KDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CBA | doub | 1.38Å | 1.38Å | Aromatic |
| CBA | BRBB | sing | 1.89Å | 1.95Å | |
| CBA | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CAY | doub | 1.38Å | 1.41Å | Aromatic |
| CAY | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CAT | sing | 1.51Å | 1.42Å | |
| CAT | NAN | sing | 1.46Å | 1.52Å | |
| NAN | CAO | sing | 1.38Å | 1.38Å | |
| NAN | CAM | sing | 1.35Å | 1.37Å | |
| CAO | NAU | sing | 1.38Å | 1.35Å | |
| CAO | CAF | doub | 1.37Å | 1.42Å | |
| CAM | OAL | doub | 1.22Å | 1.23Å | |
| CAM | NAD | sing | 1.35Å | 1.42Å | |
| NAD | CAE | sing | 1.35Å | 1.41Å | |
| CAE | OAA | doub | 1.22Å | 1.24Å | |
| CAE | CAF | sing | 1.41Å | 1.41Å | |
| CAF | NAG | sing | 1.41Å | 1.36Å | |
| NAG | CAB | sing | 1.47Å | 1.48Å | |
| NAG | SAH | sing | 1.66Å | 1.57Å | |
| SAH | OAP | doub | 1.42Å | 1.51Å | |
| SAH | OAC | doub | 1.42Å | 1.52Å | |
| SAH | CAI | sing | 1.76Å | 1.78Å | |
| CAI | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAQ | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAS | sing | 1.38Å | 1.38Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAT | HAT1 | sing | 1.09Å | 1.10Å | |
| CAT | HAT2 | sing | 1.09Å | 1.10Å | |
| NAU | HAU1 | sing | 0.97Å | 1.00Å | |
| NAU | HAU2 | sing | 0.97Å | 1.00Å | |
| NAD | HAD | sing | 0.97Å | 1.00Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAW | CAV | 122.3° | 120.0° |
| CAW | CAX | CBA | 121.2° | 120.0° |
| CAX | CAW | HAW | 118.9° | 120.0° |
| CAW | CAX | HAX | 119.4° | 120.1° |
| CAW | CAV | CAY | 115.7° | 120.0° |
| CAW | CAV | CAT | 123.9° | 120.0° |
| CAV | CAW | HAW | 118.8° | 120.0° |
| CAX | CBA | BRBB | 118.6° | 120.0° |
| CAX | CBA | CAZ | 118.7° | 120.0° |
| CBA | CAX | HAX | 119.4° | 120.0° |
| BRBB | CBA | CAZ | 122.7° | 120.0° |
| CBA | CAZ | CAY | 119.8° | 120.0° |
| CBA | CAZ | HAZ | 120.1° | 120.0° |
| CAZ | CAY | CAV | 122.2° | 120.0° |
| CAY | CAZ | HAZ | 120.1° | 120.0° |
| CAZ | CAY | HAY | 118.9° | 120.0° |
| CAY | CAV | CAT | 120.3° | 120.0° |
| CAV | CAY | HAY | 118.8° | 120.0° |
| CAV | CAT | NAN | 116.7° | 109.5° |
| CAV | CAT | HAT1 | 107.6° | 109.5° |
| CAV | CAT | HAT2 | 107.6° | 109.4° |
| CAT | NAN | CAO | 121.6° | 119.8° |
| CAT | NAN | CAM | 118.5° | 119.8° |
| NAN | CAT | HAT1 | 107.6° | 109.5° |
| NAN | CAT | HAT2 | 107.6° | 109.5° |
| CAO | NAN | CAM | 119.8° | 120.4° |
| NAN | CAO | NAU | 122.4° | 120.4° |
| NAN | CAO | CAF | 120.2° | 119.4° |
| NAN | CAM | OAL | 120.6° | 119.5° |
| NAN | CAM | NAD | 121.8° | 121.0° |
| NAU | CAO | CAF | 117.4° | 120.3° |
| CAO | NAU | HAU1 | 109.5° | 119.9° |
| CAO | NAU | HAU2 | 109.5° | 120.0° |
| CAO | CAF | CAE | 120.5° | 119.0° |
| CAO | CAF | NAG | 122.2° | 120.5° |
| OAL | CAM | NAD | 117.6° | 119.5° |
| CAM | NAD | CAE | 119.3° | 120.6° |
| CAM | NAD | HAD | 120.3° | 119.7° |
| NAD | CAE | OAA | 119.3° | 120.2° |
| NAD | CAE | CAF | 118.2° | 119.6° |
| CAE | NAD | HAD | 120.3° | 119.7° |
| OAA | CAE | CAF | 122.4° | 120.2° |
| CAE | CAF | NAG | 117.2° | 120.5° |
| CAF | NAG | CAB | 117.6° | 120.0° |
| CAF | NAG | SAH | 120.4° | 120.0° |
| CAB | NAG | SAH | 121.4° | 120.0° |
| NAG | CAB | HAB1 | 109.5° | 109.5° |
| NAG | CAB | HAB2 | 109.5° | 109.5° |
| NAG | CAB | HAB3 | 109.4° | 109.5° |
| NAG | SAH | OAP | 110.9° | 106.4° |
| NAG | SAH | OAC | 108.9° | 106.4° |
| NAG | SAH | CAI | 110.5° | 107.2° |
| OAP | SAH | OAC | 112.0° | 123.2° |
| OAP | SAH | CAI | 102.4° | 106.4° |
| OAC | SAH | CAI | 112.0° | 106.4° |
| SAH | CAI | CAJ | 120.0° | 120.0° |
| SAH | CAI | CAQ | 120.6° | 120.0° |
| CAJ | CAI | CAQ | 119.3° | 120.0° |
| CAI | CAJ | CAK | 120.3° | 120.0° |
| CAI | CAJ | HAJ | 119.8° | 120.0° |
| CAI | CAQ | CAR | 120.0° | 120.0° |
| CAI | CAQ | HAQ | 120.0° | 120.0° |
| CAJ | CAK | CAS | 120.3° | 120.0° |
| CAK | CAJ | HAJ | 119.9° | 120.0° |
| CAJ | CAK | HAK | 119.9° | 120.0° |
| CAK | CAS | CAR | 118.8° | 120.0° |
| CAS | CAK | HAK | 119.9° | 120.0° |
| CAK | CAS | HAS | 120.6° | 120.0° |
| CAS | CAR | CAQ | 121.3° | 120.0° |
| CAR | CAS | HAS | 120.6° | 120.0° |
| CAS | CAR | HAR | 119.4° | 120.0° |
| CAR | CAQ | HAQ | 120.0° | 120.0° |
| CAQ | CAR | HAR | 119.4° | 120.0° |
| HAT1 | CAT | HAT2 | 109.5° | 109.5° |
| HAU1 | NAU | HAU2 | 109.5° | 120.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAW | CAV | HAW | 180.0° | 179.7° |
| CAW | CAX | CBA | HAX | 180.0° | 179.9° |
| CAW | CAX | CBA | BRBB | 179.5° | 180.0° |
| CAW | CAX | CBA | CAZ | 0.9° | 0.0° |
| CAX | CAW | CAV | CAY | 0.9° | 0.0° |
| CAX | CAW | CAV | CAT | 177.7° | 179.9° |
| CAV | CAW | CAX | CBA | 0.9° | 0.1° |
| CAW | CAV | CAY | CAZ | 0.9° | 0.0° |
| CAW | CAV | CAY | CAT | 176.9° | 180.0° |
| CAW | CAV | CAT | NAN | 37.8° | 90.0° |
| CAV | CAW | CAX | HAX | 179.1° | 180.0° |
| CAW | CAV | CAY | HAY | 179.1° | 180.0° |
| CAW | CAV | CAT | HAT1 | 158.9° | 150.0° |
| CAW | CAV | CAT | HAT2 | 83.2° | 30.0° |
| CAX | CBA | BRBB | CAZ | 179.6° | 180.0° |
| CAX | CBA | CAZ | CAY | 0.9° | 0.0° |
| CBA | CAX | CAW | HAW | 179.0° | 179.7° |
| CAX | CBA | CAZ | HAZ | 179.1° | 180.0° |
| BRBB | CBA | CAZ | CAY | 179.5° | 179.9° |
| BRBB | CBA | CAX | HAX | 0.5° | 0.1° |
| BRBB | CBA | CAZ | HAZ | 0.5° | 0.0° |
| CBA | CAZ | CAY | HAZ | 180.0° | 179.9° |
| CBA | CAZ | CAY | CAV | 0.9° | 0.1° |
| CAZ | CBA | CAX | HAX | 179.1° | 180.0° |
| CBA | CAZ | CAY | HAY | 179.1° | 180.0° |
| CAZ | CAY | CAV | HAY | 180.0° | 180.0° |
| CAZ | CAY | CAV | CAT | 177.8° | 180.0° |
| CAY | CAV | CAT | NAN | 145.5° | 90.0° |
| CAY | CAV | CAW | HAW | 179.1° | 179.7° |
| CAV | CAY | CAZ | HAZ | 179.1° | 180.0° |
| CAY | CAV | CAT | HAT1 | 24.5° | 30.0° |
| CAY | CAV | CAT | HAT2 | 93.5° | 150.0° |
| CAV | CAT | NAN | HAT1 | 121.1° | 120.0° |
| CAV | CAT | NAN | HAT2 | 121.1° | 119.9° |
| CAV | CAT | NAN | CAO | 97.3° | 90.0° |
| CAV | CAT | NAN | CAM | 85.6° | 90.2° |
| CAT | CAV | CAW | HAW | 2.3° | 0.3° |
| CAT | CAV | CAY | HAY | 2.2° | 0.0° |
| CAV | CAT | HAT1 | HAT2 | 116.7° | 120.0° |
| CAT | NAN | CAO | CAM | 177.0° | 179.8° |
| CAT | NAN | CAO | NAU | 0.9° | 0.1° |
| CAT | NAN | CAO | CAF | 179.9° | 180.0° |
| CAT | NAN | CAM | OAL | 0.7° | 0.0° |
| CAT | NAN | CAM | NAD | 179.6° | 180.0° |
| NAN | CAT | HAT1 | HAT2 | 116.7° | 120.0° |
| NAN | CAO | NAU | CAF | 179.0° | 179.9° |
| CAO | NAN | CAM | OAL | 177.8° | 179.8° |
| CAO | NAN | CAM | NAD | 2.4° | 0.2° |
| NAN | CAO | CAF | CAE | 2.6° | 0.0° |
| NAN | CAO | CAF | NAG | 179.8° | 180.0° |
| CAO | NAN | CAT | HAT1 | 23.8° | 30.1° |
| CAO | NAN | CAT | HAT2 | 141.6° | 150.1° |
| NAN | CAO | NAU | HAU1 | 180.0° | 6.3° |
| NAN | CAO | NAU | HAU2 | 60.0° | 173.7° |
| CAM | NAN | CAO | NAU | 177.9° | 179.7° |
| CAM | NAN | CAO | CAF | 3.1° | 0.2° |
| NAN | CAM | OAL | NAD | 179.8° | 180.0° |
| NAN | CAM | NAD | CAE | 1.2° | 0.0° |
| CAM | NAN | CAT | HAT1 | 153.3° | 149.7° |
| CAM | NAN | CAT | HAT2 | 35.4° | 29.7° |
| NAN | CAM | NAD | HAD | 178.8° | 180.0° |
| NAU | CAO | CAF | CAE | 178.4° | 180.0° |
| NAU | CAO | CAF | NAG | 0.8° | 0.0° |
| CAO | NAU | HAU1 | HAU2 | 120.0° | 179.9° |
| CAO | CAF | CAE | NAD | 1.3° | 0.3° |
| CAO | CAF | CAE | OAA | 179.2° | 180.0° |
| CAO | CAF | CAE | NAG | 177.7° | 180.0° |
| CAO | CAF | NAG | CAB | 102.1° | 48.4° |
| CAO | CAF | NAG | SAH | 86.6° | 131.5° |
| CAF | CAO | NAU | HAU1 | 1.0° | 173.7° |
| CAF | CAO | NAU | HAU2 | 119.0° | 6.4° |
| OAL | CAM | NAD | CAE | 179.1° | 180.0° |
| OAL | CAM | NAD | HAD | 0.9° | 0.0° |
| CAM | NAD | CAE | HAD | 180.0° | 179.9° |
| CAM | NAD | CAE | OAA | 178.5° | 180.0° |
| CAM | NAD | CAE | CAF | 0.6° | 0.3° |
| NAD | CAE | OAA | CAF | 177.9° | 179.7° |
| NAD | CAE | CAF | NAG | 179.0° | 179.7° |
| OAA | CAE | CAF | NAG | 3.1° | 0.0° |
| OAA | CAE | NAD | HAD | 1.5° | 0.0° |
| CAE | CAF | NAG | CAB | 75.5° | 131.6° |
| CAE | CAF | NAG | SAH | 95.7° | 48.5° |
| CAF | CAE | NAD | HAD | 179.4° | 179.8° |
| CAF | NAG | CAB | SAH | 171.2° | 179.9° |
| CAF | NAG | SAH | OAP | 53.3° | 136.1° |
| CAF | NAG | SAH | OAC | 177.0° | 3.2° |
| CAF | NAG | SAH | CAI | 59.5° | 110.3° |
| CAF | NAG | CAB | HAB1 | 180.0° | 121.8° |
| CAF | NAG | CAB | HAB2 | 60.0° | 118.2° |
| CAF | NAG | CAB | HAB3 | 60.0° | 1.7° |
| CAB | NAG | SAH | OAP | 135.7° | 43.8° |
| CAB | NAG | SAH | OAC | 12.1° | 176.7° |
| CAB | NAG | SAH | CAI | 111.4° | 69.8° |
| NAG | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| NAG | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| NAG | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| NAG | SAH | OAP | OAC | 121.9° | 123.0° |
| NAG | SAH | OAP | CAI | 117.9° | 114.1° |
| NAG | SAH | OAC | CAI | 122.6° | 114.1° |
| NAG | SAH | CAI | CAJ | 80.3° | 90.0° |
| NAG | SAH | CAI | CAQ | 99.8° | 90.2° |
| SAH | NAG | CAB | HAB1 | 8.8° | 58.1° |
| SAH | NAG | CAB | HAB2 | 128.8° | 61.8° |
| SAH | NAG | CAB | HAB3 | 111.2° | 178.2° |
| OAP | SAH | OAC | CAI | 114.4° | 122.9° |
| OAP | SAH | CAI | CAJ | 37.9° | 23.6° |
| OAP | SAH | CAI | CAQ | 142.0° | 156.2° |
| OAC | SAH | CAI | CAJ | 158.1° | 156.5° |
| OAC | SAH | CAI | CAQ | 21.9° | 23.3° |
| SAH | CAI | CAJ | CAQ | 179.9° | 179.8° |
| SAH | CAI | CAJ | CAK | 179.5° | 180.0° |
| SAH | CAI | CAQ | CAR | 179.6° | 179.8° |
| SAH | CAI | CAJ | HAJ | 0.5° | 0.1° |
| SAH | CAI | CAQ | HAQ | 0.4° | 0.0° |
| CAI | CAJ | CAK | HAJ | 180.0° | 179.9° |
| CAI | CAJ | CAK | CAS | 0.1° | NaN° |
| CAJ | CAI | CAQ | CAR | 0.4° | 0.5° |
| CAJ | CAI | CAQ | HAQ | 179.6° | 179.8° |
| CAI | CAJ | CAK | HAK | 179.9° | 180.0° |
| CAQ | CAI | CAJ | CAK | 0.4° | 0.2° |
| CAI | CAQ | CAR | CAS | 0.0° | 0.4° |
| CAI | CAQ | CAR | HAQ | 180.0° | 179.8° |
| CAQ | CAI | CAJ | HAJ | 179.6° | 179.7° |
| CAI | CAQ | CAR | HAR | 180.0° | 179.7° |
| CAJ | CAK | CAS | HAK | 180.0° | 180.0° |
| CAJ | CAK | CAS | CAR | 0.2° | 0.0° |
| CAJ | CAK | CAS | HAS | 179.8° | 179.9° |
| CAK | CAS | CAR | HAS | 180.0° | 180.0° |
| CAK | CAS | CAR | CAQ | 0.3° | 0.2° |
| CAS | CAK | CAJ | HAJ | 179.9° | 179.9° |
| CAK | CAS | CAR | HAR | 179.7° | 179.9° |
| CAS | CAR | CAQ | HAR | 180.0° | 179.8° |
| CAS | CAR | CAQ | HAQ | 180.0° | 179.8° |
| CAR | CAS | CAK | HAK | 179.8° | 180.0° |
| CAQ | CAR | CAS | HAS | 179.7° | 179.8° |
| HAW | CAW | CAX | HAX | 1.0° | 0.4° |
| HAZ | CAZ | CAY | HAY | 0.9° | 0.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAJ | CAJ | CAK | HAK | 0.1° | 0.1° |
| HAQ | CAQ | CAR | HAR | 0.0° | 0.1° |
| HAK | CAK | CAS | HAS | 0.2° | 0.1° |
| HAS | CAS | CAR | HAR | 0.3° | 0.0° |
