T6E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.42Å | 1.46Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.41Å | Aromatic |
| C4 | NBF | sing | 1.38Å | 1.37Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | CBB | sing | 1.46Å | 1.43Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.71Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| CBB | CAZ | sing | 1.48Å | 1.43Å | |
| CBB | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| CAZ | CAO | sing | 1.39Å | 1.43Å | Aromatic |
| CAZ | CAN | doub | 1.39Å | 1.43Å | Aromatic |
| CAO | CAM | doub | 1.38Å | 1.43Å | Aromatic |
| CAM | CAX | sing | 1.39Å | 1.44Å | Aromatic |
| CAN | CAL | sing | 1.38Å | 1.41Å | Aromatic |
| CAL | CAX | doub | 1.39Å | 1.45Å | Aromatic |
| CAX | NAT | sing | 1.40Å | 1.44Å | |
| NAT | CAV | sing | 1.35Å | 1.42Å | |
| CAV | OAD | doub | 1.22Å | 1.22Å | |
| CAV | NAU | sing | 1.35Å | 1.41Å | |
| NAU | CAY | sing | 1.40Å | 1.42Å | |
| CAY | CAP | sing | 1.39Å | 1.43Å | Aromatic |
| CAY | CAJ | doub | 1.39Å | 1.44Å | Aromatic |
| CAP | CBA | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.43Å | Aromatic |
| CAJ | F1 | sing | 1.35Å | 1.32Å | |
| CAH | CAK | doub | 1.38Å | 1.42Å | Aromatic |
| CAK | CBA | sing | 1.38Å | 1.42Å | Aromatic |
| CBA | CBG | sing | 1.51Å | 1.52Å | |
| CBG | FAF | sing | 1.40Å | 1.32Å | |
| CBG | FAG | sing | 1.40Å | 1.34Å | |
| CBG | FAE | sing | 1.40Å | 1.33Å | |
| S | C8 | sing | 1.75Å | 1.71Å | Aromatic |
| NBF | HBF1 | sing | 0.97Å | 1.00Å | |
| NBF | HBF2 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| NAT | HAT | sing | 0.97Å | 1.00Å | |
| NAU | HAU | sing | 0.97Å | 1.00Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 120.7° | 119.0° |
| C5 | C4 | NBF | 124.0° | 120.5° |
| C4 | C5 | C6 | 116.1° | 117.6° |
| C4 | C5 | CBB | 133.9° | 130.3° |
| N3 | C4 | NBF | 115.3° | 120.5° |
| C4 | N3 | C2 | 116.2° | 121.1° |
| C4 | NBF | HBF1 | 109.5° | 120.0° |
| C4 | NBF | HBF2 | 109.5° | 120.0° |
| C6 | C5 | CBB | 110.0° | 112.1° |
| C5 | C6 | N1 | 125.0° | 119.1° |
| C5 | C6 | S | 111.8° | 109.9° |
| C5 | CBB | CAZ | 126.1° | 122.8° |
| C5 | CBB | C8 | 112.7° | 114.4° |
| N1 | C6 | S | 123.2° | 131.0° |
| C6 | N1 | C2 | 113.7° | 121.0° |
| C6 | S | C8 | 91.1° | 92.4° |
| N1 | C2 | N3 | 128.3° | 122.2° |
| N1 | C2 | H2 | 115.8° | 118.9° |
| N3 | C2 | H2 | 115.8° | 118.9° |
| CAZ | CBB | C8 | 121.2° | 122.8° |
| CBB | CAZ | CAO | 125.1° | 120.0° |
| CBB | CAZ | CAN | 113.8° | 120.1° |
| CBB | C8 | S | 114.5° | 111.3° |
| CBB | C8 | H8 | 122.8° | 124.3° |
| CAO | CAZ | CAN | 121.2° | 119.9° |
| CAZ | CAO | CAM | 119.3° | 119.9° |
| CAZ | CAO | HAO | 120.3° | 120.1° |
| CAZ | CAN | CAL | 119.9° | 119.9° |
| CAZ | CAN | HAN | 120.1° | 120.1° |
| CAO | CAM | CAX | 120.0° | 120.1° |
| CAM | CAO | HAO | 120.4° | 120.0° |
| CAO | CAM | HAM | 120.0° | 120.0° |
| CAM | CAX | CAL | 119.5° | 120.1° |
| CAM | CAX | NAT | 118.4° | 119.9° |
| CAX | CAM | HAM | 120.0° | 119.9° |
| CAN | CAL | CAX | 120.2° | 120.1° |
| CAL | CAN | HAN | 120.1° | 120.0° |
| CAN | CAL | HAL | 119.9° | 120.0° |
| CAL | CAX | NAT | 122.1° | 120.0° |
| CAX | CAL | HAL | 119.9° | 120.0° |
| CAX | NAT | CAV | 130.0° | 120.0° |
| CAX | NAT | HAT | 115.0° | 120.0° |
| NAT | CAV | OAD | 124.2° | 120.0° |
| NAT | CAV | NAU | 113.8° | 120.0° |
| CAV | NAT | HAT | 115.0° | 120.0° |
| OAD | CAV | NAU | 122.0° | 120.0° |
| CAV | NAU | CAY | 124.0° | 120.0° |
| CAV | NAU | HAU | 118.0° | 120.0° |
| NAU | CAY | CAP | 122.4° | 120.0° |
| NAU | CAY | CAJ | 118.9° | 120.1° |
| CAY | NAU | HAU | 118.0° | 120.0° |
| CAP | CAY | CAJ | 118.7° | 119.9° |
| CAY | CAP | CBA | 120.0° | 119.9° |
| CAY | CAP | HAP | 120.0° | 120.0° |
| CAY | CAJ | CAH | 121.2° | 119.9° |
| CAY | CAJ | F1 | 119.5° | 120.0° |
| CAP | CBA | CAK | 121.2° | 120.1° |
| CAP | CBA | CBG | 119.5° | 119.9° |
| CBA | CAP | HAP | 120.0° | 120.1° |
| CAH | CAJ | F1 | 119.3° | 120.1° |
| CAJ | CAH | CAK | 118.8° | 120.0° |
| CAJ | CAH | HAH | 120.6° | 120.0° |
| CAH | CAK | CBA | 120.1° | 120.2° |
| CAK | CAH | HAH | 120.6° | 120.0° |
| CAH | CAK | HAK | 119.9° | 120.0° |
| CAK | CBA | CBG | 119.3° | 119.9° |
| CBA | CAK | HAK | 120.0° | 119.9° |
| CBA | CBG | FAF | 115.7° | 109.5° |
| CBA | CBG | FAG | 113.1° | 109.5° |
| CBA | CBG | FAE | 114.3° | 109.4° |
| FAF | CBG | FAG | 104.1° | 109.5° |
| FAF | CBG | FAE | 104.2° | 109.5° |
| FAG | CBG | FAE | 104.2° | 109.5° |
| S | C8 | H8 | 122.7° | 124.4° |
| HBF1 | NBF | HBF2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | NBF | 179.5° | 179.8° |
| C4 | C5 | C6 | CBB | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C4 | C5 | C6 | S | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.6° | 0.1° |
| C4 | C5 | CBB | CAZ | 2.0° | 0.0° |
| C4 | C5 | CBB | C8 | 179.9° | 180.0° |
| C5 | C4 | NBF | HBF1 | 179.5° | 3.9° |
| C5 | C4 | NBF | HBF2 | 59.4° | 176.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.1° |
| N3 | C4 | C5 | CBB | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 1.5° | 0.1° |
| N3 | C4 | NBF | HBF1 | 0.0° | 175.8° |
| N3 | C4 | NBF | HBF2 | 120.0° | 4.2° |
| C4 | N3 | C2 | H2 | 178.5° | 180.0° |
| NBF | C4 | C5 | C6 | 179.5° | 179.7° |
| NBF | C4 | C5 | CBB | 0.5° | 0.3° |
| NBF | C4 | N3 | C2 | 179.9° | 179.7° |
| C4 | NBF | HBF1 | HBF2 | 120.0° | 179.9° |
| C5 | C6 | N1 | S | 179.8° | 179.9° |
| C5 | C6 | N1 | C2 | 0.8° | 0.1° |
| C6 | C5 | CBB | CAZ | 178.0° | 179.9° |
| C6 | C5 | CBB | C8 | 0.1° | 0.0° |
| C5 | C6 | S | C8 | 0.1° | 0.1° |
| CBB | C5 | C6 | N1 | 179.9° | 180.0° |
| CBB | C5 | C6 | S | 0.0° | 0.0° |
| C5 | CBB | CAZ | C8 | 177.7° | 179.9° |
| C5 | CBB | CAZ | CAO | 109.5° | 59.0° |
| C5 | CBB | CAZ | CAN | 70.8° | 121.3° |
| C5 | CBB | C8 | S | 0.2° | 0.0° |
| C5 | CBB | C8 | H8 | 179.8° | 180.0° |
| C6 | N1 | C2 | N3 | 1.6° | 0.1° |
| N1 | C6 | S | C8 | 179.9° | 180.0° |
| C6 | N1 | C2 | H2 | 178.4° | 180.0° |
| S | C6 | N1 | C2 | 179.4° | 180.0° |
| C6 | S | C8 | CBB | 0.2° | 0.1° |
| C6 | S | C8 | H8 | 179.8° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| CBB | CAZ | CAO | CAN | 179.7° | 179.8° |
| CBB | CAZ | CAO | CAM | 179.1° | 180.0° |
| CBB | CAZ | CAN | CAL | 179.0° | 180.0° |
| CAZ | CBB | C8 | S | 178.2° | 180.0° |
| CAZ | CBB | C8 | H8 | 1.8° | 0.1° |
| CBB | CAZ | CAO | HAO | 0.9° | 0.0° |
| CBB | CAZ | CAN | HAN | 1.0° | 0.1° |
| C8 | CBB | CAZ | CAO | 72.8° | 121.0° |
| C8 | CBB | CAZ | CAN | 106.9° | 58.8° |
| CBB | C8 | S | H8 | 180.0° | 179.9° |
| CAZ | CAO | CAM | HAO | 180.0° | 180.0° |
| CAZ | CAO | CAM | CAX | 0.7° | 0.1° |
| CAO | CAZ | CAN | CAL | 0.7° | 0.2° |
| CAO | CAZ | CAN | HAN | 179.3° | 179.7° |
| CAZ | CAO | CAM | HAM | 179.3° | 180.0° |
| CAN | CAZ | CAO | CAM | 0.6° | 0.2° |
| CAZ | CAN | CAL | HAN | 180.0° | 179.9° |
| CAZ | CAN | CAL | CAX | 0.9° | 0.1° |
| CAN | CAZ | CAO | HAO | 179.4° | 179.8° |
| CAZ | CAN | CAL | HAL | 179.1° | 180.0° |
| CAO | CAM | CAX | HAM | 180.0° | 179.9° |
| CAO | CAM | CAX | CAL | 0.9° | 0.3° |
| CAO | CAM | CAX | NAT | 179.8° | 180.0° |
| CAM | CAX | CAL | CAN | 1.0° | 0.4° |
| CAM | CAX | CAL | NAT | 178.9° | 179.7° |
| CAM | CAX | NAT | CAV | 169.4° | 144.9° |
| CAX | CAM | CAO | HAO | 179.3° | 179.9° |
| CAM | CAX | CAL | HAL | 179.0° | 179.7° |
| CAM | CAX | NAT | HAT | 10.6° | 35.1° |
| CAN | CAL | CAX | HAL | 180.0° | 179.9° |
| CAN | CAL | CAX | NAT | 179.9° | 180.0° |
| CAL | CAX | NAT | CAV | 11.7° | 35.5° |
| CAX | CAL | CAN | HAN | 179.1° | 180.0° |
| CAL | CAX | CAM | HAM | 179.1° | 179.8° |
| CAL | CAX | NAT | HAT | 168.2° | 144.6° |
| CAX | NAT | CAV | HAT | 180.0° | 179.9° |
| CAX | NAT | CAV | OAD | 0.0° | 4.4° |
| CAX | NAT | CAV | NAU | 179.5° | 175.6° |
| NAT | CAX | CAM | HAM | 0.2° | 0.1° |
| NAT | CAX | CAL | HAL | 0.1° | 0.1° |
| NAT | CAV | OAD | NAU | 179.5° | 180.0° |
| NAT | CAV | NAU | CAY | 161.0° | 176.4° |
| NAT | CAV | NAU | HAU | 19.0° | 3.6° |
| OAD | CAV | NAU | CAY | 18.5° | 3.6° |
| OAD | CAV | NAT | HAT | 180.0° | 175.6° |
| OAD | CAV | NAU | HAU | 161.4° | 176.4° |
| CAV | NAU | CAY | HAU | 180.0° | 180.0° |
| CAV | NAU | CAY | CAP | 52.0° | 25.6° |
| CAV | NAU | CAY | CAJ | 128.5° | 154.1° |
| NAU | CAV | NAT | HAT | 0.4° | 4.4° |
| NAU | CAY | CAP | CAJ | 179.4° | 179.7° |
| NAU | CAY | CAP | CBA | 179.8° | 180.0° |
| NAU | CAY | CAJ | CAH | 179.5° | 179.9° |
| NAU | CAY | CAJ | F1 | 0.2° | 0.0° |
| NAU | CAY | CAP | HAP | 0.2° | 0.1° |
| CAY | CAP | CBA | HAP | 180.0° | 180.0° |
| CAP | CAY | CAJ | CAH | 0.1° | 0.3° |
| CAP | CAY | CAJ | F1 | 179.6° | 179.7° |
| CAY | CAP | CBA | CAK | 0.9° | 0.0° |
| CAY | CAP | CBA | CBG | 179.5° | 180.0° |
| CAP | CAY | NAU | HAU | 127.9° | 154.4° |
| CAJ | CAY | CAP | CBA | 0.7° | 0.3° |
| CAY | CAJ | CAH | F1 | 179.7° | 180.0° |
| CAY | CAJ | CAH | CAK | 0.4° | 0.0° |
| CAJ | CAY | NAU | HAU | 51.5° | 25.9° |
| CAJ | CAY | CAP | HAP | 179.3° | 179.7° |
| CAY | CAJ | CAH | HAH | 179.6° | 180.0° |
| CAP | CBA | CAK | CAH | 0.4° | 0.2° |
| CAP | CBA | CAK | CBG | 179.7° | 180.0° |
| CAP | CBA | CBG | FAF | 88.8° | 90.0° |
| CAP | CBA | CBG | FAG | 31.2° | 150.0° |
| CAP | CBA | CBG | FAE | 150.2° | 30.0° |
| CAP | CBA | CAK | HAK | 179.7° | 180.0° |
| CAJ | CAH | CAK | HAH | 180.0° | 180.0° |
| CAJ | CAH | CAK | CBA | 0.3° | 0.3° |
| CAJ | CAH | CAK | HAK | 179.7° | 180.0° |
| F1 | CAJ | CAH | CAK | 179.8° | 180.0° |
| F1 | CAJ | CAH | HAH | 0.1° | 0.0° |
| CAH | CAK | CBA | HAK | 180.0° | 179.7° |
| CAH | CAK | CBA | CBG | 180.0° | 179.7° |
| CAK | CBA | CBG | FAF | 90.9° | 90.0° |
| CAK | CBA | CBG | FAG | 149.1° | 30.0° |
| CAK | CBA | CBG | FAE | 30.1° | 150.0° |
| CAK | CBA | CAP | HAP | 179.1° | 180.0° |
| CBA | CAK | CAH | HAH | 179.7° | 179.7° |
| CBA | CBG | FAF | FAG | 124.7° | 120.0° |
| CBA | CBG | FAF | FAE | 126.3° | 120.0° |
| CBA | CBG | FAG | FAE | 124.7° | 119.9° |
| CBG | CBA | CAP | HAP | 0.6° | 0.0° |
| CBG | CBA | CAK | HAK | 0.0° | 0.0° |
| FAF | CBG | FAG | FAE | 108.9° | 120.0° |
| HAO | CAO | CAM | HAM | 0.7° | 0.0° |
| HAN | CAN | CAL | HAL | 0.9° | 0.1° |
| HAH | CAH | CAK | HAK | 0.3° | 0.0° |
