NJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | CAI | sing | 1.48Å | 1.32Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| CL1 | CAB | sing | 1.74Å | 1.69Å | |
| CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | NAH | sing | 1.40Å | 1.33Å | |
| NAH | CAI | sing | 1.37Å | 1.32Å | Aromatic |
| NAH | CAL | sing | 1.35Å | 1.33Å | Aromatic |
| CAI | NAJ | doub | 1.32Å | 1.33Å | Aromatic |
| NAJ | NAK | sing | 1.28Å | 1.11Å | Aromatic |
| NAK | CAL | doub | 1.31Å | 1.32Å | Aromatic |
| CAL | CAM | sing | 1.51Å | 1.53Å | |
| CAM | CAP | sing | 1.54Å | 1.55Å | |
| CAM | CAQ | sing | 1.55Å | 1.51Å | |
| CAM | CAN | sing | 1.55Å | 1.50Å | |
| CAP | CAO | sing | 1.54Å | 1.54Å | |
| CAQ | CAO | sing | 1.57Å | 1.56Å | |
| CAN | CAO | sing | 1.55Å | 1.50Å | |
| CAO | NAR | sing | 1.46Å | 1.47Å | |
| NAR | CAS | sing | 1.35Å | 1.36Å | |
| CAS | OAT | doub | 1.22Å | 1.23Å | |
| CAS | CAU | sing | 1.48Å | 1.39Å | |
| CAU | NAZ | doub | 1.33Å | 1.35Å | Aromatic |
| CAU | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| NAZ | CAY | sing | 1.32Å | 1.43Å | Aromatic |
| CAY | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAR | sing | 1.09Å | 1.10Å | |
| CAQ | HAS | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HAO | sing | 1.09Å | 1.10Å | |
| NAR | H6L | sing | 0.97Å | 1.00Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 121.4° | 118.9° |
| C5 | C4 | CAI | 120.8° | 120.5° |
| C4 | C5 | C6 | 119.5° | 118.2° |
| C4 | C5 | H5 | 120.2° | 120.9° |
| N3 | C4 | CAI | 117.6° | 120.6° |
| C4 | N3 | C2 | 121.0° | 120.7° |
| C4 | CAI | NAH | 129.6° | 126.5° |
| C4 | CAI | NAJ | 120.5° | 126.6° |
| C5 | C6 | N1 | 119.4° | 119.2° |
| C6 | C5 | H5 | 120.2° | 120.9° |
| C5 | C6 | H6 | 120.3° | 120.4° |
| C6 | N1 | C2 | 120.3° | 121.1° |
| N1 | C6 | H6 | 120.3° | 120.4° |
| N1 | C2 | N3 | 118.4° | 121.9° |
| N1 | C2 | H2 | 120.8° | 119.1° |
| N3 | C2 | H2 | 120.8° | 119.0° |
| CL1 | CAB | CAC | 118.1° | 120.1° |
| CL1 | CAB | CAG | 121.0° | 120.1° |
| CAC | CAB | CAG | 121.0° | 119.9° |
| CAB | CAC | CAD | 119.7° | 120.1° |
| CAB | CAC | HAC | 120.1° | 120.0° |
| CAB | CAG | CAF | 119.2° | 119.9° |
| CAB | CAG | NAH | 120.2° | 120.1° |
| CAC | CAD | CAE | 119.3° | 120.1° |
| CAD | CAC | HAC | 120.1° | 119.9° |
| CAC | CAD | HAD | 120.4° | 119.9° |
| CAD | CAE | CAF | 120.8° | 120.1° |
| CAE | CAD | HAD | 120.3° | 120.0° |
| CAD | CAE | HAE | 119.6° | 119.9° |
| CAE | CAF | CAG | 120.0° | 119.9° |
| CAF | CAE | HAE | 119.6° | 120.0° |
| CAE | CAF | HAF | 120.0° | 120.0° |
| CAF | CAG | NAH | 120.6° | 120.1° |
| CAG | CAF | HAF | 120.0° | 120.0° |
| CAG | NAH | CAI | 126.8° | 127.1° |
| CAG | NAH | CAL | 132.7° | 127.0° |
| CAI | NAH | CAL | 100.4° | 105.9° |
| NAH | CAI | NAJ | 109.7° | 106.9° |
| NAH | CAL | NAK | 109.2° | 107.5° |
| NAH | CAL | CAM | 129.6° | 126.3° |
| CAI | NAJ | NAK | 110.2° | 109.6° |
| NAJ | NAK | CAL | 110.5° | 110.1° |
| NAK | CAL | CAM | 121.2° | 126.2° |
| CAL | CAM | CAP | 121.9° | 129.0° |
| CAL | CAM | CAQ | 118.2° | 129.1° |
| CAL | CAM | CAN | 125.8° | 129.0° |
| CAP | CAM | CAQ | 86.6° | 84.5° |
| CAP | CAM | CAN | 105.0° | 84.5° |
| CAM | CAP | CAO | 64.4° | 78.9° |
| CAM | CAP | HAP | 119.2° | 114.9° |
| CAM | CAP | HAQ | 119.2° | 114.9° |
| CAQ | CAM | CAN | 88.0° | 84.5° |
| CAM | CAQ | CAO | 65.0° | 77.9° |
| CAM | CAQ | HAR | 119.1° | 115.0° |
| CAM | CAQ | HAS | 119.2° | 114.9° |
| CAM | CAN | CAO | 66.5° | 78.6° |
| CAM | CAN | HAN | 118.9° | 115.0° |
| CAM | CAN | HAO | 118.9° | 114.9° |
| CAP | CAO | CAQ | 85.4° | 83.7° |
| CAP | CAO | CAN | 105.7° | 84.5° |
| CAP | CAO | NAR | 125.2° | 129.0° |
| CAO | CAP | HAP | 119.2° | 114.9° |
| CAO | CAP | HAQ | 119.2° | 114.9° |
| CAQ | CAO | CAN | 86.4° | 83.8° |
| CAQ | CAO | NAR | 115.3° | 129.2° |
| CAO | CAQ | HAR | 119.1° | 115.8° |
| CAO | CAQ | HAS | 119.2° | 114.7° |
| CAN | CAO | NAR | 124.6° | 130.0° |
| CAO | CAN | HAN | 118.9° | 113.8° |
| CAO | CAN | HAO | 118.9° | 116.1° |
| CAO | NAR | CAS | 122.2° | 120.0° |
| CAO | NAR | H6L | 118.9° | 120.0° |
| NAR | CAS | OAT | 123.8° | 120.0° |
| NAR | CAS | CAU | 117.6° | 120.0° |
| CAS | NAR | H6L | 118.9° | 120.0° |
| OAT | CAS | CAU | 118.6° | 120.0° |
| CAS | CAU | NAZ | 117.6° | 119.7° |
| CAS | CAU | CAV | 123.7° | 119.7° |
| NAZ | CAU | CAV | 118.7° | 120.6° |
| CAU | NAZ | CAY | 121.9° | 121.6° |
| CAU | CAV | CAW | 120.8° | 119.1° |
| CAU | CAV | HAV | 119.6° | 120.5° |
| NAZ | CAY | CAX | 119.6° | 120.9° |
| NAZ | CAY | HAY | 120.2° | 119.5° |
| CAY | CAX | CAW | 117.8° | 119.3° |
| CAX | CAY | HAY | 120.2° | 119.5° |
| CAY | CAX | HAX | 121.1° | 120.3° |
| CAX | CAW | CAV | 121.1° | 118.5° |
| CAW | CAX | HAX | 121.1° | 120.4° |
| CAX | CAW | HAW | 119.4° | 120.7° |
| CAV | CAW | HAW | 119.5° | 120.8° |
| CAW | CAV | HAV | 119.6° | 120.5° |
| HAP | CAP | HAQ | 109.5° | 113.9° |
| HAR | CAQ | HAS | 109.5° | 113.9° |
| HAN | CAN | HAO | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | CAI | 173.7° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 1.2° | 0.0° |
| C5 | C4 | N3 | C2 | 2.0° | 0.1° |
| C5 | C4 | CAI | NAH | 132.2° | 180.0° |
| C5 | C4 | CAI | NAJ | 53.7° | 0.1° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 2.1° | 0.1° |
| C4 | N3 | C2 | N1 | 0.9° | 0.1° |
| N3 | C4 | CAI | NAH | 54.1° | 0.2° |
| N3 | C4 | CAI | NAJ | 120.1° | 179.7° |
| N3 | C4 | C5 | H5 | 177.9° | 179.9° |
| C4 | N3 | C2 | H2 | 179.1° | 180.0° |
| CAI | C4 | C5 | C6 | 175.6° | 179.8° |
| CAI | C4 | N3 | C2 | 175.7° | 179.7° |
| C4 | CAI | NAH | CAG | 5.5° | 0.1° |
| C4 | CAI | NAH | NAJ | 174.6° | 179.9° |
| C4 | CAI | NAH | CAL | 176.4° | 179.8° |
| C4 | CAI | NAJ | NAK | 177.1° | 180.0° |
| CAI | C4 | C5 | H5 | 4.4° | 0.3° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C6 | C5 | H5 | 178.8° | 180.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | H6 | 179.8° | 180.0° |
| CL1 | CAB | CAC | CAG | 179.8° | 179.8° |
| CL1 | CAB | CAC | CAD | 179.7° | 180.0° |
| CL1 | CAB | CAG | CAF | 179.9° | 179.8° |
| CL1 | CAB | CAG | NAH | 1.0° | 0.1° |
| CL1 | CAB | CAC | HAC | 0.3° | 0.0° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.1° | 0.1° |
| CAC | CAB | CAG | CAF | 0.1° | 0.5° |
| CAC | CAB | CAG | NAH | 179.2° | 179.7° |
| CAB | CAC | CAD | HAD | 179.9° | 179.9° |
| CAG | CAB | CAC | CAD | 0.1° | 0.3° |
| CAB | CAG | CAF | CAE | 0.4° | 0.4° |
| CAB | CAG | CAF | NAH | 179.1° | 179.8° |
| CAB | CAG | NAH | CAI | 64.9° | 89.9° |
| CAB | CAG | NAH | CAL | 112.4° | 89.7° |
| CAG | CAB | CAC | HAC | 179.9° | 179.8° |
| CAB | CAG | CAF | HAF | 179.6° | 179.7° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.4° | 0.0° |
| CAC | CAD | CAE | HAE | 179.6° | 180.0° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | CAG | 0.6° | 0.2° |
| CAE | CAD | CAC | HAC | 179.9° | 180.0° |
| CAD | CAE | CAF | HAF | 179.4° | 179.9° |
| CAE | CAF | CAG | HAF | 180.0° | 179.8° |
| CAE | CAF | CAG | NAH | 179.5° | 179.7° |
| CAF | CAE | CAD | HAD | 179.6° | 180.0° |
| CAF | CAG | NAH | CAI | 114.2° | 90.3° |
| CAF | CAG | NAH | CAL | 68.5° | 90.1° |
| CAG | CAF | CAE | HAE | 179.4° | 179.8° |
| CAG | NAH | CAI | CAL | 178.0° | 179.7° |
| CAG | NAH | CAI | NAJ | 179.8° | 180.0° |
| CAG | NAH | CAL | NAK | 179.1° | 179.9° |
| CAG | NAH | CAL | CAM | 2.0° | 0.1° |
| NAH | CAG | CAF | HAF | 0.5° | 0.1° |
| NAH | CAI | NAJ | NAK | 1.9° | 0.1° |
| CAI | NAH | CAL | NAK | 1.2° | 0.4° |
| CAI | NAH | CAL | CAM | 179.9° | 179.8° |
| CAL | NAH | CAI | NAJ | 1.8° | 0.3° |
| NAH | CAL | NAK | NAJ | 0.1° | 0.4° |
| NAH | CAL | NAK | CAM | 179.0° | 179.8° |
| NAH | CAL | CAM | CAP | 68.7° | 180.0° |
| NAH | CAL | CAM | CAQ | 35.9° | 60.0° |
| NAH | CAL | CAM | CAN | 145.7° | 60.2° |
| CAI | NAJ | NAK | CAL | 1.1° | 0.2° |
| NAJ | NAK | CAL | CAM | 179.1° | 179.8° |
| NAK | CAL | CAM | CAP | 110.0° | 0.2° |
| NAK | CAL | CAM | CAQ | 145.3° | 119.8° |
| NAK | CAL | CAM | CAN | 35.5° | 120.1° |
| CAL | CAM | CAP | CAQ | 121.3° | 137.6° |
| CAL | CAM | CAP | CAN | 151.6° | 137.4° |
| CAL | CAM | CAQ | CAN | 130.3° | 137.6° |
| CAL | CAM | CAP | CAO | 176.2° | 179.3° |
| CAL | CAM | CAQ | CAO | 178.2° | 179.9° |
| CAL | CAM | CAN | CAO | 177.4° | 179.2° |
| CAL | CAM | CAP | HAP | 65.5° | 68.3° |
| CAL | CAM | CAP | HAQ | 73.2° | 66.8° |
| CAL | CAM | CAQ | HAR | 71.1° | 67.1° |
| CAL | CAM | CAQ | HAS | 67.4° | 68.1° |
| CAL | CAM | CAN | HAN | 71.4° | 68.0° |
| CAL | CAM | CAN | HAO | 66.1° | 67.2° |
| CAP | CAM | CAQ | CAN | 105.1° | 85.0° |
| CAM | CAP | CAO | HAP | 110.6° | 112.5° |
| CAM | CAP | CAO | HAQ | 110.6° | 112.5° |
| CAP | CAM | CAQ | CAO | 53.6° | 42.4° |
| CAP | CAM | CAN | CAO | 32.5° | 41.8° |
| CAM | CAP | CAO | NAR | 170.4° | 179.3° |
| CAM | CAP | HAP | HAQ | 142.3° | 135.6° |
| CAP | CAM | CAQ | HAR | 164.3° | 155.4° |
| CAP | CAM | CAQ | HAS | 57.2° | 69.4° |
| CAP | CAM | CAN | HAN | 78.7° | 69.4° |
| CAP | CAM | CAN | HAO | 143.7° | 155.4° |
| CAM | CAQ | CAO | HAR | 110.8° | 112.1° |
| CAM | CAQ | CAO | HAS | 110.8° | 112.1° |
| CAQ | CAM | CAN | CAO | 53.4° | 43.2° |
| CAM | CAQ | CAO | NAR | 178.7° | 179.2° |
| CAQ | CAM | CAP | HAP | 55.8° | 69.3° |
| CAQ | CAM | CAP | HAQ | 165.5° | 155.6° |
| CAM | CAQ | HAR | HAS | 142.1° | 135.6° |
| CAQ | CAM | CAN | HAN | 164.6° | 154.4° |
| CAQ | CAM | CAN | HAO | 57.8° | 70.4° |
| CAM | CAN | CAO | HAN | 111.2° | 112.4° |
| CAM | CAN | CAO | HAO | 111.2° | 112.4° |
| CAM | CAN | CAO | NAR | 169.7° | 179.9° |
| CAN | CAM | CAP | HAP | 142.8° | 154.3° |
| CAN | CAM | CAP | HAQ | 78.5° | 70.6° |
| CAN | CAM | CAQ | HAR | 59.2° | 70.5° |
| CAN | CAM | CAQ | HAS | 162.4° | 154.4° |
| CAM | CAN | HAN | HAO | 141.2° | 135.7° |
| CAP | CAO | CAQ | CAN | 106.1° | 85.1° |
| CAP | CAO | CAQ | NAR | 127.0° | 136.7° |
| CAP | CAO | CAN | NAR | 157.4° | 138.1° |
| CAP | CAO | NAR | CAS | 99.5° | 180.0° |
| CAO | CAP | HAP | HAQ | 142.4° | 135.5° |
| CAP | CAO | CAQ | HAR | 165.1° | 154.5° |
| CAP | CAO | CAQ | HAS | 56.5° | 69.6° |
| CAP | CAO | CAN | HAN | 78.3° | 70.7° |
| CAP | CAO | CAN | HAO | 144.1° | 154.1° |
| CAP | CAO | NAR | H6L | 80.5° | 0.0° |
| CAQ | CAO | CAN | NAR | 118.5° | 137.6° |
| CAQ | CAO | NAR | CAS | 157.6° | 61.3° |
| CAQ | CAO | CAP | HAP | 58.1° | 70.0° |
| CAQ | CAO | CAP | HAQ | 163.2° | 154.9° |
| CAO | CAQ | HAR | HAS | 142.0° | 136.2° |
| CAQ | CAO | CAN | HAN | 162.5° | 154.9° |
| CAQ | CAO | CAN | HAO | 59.9° | 69.9° |
| CAQ | CAO | NAR | H6L | 22.5° | 118.7° |
| CAN | CAO | NAR | CAS | 53.6° | 58.9° |
| CAN | CAO | CAP | HAP | 143.0° | 154.4° |
| CAN | CAO | CAP | HAQ | 78.3° | 70.6° |
| CAN | CAO | CAQ | HAR | 59.0° | 69.4° |
| CAN | CAO | CAQ | HAS | 162.6° | 154.7° |
| CAO | CAN | HAN | HAO | 141.2° | 136.2° |
| CAN | CAO | NAR | H6L | 126.5° | 121.2° |
| CAO | NAR | CAS | H6L | 180.0° | 180.0° |
| CAO | NAR | CAS | OAT | 1.2° | 0.0° |
| CAO | NAR | CAS | CAU | 177.3° | 180.0° |
| NAR | CAO | CAP | HAP | 59.8° | 66.9° |
| NAR | CAO | CAP | HAQ | 78.9° | 68.2° |
| NAR | CAO | CAQ | HAR | 67.9° | 68.8° |
| NAR | CAO | CAQ | HAS | 70.5° | 67.1° |
| NAR | CAO | CAN | HAN | 79.1° | 67.4° |
| NAR | CAO | CAN | HAO | 58.5° | 67.8° |
| NAR | CAS | OAT | CAU | 178.5° | 180.0° |
| NAR | CAS | CAU | NAZ | 167.0° | 0.0° |
| NAR | CAS | CAU | CAV | 14.7° | 179.7° |
| OAT | CAS | CAU | NAZ | 14.4° | 180.0° |
| OAT | CAS | CAU | CAV | 163.9° | 0.3° |
| OAT | CAS | NAR | H6L | 178.8° | 180.0° |
| CAS | CAU | NAZ | CAV | 178.4° | 179.7° |
| CAS | CAU | NAZ | CAY | 179.8° | 180.0° |
| CAS | CAU | CAV | CAW | 178.2° | 179.7° |
| CAU | CAS | NAR | H6L | 2.7° | 0.0° |
| CAS | CAU | CAV | HAV | 1.9° | 0.0° |
| CAU | NAZ | CAY | CAX | 1.9° | 0.0° |
| NAZ | CAU | CAV | CAW | 0.2° | 0.6° |
| CAU | NAZ | CAY | HAY | 178.1° | 180.0° |
| NAZ | CAU | CAV | HAV | 179.8° | 179.7° |
| CAV | CAU | NAZ | CAY | 1.4° | 0.3° |
| CAU | CAV | CAW | CAX | 1.2° | 0.5° |
| CAU | CAV | CAW | HAV | 180.0° | 179.7° |
| CAU | CAV | CAW | HAW | 178.8° | 179.7° |
| NAZ | CAY | CAX | HAY | 180.0° | 180.0° |
| NAZ | CAY | CAX | CAW | 0.8° | 0.1° |
| NAZ | CAY | CAX | HAX | 179.2° | 179.9° |
| CAY | CAX | CAW | HAX | 180.0° | 180.0° |
| CAY | CAX | CAW | CAV | 0.7° | 0.2° |
| CAY | CAX | CAW | HAW | 179.3° | 180.0° |
| CAX | CAW | CAV | HAW | 180.0° | 179.8° |
| CAW | CAX | CAY | HAY | 179.2° | 180.0° |
| CAX | CAW | CAV | HAV | 178.7° | 179.7° |
| CAV | CAW | CAX | HAX | 179.3° | 179.8° |
| H5 | C5 | C6 | H6 | 1.2° | 0.0° |
| HAC | CAC | CAD | HAD | 0.1° | 0.0° |
| HAD | CAD | CAE | HAE | 0.4° | 0.0° |
| HAE | CAE | CAF | HAF | 0.6° | 0.0° |
| HAY | CAY | CAX | HAX | 0.8° | 0.0° |
| HAX | CAX | CAW | HAW | 0.7° | 0.0° |
| HAW | CAW | CAV | HAV | 1.3° | 0.1° |
