Z99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAY | sing | 1.47Å | 1.47Å | |
| NAA | HNAA | sing | 1.01Å | 1.00Å | |
| NAA | HNAB | sing | 1.01Å | 1.00Å | |
| OAB | CAQ | doub | 1.21Å | 1.26Å | |
| CAR | OAC | sing | 1.34Å | 1.26Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAQ | OAD | sing | 1.34Å | 1.24Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAE | CAR | doub | 1.21Å | 1.26Å | |
| CAH | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAL | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAM | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAS | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAT | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAY | CAN | sing | 1.53Å | 1.57Å | |
| CAN | CAW | sing | 1.53Å | 1.56Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAZ | CAO | sing | 1.53Å | 1.54Å | |
| CAO | CAX | sing | 1.53Å | 1.52Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAS | OAP | sing | 1.36Å | 1.37Å | |
| CAT | OAP | sing | 1.35Å | 1.38Å | |
| CAQ | CAX | sing | 1.51Å | 1.53Å | |
| CAY | CAR | sing | 1.51Å | 1.52Å | |
| CAU | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAV | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAW | CAU | sing | 1.50Å | 1.56Å | |
| CAW | CAV | sing | 1.50Å | 1.51Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAZ | CAX | sing | 1.53Å | 1.54Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| CAZ | CAY | sing | 1.53Å | 1.57Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAY | NAA | HNAA | 109.5° | 111.0° |
| CAY | NAA | HNAB | 109.5° | 111.0° |
| NAA | CAY | CAN | 109.3° | 109.5° |
| NAA | CAY | CAR | 108.5° | 109.5° |
| NAA | CAY | CAZ | 106.8° | 109.5° |
| HNAA | NAA | HNAB | 109.5° | 111.0° |
| OAB | CAQ | OAD | 126.0° | 120.0° |
| OAB | CAQ | CAX | 118.8° | 120.0° |
| CAR | OAC | HOAC | 109.5° | 116.9° |
| OAC | CAR | OAE | 126.5° | 120.0° |
| OAC | CAR | CAY | 116.7° | 120.0° |
| CAQ | OAD | HOAD | 109.5° | 117.0° |
| OAD | CAQ | CAX | 115.2° | 120.0° |
| OAE | CAR | CAY | 116.8° | 120.0° |
| CAH | CAF | CAJ | 119.4° | 120.0° |
| CAH | CAF | HAF | 120.3° | 120.0° |
| CAF | CAH | CAL | 120.1° | 120.0° |
| CAF | CAH | HAH | 120.0° | 120.1° |
| CAJ | CAF | HAF | 120.3° | 120.0° |
| CAF | CAJ | CAS | 120.1° | 120.2° |
| CAF | CAJ | HAJ | 120.0° | 119.9° |
| CAI | CAG | CAK | 120.3° | 119.7° |
| CAI | CAG | HAG | 119.8° | 120.2° |
| CAG | CAI | CAM | 119.9° | 120.0° |
| CAG | CAI | HAI | 120.0° | 120.0° |
| CAK | CAG | HAG | 119.9° | 120.0° |
| CAG | CAK | CAT | 120.1° | 120.2° |
| CAG | CAK | HAK | 120.0° | 119.9° |
| CAL | CAH | HAH | 119.9° | 120.0° |
| CAH | CAL | CAU | 120.7° | 120.3° |
| CAH | CAL | HAL | 119.6° | 119.9° |
| CAM | CAI | HAI | 120.0° | 120.0° |
| CAI | CAM | CAV | 119.5° | 120.3° |
| CAI | CAM | HAM | 120.3° | 119.8° |
| CAS | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAS | OAP | 119.8° | 119.2° |
| CAJ | CAS | CAU | 120.7° | 119.8° |
| CAT | CAK | HAK | 120.0° | 119.9° |
| CAK | CAT | OAP | 119.3° | 119.2° |
| CAK | CAT | CAV | 119.4° | 119.9° |
| CAU | CAL | HAL | 119.6° | 119.8° |
| CAL | CAU | CAS | 119.0° | 119.8° |
| CAL | CAU | CAW | 122.1° | 119.4° |
| CAV | CAM | HAM | 120.3° | 119.9° |
| CAM | CAV | CAT | 120.9° | 119.8° |
| CAM | CAV | CAW | 120.7° | 119.3° |
| CAY | CAN | CAW | 115.7° | 109.5° |
| CAY | CAN | HAN | 107.5° | 109.5° |
| CAY | CAN | HANA | 107.4° | 109.5° |
| CAN | CAY | CAR | 110.0° | 109.5° |
| CAN | CAY | CAZ | 114.4° | 109.4° |
| CAW | CAN | HAN | 107.4° | 109.4° |
| CAW | CAN | HANA | 107.5° | 109.4° |
| CAN | CAW | CAU | 110.9° | 109.3° |
| CAN | CAW | CAV | 104.4° | 109.3° |
| CAN | CAW | HAW | 110.9° | 109.2° |
| HAN | CAN | HANA | 111.4° | 109.5° |
| CAZ | CAO | CAX | 60.6° | 60.0° |
| CAZ | CAO | HAO | 130.6° | 117.5° |
| CAZ | CAO | HAOA | 130.6° | 117.5° |
| CAO | CAZ | CAX | 59.0° | 60.0° |
| CAO | CAZ | CAY | 115.5° | 117.5° |
| CAO | CAZ | HAZ | 137.0° | 117.5° |
| CAX | CAO | HAO | 130.6° | 117.5° |
| CAX | CAO | HAOA | 130.5° | 117.6° |
| CAO | CAX | CAQ | 114.0° | 117.5° |
| CAO | CAX | CAZ | 60.4° | 60.0° |
| CAO | CAX | HAX | 135.9° | 117.5° |
| HAO | CAO | HAOA | 82.3° | 115.5° |
| CAS | OAP | CAT | 114.8° | 120.1° |
| OAP | CAS | CAU | 119.5° | 121.1° |
| OAP | CAT | CAV | 121.2° | 120.9° |
| CAQ | CAX | CAZ | 116.2° | 117.5° |
| CAQ | CAX | HAX | 95.7° | 115.6° |
| CAR | CAY | CAZ | 107.6° | 109.5° |
| CAS | CAU | CAW | 118.9° | 120.8° |
| CAT | CAV | CAW | 118.4° | 120.9° |
| CAU | CAW | CAV | 106.6° | 110.6° |
| CAU | CAW | HAW | 108.9° | 109.2° |
| CAV | CAW | HAW | 114.9° | 109.2° |
| CAZ | CAX | HAX | 134.0° | 117.5° |
| CAX | CAZ | CAY | 119.1° | 117.5° |
| CAX | CAZ | HAZ | 134.0° | 117.5° |
| CAY | CAZ | HAZ | 93.2° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAY | NAA | HNAA | HNAB | 120.0° | 123.9° |
| NAA | CAY | CAR | OAC | 176.3° | 32.7° |
| NAA | CAY | CAR | OAE | 2.6° | 147.2° |
| NAA | CAY | CAN | CAR | 119.1° | 120.0° |
| NAA | CAY | CAN | CAZ | 119.7° | 120.0° |
| NAA | CAY | CAN | CAW | 47.7° | 41.9° |
| NAA | CAY | CAN | HAN | 72.3° | 161.8° |
| NAA | CAY | CAN | HANA | 167.7° | 78.1° |
| NAA | CAY | CAZ | CAO | 167.1° | 8.6° |
| NAA | CAY | CAR | CAZ | 115.2° | 120.0° |
| NAA | CAY | CAZ | CAX | 125.7° | 60.0° |
| NAA | CAY | CAZ | HAZ | 20.1° | 154.3° |
| HNAA | NAA | CAY | CAN | 180.0° | 65.6° |
| HNAA | NAA | CAY | CAR | 60.0° | 174.4° |
| HNAA | NAA | CAY | CAZ | 55.8° | 54.4° |
| HNAB | NAA | CAY | CAN | 60.0° | 58.3° |
| HNAB | NAA | CAY | CAR | 180.0° | 61.7° |
| HNAB | NAA | CAY | CAZ | 64.3° | 178.3° |
| OAB | CAQ | OAD | CAX | 178.7° | 180.0° |
| OAB | CAQ | OAD | HOAD | 0.0° | 0.0° |
| OAB | CAQ | CAX | CAO | 55.4° | 68.6° |
| OAB | CAQ | CAX | CAZ | 12.0° | 0.0° |
| OAB | CAQ | CAX | HAX | 157.9° | 145.7° |
| OAC | CAR | OAE | CAY | 178.8° | 179.9° |
| OAC | CAR | CAY | CAN | 56.8° | 152.8° |
| OAC | CAR | CAY | CAZ | 68.5° | 87.3° |
| HOAC | OAC | CAR | OAE | 0.0° | 0.1° |
| HOAC | OAC | CAR | CAY | 178.8° | 180.0° |
| OAD | CAQ | CAX | CAO | 125.8° | 111.4° |
| OAD | CAQ | CAX | CAZ | 166.8° | 180.0° |
| OAD | CAQ | CAX | HAX | 20.8° | 34.3° |
| HOAD | OAD | CAQ | CAX | 178.7° | 180.0° |
| OAE | CAR | CAY | CAN | 122.1° | 27.1° |
| OAE | CAR | CAY | CAZ | 112.6° | 92.8° |
| CAH | CAF | CAJ | HAF | 180.0° | 179.8° |
| CAF | CAH | CAL | HAH | 180.0° | 180.0° |
| CAH | CAF | CAJ | CAS | 0.1° | 0.2° |
| CAH | CAF | CAJ | HAJ | 179.9° | 179.7° |
| CAF | CAH | CAL | CAU | 0.1° | 0.0° |
| CAF | CAH | CAL | HAL | 179.9° | 179.9° |
| CAJ | CAF | CAH | CAL | 0.3° | 0.0° |
| CAJ | CAF | CAH | HAH | 179.7° | 180.0° |
| CAF | CAJ | CAS | HAJ | 180.0° | 180.0° |
| CAF | CAJ | CAS | OAP | 179.7° | 179.9° |
| CAF | CAJ | CAS | CAU | 0.6° | 0.5° |
| HAF | CAF | CAH | CAL | 179.7° | 179.7° |
| HAF | CAF | CAH | HAH | 0.2° | 0.3° |
| HAF | CAF | CAJ | CAS | 179.9° | 180.0° |
| HAF | CAF | CAJ | HAJ | 0.1° | 0.0° |
| CAI | CAG | CAK | HAG | 180.0° | 178.4° |
| CAG | CAI | CAM | HAI | 180.0° | 178.5° |
| CAI | CAG | CAK | CAT | 0.4° | 1.5° |
| CAI | CAG | CAK | HAK | 179.6° | 178.5° |
| CAG | CAI | CAM | CAV | 0.4° | 0.8° |
| CAG | CAI | CAM | HAM | 179.6° | 179.9° |
| CAK | CAG | CAI | CAM | 0.2° | 1.5° |
| CAK | CAG | CAI | HAI | 179.8° | 180.0° |
| CAG | CAK | CAT | HAK | 180.0° | 180.0° |
| CAG | CAK | CAT | OAP | 179.3° | 179.9° |
| CAG | CAK | CAT | CAV | 0.1° | 0.7° |
| HAG | CAG | CAI | CAM | 179.8° | 180.0° |
| HAG | CAG | CAI | HAI | 0.2° | 1.5° |
| HAG | CAG | CAK | CAT | 179.7° | 179.9° |
| HAG | CAG | CAK | HAK | 0.3° | 0.1° |
| CAH | CAL | CAU | HAL | 180.0° | 179.9° |
| CAH | CAL | CAU | CAS | 0.4° | 0.3° |
| CAH | CAL | CAU | CAW | 179.6° | 179.9° |
| HAH | CAH | CAL | CAU | 179.9° | 180.0° |
| HAH | CAH | CAL | HAL | 0.1° | 0.1° |
| CAI | CAM | CAV | HAM | 180.0° | 179.3° |
| CAI | CAM | CAV | CAT | 0.9° | 0.0° |
| CAI | CAM | CAV | CAW | 178.8° | 179.8° |
| HAI | CAI | CAM | CAV | 179.6° | 179.3° |
| HAI | CAI | CAM | HAM | 0.4° | 1.4° |
| CAJ | CAS | CAU | CAL | 0.8° | 0.6° |
| CAJ | CAS | OAP | CAU | 179.7° | 179.3° |
| CAJ | CAS | OAP | CAT | 144.0° | 160.1° |
| CAJ | CAS | CAU | CAW | 179.3° | 179.6° |
| HAJ | CAJ | CAS | OAP | 0.3° | 0.1° |
| HAJ | CAJ | CAS | CAU | 179.4° | 179.4° |
| CAK | CAT | CAV | CAM | 0.8° | 0.0° |
| CAK | CAT | OAP | CAS | 143.7° | 160.1° |
| CAK | CAT | OAP | CAV | 179.4° | 179.2° |
| CAK | CAT | CAV | CAW | 178.7° | 179.9° |
| HAK | CAK | CAT | OAP | 0.7° | 0.1° |
| HAK | CAK | CAT | CAV | 179.9° | 179.3° |
| CAL | CAU | CAW | CAN | 100.6° | 77.1° |
| CAL | CAU | CAS | OAP | 179.5° | 179.9° |
| CAL | CAU | CAS | CAW | 180.0° | 179.8° |
| CAL | CAU | CAW | CAV | 146.3° | 162.6° |
| CAL | CAU | CAW | HAW | 21.7° | 42.3° |
| HAL | CAL | CAU | CAS | 179.6° | 179.6° |
| HAL | CAL | CAU | CAW | 0.4° | 0.2° |
| CAM | CAV | CAW | CAN | 94.0° | 76.6° |
| CAM | CAV | CAT | OAP | 178.7° | 179.2° |
| CAM | CAV | CAT | CAW | 177.9° | 179.8° |
| CAM | CAV | CAW | CAU | 148.6° | 163.1° |
| CAM | CAV | CAW | HAW | 27.8° | 42.8° |
| HAM | CAM | CAV | CAT | 179.1° | 179.3° |
| HAM | CAM | CAV | CAW | 1.3° | 0.6° |
| CAY | CAN | CAW | HAN | 120.0° | 120.0° |
| CAY | CAN | CAW | HANA | 120.0° | 120.0° |
| CAY | CAN | HAN | HANA | 117.4° | 120.1° |
| CAN | CAY | CAZ | CAO | 71.8° | 111.4° |
| CAN | CAY | CAR | CAZ | 125.2° | 120.0° |
| CAY | CAN | CAW | CAU | 83.3° | 69.0° |
| CAY | CAN | CAW | CAV | 162.2° | 169.8° |
| CAY | CAN | CAW | HAW | 37.8° | 50.4° |
| CAN | CAY | CAZ | CAX | 4.6° | 180.0° |
| CAN | CAY | CAZ | HAZ | 141.2° | 34.3° |
| CAW | CAN | HAN | HANA | 117.5° | 119.9° |
| CAW | CAN | CAY | CAR | 71.4° | 78.2° |
| CAN | CAW | CAU | CAS | 79.4° | 103.1° |
| CAN | CAW | CAV | CAT | 83.9° | 103.3° |
| CAN | CAW | CAU | CAV | 113.1° | 120.4° |
| CAN | CAW | CAU | HAW | 122.3° | 119.4° |
| CAN | CAW | CAV | HAW | 121.8° | 119.4° |
| CAW | CAN | CAY | CAZ | 167.4° | 161.9° |
| HAN | CAN | CAY | CAR | 168.6° | 41.8° |
| HAN | CAN | CAW | CAU | 156.7° | 50.9° |
| HAN | CAN | CAW | CAV | 42.2° | 70.2° |
| HAN | CAN | CAW | HAW | 82.1° | 170.4° |
| HAN | CAN | CAY | CAZ | 47.4° | 78.2° |
| HANA | CAN | CAY | CAR | 48.6° | 161.9° |
| HANA | CAN | CAW | CAU | 36.7° | 170.9° |
| HANA | CAN | CAW | CAV | 77.8° | 49.8° |
| HANA | CAN | CAW | HAW | 157.8° | 69.6° |
| HANA | CAN | CAY | CAZ | 72.6° | 41.9° |
| CAZ | CAO | CAX | HAO | 120.0° | 107.5° |
| CAZ | CAO | CAX | HAOA | 120.0° | 107.5° |
| CAZ | CAO | HAO | HAOA | 138.4° | 145.6° |
| CAZ | CAO | CAX | CAQ | 107.6° | 107.5° |
| CAO | CAZ | CAY | CAR | 50.7° | 128.6° |
| CAO | CAZ | CAX | CAY | 103.9° | 107.5° |
| CAO | CAZ | CAX | HAZ | 127.4° | 107.5° |
| CAO | CAZ | CAX | HAX | 126.8° | 107.5° |
| CAO | CAZ | CAY | HAZ | 147.0° | 145.7° |
| CAX | CAO | HAO | HAOA | 138.3° | 145.7° |
| CAO | CAX | CAQ | HAX | 146.6° | 145.7° |
| HAO | CAO | CAX | CAQ | 12.4° | 145.0° |
| HAO | CAO | CAX | HAX | 115.7° | 0.0° |
| HAO | CAO | CAZ | CAY | 130.0° | 0.1° |
| HAO | CAO | CAZ | HAZ | 3.0° | 145.0° |
| HAOA | CAO | CAX | CAQ | 132.3° | 0.0° |
| HAOA | CAO | CAX | HAX | 4.2° | 145.0° |
| HAOA | CAO | CAZ | CAY | 10.0° | 145.0° |
| HAOA | CAO | CAZ | HAZ | 117.1° | 0.1° |
| CAS | OAP | CAT | CAV | 36.9° | 20.7° |
| OAP | CAS | CAU | CAW | 0.4° | 0.3° |
| CAT | OAP | CAS | CAU | 36.3° | 20.5° |
| OAP | CAT | CAV | CAW | 0.8° | 0.7° |
| CAQ | CAX | CAZ | HAX | 129.2° | 145.1° |
| CAQ | CAX | CAZ | CAY | 152.0° | 145.0° |
| CAQ | CAX | CAZ | HAZ | 23.4° | 0.0° |
| CAR | CAY | CAZ | CAX | 118.0° | 60.0° |
| CAR | CAY | CAZ | HAZ | 96.3° | 85.7° |
| CAS | CAU | CAW | CAV | 33.7° | 17.3° |
| CAS | CAU | CAW | HAW | 158.3° | 137.5° |
| CAT | CAV | CAW | CAU | 33.6° | 17.1° |
| CAT | CAV | CAW | HAW | 154.3° | 137.3° |
| CAU | CAW | CAV | HAW | 120.8° | 120.3° |
| CAX | CAZ | CAY | HAZ | 145.8° | 145.7° |
| HAX | CAX | CAZ | CAY | 22.9° | 0.0° |
| HAX | CAX | CAZ | HAZ | 105.8° | 145.0° |
