NVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAS | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAH | CAW | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | NAO | doub | 1.30Å | 1.40Å | |
| CAI | NAP | sing | 1.36Å | 1.33Å | |
| CAJ | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAV | doub | 1.40Å | 1.40Å | Aromatic |
| CAL | CAX | sing | 1.55Å | 1.52Å | |
| CAL | NAN | sing | 1.49Å | 1.47Å | |
| CAM | CAY | sing | 1.54Å | 1.56Å | |
| CAM | NAN | sing | 1.49Å | 1.49Å | |
| CAQ | CAS | sing | 1.47Å | 1.40Å | |
| CAQ | CAX | sing | 1.51Å | 1.54Å | |
| CAQ | OAA | doub | 1.21Å | 1.23Å | |
| CAR | ILA | sing | 2.09Å | 2.07Å | |
| CAT | CAY | sing | 1.51Å | 1.42Å | |
| CAU | CAW | sing | 1.47Å | 1.40Å | |
| CAU | NAP | sing | 1.35Å | 1.38Å | |
| CAU | OAB | doub | 1.22Å | 1.23Å | |
| CAV | CAW | sing | 1.41Å | 1.40Å | Aromatic |
| CAV | NAO | sing | 1.36Å | 1.35Å | |
| CAX | CAY | sing | 1.54Å | 1.53Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| NAP | HAP | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| NAN | HAN | sing | 1.01Å | 1.00Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAD | CAF | 119.4° | 120.2° |
| CAD | CAE | CAR | 119.7° | 120.3° |
| CAE | CAD | HAD | 120.3° | 119.9° |
| CAD | CAE | HAE | 120.1° | 119.8° |
| CAD | CAF | CAS | 121.0° | 119.9° |
| CAF | CAD | HAD | 120.3° | 119.9° |
| CAD | CAF | HAF | 119.5° | 120.0° |
| CAE | CAR | CAJ | 120.5° | 120.2° |
| CAE | CAR | ILA | 120.6° | 119.9° |
| CAR | CAE | HAE | 120.1° | 119.9° |
| CAF | CAS | CAJ | 119.3° | 119.6° |
| CAF | CAS | CAQ | 120.0° | 120.2° |
| CAS | CAF | HAF | 119.5° | 120.1° |
| CAH | CAG | CAT | 121.1° | 120.6° |
| CAG | CAH | CAW | 120.1° | 119.5° |
| CAH | CAG | HAG | 119.5° | 119.7° |
| CAG | CAH | HAH | 119.9° | 120.3° |
| CAG | CAT | CAK | 118.3° | 120.9° |
| CAG | CAT | CAY | 119.9° | 119.6° |
| CAT | CAG | HAG | 119.4° | 119.8° |
| CAH | CAW | CAU | 121.0° | 121.9° |
| CAH | CAW | CAV | 119.3° | 120.1° |
| CAW | CAH | HAH | 119.9° | 120.3° |
| NAO | CAI | NAP | 121.8° | 123.4° |
| CAI | NAO | CAV | 119.4° | 121.6° |
| NAO | CAI | HAI | 119.1° | 118.3° |
| CAI | NAP | CAU | 120.2° | 120.6° |
| NAP | CAI | HAI | 119.1° | 118.3° |
| CAI | NAP | HAP | 119.9° | 119.6° |
| CAR | CAJ | CAS | 120.1° | 119.8° |
| CAJ | CAR | ILA | 118.9° | 119.9° |
| CAR | CAJ | HAJ | 120.0° | 120.1° |
| CAJ | CAS | CAQ | 120.7° | 120.2° |
| CAS | CAJ | HAJ | 120.0° | 120.1° |
| CAT | CAK | CAV | 121.1° | 119.7° |
| CAK | CAT | CAY | 121.6° | 119.6° |
| CAT | CAK | HAK | 119.5° | 120.2° |
| CAK | CAV | CAW | 120.1° | 119.3° |
| CAK | CAV | NAO | 120.2° | 121.6° |
| CAV | CAK | HAK | 119.4° | 120.2° |
| CAX | CAL | NAN | 102.2° | 104.6° |
| CAL | CAX | CAQ | 108.3° | 110.4° |
| CAL | CAX | CAY | 98.8° | 105.0° |
| CAX | CAL | HAL1 | 111.2° | 110.4° |
| CAX | CAL | HAL2 | 111.2° | 110.4° |
| CAL | CAX | HAX | 113.2° | 110.3° |
| CAL | NAN | CAM | 104.7° | 104.2° |
| NAN | CAL | HAL1 | 111.3° | 110.4° |
| NAN | CAL | HAL2 | 111.2° | 110.5° |
| CAL | NAN | HAN | 110.6° | 111.0° |
| CAY | CAM | NAN | 106.1° | 104.6° |
| CAM | CAY | CAT | 105.7° | 110.3° |
| CAM | CAY | CAX | 101.0° | 105.1° |
| CAY | CAM | HAM1 | 110.3° | 110.4° |
| CAY | CAM | HAM2 | 110.3° | 110.4° |
| CAM | CAY | HAY | 109.6° | 110.3° |
| CAM | NAN | HAN | 110.7° | 111.0° |
| NAN | CAM | HAM1 | 110.3° | 110.4° |
| NAN | CAM | HAM2 | 110.3° | 110.4° |
| CAS | CAQ | CAX | 118.6° | 120.0° |
| CAS | CAQ | OAA | 121.0° | 120.0° |
| CAX | CAQ | OAA | 120.2° | 120.0° |
| CAQ | CAX | CAY | 109.7° | 110.4° |
| CAQ | CAX | HAX | 112.9° | 110.3° |
| CAT | CAY | CAX | 118.2° | 110.3° |
| CAT | CAY | HAY | 111.5° | 110.3° |
| CAW | CAU | NAP | 119.1° | 117.4° |
| CAW | CAU | OAB | 122.3° | 121.3° |
| CAU | CAW | CAV | 119.7° | 118.0° |
| NAP | CAU | OAB | 118.5° | 121.3° |
| CAU | NAP | HAP | 119.9° | 119.8° |
| CAW | CAV | NAO | 119.7° | 119.1° |
| CAY | CAX | HAX | 113.1° | 110.4° |
| CAX | CAY | HAY | 110.0° | 110.3° |
| HAL1 | CAL | HAL2 | 109.5° | 110.5° |
| HAM1 | CAM | HAM2 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAD | CAF | HAD | 180.0° | 179.9° |
| CAD | CAE | CAR | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAS | 0.2° | 0.0° |
| CAD | CAE | CAR | CAJ | 0.2° | 0.3° |
| CAD | CAE | CAR | ILA | 179.0° | 179.9° |
| CAE | CAD | CAF | HAF | 179.8° | 180.0° |
| CAF | CAD | CAE | CAR | 0.0° | 0.0° |
| CAD | CAF | CAS | HAF | 180.0° | 180.0° |
| CAD | CAF | CAS | CAJ | 0.6° | 0.2° |
| CAD | CAF | CAS | CAQ | 179.6° | 180.0° |
| CAF | CAD | CAE | HAE | 180.0° | 179.9° |
| CAE | CAR | CAJ | ILA | 178.8° | 179.8° |
| CAE | CAR | CAJ | CAS | 0.6° | 0.6° |
| CAR | CAE | CAD | HAD | 180.0° | 179.9° |
| CAE | CAR | CAJ | HAJ | 179.4° | 180.0° |
| CAF | CAS | CAJ | CAR | 0.8° | 0.6° |
| CAF | CAS | CAJ | CAQ | 179.0° | 179.7° |
| CAF | CAS | CAQ | CAX | 177.0° | 180.0° |
| CAF | CAS | CAQ | OAA | 1.3° | 0.0° |
| CAS | CAF | CAD | HAD | 179.8° | 180.0° |
| CAF | CAS | CAJ | HAJ | 179.2° | 180.0° |
| CAH | CAG | CAT | HAG | 180.0° | 180.0° |
| CAG | CAH | CAW | HAH | 180.0° | 180.0° |
| CAH | CAG | CAT | CAK | 1.3° | 0.1° |
| CAH | CAG | CAT | CAY | 176.8° | 180.0° |
| CAG | CAH | CAW | CAU | 179.5° | 180.0° |
| CAG | CAH | CAW | CAV | 0.0° | 0.0° |
| CAT | CAG | CAH | CAW | 0.8° | 0.1° |
| CAG | CAT | CAK | CAY | 175.4° | 179.9° |
| CAG | CAT | CAK | CAV | 0.9° | 0.1° |
| CAG | CAT | CAY | CAM | 96.3° | 57.1° |
| CAG | CAT | CAY | CAX | 151.6° | 58.6° |
| CAT | CAG | CAH | HAH | 179.1° | 179.9° |
| CAG | CAT | CAK | HAK | 179.1° | 179.8° |
| CAG | CAT | CAY | HAY | 22.7° | 179.2° |
| CAH | CAW | CAV | CAK | 0.4° | 0.0° |
| CAH | CAW | CAU | CAV | 179.5° | 180.0° |
| CAH | CAW | CAU | NAP | 179.9° | 180.0° |
| CAH | CAW | CAU | OAB | 1.1° | 0.0° |
| CAH | CAW | CAV | NAO | 179.6° | 180.0° |
| CAW | CAH | CAG | HAG | 179.1° | 179.9° |
| NAO | CAI | NAP | HAI | 180.0° | 180.0° |
| CAI | NAO | CAV | CAK | 179.6° | 180.0° |
| NAO | CAI | NAP | CAU | 1.0° | 0.0° |
| CAI | NAO | CAV | CAW | 0.5° | 0.0° |
| NAO | CAI | NAP | HAP | 179.0° | 180.0° |
| CAI | NAP | CAU | CAW | 0.6° | 0.0° |
| CAI | NAP | CAU | HAP | 180.0° | 179.9° |
| CAI | NAP | CAU | OAB | 179.5° | 180.0° |
| NAP | CAI | NAO | CAV | 0.5° | 0.0° |
| CAR | CAJ | CAS | HAJ | 180.0° | 179.4° |
| CAR | CAJ | CAS | CAQ | 179.8° | 179.7° |
| CAJ | CAR | CAE | HAE | 179.8° | 179.8° |
| CAJ | CAS | CAQ | CAX | 2.0° | 0.2° |
| CAJ | CAS | CAQ | OAA | 177.7° | 179.7° |
| CAS | CAJ | CAR | ILA | 179.4° | 179.6° |
| CAJ | CAS | CAF | HAF | 179.4° | 179.7° |
| CAT | CAK | CAV | HAK | 180.0° | 179.8° |
| CAK | CAT | CAY | CAM | 79.1° | 122.8° |
| CAT | CAK | CAV | CAW | 0.0° | 0.0° |
| CAT | CAK | CAV | NAO | 179.1° | 180.0° |
| CAK | CAT | CAY | CAX | 33.1° | 121.4° |
| CAK | CAT | CAG | HAG | 178.7° | 179.9° |
| CAK | CAT | CAY | HAY | 162.0° | 0.7° |
| CAV | CAK | CAT | CAY | 176.3° | 180.0° |
| CAK | CAV | CAW | CAU | 180.0° | 180.0° |
| CAK | CAV | CAW | NAO | 179.2° | 180.0° |
| CAX | CAL | NAN | HAL1 | 118.8° | 118.7° |
| CAX | CAL | NAN | HAL2 | 118.8° | 118.8° |
| CAL | CAX | CAY | CAM | 43.9° | 0.1° |
| CAX | CAL | NAN | CAM | 38.6° | 39.6° |
| CAL | CAX | CAQ | CAS | 74.6° | 91.4° |
| CAL | CAX | CAQ | CAY | 106.8° | 115.6° |
| CAL | CAX | CAQ | HAX | 126.2° | 122.1° |
| CAL | CAX | CAQ | OAA | 101.2° | 88.5° |
| CAL | CAX | CAY | CAT | 158.6° | 118.8° |
| CAL | CAX | CAY | HAX | 119.9° | 118.9° |
| CAX | CAL | HAL1 | HAL2 | 123.3° | 122.4° |
| CAX | CAL | NAN | HAN | 80.7° | 159.1° |
| CAL | CAX | CAY | HAY | 71.8° | 119.0° |
| CAL | NAN | CAM | CAY | 10.0° | 39.5° |
| CAL | NAN | CAM | HAN | 119.2° | 119.5° |
| NAN | CAL | CAX | CAQ | 166.2° | 95.0° |
| NAN | CAL | CAX | CAY | 52.0° | 24.0° |
| NAN | CAL | HAL1 | HAL2 | 123.4° | 122.5° |
| NAN | CAL | CAX | HAX | 67.9° | 142.9° |
| CAL | NAN | CAM | HAM1 | 109.4° | 158.3° |
| CAL | NAN | CAM | HAM2 | 129.5° | 79.3° |
| CAY | CAM | NAN | HAM1 | 119.5° | 118.8° |
| CAY | CAM | NAN | HAM2 | 119.5° | 118.8° |
| CAM | CAY | CAX | CAQ | 157.1° | 118.8° |
| CAM | CAY | CAT | CAX | 112.1° | 115.7° |
| CAM | CAY | CAT | HAY | 119.0° | 122.1° |
| CAM | CAY | CAX | HAY | 115.7° | 118.9° |
| CAM | CAY | CAX | HAX | 76.0° | 119.0° |
| CAY | CAM | NAN | HAN | 109.2° | 159.1° |
| CAY | CAM | HAM1 | HAM2 | 121.6° | 122.4° |
| NAN | CAM | CAY | CAT | 145.5° | 142.8° |
| NAN | CAM | CAY | CAX | 21.8° | 23.8° |
| CAM | NAN | CAL | HAL1 | 157.4° | 158.2° |
| CAM | NAN | CAL | HAL2 | 80.2° | 79.2° |
| NAN | CAM | HAM1 | HAM2 | 121.6° | 122.4° |
| NAN | CAM | CAY | HAY | 94.2° | 95.1° |
| CAS | CAQ | CAX | OAA | 175.8° | 180.0° |
| CAS | CAQ | CAX | CAY | 178.6° | 153.0° |
| CAQ | CAS | CAF | HAF | 0.4° | 0.0° |
| CAQ | CAS | CAJ | HAJ | 0.2° | 0.3° |
| CAS | CAQ | CAX | HAX | 51.6° | 30.7° |
| CAQ | CAX | CAY | CAT | 88.2° | 122.2° |
| CAQ | CAX | CAY | HAX | 126.9° | 122.2° |
| CAQ | CAX | CAL | HAL1 | 75.0° | 23.7° |
| CAQ | CAX | CAL | HAL2 | 47.3° | 146.1° |
| CAQ | CAX | CAY | HAY | 41.3° | 0.1° |
| OAA | CAQ | CAX | CAY | 5.6° | 27.1° |
| OAA | CAQ | CAX | HAX | 132.7° | 149.3° |
| ILA | CAR | CAE | HAE | 1.0° | 0.0° |
| ILA | CAR | CAJ | HAJ | 0.6° | 0.2° |
| CAT | CAY | CAX | HAY | 129.6° | 122.1° |
| CAY | CAT | CAG | HAG | 3.2° | 0.0° |
| CAY | CAT | CAK | HAK | 3.7° | 0.2° |
| CAT | CAY | CAX | HAX | 38.7° | 0.0° |
| CAT | CAY | CAM | HAM1 | 95.0° | 98.5° |
| CAT | CAY | CAM | HAM2 | 26.1° | 24.0° |
| CAW | CAU | NAP | OAB | 178.9° | 180.0° |
| CAU | CAW | CAV | NAO | 0.9° | 0.0° |
| CAU | CAW | CAH | HAH | 0.5° | 0.0° |
| CAW | CAU | NAP | HAP | 179.4° | 180.0° |
| NAP | CAU | CAW | CAV | 0.3° | 0.0° |
| CAU | NAP | CAI | HAI | 179.0° | 180.0° |
| OAB | CAU | CAW | CAV | 178.5° | 180.0° |
| OAB | CAU | NAP | HAP | 0.6° | 0.0° |
| CAV | CAW | CAH | HAH | 180.0° | 180.0° |
| CAW | CAV | CAK | HAK | 179.9° | 179.8° |
| CAV | NAO | CAI | HAI | 179.5° | 180.0° |
| NAO | CAV | CAK | HAK | 0.9° | 0.2° |
| CAY | CAX | CAL | HAL1 | 170.8° | 142.6° |
| CAY | CAX | CAL | HAL2 | 66.8° | 94.9° |
| CAX | CAY | CAM | HAM1 | 141.3° | 142.6° |
| CAX | CAY | CAM | HAM2 | 97.7° | 95.0° |
| HAD | CAD | CAE | HAE | 0.0° | 0.0° |
| HAD | CAD | CAF | HAF | 0.3° | 0.0° |
| HAG | CAG | CAH | HAH | 0.9° | 0.0° |
| HAI | CAI | NAP | HAP | 1.0° | 0.0° |
| HAL1 | CAL | CAX | HAX | 51.0° | 98.5° |
| HAL1 | CAL | NAN | HAN | 38.1° | 82.2° |
| HAL2 | CAL | CAX | HAX | 173.3° | 24.0° |
| HAL2 | CAL | NAN | HAN | 160.5° | 40.3° |
| HAX | CAX | CAY | HAY | 168.3° | 122.1° |
| HAN | NAN | CAM | HAM1 | 131.3° | 82.2° |
| HAN | NAN | CAM | HAM2 | 10.3° | 40.3° |
| HAM1 | CAM | CAY | HAY | 25.2° | 23.6° |
| HAM2 | CAM | CAY | HAY | 146.3° | 146.1° |
