JQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| C21 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | N3 | sing | 1.35Å | 1.40Å | |
| C2 | N1 | sing | 1.34Å | 1.41Å | |
| C11 | N1 | sing | 1.46Å | 1.46Å | |
| N3 | C4 | sing | 1.39Å | 1.37Å | |
| N1 | C6 | sing | 1.35Å | 1.39Å | |
| C4 | N9 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| N9 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.41Å | Aromatic |
| C8 | CA | sing | 1.46Å | 1.41Å | |
| N7 | C7 | sing | 1.46Å | 1.47Å | |
| CB | CA | doub | 1.35Å | 1.33Å | |
| CB | C1' | sing | 1.47Å | 1.46Å | |
| C2' | C1' | doub | 1.40Å | 1.37Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C9' | O3' | sing | 1.43Å | 1.43Å | |
| C1' | C6' | sing | 1.40Å | 1.41Å | Aromatic |
| O3' | C3' | sing | 1.36Å | 1.36Å | |
| C3' | C4' | doub | 1.39Å | 1.43Å | Aromatic |
| C6' | C5' | doub | 1.38Å | 1.41Å | Aromatic |
| C4' | C5' | sing | 1.39Å | 1.40Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.40Å | |
| O4' | C8' | sing | 1.43Å | 1.42Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| CA | H14 | sing | 1.08Å | 1.08Å | |
| CB | H15 | sing | 1.08Å | 1.08Å | |
| C6' | H16 | sing | 1.08Å | 1.08Å | |
| C5' | H17 | sing | 1.08Å | 1.08Å | |
| C8' | H18 | sing | 1.09Å | 1.10Å | |
| C8' | H19 | sing | 1.09Å | 1.10Å | |
| C8' | H20 | sing | 1.09Å | 1.10Å | |
| C2' | H21 | sing | 1.08Å | 1.08Å | |
| C9' | H22 | sing | 1.09Å | 1.10Å | |
| C9' | H23 | sing | 1.09Å | 1.10Å | |
| C9' | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | N3 | 113.7° | 109.5° |
| C22 | C21 | H4 | 108.4° | 109.5° |
| C22 | C21 | H5 | 108.4° | 109.5° |
| C21 | C22 | H6 | 109.5° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.5° |
| C12 | C11 | N1 | 112.4° | 109.5° |
| C11 | C12 | H1 | 109.5° | 109.5° |
| C11 | C12 | H2 | 109.5° | 109.4° |
| C11 | C12 | H3 | 109.4° | 109.5° |
| C12 | C11 | H12 | 108.7° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.4° |
| O2 | C2 | N3 | 118.6° | 119.1° |
| O2 | C2 | N1 | 122.0° | 119.2° |
| C21 | N3 | C2 | 117.9° | 120.0° |
| C21 | N3 | C4 | 124.0° | 119.9° |
| N3 | C21 | H4 | 108.4° | 109.5° |
| N3 | C21 | H5 | 108.4° | 109.4° |
| N3 | C2 | N1 | 119.4° | 121.7° |
| C2 | N3 | C4 | 118.1° | 120.1° |
| C2 | N1 | C11 | 117.3° | 119.5° |
| C2 | N1 | C6 | 124.8° | 121.0° |
| C11 | N1 | C6 | 117.8° | 119.5° |
| N1 | C11 | H12 | 108.8° | 109.5° |
| N1 | C11 | H13 | 108.7° | 109.5° |
| N3 | C4 | N9 | 126.0° | 133.6° |
| N3 | C4 | C5 | 121.1° | 118.8° |
| N1 | C6 | C5 | 112.0° | 119.3° |
| N1 | C6 | O6 | 124.0° | 120.3° |
| N9 | C4 | C5 | 113.0° | 107.7° |
| C4 | N9 | C8 | 103.9° | 109.9° |
| C4 | C5 | C6 | 124.6° | 119.1° |
| C4 | C5 | N7 | 105.4° | 106.6° |
| C5 | C6 | O6 | 124.0° | 120.4° |
| C6 | C5 | N7 | 130.0° | 134.3° |
| N9 | C8 | N7 | 112.2° | 109.2° |
| N9 | C8 | CA | 128.3° | 125.4° |
| C5 | N7 | C8 | 105.6° | 106.7° |
| C5 | N7 | C7 | 123.6° | 126.6° |
| N7 | C8 | CA | 119.5° | 125.4° |
| C8 | N7 | C7 | 130.8° | 126.7° |
| C8 | CA | CB | 123.1° | 120.0° |
| C8 | CA | H14 | 118.4° | 120.0° |
| N7 | C7 | H9 | 109.5° | 109.4° |
| N7 | C7 | H10 | 109.5° | 109.5° |
| N7 | C7 | H11 | 109.5° | 109.5° |
| CA | CB | C1' | 120.7° | 120.0° |
| CB | CA | H14 | 118.5° | 120.0° |
| CA | CB | H15 | 119.7° | 120.0° |
| CB | C1' | C2' | 115.0° | 120.1° |
| CB | C1' | C6' | 126.8° | 120.1° |
| C1' | CB | H15 | 119.6° | 120.0° |
| C1' | C2' | C3' | 120.0° | 119.8° |
| C2' | C1' | C6' | 118.2° | 119.8° |
| C1' | C2' | H21 | 120.0° | 120.1° |
| C2' | C3' | O3' | 119.1° | 120.0° |
| C2' | C3' | C4' | 123.5° | 120.0° |
| C3' | C2' | H21 | 120.0° | 120.1° |
| C9' | O3' | C3' | 116.6° | 117.0° |
| O3' | C9' | H22 | 109.5° | 109.5° |
| O3' | C9' | H23 | 109.5° | 109.5° |
| O3' | C9' | H24 | 109.5° | 109.5° |
| C1' | C6' | C5' | 122.5° | 120.0° |
| C1' | C6' | H16 | 118.8° | 120.0° |
| O3' | C3' | C4' | 117.3° | 120.0° |
| C3' | C4' | C5' | 116.0° | 120.2° |
| C3' | C4' | O4' | 116.6° | 119.9° |
| C6' | C5' | C4' | 119.8° | 120.2° |
| C5' | C6' | H16 | 118.8° | 120.0° |
| C6' | C5' | H17 | 120.1° | 119.9° |
| C5' | C4' | O4' | 127.5° | 119.9° |
| C4' | C5' | H17 | 120.1° | 119.9° |
| C4' | O4' | C8' | 123.4° | 117.0° |
| O4' | C8' | H18 | 109.5° | 109.5° |
| O4' | C8' | H19 | 109.5° | 109.5° |
| O4' | C8' | H20 | 109.4° | 109.4° |
| H1 | C12 | H2 | 109.4° | 109.4° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H6 | C22 | H8 | 109.4° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H18 | C8' | H19 | 109.5° | 109.5° |
| H18 | C8' | H20 | 109.5° | 109.4° |
| H19 | C8' | H20 | 109.4° | 109.5° |
| H22 | C9' | H23 | 109.5° | 109.5° |
| H22 | C9' | H24 | 109.5° | 109.5° |
| H23 | C9' | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | N3 | H4 | 120.6° | 120.1° |
| C22 | C21 | N3 | H5 | 120.6° | 120.0° |
| C22 | C21 | N3 | C2 | 58.8° | 90.0° |
| C22 | C21 | N3 | C4 | 121.4° | 90.0° |
| C22 | C21 | H4 | H5 | 118.1° | 120.0° |
| C21 | C22 | H6 | H7 | 120.0° | 120.0° |
| C21 | C22 | H6 | H8 | 120.0° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 120.0° |
| C12 | C11 | N1 | C2 | 73.7° | 89.8° |
| C12 | C11 | N1 | H12 | 120.4° | 120.1° |
| C12 | C11 | N1 | H13 | 120.4° | 119.9° |
| C12 | C11 | N1 | C6 | 107.7° | 90.0° |
| C11 | C12 | H1 | H2 | 120.0° | 119.9° |
| C11 | C12 | H1 | H3 | 120.0° | 120.1° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | H12 | H13 | 118.7° | 119.9° |
| O2 | C2 | N3 | C21 | 0.3° | 0.0° |
| O2 | C2 | N3 | N1 | 179.8° | 179.9° |
| O2 | C2 | N1 | C11 | 0.6° | 0.2° |
| O2 | C2 | N3 | C4 | 179.5° | 179.9° |
| O2 | C2 | N1 | C6 | 179.0° | 180.0° |
| C21 | N3 | C2 | C4 | 179.9° | 179.9° |
| C21 | N3 | C2 | N1 | 179.9° | 180.0° |
| C21 | N3 | C4 | N9 | 0.0° | 0.0° |
| C21 | N3 | C4 | C5 | 179.8° | 180.0° |
| N3 | C21 | H4 | H5 | 118.0° | 120.0° |
| N3 | C21 | C22 | H6 | 180.0° | 179.9° |
| N3 | C21 | C22 | H7 | 60.0° | 60.0° |
| N3 | C21 | C22 | H8 | 60.0° | 60.0° |
| N3 | C2 | N1 | C11 | 179.1° | 179.7° |
| N3 | C2 | N1 | C6 | 0.7° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C21 | H4 | 61.9° | 150.0° |
| C2 | N3 | C21 | H5 | 179.4° | 30.0° |
| C2 | N1 | C11 | C6 | 178.5° | 179.8° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.1° |
| C2 | N1 | C6 | O6 | 179.9° | 180.0° |
| C2 | N1 | C11 | H12 | 165.9° | 30.3° |
| C2 | N1 | C11 | H13 | 46.7° | 150.3° |
| C11 | N1 | C6 | C5 | 179.2° | 179.7° |
| C11 | N1 | C6 | O6 | 1.7° | 0.2° |
| N1 | C11 | C12 | H1 | 180.0° | 59.9° |
| N1 | C11 | C12 | H2 | 60.0° | 60.0° |
| N1 | C11 | C12 | H3 | 60.0° | 180.0° |
| N1 | C11 | H12 | H13 | 118.7° | 120.0° |
| N3 | C4 | N9 | C5 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | N9 | C8 | 179.7° | 179.9° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C4 | N3 | C21 | H4 | 118.0° | 30.1° |
| C4 | N3 | C21 | H5 | 0.7° | 150.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.1° |
| N1 | C6 | C5 | O6 | 179.1° | 179.9° |
| N1 | C6 | C5 | N7 | 179.4° | 180.0° |
| C6 | N1 | C11 | H12 | 12.7° | 150.0° |
| C6 | N1 | C11 | H13 | 131.8° | 30.0° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | N7 | 0.4° | 0.1° |
| C4 | N9 | C8 | CA | 178.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.7° | 180.0° |
| C4 | C5 | C6 | O6 | 179.5° | 180.0° |
| C5 | C4 | N9 | C8 | 0.5° | 0.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C4 | C5 | N7 | C7 | 180.0° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 179.9° |
| C6 | C5 | N7 | C7 | 0.2° | 0.0° |
| O6 | C6 | C5 | N7 | 0.2° | 0.0° |
| N9 | C8 | N7 | C5 | 0.2° | 0.1° |
| N9 | C8 | N7 | CA | 178.6° | 179.9° |
| N9 | C8 | N7 | C7 | 179.7° | 180.0° |
| N9 | C8 | CA | CB | 8.7° | 0.1° |
| N9 | C8 | CA | H14 | 171.2° | 180.0° |
| C5 | N7 | C8 | C7 | 179.9° | 180.0° |
| C5 | N7 | C8 | CA | 178.8° | 180.0° |
| C5 | N7 | C7 | H9 | 180.0° | 90.0° |
| C5 | N7 | C7 | H10 | 60.0° | 30.0° |
| C5 | N7 | C7 | H11 | 60.0° | 150.0° |
| N7 | C8 | CA | CB | 172.9° | 180.0° |
| C8 | N7 | C7 | H9 | 0.1° | 90.0° |
| C8 | N7 | C7 | H10 | 120.1° | 150.0° |
| C8 | N7 | C7 | H11 | 119.8° | 29.9° |
| N7 | C8 | CA | H14 | 7.1° | 0.1° |
| CA | C8 | N7 | C7 | 1.1° | 0.0° |
| C8 | CA | CB | H14 | 180.0° | 179.9° |
| C8 | CA | CB | C1' | 179.2° | 180.0° |
| C8 | CA | CB | H15 | 0.7° | 0.1° |
| N7 | C7 | H9 | H10 | 120.0° | 120.1° |
| N7 | C7 | H9 | H11 | 120.0° | 120.0° |
| N7 | C7 | H10 | H11 | 120.0° | 120.0° |
| CA | CB | C1' | H15 | 180.0° | 179.9° |
| CA | CB | C1' | C2' | 179.5° | 179.8° |
| CA | CB | C1' | C6' | 0.2° | 0.0° |
| CB | C1' | C2' | C6' | 179.3° | 179.7° |
| CB | C1' | C2' | C3' | 180.0° | 179.8° |
| CB | C1' | C6' | C5' | 179.8° | 180.0° |
| C1' | CB | CA | H14 | 0.7° | 0.1° |
| CB | C1' | C6' | H16 | 0.2° | 0.1° |
| CB | C1' | C2' | H21 | 0.0° | 0.0° |
| C1' | C2' | C3' | H21 | 180.0° | 179.8° |
| C1' | C2' | C3' | O3' | 179.8° | 179.7° |
| C1' | C2' | C3' | C4' | 0.4° | 0.5° |
| C2' | C1' | C6' | C5' | 0.5° | 0.2° |
| C2' | C1' | CB | H15 | 0.5° | 0.3° |
| C2' | C1' | C6' | H16 | 179.4° | 179.8° |
| C2' | C3' | O3' | C9' | 41.0° | 0.2° |
| C3' | C2' | C1' | C6' | 0.7° | 0.5° |
| C2' | C3' | O3' | C4' | 179.8° | 179.8° |
| C2' | C3' | C4' | C5' | 0.1° | 0.2° |
| C2' | C3' | C4' | O4' | 179.8° | 179.8° |
| C9' | O3' | C3' | C4' | 138.8° | 180.0° |
| O3' | C9' | H22 | H23 | 120.0° | 120.0° |
| O3' | C9' | H22 | H24 | 120.0° | 120.0° |
| O3' | C9' | H23 | H24 | 120.0° | 120.0° |
| C1' | C6' | C5' | H16 | 180.0° | 180.0° |
| C1' | C6' | C5' | C4' | 0.1° | 0.0° |
| C6' | C1' | CB | H15 | 179.8° | 180.0° |
| C1' | C6' | C5' | H17 | 179.9° | 180.0° |
| C6' | C1' | C2' | H21 | 179.3° | 179.7° |
| O3' | C3' | C4' | C5' | 179.7° | 180.0° |
| O3' | C3' | C4' | O4' | 0.5° | 0.0° |
| O3' | C3' | C2' | H21 | 0.2° | 0.1° |
| C3' | O3' | C9' | H22 | 180.0° | 60.0° |
| C3' | O3' | C9' | H23 | 60.0° | 179.9° |
| C3' | O3' | C9' | H24 | 60.0° | 60.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.1° |
| C3' | C4' | C5' | O4' | 179.8° | 180.0° |
| C3' | C4' | O4' | C8' | 166.1° | 179.9° |
| C3' | C4' | C5' | H17 | 179.8° | 180.0° |
| C4' | C3' | C2' | H21 | 179.6° | 179.7° |
| C6' | C5' | C4' | H17 | 180.0° | 179.9° |
| C6' | C5' | C4' | O4' | 179.6° | 180.0° |
| C5' | C4' | O4' | C8' | 13.7° | 0.0° |
| C4' | C5' | C6' | H16 | 179.9° | 179.9° |
| O4' | C4' | C5' | H17 | 0.4° | 0.1° |
| C4' | O4' | C8' | H18 | 180.0° | 60.1° |
| C4' | O4' | C8' | H19 | 60.0° | 60.0° |
| C4' | O4' | C8' | H20 | 60.0° | 180.0° |
| O4' | C8' | H18 | H19 | 120.0° | 120.1° |
| O4' | C8' | H18 | H20 | 120.0° | 119.9° |
| O4' | C8' | H19 | H20 | 120.0° | 120.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H1 | C12 | C11 | H12 | 59.5° | 180.0° |
| H1 | C12 | C11 | H13 | 59.6° | 60.1° |
| H2 | C12 | C11 | H12 | 60.4° | 60.1° |
| H2 | C12 | C11 | H13 | 179.5° | 180.0° |
| H3 | C12 | C11 | H12 | 179.6° | 59.9° |
| H3 | C12 | C11 | H13 | 60.4° | 60.0° |
| H4 | C21 | C22 | H6 | 59.3° | 60.0° |
| H4 | C21 | C22 | H7 | 60.7° | 180.0° |
| H4 | C21 | C22 | H8 | 179.3° | 60.0° |
| H5 | C21 | C22 | H6 | 59.4° | 60.0° |
| H5 | C21 | C22 | H7 | 179.4° | 60.0° |
| H5 | C21 | C22 | H8 | 60.6° | 180.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H14 | CA | CB | H15 | 179.3° | NaN° |
| H16 | C6' | C5' | H17 | 0.1° | 0.0° |
| H18 | C8' | H19 | H20 | 120.0° | 120.0° |
| H22 | C9' | H23 | H24 | 120.0° | 120.0° |
