JYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAN | doub | 1.21Å | 1.23Å | |
| CAN | SAM | sing | 1.71Å | 1.75Å | |
| CAN | CAA | sing | 1.51Å | 1.53Å | |
| SAM | CAH | sing | 1.81Å | 1.83Å | |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| CAH | CAF | sing | 1.53Å | 1.53Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.53Å | 1.53Å | |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | CAI | sing | 1.46Å | 1.48Å | |
| CAG | CAI | sing | 1.53Å | 1.53Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.09Å | 1.10Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAN | SAM | 119.7° | 120.0° |
| OAC | CAN | CAA | 120.8° | 120.0° |
| SAM | CAN | CAA | 119.5° | 120.0° |
| CAN | SAM | CAH | 100.6° | 100.0° |
| CAN | CAA | H5 | 109.5° | 109.4° |
| CAN | CAA | H6 | 109.5° | 109.5° |
| CAN | CAA | H7 | 109.4° | 109.5° |
| SAM | CAH | CAF | 112.2° | 109.5° |
| SAM | CAH | H12 | 108.8° | 109.4° |
| SAM | CAH | H13 | 108.8° | 109.5° |
| N6 | C6 | N1 | 120.6° | 120.8° |
| N6 | C6 | C5 | 120.4° | 120.8° |
| C6 | N6 | H3 | 109.5° | 120.0° |
| C6 | N6 | H4 | 109.5° | 120.0° |
| CAH | CAF | CAG | 112.2° | 109.5° |
| CAH | CAF | H8 | 108.8° | 109.5° |
| CAH | CAF | H9 | 108.8° | 109.5° |
| CAF | CAH | H12 | 108.8° | 109.5° |
| CAF | CAH | H13 | 108.8° | 109.5° |
| N1 | C6 | C5 | 119.0° | 118.4° |
| C6 | N1 | C2 | 120.8° | 121.2° |
| C6 | C5 | N7 | 133.1° | 134.7° |
| C6 | C5 | C4 | 118.8° | 118.2° |
| CAF | CAG | CAI | 109.8° | 109.5° |
| CAG | CAF | H8 | 108.8° | 109.5° |
| CAG | CAF | H9 | 108.8° | 109.4° |
| CAF | CAG | H10 | 109.4° | 109.4° |
| CAF | CAG | H11 | 109.4° | 109.5° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| N1 | C2 | H2 | 119.1° | 118.7° |
| C5 | N7 | C8 | 108.2° | 109.4° |
| N7 | C5 | C4 | 108.1° | 107.1° |
| N7 | C8 | N9 | 108.3° | 110.0° |
| N7 | C8 | H1 | 125.9° | 125.0° |
| C5 | C4 | N3 | 119.2° | 119.1° |
| C5 | C4 | N9 | 105.8° | 106.0° |
| C2 | N3 | C4 | 120.5° | 120.7° |
| N3 | C2 | H2 | 119.1° | 118.8° |
| C8 | N9 | C4 | 109.6° | 107.4° |
| C8 | N9 | CAI | 122.9° | 126.3° |
| N9 | C8 | H1 | 125.9° | 125.0° |
| N3 | C4 | N9 | 134.9° | 134.9° |
| C4 | N9 | CAI | 127.4° | 126.2° |
| N9 | CAI | CAG | 113.4° | 109.5° |
| N9 | CAI | H14 | 108.4° | 109.5° |
| N9 | CAI | H15 | 108.5° | 109.5° |
| CAI | CAG | H10 | 109.4° | 109.5° |
| CAI | CAG | H11 | 109.4° | 109.5° |
| CAG | CAI | H14 | 108.5° | 109.4° |
| CAG | CAI | H15 | 108.5° | 109.5° |
| H3 | N6 | H4 | 109.5° | 120.0° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H8 | CAF | H9 | 109.5° | 109.4° |
| H10 | CAG | H11 | 109.4° | 109.4° |
| H12 | CAH | H13 | 109.5° | 109.4° |
| H14 | CAI | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAN | SAM | CAA | 179.2° | 180.0° |
| OAC | CAN | SAM | CAH | 121.4° | 0.1° |
| OAC | CAN | CAA | H5 | 0.0° | 180.0° |
| OAC | CAN | CAA | H6 | 120.0° | 60.0° |
| OAC | CAN | CAA | H7 | 120.0° | 60.0° |
| CAN | SAM | CAH | CAF | 177.3° | 180.0° |
| SAM | CAN | CAA | H5 | 179.2° | 0.0° |
| SAM | CAN | CAA | H6 | 60.8° | 119.9° |
| SAM | CAN | CAA | H7 | 59.2° | 120.0° |
| CAN | SAM | CAH | H12 | 56.9° | 60.0° |
| CAN | SAM | CAH | H13 | 62.3° | 59.9° |
| CAA | CAN | SAM | CAH | 59.4° | 180.0° |
| CAN | CAA | H5 | H6 | 120.0° | 120.0° |
| CAN | CAA | H5 | H7 | 120.0° | 120.0° |
| CAN | CAA | H6 | H7 | 120.0° | 120.0° |
| SAM | CAH | CAF | H12 | 120.4° | 120.0° |
| SAM | CAH | CAF | H13 | 120.4° | 120.0° |
| SAM | CAH | CAF | CAG | 179.3° | 180.0° |
| SAM | CAH | CAF | H8 | 60.3° | 60.0° |
| SAM | CAH | CAF | H9 | 58.9° | 60.0° |
| SAM | CAH | H12 | H13 | 118.8° | 119.9° |
| N6 | C6 | N1 | C5 | 179.9° | 179.9° |
| N6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N6 | C6 | C5 | N7 | 0.0° | 0.4° |
| N6 | C6 | C5 | C4 | 179.4° | 180.0° |
| C6 | N6 | H3 | H4 | 120.0° | 180.0° |
| CAH | CAF | CAG | H8 | 120.4° | 120.0° |
| CAH | CAF | CAG | H9 | 120.4° | 120.0° |
| CAH | CAF | CAG | CAI | 178.8° | 180.0° |
| CAH | CAF | H8 | H9 | 118.7° | 120.0° |
| CAH | CAF | CAG | H10 | 58.7° | 60.0° |
| CAH | CAF | CAG | H11 | 61.1° | 60.0° |
| CAF | CAH | H12 | H13 | 118.8° | 120.0° |
| N1 | C6 | C5 | N7 | 179.9° | 179.7° |
| N1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.3° |
| C6 | N1 | C2 | H2 | 179.8° | 179.8° |
| N1 | C6 | N6 | H3 | 0.0° | 0.0° |
| N1 | C6 | N6 | H4 | 120.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.1° | 0.1° |
| C6 | C5 | N7 | C4 | 179.4° | 179.7° |
| C6 | C5 | N7 | C8 | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 1.3° | 0.2° |
| C6 | C5 | C4 | N9 | 178.9° | 179.7° |
| C5 | C6 | N6 | H3 | 179.9° | 180.0° |
| C5 | C6 | N6 | H4 | 60.1° | 0.0° |
| CAF | CAG | CAI | N9 | 61.5° | 180.0° |
| CAF | CAG | CAI | H10 | 120.1° | 120.0° |
| CAF | CAG | CAI | H11 | 120.1° | 120.1° |
| CAG | CAF | H8 | H9 | 118.8° | 119.9° |
| CAF | CAG | H10 | H11 | 119.8° | 120.0° |
| CAG | CAF | CAH | H12 | 58.9° | 60.0° |
| CAG | CAF | CAH | H13 | 60.3° | 60.0° |
| CAF | CAG | CAI | H14 | 177.9° | 60.0° |
| CAF | CAG | CAI | H15 | 59.1° | 59.9° |
| N1 | C2 | N3 | H2 | 180.0° | 179.5° |
| N1 | C2 | N3 | C4 | 0.9° | 0.5° |
| C5 | N7 | C8 | N9 | 0.9° | 0.0° |
| N7 | C5 | C4 | N3 | 179.2° | 179.9° |
| N7 | C5 | C4 | N9 | 1.5° | 0.0° |
| C5 | N7 | C8 | H1 | 179.1° | 180.0° |
| C8 | N7 | C5 | C4 | 0.4° | 0.0° |
| N7 | C8 | N9 | H1 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 1.9° | 0.0° |
| N7 | C8 | N9 | CAI | 179.0° | 180.0° |
| C5 | C4 | N3 | C2 | 1.4° | 0.4° |
| C5 | C4 | N9 | C8 | 2.1° | 0.0° |
| C5 | C4 | N3 | N9 | 176.8° | 179.9° |
| C5 | C4 | N9 | CAI | 179.0° | 180.0° |
| C2 | N3 | C4 | N9 | 178.2° | 179.5° |
| C8 | N9 | C4 | N3 | 179.2° | 179.9° |
| C8 | N9 | C4 | CAI | 176.9° | 180.0° |
| C8 | N9 | CAI | CAG | 136.9° | 95.0° |
| C8 | N9 | CAI | H14 | 102.5° | 145.0° |
| C8 | N9 | CAI | H15 | 16.3° | 25.0° |
| N3 | C4 | N9 | CAI | 3.9° | 0.1° |
| C4 | N3 | C2 | H2 | 179.1° | 180.0° |
| C4 | N9 | CAI | CAG | 39.6° | 85.0° |
| C4 | N9 | C8 | H1 | 178.1° | 180.0° |
| C4 | N9 | CAI | H14 | 81.0° | 35.0° |
| C4 | N9 | CAI | H15 | 160.2° | 155.0° |
| N9 | CAI | CAG | H14 | 120.6° | 120.0° |
| N9 | CAI | CAG | H15 | 120.6° | 120.0° |
| CAI | N9 | C8 | H1 | 1.0° | 0.0° |
| N9 | CAI | CAG | H10 | 178.4° | 60.0° |
| N9 | CAI | CAG | H11 | 58.5° | 60.0° |
| N9 | CAI | H14 | H15 | 118.2° | 120.0° |
| CAI | CAG | CAF | H8 | 60.8° | 59.9° |
| CAI | CAG | CAF | H9 | 58.4° | 60.0° |
| CAI | CAG | H10 | H11 | 119.8° | 120.0° |
| CAG | CAI | H14 | H15 | 118.2° | 119.9° |
| H5 | CAA | H6 | H7 | 120.0° | 120.0° |
| H8 | CAF | CAG | H10 | 179.1° | 60.1° |
| H8 | CAF | CAG | H11 | 59.3° | 180.0° |
| H8 | CAF | CAH | H12 | 179.3° | NaN° |
| H8 | CAF | CAH | H13 | 60.1° | 60.0° |
| H9 | CAF | CAG | H10 | 61.7° | 180.0° |
| H9 | CAF | CAG | H11 | 178.5° | 60.1° |
| H9 | CAF | CAH | H12 | 61.5° | 60.0° |
| H9 | CAF | CAH | H13 | 179.3° | 180.0° |
| H10 | CAG | CAI | H14 | 57.8° | 180.0° |
| H10 | CAG | CAI | H15 | 61.0° | 60.0° |
| H11 | CAG | CAI | H14 | 62.0° | 60.1° |
| H11 | CAG | CAI | H15 | 179.1° | 180.0° |
