3O1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAV | sing | 1.53Å | 1.49Å | |
| CAB | CAV | sing | 1.53Å | 1.49Å | |
| CAM | CAO | sing | 1.53Å | 1.50Å | |
| CAM | CAL | sing | 1.53Å | 1.49Å | |
| OAQ | CAO | sing | 1.43Å | 1.37Å | |
| OAQ | CAT | sing | 1.36Å | 1.38Å | |
| CAV | CAC | sing | 1.53Å | 1.49Å | |
| CAV | OAR | sing | 1.45Å | 1.38Å | |
| CAN | CAL | sing | 1.53Å | 1.49Å | |
| CAN | NAP | sing | 1.46Å | 1.43Å | |
| OAE | CAS | doub | 1.22Å | 1.38Å | |
| CAS | OAR | sing | 1.35Å | 1.23Å | |
| CAS | NAP | sing | 1.35Å | 1.43Å | |
| CAT | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | SAW | sing | 1.76Å | 1.77Å | |
| NAD | SAW | sing | 1.66Å | 1.63Å | |
| SAW | OAG | doub | 1.42Å | 1.47Å | |
| SAW | OAF | doub | 1.42Å | 1.47Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| NAP | H10 | sing | 0.97Å | 1.00Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAH | H17 | sing | 1.08Å | 1.08Å | |
| CAJ | H18 | sing | 1.08Å | 1.08Å | |
| NAD | H19 | sing | 0.97Å | 1.00Å | |
| NAD | H20 | sing | 0.97Å | 1.00Å | |
| CAK | H21 | sing | 1.08Å | 1.08Å | |
| CAI | H22 | sing | 1.08Å | 1.08Å | |
| CAL | H23 | sing | 1.09Å | 1.10Å | |
| CAM | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAV | CAB | 109.1° | 109.5° |
| CAA | CAV | CAC | 109.1° | 109.5° |
| CAA | CAV | OAR | 110.7° | 109.4° |
| CAV | CAA | H1 | 109.5° | 109.5° |
| CAV | CAA | H2 | 109.5° | 109.5° |
| CAV | CAA | H3 | 109.5° | 109.5° |
| CAB | CAV | CAC | 109.1° | 109.5° |
| CAB | CAV | OAR | 109.4° | 109.5° |
| CAV | CAB | H4 | 109.5° | 109.5° |
| CAV | CAB | H5 | 109.5° | 109.4° |
| CAV | CAB | H6 | 109.4° | 109.5° |
| CAO | CAM | CAL | 119.0° | 109.5° |
| CAM | CAO | OAQ | 118.4° | 109.5° |
| CAO | CAM | H14 | 107.0° | 109.5° |
| CAM | CAO | H15 | 107.2° | 109.5° |
| CAM | CAO | H16 | 107.2° | 109.5° |
| CAO | CAM | H24 | 107.0° | 109.5° |
| CAM | CAL | CAN | 120.0° | 109.5° |
| CAM | CAL | H13 | 106.8° | 109.5° |
| CAL | CAM | H14 | 107.0° | 109.5° |
| CAM | CAL | H23 | 106.8° | 109.4° |
| CAL | CAM | H24 | 107.0° | 109.5° |
| CAO | OAQ | CAT | 120.4° | 117.0° |
| OAQ | CAO | H15 | 107.2° | 109.4° |
| OAQ | CAO | H16 | 107.2° | 109.5° |
| OAQ | CAT | CAI | 120.7° | 120.1° |
| OAQ | CAT | CAH | 120.4° | 120.0° |
| CAC | CAV | OAR | 109.4° | 109.5° |
| CAV | CAC | H7 | 109.5° | 109.5° |
| CAV | CAC | H8 | 109.5° | 109.5° |
| CAV | CAC | H9 | 109.5° | 109.5° |
| CAV | OAR | CAS | 121.5° | 117.0° |
| CAL | CAN | NAP | 118.7° | 109.4° |
| CAL | CAN | H11 | 107.1° | 109.4° |
| CAL | CAN | H12 | 107.1° | 109.5° |
| CAN | CAL | H13 | 106.8° | 109.4° |
| CAN | CAL | H23 | 106.7° | 109.5° |
| CAN | NAP | CAS | 110.6° | 120.0° |
| CAN | NAP | H10 | 124.7° | 120.0° |
| NAP | CAN | H11 | 107.1° | 109.5° |
| NAP | CAN | H12 | 107.1° | 109.5° |
| OAE | CAS | OAR | 118.6° | 120.0° |
| OAE | CAS | NAP | 118.4° | 120.0° |
| OAR | CAS | NAP | 119.1° | 120.0° |
| CAS | NAP | H10 | 124.7° | 120.0° |
| CAI | CAT | CAH | 118.9° | 119.9° |
| CAT | CAI | CAK | 120.5° | 119.9° |
| CAT | CAI | H22 | 119.7° | 120.0° |
| CAT | CAH | CAJ | 120.7° | 119.9° |
| CAT | CAH | H17 | 119.6° | 120.0° |
| CAI | CAK | CAU | 120.5° | 120.0° |
| CAI | CAK | H21 | 119.8° | 119.9° |
| CAK | CAI | H22 | 119.7° | 120.0° |
| CAH | CAJ | CAU | 120.3° | 120.0° |
| CAJ | CAH | H17 | 119.7° | 120.0° |
| CAH | CAJ | H18 | 119.8° | 120.0° |
| CAK | CAU | CAJ | 119.1° | 120.1° |
| CAK | CAU | SAW | 120.4° | 119.9° |
| CAU | CAK | H21 | 119.8° | 120.0° |
| CAJ | CAU | SAW | 120.5° | 119.9° |
| CAU | CAJ | H18 | 119.9° | 120.0° |
| CAU | SAW | NAD | 109.7° | 107.2° |
| CAU | SAW | OAG | 109.7° | 106.4° |
| CAU | SAW | OAF | 107.3° | 106.4° |
| NAD | SAW | OAG | 111.9° | 106.4° |
| NAD | SAW | OAF | 108.5° | 106.4° |
| SAW | NAD | H19 | 109.5° | 120.0° |
| SAW | NAD | H20 | 109.5° | 120.0° |
| OAG | SAW | OAF | 109.6° | 123.1° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.4° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H9 | 109.4° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.4° |
| H11 | CAN | H12 | 109.5° | 109.5° |
| H13 | CAL | H23 | 109.5° | 109.5° |
| H14 | CAM | H24 | 109.5° | 109.4° |
| H15 | CAO | H16 | 109.5° | 109.4° |
| H19 | NAD | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAV | CAB | CAC | 119.1° | 120.0° |
| CAA | CAV | CAB | OAR | 121.2° | 119.9° |
| CAA | CAV | CAC | OAR | 121.3° | 120.0° |
| CAA | CAV | OAR | CAS | 4.3° | 60.0° |
| CAV | CAA | H1 | H2 | 120.0° | 120.0° |
| CAV | CAA | H1 | H3 | 120.0° | 120.0° |
| CAV | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAV | CAB | H4 | 180.0° | 60.0° |
| CAA | CAV | CAB | H5 | 60.0° | 179.9° |
| CAA | CAV | CAB | H6 | 60.0° | 60.0° |
| CAA | CAV | CAC | H7 | 180.0° | 59.9° |
| CAA | CAV | CAC | H8 | 60.0° | 180.0° |
| CAA | CAV | CAC | H9 | 60.0° | 60.0° |
| CAB | CAV | CAC | OAR | 119.6° | 120.0° |
| CAB | CAV | OAR | CAS | 115.9° | 59.9° |
| CAB | CAV | CAA | H1 | 180.0° | 60.0° |
| CAB | CAV | CAA | H2 | 60.0° | 60.0° |
| CAB | CAV | CAA | H3 | 60.0° | 180.0° |
| CAV | CAB | H4 | H5 | 120.0° | 120.0° |
| CAV | CAB | H4 | H6 | 120.0° | 120.1° |
| CAV | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAV | CAC | H7 | 60.9° | 180.0° |
| CAB | CAV | CAC | H8 | 179.1° | 60.0° |
| CAB | CAV | CAC | H9 | 59.1° | 60.0° |
| CAO | CAM | CAL | H14 | 121.3° | 120.0° |
| CAO | CAM | CAL | H24 | 121.4° | 120.0° |
| CAM | CAO | OAQ | H15 | 121.3° | 120.0° |
| CAM | CAO | OAQ | H16 | 121.3° | 120.0° |
| CAM | CAO | OAQ | CAT | 163.1° | 180.0° |
| CAO | CAM | CAL | CAN | 165.8° | 180.0° |
| CAO | CAM | CAL | H13 | 72.7° | 60.0° |
| CAO | CAM | H14 | H24 | 115.7° | 120.0° |
| CAM | CAO | H15 | H16 | 115.9° | 120.0° |
| CAO | CAM | CAL | H23 | 44.3° | 60.0° |
| CAL | CAM | CAO | OAQ | 106.9° | 180.0° |
| CAM | CAL | CAN | H13 | 121.5° | 120.0° |
| CAM | CAL | CAN | H23 | 121.5° | 119.9° |
| CAM | CAL | CAN | NAP | 117.2° | 180.0° |
| CAM | CAL | CAN | H11 | 4.1° | 60.0° |
| CAM | CAL | CAN | H12 | 121.4° | 60.1° |
| CAM | CAL | H13 | H23 | 115.3° | 120.0° |
| CAL | CAM | H14 | H24 | 115.7° | 120.0° |
| CAL | CAM | CAO | H15 | 131.8° | 60.0° |
| CAL | CAM | CAO | H16 | 14.4° | 60.0° |
| CAO | OAQ | CAT | CAI | 35.9° | 180.0° |
| CAO | OAQ | CAT | CAH | 144.0° | 0.3° |
| OAQ | CAO | CAM | H14 | 131.7° | 60.0° |
| OAQ | CAO | H15 | H16 | 116.0° | 120.0° |
| OAQ | CAO | CAM | H24 | 14.4° | 60.0° |
| OAQ | CAT | CAI | CAH | 179.9° | 179.6° |
| OAQ | CAT | CAI | CAK | 179.8° | 179.7° |
| OAQ | CAT | CAH | CAJ | 179.9° | 180.0° |
| CAT | OAQ | CAO | H15 | 75.6° | 60.0° |
| CAT | OAQ | CAO | H16 | 41.9° | 60.0° |
| OAQ | CAT | CAH | H17 | 0.1° | 0.1° |
| OAQ | CAT | CAI | H22 | 0.3° | 0.1° |
| CAC | CAV | OAR | CAS | 124.6° | 180.0° |
| CAC | CAV | CAA | H1 | 60.9° | 60.1° |
| CAC | CAV | CAA | H2 | 179.1° | 180.0° |
| CAC | CAV | CAA | H3 | 59.1° | 60.0° |
| CAC | CAV | CAB | H4 | 60.9° | 60.0° |
| CAC | CAV | CAB | H5 | 59.1° | 60.0° |
| CAC | CAV | CAB | H6 | 179.1° | 180.0° |
| CAV | CAC | H7 | H8 | 120.0° | 120.0° |
| CAV | CAC | H7 | H9 | 120.0° | 120.0° |
| CAV | CAC | H8 | H9 | 120.0° | 120.0° |
| CAV | OAR | CAS | OAE | 117.7° | 0.1° |
| CAV | OAR | CAS | NAP | 85.0° | 180.0° |
| OAR | CAV | CAA | H1 | 59.6° | 180.0° |
| OAR | CAV | CAA | H2 | 60.4° | 60.0° |
| OAR | CAV | CAA | H3 | 179.6° | 60.0° |
| OAR | CAV | CAB | H4 | 58.7° | 180.0° |
| OAR | CAV | CAB | H5 | 178.7° | 60.0° |
| OAR | CAV | CAB | H6 | 61.3° | 59.9° |
| OAR | CAV | CAC | H7 | 58.7° | 60.0° |
| OAR | CAV | CAC | H8 | 61.3° | 60.0° |
| OAR | CAV | CAC | H9 | 178.7° | 180.0° |
| CAL | CAN | NAP | H11 | 121.3° | 120.0° |
| CAL | CAN | NAP | H12 | 121.3° | 120.0° |
| CAL | CAN | NAP | CAS | 172.0° | 180.0° |
| CAL | CAN | NAP | H10 | 8.0° | 0.0° |
| CAL | CAN | H11 | H12 | 115.8° | 120.0° |
| CAN | CAL | H13 | H23 | 115.2° | 120.0° |
| CAN | CAL | CAM | H14 | 44.4° | 60.0° |
| CAN | CAL | CAM | H24 | 72.8° | 60.0° |
| CAN | NAP | CAS | OAE | 33.1° | 0.1° |
| CAN | NAP | CAS | OAR | 169.6° | 180.0° |
| CAN | NAP | CAS | H10 | 180.0° | 179.9° |
| NAP | CAN | H11 | H12 | 115.8° | 120.0° |
| NAP | CAN | CAL | H13 | 121.3° | 60.0° |
| NAP | CAN | CAL | H23 | 4.2° | 60.0° |
| OAE | CAS | OAR | NAP | 157.3° | 179.9° |
| OAE | CAS | NAP | H10 | 146.9° | 180.0° |
| OAR | CAS | NAP | H10 | 10.4° | 0.1° |
| CAS | NAP | CAN | H11 | 66.7° | 60.1° |
| CAS | NAP | CAN | H12 | 50.7° | 60.0° |
| CAT | CAI | CAK | H22 | 180.0° | 179.7° |
| CAI | CAT | CAH | CAJ | 0.0° | 0.3° |
| CAT | CAI | CAK | CAU | 0.3° | 0.6° |
| CAI | CAT | CAH | H17 | 180.0° | 179.7° |
| CAT | CAI | CAK | H21 | 179.8° | 179.8° |
| CAH | CAT | CAI | CAK | 0.2° | 0.6° |
| CAT | CAH | CAJ | H17 | 180.0° | 179.9° |
| CAT | CAH | CAJ | CAU | 0.1° | 0.0° |
| CAT | CAH | CAJ | H18 | 179.9° | 180.0° |
| CAH | CAT | CAI | H22 | 179.8° | 179.7° |
| CAI | CAK | CAU | H21 | 180.0° | 179.7° |
| CAI | CAK | CAU | CAJ | 0.2° | 0.2° |
| CAI | CAK | CAU | SAW | 179.9° | 179.7° |
| CAH | CAJ | CAU | CAK | 0.0° | 0.0° |
| CAH | CAJ | CAU | H18 | 180.0° | 180.0° |
| CAH | CAJ | CAU | SAW | 179.7° | 180.0° |
| CAK | CAU | CAJ | SAW | 179.7° | 179.9° |
| CAK | CAU | SAW | NAD | 42.6° | 90.0° |
| CAK | CAU | SAW | OAG | 165.8° | 156.5° |
| CAK | CAU | SAW | OAF | 75.1° | 23.6° |
| CAK | CAU | CAJ | H18 | 180.0° | 180.0° |
| CAU | CAK | CAI | H22 | 179.7° | 179.8° |
| CAJ | CAU | SAW | NAD | 137.7° | 90.0° |
| CAJ | CAU | SAW | OAG | 14.5° | 23.6° |
| CAJ | CAU | SAW | OAF | 104.6° | 156.5° |
| CAU | CAJ | CAH | H17 | 180.0° | 179.9° |
| CAJ | CAU | CAK | H21 | 179.8° | 179.9° |
| CAU | SAW | NAD | OAG | 122.0° | 113.5° |
| CAU | SAW | NAD | OAF | 116.9° | 113.6° |
| CAU | SAW | OAG | OAF | 117.6° | 123.0° |
| SAW | CAU | CAJ | H18 | 0.3° | 0.0° |
| CAU | SAW | NAD | H19 | 180.0° | 150.0° |
| CAU | SAW | NAD | H20 | 60.0° | 30.0° |
| SAW | CAU | CAK | H21 | 0.2° | 0.0° |
| NAD | SAW | OAG | OAF | 120.4° | 122.9° |
| SAW | NAD | H19 | H20 | 120.0° | 180.0° |
| OAG | SAW | NAD | H19 | 58.0° | 96.5° |
| OAG | SAW | NAD | H20 | 62.0° | 83.6° |
| OAF | SAW | NAD | H19 | 63.0° | 36.4° |
| OAF | SAW | NAD | H20 | 176.9° | 143.6° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 119.9° | 120.0° |
| H10 | NAP | CAN | H11 | 113.3° | 120.0° |
| H10 | NAP | CAN | H12 | 129.3° | 119.9° |
| H11 | CAN | CAL | H13 | 117.4° | 180.0° |
| H11 | CAN | CAL | H23 | 125.6° | 60.0° |
| H12 | CAN | CAL | H13 | 0.0° | 60.0° |
| H12 | CAN | CAL | H23 | 117.1° | 180.0° |
| H13 | CAL | CAM | H14 | 165.9° | 179.9° |
| H13 | CAL | CAM | H24 | 48.6° | 60.0° |
| H14 | CAM | CAO | H15 | 10.5° | 180.0° |
| H14 | CAM | CAO | H16 | 107.0° | 60.0° |
| H14 | CAM | CAL | H23 | 77.0° | 60.0° |
| H15 | CAO | CAM | H24 | 106.8° | 60.0° |
| H16 | CAO | CAM | H24 | 135.7° | 180.0° |
| H17 | CAH | CAJ | H18 | 0.1° | 0.1° |
| H21 | CAK | CAI | H22 | 0.3° | 0.1° |
| H23 | CAL | CAM | H24 | 165.7° | 180.0° |
