W97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAO | sing | 1.53Å | 1.53Å | |
| CAO | CAM | sing | 1.53Å | 1.54Å | |
| CAM | NAI | sing | 1.47Å | 1.48Å | |
| CAM | CAN | sing | 1.53Å | 1.54Å | |
| CAP | CAN | sing | 1.53Å | 1.53Å | |
| OAL | CAJ | sing | 1.35Å | 1.36Å | |
| NAI | CAJ | sing | 1.36Å | 1.32Å | Aromatic |
| NAI | CAE | sing | 1.38Å | 1.33Å | Aromatic |
| CAJ | NAK | doub | 1.31Å | 1.32Å | Aromatic |
| CAE | NAD | doub | 1.32Å | 1.35Å | Aromatic |
| CAE | CAF | sing | 1.41Å | 1.36Å | Aromatic |
| NAD | CAC | sing | 1.33Å | 1.34Å | Aromatic |
| NAK | CAF | sing | 1.36Å | 1.34Å | Aromatic |
| CAF | NAG | doub | 1.33Å | 1.34Å | Aromatic |
| CAC | CAB | sing | 1.43Å | 1.43Å | |
| CAC | CAH | doub | 1.40Å | 1.38Å | Aromatic |
| CAB | CAA | trip | 1.17Å | 1.17Å | |
| NAG | CAH | sing | 1.32Å | 1.39Å | Aromatic |
| CAA | HAA | sing | 1.05Å | 1.06Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAO | HA02 | sing | 1.09Å | 1.10Å | |
| CAO | HA01 | sing | 1.09Å | 1.10Å | |
| CAP | HAP3 | sing | 1.09Å | 1.10Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ3 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| OAL | HAL | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAO | CAM | 109.6° | 109.5° |
| CAQ | CAO | HA02 | 109.4° | 109.4° |
| CAQ | CAO | HA01 | 109.4° | 109.4° |
| CAO | CAQ | HAQ2 | 109.5° | 109.5° |
| CAO | CAQ | HAQ3 | 109.5° | 109.5° |
| CAO | CAQ | HAQ1 | 109.5° | 109.4° |
| CAO | CAM | NAI | 110.3° | 109.5° |
| CAO | CAM | CAN | 109.7° | 109.5° |
| CAO | CAM | HAM | 108.4° | 109.5° |
| CAM | CAO | HA02 | 109.5° | 109.6° |
| CAM | CAO | HA01 | 109.5° | 109.5° |
| NAI | CAM | CAN | 111.1° | 109.5° |
| CAM | NAI | CAJ | 126.9° | 126.3° |
| CAM | NAI | CAE | 125.5° | 126.3° |
| NAI | CAM | HAM | 109.0° | 109.5° |
| CAM | CAN | CAP | 110.3° | 109.5° |
| CAN | CAM | HAM | 108.3° | 109.5° |
| CAM | CAN | HAN1 | 109.3° | 109.4° |
| CAM | CAN | HAN2 | 109.3° | 109.4° |
| CAP | CAN | HAN1 | 109.3° | 109.5° |
| CAP | CAN | HAN2 | 109.3° | 109.5° |
| CAN | CAP | HAP3 | 109.5° | 109.5° |
| CAN | CAP | HAP1 | 109.5° | 109.5° |
| CAN | CAP | HAP2 | 109.4° | 109.4° |
| OAL | CAJ | NAI | 125.0° | 125.0° |
| OAL | CAJ | NAK | 124.5° | 125.0° |
| CAJ | OAL | HAL | 109.5° | 114.0° |
| CAJ | NAI | CAE | 107.5° | 107.3° |
| NAI | CAJ | NAK | 110.5° | 110.0° |
| NAI | CAE | NAD | 131.5° | 133.9° |
| NAI | CAE | CAF | 107.6° | 106.0° |
| CAJ | NAK | CAF | 106.6° | 109.7° |
| NAD | CAE | CAF | 120.9° | 120.1° |
| CAE | NAD | CAC | 120.5° | 119.8° |
| CAE | CAF | NAK | 107.8° | 107.0° |
| CAE | CAF | NAG | 120.2° | 119.7° |
| NAD | CAC | CAB | 120.0° | 119.9° |
| NAD | CAC | CAH | 119.7° | 120.2° |
| NAK | CAF | NAG | 132.0° | 133.3° |
| CAF | NAG | CAH | 119.5° | 119.9° |
| CAB | CAC | CAH | 120.3° | 119.9° |
| CAC | CAB | CAA | 179.7° | 179.9° |
| CAC | CAH | NAG | 119.2° | 120.4° |
| CAC | CAH | HAH | 120.4° | 119.8° |
| CAB | CAA | HAA | 180.0° | 179.9° |
| NAG | CAH | HAH | 120.4° | 119.8° |
| HAN1 | CAN | HAN2 | 109.5° | 109.5° |
| HA02 | CAO | HA01 | 109.5° | 109.5° |
| HAP3 | CAP | HAP1 | 109.5° | 109.5° |
| HAP3 | CAP | HAP2 | 109.5° | 109.5° |
| HAP1 | CAP | HAP2 | 109.5° | 109.4° |
| HAQ2 | CAQ | HAQ3 | 109.4° | 109.5° |
| HAQ2 | CAQ | HAQ1 | 109.5° | 109.5° |
| HAQ3 | CAQ | HAQ1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAO | CAM | HA02 | 120.0° | 120.0° |
| CAQ | CAO | CAM | HA01 | 120.0° | 119.9° |
| CAQ | CAO | CAM | NAI | 56.9° | 65.3° |
| CAQ | CAO | CAM | CAN | 179.6° | 174.7° |
| CAQ | CAO | CAM | HAM | 62.3° | 54.7° |
| CAQ | CAO | HA02 | HA01 | 119.9° | 119.9° |
| CAO | CAQ | HAQ2 | HAQ3 | 120.0° | 120.1° |
| CAO | CAQ | HAQ2 | HAQ1 | 120.0° | 120.0° |
| CAO | CAQ | HAQ3 | HAQ1 | 120.0° | 120.0° |
| CAO | CAM | NAI | CAN | 121.9° | 120.0° |
| CAO | CAM | NAI | HAM | 118.8° | 120.0° |
| CAO | CAM | CAN | HAM | 118.1° | 120.0° |
| CAO | CAM | CAN | CAP | 59.1° | 174.5° |
| CAO | CAM | NAI | CAJ | 83.1° | 60.0° |
| CAO | CAM | NAI | CAE | 97.7° | 120.0° |
| CAO | CAM | CAN | HAN1 | 61.0° | 65.5° |
| CAO | CAM | CAN | HAN2 | 179.3° | 54.5° |
| CAM | CAO | HA02 | HA01 | 120.0° | 120.0° |
| CAM | CAO | CAQ | HAQ2 | 180.0° | 174.9° |
| CAM | CAO | CAQ | HAQ3 | 60.0° | 65.0° |
| CAM | CAO | CAQ | HAQ1 | 60.0° | 54.9° |
| NAI | CAM | CAN | HAM | 119.7° | 120.0° |
| NAI | CAM | CAN | CAP | 178.7° | 65.5° |
| CAM | NAI | CAJ | OAL | 0.8° | 0.0° |
| CAM | NAI | CAJ | CAE | 179.3° | 180.0° |
| CAM | NAI | CAJ | NAK | 179.3° | 179.9° |
| CAM | NAI | CAE | NAD | 0.2° | 0.0° |
| CAM | NAI | CAE | CAF | 179.3° | 180.0° |
| NAI | CAM | CAN | HAN1 | 61.2° | 54.6° |
| NAI | CAM | CAN | HAN2 | 58.5° | 174.6° |
| NAI | CAM | CAO | HA02 | 176.9° | 174.7° |
| NAI | CAM | CAO | HA01 | 63.1° | 54.6° |
| CAM | CAN | CAP | HAN1 | 120.1° | 120.0° |
| CAM | CAN | CAP | HAN2 | 120.1° | 120.0° |
| CAN | CAM | NAI | CAJ | 38.7° | 60.1° |
| CAN | CAM | NAI | CAE | 140.4° | 120.0° |
| CAM | CAN | HAN1 | HAN2 | 119.6° | 120.0° |
| CAN | CAM | CAO | HA02 | 60.4° | 54.7° |
| CAN | CAM | CAO | HA01 | 59.6° | 65.4° |
| CAM | CAN | CAP | HAP3 | 180.0° | 54.9° |
| CAM | CAN | CAP | HAP1 | 60.0° | 65.2° |
| CAM | CAN | CAP | HAP2 | 60.0° | 174.9° |
| CAP | CAN | CAM | HAM | 59.0° | 54.5° |
| CAP | CAN | HAN1 | HAN2 | 119.6° | 120.0° |
| CAN | CAP | HAP3 | HAP1 | 120.0° | 120.0° |
| CAN | CAP | HAP3 | HAP2 | 120.0° | 120.0° |
| CAN | CAP | HAP1 | HAP2 | 120.0° | 119.9° |
| OAL | CAJ | NAI | NAK | 180.0° | 180.0° |
| OAL | CAJ | NAI | CAE | 180.0° | 180.0° |
| OAL | CAJ | NAK | CAF | 179.9° | 180.0° |
| CAJ | NAI | CAE | NAD | 179.5° | 180.0° |
| CAJ | NAI | CAE | CAF | 0.0° | 0.0° |
| NAI | CAJ | NAK | CAF | 0.0° | 0.0° |
| CAJ | NAI | CAM | HAM | 158.0° | 180.0° |
| NAI | CAJ | OAL | HAL | 179.9° | 90.0° |
| CAE | NAI | CAJ | NAK | 0.0° | 0.0° |
| NAI | CAE | NAD | CAF | 179.5° | 180.0° |
| NAI | CAE | NAD | CAC | 179.5° | 180.0° |
| NAI | CAE | CAF | NAK | 0.0° | 0.0° |
| NAI | CAE | CAF | NAG | 179.8° | 179.7° |
| CAE | NAI | CAM | HAM | 21.1° | 0.0° |
| CAJ | NAK | CAF | CAE | 0.0° | 0.0° |
| CAJ | NAK | CAF | NAG | 179.8° | 179.6° |
| NAK | CAJ | OAL | HAL | 0.0° | 89.9° |
| NAD | CAE | CAF | NAK | 179.5° | 179.9° |
| NAD | CAE | CAF | NAG | 0.3° | 0.3° |
| CAE | NAD | CAC | CAB | 179.1° | 180.0° |
| CAE | NAD | CAC | CAH | 0.3° | 0.3° |
| CAF | CAE | NAD | CAC | 0.1° | 0.0° |
| CAE | CAF | NAK | NAG | 179.8° | 179.6° |
| CAE | CAF | NAG | CAH | 0.1° | 0.3° |
| NAD | CAC | CAB | CAH | 179.4° | 179.7° |
| NAD | CAC | CAB | CAA | 58.5° | 135.7° |
| NAD | CAC | CAH | NAG | 0.4° | 0.3° |
| NAD | CAC | CAH | HAH | 179.6° | 179.8° |
| NAK | CAF | NAG | CAH | 179.7° | 179.8° |
| CAF | NAG | CAH | CAC | 0.3° | 0.0° |
| CAF | NAG | CAH | HAH | 179.8° | 179.9° |
| CAB | CAC | CAH | NAG | 178.9° | 180.0° |
| CAC | CAB | CAA | HAA | 118.2° | 156.0° |
| CAB | CAC | CAH | HAH | 1.1° | 0.0° |
| CAH | CAC | CAB | CAA | 120.8° | 44.5° |
| CAC | CAH | NAG | HAH | 180.0° | 180.0° |
| HAM | CAM | CAN | HAN1 | 179.1° | 174.6° |
| HAM | CAM | CAN | HAN2 | 61.2° | 65.4° |
| HAM | CAM | CAO | HA02 | 57.7° | 65.3° |
| HAM | CAM | CAO | HA01 | 177.7° | 174.6° |
| HAN1 | CAN | CAP | HAP3 | 59.9° | 174.8° |
| HAN1 | CAN | CAP | HAP1 | 179.9° | 54.8° |
| HAN1 | CAN | CAP | HAP2 | 60.1° | 65.1° |
| HAN2 | CAN | CAP | HAP3 | 59.9° | 65.1° |
| HAN2 | CAN | CAP | HAP1 | 60.1° | 174.9° |
| HAN2 | CAN | CAP | HAP2 | 179.9° | 55.0° |
| HA02 | CAO | CAQ | HAQ2 | 59.9° | 54.8° |
| HA02 | CAO | CAQ | HAQ3 | 60.0° | 174.9° |
| HA02 | CAO | CAQ | HAQ1 | 180.0° | 65.2° |
| HA01 | CAO | CAQ | HAQ2 | 60.0° | 65.2° |
| HA01 | CAO | CAQ | HAQ3 | 180.0° | 54.9° |
| HA01 | CAO | CAQ | HAQ1 | 60.0° | 174.8° |
| HAP3 | CAP | HAP1 | HAP2 | 120.0° | 120.0° |
| HAQ2 | CAQ | HAQ3 | HAQ1 | 120.0° | 120.0° |
