OXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAJ | sing | 1.53Å | 1.53Å | |
| CAL | NAU | sing | 1.47Å | 1.34Å | |
| CAJ | CAM | sing | 1.53Å | 1.47Å | |
| CAC | CAS | sing | 1.53Å | 1.62Å | |
| NAU | CAN | sing | 1.47Å | 1.36Å | |
| NAU | CAS | sing | 1.47Å | 1.35Å | |
| CAN | CAT | sing | 1.53Å | 1.58Å | |
| CAS | CAK | sing | 1.53Å | 1.52Å | |
| CAM | SAV | sing | 1.81Å | 1.80Å | |
| OAE | SAV | doub | 1.42Å | 1.48Å | |
| SAV | OAF | doub | 1.42Å | 1.46Å | |
| SAV | NAD | sing | 1.66Å | 1.66Å | |
| CAK | OAO | sing | 1.43Å | 1.37Å | |
| CAT | OAO | sing | 1.43Å | 1.41Å | |
| CAT | CAR | sing | 1.51Å | 1.52Å | |
| CAB | CAQ | sing | 1.51Å | 1.55Å | |
| CAR | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAH | sing | 1.38Å | 1.42Å | Aromatic |
| CAI | CAP | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.37Å | Aromatic |
| CAP | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAA | sing | 1.51Å | 1.50Å | |
| 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 | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.09Å | 1.10Å | |
| CAL | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAN | H21 | sing | 1.09Å | 1.10Å | |
| CAN | H22 | sing | 1.09Å | 1.10Å | |
| CAS | H23 | sing | 1.09Å | 1.10Å | |
| CAT | H24 | sing | 1.09Å | 1.10Å | |
| NAD | H25 | sing | 0.97Å | 1.00Å | |
| NAD | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAL | NAU | 113.5° | 109.5° |
| CAL | CAJ | CAM | 112.7° | 109.5° |
| CAL | CAJ | H13 | 108.7° | 109.5° |
| CAL | CAJ | H14 | 108.7° | 109.4° |
| CAJ | CAL | H17 | 108.5° | 109.5° |
| CAJ | CAL | H18 | 108.4° | 109.5° |
| CAL | NAU | CAN | 116.9° | 111.0° |
| CAL | NAU | CAS | 125.0° | 111.0° |
| NAU | CAL | H17 | 108.5° | 109.4° |
| NAU | CAL | H18 | 108.5° | 109.5° |
| CAJ | CAM | SAV | 97.3° | 109.5° |
| CAM | CAJ | H13 | 108.7° | 109.5° |
| CAM | CAJ | H14 | 108.7° | 109.5° |
| CAJ | CAM | H19 | 112.4° | 109.5° |
| CAJ | CAM | H20 | 112.4° | 109.5° |
| CAC | CAS | NAU | 114.6° | 109.5° |
| CAC | CAS | CAK | 110.5° | 109.4° |
| CAS | CAC | H7 | 109.5° | 109.5° |
| CAS | CAC | H8 | 109.5° | 109.4° |
| CAS | CAC | H9 | 109.5° | 109.5° |
| CAC | CAS | H23 | 106.2° | 109.5° |
| CAN | NAU | CAS | 117.1° | 110.8° |
| NAU | CAN | CAT | 105.4° | 109.2° |
| NAU | CAN | H21 | 110.5° | 109.5° |
| NAU | CAN | H22 | 110.5° | 109.6° |
| NAU | CAS | CAK | 108.6° | 109.3° |
| NAU | CAS | H23 | 109.6° | 109.6° |
| CAN | CAT | OAO | 105.3° | 109.3° |
| CAN | CAT | CAR | 109.3° | 109.5° |
| CAT | CAN | H21 | 110.5° | 109.5° |
| CAT | CAN | H22 | 110.5° | 109.5° |
| CAN | CAT | H24 | 108.8° | 109.5° |
| CAS | CAK | OAO | 111.6° | 109.2° |
| CAS | CAK | H15 | 108.9° | 109.5° |
| CAS | CAK | H16 | 108.9° | 109.6° |
| CAK | CAS | H23 | 107.2° | 109.5° |
| CAM | SAV | OAE | 117.3° | 110.5° |
| CAM | SAV | OAF | 103.6° | 110.6° |
| CAM | SAV | NAD | 107.5° | 104.5° |
| SAV | CAM | H19 | 112.5° | 109.5° |
| SAV | CAM | H20 | 112.4° | 109.5° |
| OAE | SAV | OAF | 102.8° | 121.0° |
| OAE | SAV | NAD | 113.8° | 104.3° |
| OAF | SAV | NAD | 111.3° | 104.3° |
| SAV | NAD | H25 | 109.5° | 120.0° |
| SAV | NAD | H26 | 109.5° | 120.0° |
| CAK | OAO | CAT | 113.2° | 113.8° |
| OAO | CAK | H15 | 109.0° | 109.5° |
| OAO | CAK | H16 | 109.0° | 109.5° |
| OAO | CAT | CAR | 112.6° | 109.5° |
| OAO | CAT | H24 | 111.1° | 109.5° |
| CAT | CAR | CAQ | 120.6° | 120.0° |
| CAT | CAR | CAI | 119.6° | 120.0° |
| CAR | CAT | H24 | 109.5° | 109.5° |
| CAB | CAQ | CAR | 121.2° | 120.0° |
| CAB | CAQ | CAH | 118.7° | 120.0° |
| CAQ | CAB | H4 | 109.5° | 109.5° |
| CAQ | CAB | H5 | 109.5° | 109.4° |
| CAQ | CAB | H6 | 109.5° | 109.5° |
| CAQ | CAR | CAI | 119.8° | 120.0° |
| CAR | CAQ | CAH | 120.0° | 120.0° |
| CAR | CAI | CAP | 119.7° | 120.0° |
| CAR | CAI | H12 | 120.2° | 120.0° |
| CAQ | CAH | CAG | 119.9° | 120.0° |
| CAQ | CAH | H11 | 120.1° | 120.0° |
| CAI | CAP | CAG | 120.3° | 119.9° |
| CAI | CAP | CAA | 120.2° | 120.1° |
| CAP | CAI | H12 | 120.2° | 120.0° |
| CAH | CAG | CAP | 120.4° | 120.0° |
| CAH | CAG | H10 | 119.8° | 120.0° |
| CAG | CAH | H11 | 120.0° | 120.0° |
| CAG | CAP | CAA | 119.6° | 120.0° |
| CAP | CAG | H10 | 119.8° | 119.9° |
| CAP | CAA | H1 | 109.5° | 109.5° |
| CAP | CAA | H2 | 109.5° | 109.5° |
| CAP | CAA | H3 | 109.5° | 109.4° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAB | H5 | 109.4° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H7 | CAC | H9 | 109.5° | 109.6° |
| H8 | CAC | H9 | 109.4° | 109.4° |
| H13 | CAJ | H14 | 109.5° | 109.5° |
| H15 | CAK | H16 | 109.5° | 109.5° |
| H17 | CAL | H18 | 109.5° | 109.5° |
| H19 | CAM | H20 | 109.4° | 109.5° |
| H21 | CAN | H22 | 109.5° | 109.5° |
| H25 | NAD | H26 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAL | NAU | H17 | 120.6° | 120.0° |
| CAJ | CAL | NAU | H18 | 120.6° | 120.1° |
| CAL | CAJ | CAM | H13 | 120.5° | 120.0° |
| CAL | CAJ | CAM | H14 | 120.5° | 120.0° |
| CAJ | CAL | NAU | CAN | 106.5° | 66.0° |
| CAJ | CAL | NAU | CAS | 85.3° | 170.3° |
| CAL | CAJ | CAM | SAV | 137.5° | 180.0° |
| CAL | CAJ | H13 | H14 | 118.5° | 120.0° |
| CAJ | CAL | H17 | H18 | 118.1° | 120.1° |
| CAL | CAJ | CAM | H19 | 104.5° | 60.0° |
| CAL | CAJ | CAM | H20 | 19.6° | 60.0° |
| NAU | CAL | CAJ | CAM | 63.7° | 180.0° |
| CAL | NAU | CAS | CAC | 10.6° | 57.7° |
| CAL | NAU | CAN | CAS | 169.1° | 123.8° |
| CAL | NAU | CAN | CAT | 127.4° | 177.6° |
| CAL | NAU | CAS | CAK | 134.7° | 177.6° |
| NAU | CAL | CAJ | H13 | 56.7° | 59.9° |
| NAU | CAL | CAJ | H14 | 175.8° | 60.0° |
| NAU | CAL | H17 | H18 | 118.2° | 119.9° |
| CAL | NAU | CAN | H21 | 8.1° | 62.5° |
| CAL | NAU | CAN | H22 | 113.2° | 57.7° |
| CAL | NAU | CAS | H23 | 108.5° | 62.4° |
| CAJ | CAM | SAV | H19 | 118.0° | 120.0° |
| CAJ | CAM | SAV | H20 | 118.0° | 120.0° |
| CAJ | CAM | SAV | OAE | 13.7° | 68.4° |
| CAJ | CAM | SAV | OAF | 126.0° | 68.4° |
| CAJ | CAM | SAV | NAD | 116.1° | 180.0° |
| CAM | CAJ | H13 | H14 | 118.5° | 120.0° |
| CAM | CAJ | CAL | H17 | 56.8° | 60.1° |
| CAM | CAJ | CAL | H18 | 175.6° | 60.0° |
| CAJ | CAM | H19 | H20 | 125.7° | 120.0° |
| CAC | CAS | NAU | CAN | 178.8° | 178.5° |
| CAC | CAS | NAU | CAK | 124.0° | 119.9° |
| CAC | CAS | NAU | H23 | 119.2° | 120.1° |
| CAC | CAS | CAK | H23 | 115.3° | 120.1° |
| CAC | CAS | CAK | OAO | 175.7° | 176.8° |
| CAS | CAC | H7 | H8 | 120.0° | 119.9° |
| CAS | CAC | H7 | H9 | 120.0° | 120.1° |
| CAS | CAC | H8 | H9 | 120.0° | 119.9° |
| CAC | CAS | CAK | H15 | 64.0° | 63.3° |
| CAC | CAS | CAK | H16 | 55.4° | 56.9° |
| NAU | CAN | CAT | H21 | 119.4° | 120.0° |
| NAU | CAN | CAT | H22 | 119.3° | 120.0° |
| CAN | NAU | CAS | CAK | 57.2° | 58.7° |
| NAU | CAN | CAT | OAO | 60.4° | 56.8° |
| NAU | CAN | CAT | CAR | 178.4° | 176.8° |
| CAN | NAU | CAL | H17 | 14.1° | 53.9° |
| CAN | NAU | CAL | H18 | 132.9° | 173.9° |
| NAU | CAN | H21 | H22 | 121.9° | 120.2° |
| CAN | NAU | CAS | H23 | 59.6° | 61.3° |
| NAU | CAN | CAT | H24 | 58.8° | 63.1° |
| CAS | NAU | CAN | CAT | 63.4° | 58.6° |
| NAU | CAS | CAK | H23 | 118.3° | 120.0° |
| NAU | CAS | CAK | OAO | 49.3° | 56.9° |
| NAU | CAS | CAC | H7 | 180.0° | 179.8° |
| NAU | CAS | CAC | H8 | 60.0° | 60.2° |
| NAU | CAS | CAC | H9 | 60.0° | 59.7° |
| NAU | CAS | CAK | H15 | 169.6° | 176.8° |
| NAU | CAS | CAK | H16 | 71.0° | 63.1° |
| CAS | NAU | CAL | H17 | 154.1° | 69.7° |
| CAS | NAU | CAL | H18 | 35.3° | 50.3° |
| CAS | NAU | CAN | H21 | 177.2° | 61.3° |
| CAS | NAU | CAN | H22 | 55.9° | 178.6° |
| CAN | CAT | OAO | CAK | 61.0° | 58.7° |
| CAN | CAT | OAO | CAR | 119.1° | 119.9° |
| CAN | CAT | OAO | H24 | 117.7° | 120.0° |
| CAN | CAT | CAR | H24 | 119.1° | 120.1° |
| CAN | CAT | CAR | CAQ | 89.3° | 85.0° |
| CAN | CAT | CAR | CAI | 90.0° | 95.3° |
| CAT | CAN | H21 | H22 | 121.9° | 120.1° |
| CAS | CAK | OAO | H15 | 120.3° | 119.9° |
| CAS | CAK | OAO | H16 | 120.3° | 120.0° |
| CAS | CAK | OAO | CAT | 56.4° | 58.7° |
| CAK | CAS | CAC | H7 | 57.0° | 60.1° |
| CAK | CAS | CAC | H8 | 177.0° | 180.0° |
| CAK | CAS | CAC | H9 | 63.0° | 60.1° |
| CAS | CAK | H15 | H16 | 119.0° | 120.2° |
| CAM | SAV | OAE | OAF | 112.8° | 131.5° |
| CAM | SAV | OAE | NAD | 126.7° | 111.8° |
| CAM | SAV | OAF | NAD | 115.2° | 111.8° |
| SAV | CAM | CAJ | H13 | 17.0° | 60.0° |
| SAV | CAM | CAJ | H14 | 102.0° | 60.0° |
| SAV | CAM | H19 | H20 | 125.7° | 120.0° |
| CAM | SAV | NAD | H25 | 180.0° | 150.0° |
| CAM | SAV | NAD | H26 | 60.0° | 29.9° |
| OAE | SAV | OAF | NAD | 122.2° | 116.7° |
| OAE | SAV | CAM | H19 | 104.3° | 171.6° |
| OAE | SAV | CAM | H20 | 131.6° | 51.6° |
| OAE | SAV | NAD | H25 | 48.3° | 33.9° |
| OAE | SAV | NAD | H26 | 168.3° | 146.0° |
| OAF | SAV | CAM | H19 | 8.0° | 51.6° |
| OAF | SAV | CAM | H20 | 116.0° | 171.6° |
| OAF | SAV | NAD | H25 | 67.2° | 93.9° |
| OAF | SAV | NAD | H26 | 52.8° | 86.2° |
| NAD | SAV | CAM | H19 | 126.0° | 60.0° |
| NAD | SAV | CAM | H20 | 1.9° | 60.0° |
| SAV | NAD | H25 | H26 | 120.0° | 179.9° |
| CAK | OAO | CAT | CAR | 179.9° | 178.6° |
| OAO | CAK | H15 | H16 | 119.1° | 120.1° |
| OAO | CAK | CAS | H23 | 69.0° | 63.2° |
| CAK | OAO | CAT | H24 | 56.7° | 61.3° |
| OAO | CAT | CAR | H24 | 124.1° | 120.1° |
| OAO | CAT | CAR | CAQ | 153.9° | 155.2° |
| OAO | CAT | CAR | CAI | 26.8° | 24.5° |
| CAT | OAO | CAK | H15 | 176.7° | 178.6° |
| CAT | OAO | CAK | H16 | 63.9° | 61.3° |
| OAO | CAT | CAN | H21 | 179.7° | 63.1° |
| OAO | CAT | CAN | H22 | 59.0° | 176.8° |
| CAT | CAR | CAQ | CAB | 0.6° | 0.0° |
| CAT | CAR | CAQ | CAI | 179.3° | 179.7° |
| CAT | CAR | CAQ | CAH | 179.8° | 180.0° |
| CAT | CAR | CAI | CAP | 179.7° | 180.0° |
| CAT | CAR | CAI | H12 | 0.3° | 0.0° |
| CAR | CAT | CAN | H21 | 59.0° | 56.8° |
| CAR | CAT | CAN | H22 | 62.3° | 63.2° |
| CAB | CAQ | CAR | CAH | 179.6° | 180.0° |
| CAB | CAQ | CAR | CAI | 179.9° | 179.7° |
| CAB | CAQ | CAH | CAG | 179.8° | 180.0° |
| CAQ | CAB | H4 | H5 | 120.0° | 120.0° |
| CAQ | CAB | H4 | H6 | 120.0° | 120.0° |
| CAQ | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CAQ | CAH | H11 | 0.2° | 0.0° |
| CAQ | CAR | CAI | CAP | 0.4° | 0.3° |
| CAR | CAQ | CAH | CAG | 0.6° | 0.0° |
| CAR | CAQ | CAB | H4 | 90.2° | 90.0° |
| CAR | CAQ | CAB | H5 | 149.8° | 30.0° |
| CAR | CAQ | CAB | H6 | 29.8° | 150.0° |
| CAR | CAQ | CAH | H11 | 179.4° | 180.0° |
| CAQ | CAR | CAI | H12 | 179.6° | 179.7° |
| CAQ | CAR | CAT | H24 | 29.8° | 35.1° |
| CAI | CAR | CAQ | CAH | 0.5° | 0.3° |
| CAR | CAI | CAP | H12 | 180.0° | 180.0° |
| CAR | CAI | CAP | CAG | 0.5° | 0.0° |
| CAR | CAI | CAP | CAA | 179.8° | 180.0° |
| CAI | CAR | CAT | H24 | 150.9° | 144.6° |
| CAQ | CAH | CAG | H11 | 180.0° | 180.0° |
| CAQ | CAH | CAG | CAP | 0.7° | 0.3° |
| CAH | CAQ | CAB | H4 | 90.2° | 90.0° |
| CAH | CAQ | CAB | H5 | 29.8° | 150.0° |
| CAH | CAQ | CAB | H6 | 149.8° | 30.0° |
| CAQ | CAH | CAG | H10 | 179.3° | 180.0° |
| CAI | CAP | CAG | CAH | 0.6° | 0.3° |
| CAI | CAP | CAG | CAA | 179.7° | 180.0° |
| CAI | CAP | CAA | H1 | 90.2° | 90.0° |
| CAI | CAP | CAA | H2 | 149.9° | 150.0° |
| CAI | CAP | CAA | H3 | 29.8° | 30.0° |
| CAI | CAP | CAG | H10 | 179.3° | 180.0° |
| CAH | CAG | CAP | H10 | 180.0° | 179.8° |
| CAH | CAG | CAP | CAA | 179.7° | 179.7° |
| CAG | CAP | CAA | H1 | 90.2° | 90.0° |
| CAG | CAP | CAA | H2 | 29.8° | 30.1° |
| CAG | CAP | CAA | H3 | 149.8° | 150.0° |
| CAP | CAG | CAH | H11 | 179.3° | 179.7° |
| CAG | CAP | CAI | H12 | 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 | CAG | H10 | 0.3° | 0.1° |
| CAA | CAP | CAI | H12 | 0.2° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 120.0° | 120.1° |
| H7 | CAC | CAS | H23 | 58.9° | 60.0° |
| H8 | CAC | CAS | H23 | 61.1° | 59.9° |
| H9 | CAC | CAS | H23 | 178.9° | 179.8° |
| H10 | CAG | CAH | H11 | 0.7° | 0.1° |
| H13 | CAJ | CAL | H17 | 177.3° | 60.0° |
| H13 | CAJ | CAL | H18 | 63.9° | 180.0° |
| H13 | CAJ | CAM | H19 | 135.0° | 180.0° |
| H13 | CAJ | CAM | H20 | 100.9° | 60.0° |
| H14 | CAJ | CAL | H17 | 63.6° | 180.0° |
| H14 | CAJ | CAL | H18 | 55.1° | 60.0° |
| H14 | CAJ | CAM | H19 | 16.0° | 60.0° |
| H14 | CAJ | CAM | H20 | 140.1° | 180.0° |
| H15 | CAK | CAS | H23 | 51.3° | 56.8° |
| H16 | CAK | CAS | H23 | 170.7° | 176.9° |
| H21 | CAN | CAT | H24 | 60.5° | 176.9° |
| H22 | CAN | CAT | H24 | 178.2° | 56.8° |
