62K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | N1 | doub | 1.31Å | 1.35Å | |
| N1 | N2 | sing | 1.29Å | 1.26Å | |
| CAW | S1 | sing | 1.76Å | 1.74Å | |
| OAG | S1 | doub | 1.42Å | 1.47Å | |
| S1 | OAF | doub | 1.42Å | 1.49Å | |
| S1 | N3 | sing | 1.66Å | 1.61Å | |
| N2 | CAU | sing | 1.40Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| N5 | CAZ | sing | 1.39Å | 1.35Å | |
| N5 | CAX | sing | 1.34Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| CAA | CBB | sing | 1.53Å | 1.55Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CBB | CAB | sing | 1.53Å | 1.53Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAD | CAT | doub | 1.22Å | 1.23Å | |
| OAE | CAX | doub | 1.22Å | 1.24Å | |
| CAU | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAU | CAI | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAW | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAM | CAL | doub | 1.37Å | 1.40Å | Aromatic |
| CAL | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAZ | sing | 1.39Å | 1.41Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CBA | CAN | sing | 1.39Å | 1.41Å | Aromatic |
| CAV | CAN | doub | 1.40Å | 1.41Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| OAS | CAO | sing | 1.45Å | 1.46Å | |
| CAO | CBB | sing | 1.53Å | 1.54Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAT | OAS | sing | 1.35Å | 1.35Å | |
| CAV | CAT | sing | 1.48Å | 1.53Å | |
| CAX | CAY | sing | 1.47Å | 1.39Å | |
| CBA | CAY | sing | 1.48Å | 1.40Å | |
| CAZ | CBA | doub | 1.40Å | 1.40Å | Aromatic |
| CBB | HBB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAY | N1 | N2 | 123.4° | 120.0° |
| N1 | CAY | CAX | 125.9° | 127.6° |
| N1 | CAY | CBA | 127.7° | 127.5° |
| N1 | N2 | CAU | 124.3° | 120.0° |
| N1 | N2 | HN2 | 117.8° | 120.0° |
| CAW | S1 | OAG | 107.2° | 106.4° |
| CAW | S1 | OAF | 110.2° | 106.4° |
| CAW | S1 | N3 | 109.9° | 107.2° |
| S1 | CAW | CAJ | 119.4° | 119.9° |
| S1 | CAW | CAK | 120.2° | 119.9° |
| OAG | S1 | OAF | 108.2° | 123.1° |
| OAG | S1 | N3 | 110.3° | 106.4° |
| OAF | S1 | N3 | 110.9° | 106.4° |
| S1 | N3 | HN3 | 109.5° | 120.0° |
| S1 | N3 | HN3A | 109.5° | 120.0° |
| CAU | N2 | HN2 | 117.8° | 120.0° |
| N2 | CAU | CAH | 119.9° | 120.1° |
| N2 | CAU | CAI | 120.4° | 120.1° |
| HN3 | N3 | HN3A | 109.4° | 120.0° |
| CAZ | N5 | CAX | 108.6° | 111.5° |
| CAZ | N5 | HN5 | 125.7° | 124.2° |
| N5 | CAZ | CAM | 130.5° | 131.5° |
| N5 | CAZ | CBA | 108.8° | 109.2° |
| CAX | N5 | HN5 | 125.7° | 124.2° |
| N5 | CAX | OAE | 125.4° | 126.0° |
| N5 | CAX | CAY | 109.9° | 108.0° |
| CBB | CAA | HAA | 109.5° | 109.5° |
| CBB | CAA | HAAA | 109.4° | 109.5° |
| CBB | CAA | HAAB | 109.4° | 109.5° |
| CAA | CBB | CAB | 109.6° | 109.5° |
| CAA | CBB | CAO | 111.1° | 109.5° |
| CAA | CBB | HBB | 108.6° | 109.4° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CBB | CAB | HAB | 109.5° | 109.4° |
| CBB | CAB | HABA | 109.5° | 109.5° |
| CBB | CAB | HABB | 109.4° | 109.5° |
| CAB | CBB | CAO | 110.5° | 109.5° |
| CAB | CBB | HBB | 109.2° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.4° | 109.5° |
| OAD | CAT | OAS | 122.3° | 120.1° |
| OAD | CAT | CAV | 120.9° | 120.0° |
| OAE | CAX | CAY | 124.6° | 126.0° |
| CAU | CAH | CAJ | 120.8° | 119.9° |
| CAU | CAH | HAH | 119.6° | 120.0° |
| CAH | CAU | CAI | 118.8° | 119.9° |
| CAJ | CAH | HAH | 119.6° | 120.0° |
| CAH | CAJ | CAW | 119.4° | 120.1° |
| CAH | CAJ | HAJ | 120.3° | 119.9° |
| CAU | CAI | CAK | 120.7° | 119.9° |
| CAU | CAI | HAI | 119.7° | 120.1° |
| CAK | CAI | HAI | 119.7° | 120.0° |
| CAI | CAK | CAW | 119.6° | 120.1° |
| CAI | CAK | HAK | 120.2° | 120.0° |
| CAW | CAJ | HAJ | 120.3° | 120.0° |
| CAJ | CAW | CAK | 120.3° | 120.2° |
| CAW | CAK | HAK | 120.2° | 120.0° |
| CAM | CAL | CAV | 118.9° | 120.5° |
| CAM | CAL | HAL | 120.6° | 119.8° |
| CAL | CAM | CAZ | 120.1° | 120.3° |
| CAL | CAM | HAM | 120.0° | 119.9° |
| CAV | CAL | HAL | 120.6° | 119.8° |
| CAL | CAV | CAN | 121.1° | 119.7° |
| CAL | CAV | CAT | 120.0° | 120.1° |
| CAZ | CAM | HAM | 120.0° | 119.8° |
| CAM | CAZ | CBA | 120.7° | 119.3° |
| CBA | CAN | CAV | 119.4° | 119.7° |
| CBA | CAN | HAN | 120.3° | 120.1° |
| CAN | CBA | CAY | 133.6° | 133.2° |
| CAN | CBA | CAZ | 119.7° | 120.5° |
| CAV | CAN | HAN | 120.3° | 120.2° |
| CAN | CAV | CAT | 118.8° | 120.1° |
| OAS | CAO | CBB | 105.7° | 109.5° |
| OAS | CAO | HAO | 110.7° | 109.5° |
| OAS | CAO | HAOA | 110.8° | 109.5° |
| CAO | OAS | CAT | 118.7° | 117.0° |
| CBB | CAO | HAO | 110.7° | 109.4° |
| CBB | CAO | HAOA | 110.7° | 109.5° |
| CAO | CBB | HBB | 107.7° | 109.5° |
| HAO | CAO | HAOA | 108.2° | 109.4° |
| OAS | CAT | CAV | 116.6° | 120.0° |
| CAX | CAY | CBA | 106.0° | 104.9° |
| CAY | CBA | CAZ | 106.6° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAY | N1 | N2 | CAU | 175.9° | 180.0° |
| CAY | N1 | N2 | HN2 | 4.1° | 0.1° |
| N1 | CAY | CAX | N5 | 172.1° | 180.0° |
| N1 | CAY | CAX | OAE | 4.2° | 0.1° |
| N1 | CAY | CBA | CAN | 9.9° | 0.0° |
| N1 | CAY | CAX | CBA | 172.8° | 180.0° |
| N1 | CAY | CBA | CAZ | 174.2° | 179.9° |
| N1 | N2 | CAU | HN2 | 180.0° | 179.9° |
| N1 | N2 | CAU | CAH | 167.5° | 180.0° |
| N1 | N2 | CAU | CAI | 23.1° | 0.1° |
| N2 | N1 | CAY | CAX | 0.4° | 0.1° |
| N2 | N1 | CAY | CBA | 171.5° | 180.0° |
| CAW | S1 | OAG | OAF | 118.9° | 123.0° |
| CAW | S1 | OAG | N3 | 119.7° | 114.1° |
| CAW | S1 | OAF | N3 | 122.0° | 114.1° |
| CAW | S1 | N3 | HN3 | 180.0° | 0.0° |
| CAW | S1 | N3 | HN3A | 60.0° | 180.0° |
| S1 | CAW | CAJ | CAH | 176.5° | 179.9° |
| S1 | CAW | CAK | CAI | 176.4° | 179.5° |
| S1 | CAW | CAJ | CAK | 177.2° | 179.9° |
| S1 | CAW | CAJ | HAJ | 3.5° | 0.1° |
| S1 | CAW | CAK | HAK | 3.5° | 0.4° |
| OAG | S1 | OAF | N3 | 121.1° | 122.9° |
| OAG | S1 | N3 | HN3 | 62.0° | 113.6° |
| OAG | S1 | N3 | HN3A | 58.0° | 66.4° |
| OAG | S1 | CAW | CAJ | 82.2° | 156.4° |
| OAG | S1 | CAW | CAK | 95.1° | 23.5° |
| OAF | S1 | N3 | HN3 | 57.9° | 113.6° |
| OAF | S1 | N3 | HN3A | 177.8° | 66.4° |
| OAF | S1 | CAW | CAJ | 35.4° | 23.5° |
| OAF | S1 | CAW | CAK | 147.4° | 156.4° |
| S1 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N3 | S1 | CAW | CAJ | 157.9° | 90.0° |
| N3 | S1 | CAW | CAK | 24.9° | 90.0° |
| N2 | CAU | CAH | CAI | 169.6° | 179.9° |
| N2 | CAU | CAH | CAJ | 176.0° | 180.0° |
| N2 | CAU | CAH | HAH | 3.9° | 0.2° |
| N2 | CAU | CAI | CAK | 176.0° | 179.5° |
| N2 | CAU | CAI | HAI | 4.0° | 0.3° |
| HN2 | N2 | CAU | CAH | 12.5° | 0.1° |
| HN2 | N2 | CAU | CAI | 156.9° | 180.0° |
| CAZ | N5 | CAX | HN5 | 180.0° | 179.8° |
| CAZ | N5 | CAX | OAE | 179.0° | 180.0° |
| N5 | CAZ | CAM | CAL | 177.6° | 179.9° |
| N5 | CAZ | CAM | CBA | 179.8° | 179.9° |
| N5 | CAZ | CAM | HAM | 2.4° | 0.1° |
| N5 | CAZ | CBA | CAN | 179.9° | 180.0° |
| CAZ | N5 | CAX | CAY | 2.7° | 0.1° |
| N5 | CAZ | CBA | CAY | 3.3° | 0.1° |
| N5 | CAX | OAE | CAY | 175.7° | 180.0° |
| CAX | N5 | CAZ | CAM | 176.5° | 179.9° |
| N5 | CAX | CAY | CBA | 0.7° | 0.0° |
| CAX | N5 | CAZ | CBA | 3.7° | 0.1° |
| HN5 | N5 | CAX | OAE | 1.0° | 0.2° |
| HN5 | N5 | CAZ | CAM | 3.6° | 0.1° |
| HN5 | N5 | CAX | CAY | 177.2° | 179.8° |
| HN5 | N5 | CAZ | CBA | 176.2° | 179.7° |
| CBB | CAA | HAA | HAAA | 120.0° | 120.0° |
| CBB | CAA | HAA | HAAB | 120.0° | 120.0° |
| CBB | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CBB | CAB | CAO | 122.8° | 120.0° |
| CAA | CBB | CAB | HBB | 118.9° | 119.9° |
| CAA | CBB | CAB | HAB | 180.0° | 60.0° |
| CAA | CBB | CAB | HABA | 60.0° | 180.0° |
| CAA | CBB | CAB | HABB | 60.0° | 60.0° |
| CAA | CBB | CAO | OAS | 61.0° | 64.9° |
| CAA | CBB | CAO | HBB | 118.8° | 120.0° |
| CAA | CBB | CAO | HAO | 59.0° | 55.0° |
| CAA | CBB | CAO | HAOA | 179.0° | 175.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CBB | CAB | 180.0° | 180.0° |
| HAA | CAA | CBB | CAO | 57.5° | 60.0° |
| HAA | CAA | CBB | HBB | 60.7° | 60.0° |
| HAAA | CAA | CBB | CAB | 60.0° | 60.0° |
| HAAA | CAA | CBB | CAO | 177.6° | 60.0° |
| HAAA | CAA | CBB | HBB | 59.3° | 180.0° |
| HAAB | CAA | CBB | CAB | 60.0° | 60.0° |
| HAAB | CAA | CBB | CAO | 62.4° | 180.0° |
| HAAB | CAA | CBB | HBB | 179.3° | 60.0° |
| CBB | CAB | HAB | HABA | 120.0° | 120.0° |
| CBB | CAB | HAB | HABB | 120.0° | 120.0° |
| CBB | CAB | HABA | HABB | 119.9° | 120.0° |
| CAB | CBB | CAO | OAS | 61.0° | 175.0° |
| CAB | CBB | CAO | HBB | 119.2° | 120.0° |
| CAB | CBB | CAO | HAO | 179.0° | 65.0° |
| CAB | CBB | CAO | HAOA | 59.0° | 54.9° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CBB | CAO | 57.2° | 60.1° |
| HAB | CAB | CBB | HBB | 61.1° | 179.9° |
| HABA | CAB | CBB | CAO | 62.8° | 60.0° |
| HABA | CAB | CBB | HBB | 178.8° | 60.0° |
| HABB | CAB | CBB | CAO | 177.2° | 180.0° |
| HABB | CAB | CBB | HBB | 58.9° | 60.0° |
| OAD | CAT | CAV | CAL | 8.2° | 180.0° |
| OAD | CAT | CAV | CAN | 171.8° | 0.1° |
| OAD | CAT | OAS | CAO | 3.3° | 0.1° |
| OAD | CAT | OAS | CAV | 174.9° | 179.9° |
| OAE | CAX | CAY | CBA | 177.0° | 180.0° |
| CAU | CAH | CAJ | HAH | 180.0° | 179.7° |
| CAH | CAU | CAI | CAK | 6.5° | 0.6° |
| CAH | CAU | CAI | HAI | 173.5° | 179.7° |
| CAU | CAH | CAJ | CAW | 3.6° | 0.2° |
| CAU | CAH | CAJ | HAJ | 176.4° | 179.7° |
| CAJ | CAH | CAU | CAI | 6.4° | 0.1° |
| CAH | CAJ | CAW | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAW | CAK | 0.7° | 0.0° |
| HAH | CAH | CAU | CAI | 173.5° | 179.7° |
| HAH | CAH | CAJ | CAW | 176.3° | 180.0° |
| HAH | CAH | CAJ | HAJ | 3.7° | 0.0° |
| CAU | CAI | CAK | HAI | 180.0° | 179.2° |
| CAU | CAI | CAK | CAW | 3.7° | 0.8° |
| CAU | CAI | CAK | HAK | 176.3° | 179.3° |
| CAI | CAK | CAW | CAJ | 0.8° | 0.5° |
| CAI | CAK | CAW | HAK | 180.0° | 179.9° |
| HAI | CAI | CAK | CAW | 176.3° | 180.0° |
| HAI | CAI | CAK | HAK | 3.7° | 0.1° |
| CAJ | CAW | CAK | HAK | 179.2° | 179.5° |
| HAJ | CAJ | CAW | CAK | 179.3° | 180.0° |
| CAM | CAL | CAV | HAL | 180.0° | 180.0° |
| CAL | CAM | CAZ | HAM | 180.0° | 180.0° |
| CAM | CAL | CAV | CAN | 4.0° | 0.0° |
| CAM | CAL | CAV | CAT | 176.0° | 180.0° |
| CAL | CAM | CAZ | CBA | 2.1° | 0.1° |
| CAV | CAL | CAM | CAZ | 4.3° | 0.0° |
| CAV | CAL | CAM | HAM | 175.7° | 180.0° |
| CAL | CAV | CAN | CBA | 1.6° | 0.0° |
| CAL | CAV | CAN | CAT | 179.9° | 180.0° |
| CAL | CAV | CAN | HAN | 178.4° | 180.0° |
| CAL | CAV | CAT | OAS | 176.8° | 0.1° |
| HAL | CAL | CAM | CAZ | 175.8° | 180.0° |
| HAL | CAL | CAM | HAM | 4.3° | 0.0° |
| HAL | CAL | CAV | CAN | 176.0° | 180.0° |
| HAL | CAL | CAV | CAT | 4.0° | 0.0° |
| CAM | CAZ | CBA | CAN | 0.3° | 0.1° |
| CAM | CAZ | CBA | CAY | 176.9° | 180.0° |
| HAM | CAM | CAZ | CBA | 177.9° | 179.9° |
| CBA | CAN | CAV | HAN | 180.0° | 180.0° |
| CBA | CAN | CAV | CAT | 178.4° | 180.0° |
| CAN | CBA | CAY | CAX | 177.5° | 180.0° |
| CAN | CBA | CAY | CAZ | 175.9° | 180.0° |
| CAN | CAV | CAT | OAS | 3.2° | 180.0° |
| CAV | CAN | CBA | CAY | 176.0° | 180.0° |
| CAV | CAN | CBA | CAZ | 0.6° | 0.0° |
| HAN | CAN | CAV | CAT | 1.6° | 0.0° |
| HAN | CAN | CBA | CAY | 3.9° | 0.0° |
| HAN | CAN | CBA | CAZ | 179.4° | 180.0° |
| OAS | CAO | CBB | HAO | 120.0° | 120.0° |
| OAS | CAO | CBB | HAOA | 120.0° | 120.1° |
| OAS | CAO | HAO | HAOA | 121.6° | 120.0° |
| CAO | OAS | CAT | CAV | 178.2° | 180.0° |
| OAS | CAO | CBB | HBB | 179.8° | 55.0° |
| CBB | CAO | HAO | HAOA | 121.5° | 120.0° |
| CBB | CAO | OAS | CAT | 176.5° | 180.0° |
| HAO | CAO | OAS | CAT | 56.5° | 60.1° |
| HAO | CAO | CBB | HBB | 59.8° | 175.0° |
| HAOA | CAO | OAS | CAT | 63.6° | 59.9° |
| HAOA | CAO | CBB | HBB | 60.2° | 65.1° |
| CAX | CAY | CBA | CAZ | 1.6° | 0.0° |
