D3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FBD | CBA | sing | 1.40Å | 1.33Å | |
| CBA | FBB | sing | 1.40Å | 1.33Å | |
| CBA | FBC | sing | 1.40Å | 1.33Å | |
| CBA | CAX | sing | 1.51Å | 1.54Å | |
| CAY | CAX | doub | 1.35Å | 1.33Å | Aromatic |
| CAY | CAZ | sing | 1.41Å | 1.34Å | Aromatic |
| CAX | NAW | sing | 1.36Å | 1.40Å | Aromatic |
| CAZ | CAV | doub | 1.34Å | 1.33Å | Aromatic |
| NAW | CAV | sing | 1.37Å | 1.40Å | Aromatic |
| NAW | CAT | sing | 1.47Å | 1.50Å | |
| CAV | CAU | sing | 1.51Å | 1.52Å | |
| CAT | CAS | sing | 1.53Å | 1.54Å | |
| CAU | NAQ | sing | 1.47Å | 1.48Å | |
| CAS | NAQ | sing | 1.46Å | 1.49Å | |
| NAQ | CAP | sing | 1.35Å | 1.34Å | |
| OAR | CAP | doub | 1.22Å | 1.23Å | |
| CAP | NAO | sing | 1.35Å | 1.34Å | |
| NAO | CAN | sing | 1.47Å | 1.48Å | |
| CAN | CAL | sing | 1.53Å | 1.54Å | |
| CAL | CAK | sing | 1.53Å | 1.53Å | |
| CAK | NAM | sing | 1.47Å | 1.47Å | |
| CAK | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | CAD | sing | 1.51Å | 1.53Å | |
| CAC | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| FAI | CAB | sing | 1.35Å | 1.35Å | |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | FAG | sing | 1.35Å | 1.35Å | |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | FAH | sing | 1.35Å | 1.34Å | |
| CAY | H1 | sing | 1.08Å | 1.08Å | |
| CAZ | H2 | sing | 1.08Å | 1.08Å | |
| CAU | H3 | sing | 1.09Å | 1.10Å | |
| CAU | H4 | sing | 1.09Å | 1.10Å | |
| CAT | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CAS | H8 | sing | 1.09Å | 1.10Å | |
| NAO | H9 | sing | 0.97Å | 1.00Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| NAM | H15 | sing | 1.01Å | 1.00Å | |
| NAM | H16 | sing | 1.01Å | 1.00Å | |
| CAJ | H18 | sing | 1.09Å | 1.10Å | |
| CAJ | H19 | sing | 1.09Å | 1.10Å | |
| CAC | H20 | sing | 1.08Å | 1.08Å | |
| CAF | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FBD | CBA | FBB | 109.0° | 109.4° |
| FBD | CBA | FBC | 109.4° | 109.5° |
| FBD | CBA | CAX | 110.1° | 109.5° |
| FBB | CBA | FBC | 109.5° | 109.4° |
| FBB | CBA | CAX | 109.3° | 109.5° |
| FBC | CBA | CAX | 109.4° | 109.5° |
| CBA | CAX | CAY | 124.8° | 125.8° |
| CBA | CAX | NAW | 125.6° | 125.9° |
| CAX | CAY | CAZ | 108.8° | 107.4° |
| CAY | CAX | NAW | 109.7° | 108.3° |
| CAX | CAY | H1 | 125.6° | 126.3° |
| CAY | CAZ | CAV | 108.8° | 107.3° |
| CAZ | CAY | H1 | 125.6° | 126.3° |
| CAY | CAZ | H2 | 125.6° | 126.3° |
| CAX | NAW | CAV | 103.2° | 108.5° |
| CAX | NAW | CAT | 133.1° | 126.9° |
| CAZ | CAV | NAW | 109.6° | 108.5° |
| CAZ | CAV | CAU | 128.4° | 127.6° |
| CAV | CAZ | H2 | 125.6° | 126.4° |
| CAV | NAW | CAT | 123.7° | 124.6° |
| NAW | CAV | CAU | 122.0° | 123.9° |
| NAW | CAT | CAS | 113.7° | 109.2° |
| NAW | CAT | H5 | 108.4° | 109.5° |
| NAW | CAT | H6 | 108.4° | 109.5° |
| CAV | CAU | NAQ | 106.5° | 107.0° |
| CAV | CAU | H3 | 110.2° | 110.0° |
| CAV | CAU | H4 | 110.2° | 110.0° |
| CAT | CAS | NAQ | 110.6° | 109.6° |
| CAS | CAT | H5 | 108.4° | 109.5° |
| CAS | CAT | H6 | 108.4° | 109.5° |
| CAT | CAS | H7 | 109.2° | 109.5° |
| CAT | CAS | H8 | 109.2° | 109.5° |
| CAU | NAQ | CAS | 118.2° | 118.5° |
| CAU | NAQ | CAP | 119.5° | 121.0° |
| NAQ | CAU | H3 | 110.2° | 109.9° |
| NAQ | CAU | H4 | 110.2° | 109.9° |
| CAS | NAQ | CAP | 122.3° | 120.5° |
| NAQ | CAS | H7 | 109.2° | 109.7° |
| NAQ | CAS | H8 | 109.2° | 109.0° |
| NAQ | CAP | OAR | 117.4° | 120.0° |
| NAQ | CAP | NAO | 119.9° | 120.0° |
| OAR | CAP | NAO | 122.7° | 120.0° |
| CAP | NAO | CAN | 123.0° | 120.0° |
| CAP | NAO | H9 | 118.5° | 120.0° |
| NAO | CAN | CAL | 111.8° | 109.4° |
| CAN | NAO | H9 | 118.5° | 120.0° |
| NAO | CAN | H10 | 108.9° | 109.4° |
| NAO | CAN | H11 | 108.9° | 109.5° |
| CAN | CAL | CAK | 111.4° | 109.5° |
| CAL | CAN | H10 | 108.9° | 109.5° |
| CAL | CAN | H11 | 108.9° | 109.5° |
| CAN | CAL | H12 | 109.0° | 109.5° |
| CAN | CAL | H13 | 109.0° | 109.5° |
| CAL | CAK | NAM | 109.9° | 109.5° |
| CAL | CAK | CAJ | 108.8° | 109.5° |
| CAK | CAL | H12 | 109.0° | 109.4° |
| CAK | CAL | H13 | 109.0° | 109.4° |
| CAL | CAK | H14 | 109.2° | 109.4° |
| NAM | CAK | CAJ | 109.9° | 109.5° |
| NAM | CAK | H14 | 110.0° | 109.5° |
| CAK | NAM | H15 | 109.5° | 111.0° |
| CAK | NAM | H16 | 109.4° | 111.0° |
| CAK | CAJ | CAD | 112.7° | 109.5° |
| CAJ | CAK | H14 | 109.1° | 109.5° |
| CAK | CAJ | H18 | 108.7° | 109.5° |
| CAK | CAJ | H19 | 108.7° | 109.5° |
| CAJ | CAD | CAC | 118.0° | 120.0° |
| CAJ | CAD | CAE | 122.9° | 120.0° |
| CAD | CAJ | H18 | 108.6° | 109.5° |
| CAD | CAJ | H19 | 108.7° | 109.4° |
| CAD | CAC | CAB | 120.4° | 120.0° |
| CAC | CAD | CAE | 119.2° | 120.1° |
| CAD | CAC | H20 | 119.8° | 120.0° |
| CAC | CAB | FAI | 120.2° | 120.0° |
| CAC | CAB | CAA | 120.0° | 120.0° |
| CAB | CAC | H20 | 119.8° | 120.0° |
| FAI | CAB | CAA | 119.9° | 120.0° |
| CAD | CAE | FAG | 119.6° | 120.0° |
| CAD | CAE | CAF | 120.6° | 120.0° |
| CAB | CAA | CAF | 120.1° | 119.9° |
| CAB | CAA | FAH | 119.6° | 120.1° |
| FAG | CAE | CAF | 119.7° | 120.0° |
| CAE | CAF | CAA | 119.8° | 120.0° |
| CAE | CAF | H21 | 120.1° | 120.0° |
| CAF | CAA | FAH | 120.3° | 120.0° |
| CAA | CAF | H21 | 120.1° | 120.0° |
| H3 | CAU | H4 | 109.5° | 110.0° |
| H5 | CAT | H6 | 109.5° | 109.6° |
| H7 | CAS | H8 | 109.5° | 109.6° |
| H10 | CAN | H11 | 109.5° | 109.5° |
| H12 | CAL | H13 | 109.5° | 109.4° |
| H15 | NAM | H16 | 109.5° | 111.1° |
| H18 | CAJ | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FBD | CBA | FBB | FBC | 119.7° | 119.9° |
| FBD | CBA | FBB | CAX | 120.4° | 120.1° |
| FBD | CBA | FBC | CAX | 120.7° | 120.1° |
| FBD | CBA | CAX | CAY | 7.1° | 30.3° |
| FBD | CBA | CAX | NAW | 172.8° | 150.0° |
| FBB | CBA | FBC | CAX | 119.8° | 120.0° |
| FBB | CBA | CAX | CAY | 126.9° | 89.8° |
| FBB | CBA | CAX | NAW | 53.1° | 90.0° |
| FBC | CBA | CAX | CAY | 113.2° | 150.3° |
| FBC | CBA | CAX | NAW | 66.9° | 29.9° |
| CBA | CAX | CAY | NAW | 179.9° | 179.8° |
| CBA | CAX | CAY | CAZ | 180.0° | 179.8° |
| CBA | CAX | NAW | CAV | 180.0° | 179.5° |
| CBA | CAX | NAW | CAT | 0.0° | 0.7° |
| CBA | CAX | CAY | H1 | 0.0° | 0.2° |
| CAX | CAY | CAZ | H1 | 180.0° | 179.9° |
| CAX | CAY | CAZ | CAV | 0.1° | 0.1° |
| CAY | CAX | NAW | CAV | 0.1° | 0.7° |
| CAY | CAX | NAW | CAT | 179.9° | 179.1° |
| CAX | CAY | CAZ | H2 | 179.9° | 179.9° |
| CAZ | CAY | CAX | NAW | 0.0° | 0.3° |
| CAY | CAZ | CAV | H2 | 180.0° | 180.0° |
| CAY | CAZ | CAV | NAW | 0.1° | 0.5° |
| CAY | CAZ | CAV | CAU | 179.9° | 179.6° |
| CAX | NAW | CAV | CAZ | 0.1° | 0.7° |
| CAX | NAW | CAV | CAT | 180.0° | 179.8° |
| CAX | NAW | CAV | CAU | 179.9° | 179.4° |
| CAX | NAW | CAT | CAS | 179.1° | 161.6° |
| NAW | CAX | CAY | H1 | 180.0° | 179.6° |
| CAX | NAW | CAT | H5 | 60.2° | 78.5° |
| CAX | NAW | CAT | H6 | 58.5° | 41.6° |
| CAZ | CAV | NAW | CAU | 179.8° | 179.9° |
| CAZ | CAV | NAW | CAT | 179.9° | 179.1° |
| CAZ | CAV | CAU | NAQ | 155.3° | 169.4° |
| CAV | CAZ | CAY | H1 | 180.0° | 179.9° |
| CAZ | CAV | CAU | H3 | 85.1° | 71.3° |
| CAZ | CAV | CAU | H4 | 35.8° | 50.0° |
| CAV | NAW | CAT | CAS | 0.9° | 18.7° |
| NAW | CAV | CAU | NAQ | 24.4° | 10.5° |
| NAW | CAV | CAZ | H2 | 179.9° | 179.5° |
| NAW | CAV | CAU | H3 | 95.1° | 108.9° |
| NAW | CAV | CAU | H4 | 143.9° | 129.8° |
| CAV | NAW | CAT | H5 | 119.8° | 101.2° |
| CAV | NAW | CAT | H6 | 121.5° | 138.6° |
| CAT | NAW | CAV | CAU | 0.1° | 0.8° |
| NAW | CAT | CAS | H5 | 120.6° | 119.9° |
| NAW | CAT | CAS | H6 | 120.6° | 119.9° |
| NAW | CAT | CAS | NAQ | 26.7° | 45.8° |
| NAW | CAT | H5 | H6 | 118.1° | 120.1° |
| NAW | CAT | CAS | H7 | 146.9° | 166.2° |
| NAW | CAT | CAS | H8 | 93.4° | 73.6° |
| CAV | CAU | NAQ | H3 | 119.5° | 119.4° |
| CAV | CAU | NAQ | H4 | 119.5° | 119.4° |
| CAV | CAU | NAQ | CAS | 55.1° | 42.7° |
| CAV | CAU | NAQ | CAP | 123.4° | 136.8° |
| CAU | CAV | CAZ | H2 | 0.1° | 0.4° |
| CAV | CAU | H3 | H4 | 121.4° | 121.3° |
| CAT | CAS | NAQ | CAU | 58.1° | 63.4° |
| CAT | CAS | NAQ | H7 | 120.2° | 120.3° |
| CAT | CAS | NAQ | H8 | 120.2° | 119.8° |
| CAT | CAS | NAQ | CAP | 120.2° | 116.0° |
| CAS | CAT | H5 | H6 | 118.0° | 120.2° |
| CAT | CAS | H7 | H8 | 119.5° | 120.0° |
| CAU | NAQ | CAS | CAP | 178.4° | 179.5° |
| CAU | NAQ | CAP | OAR | 0.8° | 174.8° |
| CAU | NAQ | CAP | NAO | 179.8° | 5.2° |
| NAQ | CAU | H3 | H4 | 121.4° | 121.2° |
| CAU | NAQ | CAS | H7 | 178.3° | 176.3° |
| CAU | NAQ | CAS | H8 | 62.1° | 56.3° |
| CAS | NAQ | CAP | OAR | 179.2° | 4.7° |
| CAS | NAQ | CAP | NAO | 1.8° | 175.4° |
| CAS | NAQ | CAU | H3 | 64.5° | 76.7° |
| CAS | NAQ | CAU | H4 | 174.6° | 162.0° |
| NAQ | CAS | CAT | H5 | 93.9° | 74.1° |
| NAQ | CAS | CAT | H6 | 147.4° | 165.7° |
| NAQ | CAS | H7 | H8 | 119.5° | 119.6° |
| NAQ | CAP | OAR | NAO | 179.0° | 179.9° |
| NAQ | CAP | NAO | CAN | 179.5° | 175.0° |
| CAP | NAQ | CAU | H3 | 117.1° | 103.8° |
| CAP | NAQ | CAU | H4 | 3.8° | 17.4° |
| CAP | NAQ | CAS | H7 | 0.1° | 4.2° |
| CAP | NAQ | CAS | H8 | 119.6° | 124.2° |
| NAQ | CAP | NAO | H9 | 0.5° | 4.9° |
| OAR | CAP | NAO | CAN | 1.6° | 5.0° |
| OAR | CAP | NAO | H9 | 178.4° | 175.0° |
| CAP | NAO | CAN | H9 | 180.0° | 180.0° |
| CAP | NAO | CAN | CAL | 63.1° | 180.0° |
| CAP | NAO | CAN | H10 | 57.2° | 60.0° |
| CAP | NAO | CAN | H11 | 176.5° | 60.0° |
| NAO | CAN | CAL | H10 | 120.4° | 120.0° |
| NAO | CAN | CAL | H11 | 120.3° | 120.0° |
| NAO | CAN | CAL | CAK | 172.3° | 180.0° |
| NAO | CAN | H10 | H11 | 119.0° | 120.0° |
| NAO | CAN | CAL | H12 | 52.0° | 60.0° |
| NAO | CAN | CAL | H13 | 67.5° | 60.0° |
| CAN | CAL | CAK | H12 | 120.3° | 120.0° |
| CAN | CAL | CAK | H13 | 120.3° | 120.0° |
| CAN | CAL | CAK | NAM | 161.0° | 65.0° |
| CAN | CAL | CAK | CAJ | 78.7° | 175.0° |
| CAL | CAN | NAO | H9 | 116.8° | 0.0° |
| CAL | CAN | H10 | H11 | 118.9° | 120.0° |
| CAN | CAL | H12 | H13 | 119.1° | 120.1° |
| CAN | CAL | CAK | H14 | 40.3° | 55.0° |
| CAL | CAK | NAM | CAJ | 119.7° | 120.0° |
| CAL | CAK | NAM | H14 | 120.2° | 120.0° |
| CAL | CAK | CAJ | H14 | 119.0° | 120.0° |
| CAL | CAK | CAJ | CAD | 179.8° | 175.0° |
| CAK | CAL | CAN | H10 | 67.4° | 60.0° |
| CAK | CAL | CAN | H11 | 51.9° | 60.0° |
| CAK | CAL | H12 | H13 | 119.2° | 119.9° |
| CAL | CAK | NAM | H15 | 180.0° | 176.0° |
| CAL | CAK | NAM | H16 | 60.0° | 60.0° |
| CAL | CAK | CAJ | H18 | 59.3° | 55.0° |
| CAL | CAK | CAJ | H19 | 59.8° | 65.0° |
| NAM | CAK | CAJ | H14 | 120.7° | 120.0° |
| NAM | CAK | CAJ | CAD | 59.9° | 65.0° |
| NAM | CAK | CAL | H12 | 78.8° | 175.0° |
| NAM | CAK | CAL | H13 | 40.7° | 55.1° |
| CAK | NAM | H15 | H16 | 120.0° | 123.9° |
| NAM | CAK | CAJ | H18 | 179.7° | 175.0° |
| NAM | CAK | CAJ | H19 | 60.6° | 55.0° |
| CAK | CAJ | CAD | H18 | 120.5° | 120.0° |
| CAK | CAJ | CAD | H19 | 120.5° | 120.0° |
| CAK | CAJ | CAD | CAC | 71.3° | 94.7° |
| CAK | CAJ | CAD | CAE | 109.2° | 85.0° |
| CAJ | CAK | CAL | H12 | 41.6° | 55.0° |
| CAJ | CAK | CAL | H13 | 161.1° | 65.0° |
| CAJ | CAK | NAM | H15 | 60.3° | 64.0° |
| CAJ | CAK | NAM | H16 | 59.6° | 60.0° |
| CAK | CAJ | H18 | H19 | 118.6° | 120.0° |
| CAJ | CAD | CAC | CAE | 179.6° | 179.7° |
| CAJ | CAD | CAC | CAB | 179.9° | 180.0° |
| CAJ | CAD | CAE | FAG | 0.4° | 0.0° |
| CAJ | CAD | CAE | CAF | 179.9° | 179.7° |
| CAD | CAJ | CAK | H14 | 60.8° | 55.0° |
| CAD | CAJ | H18 | H19 | 118.5° | 120.0° |
| CAJ | CAD | CAC | H20 | 0.1° | 0.0° |
| CAD | CAC | CAB | H20 | 180.0° | 180.0° |
| CAD | CAC | CAB | FAI | 179.8° | 180.0° |
| CAD | CAC | CAB | CAA | 0.2° | 0.0° |
| CAC | CAD | CAE | FAG | 180.0° | 179.7° |
| CAC | CAD | CAE | CAF | 0.3° | 0.6° |
| CAC | CAD | CAJ | H18 | 49.2° | 145.2° |
| CAC | CAD | CAJ | H19 | 168.2° | 25.3° |
| CAC | CAB | FAI | CAA | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.3° | 0.3° |
| CAC | CAB | CAA | CAF | 0.0° | 0.1° |
| CAC | CAB | CAA | FAH | 179.9° | 180.0° |
| FAI | CAB | CAA | CAF | 180.0° | 180.0° |
| FAI | CAB | CAA | FAH | 0.1° | 0.0° |
| FAI | CAB | CAC | H20 | 0.2° | 0.0° |
| CAD | CAE | FAG | CAF | 179.7° | 179.7° |
| CAD | CAE | CAF | CAA | 0.2° | 0.6° |
| CAE | CAD | CAJ | H18 | 130.4° | 35.0° |
| CAE | CAD | CAJ | H19 | 11.3° | 155.0° |
| CAE | CAD | CAC | H20 | 179.6° | 179.7° |
| CAD | CAE | CAF | H21 | 179.8° | 179.8° |
| CAB | CAA | CAF | CAE | 0.0° | 0.3° |
| CAB | CAA | CAF | FAH | 179.9° | 180.0° |
| CAA | CAB | CAC | H20 | 179.8° | 180.0° |
| CAB | CAA | CAF | H21 | 180.0° | 180.0° |
| FAG | CAE | CAF | CAA | 179.8° | 179.7° |
| FAG | CAE | CAF | H21 | 0.1° | 0.0° |
| CAE | CAF | CAA | H21 | 180.0° | 179.7° |
| CAE | CAF | CAA | FAH | 179.9° | 179.7° |
| FAH | CAA | CAF | H21 | 0.1° | 0.0° |
| H1 | CAY | CAZ | H2 | 0.0° | 0.0° |
| H5 | CAT | CAS | H7 | 26.2° | 46.3° |
| H5 | CAT | CAS | H8 | 145.9° | 166.5° |
| H6 | CAT | CAS | H7 | 92.5° | 73.8° |
| H6 | CAT | CAS | H8 | 27.2° | 46.3° |
| H9 | NAO | CAN | H10 | 122.8° | 120.0° |
| H9 | NAO | CAN | H11 | 3.5° | 120.0° |
| H10 | CAN | CAL | H12 | 172.3° | 180.0° |
| H10 | CAN | CAL | H13 | 52.9° | 60.0° |
| H11 | CAN | CAL | H12 | 68.4° | 60.0° |
| H11 | CAN | CAL | H13 | 172.2° | 180.0° |
| H12 | CAL | CAK | H14 | 160.6° | 65.0° |
| H13 | CAL | CAK | H14 | 80.0° | 175.1° |
| H14 | CAK | NAM | H15 | 59.8° | 56.0° |
| H14 | CAK | NAM | H16 | 179.8° | 180.0° |
| H14 | CAK | CAJ | H18 | 59.7° | 65.0° |
| H14 | CAK | CAJ | H19 | 178.8° | 175.0° |
