VOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAA | sing | 1.39Å | 1.44Å | Aromatic |
| CAF | CAE | doub | 1.36Å | 1.44Å | Aromatic |
| CAA | CAB | doub | 1.36Å | 1.43Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.38Å | Aromatic |
| CAV | CAU | sing | 1.53Å | 1.53Å | |
| CAB | CAU | sing | 1.51Å | 1.40Å | |
| CAB | CAC | sing | 1.41Å | 1.41Å | Aromatic |
| CAD | CAC | sing | 1.47Å | 1.41Å | Aromatic |
| CAD | CAG | doub | 1.40Å | 1.35Å | Aromatic |
| CAC | NAI | doub | 1.32Å | 1.42Å | Aromatic |
| OAT | CAJ | doub | 1.22Å | 1.25Å | |
| CAG | CAJ | sing | 1.46Å | 1.39Å | |
| CAG | NAH | sing | 1.36Å | 1.40Å | Aromatic |
| NAI | NAH | sing | 1.28Å | 1.30Å | Aromatic |
| CAJ | NAK | sing | 1.35Å | 1.37Å | |
| NAK | CAL | sing | 1.47Å | 1.51Å | |
| NAK | CAP | sing | 1.47Å | 1.52Å | |
| CAL | CAM | sing | 1.51Å | 1.35Å | |
| CAP | CAO | sing | 1.53Å | 1.53Å | |
| CAM | NAS | sing | 1.34Å | 1.33Å | Aromatic |
| CAM | CAN | doub | 1.35Å | 1.37Å | Aromatic |
| NAS | CAR | doub | 1.31Å | 1.32Å | Aromatic |
| CAO | CAN | sing | 1.51Å | 1.45Å | |
| CAN | OAQ | sing | 1.34Å | 1.35Å | Aromatic |
| CAR | OAQ | sing | 1.34Å | 1.43Å | Aromatic |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAR | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| NAH | H8 | sing | 0.97Å | 1.00Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAA | H11 | sing | 1.08Å | 1.08Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAV | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.09Å | 1.10Å | |
| CAV | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAF | CAE | 116.9° | 121.6° |
| CAF | CAA | CAB | 117.7° | 121.8° |
| CAA | CAF | H10 | 121.5° | 119.1° |
| CAF | CAA | H11 | 121.1° | 119.2° |
| CAF | CAE | CAD | 124.7° | 119.5° |
| CAF | CAE | H9 | 117.6° | 120.3° |
| CAE | CAF | H10 | 121.5° | 119.2° |
| CAA | CAB | CAU | 116.9° | 120.2° |
| CAA | CAB | CAC | 122.6° | 119.5° |
| CAB | CAA | H11 | 121.1° | 119.0° |
| CAE | CAD | CAC | 117.9° | 119.2° |
| CAE | CAD | CAG | 137.5° | 136.4° |
| CAD | CAE | H9 | 117.6° | 120.2° |
| CAV | CAU | CAB | 110.4° | 109.4° |
| CAV | CAU | H12 | 109.2° | 109.5° |
| CAV | CAU | H13 | 109.3° | 109.5° |
| CAU | CAV | H14 | 109.5° | 109.5° |
| CAU | CAV | H15 | 109.5° | 109.5° |
| CAU | CAV | H16 | 109.5° | 109.4° |
| CAU | CAB | CAC | 120.5° | 120.2° |
| CAB | CAU | H12 | 109.3° | 109.4° |
| CAB | CAU | H13 | 109.2° | 109.4° |
| CAB | CAC | CAD | 119.9° | 118.4° |
| CAB | CAC | NAI | 131.9° | 135.4° |
| CAC | CAD | CAG | 104.4° | 104.4° |
| CAD | CAC | NAI | 108.1° | 106.2° |
| CAD | CAG | CAJ | 125.6° | 126.8° |
| CAD | CAG | NAH | 110.9° | 106.3° |
| CAC | NAI | NAH | 107.9° | 111.4° |
| OAT | CAJ | CAG | 118.1° | 120.0° |
| OAT | CAJ | NAK | 119.1° | 120.0° |
| CAJ | CAG | NAH | 123.3° | 126.9° |
| CAG | CAJ | NAK | 122.7° | 120.0° |
| CAG | NAH | NAI | 108.7° | 111.7° |
| CAG | NAH | H8 | 125.7° | 124.1° |
| NAI | NAH | H8 | 125.7° | 124.2° |
| CAJ | NAK | CAL | 116.7° | 120.8° |
| CAJ | NAK | CAP | 127.8° | 120.8° |
| CAL | NAK | CAP | 115.5° | 118.4° |
| NAK | CAL | CAM | 109.8° | 107.3° |
| NAK | CAL | H6 | 109.4° | 109.9° |
| NAK | CAL | H7 | 109.4° | 110.0° |
| NAK | CAP | CAO | 106.3° | 109.1° |
| NAK | CAP | H1 | 110.3° | 109.6° |
| NAK | CAP | H2 | 110.3° | 109.6° |
| CAL | CAM | NAS | 124.1° | 128.3° |
| CAL | CAM | CAN | 125.9° | 123.9° |
| CAM | CAL | H6 | 109.4° | 109.9° |
| CAM | CAL | H7 | 109.4° | 109.9° |
| CAP | CAO | CAN | 108.9° | 108.8° |
| CAO | CAP | H1 | 110.2° | 109.5° |
| CAO | CAP | H2 | 110.3° | 109.5° |
| CAP | CAO | H3 | 109.6° | 109.6° |
| CAP | CAO | H4 | 109.6° | 109.6° |
| NAS | CAM | CAN | 109.9° | 107.8° |
| CAM | NAS | CAR | 109.3° | 108.5° |
| CAM | CAN | CAO | 124.8° | 124.7° |
| CAM | CAN | OAQ | 106.7° | 107.2° |
| NAS | CAR | OAQ | 106.9° | 108.9° |
| NAS | CAR | H5 | 126.5° | 125.5° |
| CAO | CAN | OAQ | 128.5° | 128.1° |
| CAN | CAO | H3 | 109.6° | 109.5° |
| CAN | CAO | H4 | 109.6° | 109.6° |
| CAN | OAQ | CAR | 107.2° | 107.6° |
| OAQ | CAR | H5 | 126.6° | 125.6° |
| H1 | CAP | H2 | 109.4° | 109.5° |
| H3 | CAO | H4 | 109.4° | 109.7° |
| H6 | CAL | H7 | 109.5° | 109.9° |
| H12 | CAU | H13 | 109.5° | 109.5° |
| H14 | CAV | H15 | 109.5° | 109.5° |
| H14 | CAV | H16 | 109.4° | 109.5° |
| H15 | CAV | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAF | CAE | H10 | 180.0° | 179.7° |
| CAF | CAA | CAB | H11 | 180.0° | 179.6° |
| CAA | CAF | CAE | CAD | 1.5° | 0.1° |
| CAF | CAA | CAB | CAU | 178.8° | 180.0° |
| CAF | CAA | CAB | CAC | 0.2° | 0.5° |
| CAA | CAF | CAE | H9 | 178.5° | 180.0° |
| CAE | CAF | CAA | CAB | 0.5° | 0.3° |
| CAF | CAE | CAD | H9 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 4.0° | 0.0° |
| CAF | CAE | CAD | CAG | 178.2° | 179.5° |
| CAE | CAF | CAA | H11 | 179.5° | 180.0° |
| CAA | CAB | CAU | CAV | 72.2° | 95.0° |
| CAA | CAB | CAU | CAC | 179.1° | 179.5° |
| CAA | CAB | CAC | CAD | 2.8° | 0.5° |
| CAA | CAB | CAC | NAI | 180.0° | 179.9° |
| CAB | CAA | CAF | H10 | 179.5° | 180.0° |
| CAA | CAB | CAU | H12 | 47.9° | 24.9° |
| CAA | CAB | CAU | H13 | 167.7° | 144.9° |
| CAE | CAD | CAC | CAB | 4.6° | 0.2° |
| CAE | CAD | CAC | CAG | 175.9° | 179.7° |
| CAE | CAD | CAC | NAI | 177.6° | 180.0° |
| CAE | CAD | CAG | CAJ | 0.8° | 0.3° |
| CAE | CAD | CAG | NAH | 175.1° | 180.0° |
| CAD | CAE | CAF | H10 | 178.5° | 179.8° |
| CAV | CAU | CAB | H12 | 120.1° | 120.0° |
| CAV | CAU | CAB | H13 | 120.1° | 120.0° |
| CAV | CAU | CAB | CAC | 106.8° | 85.5° |
| CAV | CAU | H12 | H13 | 119.6° | 120.1° |
| CAU | CAV | H14 | H15 | 120.0° | 120.1° |
| CAU | CAV | H14 | H16 | 120.0° | 119.9° |
| CAU | CAV | H15 | H16 | 120.0° | 119.9° |
| CAU | CAB | CAC | CAD | 176.2° | 180.0° |
| CAU | CAB | CAC | NAI | 1.0° | 0.4° |
| CAU | CAB | CAA | H11 | 1.2° | 0.3° |
| CAB | CAU | H12 | H13 | 119.6° | 120.0° |
| CAB | CAU | CAV | H14 | 180.0° | 60.0° |
| CAB | CAU | CAV | H15 | 60.0° | 60.0° |
| CAB | CAU | CAV | H16 | 60.0° | 180.0° |
| CAB | CAC | CAD | NAI | 177.8° | 179.7° |
| CAB | CAC | CAD | CAG | 179.5° | 179.9° |
| CAB | CAC | NAI | NAH | 179.9° | 179.9° |
| CAC | CAB | CAA | H11 | 179.8° | 179.9° |
| CAC | CAB | CAU | H12 | 133.0° | 154.6° |
| CAC | CAB | CAU | H13 | 13.3° | 34.6° |
| CAC | CAD | CAG | CAJ | 175.4° | 179.9° |
| CAC | CAD | CAG | NAH | 0.4° | 0.4° |
| CAD | CAC | NAI | NAH | 2.5° | 0.2° |
| CAC | CAD | CAE | H9 | 176.0° | 180.0° |
| CAG | CAD | CAC | NAI | 1.7° | 0.4° |
| CAD | CAG | CAJ | OAT | 26.2° | 108.0° |
| CAD | CAG | CAJ | NAH | 175.3° | 179.7° |
| CAD | CAG | NAH | NAI | 1.2° | 0.3° |
| CAD | CAG | CAJ | NAK | 157.6° | 72.0° |
| CAD | CAG | NAH | H8 | 178.9° | 179.8° |
| CAG | CAD | CAE | H9 | 1.8° | 0.5° |
| CAC | NAI | NAH | CAG | 2.2° | 0.0° |
| CAC | NAI | NAH | H8 | 177.8° | 180.0° |
| OAT | CAJ | CAG | NAK | 176.2° | 180.0° |
| OAT | CAJ | CAG | NAH | 149.1° | 71.6° |
| OAT | CAJ | NAK | CAL | 2.5° | 174.4° |
| OAT | CAJ | NAK | CAP | 177.9° | 5.5° |
| CAJ | CAG | NAH | NAI | 177.1° | 180.0° |
| CAG | CAJ | NAK | CAL | 173.7° | 5.6° |
| CAG | CAJ | NAK | CAP | 5.9° | 174.5° |
| CAJ | CAG | NAH | H8 | 2.9° | 0.0° |
| CAG | NAH | NAI | H8 | 180.0° | 180.0° |
| NAH | CAG | CAJ | NAK | 27.1° | 108.4° |
| CAJ | NAK | CAL | CAP | 179.6° | 180.0° |
| CAJ | NAK | CAL | CAM | 139.4° | 135.9° |
| CAJ | NAK | CAP | CAO | 117.4° | 115.8° |
| CAJ | NAK | CAP | H1 | 2.1° | 4.1° |
| CAJ | NAK | CAP | H2 | 123.1° | 124.3° |
| CAJ | NAK | CAL | H6 | 100.6° | 104.7° |
| CAJ | NAK | CAL | H7 | 19.3° | 16.4° |
| NAK | CAL | CAM | H6 | 120.1° | 119.4° |
| NAK | CAL | CAM | H7 | 120.1° | 119.6° |
| CAL | NAK | CAP | CAO | 62.2° | 64.2° |
| NAK | CAL | CAM | NAS | 171.0° | 169.1° |
| NAK | CAL | CAM | CAN | 7.0° | 11.2° |
| CAL | NAK | CAP | H1 | 178.3° | 175.9° |
| CAL | NAK | CAP | H2 | 57.3° | 55.7° |
| NAK | CAL | H6 | H7 | 119.8° | 121.1° |
| CAP | NAK | CAL | CAM | 40.3° | 44.1° |
| NAK | CAP | CAO | H1 | 119.5° | 119.9° |
| NAK | CAP | CAO | H2 | 119.5° | 120.0° |
| NAK | CAP | CAO | CAN | 48.2° | 45.2° |
| NAK | CAP | H1 | H2 | 121.5° | 120.3° |
| NAK | CAP | CAO | H3 | 71.7° | 164.9° |
| NAK | CAP | CAO | H4 | 168.1° | 74.6° |
| CAP | NAK | CAL | H6 | 79.8° | 75.3° |
| CAP | NAK | CAL | H7 | 160.3° | 163.6° |
| CAL | CAM | NAS | CAN | 178.3° | 179.7° |
| CAL | CAM | NAS | CAR | 178.5° | 179.6° |
| CAL | CAM | CAN | CAO | 1.8° | 0.5° |
| CAL | CAM | CAN | OAQ | 178.6° | 179.6° |
| CAM | CAL | H6 | H7 | 119.8° | 121.0° |
| CAP | CAO | CAN | CAM | 20.8° | 17.9° |
| CAP | CAO | CAN | H3 | 119.9° | 119.8° |
| CAP | CAO | CAN | H4 | 119.9° | 119.8° |
| CAP | CAO | CAN | OAQ | 158.7° | 162.2° |
| CAO | CAP | H1 | H2 | 121.4° | 120.1° |
| CAP | CAO | H3 | H4 | 120.3° | 120.4° |
| NAS | CAM | CAN | CAO | 179.9° | 179.7° |
| NAS | CAM | CAN | OAQ | 0.3° | 0.2° |
| CAM | NAS | CAR | OAQ | 0.0° | 0.1° |
| CAM | NAS | CAR | H5 | 180.0° | 179.9° |
| NAS | CAM | CAL | H6 | 69.0° | 71.5° |
| NAS | CAM | CAL | H7 | 50.9° | 49.5° |
| CAN | CAM | NAS | CAR | 0.2° | 0.2° |
| CAM | CAN | CAO | OAQ | 179.5° | 179.9° |
| CAM | CAN | OAQ | CAR | 0.3° | 0.1° |
| CAM | CAN | CAO | H3 | 99.1° | 137.7° |
| CAM | CAN | CAO | H4 | 140.8° | 101.9° |
| CAN | CAM | CAL | H6 | 113.0° | 108.2° |
| CAN | CAM | CAL | H7 | 127.1° | 130.8° |
| NAS | CAR | OAQ | CAN | 0.2° | 0.0° |
| NAS | CAR | OAQ | H5 | 180.0° | 180.0° |
| CAO | CAN | OAQ | CAR | 179.9° | 179.8° |
| CAN | CAO | CAP | H1 | 167.7° | 165.1° |
| CAN | CAO | CAP | H2 | 71.3° | 74.8° |
| CAN | CAO | H3 | H4 | 120.2° | 120.3° |
| OAQ | CAN | CAO | H3 | 81.4° | 42.4° |
| OAQ | CAN | CAO | H4 | 38.8° | 78.0° |
| CAN | OAQ | CAR | H5 | 179.8° | 179.9° |
| H1 | CAP | CAO | H3 | 47.8° | 75.1° |
| H1 | CAP | CAO | H4 | 72.3° | 45.3° |
| H2 | CAP | CAO | H3 | 168.7° | 45.0° |
| H2 | CAP | CAO | H4 | 48.6° | 165.4° |
| H9 | CAE | CAF | H10 | 1.5° | 0.3° |
| H10 | CAF | CAA | H11 | 0.5° | 0.3° |
| H12 | CAU | CAV | H14 | 59.9° | 180.0° |
| H12 | CAU | CAV | H15 | 60.2° | 59.9° |
| H12 | CAU | CAV | H16 | 179.8° | 60.0° |
| H13 | CAU | CAV | H14 | 59.9° | 59.9° |
| H13 | CAU | CAV | H15 | 179.9° | 180.0° |
| H13 | CAU | CAV | H16 | 60.1° | 60.1° |
| H14 | CAV | H15 | H16 | 120.0° | 120.0° |
