JYM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAT | CAS | sing | 1.40Å | 1.08Å | |
| CAS | FAU | sing | 1.40Å | 1.12Å | |
| CAS | FAV | sing | 1.40Å | 1.18Å | |
| CAS | C8 | sing | 1.51Å | 1.54Å | |
| C8 | N9 | sing | 1.37Å | 1.31Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.32Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.31Å | |
| C2 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.37Å | |
| O6 | CAL | sing | 1.43Å | 1.43Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| CAM | CAR | sing | 1.53Å | 1.54Å | |
| CAN | CAO | sing | 1.53Å | 1.55Å | |
| CAO | CAP | sing | 1.53Å | 1.52Å | |
| CAP | CAQ | sing | 1.53Å | 1.50Å | |
| CAQ | CAR | sing | 1.53Å | 1.53Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR1 | sing | 1.09Å | 1.10Å | |
| CAR | HAR2 | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAT | CAS | FAU | 113.2° | 109.5° |
| FAT | CAS | FAV | 110.8° | 109.5° |
| FAT | CAS | C8 | 104.8° | 109.5° |
| FAU | CAS | FAV | 113.5° | 109.5° |
| FAU | CAS | C8 | 105.5° | 109.5° |
| FAV | CAS | C8 | 108.6° | 109.5° |
| CAS | C8 | N9 | 122.1° | 125.0° |
| CAS | C8 | N7 | 127.4° | 125.0° |
| N9 | C8 | N7 | 110.5° | 110.0° |
| C8 | N9 | C4 | 107.5° | 107.4° |
| C8 | N9 | H9 | 126.3° | 126.3° |
| C8 | N7 | C5 | 104.8° | 109.5° |
| N9 | C4 | C5 | 107.2° | 106.1° |
| N9 | C4 | N3 | 131.7° | 134.8° |
| C4 | N9 | H9 | 126.2° | 126.3° |
| N7 | C5 | C4 | 109.9° | 107.1° |
| N7 | C5 | C6 | 131.0° | 134.6° |
| C4 | C5 | C6 | 119.0° | 118.3° |
| C5 | C4 | N3 | 121.0° | 119.1° |
| C5 | C6 | N1 | 123.1° | 118.6° |
| C5 | C6 | O6 | 113.7° | 120.7° |
| C4 | N3 | C2 | 118.4° | 120.5° |
| N3 | C2 | N2 | 120.5° | 118.9° |
| N3 | C2 | N1 | 121.8° | 122.3° |
| N2 | C2 | N1 | 117.7° | 118.8° |
| C2 | N2 | H21N | 109.5° | 120.0° |
| C2 | N2 | H22N | 109.5° | 120.0° |
| C2 | N1 | C6 | 116.5° | 121.1° |
| N1 | C6 | O6 | 123.2° | 120.7° |
| C6 | O6 | CAL | 115.4° | 117.0° |
| O6 | CAL | CAM | 108.8° | 109.5° |
| O6 | CAL | HAL1 | 109.6° | 109.5° |
| O6 | CAL | HAL2 | 109.6° | 109.5° |
| CAL | CAM | CAN | 105.0° | 109.5° |
| CAL | CAM | CAR | 109.9° | 109.5° |
| CAM | CAL | HAL1 | 109.6° | 109.5° |
| CAM | CAL | HAL2 | 109.6° | 109.5° |
| CAL | CAM | HAM | 109.8° | 109.5° |
| CAN | CAM | CAR | 112.2° | 109.5° |
| CAM | CAN | CAO | 108.5° | 109.4° |
| CAN | CAM | HAM | 110.1° | 109.5° |
| CAM | CAN | HAN1 | 109.7° | 109.5° |
| CAM | CAN | HAN2 | 109.7° | 109.5° |
| CAM | CAR | CAQ | 112.9° | 109.5° |
| CAR | CAM | HAM | 109.7° | 109.5° |
| CAM | CAR | HAR1 | 108.6° | 109.5° |
| CAM | CAR | HAR2 | 108.6° | 109.5° |
| CAN | CAO | CAP | 107.7° | 109.5° |
| CAO | CAN | HAN1 | 109.7° | 109.5° |
| CAO | CAN | HAN2 | 109.7° | 109.5° |
| CAN | CAO | HAO1 | 109.9° | 109.4° |
| CAN | CAO | HAO2 | 109.9° | 109.5° |
| CAO | CAP | CAQ | 106.1° | 109.5° |
| CAP | CAO | HAO1 | 109.9° | 109.5° |
| CAP | CAO | HAO2 | 109.9° | 109.5° |
| CAO | CAP | HAP1 | 110.3° | 109.5° |
| CAO | CAP | HAP2 | 110.3° | 109.5° |
| CAP | CAQ | CAR | 108.2° | 109.5° |
| CAQ | CAP | HAP1 | 110.3° | 109.5° |
| CAQ | CAP | HAP2 | 110.3° | 109.5° |
| CAP | CAQ | HAQ1 | 109.8° | 109.5° |
| CAP | CAQ | HAQ2 | 109.8° | 109.5° |
| CAQ | CAR | HAR1 | 108.6° | 109.5° |
| CAQ | CAR | HAR2 | 108.6° | 109.4° |
| CAR | CAQ | HAQ1 | 109.8° | 109.5° |
| CAR | CAQ | HAQ2 | 109.8° | 109.5° |
| H21N | N2 | H22N | 109.5° | 120.0° |
| HAL1 | CAL | HAL2 | 109.5° | 109.4° |
| HAN1 | CAN | HAN2 | 109.5° | 109.5° |
| HAR1 | CAR | HAR2 | 109.5° | 109.5° |
| HAO1 | CAO | HAO2 | 109.5° | 109.5° |
| HAP1 | CAP | HAP2 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAT | CAS | FAU | FAV | 127.3° | 120.0° |
| FAT | CAS | FAU | C8 | 113.9° | 120.0° |
| FAT | CAS | FAV | C8 | 114.5° | 120.0° |
| FAT | CAS | C8 | N9 | 41.1° | 165.0° |
| FAT | CAS | C8 | N7 | 138.4° | 14.7° |
| FAU | CAS | FAV | C8 | 116.9° | 120.0° |
| FAU | CAS | C8 | N9 | 78.5° | 75.0° |
| FAU | CAS | C8 | N7 | 101.9° | 105.3° |
| FAV | CAS | C8 | N9 | 159.5° | 45.0° |
| FAV | CAS | C8 | N7 | 20.0° | 134.7° |
| CAS | C8 | N9 | N7 | 179.6° | 179.7° |
| CAS | C8 | N9 | C4 | 178.9° | 180.0° |
| CAS | C8 | N7 | C5 | 179.8° | 180.0° |
| CAS | C8 | N9 | H9 | 1.1° | 0.1° |
| C8 | N9 | C4 | H9 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.2° | 0.3° |
| C8 | N9 | C4 | C5 | 1.3° | 0.1° |
| C8 | N9 | C4 | N3 | 179.1° | 179.9° |
| N7 | C8 | N9 | C4 | 0.7° | 0.2° |
| C8 | N7 | C5 | C4 | 1.0° | 0.2° |
| C8 | N7 | C5 | C6 | 179.8° | 180.0° |
| N7 | C8 | N9 | H9 | 179.3° | 179.8° |
| N9 | C4 | C5 | N7 | 1.5° | 0.0° |
| N9 | C4 | C5 | N3 | 178.1° | 179.9° |
| N9 | C4 | C5 | C6 | 179.2° | 179.9° |
| N9 | C4 | N3 | C2 | 178.4° | 180.0° |
| N7 | C5 | C4 | C6 | 179.3° | 179.9° |
| N7 | C5 | C4 | N3 | 179.6° | 179.9° |
| N7 | C5 | C6 | N1 | 178.7° | 179.8° |
| N7 | C5 | C6 | O6 | 0.4° | 0.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.1° |
| C4 | C5 | C6 | N1 | 0.4° | 0.4° |
| C4 | C5 | C6 | O6 | 178.7° | 179.8° |
| C5 | C4 | N9 | H9 | 178.7° | 179.9° |
| C6 | C5 | C4 | N3 | 1.1° | 0.0° |
| C5 | C6 | N1 | C2 | 2.2° | 0.5° |
| C5 | C6 | N1 | O6 | 178.1° | 179.9° |
| C5 | C6 | O6 | CAL | 179.6° | 180.0° |
| C4 | N3 | C2 | N2 | 179.1° | 180.0° |
| C4 | N3 | C2 | N1 | 1.1° | 0.0° |
| N3 | C4 | N9 | H9 | 0.9° | 0.0° |
| N3 | C2 | N2 | N1 | 179.8° | 180.0° |
| N3 | C2 | N1 | C6 | 2.5° | 0.4° |
| N3 | C2 | N2 | H21N | 0.0° | 0.0° |
| N3 | C2 | N2 | H22N | 120.0° | 180.0° |
| N2 | C2 | N1 | C6 | 177.7° | 179.6° |
| C2 | N2 | H21N | H22N | 120.0° | 179.9° |
| C2 | N1 | C6 | O6 | 179.7° | 179.6° |
| N1 | C2 | N2 | H21N | 179.8° | 179.9° |
| N1 | C2 | N2 | H22N | 59.8° | 0.0° |
| N1 | C6 | O6 | CAL | 2.1° | 0.2° |
| C6 | O6 | CAL | CAM | 143.6° | 180.0° |
| C6 | O6 | CAL | HAL1 | 23.7° | 60.0° |
| C6 | O6 | CAL | HAL2 | 96.5° | 60.0° |
| O6 | CAL | CAM | HAL1 | 119.9° | 120.0° |
| O6 | CAL | CAM | HAL2 | 119.9° | 120.0° |
| O6 | CAL | CAM | CAN | 153.6° | 175.0° |
| O6 | CAL | CAM | CAR | 32.8° | 65.0° |
| O6 | CAL | HAL1 | HAL2 | 120.3° | 120.0° |
| O6 | CAL | CAM | HAM | 88.0° | 55.0° |
| CAL | CAM | CAN | CAR | 119.3° | 120.0° |
| CAL | CAM | CAN | HAM | 118.2° | 120.0° |
| CAL | CAM | CAR | HAM | 120.9° | 120.0° |
| CAL | CAM | CAN | CAO | 171.4° | 180.0° |
| CAL | CAM | CAR | CAQ | 165.4° | 180.0° |
| CAM | CAL | HAL1 | HAL2 | 120.3° | 120.0° |
| CAL | CAM | CAN | HAN1 | 51.5° | 60.0° |
| CAL | CAM | CAN | HAN2 | 68.8° | 60.0° |
| CAL | CAM | CAR | HAR1 | 74.1° | 60.0° |
| CAL | CAM | CAR | HAR2 | 44.9° | 60.0° |
| CAN | CAM | CAR | HAM | 122.7° | 120.0° |
| CAM | CAN | CAO | HAN1 | 119.8° | 120.0° |
| CAM | CAN | CAO | HAN2 | 119.8° | 120.0° |
| CAM | CAN | CAO | CAP | 64.0° | 60.0° |
| CAN | CAM | CAR | CAQ | 49.0° | 60.0° |
| CAN | CAM | CAL | HAL1 | 33.7° | 65.0° |
| CAN | CAM | CAL | HAL2 | 86.5° | 55.0° |
| CAM | CAN | HAN1 | HAN2 | 120.4° | 120.0° |
| CAN | CAM | CAR | HAR1 | 169.5° | 180.0° |
| CAN | CAM | CAR | HAR2 | 71.5° | 59.9° |
| CAM | CAN | CAO | HAO1 | 176.3° | 180.0° |
| CAM | CAN | CAO | HAO2 | 55.8° | 60.0° |
| CAR | CAM | CAN | CAO | 52.0° | 60.0° |
| CAM | CAR | CAQ | CAP | 55.0° | 60.0° |
| CAM | CAR | CAQ | HAR1 | 120.5° | 120.1° |
| CAM | CAR | CAQ | HAR2 | 120.5° | 120.0° |
| CAR | CAM | CAL | HAL1 | 87.1° | 55.0° |
| CAR | CAM | CAL | HAL2 | 152.6° | 175.0° |
| CAR | CAM | CAN | HAN1 | 67.8° | 60.0° |
| CAR | CAM | CAN | HAN2 | 171.9° | 180.0° |
| CAM | CAR | HAR1 | HAR2 | 118.5° | 120.0° |
| CAM | CAR | CAQ | HAQ1 | 174.8° | 180.0° |
| CAM | CAR | CAQ | HAQ2 | 64.8° | 60.0° |
| CAN | CAO | CAP | HAO1 | 119.7° | 120.0° |
| CAN | CAO | CAP | HAO2 | 119.7° | 120.0° |
| CAN | CAO | CAP | CAQ | 71.3° | 60.0° |
| CAO | CAN | CAM | HAM | 70.4° | 60.0° |
| CAO | CAN | HAN1 | HAN2 | 120.5° | 120.1° |
| CAN | CAO | HAO1 | HAO2 | 120.8° | 120.0° |
| CAN | CAO | CAP | HAP1 | 48.2° | 60.0° |
| CAN | CAO | CAP | HAP2 | 169.3° | 180.0° |
| CAO | CAP | CAQ | HAP1 | 119.5° | 120.0° |
| CAO | CAP | CAQ | HAP2 | 119.5° | 120.0° |
| CAO | CAP | CAQ | CAR | 65.6° | 60.0° |
| CAP | CAO | CAN | HAN1 | 55.9° | 60.0° |
| CAP | CAO | CAN | HAN2 | 176.2° | 180.0° |
| CAP | CAO | HAO1 | HAO2 | 120.8° | 120.0° |
| CAO | CAP | HAP1 | HAP2 | 121.5° | 120.0° |
| CAO | CAP | CAQ | HAQ1 | 174.6° | 180.0° |
| CAO | CAP | CAQ | HAQ2 | 54.2° | 60.0° |
| CAP | CAQ | CAR | HAQ1 | 119.8° | 120.0° |
| CAP | CAQ | CAR | HAQ2 | 119.8° | 120.0° |
| CAP | CAQ | CAR | HAR1 | 175.6° | 180.0° |
| CAP | CAQ | CAR | HAR2 | 65.5° | 60.0° |
| CAQ | CAP | CAO | HAO1 | 169.0° | 180.0° |
| CAQ | CAP | CAO | HAO2 | 48.5° | 60.0° |
| CAQ | CAP | HAP1 | HAP2 | 121.5° | 120.0° |
| CAP | CAQ | HAQ1 | HAQ2 | 120.6° | 120.0° |
| CAQ | CAR | CAM | HAM | 73.7° | 60.0° |
| CAQ | CAR | HAR1 | HAR2 | 118.4° | 119.9° |
| CAR | CAQ | CAP | HAP1 | 53.9° | 60.0° |
| CAR | CAQ | CAP | HAP2 | 174.9° | 180.0° |
| CAR | CAQ | HAQ1 | HAQ2 | 120.6° | 120.0° |
| HAL1 | CAL | CAM | HAM | 152.1° | 175.0° |
| HAL2 | CAL | CAM | HAM | 31.9° | 65.0° |
| HAM | CAM | CAN | HAN1 | 169.7° | 180.0° |
| HAM | CAM | CAN | HAN2 | 49.4° | 60.0° |
| HAM | CAM | CAR | HAR1 | 46.8° | 60.0° |
| HAM | CAM | CAR | HAR2 | 165.7° | 180.0° |
| HAN1 | CAN | CAO | HAO1 | 63.9° | 60.0° |
| HAN1 | CAN | CAO | HAO2 | 175.6° | NaN° |
| HAN2 | CAN | CAO | HAO1 | 56.5° | 60.0° |
| HAN2 | CAN | CAO | HAO2 | 64.1° | 60.0° |
| HAR1 | CAR | CAQ | HAQ1 | 64.6° | 59.9° |
| HAR1 | CAR | CAQ | HAQ2 | 55.7° | 60.0° |
| HAR2 | CAR | CAQ | HAQ1 | 54.3° | 60.1° |
| HAR2 | CAR | CAQ | HAQ2 | 174.7° | 180.0° |
| HAO1 | CAO | CAP | HAP1 | 71.5° | 60.0° |
| HAO1 | CAO | CAP | HAP2 | 49.6° | 60.0° |
| HAO2 | CAO | CAP | HAP1 | 168.0° | 180.0° |
| HAO2 | CAO | CAP | HAP2 | 71.0° | 60.0° |
| HAP1 | CAP | CAQ | HAQ1 | 65.9° | 60.0° |
| HAP1 | CAP | CAQ | HAQ2 | 173.7° | 180.0° |
| HAP2 | CAP | CAQ | HAQ1 | 55.1° | 60.0° |
| HAP2 | CAP | CAQ | HAQ2 | 65.3° | 60.0° |
