QNM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | CAI | doub | 1.21Å | 1.25Å | |
| CAI | OAK | sing | 1.34Å | 1.25Å | |
| CAI | C4 | sing | 1.51Å | 1.53Å | |
| C4 | N3 | sing | 1.46Å | 1.47Å | |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | CA0 | sing | 1.47Å | 1.53Å | |
| C6 | O6 | sing | 1.35Å | 1.23Å | |
| C6 | CA0 | doub | 1.39Å | 1.39Å | |
| C6 | NAN | sing | 1.35Å | 1.40Å | |
| CAL | NAN | sing | 1.47Å | 1.48Å | |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | NAN | sing | 1.38Å | 1.40Å | |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CA0 | CAT | sing | 1.42Å | 1.39Å | |
| CAS | CAT | sing | 1.47Å | 1.39Å | |
| CAT | OAU | doub | 1.22Å | 1.36Å | |
| OAK | HAK | sing | 0.97Å | 0.95Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL3 | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | CAI | OAK | 126.2° | 120.0° |
| OAJ | CAI | C4 | 117.0° | 120.0° |
| OAK | CAI | C4 | 116.8° | 120.0° |
| CAI | OAK | HAK | 109.5° | 117.0° |
| CAI | C4 | N3 | 109.8° | 109.5° |
| CAI | C4 | H41C | 109.4° | 109.5° |
| CAI | C4 | H42C | 109.4° | 109.4° |
| C4 | N3 | C2 | 121.0° | 120.0° |
| N3 | C4 | H41C | 109.4° | 109.5° |
| N3 | C4 | H42C | 109.4° | 109.5° |
| C4 | N3 | H3 | 119.5° | 120.1° |
| N3 | C2 | O2 | 122.9° | 119.9° |
| N3 | C2 | CA0 | 115.9° | 120.0° |
| C2 | N3 | H3 | 119.5° | 119.9° |
| O2 | C2 | CA0 | 121.0° | 120.1° |
| C2 | CA0 | C6 | 120.4° | 120.3° |
| C2 | CA0 | CAT | 119.6° | 120.3° |
| O6 | C6 | CA0 | 120.6° | 119.0° |
| O6 | C6 | NAN | 119.9° | 119.1° |
| C6 | O6 | HO6 | 109.5° | 117.0° |
| CA0 | C6 | NAN | 119.5° | 121.9° |
| C6 | CA0 | CAT | 119.8° | 119.5° |
| C6 | NAN | CAL | 119.7° | 119.0° |
| C6 | NAN | CAN | 120.4° | 121.9° |
| CAL | NAN | CAN | 119.9° | 119.0° |
| NAN | CAL | HAL1 | 109.5° | 109.5° |
| NAN | CAL | HAL2 | 109.5° | 109.4° |
| NAN | CAL | HAL3 | 109.5° | 109.4° |
| CAO | CAN | CAS | 119.7° | 119.4° |
| CAO | CAN | NAN | 120.7° | 120.6° |
| CAN | CAO | CAP | 120.1° | 119.9° |
| CAN | CAO | HAO | 119.9° | 120.0° |
| CAS | CAN | NAN | 119.6° | 120.0° |
| CAN | CAS | CAR | 120.4° | 120.1° |
| CAN | CAS | CAT | 119.9° | 118.9° |
| CAO | CAP | CAQ | 120.0° | 120.6° |
| CAP | CAO | HAO | 120.0° | 120.1° |
| CAO | CAP | HAP | 120.0° | 119.7° |
| CAP | CAQ | CAR | 120.1° | 120.3° |
| CAQ | CAP | HAP | 120.0° | 119.7° |
| CAP | CAQ | HAQ | 120.0° | 119.8° |
| CAQ | CAR | CAS | 119.7° | 119.6° |
| CAR | CAQ | HAQ | 119.9° | 119.8° |
| CAQ | CAR | HAR | 120.1° | 120.2° |
| CAR | CAS | CAT | 119.7° | 121.0° |
| CAS | CAR | HAR | 120.2° | 120.2° |
| CA0 | CAT | CAS | 120.7° | 117.8° |
| CA0 | CAT | OAU | 120.2° | 121.1° |
| CAS | CAT | OAU | 119.1° | 121.1° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| HAL1 | CAL | HAL2 | 109.4° | 109.5° |
| HAL1 | CAL | HAL3 | 109.5° | 109.5° |
| HAL2 | CAL | HAL3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CAI | OAK | C4 | 179.4° | 180.0° |
| OAJ | CAI | C4 | N3 | 2.1° | 0.0° |
| OAJ | CAI | OAK | HAK | 0.0° | 0.0° |
| OAJ | CAI | C4 | H41C | 117.9° | 120.0° |
| OAJ | CAI | C4 | H42C | 122.2° | 120.0° |
| OAK | CAI | C4 | N3 | 177.4° | 180.0° |
| OAK | CAI | C4 | H41C | 62.6° | 60.0° |
| OAK | CAI | C4 | H42C | 57.3° | 60.0° |
| CAI | C4 | N3 | H41C | 120.0° | 120.0° |
| CAI | C4 | N3 | H42C | 120.1° | 119.9° |
| CAI | C4 | N3 | C2 | 178.4° | 180.0° |
| C4 | CAI | OAK | HAK | 179.5° | 180.0° |
| CAI | C4 | H41C | H42C | 119.8° | 120.0° |
| CAI | C4 | N3 | H3 | 1.6° | 0.1° |
| C4 | N3 | C2 | H3 | 180.0° | 179.9° |
| C4 | N3 | C2 | O2 | 5.3° | 4.9° |
| C4 | N3 | C2 | CA0 | 179.6° | 175.0° |
| N3 | C4 | H41C | H42C | 119.9° | 120.0° |
| N3 | C2 | O2 | CA0 | 174.9° | 179.9° |
| N3 | C2 | CA0 | C6 | 21.6° | 79.1° |
| N3 | C2 | CA0 | CAT | 161.7° | 101.0° |
| C2 | N3 | C4 | H41C | 58.3° | 60.0° |
| C2 | N3 | C4 | H42C | 61.6° | 60.1° |
| O2 | C2 | CA0 | C6 | 153.7° | 101.0° |
| O2 | C2 | CA0 | CAT | 23.1° | 78.9° |
| O2 | C2 | N3 | H3 | 174.7° | 175.0° |
| C2 | CA0 | C6 | O6 | 4.4° | 0.1° |
| C2 | CA0 | C6 | CAT | 176.8° | 179.9° |
| C2 | CA0 | C6 | NAN | 176.4° | 179.8° |
| C2 | CA0 | CAT | CAS | 175.9° | 180.0° |
| C2 | CA0 | CAT | OAU | 5.7° | 0.0° |
| CA0 | C2 | N3 | H3 | 0.4° | 5.1° |
| O6 | C6 | CA0 | NAN | 179.2° | 179.7° |
| O6 | C6 | NAN | CAL | 0.8° | 0.0° |
| O6 | C6 | NAN | CAN | 179.7° | 180.0° |
| O6 | C6 | CA0 | CAT | 178.8° | 180.0° |
| CA0 | C6 | NAN | CAL | 180.0° | 179.7° |
| CA0 | C6 | NAN | CAN | 0.5° | 0.3° |
| C6 | CA0 | CAT | CAS | 0.9° | 0.0° |
| C6 | CA0 | CAT | OAU | 177.5° | 179.9° |
| CA0 | C6 | O6 | HO6 | 180.0° | 5.1° |
| C6 | NAN | CAL | CAN | 179.5° | 180.0° |
| C6 | NAN | CAN | CAO | 179.3° | 179.7° |
| C6 | NAN | CAN | CAS | 0.8° | 0.0° |
| NAN | C6 | CA0 | CAT | 0.4° | 0.3° |
| C6 | NAN | CAL | HAL1 | 180.0° | 0.0° |
| C6 | NAN | CAL | HAL2 | 60.0° | 120.0° |
| C6 | NAN | CAL | HAL3 | 60.0° | 120.0° |
| NAN | C6 | O6 | HO6 | 0.8° | 175.1° |
| CAL | NAN | CAN | CAO | 0.1° | 0.3° |
| CAL | NAN | CAN | CAS | 179.7° | 180.0° |
| NAN | CAL | HAL1 | HAL2 | 120.0° | 119.9° |
| NAN | CAL | HAL1 | HAL3 | 120.0° | 120.0° |
| NAN | CAL | HAL2 | HAL3 | 120.0° | 119.9° |
| CAO | CAN | CAS | NAN | 179.9° | 179.7° |
| CAN | CAO | CAP | HAO | 180.0° | 179.9° |
| CAN | CAO | CAP | CAQ | 0.1° | 0.0° |
| CAO | CAN | CAS | CAR | 0.2° | 0.1° |
| CAO | CAN | CAS | CAT | 179.8° | 180.0° |
| CAN | CAO | CAP | HAP | 179.9° | 180.0° |
| CAS | CAN | CAO | CAP | 0.2° | 0.0° |
| CAN | CAS | CAR | CAQ | 0.2° | 0.1° |
| CAN | CAS | CAR | CAT | 179.9° | 179.9° |
| CAN | CAS | CAT | CA0 | 0.6° | 0.2° |
| CAN | CAS | CAT | OAU | 177.8° | 179.8° |
| CAS | CAN | CAO | HAO | 179.8° | 179.9° |
| CAN | CAS | CAR | HAR | 179.8° | 179.9° |
| NAN | CAN | CAO | CAP | 179.7° | 179.7° |
| NAN | CAN | CAS | CAR | 179.7° | 179.7° |
| NAN | CAN | CAS | CAT | 0.3° | 0.3° |
| CAN | NAN | CAL | HAL1 | 0.5° | 180.0° |
| CAN | NAN | CAL | HAL2 | 119.4° | 60.0° |
| CAN | NAN | CAL | HAL3 | 120.5° | 60.0° |
| NAN | CAN | CAO | HAO | 0.3° | 0.3° |
| CAO | CAP | CAQ | HAP | 180.0° | 179.9° |
| CAO | CAP | CAQ | CAR | 0.1° | 0.1° |
| CAO | CAP | CAQ | HAQ | 179.9° | 180.0° |
| CAP | CAQ | CAR | HAQ | 180.0° | 179.9° |
| CAP | CAQ | CAR | CAS | 0.2° | 0.1° |
| CAQ | CAP | CAO | HAO | 179.8° | 179.9° |
| CAP | CAQ | CAR | HAR | 179.8° | 180.0° |
| CAQ | CAR | CAS | HAR | 180.0° | 179.8° |
| CAQ | CAR | CAS | CAT | 179.8° | 180.0° |
| CAR | CAQ | CAP | HAP | 179.9° | 180.0° |
| CAR | CAS | CAT | CA0 | 179.5° | 179.7° |
| CAR | CAS | CAT | OAU | 2.1° | 0.3° |
| CAS | CAR | CAQ | HAQ | 179.8° | 180.0° |
| CA0 | CAT | CAS | OAU | 178.4° | 180.0° |
| CAT | CAS | CAR | HAR | 0.1° | 0.1° |
| H41C | C4 | N3 | H3 | 121.7° | 119.9° |
| H42C | C4 | N3 | H3 | 118.5° | 120.0° |
| HAL1 | CAL | HAL2 | HAL3 | 120.0° | 120.1° |
| HAO | CAO | CAP | HAP | 0.2° | 0.0° |
| HAP | CAP | CAQ | HAQ | 0.1° | 0.1° |
| HAQ | CAQ | CAR | HAR | 0.2° | 0.2° |
