G6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.31Å | |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.31Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.31Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.31Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.32Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.33Å | |
| O6 | CAL | sing | 1.43Å | 1.40Å | |
| N7 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | CAS | sing | 1.48Å | 1.32Å | |
| CAL | CAM | sing | 1.53Å | 1.48Å | |
| CAM | CAN | sing | 1.53Å | 1.53Å | |
| CAM | CAR | sing | 1.53Å | 1.48Å | |
| CAN | CAO | sing | 1.53Å | 1.46Å | |
| CAO | CAP | sing | 1.53Å | 1.53Å | |
| CAP | CAQ | sing | 1.53Å | 1.54Å | |
| CAQ | CAR | sing | 1.53Å | 1.51Å | |
| CAS | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAX | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.37Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.38Å | Aromatic |
| CAW | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | SAY | sing | 1.76Å | 1.70Å | |
| SAY | OAZ | doub | 1.42Å | 1.53Å | |
| SAY | NBA | sing | 1.66Å | 1.45Å | |
| SAY | OBB | doub | 1.42Å | 1.52Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | 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 | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAQA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| NBA | HNBA | sing | 0.97Å | 1.00Å | |
| NBA | HNBB | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 117.3° | 121.1° |
| N1 | C2 | N2 | 119.7° | 118.9° |
| N1 | C2 | N3 | 120.1° | 122.3° |
| N1 | C6 | C5 | 123.4° | 118.6° |
| N1 | C6 | O6 | 124.8° | 120.7° |
| N2 | C2 | N3 | 120.2° | 118.8° |
| C2 | N2 | HN2 | 109.5° | 120.0° |
| C2 | N2 | HN2A | 109.5° | 120.0° |
| C2 | N3 | C4 | 120.5° | 120.5° |
| N3 | C4 | C5 | 119.8° | 118.7° |
| N3 | C4 | N9 | 132.6° | 134.2° |
| C5 | C4 | N9 | 107.6° | 107.2° |
| C4 | C5 | C6 | 119.1° | 118.8° |
| C4 | C5 | N7 | 109.7° | 106.3° |
| C4 | N9 | C8 | 107.3° | 109.9° |
| C6 | C5 | N7 | 131.3° | 134.9° |
| C5 | C6 | O6 | 111.9° | 120.7° |
| C5 | N7 | C8 | 105.8° | 107.0° |
| C5 | N7 | HN7 | 127.1° | 126.5° |
| C6 | O6 | CAL | 117.4° | 117.0° |
| O6 | CAL | CAM | 98.3° | 109.5° |
| O6 | CAL | HAL | 112.2° | 109.5° |
| O6 | CAL | HALA | 112.2° | 109.5° |
| N7 | C8 | N9 | 109.6° | 109.7° |
| N7 | C8 | CAS | 125.9° | 125.1° |
| C8 | N7 | HN7 | 127.1° | 126.5° |
| N9 | C8 | CAS | 124.5° | 125.2° |
| C8 | CAS | CAT | 118.5° | 120.2° |
| C8 | CAS | CAX | 121.6° | 120.1° |
| CAL | CAM | CAN | 108.0° | 109.5° |
| CAL | CAM | CAR | 107.7° | 109.5° |
| CAM | CAL | HAL | 112.2° | 109.5° |
| CAM | CAL | HALA | 112.2° | 109.4° |
| CAL | CAM | HAM | 110.3° | 109.4° |
| CAN | CAM | CAR | 111.0° | 109.5° |
| CAM | CAN | CAO | 109.4° | 109.5° |
| CAN | CAM | HAM | 109.5° | 109.5° |
| CAM | CAN | HAN | 109.5° | 109.5° |
| CAM | CAN | HANA | 109.5° | 109.5° |
| CAM | CAR | CAQ | 107.9° | 109.4° |
| CAR | CAM | HAM | 110.2° | 109.5° |
| CAM | CAR | HAR | 109.9° | 109.4° |
| CAM | CAR | HARA | 109.8° | 109.5° |
| CAN | CAO | CAP | 105.6° | 109.5° |
| CAO | CAN | HAN | 109.5° | 109.5° |
| CAO | CAN | HANA | 109.5° | 109.5° |
| CAN | CAO | HAO | 110.4° | 109.4° |
| CAN | CAO | HAOA | 110.4° | 109.5° |
| CAO | CAP | CAQ | 110.1° | 109.5° |
| CAP | CAO | HAO | 110.4° | 109.5° |
| CAP | CAO | HAOA | 110.4° | 109.5° |
| CAO | CAP | HAP | 109.3° | 109.5° |
| CAO | CAP | HAPA | 109.3° | 109.4° |
| CAP | CAQ | CAR | 109.5° | 109.5° |
| CAQ | CAP | HAP | 109.3° | 109.5° |
| CAQ | CAP | HAPA | 109.3° | 109.5° |
| CAP | CAQ | HAQ | 109.5° | 109.5° |
| CAP | CAQ | HAQA | 109.5° | 109.5° |
| CAR | CAQ | HAQ | 109.5° | 109.5° |
| CAR | CAQ | HAQA | 109.5° | 109.4° |
| CAQ | CAR | HAR | 109.8° | 109.5° |
| CAQ | CAR | HARA | 109.9° | 109.5° |
| CAT | CAS | CAX | 119.8° | 119.7° |
| CAS | CAT | CAU | 121.1° | 119.9° |
| CAS | CAT | HAT | 119.4° | 120.1° |
| CAS | CAX | CAW | 118.8° | 119.8° |
| CAS | CAX | HAX | 120.6° | 120.1° |
| CAT | CAU | CAV | 119.1° | 120.1° |
| CAU | CAT | HAT | 119.4° | 120.0° |
| CAT | CAU | HAU | 120.5° | 120.0° |
| CAU | CAV | CAW | 120.7° | 120.3° |
| CAV | CAU | HAU | 120.4° | 119.9° |
| CAU | CAV | HAV | 119.7° | 119.8° |
| CAV | CAW | CAX | 120.5° | 120.2° |
| CAV | CAW | SAY | 115.8° | 119.9° |
| CAW | CAV | HAV | 119.7° | 119.9° |
| CAX | CAW | SAY | 123.7° | 119.9° |
| CAW | CAX | HAX | 120.6° | 120.1° |
| CAW | SAY | OAZ | 108.2° | 106.4° |
| CAW | SAY | NBA | 112.0° | 107.3° |
| CAW | SAY | OBB | 110.0° | 106.4° |
| OAZ | SAY | NBA | 109.7° | 106.4° |
| OAZ | SAY | OBB | 108.3° | 123.1° |
| NBA | SAY | OBB | 108.6° | 106.4° |
| SAY | NBA | HNBA | 109.5° | 120.0° |
| SAY | NBA | HNBB | 109.5° | 120.0° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| HAL | CAL | HALA | 109.5° | 109.5° |
| HAN | CAN | HANA | 109.5° | 109.4° |
| HAO | CAO | HAOA | 109.5° | 109.5° |
| HAP | CAP | HAPA | 109.4° | 109.4° |
| HAQ | CAQ | HAQA | 109.5° | 109.4° |
| HAR | CAR | HARA | 109.5° | 109.5° |
| HNBA | NBA | HNBB | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | O6 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN2 | 0.0° | 0.1° |
| N1 | C2 | N2 | HN2A | 120.0° | 180.0° |
| C6 | N1 | C2 | N2 | 179.7° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| N1 | C6 | C5 | O6 | 180.0° | 179.9° |
| N1 | C6 | C5 | N7 | 179.9° | 180.0° |
| N1 | C6 | O6 | CAL | 5.8° | 0.0° |
| N2 | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N9 | 180.0° | 180.0° |
| N3 | C2 | N2 | HN2 | 179.6° | 180.0° |
| N3 | C2 | N2 | HN2A | 59.6° | 0.0° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | O6 | 180.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C4 | C5 | N7 | HN7 | 179.9° | 179.9° |
| N9 | C4 | C5 | C6 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | CAS | 179.7° | 180.0° |
| C5 | C6 | O6 | CAL | 174.3° | 179.9° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C6 | C5 | N7 | HN7 | 0.1° | 0.1° |
| N7 | C5 | C6 | O6 | 0.1° | 0.1° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | CAS | 179.8° | 180.0° |
| C6 | O6 | CAL | CAM | 179.1° | 180.0° |
| C6 | O6 | CAL | HAL | 61.0° | 60.0° |
| C6 | O6 | CAL | HALA | 62.7° | 60.0° |
| O6 | CAL | CAM | HAL | 118.1° | 120.0° |
| O6 | CAL | CAM | HALA | 118.2° | 120.0° |
| O6 | CAL | CAM | CAN | 73.5° | 175.0° |
| O6 | CAL | CAM | CAR | 166.5° | 65.0° |
| O6 | CAL | HAL | HALA | 125.2° | 120.0° |
| O6 | CAL | CAM | HAM | 46.1° | 55.0° |
| N7 | C8 | N9 | CAS | 179.8° | 179.9° |
| N7 | C8 | CAS | CAT | 168.2° | 0.0° |
| N7 | C8 | CAS | CAX | 11.4° | 179.7° |
| N9 | C8 | CAS | CAT | 11.6° | 179.9° |
| N9 | C8 | CAS | CAX | 168.8° | 0.3° |
| N9 | C8 | N7 | HN7 | 180.0° | 179.9° |
| C8 | CAS | CAT | CAX | 179.6° | 179.7° |
| C8 | CAS | CAT | CAU | 179.7° | 180.0° |
| C8 | CAS | CAX | CAW | 179.8° | 179.7° |
| CAS | C8 | N7 | HN7 | 0.2° | 0.0° |
| C8 | CAS | CAT | HAT | 0.3° | 0.0° |
| C8 | CAS | CAX | HAX | 0.2° | 0.0° |
| CAL | CAM | CAN | CAR | 117.9° | 120.0° |
| CAL | CAM | CAN | HAM | 120.1° | 120.0° |
| CAL | CAM | CAR | HAM | 120.4° | 119.9° |
| CAL | CAM | CAN | CAO | 177.7° | 180.0° |
| CAL | CAM | CAR | CAQ | 176.8° | 180.0° |
| CAM | CAL | HAL | HALA | 125.2° | 120.0° |
| CAL | CAM | CAN | HAN | 57.8° | 60.0° |
| CAL | CAM | CAN | HANA | 62.3° | 60.0° |
| CAL | CAM | CAR | HAR | 57.1° | 60.0° |
| CAL | CAM | CAR | HARA | 63.4° | 60.0° |
| CAN | CAM | CAR | HAM | 121.6° | 120.0° |
| CAM | CAN | CAO | HAN | 120.0° | 120.1° |
| CAM | CAN | CAO | HANA | 120.0° | 120.0° |
| CAM | CAN | CAO | CAP | 63.4° | 59.9° |
| CAN | CAM | CAR | CAQ | 58.8° | 60.0° |
| CAN | CAM | CAL | HAL | 44.6° | 55.0° |
| CAN | CAM | CAL | HALA | 168.3° | 65.0° |
| CAM | CAN | HAN | HANA | 120.1° | 120.0° |
| CAM | CAN | CAO | HAO | 56.0° | 60.0° |
| CAM | CAN | CAO | HAOA | 177.2° | 180.0° |
| CAN | CAM | CAR | HAR | 60.9° | 60.0° |
| CAN | CAM | CAR | HARA | 178.6° | 179.9° |
| CAR | CAM | CAN | CAO | 64.4° | 60.0° |
| CAM | CAR | CAQ | CAP | 57.1° | 60.0° |
| CAM | CAR | CAQ | HAR | 119.8° | 119.9° |
| CAM | CAR | CAQ | HARA | 119.7° | 120.0° |
| CAR | CAM | CAL | HAL | 75.4° | 175.0° |
| CAR | CAM | CAL | HALA | 48.3° | 55.0° |
| CAR | CAM | CAN | HAN | 175.6° | 180.0° |
| CAR | CAM | CAN | HANA | 55.6° | 60.0° |
| CAM | CAR | CAQ | HAQ | 62.9° | 60.1° |
| CAM | CAR | CAQ | HAQA | 177.1° | 180.0° |
| CAM | CAR | HAR | HARA | 120.7° | 120.0° |
| CAN | CAO | CAP | HAO | 119.4° | 119.9° |
| CAN | CAO | CAP | HAOA | 119.4° | 120.0° |
| CAN | CAO | CAP | CAQ | 63.1° | 59.9° |
| CAO | CAN | CAM | HAM | 57.6° | 60.0° |
| CAO | CAN | HAN | HANA | 120.0° | 120.0° |
| CAN | CAO | HAO | HAOA | 121.8° | 120.0° |
| CAN | CAO | CAP | HAP | 176.8° | 179.9° |
| CAN | CAO | CAP | HAPA | 57.0° | 60.0° |
| CAO | CAP | CAQ | HAP | 120.1° | 120.1° |
| CAO | CAP | CAQ | HAPA | 120.1° | 120.0° |
| CAO | CAP | CAQ | CAR | 60.8° | 60.0° |
| CAP | CAO | CAN | HAN | 176.7° | 180.0° |
| CAP | CAO | CAN | HANA | 56.6° | 60.1° |
| CAP | CAO | HAO | HAOA | 121.8° | 120.1° |
| CAO | CAP | HAP | HAPA | 119.7° | 119.9° |
| CAO | CAP | CAQ | HAQ | 59.2° | 60.1° |
| CAO | CAP | CAQ | HAQA | 179.2° | 180.0° |
| CAP | CAQ | CAR | HAQ | 120.0° | 120.0° |
| CAP | CAQ | CAR | HAQA | 120.0° | 120.0° |
| CAQ | CAP | CAO | HAO | 56.3° | 60.0° |
| CAQ | CAP | CAO | HAOA | 177.6° | 180.0° |
| CAQ | CAP | HAP | HAPA | 119.7° | 120.0° |
| CAP | CAQ | HAQ | HAQA | 120.0° | 120.0° |
| CAP | CAQ | CAR | HAR | 62.7° | 60.0° |
| CAP | CAQ | CAR | HARA | 176.9° | 180.0° |
| CAQ | CAR | CAM | HAM | 62.8° | 60.0° |
| CAR | CAQ | CAP | HAP | 179.1° | 179.9° |
| CAR | CAQ | CAP | HAPA | 59.3° | 60.0° |
| CAR | CAQ | HAQ | HAQA | 120.0° | 119.9° |
| CAQ | CAR | HAR | HARA | 120.7° | 120.0° |
| CAS | CAT | CAU | HAT | 180.0° | 180.0° |
| CAS | CAT | CAU | CAV | 0.3° | 0.0° |
| CAT | CAS | CAX | CAW | 0.6° | 0.6° |
| CAS | CAT | CAU | HAU | 179.6° | 180.0° |
| CAT | CAS | CAX | HAX | 179.4° | 179.7° |
| CAX | CAS | CAT | CAU | 0.0° | 0.2° |
| CAS | CAX | CAW | CAV | 0.7° | 0.6° |
| CAS | CAX | CAW | HAX | 180.0° | 179.7° |
| CAS | CAX | CAW | SAY | 180.0° | 179.7° |
| CAX | CAS | CAT | HAT | 180.0° | 179.7° |
| CAT | CAU | CAV | HAU | 180.0° | 180.0° |
| CAT | CAU | CAV | CAW | 0.2° | 0.0° |
| CAT | CAU | CAV | HAV | 179.8° | 180.0° |
| CAU | CAV | CAW | HAV | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 0.3° | 0.3° |
| CAU | CAV | CAW | SAY | 179.6° | 180.0° |
| CAV | CAU | CAT | HAT | 179.6° | 180.0° |
| CAV | CAW | CAX | SAY | 179.2° | 179.7° |
| CAV | CAW | SAY | OAZ | 64.9° | 23.6° |
| CAV | CAW | SAY | NBA | 174.1° | 90.0° |
| CAV | CAW | SAY | OBB | 53.2° | 156.5° |
| CAW | CAV | CAU | HAU | 179.8° | 180.0° |
| CAV | CAW | CAX | HAX | 179.3° | 179.7° |
| CAX | CAW | SAY | OAZ | 114.3° | 156.8° |
| CAX | CAW | SAY | NBA | 6.7° | 89.7° |
| CAX | CAW | SAY | OBB | 127.5° | 23.9° |
| CAX | CAW | CAV | HAV | 179.7° | 179.7° |
| CAW | SAY | OAZ | NBA | 122.5° | 114.2° |
| CAW | SAY | OAZ | OBB | 119.2° | 123.0° |
| CAW | SAY | NBA | OBB | 121.6° | 113.6° |
| SAY | CAW | CAV | HAV | 0.4° | 0.1° |
| SAY | CAW | CAX | HAX | 0.1° | 0.0° |
| CAW | SAY | NBA | HNBA | 180.0° | 150.0° |
| CAW | SAY | NBA | HNBB | 60.0° | 30.0° |
| OAZ | SAY | NBA | OBB | 118.2° | 132.9° |
| OAZ | SAY | NBA | HNBA | 59.8° | 96.4° |
| OAZ | SAY | NBA | HNBB | 179.8° | 83.6° |
| SAY | NBA | HNBA | HNBB | 120.0° | 179.9° |
| OBB | SAY | NBA | HNBA | 58.4° | 36.4° |
| OBB | SAY | NBA | HNBB | 61.6° | 143.5° |
| HAL | CAL | CAM | HAM | 164.2° | 65.0° |
| HALA | CAL | CAM | HAM | 72.0° | 175.0° |
| HAM | CAM | CAN | HAN | 62.4° | 60.0° |
| HAM | CAM | CAN | HANA | 177.6° | 180.0° |
| HAM | CAM | CAR | HAR | 177.5° | 180.0° |
| HAM | CAM | CAR | HARA | 57.0° | 59.9° |
| HAN | CAN | CAO | HAO | 64.0° | 60.0° |
| HAN | CAN | CAO | HAOA | 57.3° | 59.9° |
| HANA | CAN | CAO | HAO | 176.0° | 179.9° |
| HANA | CAN | CAO | HAOA | 62.8° | 60.0° |
| HAO | CAO | CAP | HAP | 63.8° | 60.1° |
| HAO | CAO | CAP | HAPA | 176.4° | 180.0° |
| HAOA | CAO | CAP | HAP | 57.4° | 59.9° |
| HAOA | CAO | CAP | HAPA | 62.4° | 60.0° |
| HAP | CAP | CAQ | HAQ | 60.9° | 60.0° |
| HAP | CAP | CAQ | HAQA | 59.1° | 59.9° |
| HAPA | CAP | CAQ | HAQ | 179.3° | 180.0° |
| HAPA | CAP | CAQ | HAQA | 60.7° | 60.0° |
| HAQ | CAQ | CAR | HAR | 177.3° | 180.0° |
| HAQ | CAQ | CAR | HARA | 56.8° | 59.9° |
| HAQA | CAQ | CAR | HAR | 57.4° | 60.1° |
| HAQA | CAQ | CAR | HARA | 63.1° | 60.0° |
| HAT | CAT | CAU | HAU | 0.4° | 0.0° |
| HAU | CAU | CAV | HAV | 0.2° | 0.0° |
