |
C5 | O1 | C8 | 110.5° | 107.0° |
O1 | C5 | C6 | 105.7° | 107.3° |
O1 | C5 | H5 | 110.3° | 110.0° |
O1 | C8 | C9 | 109.9° | 110.6° |
O1 | C8 | C7 | 105.5° | 103.5° |
O1 | C8 | H7 | 110.9° | 110.7° |
C5 | C6 | O3 | 113.7° | 107.7° |
C5 | C6 | C7 | 106.4° | 104.0° |
C6 | C5 | H5 | 109.2° | 109.9° |
C5 | C6 | H6 | 109.2° | 112.3° |
O2 | C9 | C8 | 109.8° | 109.4° |
O2 | C9 | H8 | 109.4° | 109.5° |
O2 | C9 | H9 | 109.4° | 109.5° |
C9 | O2 | H10 | 109.5° | 114.0° |
C9 | C8 | C7 | 111.0° | 110.6° |
C9 | C8 | H7 | 109.7° | 110.7° |
C8 | C9 | H8 | 109.4° | 109.4° |
C8 | C9 | H9 | 109.4° | 109.5° |
C8 | C7 | C6 | 106.4° | 102.3° |
C8 | C7 | O4 | 113.8° | 109.8° |
C7 | C8 | H7 | 109.7° | 110.6° |
C8 | C7 | H11 | 108.5° | 111.3° |
O3 | C6 | C7 | 107.2° | 107.3° |
C6 | O3 | P | 112.9° | 101.8° |
O3 | C6 | H6 | 111.0° | 112.2° |
C6 | C7 | O4 | 109.3° | 110.3° |
C7 | C6 | H6 | 109.3° | 112.8° |
C6 | C7 | H11 | 108.6° | 111.2° |
O3 | P | O4 | 99.1° | 102.2° |
O3 | P | O5 | 114.2° | 110.9° |
O3 | P | O6 | 109.5° | 110.9° |
C7 | O4 | P | 111.0° | 105.0° |
O4 | C7 | H11 | 110.1° | 111.6° |
O4 | P | O5 | 105.6° | 110.9° |
O4 | P | O6 | 112.2° | 110.9° |
O5 | P | O6 | 115.1° | 110.8° |
P | O6 | H12 | 109.5° | 114.0° |
H2 | N4 | H3 | 120.0° | 120.0° |
H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C2 | C | N3 | 0.7° | 0.0° |
O | C2 | C | N1 | 178.6° | 179.7° |
O | C2 | C | C1 | 178.4° | 180.0° |
O | C2 | N1 | C3 | 179.5° | 180.0° |
N3 | C | C2 | C1 | 179.1° | 180.0° |
N3 | C | C2 | N1 | 179.3° | 179.7° |
C | N3 | C4 | N2 | 1.3° | 0.1° |
N3 | C | C1 | N2 | 0.3° | 0.0° |
N3 | C | C1 | N | 179.3° | 180.0° |
C | N3 | C4 | H1 | 178.7° | 179.9° |
C4 | N3 | C | C2 | 179.9° | 179.9° |
C4 | N3 | C | C1 | 1.0° | 0.1° |
N3 | C4 | N2 | H1 | 180.0° | 179.9° |
N3 | C4 | N2 | C1 | 1.2° | 0.0° |
N3 | C4 | N2 | C5 | 179.2° | 180.0° |
C | C2 | N1 | C3 | 0.9° | 0.3° |
C2 | C | C1 | N2 | 179.7° | 180.0° |
C2 | C | C1 | N | 1.4° | 0.0° |
N1 | C2 | C | C1 | 0.2° | 0.3° |
C2 | N1 | C3 | N | 0.8° | 0.1° |
C2 | N1 | C3 | N4 | 178.6° | 180.0° |
C | C1 | N2 | C4 | 0.5° | 0.0° |
C | C1 | N2 | N | 178.8° | 180.0° |
C | C1 | N2 | C5 | 179.9° | 180.0° |
C | C1 | N | C3 | 1.5° | 0.2° |
C | C1 | N | H4 | 178.5° | 180.0° |
N1 | C3 | N | C1 | 0.5° | 0.2° |
N1 | C3 | N | N4 | 179.4° | 180.0° |
N1 | C3 | N4 | H2 | 0.0° | 0.0° |
N1 | C3 | N4 | H3 | 180.0° | 179.9° |
N1 | C3 | N | H4 | 179.5° | 180.0° |
C4 | N2 | C1 | C5 | 179.6° | 180.0° |
C4 | N2 | C1 | N | 178.3° | 180.0° |
C4 | N2 | C5 | O1 | 122.0° | 22.9° |
C4 | N2 | C5 | C6 | 120.8° | 94.9° |
C4 | N2 | C5 | H5 | 0.1° | 144.1° |
N2 | C1 | N | C3 | 179.9° | 179.8° |
C1 | N2 | C5 | O1 | 58.5° | 157.1° |
C1 | N2 | C5 | C6 | 58.7° | 85.0° |
C1 | N2 | C4 | H1 | 178.8° | 179.9° |
N2 | C1 | N | H4 | 0.1° | 0.0° |
C1 | N2 | C5 | H5 | 179.7° | 36.0° |
N | C1 | N2 | C5 | 1.3° | 0.0° |
C1 | N | C3 | H4 | 180.0° | 179.8° |
C1 | N | C3 | N4 | 179.8° | 179.7° |
N2 | C5 | O1 | C6 | 120.5° | 119.4° |
N2 | C5 | O1 | H5 | 121.5° | 121.1° |
N2 | C5 | O1 | C8 | 141.6° | 145.9° |
N2 | C5 | C6 | H5 | 121.2° | 121.0° |
N2 | C5 | C6 | O3 | 113.6° | 124.8° |
N2 | C5 | C6 | C7 | 128.8° | 121.5° |
C5 | N2 | C4 | H1 | 0.7° | 0.1° |
N2 | C5 | C6 | H6 | 10.9° | 0.8° |
N | C3 | N4 | H2 | 179.4° | 179.9° |
N | C3 | N4 | H3 | 0.6° | 0.0° |
C3 | N4 | H2 | H3 | 180.0° | 179.9° |
N4 | C3 | N | H4 | 0.2° | 0.0° |
O1 | C5 | C6 | H5 | 118.7° | 119.6° |
C5 | O1 | C8 | C9 | 144.4° | 158.4° |
C5 | O1 | C8 | C7 | 24.6° | 40.0° |
O1 | C5 | C6 | O3 | 126.3° | 115.7° |
O1 | C5 | C6 | C7 | 8.6° | 2.1° |
O1 | C5 | C6 | H6 | 109.3° | 120.2° |
C5 | O1 | C8 | H7 | 94.1° | 78.6° |
C8 | O1 | C5 | C6 | 21.0° | 26.5° |
O1 | C8 | C9 | O2 | 54.2° | 66.5° |
O1 | C8 | C9 | C7 | 116.3° | 114.0° |
O1 | C8 | C9 | H7 | 122.2° | 123.1° |
O1 | C8 | C7 | H7 | 119.5° | 118.6° |
O1 | C8 | C7 | C6 | 18.1° | 37.0° |
O1 | C8 | C7 | O4 | 138.5° | 154.1° |
C8 | O1 | C5 | H5 | 96.9° | 93.0° |
O1 | C8 | C9 | H8 | 174.3° | 173.5° |
O1 | C8 | C9 | H9 | 65.8° | 53.5° |
O1 | C8 | C7 | H11 | 98.6° | 81.9° |
C5 | C6 | C7 | C8 | 5.7° | 20.8° |
C5 | C6 | O3 | C7 | 117.2° | 111.4° |
C5 | C6 | O3 | H6 | 123.5° | 124.1° |
C5 | C6 | C7 | H6 | 117.8° | 121.9° |
C5 | C6 | O3 | P | 124.1° | 146.7° |
C5 | C6 | C7 | O4 | 129.0° | 137.6° |
C5 | C6 | C7 | H11 | 110.9° | 98.1° |
O2 | C9 | C8 | H8 | 120.0° | 120.0° |
O2 | C9 | C8 | H9 | 120.0° | 120.0° |
O2 | C9 | C8 | C7 | 62.1° | 179.5° |
O2 | C9 | C8 | H7 | 176.4° | 56.6° |
O2 | C9 | H8 | H9 | 119.8° | 120.1° |
C9 | C8 | C7 | H7 | 121.4° | 123.0° |
C9 | C8 | C7 | C6 | 137.1° | 155.4° |
C9 | C8 | C7 | O4 | 102.5° | 87.5° |
C8 | C9 | H8 | H9 | 119.9° | 120.0° |
C8 | C9 | O2 | H10 | 180.0° | 180.0° |
C9 | C8 | C7 | H11 | 20.4° | 36.5° |
C8 | C7 | C6 | O3 | 116.2° | 93.1° |
C8 | C7 | C6 | O4 | 123.3° | 116.7° |
C8 | C7 | C6 | H11 | 116.7° | 118.9° |
C8 | C7 | O4 | H11 | 122.1° | 123.8° |
C8 | C7 | O4 | P | 114.2° | 112.4° |
C8 | C7 | C6 | H6 | 123.5° | 142.8° |
C7 | C8 | C9 | H8 | 57.9° | 59.5° |
C7 | C8 | C9 | H9 | 177.8° | 60.5° |
O3 | C6 | C7 | H6 | 120.3° | 124.1° |
O3 | C6 | C7 | O4 | 7.1° | 23.6° |
C6 | O3 | P | O4 | 4.0° | 34.4° |
C6 | O3 | P | O5 | 115.8° | 152.7° |
C6 | O3 | P | O6 | 113.6° | 83.8° |
O3 | C6 | C5 | H5 | 7.6° | 3.9° |
O3 | C6 | C7 | H11 | 127.2° | 148.0° |
C7 | C6 | O3 | P | 6.9° | 35.3° |
C6 | C7 | O4 | H11 | 119.2° | 124.2° |
C6 | C7 | O4 | P | 4.6° | 0.4° |
C7 | C6 | C5 | H5 | 110.1° | 117.5° |
C6 | C7 | C8 | H7 | 101.5° | 81.6° |
O3 | P | O4 | C7 | 0.6° | 20.8° |
O3 | P | O4 | O5 | 118.4° | 118.2° |
O3 | P | O4 | O6 | 115.5° | 118.2° |
O3 | P | O5 | O6 | 127.8° | 123.6° |
P | O3 | C6 | H6 | 112.4° | 89.2° |
O3 | P | O6 | H12 | 130.2° | 180.0° |
C7 | O4 | P | O5 | 117.8° | 139.0° |
C7 | O4 | P | O6 | 116.1° | 97.4° |
O4 | C7 | C6 | H6 | 113.3° | 100.5° |
O4 | C7 | C8 | H7 | 18.9° | 35.5° |
O4 | P | O5 | O6 | 124.3° | 123.6° |
P | O4 | C7 | H11 | 123.8° | 123.8° |
O4 | P | O6 | H12 | 120.8° | 67.2° |
O5 | P | O6 | H12 | 0.0° | 56.5° |
H5 | C5 | C6 | H6 | 132.1° | 120.2° |
H6 | C6 | C7 | H11 | 6.8° | 23.8° |
H7 | C8 | C9 | H8 | 63.5° | 63.4° |
H7 | C8 | C9 | H9 | 56.4° | 176.6° |
H7 | C8 | C7 | H11 | 141.8° | 159.5° |
H8 | C9 | O2 | H10 | 59.9° | 60.1° |
H9 | C9 | O2 | H10 | 59.9° | 60.0° |