IBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | NAD | sing | 1.38Å | 1.32Å | |
| N3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | SAT | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.42Å | Aromatic |
| C5 | CAJ | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | CBA | sing | 1.48Å | 1.42Å | Aromatic |
| CAA | CAK | sing | 1.53Å | 1.53Å | |
| CAB | CAL | sing | 1.53Å | 1.53Å | |
| CAC | CAM | sing | 1.53Å | 1.54Å | |
| OAE | CAU | doub | 1.22Å | 1.24Å | |
| CLAF | CAW | sing | 1.74Å | 1.74Å | |
| CLAG | CAX | sing | 1.74Å | 1.73Å | |
| CAH | CAW | doub | 1.38Å | 1.38Å | Aromatic |
| CAH | CAX | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAY | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CBA | sing | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAZ | doub | 1.34Å | 1.36Å | Aromatic |
| CAK | NAR | sing | 1.47Å | 1.47Å | |
| CAL | NBE | sing | 1.47Å | 1.47Å | |
| CAM | NBE | sing | 1.47Å | 1.48Å | |
| CAN | CAO | sing | 1.53Å | 1.53Å | |
| CAN | OAS | sing | 1.43Å | 1.44Å | |
| CAO | NBE | sing | 1.47Å | 1.48Å | |
| NAR | CAU | sing | 1.35Å | 1.34Å | |
| OAS | CAY | sing | 1.36Å | 1.35Å | |
| SAT | CAZ | sing | 1.76Å | 1.69Å | Aromatic |
| CAU | CAZ | sing | 1.47Å | 1.54Å | |
| CAW | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | CBA | doub | 1.40Å | 1.41Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAA | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| NAR | HNAR | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.7° | 121.2° |
| N1 | C2 | N3 | 121.1° | 122.1° |
| N1 | C2 | NAD | 120.3° | 119.0° |
| N1 | C6 | C5 | 118.6° | 119.0° |
| N1 | C6 | CBA | 119.7° | 120.5° |
| N3 | C2 | NAD | 118.6° | 118.9° |
| C2 | N3 | C4 | 121.0° | 121.1° |
| C2 | NAD | HNAD | 109.5° | 120.0° |
| C2 | NAD | HNAA | 109.5° | 120.0° |
| N3 | C4 | C5 | 119.6° | 119.2° |
| N3 | C4 | SAT | 131.0° | 131.3° |
| C5 | C4 | SAT | 109.3° | 109.5° |
| C4 | C5 | C6 | 118.0° | 117.4° |
| C4 | C5 | CAJ | 111.3° | 112.7° |
| C4 | SAT | CAZ | 93.0° | 91.6° |
| C6 | C5 | CAJ | 130.7° | 129.9° |
| C5 | C6 | CBA | 121.7° | 120.5° |
| C5 | CAJ | CAZ | 116.0° | 115.6° |
| C5 | CAJ | HAJ | 122.0° | 122.2° |
| C6 | CBA | CAI | 123.2° | 120.1° |
| C6 | CBA | CAX | 119.6° | 120.1° |
| CAA | CAK | NAR | 109.7° | 109.5° |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAA | HAAA | 109.5° | 109.5° |
| CAK | CAA | HAAB | 109.4° | 109.5° |
| CAA | CAK | HAK | 109.4° | 109.4° |
| CAA | CAK | HAKA | 109.4° | 109.4° |
| CAB | CAL | NBE | 110.6° | 109.5° |
| CAL | CAB | HAB | 109.5° | 109.5° |
| CAL | CAB | HABA | 109.5° | 109.5° |
| CAL | CAB | HABB | 109.5° | 109.5° |
| CAB | CAL | HAL | 109.1° | 109.5° |
| CAB | CAL | HALA | 109.1° | 109.5° |
| CAC | CAM | NBE | 110.8° | 109.5° |
| CAM | CAC | HAC | 109.5° | 109.5° |
| CAM | CAC | HACA | 109.5° | 109.4° |
| CAM | CAC | HACB | 109.4° | 109.4° |
| CAC | CAM | HAM | 109.1° | 109.4° |
| CAC | CAM | HAMA | 109.1° | 109.5° |
| OAE | CAU | NAR | 123.4° | 120.0° |
| OAE | CAU | CAZ | 120.1° | 120.0° |
| CLAF | CAW | CAH | 119.4° | 119.9° |
| CLAF | CAW | CAY | 121.3° | 119.9° |
| CLAG | CAX | CAH | 115.4° | 120.0° |
| CLAG | CAX | CBA | 122.6° | 120.0° |
| CAW | CAH | CAX | 120.2° | 120.2° |
| CAH | CAW | CAY | 119.3° | 120.2° |
| CAW | CAH | HAH | 119.9° | 119.9° |
| CAH | CAX | CBA | 121.9° | 119.9° |
| CAX | CAH | HAH | 119.9° | 119.9° |
| CAY | CAI | CBA | 120.5° | 119.9° |
| CAI | CAY | OAS | 122.3° | 120.0° |
| CAI | CAY | CAW | 120.9° | 120.0° |
| CAY | CAI | HAI | 119.8° | 120.0° |
| CAI | CBA | CAX | 117.2° | 119.8° |
| CBA | CAI | HAI | 119.8° | 120.1° |
| CAJ | CAZ | SAT | 110.3° | 110.7° |
| CAJ | CAZ | CAU | 125.1° | 124.7° |
| CAZ | CAJ | HAJ | 122.0° | 122.2° |
| CAK | NAR | CAU | 120.4° | 120.0° |
| NAR | CAK | HAK | 109.4° | 109.5° |
| NAR | CAK | HAKA | 109.4° | 109.5° |
| CAK | NAR | HNAR | 119.8° | 120.0° |
| CAL | NBE | CAM | 112.7° | 110.9° |
| CAL | NBE | CAO | 111.6° | 111.0° |
| NBE | CAL | HAL | 109.1° | 109.5° |
| NBE | CAL | HALA | 109.1° | 109.5° |
| CAM | NBE | CAO | 110.5° | 111.0° |
| NBE | CAM | HAM | 109.1° | 109.4° |
| NBE | CAM | HAMA | 109.0° | 109.5° |
| CAO | CAN | OAS | 108.5° | 109.4° |
| CAN | CAO | NBE | 108.4° | 109.5° |
| CAO | CAN | HAN | 109.8° | 109.5° |
| CAO | CAN | HANA | 109.8° | 109.5° |
| CAN | CAO | HAO | 109.8° | 109.5° |
| CAN | CAO | HAOA | 109.8° | 109.5° |
| CAN | OAS | CAY | 114.0° | 117.0° |
| OAS | CAN | HAN | 109.8° | 109.5° |
| OAS | CAN | HANA | 109.8° | 109.5° |
| NBE | CAO | HAO | 109.8° | 109.5° |
| NBE | CAO | HAOA | 109.9° | 109.5° |
| NAR | CAU | CAZ | 116.5° | 120.0° |
| CAU | NAR | HNAR | 119.8° | 120.1° |
| OAS | CAY | CAW | 116.8° | 120.0° |
| SAT | CAZ | CAU | 124.6° | 124.7° |
| HAA | CAA | HAAA | 109.4° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HNAD | NAD | HNAA | 109.5° | 120.0° |
| HAK | CAK | HAKA | 109.6° | 109.5° |
| HAL | CAL | HALA | 109.8° | 109.4° |
| HAM | CAM | HAMA | 109.9° | 109.5° |
| HAN | CAN | HANA | 109.1° | 109.4° |
| HAO | CAO | HAOA | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAD | 179.4° | 180.0° |
| N1 | C2 | N3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| C2 | N1 | C6 | CBA | 178.6° | 180.0° |
| N1 | C2 | NAD | HNAD | 0.0° | 0.0° |
| N1 | C2 | NAD | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.1° |
| C6 | N1 | C2 | NAD | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.2° | 0.1° |
| N1 | C6 | C5 | CBA | 178.3° | 179.9° |
| N1 | C6 | C5 | CAJ | 179.8° | 180.0° |
| N1 | C6 | CBA | CAI | 120.7° | 131.3° |
| N1 | C6 | CBA | CAX | 61.9° | 48.7° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| C2 | N3 | C4 | SAT | 179.4° | 180.0° |
| N3 | C2 | NAD | HNAD | 179.4° | 180.0° |
| N3 | C2 | NAD | HNAA | 60.6° | 0.0° |
| NAD | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | NAD | HNAD | HNAA | 120.0° | 180.0° |
| N3 | C4 | C5 | SAT | 179.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | C5 | CAJ | 179.9° | 180.0° |
| N3 | C4 | SAT | CAZ | 179.8° | 179.9° |
| C4 | C5 | C6 | CAJ | 179.6° | 179.9° |
| C4 | C5 | C6 | CBA | 178.5° | 180.0° |
| C4 | C5 | CAJ | CAZ | 0.1° | 0.0° |
| C5 | C4 | SAT | CAZ | 1.4° | 0.0° |
| C4 | C5 | CAJ | HAJ | 179.9° | 180.0° |
| SAT | C4 | C5 | C6 | 179.4° | 180.0° |
| SAT | C4 | C5 | CAJ | 1.0° | 0.0° |
| C4 | SAT | CAZ | CAJ | 1.5° | 0.0° |
| C4 | SAT | CAZ | CAU | 179.7° | 180.0° |
| C5 | C6 | CBA | CAI | 61.0° | 48.8° |
| C6 | C5 | CAJ | CAZ | 179.5° | 179.9° |
| C5 | C6 | CBA | CAX | 116.3° | 131.2° |
| C6 | C5 | CAJ | HAJ | 0.5° | 0.1° |
| CAJ | C5 | C6 | CBA | 1.9° | 0.1° |
| C5 | CAJ | CAZ | HAJ | 180.0° | 180.0° |
| C5 | CAJ | CAZ | SAT | 1.2° | 0.0° |
| C5 | CAJ | CAZ | CAU | 179.9° | 180.0° |
| C6 | CBA | CAX | CLAG | 2.2° | 0.0° |
| C6 | CBA | CAX | CAH | 178.2° | 179.9° |
| C6 | CBA | CAI | CAY | 177.8° | 180.0° |
| C6 | CBA | CAI | CAX | 177.4° | 180.0° |
| C6 | CBA | CAI | HAI | 2.2° | 0.0° |
| CAA | CAK | NAR | HAK | 120.0° | 120.0° |
| CAA | CAK | NAR | HAKA | 120.0° | 120.0° |
| CAA | CAK | NAR | CAU | 136.7° | 180.0° |
| CAK | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAK | HAK | HAKA | 119.9° | 119.9° |
| CAA | CAK | NAR | HNAR | 43.2° | 0.0° |
| CAB | CAL | NBE | HAL | 120.0° | 120.0° |
| CAB | CAL | NBE | HALA | 120.0° | 120.1° |
| CAB | CAL | NBE | CAM | 124.1° | 54.8° |
| CAB | CAL | NBE | CAO | 110.9° | 69.2° |
| CAL | CAB | HAB | HABA | 120.0° | 120.0° |
| CAL | CAB | HAB | HABB | 120.0° | 120.1° |
| CAL | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAL | HAL | HALA | 119.6° | 120.0° |
| CAC | CAM | NBE | CAL | 24.5° | 66.1° |
| CAC | CAM | NBE | HAM | 120.0° | 119.9° |
| CAC | CAM | NBE | HAMA | 120.0° | 120.1° |
| CAC | CAM | NBE | CAO | 101.0° | 170.0° |
| CAM | CAC | HAC | HACA | 120.0° | 120.0° |
| CAM | CAC | HAC | HACB | 120.0° | 120.0° |
| CAM | CAC | HACA | HACB | 120.0° | 119.9° |
| CAC | CAM | HAM | HAMA | 119.5° | 120.0° |
| OAE | CAU | CAZ | CAJ | 22.8° | 0.0° |
| OAE | CAU | NAR | CAK | 1.7° | 0.0° |
| OAE | CAU | NAR | CAZ | 178.3° | 180.0° |
| OAE | CAU | CAZ | SAT | 158.5° | 179.9° |
| OAE | CAU | NAR | HNAR | 178.2° | 180.0° |
| CLAF | CAW | CAH | CAY | 179.9° | 180.0° |
| CLAF | CAW | CAH | CAX | 179.8° | 180.0° |
| CLAF | CAW | CAY | CAI | 179.5° | 180.0° |
| CLAF | CAW | CAY | OAS | 0.1° | 0.0° |
| CLAF | CAW | CAH | HAH | 0.1° | 0.4° |
| CLAG | CAX | CAH | CAW | 179.9° | 179.9° |
| CLAG | CAX | CAH | CBA | 179.6° | 180.0° |
| CLAG | CAX | CBA | CAI | 179.7° | 180.0° |
| CLAG | CAX | CAH | HAH | 0.1° | 0.3° |
| CAW | CAH | CAX | HAH | 180.0° | 179.6° |
| CAH | CAW | CAY | CAI | 0.4° | 0.0° |
| CAH | CAW | CAY | OAS | 179.8° | 179.9° |
| CAW | CAH | CAX | CBA | 0.5° | 0.1° |
| CAH | CAX | CBA | CAI | 0.7° | 0.0° |
| CAX | CAH | CAW | CAY | 0.1° | 0.1° |
| CAY | CAI | CBA | HAI | 180.0° | 180.0° |
| CAI | CAY | OAS | CAN | 4.9° | 0.0° |
| CAI | CAY | OAS | CAW | 179.4° | 180.0° |
| CAY | CAI | CBA | CAX | 0.4° | 0.0° |
| CBA | CAI | CAY | OAS | 179.5° | 180.0° |
| CBA | CAI | CAY | CAW | 0.2° | 0.0° |
| CAJ | CAZ | CAU | NAR | 158.9° | 180.0° |
| CAJ | CAZ | SAT | CAU | 178.9° | 179.9° |
| CAK | NAR | CAU | HNAR | 180.0° | 180.0° |
| CAK | NAR | CAU | CAZ | 180.0° | 180.0° |
| NAR | CAK | CAA | HAA | 180.0° | 59.9° |
| NAR | CAK | CAA | HAAA | 60.0° | 60.0° |
| NAR | CAK | CAA | HAAB | 60.0° | 180.0° |
| NAR | CAK | HAK | HAKA | 119.9° | 120.1° |
| CAL | NBE | CAM | CAO | 125.6° | 123.9° |
| CAL | NBE | CAO | CAN | 115.3° | 75.9° |
| NBE | CAL | CAB | HAB | 180.0° | 53.9° |
| NBE | CAL | CAB | HABA | 60.0° | 66.1° |
| NBE | CAL | CAB | HABB | 60.0° | 174.0° |
| NBE | CAL | HAL | HALA | 119.5° | 120.0° |
| CAL | NBE | CAM | HAM | 144.5° | 174.0° |
| CAL | NBE | CAM | HAMA | 95.5° | 54.0° |
| CAL | NBE | CAO | HAO | 124.7° | 44.1° |
| CAL | NBE | CAO | HAOA | 4.7° | 164.1° |
| CAM | NBE | CAO | CAN | 118.4° | 160.2° |
| NBE | CAM | CAC | HAC | 180.0° | 60.0° |
| NBE | CAM | CAC | HACA | 60.0° | 60.1° |
| NBE | CAM | CAC | HACB | 60.0° | 180.0° |
| CAM | NBE | CAL | HAL | 115.8° | 174.8° |
| CAM | NBE | CAL | HALA | 4.2° | 65.3° |
| NBE | CAM | HAM | HAMA | 119.5° | 120.0° |
| CAM | NBE | CAO | HAO | 1.6° | 79.8° |
| CAM | NBE | CAO | HAOA | 121.6° | 40.2° |
| CAO | CAN | OAS | HAN | 120.0° | 120.0° |
| CAO | CAN | OAS | HANA | 120.0° | 120.0° |
| CAN | CAO | NBE | HAO | 120.0° | 120.0° |
| CAN | CAO | NBE | HAOA | 120.0° | 120.0° |
| CAO | CAN | OAS | CAY | 173.3° | 180.0° |
| CAO | CAN | HAN | HANA | 120.4° | 120.0° |
| CAN | CAO | HAO | HAOA | 120.4° | 120.0° |
| OAS | CAN | CAO | NBE | 69.3° | 65.2° |
| CAN | OAS | CAY | CAW | 174.4° | 180.0° |
| OAS | CAN | HAN | HANA | 120.4° | 120.0° |
| OAS | CAN | CAO | HAO | 170.7° | 174.8° |
| OAS | CAN | CAO | HAOA | 50.7° | 54.8° |
| CAO | NBE | CAL | HAL | 9.1° | 50.8° |
| CAO | NBE | CAL | HALA | 129.2° | 170.8° |
| CAO | NBE | CAM | HAM | 19.0° | 50.0° |
| CAO | NBE | CAM | HAMA | 138.9° | 69.9° |
| NBE | CAO | CAN | HAN | 170.7° | 174.8° |
| NBE | CAO | CAN | HANA | 50.7° | 54.8° |
| NBE | CAO | HAO | HAOA | 120.5° | 120.0° |
| NAR | CAU | CAZ | SAT | 19.9° | 0.1° |
| CAU | NAR | CAK | HAK | 103.3° | 60.0° |
| CAU | NAR | CAK | HAKA | 16.8° | 60.0° |
| OAS | CAY | CAI | HAI | 0.5° | 0.0° |
| CAY | OAS | CAN | HAN | 66.7° | 60.0° |
| CAY | OAS | CAN | HANA | 53.3° | 60.0° |
| SAT | CAZ | CAJ | HAJ | 178.8° | 180.0° |
| CAU | CAZ | CAJ | HAJ | 0.1° | 0.0° |
| CAZ | CAU | NAR | HNAR | 0.0° | 0.0° |
| CAY | CAW | CAH | HAH | 180.0° | 179.7° |
| CAW | CAY | CAI | HAI | 179.8° | 180.0° |
| CBA | CAX | CAH | HAH | 179.5° | 179.7° |
| CAX | CBA | CAI | HAI | 179.6° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAK | HAK | 60.0° | 60.1° |
| HAA | CAA | CAK | HAKA | 60.0° | 180.0° |
| HAAA | CAA | CAK | HAK | 60.0° | 180.0° |
| HAAA | CAA | CAK | HAKA | 180.0° | 60.1° |
| HAAB | CAA | CAK | HAK | 180.0° | 60.0° |
| HAAB | CAA | CAK | HAKA | 60.0° | 60.0° |
| HAB | CAB | HABA | HABB | 120.0° | 119.9° |
| HAB | CAB | CAL | HAL | 60.0° | 66.1° |
| HAB | CAB | CAL | HALA | 60.0° | 174.0° |
| HABA | CAB | CAL | HAL | 60.0° | 173.9° |
| HABA | CAB | CAL | HALA | 180.0° | 54.0° |
| HABB | CAB | CAL | HAL | 180.0° | 54.0° |
| HABB | CAB | CAL | HALA | 60.0° | 66.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.1° |
| HAC | CAC | CAM | HAM | 60.0° | 60.0° |
| HAC | CAC | CAM | HAMA | 60.0° | 180.0° |
| HACA | CAC | CAM | HAM | 60.0° | 180.0° |
| HACA | CAC | CAM | HAMA | 180.0° | 60.0° |
| HACB | CAC | CAM | HAM | 180.0° | 60.0° |
| HACB | CAC | CAM | HAMA | 60.0° | 60.0° |
| HAK | CAK | NAR | HNAR | 76.8° | 120.0° |
| HAKA | CAK | NAR | HNAR | 163.2° | 120.0° |
| HAN | CAN | CAO | HAO | 50.7° | 54.8° |
| HAN | CAN | CAO | HAOA | 69.3° | 65.2° |
| HANA | CAN | CAO | HAO | 69.3° | 65.2° |
| HANA | CAN | CAO | HAOA | 170.7° | 174.8° |
