1TH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAW | CAT | sing | 1.35Å | 1.28Å | |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.51Å | 1.36Å | |
| CAP | SAO | sing | 1.81Å | 1.84Å | |
| SAO | CAN | sing | 1.81Å | 1.81Å | |
| CAN | CAM | sing | 1.53Å | 1.53Å | |
| SAF | CAE | doub | 1.71Å | 1.85Å | |
| CAM | NAD | sing | 1.46Å | 1.47Å | |
| CAE | NAD | sing | 1.35Å | 1.35Å | |
| CAE | NAB | sing | 1.35Å | 1.33Å | |
| NAD | CAC | sing | 1.38Å | 1.34Å | |
| CAL | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAG | sing | 1.40Å | 1.41Å | Aromatic |
| NAB | NAA | sing | 1.40Å | 1.34Å | |
| CAC | CAG | sing | 1.48Å | 1.37Å | |
| CAC | NAA | doub | 1.30Å | 1.33Å | |
| CAK | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | H1 | sing | 1.08Å | 1.08Å | |
| CAS | H2 | sing | 1.08Å | 1.08Å | |
| CAU | H3 | sing | 1.08Å | 1.08Å | |
| CAV | H4 | sing | 1.08Å | 1.08Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| NAB | H11 | sing | 0.97Å | 1.00Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAW | CAT | CAU | 120.0° | 120.0° |
| FAW | CAT | CAS | 119.1° | 120.0° |
| CAU | CAT | CAS | 120.9° | 120.0° |
| CAT | CAU | CAV | 121.1° | 120.0° |
| CAT | CAU | H3 | 119.5° | 120.0° |
| CAT | CAS | CAR | 118.6° | 119.9° |
| CAT | CAS | H2 | 120.7° | 120.1° |
| CAU | CAV | CAQ | 117.4° | 120.0° |
| CAV | CAU | H3 | 119.5° | 120.0° |
| CAU | CAV | H4 | 121.3° | 120.0° |
| CAS | CAR | CAQ | 119.8° | 120.0° |
| CAS | CAR | H1 | 120.1° | 119.9° |
| CAR | CAS | H2 | 120.7° | 120.0° |
| CAV | CAQ | CAR | 122.3° | 120.1° |
| CAV | CAQ | CAP | 119.2° | 120.0° |
| CAQ | CAV | H4 | 121.3° | 120.0° |
| CAR | CAQ | CAP | 118.5° | 120.0° |
| CAQ | CAR | H1 | 120.1° | 120.0° |
| CAQ | CAP | SAO | 110.0° | 109.4° |
| CAQ | CAP | H5 | 109.3° | 109.4° |
| CAQ | CAP | H6 | 109.3° | 109.4° |
| CAP | SAO | CAN | 94.8° | 103.0° |
| SAO | CAP | H5 | 109.3° | 109.5° |
| SAO | CAP | H6 | 109.4° | 109.5° |
| SAO | CAN | CAM | 109.1° | 109.5° |
| SAO | CAN | H7 | 109.6° | 109.5° |
| SAO | CAN | H8 | 109.6° | 109.5° |
| CAN | CAM | NAD | 110.4° | 109.5° |
| CAM | CAN | H7 | 109.6° | 109.5° |
| CAM | CAN | H8 | 109.6° | 109.4° |
| CAN | CAM | H9 | 109.3° | 109.4° |
| CAN | CAM | H10 | 109.3° | 109.4° |
| SAF | CAE | NAD | 127.1° | 126.2° |
| SAF | CAE | NAB | 122.3° | 126.2° |
| CAM | NAD | CAE | 123.4° | 125.8° |
| CAM | NAD | CAC | 130.2° | 125.9° |
| NAD | CAM | H9 | 109.2° | 109.5° |
| NAD | CAM | H10 | 109.2° | 109.5° |
| NAD | CAE | NAB | 110.6° | 107.6° |
| CAE | NAD | CAC | 106.4° | 108.3° |
| CAE | NAB | NAA | 105.0° | 107.5° |
| CAE | NAB | H11 | 127.5° | 126.3° |
| NAD | CAC | CAG | 129.8° | 125.7° |
| NAD | CAC | NAA | 107.3° | 108.6° |
| CAK | CAL | CAG | 120.5° | 119.8° |
| CAL | CAK | CAJ | 120.4° | 120.2° |
| CAL | CAK | H15 | 119.8° | 120.0° |
| CAK | CAL | H16 | 119.8° | 120.1° |
| CAL | CAG | CAC | 121.4° | 120.1° |
| CAL | CAG | CAH | 118.2° | 119.7° |
| CAG | CAL | H16 | 119.8° | 120.1° |
| NAB | NAA | CAC | 110.7° | 108.0° |
| NAA | NAB | H11 | 127.6° | 126.2° |
| CAG | CAC | NAA | 122.9° | 125.7° |
| CAC | CAG | CAH | 120.4° | 120.2° |
| CAK | CAJ | CAI | 119.7° | 120.3° |
| CAK | CAJ | H14 | 120.2° | 119.9° |
| CAJ | CAK | H15 | 119.8° | 119.9° |
| CAG | CAH | CAI | 121.2° | 119.9° |
| CAG | CAH | H12 | 119.4° | 120.1° |
| CAJ | CAI | CAH | 120.1° | 120.1° |
| CAJ | CAI | H13 | 120.0° | 119.9° |
| CAI | CAJ | H14 | 120.1° | 119.8° |
| CAI | CAH | H12 | 119.4° | 120.0° |
| CAH | CAI | H13 | 120.0° | 120.0° |
| H5 | CAP | H6 | 109.5° | 109.5° |
| H7 | CAN | H8 | 109.5° | 109.5° |
| H9 | CAM | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAW | CAT | CAU | CAS | 179.8° | 179.9° |
| FAW | CAT | CAU | CAV | 180.0° | 180.0° |
| FAW | CAT | CAS | CAR | 180.0° | 180.0° |
| FAW | CAT | CAS | H2 | 0.0° | 0.1° |
| FAW | CAT | CAU | H3 | 0.0° | 0.1° |
| CAT | CAU | CAV | H3 | 180.0° | 179.9° |
| CAU | CAT | CAS | CAR | 0.2° | 0.0° |
| CAT | CAU | CAV | CAQ | 0.2° | 0.1° |
| CAU | CAT | CAS | H2 | 179.8° | 180.0° |
| CAT | CAU | CAV | H4 | 179.8° | 180.0° |
| CAS | CAT | CAU | CAV | 0.2° | 0.1° |
| CAT | CAS | CAR | H2 | 180.0° | 180.0° |
| CAT | CAS | CAR | CAQ | 0.2° | 0.0° |
| CAT | CAS | CAR | H1 | 179.8° | 179.8° |
| CAS | CAT | CAU | H3 | 179.8° | 180.0° |
| CAU | CAV | CAQ | H4 | 180.0° | 179.9° |
| CAU | CAV | CAQ | CAR | 0.6° | 0.0° |
| CAU | CAV | CAQ | CAP | 178.3° | 179.7° |
| CAS | CAR | CAQ | CAV | 0.6° | 0.0° |
| CAS | CAR | CAQ | H1 | 180.0° | 179.7° |
| CAS | CAR | CAQ | CAP | 178.3° | 179.7° |
| CAV | CAQ | CAR | CAP | 177.8° | 179.7° |
| CAV | CAQ | CAP | SAO | 91.1° | 90.3° |
| CAV | CAQ | CAR | H1 | 179.4° | 179.7° |
| CAQ | CAV | CAU | H3 | 179.8° | 180.0° |
| CAV | CAQ | CAP | H5 | 148.8° | 29.7° |
| CAV | CAQ | CAP | H6 | 29.0° | 149.7° |
| CAR | CAQ | CAP | SAO | 86.7° | 90.0° |
| CAQ | CAR | CAS | H2 | 179.9° | 180.0° |
| CAR | CAQ | CAV | H4 | 179.4° | 180.0° |
| CAR | CAQ | CAP | H5 | 33.3° | 150.0° |
| CAR | CAQ | CAP | H6 | 153.2° | 30.0° |
| CAQ | CAP | SAO | H5 | 120.1° | 120.0° |
| CAQ | CAP | SAO | H6 | 120.1° | 119.9° |
| CAQ | CAP | SAO | CAN | 160.1° | 180.0° |
| CAP | CAQ | CAR | H1 | 1.6° | 0.0° |
| CAP | CAQ | CAV | H4 | 1.7° | 0.3° |
| CAQ | CAP | H5 | H6 | 119.8° | 120.0° |
| CAP | SAO | CAN | CAM | 85.3° | 180.0° |
| SAO | CAP | H5 | H6 | 119.8° | 120.1° |
| CAP | SAO | CAN | H7 | 34.6° | 60.0° |
| CAP | SAO | CAN | H8 | 154.7° | 60.0° |
| SAO | CAN | CAM | H7 | 119.9° | 120.0° |
| SAO | CAN | CAM | H8 | 119.9° | 120.0° |
| SAO | CAN | CAM | NAD | 163.2° | 174.6° |
| CAN | SAO | CAP | H5 | 79.8° | 60.0° |
| CAN | SAO | CAP | H6 | 40.1° | 60.1° |
| SAO | CAN | H7 | H8 | 120.2° | 120.0° |
| SAO | CAN | CAM | H9 | 76.7° | 54.6° |
| SAO | CAN | CAM | H10 | 43.0° | 65.4° |
| CAN | CAM | NAD | H9 | 120.2° | 120.0° |
| CAN | CAM | NAD | H10 | 120.2° | 120.0° |
| CAN | CAM | NAD | CAE | 99.7° | 84.8° |
| CAN | CAM | NAD | CAC | 78.9° | 94.8° |
| CAM | CAN | H7 | H8 | 120.2° | 119.9° |
| CAN | CAM | H9 | H10 | 119.6° | 119.9° |
| SAF | CAE | NAD | CAM | 1.2° | 0.1° |
| SAF | CAE | NAD | NAB | 178.7° | 180.0° |
| SAF | CAE | NAD | CAC | 179.9° | 179.7° |
| SAF | CAE | NAB | NAA | 179.7° | 180.0° |
| SAF | CAE | NAB | H11 | 0.3° | 0.0° |
| CAM | NAD | CAE | CAC | 178.9° | 179.7° |
| CAM | NAD | CAE | NAB | 179.9° | 180.0° |
| CAM | NAD | CAC | CAG | 0.0° | 0.1° |
| CAM | NAD | CAC | NAA | 179.2° | 179.8° |
| NAD | CAM | CAN | H7 | 43.2° | 65.4° |
| NAD | CAM | CAN | H8 | 76.9° | 54.6° |
| NAD | CAM | H9 | H10 | 119.6° | 120.0° |
| NAD | CAE | NAB | NAA | 1.5° | 0.0° |
| CAE | NAD | CAC | CAG | 178.7° | 179.7° |
| CAE | NAD | CAC | NAA | 0.4° | 0.5° |
| CAE | NAD | CAM | H9 | 140.2° | 155.2° |
| CAE | NAD | CAM | H10 | 20.5° | 35.3° |
| NAD | CAE | NAB | H11 | 178.5° | 180.0° |
| NAB | CAE | NAD | CAC | 1.3° | 0.3° |
| CAE | NAB | NAA | H11 | 180.0° | 180.0° |
| CAE | NAB | NAA | CAC | 1.3° | 0.3° |
| NAD | CAC | CAG | CAL | 44.7° | 21.2° |
| NAD | CAC | NAA | NAB | 0.5° | 0.5° |
| NAD | CAC | CAG | NAA | 179.1° | 179.7° |
| NAD | CAC | CAG | CAH | 138.3° | 159.2° |
| CAC | NAD | CAM | H9 | 41.2° | 25.2° |
| CAC | NAD | CAM | H10 | 160.9° | 145.2° |
| CAK | CAL | CAG | H16 | 180.0° | 179.4° |
| CAK | CAL | CAG | CAC | 179.6° | 179.7° |
| CAL | CAK | CAJ | H15 | 180.0° | 179.8° |
| CAK | CAL | CAG | CAH | 2.5° | 0.6° |
| CAL | CAK | CAJ | CAI | 0.5° | 0.3° |
| CAL | CAK | CAJ | H14 | 179.5° | 179.8° |
| CAL | CAG | CAC | CAH | 177.0° | 179.7° |
| CAL | CAG | CAC | NAA | 134.4° | 159.1° |
| CAG | CAL | CAK | CAJ | 1.3° | 0.6° |
| CAL | CAG | CAH | CAI | 1.9° | 0.3° |
| CAL | CAG | CAH | H12 | 178.1° | 179.7° |
| CAG | CAL | CAK | H15 | 178.7° | 179.6° |
| NAB | NAA | CAC | CAG | 179.8° | 179.8° |
| CAC | CAG | CAH | CAI | 179.0° | 180.0° |
| CAC | CAG | CAH | H12 | 1.0° | 0.1° |
| CAC | CAG | CAL | H16 | 0.4° | 0.4° |
| NAA | CAC | CAG | CAH | 42.7° | 20.5° |
| CAC | NAA | NAB | H11 | 178.7° | 179.7° |
| CAK | CAJ | CAI | H14 | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAH | 1.1° | 0.1° |
| CAK | CAJ | CAI | H13 | 178.9° | 180.0° |
| CAJ | CAK | CAL | H16 | 178.7° | 179.9° |
| CAG | CAH | CAI | CAJ | 0.1° | 0.0° |
| CAG | CAH | CAI | H12 | 180.0° | 180.0° |
| CAG | CAH | CAI | H13 | 179.9° | 180.0° |
| CAH | CAG | CAL | H16 | 177.5° | 180.0° |
| CAJ | CAI | CAH | H13 | 180.0° | 179.9° |
| CAJ | CAI | CAH | H12 | 179.9° | 179.9° |
| CAI | CAJ | CAK | H15 | 179.5° | 180.0° |
| CAH | CAI | CAJ | H14 | 178.9° | 179.9° |
| H1 | CAR | CAS | H2 | 0.2° | 0.3° |
| H3 | CAU | CAV | H4 | 0.2° | 0.1° |
| H7 | CAN | CAM | H9 | 163.4° | 174.6° |
| H7 | CAN | CAM | H10 | 76.9° | 54.7° |
| H8 | CAN | CAM | H9 | 43.3° | 65.4° |
| H8 | CAN | CAM | H10 | 163.0° | 174.7° |
| H12 | CAH | CAI | H13 | 0.1° | 0.0° |
| H13 | CAI | CAJ | H14 | 1.1° | 0.0° |
| H14 | CAJ | CAK | H15 | 0.5° | 0.0° |
| H15 | CAK | CAL | H16 | 1.3° | 0.3° |






