75X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.28Å | |
| C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.38Å | |
| O6 | CAK | sing | 1.43Å | 1.48Å | |
| N7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | CAN | sing | 1.48Å | 1.37Å | |
| CAK | CAL | sing | 1.53Å | 1.47Å | |
| CAL | CAV | sing | 1.53Å | 1.57Å | |
| CAL | CAZ | sing | 1.53Å | 1.56Å | |
| CAN | CAO | doub | 1.40Å | 1.44Å | Aromatic |
| CAN | CAS | sing | 1.39Å | 1.41Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.39Å | 1.41Å | Aromatic |
| CAR | CAS | doub | 1.38Å | 1.44Å | Aromatic |
| CAR | OAU | sing | 1.36Å | 1.34Å | |
| CAS | CAT | sing | 1.51Å | 1.43Å | |
| CAV | CAW | sing | 1.53Å | 1.53Å | |
| CAW | CAX | sing | 1.53Å | 1.54Å | |
| CAX | CAY | sing | 1.53Å | 1.56Å | |
| CAY | CAZ | sing | 1.53Å | 1.62Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAT | HATA | sing | 1.09Å | 1.10Å | |
| CAT | HATB | sing | 1.09Å | 1.10Å | |
| OAU | HOAU | sing | 0.97Å | 0.95Å | |
| 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 | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAY | HAYA | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAZ | HAZA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 118.1° | 121.1° |
| N1 | C2 | N2 | 112.4° | 118.9° |
| N1 | C2 | N3 | 122.2° | 122.3° |
| N1 | C6 | C5 | 123.6° | 118.7° |
| N1 | C6 | O6 | 117.8° | 120.7° |
| N2 | C2 | N3 | 125.4° | 118.8° |
| C2 | N2 | HN2 | 109.5° | 120.0° |
| C2 | N2 | HN2A | 109.4° | 120.0° |
| C2 | N3 | C4 | 117.8° | 120.4° |
| N3 | C4 | C5 | 120.8° | 118.7° |
| N3 | C4 | N9 | 132.8° | 134.1° |
| C5 | C4 | N9 | 106.4° | 107.2° |
| C4 | C5 | C6 | 117.1° | 118.8° |
| C4 | C5 | N7 | 108.5° | 106.2° |
| C4 | N9 | C8 | 109.8° | 109.9° |
| C6 | C5 | N7 | 134.3° | 135.0° |
| C5 | C6 | O6 | 118.5° | 120.6° |
| C5 | N7 | C8 | 106.8° | 107.0° |
| C5 | N7 | HN7 | 126.6° | 126.5° |
| C6 | O6 | CAK | 118.0° | 117.0° |
| O6 | CAK | CAL | 94.2° | 109.5° |
| O6 | CAK | HAK | 113.1° | 109.5° |
| O6 | CAK | HAKA | 113.1° | 109.5° |
| N7 | C8 | N9 | 108.5° | 109.7° |
| N7 | C8 | CAN | 130.5° | 125.1° |
| C8 | N7 | HN7 | 126.6° | 126.6° |
| N9 | C8 | CAN | 120.5° | 125.2° |
| C8 | CAN | CAO | 116.4° | 120.1° |
| C8 | CAN | CAS | 126.5° | 120.1° |
| CAK | CAL | CAV | 113.8° | 109.5° |
| CAK | CAL | CAZ | 114.8° | 109.5° |
| CAL | CAK | HAK | 113.1° | 109.5° |
| CAL | CAK | HAKA | 113.2° | 109.5° |
| CAK | CAL | HAL | 105.9° | 109.5° |
| CAV | CAL | CAZ | 111.4° | 109.4° |
| CAL | CAV | CAW | 103.2° | 109.5° |
| CAV | CAL | HAL | 104.8° | 109.4° |
| CAL | CAV | HAV | 111.0° | 109.5° |
| CAL | CAV | HAVA | 111.0° | 109.5° |
| CAL | CAZ | CAY | 103.5° | 109.5° |
| CAZ | CAL | HAL | 105.0° | 109.5° |
| CAL | CAZ | HAZ | 110.9° | 109.4° |
| CAL | CAZ | HAZA | 110.9° | 109.5° |
| CAO | CAN | CAS | 117.0° | 119.8° |
| CAN | CAO | CAP | 125.2° | 119.9° |
| CAN | CAO | HAO | 117.4° | 120.0° |
| CAN | CAS | CAR | 115.9° | 119.8° |
| CAN | CAS | CAT | 119.6° | 120.1° |
| CAO | CAP | CAQ | 118.8° | 120.2° |
| CAP | CAO | HAO | 117.4° | 120.1° |
| CAO | CAP | HAP | 120.6° | 119.8° |
| CAP | CAQ | CAR | 116.3° | 120.2° |
| CAQ | CAP | HAP | 120.6° | 120.0° |
| CAP | CAQ | HAQ | 121.9° | 119.9° |
| CAQ | CAR | CAS | 126.6° | 120.0° |
| CAQ | CAR | OAU | 116.5° | 119.9° |
| CAR | CAQ | HAQ | 121.8° | 119.9° |
| CAS | CAR | OAU | 116.8° | 120.0° |
| CAR | CAS | CAT | 124.4° | 120.1° |
| CAR | OAU | HOAU | 109.5° | 113.9° |
| CAS | CAT | HAT | 109.5° | 109.5° |
| CAS | CAT | HATA | 109.5° | 109.4° |
| CAS | CAT | HATB | 109.5° | 109.5° |
| CAV | CAW | CAX | 108.2° | 109.4° |
| CAW | CAV | HAV | 111.0° | 109.4° |
| CAW | CAV | HAVA | 111.0° | 109.5° |
| CAV | CAW | HAW | 109.8° | 109.5° |
| CAV | CAW | HAWA | 109.8° | 109.5° |
| CAW | CAX | CAY | 113.1° | 109.5° |
| CAX | CAW | HAW | 109.8° | 109.4° |
| CAX | CAW | HAWA | 109.8° | 109.5° |
| CAW | CAX | HAX | 108.6° | 109.5° |
| CAW | CAX | HAXA | 108.6° | 109.5° |
| CAX | CAY | CAZ | 115.2° | 109.5° |
| CAY | CAX | HAX | 108.5° | 109.4° |
| CAY | CAX | HAXA | 108.5° | 109.5° |
| CAX | CAY | HAY | 108.0° | 109.5° |
| CAX | CAY | HAYA | 108.0° | 109.5° |
| CAZ | CAY | HAY | 108.0° | 109.4° |
| CAZ | CAY | HAYA | 108.0° | 109.4° |
| CAY | CAZ | HAZ | 110.9° | 109.5° |
| CAY | CAZ | HAZA | 111.0° | 109.5° |
| HN2 | N2 | HN2A | 109.5° | 120.1° |
| HAK | CAK | HAKA | 109.5° | 109.4° |
| HAT | CAT | HATA | 109.5° | 109.5° |
| HAT | CAT | HATB | 109.5° | 109.4° |
| HATA | CAT | HATB | 109.5° | 109.5° |
| HAV | CAV | HAVA | 109.5° | 109.4° |
| HAW | CAW | HAWA | 109.5° | 109.5° |
| HAX | CAX | HAXA | 109.5° | 109.5° |
| HAY | CAY | HAYA | 109.5° | 109.5° |
| HAZ | CAZ | HAZA | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 177.1° | 180.0° |
| N1 | C2 | N3 | C4 | 7.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | O6 | 176.8° | 180.0° |
| N1 | C2 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C2 | N2 | HN2A | 120.0° | 180.0° |
| C6 | N1 | C2 | N2 | 177.9° | 180.0° |
| C6 | N1 | C2 | N3 | 4.8° | 0.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | O6 | 177.4° | 180.0° |
| N1 | C6 | C5 | N7 | 178.5° | 180.0° |
| N1 | C6 | O6 | CAK | 16.8° | 0.0° |
| N2 | C2 | N3 | C4 | 175.8° | 180.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 5.9° | 0.0° |
| C2 | N3 | C4 | N9 | 177.0° | 180.0° |
| N3 | C2 | N2 | HN2 | 177.1° | 180.0° |
| N3 | C2 | N2 | HN2A | 62.9° | 0.0° |
| N3 | C4 | C5 | N9 | 177.8° | 180.0° |
| N3 | C4 | C5 | C6 | 2.0° | 0.0° |
| N3 | C4 | C5 | N7 | 178.6° | 180.0° |
| N3 | C4 | N9 | C8 | 178.7° | 180.0° |
| C4 | C5 | C6 | N7 | 179.2° | 180.0° |
| C4 | C5 | C6 | O6 | 178.2° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | C8 | 1.3° | 0.0° |
| C4 | C5 | N7 | HN7 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | N7 | 0.8° | 0.0° |
| C4 | N9 | C8 | N7 | 1.2° | 0.0° |
| C4 | N9 | C8 | CAN | 173.9° | 179.9° |
| C5 | C6 | O6 | CAK | 160.7° | 180.0° |
| C6 | C5 | N7 | C8 | 179.4° | 180.0° |
| C6 | C5 | N7 | HN7 | 0.6° | 0.1° |
| N7 | C5 | C6 | O6 | 1.1° | 0.1° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C5 | N7 | C8 | N9 | 0.7° | 0.0° |
| C5 | N7 | C8 | CAN | 172.4° | 179.9° |
| C6 | O6 | CAK | CAL | 154.4° | 180.0° |
| C6 | O6 | CAK | HAK | 37.1° | 60.0° |
| C6 | O6 | CAK | HAKA | 88.2° | 60.0° |
| O6 | CAK | CAL | HAK | 117.4° | 120.0° |
| O6 | CAK | CAL | HAKA | 117.4° | 120.0° |
| O6 | CAK | CAL | CAV | 114.0° | 175.0° |
| O6 | CAK | CAL | CAZ | 115.9° | 65.0° |
| O6 | CAK | HAK | HAKA | 127.2° | 120.0° |
| O6 | CAK | CAL | HAL | 0.6° | 55.0° |
| N7 | C8 | N9 | CAN | 172.6° | 180.0° |
| N7 | C8 | CAN | CAO | 127.7° | 6.7° |
| N7 | C8 | CAN | CAS | 47.5° | 173.0° |
| N9 | C8 | CAN | CAO | 43.1° | 173.3° |
| N9 | C8 | CAN | CAS | 141.7° | 7.1° |
| N9 | C8 | N7 | HN7 | 179.3° | 180.0° |
| C8 | CAN | CAO | CAS | 175.7° | 179.7° |
| C8 | CAN | CAO | CAP | 178.0° | 180.0° |
| C8 | CAN | CAS | CAR | 179.4° | 179.8° |
| C8 | CAN | CAS | CAT | 4.4° | 0.0° |
| CAN | C8 | N7 | HN7 | 7.6° | 0.0° |
| C8 | CAN | CAO | HAO | 1.9° | 0.1° |
| CAK | CAL | CAV | CAZ | 131.8° | 120.0° |
| CAK | CAL | CAV | HAL | 115.2° | 120.0° |
| CAK | CAL | CAZ | HAL | 115.8° | 120.0° |
| CAK | CAL | CAV | CAW | 152.4° | 180.0° |
| CAK | CAL | CAZ | CAY | 166.1° | 180.0° |
| CAL | CAK | HAK | HAKA | 127.2° | 120.0° |
| CAK | CAL | CAV | HAV | 33.4° | 60.0° |
| CAK | CAL | CAV | HAVA | 88.6° | 60.0° |
| CAK | CAL | CAZ | HAZ | 74.8° | 60.0° |
| CAK | CAL | CAZ | HAZA | 47.1° | 60.0° |
| CAV | CAL | CAZ | HAL | 112.9° | 120.0° |
| CAL | CAV | CAW | HAV | 119.0° | 120.0° |
| CAL | CAV | CAW | HAVA | 119.0° | 120.1° |
| CAL | CAV | CAW | CAX | 67.3° | 60.0° |
| CAV | CAL | CAZ | CAY | 62.6° | 60.0° |
| CAV | CAL | CAK | HAK | 3.3° | 55.0° |
| CAV | CAL | CAK | HAKA | 128.6° | 65.0° |
| CAL | CAV | HAV | HAVA | 122.9° | 120.0° |
| CAL | CAV | CAW | HAW | 52.5° | 59.9° |
| CAL | CAV | CAW | HAWA | 172.8° | 180.0° |
| CAV | CAL | CAZ | HAZ | 56.4° | 60.0° |
| CAV | CAL | CAZ | HAZA | 178.3° | 180.0° |
| CAZ | CAL | CAV | CAW | 75.8° | 60.0° |
| CAL | CAZ | CAY | CAX | 47.2° | 60.0° |
| CAL | CAZ | CAY | HAZ | 119.0° | 120.0° |
| CAL | CAZ | CAY | HAZA | 119.0° | 120.0° |
| CAZ | CAL | CAK | HAK | 126.7° | 175.0° |
| CAZ | CAL | CAK | HAKA | 1.5° | 55.0° |
| CAZ | CAL | CAV | HAV | 165.2° | 180.0° |
| CAZ | CAL | CAV | HAVA | 43.2° | 60.0° |
| CAL | CAZ | CAY | HAY | 73.6° | 60.0° |
| CAL | CAZ | CAY | HAYA | 168.0° | 180.0° |
| CAL | CAZ | HAZ | HAZA | 122.7° | 120.0° |
| CAN | CAO | CAP | HAO | 180.0° | 179.9° |
| CAN | CAO | CAP | CAQ | 1.5° | 0.0° |
| CAO | CAN | CAS | CAR | 4.2° | 0.6° |
| CAO | CAN | CAS | CAT | 179.6° | 179.7° |
| CAN | CAO | CAP | HAP | 178.5° | 179.9° |
| CAS | CAN | CAO | CAP | 2.3° | 0.3° |
| CAN | CAS | CAR | CAQ | 2.9° | 0.6° |
| CAN | CAS | CAR | CAT | 176.0° | 179.7° |
| CAN | CAS | CAR | OAU | 178.6° | 179.6° |
| CAS | CAN | CAO | HAO | 177.7° | 179.8° |
| CAN | CAS | CAT | HAT | 91.9° | 83.9° |
| CAN | CAS | CAT | HATA | 148.1° | 156.0° |
| CAN | CAS | CAT | HATB | 28.1° | 36.0° |
| CAO | CAP | CAQ | HAP | 180.0° | 179.9° |
| CAO | CAP | CAQ | CAR | 3.0° | 0.0° |
| CAO | CAP | CAQ | HAQ | 177.0° | 180.0° |
| CAP | CAQ | CAR | HAQ | 180.0° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.8° | 0.3° |
| CAP | CAQ | CAR | OAU | 177.6° | 179.9° |
| CAQ | CAP | CAO | HAO | 178.5° | 179.9° |
| CAQ | CAR | CAS | OAU | 178.5° | 179.8° |
| CAQ | CAR | CAS | CAT | 178.9° | 179.7° |
| CAR | CAQ | CAP | HAP | 177.0° | 180.0° |
| CAQ | CAR | OAU | HOAU | 180.0° | 90.1° |
| CAS | CAR | CAQ | HAQ | 179.1° | 179.7° |
| CAR | CAS | CAT | HAT | 92.3° | 95.8° |
| CAR | CAS | CAT | HATA | 27.7° | 24.2° |
| CAR | CAS | CAT | HATB | 147.7° | 144.2° |
| CAS | CAR | OAU | HOAU | 1.4° | 89.8° |
| OAU | CAR | CAS | CAT | 2.6° | 0.1° |
| OAU | CAR | CAQ | HAQ | 2.4° | 0.1° |
| CAS | CAT | HAT | HATA | 120.0° | 120.0° |
| CAS | CAT | HAT | HATB | 120.0° | 120.0° |
| CAS | CAT | HATA | HATB | 120.0° | 120.0° |
| CAV | CAW | CAX | HAW | 119.8° | 119.9° |
| CAV | CAW | CAX | HAWA | 119.8° | 120.0° |
| CAV | CAW | CAX | CAY | 56.2° | 60.0° |
| CAW | CAV | CAL | HAL | 37.2° | 60.0° |
| CAW | CAV | HAV | HAVA | 122.9° | 119.9° |
| CAV | CAW | HAW | HAWA | 120.6° | 120.1° |
| CAV | CAW | CAX | HAX | 176.7° | 180.0° |
| CAV | CAW | CAX | HAXA | 64.4° | 60.0° |
| CAW | CAX | CAY | HAX | 120.5° | 120.0° |
| CAW | CAX | CAY | HAXA | 120.5° | 120.0° |
| CAW | CAX | CAY | CAZ | 46.6° | 60.0° |
| CAX | CAW | CAV | HAV | 173.7° | 180.0° |
| CAX | CAW | CAV | HAVA | 51.6° | 60.1° |
| CAX | CAW | HAW | HAWA | 120.6° | 120.0° |
| CAW | CAX | HAX | HAXA | 118.4° | 120.0° |
| CAW | CAX | CAY | HAY | 74.2° | 60.0° |
| CAW | CAX | CAY | HAYA | 167.5° | 179.9° |
| CAX | CAY | CAZ | HAY | 120.8° | 120.0° |
| CAX | CAY | CAZ | HAYA | 120.8° | 119.9° |
| CAY | CAX | CAW | HAW | 63.6° | 60.0° |
| CAY | CAX | CAW | HAWA | 176.0° | 180.0° |
| CAY | CAX | HAX | HAXA | 118.3° | 120.0° |
| CAX | CAY | HAY | HAYA | 117.4° | 120.1° |
| CAX | CAY | CAZ | HAZ | 71.8° | 60.0° |
| CAX | CAY | CAZ | HAZA | 166.2° | 180.0° |
| CAY | CAZ | CAL | HAL | 50.3° | 60.0° |
| CAZ | CAY | CAX | HAX | 167.2° | 180.0° |
| CAZ | CAY | CAX | HAXA | 73.9° | 60.0° |
| CAZ | CAY | HAY | HAYA | 117.4° | 119.9° |
| CAY | CAZ | HAZ | HAZA | 122.8° | 120.0° |
| HAK | CAK | CAL | HAL | 117.9° | 65.0° |
| HAKA | CAK | CAL | HAL | 116.8° | 175.0° |
| HAL | CAL | CAV | HAV | 81.8° | 60.0° |
| HAL | CAL | CAV | HAVA | 156.2° | 180.0° |
| HAL | CAL | CAZ | HAZ | 169.4° | 180.0° |
| HAL | CAL | CAZ | HAZA | 68.8° | 60.0° |
| HAO | CAO | CAP | HAP | 1.5° | 0.0° |
| HAP | CAP | CAQ | HAQ | 3.0° | 0.0° |
| HAT | CAT | HATA | HATB | 120.0° | 120.0° |
| HAV | CAV | CAW | HAW | 66.5° | 60.1° |
| HAV | CAV | CAW | HAWA | 53.9° | 60.0° |
| HAVA | CAV | CAW | HAW | 171.4° | 180.0° |
| HAVA | CAV | CAW | HAWA | 68.2° | 59.9° |
| HAW | CAW | CAX | HAX | 56.9° | 60.0° |
| HAW | CAW | CAX | HAXA | 175.9° | 179.9° |
| HAWA | CAW | CAX | HAX | 63.5° | 60.0° |
| HAWA | CAW | CAX | HAXA | 55.5° | 60.0° |
| HAX | CAX | CAY | HAY | 46.3° | 60.0° |
| HAX | CAX | CAY | HAYA | 72.0° | 60.1° |
| HAXA | CAX | CAY | HAY | 165.3° | 180.0° |
| HAXA | CAX | CAY | HAYA | 46.9° | 59.9° |
| HAY | CAY | CAZ | HAZ | 167.3° | 180.0° |
| HAY | CAY | CAZ | HAZA | 45.4° | 60.0° |
| HAYA | CAY | CAZ | HAZ | 49.0° | 60.0° |
| HAYA | CAY | CAZ | HAZA | 72.9° | 60.0° |
