EBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | NAI | sing | 1.39Å | 1.37Å | |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | NAG | sing | 1.39Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | CAX | sing | 1.51Å | 1.53Å | |
| NAG | CAH | sing | 1.40Å | 1.38Å | |
| CAH | NAP | doub | 1.31Å | 1.33Å | Aromatic |
| CAH | CAS | sing | 1.40Å | 1.37Å | Aromatic |
| NAI | CAJ | sing | 1.40Å | 1.35Å | |
| CAJ | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.41Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAV | sing | 1.51Å | 1.56Å | |
| CAN | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| NAP | NAQ | sing | 1.40Å | 1.25Å | Aromatic |
| NAQ | CAR | sing | 1.35Å | 1.33Å | Aromatic |
| CAR | CAS | doub | 1.35Å | 1.38Å | Aromatic |
| CAR | CAT | sing | 1.51Å | 1.55Å | |
| CAT | CAU | sing | 1.53Å | 1.54Å | |
| CAT | CAW | sing | 1.53Å | 1.54Å | |
| CAU | CAW | sing | 1.53Å | 1.51Å | |
| CAV | CAY | sing | 1.47Å | 1.46Å | |
| CAY | NAZ | trip | 1.14Å | 1.15Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| NAG | HNAG | sing | 0.97Å | 1.00Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| NAQ | HNAQ | sing | 0.97Å | 1.00Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAU | HAUA | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAV | HAVA | sing | 1.09Å | 1.10Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAW | HAWA | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| CAX | HAXA | sing | 1.09Å | 1.10Å | |
| CAX | HAXB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.6° | 121.0° |
| N1 | C2 | N3 | 118.4° | 121.6° |
| N1 | C2 | NAI | 117.5° | 119.2° |
| N1 | C6 | C5 | 119.2° | 119.3° |
| N1 | C6 | H6 | 120.4° | 120.4° |
| N3 | C2 | NAI | 124.1° | 119.2° |
| C2 | N3 | C4 | 122.3° | 120.7° |
| C2 | NAI | CAJ | 129.7° | 120.0° |
| C2 | NAI | HNAI | 115.2° | 120.0° |
| N3 | C4 | C5 | 118.2° | 119.0° |
| N3 | C4 | NAG | 119.5° | 120.5° |
| C5 | C4 | NAG | 122.4° | 120.4° |
| C4 | C5 | C6 | 118.4° | 118.4° |
| C4 | C5 | CAX | 125.2° | 120.8° |
| C4 | NAG | CAH | 125.0° | 120.0° |
| C4 | NAG | HNAG | 117.5° | 120.0° |
| C6 | C5 | CAX | 116.4° | 120.8° |
| C5 | C6 | H6 | 120.4° | 120.3° |
| C5 | CAX | HAX | 109.5° | 109.5° |
| C5 | CAX | HAXA | 109.4° | 109.5° |
| C5 | CAX | HAXB | 109.5° | 109.5° |
| NAG | CAH | NAP | 120.0° | 126.0° |
| NAG | CAH | CAS | 133.1° | 126.0° |
| CAH | NAG | HNAG | 117.5° | 120.0° |
| NAP | CAH | CAS | 106.8° | 108.1° |
| CAH | NAP | NAQ | 112.6° | 108.2° |
| CAH | CAS | CAR | 103.8° | 107.8° |
| CAH | CAS | HAS | 128.1° | 126.1° |
| NAI | CAJ | CAK | 118.2° | 120.1° |
| NAI | CAJ | CAO | 123.9° | 120.1° |
| CAJ | NAI | HNAI | 115.1° | 120.0° |
| CAK | CAJ | CAO | 117.9° | 119.8° |
| CAJ | CAK | CAL | 123.1° | 119.9° |
| CAJ | CAK | HAK | 118.5° | 120.0° |
| CAJ | CAO | CAN | 119.6° | 119.9° |
| CAJ | CAO | HAO | 120.2° | 120.0° |
| CAK | CAL | CAM | 118.6° | 120.1° |
| CAL | CAK | HAK | 118.5° | 120.1° |
| CAK | CAL | HAL | 120.7° | 120.0° |
| CAL | CAM | CAN | 118.3° | 120.1° |
| CAL | CAM | CAV | 120.1° | 119.9° |
| CAM | CAL | HAL | 120.7° | 119.9° |
| CAN | CAM | CAV | 121.6° | 120.0° |
| CAM | CAN | CAO | 122.6° | 120.1° |
| CAM | CAN | HAN | 118.7° | 119.9° |
| CAM | CAV | CAY | 114.6° | 109.5° |
| CAM | CAV | HAV | 107.8° | 109.5° |
| CAM | CAV | HAVA | 107.8° | 109.5° |
| CAO | CAN | HAN | 118.7° | 120.0° |
| CAN | CAO | HAO | 120.2° | 120.1° |
| NAP | NAQ | CAR | 107.3° | 108.0° |
| NAP | NAQ | HNAQ | 126.4° | 126.0° |
| NAQ | CAR | CAS | 109.5° | 107.9° |
| NAQ | CAR | CAT | 121.3° | 126.0° |
| CAR | NAQ | HNAQ | 126.4° | 126.0° |
| CAS | CAR | CAT | 129.2° | 126.1° |
| CAR | CAS | HAS | 128.1° | 126.1° |
| CAR | CAT | CAU | 119.8° | 117.5° |
| CAR | CAT | CAW | 113.6° | 117.5° |
| CAR | CAT | HAT | 94.0° | 115.5° |
| CAU | CAT | CAW | 58.7° | 60.0° |
| CAT | CAU | CAW | 60.8° | 60.0° |
| CAU | CAT | HAT | 133.0° | 117.5° |
| CAT | CAU | HAU | 130.5° | 117.5° |
| CAT | CAU | HAUA | 130.5° | 117.5° |
| CAT | CAW | CAU | 60.5° | 60.0° |
| CAW | CAT | HAT | 138.3° | 117.6° |
| CAT | CAW | HAW | 130.6° | 117.5° |
| CAT | CAW | HAWA | 130.6° | 117.5° |
| CAW | CAU | HAU | 130.5° | 117.5° |
| CAW | CAU | HAUA | 130.4° | 117.5° |
| CAU | CAW | HAW | 130.6° | 117.5° |
| CAU | CAW | HAWA | 130.6° | 117.5° |
| CAV | CAY | NAZ | 177.4° | 179.9° |
| CAY | CAV | HAV | 107.8° | 109.5° |
| CAY | CAV | HAVA | 107.8° | 109.5° |
| HAU | CAU | HAUA | 82.4° | 115.6° |
| HAV | CAV | HAVA | 111.1° | 109.4° |
| HAW | CAW | HAWA | 82.3° | 115.5° |
| HAX | CAX | HAXA | 109.5° | 109.5° |
| HAX | CAX | HAXB | 109.5° | 109.5° |
| HAXA | CAX | HAXB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAI | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 1.4° | 0.0° |
| C2 | N1 | C6 | C5 | 1.5° | 0.1° |
| N1 | C2 | NAI | CAJ | 168.1° | 5.5° |
| C2 | N1 | C6 | H6 | 178.6° | 180.0° |
| N1 | C2 | NAI | HNAI | 11.9° | 174.5° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | NAI | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 1.9° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | CAX | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | NAG | 179.8° | 180.0° |
| N3 | C2 | NAI | CAJ | 11.5° | 174.5° |
| N3 | C2 | NAI | HNAI | 168.5° | 5.5° |
| NAI | C2 | N3 | C4 | 179.0° | 180.0° |
| C2 | NAI | CAJ | HNAI | 180.0° | 180.0° |
| C2 | NAI | CAJ | CAK | 135.7° | 146.5° |
| C2 | NAI | CAJ | CAO | 46.9° | 33.8° |
| N3 | C4 | C5 | NAG | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| N3 | C4 | C5 | CAX | 179.0° | 180.0° |
| N3 | C4 | NAG | CAH | 1.0° | 0.0° |
| N3 | C4 | NAG | HNAG | 179.0° | 180.0° |
| C4 | C5 | C6 | CAX | 178.4° | 180.0° |
| C5 | C4 | NAG | CAH | 177.8° | 180.0° |
| C4 | C5 | C6 | H6 | 178.2° | 180.0° |
| C5 | C4 | NAG | HNAG | 2.2° | 0.1° |
| C4 | C5 | CAX | HAX | 91.0° | 89.9° |
| C4 | C5 | CAX | HAXA | 149.0° | 150.0° |
| C4 | C5 | CAX | HAXB | 29.0° | 30.1° |
| NAG | C4 | C5 | C6 | 178.1° | 180.0° |
| NAG | C4 | C5 | CAX | 0.2° | 0.0° |
| C4 | NAG | CAH | HNAG | 180.0° | 179.9° |
| C4 | NAG | CAH | NAP | 163.3° | 180.0° |
| C4 | NAG | CAH | CAS | 17.7° | 0.3° |
| C6 | C5 | CAX | HAX | 90.7° | 90.0° |
| C6 | C5 | CAX | HAXA | 29.3° | 30.1° |
| C6 | C5 | CAX | HAXB | 149.3° | 150.0° |
| CAX | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | CAX | HAX | HAXA | 120.0° | 120.1° |
| C5 | CAX | HAX | HAXB | 120.0° | 120.0° |
| C5 | CAX | HAXA | HAXB | 120.0° | 119.9° |
| NAG | CAH | NAP | CAS | 179.2° | 179.7° |
| NAG | CAH | NAP | NAQ | 179.3° | 180.0° |
| NAG | CAH | CAS | CAR | 179.4° | 179.9° |
| NAG | CAH | CAS | HAS | 0.6° | 0.0° |
| CAH | NAP | NAQ | CAR | 0.7° | 0.0° |
| NAP | CAH | CAS | CAR | 1.5° | 0.4° |
| NAP | CAH | NAG | HNAG | 16.7° | 0.1° |
| CAH | NAP | NAQ | HNAQ | 179.3° | 180.0° |
| NAP | CAH | CAS | HAS | 178.5° | 179.7° |
| CAS | CAH | NAP | NAQ | 1.4° | 0.2° |
| CAH | CAS | CAR | NAQ | 1.2° | 0.4° |
| CAH | CAS | CAR | HAS | 180.0° | 179.8° |
| CAH | CAS | CAR | CAT | 179.8° | 179.8° |
| CAS | CAH | NAG | HNAG | 162.3° | 179.8° |
| NAI | CAJ | CAK | CAO | 177.5° | 179.7° |
| NAI | CAJ | CAK | CAL | 178.8° | 180.0° |
| NAI | CAJ | CAO | CAN | 179.3° | 179.7° |
| NAI | CAJ | CAK | HAK | 1.2° | 0.1° |
| NAI | CAJ | CAO | HAO | 0.7° | 0.0° |
| CAJ | CAK | CAL | HAK | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 1.0° | 0.0° |
| CAK | CAJ | CAO | CAN | 1.9° | 0.6° |
| CAK | CAJ | NAI | HNAI | 44.3° | 33.5° |
| CAJ | CAK | CAL | HAL | 179.1° | 179.9° |
| CAK | CAJ | CAO | HAO | 178.1° | 179.7° |
| CAO | CAJ | CAK | CAL | 1.3° | 0.3° |
| CAJ | CAO | CAN | CAM | 0.4° | 0.6° |
| CAJ | CAO | CAN | HAO | 180.0° | 179.7° |
| CAO | CAJ | NAI | HNAI | 133.1° | 146.2° |
| CAO | CAJ | CAK | HAK | 178.8° | 179.8° |
| CAJ | CAO | CAN | HAN | 179.6° | 179.7° |
| CAK | CAL | CAM | HAL | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 2.4° | 0.0° |
| CAK | CAL | CAM | CAV | 179.0° | 180.0° |
| CAL | CAM | CAN | CAV | 176.5° | 180.0° |
| CAL | CAM | CAN | CAO | 1.8° | 0.3° |
| CAL | CAM | CAV | CAY | 137.5° | 90.0° |
| CAM | CAL | CAK | HAK | 179.0° | 180.0° |
| CAL | CAM | CAN | HAN | 178.2° | 180.0° |
| CAL | CAM | CAV | HAV | 102.5° | 150.0° |
| CAL | CAM | CAV | HAVA | 17.5° | 30.0° |
| CAM | CAN | CAO | HAN | 180.0° | 179.7° |
| CAN | CAM | CAV | CAY | 46.0° | 90.0° |
| CAN | CAM | CAL | HAL | 177.6° | 179.9° |
| CAM | CAN | CAO | HAO | 179.6° | 179.7° |
| CAN | CAM | CAV | HAV | 74.0° | 30.0° |
| CAN | CAM | CAV | HAVA | 166.0° | 150.0° |
| CAV | CAM | CAN | CAO | 178.3° | 179.7° |
| CAM | CAV | CAY | HAV | 120.0° | 120.0° |
| CAM | CAV | CAY | HAVA | 120.0° | 120.0° |
| CAM | CAV | CAY | NAZ | 77.7° | 39.4° |
| CAV | CAM | CAL | HAL | 1.0° | 0.0° |
| CAV | CAM | CAN | HAN | 1.7° | 0.0° |
| CAM | CAV | HAV | HAVA | 117.9° | 120.0° |
| NAP | NAQ | CAR | HNAQ | 180.0° | 180.0° |
| NAP | NAQ | CAR | CAS | 0.3° | 0.3° |
| NAP | NAQ | CAR | CAT | 179.5° | 180.0° |
| NAQ | CAR | CAS | CAT | 179.0° | 179.8° |
| NAQ | CAR | CAT | CAU | 134.9° | 35.1° |
| NAQ | CAR | CAT | CAW | 158.9° | 33.6° |
| NAQ | CAR | CAS | HAS | 178.8° | 179.7° |
| NAQ | CAR | CAT | HAT | 11.0° | 179.3° |
| CAS | CAR | CAT | CAU | 46.2° | 144.6° |
| CAS | CAR | CAT | CAW | 20.0° | 146.7° |
| CAS | CAR | NAQ | HNAQ | 179.7° | 179.8° |
| CAS | CAR | CAT | HAT | 167.9° | 0.9° |
| CAR | CAT | CAU | CAW | 101.1° | 107.5° |
| CAR | CAT | CAU | HAT | 130.0° | 144.9° |
| CAR | CAT | CAW | HAT | 127.2° | 145.1° |
| CAT | CAR | NAQ | HNAQ | 0.6° | 0.0° |
| CAT | CAR | CAS | HAS | 0.2° | 0.0° |
| CAR | CAT | CAU | HAU | 18.9° | 0.1° |
| CAR | CAT | CAU | HAUA | 139.0° | 145.0° |
| CAR | CAT | CAW | HAW | 128.4° | 145.0° |
| CAR | CAT | CAW | HAWA | 8.4° | 0.0° |
| CAU | CAT | CAW | HAT | 121.2° | 107.4° |
| CAT | CAU | CAW | HAU | 120.0° | 107.5° |
| CAT | CAU | CAW | HAUA | 120.0° | 107.5° |
| CAT | CAU | HAU | HAUA | 138.4° | 145.7° |
| CAU | CAT | CAW | HAW | 120.0° | 107.5° |
| CAU | CAT | CAW | HAWA | 120.0° | 107.5° |
| CAT | CAW | HAW | HAWA | 138.4° | 145.7° |
| CAW | CAU | HAU | HAUA | 138.3° | 145.7° |
| CAU | CAW | HAW | HAWA | 138.4° | 145.6° |
| CAY | CAV | HAV | HAVA | 117.9° | 120.0° |
| NAZ | CAY | CAV | HAV | 162.3° | 159.5° |
| NAZ | CAY | CAV | HAVA | 42.3° | 80.6° |
| HAK | CAK | CAL | HAL | 1.0° | 0.0° |
| HAN | CAN | CAO | HAO | 0.4° | 0.0° |
| HAT | CAT | CAU | HAU | 111.1° | 145.0° |
| HAT | CAT | CAU | HAUA | 8.9° | 0.1° |
| HAT | CAT | CAW | HAW | 1.2° | 0.0° |
| HAT | CAT | CAW | HAWA | 118.8° | 145.1° |
| HAU | CAU | CAW | HAW | 120.0° | 145.0° |
| HAU | CAU | CAW | HAWA | 0.0° | 0.0° |
| HAUA | CAU | CAW | HAW | 0.0° | 0.1° |
| HAUA | CAU | CAW | HAWA | 120.0° | 145.0° |
| HAX | CAX | HAXA | HAXB | 120.0° | 120.0° |
