NEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAU | sing | 1.74Å | 1.72Å | |
| CAA | CAP | sing | 1.51Å | 1.39Å | |
| CAU | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAQ | sing | 1.51Å | 1.39Å | |
| CAQ | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | NAN | doub | 1.30Å | 1.33Å | Aromatic |
| CAI | NAV | sing | 1.35Å | 1.33Å | Aromatic |
| CAJ | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| NAN | CAE | sing | 1.34Å | 1.33Å | Aromatic |
| CAK | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | OAO | sing | 1.36Å | 1.36Å | |
| NAV | CAM | sing | 1.46Å | 1.48Å | |
| NAV | CAH | sing | 1.37Å | 1.33Å | Aromatic |
| OAO | CAS | sing | 1.36Å | 1.36Å | |
| CAL | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAR | sing | 1.51Å | 1.39Å | |
| CAE | CAH | doub | 1.35Å | 1.33Å | Aromatic |
| CAS | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAU | CAP | 119.5° | 120.0° |
| CL1 | CAU | CAQ | 120.3° | 120.0° |
| CAA | CAP | CAU | 119.7° | 120.0° |
| CAA | CAP | CAJ | 120.2° | 120.0° |
| CAP | CAA | H1 | 109.5° | 109.5° |
| CAP | CAA | H2 | 109.5° | 109.4° |
| CAP | CAA | H3 | 109.5° | 109.5° |
| CAP | CAU | CAQ | 120.2° | 120.1° |
| CAU | CAP | CAJ | 120.1° | 120.1° |
| CAU | CAQ | CAB | 120.5° | 120.0° |
| CAU | CAQ | CAK | 119.7° | 120.0° |
| CAP | CAJ | CAT | 119.8° | 119.9° |
| CAP | CAJ | H4 | 120.1° | 120.0° |
| CAB | CAQ | CAK | 119.9° | 120.0° |
| CAQ | CAB | H5 | 109.5° | 109.4° |
| CAQ | CAB | H6 | 109.4° | 109.5° |
| CAQ | CAB | H7 | 109.5° | 109.5° |
| CAQ | CAK | CAT | 120.5° | 119.9° |
| CAQ | CAK | H8 | 119.7° | 120.0° |
| NAN | CAI | NAV | 107.9° | 108.7° |
| CAI | NAN | CAE | 108.1° | 109.3° |
| NAN | CAI | H17 | 126.0° | 125.7° |
| CAI | NAV | CAM | 126.4° | 126.5° |
| CAI | NAV | CAH | 107.9° | 107.2° |
| NAV | CAI | H17 | 126.0° | 125.6° |
| CAJ | CAT | CAK | 119.7° | 119.9° |
| CAJ | CAT | OAO | 121.6° | 120.0° |
| CAT | CAJ | H4 | 120.1° | 120.0° |
| NAN | CAE | CAH | 107.9° | 108.0° |
| NAN | CAE | H16 | 126.1° | 126.0° |
| CAK | CAT | OAO | 118.7° | 120.0° |
| CAT | CAK | H8 | 119.7° | 120.0° |
| CAT | OAO | CAS | 114.3° | 118.0° |
| CAM | NAV | CAH | 125.7° | 126.4° |
| NAV | CAM | CAR | 108.6° | 109.5° |
| NAV | CAM | H13 | 109.7° | 109.5° |
| NAV | CAM | H14 | 109.7° | 109.4° |
| NAV | CAH | CAE | 108.2° | 106.8° |
| NAV | CAH | H15 | 125.9° | 126.6° |
| OAO | CAS | CAL | 119.1° | 120.1° |
| OAO | CAS | CAG | 121.0° | 120.1° |
| CAS | CAL | CAR | 120.4° | 119.9° |
| CAL | CAS | CAG | 119.8° | 119.9° |
| CAS | CAL | H9 | 119.8° | 120.0° |
| CAL | CAR | CAM | 119.5° | 120.0° |
| CAL | CAR | CAF | 120.1° | 120.1° |
| CAR | CAL | H9 | 119.8° | 120.0° |
| CAM | CAR | CAF | 120.5° | 120.0° |
| CAR | CAM | H13 | 109.7° | 109.5° |
| CAR | CAM | H14 | 109.7° | 109.5° |
| CAE | CAH | H15 | 125.9° | 126.6° |
| CAH | CAE | H16 | 126.1° | 126.0° |
| CAS | CAG | CAD | 119.7° | 119.9° |
| CAS | CAG | H10 | 120.1° | 120.0° |
| CAR | CAF | CAD | 119.5° | 120.1° |
| CAR | CAF | H12 | 120.2° | 119.9° |
| CAG | CAD | CAF | 120.5° | 120.0° |
| CAD | CAG | H10 | 120.1° | 120.1° |
| CAG | CAD | H11 | 119.7° | 119.9° |
| CAF | CAD | H11 | 119.8° | 120.0° |
| CAD | CAF | H12 | 120.2° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.5° |
| H13 | CAM | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAU | CAP | CAA | 0.1° | 0.0° |
| CL1 | CAU | CAP | CAQ | 180.0° | 180.0° |
| CL1 | CAU | CAP | CAJ | 179.9° | 179.7° |
| CL1 | CAU | CAQ | CAB | 0.0° | 0.0° |
| CL1 | CAU | CAQ | CAK | 179.9° | 180.0° |
| CAA | CAP | CAU | CAJ | 179.8° | 179.8° |
| CAA | CAP | CAU | CAQ | 179.9° | 180.0° |
| CAA | CAP | CAJ | CAT | 179.5° | 180.0° |
| CAP | CAA | H1 | H2 | 120.0° | 120.0° |
| CAP | CAA | H1 | H3 | 120.0° | 120.0° |
| CAP | CAA | H2 | H3 | 120.0° | 119.9° |
| CAA | CAP | CAJ | H4 | 0.5° | 0.0° |
| CAP | CAU | CAQ | CAB | 179.9° | 180.0° |
| CAP | CAU | CAQ | CAK | 0.0° | 0.0° |
| CAU | CAP | CAJ | CAT | 0.3° | 0.3° |
| CAU | CAP | CAA | H1 | 90.1° | 90.2° |
| CAU | CAP | CAA | H2 | 149.9° | 29.8° |
| CAU | CAP | CAA | H3 | 29.9° | 149.7° |
| CAU | CAP | CAJ | H4 | 179.7° | 179.7° |
| CAQ | CAU | CAP | CAJ | 0.1° | 0.3° |
| CAU | CAQ | CAB | CAK | 179.9° | 180.0° |
| CAU | CAQ | CAK | CAT | 0.4° | 0.3° |
| CAU | CAQ | CAB | H5 | 89.9° | 90.0° |
| CAU | CAQ | CAB | H6 | 150.0° | 150.0° |
| CAU | CAQ | CAB | H7 | 30.1° | 30.0° |
| CAU | CAQ | CAK | H8 | 179.6° | 179.9° |
| CAP | CAJ | CAT | H4 | 180.0° | 180.0° |
| CAP | CAJ | CAT | CAK | 0.7° | 0.0° |
| CAP | CAJ | CAT | OAO | 179.4° | 180.0° |
| CAJ | CAP | CAA | H1 | 90.1° | 90.0° |
| CAJ | CAP | CAA | H2 | 29.9° | 150.0° |
| CAJ | CAP | CAA | H3 | 149.9° | 30.1° |
| CAB | CAQ | CAK | CAT | 179.5° | 179.7° |
| CAQ | CAB | H5 | H6 | 120.0° | 120.0° |
| CAQ | CAB | H5 | H7 | 120.0° | 120.0° |
| CAQ | CAB | H6 | H7 | 120.0° | 120.0° |
| CAB | CAQ | CAK | H8 | 0.5° | 0.0° |
| CAQ | CAK | CAT | CAJ | 0.8° | 0.3° |
| CAQ | CAK | CAT | H8 | 180.0° | 179.7° |
| CAQ | CAK | CAT | OAO | 179.5° | 179.7° |
| CAK | CAQ | CAB | H5 | 89.9° | 90.0° |
| CAK | CAQ | CAB | H6 | 30.1° | 30.0° |
| CAK | CAQ | CAB | H7 | 150.0° | 150.1° |
| NAN | CAI | NAV | H17 | 180.0° | 179.6° |
| NAN | CAI | NAV | CAM | 179.7° | 179.8° |
| NAN | CAI | NAV | CAH | 0.5° | 0.4° |
| CAI | NAN | CAE | CAH | 0.1° | 0.3° |
| CAI | NAN | CAE | H16 | 179.9° | 179.7° |
| NAV | CAI | NAN | CAE | 0.4° | 0.4° |
| CAI | NAV | CAM | CAH | 179.0° | 179.7° |
| CAI | NAV | CAM | CAR | 91.5° | 90.3° |
| CAI | NAV | CAH | CAE | 0.4° | 0.2° |
| CAI | NAV | CAM | H13 | 28.4° | 149.7° |
| CAI | NAV | CAM | H14 | 148.6° | 29.7° |
| CAI | NAV | CAH | H15 | 179.5° | 179.8° |
| CAJ | CAT | CAK | OAO | 178.8° | 180.0° |
| CAJ | CAT | OAO | CAS | 21.7° | 0.4° |
| CAJ | CAT | CAK | H8 | 179.2° | 179.9° |
| NAN | CAE | CAH | NAV | 0.2° | 0.0° |
| NAN | CAE | CAH | H16 | 180.0° | 180.0° |
| NAN | CAE | CAH | H15 | 179.8° | 179.9° |
| CAE | NAN | CAI | H17 | 179.6° | 179.9° |
| CAK | CAT | OAO | CAS | 159.6° | 179.6° |
| CAK | CAT | CAJ | H4 | 179.3° | 180.0° |
| CAT | OAO | CAS | CAL | 120.0° | 90.1° |
| CAT | OAO | CAS | CAG | 62.3° | 90.2° |
| OAO | CAT | CAJ | H4 | 0.6° | 0.0° |
| OAO | CAT | CAK | H8 | 0.5° | 0.1° |
| NAV | CAM | CAR | CAL | 35.1° | 89.9° |
| NAV | CAM | CAR | H13 | 119.9° | 120.0° |
| NAV | CAM | CAR | H14 | 119.9° | 119.9° |
| CAM | NAV | CAH | CAE | 179.6° | 180.0° |
| NAV | CAM | CAR | CAF | 144.2° | 90.1° |
| NAV | CAM | H13 | H14 | 120.4° | 119.9° |
| CAM | NAV | CAH | H15 | 0.4° | 0.1° |
| CAM | NAV | CAI | H17 | 0.3° | 0.2° |
| CAH | NAV | CAM | CAR | 87.5° | 90.0° |
| NAV | CAH | CAE | H15 | 180.0° | 179.9° |
| CAH | NAV | CAM | H13 | 152.6° | 30.0° |
| CAH | NAV | CAM | H14 | 32.4° | 150.0° |
| NAV | CAH | CAE | H16 | 179.8° | 180.0° |
| CAH | NAV | CAI | H17 | 179.5° | 179.9° |
| OAO | CAS | CAL | CAG | 177.7° | 179.7° |
| OAO | CAS | CAL | CAR | 179.1° | 180.0° |
| OAO | CAS | CAG | CAD | 178.9° | 180.0° |
| OAO | CAS | CAL | H9 | 0.9° | 0.0° |
| OAO | CAS | CAG | H10 | 1.1° | 0.0° |
| CAS | CAL | CAR | H9 | 180.0° | 179.9° |
| CAS | CAL | CAR | CAM | 179.8° | 180.0° |
| CAS | CAL | CAR | CAF | 1.0° | 0.0° |
| CAL | CAS | CAG | CAD | 1.2° | 0.3° |
| CAL | CAS | CAG | H10 | 178.8° | 179.7° |
| CAL | CAR | CAM | CAF | 179.3° | 180.0° |
| CAR | CAL | CAS | CAG | 1.4° | 0.4° |
| CAL | CAR | CAF | CAD | 0.4° | 0.3° |
| CAL | CAR | CAF | H12 | 179.6° | 180.0° |
| CAL | CAR | CAM | H13 | 84.8° | 150.0° |
| CAL | CAR | CAM | H14 | 155.0° | 30.0° |
| CAM | CAR | CAF | CAD | 179.6° | 179.7° |
| CAM | CAR | CAL | H9 | 0.2° | 0.0° |
| CAM | CAR | CAF | H12 | 0.4° | 0.0° |
| CAR | CAM | H13 | H14 | 120.4° | 120.0° |
| CAS | CAG | CAD | H10 | 180.0° | 180.0° |
| CAS | CAG | CAD | CAF | 0.6° | 0.0° |
| CAG | CAS | CAL | H9 | 178.6° | 179.7° |
| CAS | CAG | CAD | H11 | 179.4° | 180.0° |
| CAR | CAF | CAD | CAG | 0.2° | 0.3° |
| CAR | CAF | CAD | H12 | 180.0° | 179.7° |
| CAF | CAR | CAL | H9 | 179.0° | 180.0° |
| CAR | CAF | CAD | H11 | 179.8° | 179.7° |
| CAF | CAR | CAM | H13 | 96.0° | 30.0° |
| CAF | CAR | CAM | H14 | 24.3° | 150.0° |
| CAG | CAD | CAF | H11 | 180.0° | 180.0° |
| CAG | CAD | CAF | H12 | 179.8° | 180.0° |
| CAF | CAD | CAG | H10 | 179.4° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H5 | CAB | H6 | H7 | 120.0° | 120.0° |
| H10 | CAG | CAD | H11 | 0.6° | 0.0° |
| H11 | CAD | CAF | H12 | 0.2° | 0.0° |
| H15 | CAH | CAE | H16 | 0.3° | 0.1° |
