LUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAN | doub | 1.21Å | 1.24Å | |
| CAN | CAL | sing | 1.51Å | 1.57Å | |
| CAN | OAC | sing | 1.34Å | 1.25Å | |
| CAL | CAR | sing | 1.51Å | 1.58Å | |
| CAK | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAO | sing | 1.51Å | 1.52Å | |
| CAR | CAS | sing | 1.39Å | 1.42Å | Aromatic |
| CAO | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAS | NAM | sing | 1.40Å | 1.32Å | |
| CAS | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CLE | CAQ | sing | 1.74Å | 1.75Å | |
| NAM | CAT | sing | 1.40Å | 1.33Å | |
| CAQ | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | FAD | sing | 1.35Å | 1.34Å | |
| CAP | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| NAM | H10 | sing | 0.97Å | 1.00Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å | |
| CAF | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAN | CAL | 117.5° | 120.0° |
| OAB | CAN | OAC | 124.3° | 120.0° |
| CAL | CAN | OAC | 118.1° | 120.0° |
| CAN | CAL | CAR | 114.7° | 109.5° |
| CAN | CAL | H2 | 108.1° | 109.5° |
| CAN | CAL | H3 | 108.1° | 109.5° |
| CAN | OAC | H1 | 109.5° | 117.0° |
| CAL | CAR | CAK | 117.8° | 120.0° |
| CAL | CAR | CAS | 125.8° | 120.0° |
| CAR | CAL | H2 | 108.1° | 109.5° |
| CAR | CAL | H3 | 108.1° | 109.5° |
| CAR | CAK | CAO | 120.7° | 120.1° |
| CAK | CAR | CAS | 116.4° | 119.9° |
| CAR | CAK | H4 | 119.6° | 120.0° |
| CAK | CAO | CAA | 122.7° | 119.9° |
| CAK | CAO | CAI | 121.0° | 120.1° |
| CAO | CAK | H4 | 119.6° | 119.9° |
| CAA | CAO | CAI | 116.3° | 120.0° |
| CAO | CAA | H5 | 109.5° | 109.5° |
| CAO | CAA | H6 | 109.5° | 109.5° |
| CAO | CAA | H7 | 109.5° | 109.5° |
| CAR | CAS | NAM | 121.3° | 120.1° |
| CAR | CAS | CAJ | 122.3° | 119.8° |
| CAO | CAI | CAJ | 119.6° | 120.1° |
| CAO | CAI | H8 | 120.2° | 120.0° |
| NAM | CAS | CAJ | 116.4° | 120.1° |
| CAS | NAM | CAT | 127.1° | 120.0° |
| CAS | NAM | H10 | 116.4° | 120.0° |
| CAS | CAJ | CAI | 120.0° | 119.9° |
| CAS | CAJ | H9 | 120.0° | 120.0° |
| CAJ | CAI | H8 | 120.2° | 119.9° |
| CAI | CAJ | H9 | 120.0° | 120.1° |
| CLE | CAQ | CAT | 120.3° | 120.1° |
| CLE | CAQ | CAH | 120.8° | 120.0° |
| NAM | CAT | CAQ | 115.0° | 120.1° |
| NAM | CAT | CAP | 124.5° | 120.0° |
| CAT | NAM | H10 | 116.4° | 120.0° |
| CAT | CAQ | CAH | 118.9° | 119.9° |
| CAQ | CAT | CAP | 120.4° | 119.9° |
| CAQ | CAH | CAF | 120.0° | 120.1° |
| CAQ | CAH | H14 | 120.0° | 120.0° |
| CAT | CAP | FAD | 123.3° | 120.1° |
| CAT | CAP | CAG | 120.0° | 119.9° |
| CAH | CAF | CAG | 121.2° | 120.2° |
| CAF | CAH | H14 | 120.0° | 120.0° |
| CAH | CAF | H15 | 119.4° | 119.9° |
| FAD | CAP | CAG | 116.8° | 120.0° |
| CAP | CAG | CAF | 119.5° | 120.1° |
| CAP | CAG | H16 | 120.3° | 120.0° |
| CAG | CAF | H15 | 119.4° | 119.9° |
| CAF | CAG | H16 | 120.3° | 119.9° |
| H2 | CAL | H3 | 109.5° | 109.5° |
| H5 | CAA | H6 | 109.4° | 109.4° |
| H5 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAN | CAL | OAC | 176.3° | 179.8° |
| OAB | CAN | CAL | CAR | 89.8° | 0.0° |
| OAB | CAN | OAC | H1 | 0.0° | 0.1° |
| OAB | CAN | CAL | H2 | 30.9° | 119.9° |
| OAB | CAN | CAL | H3 | 149.4° | 120.0° |
| CAN | CAL | CAR | H2 | 120.8° | 120.0° |
| CAN | CAL | CAR | H3 | 120.8° | 120.0° |
| CAN | CAL | CAR | CAK | 85.8° | 94.7° |
| CAN | CAL | CAR | CAS | 94.8° | 85.0° |
| CAL | CAN | OAC | H1 | 176.0° | 179.7° |
| CAN | CAL | H2 | H3 | 117.6° | 120.0° |
| OAC | CAN | CAL | CAR | 93.9° | 179.7° |
| OAC | CAN | CAL | H2 | 145.3° | 60.3° |
| OAC | CAN | CAL | H3 | 26.9° | 59.7° |
| CAL | CAR | CAK | CAS | 179.5° | 179.7° |
| CAL | CAR | CAK | CAO | 179.9° | 180.0° |
| CAL | CAR | CAS | NAM | 1.0° | 0.0° |
| CAL | CAR | CAS | CAJ | 179.9° | 179.8° |
| CAR | CAL | H2 | H3 | 117.6° | 120.0° |
| CAL | CAR | CAK | H4 | 0.2° | 0.1° |
| CAR | CAK | CAO | H4 | 180.0° | 179.9° |
| CAR | CAK | CAO | CAA | 178.7° | 180.0° |
| CAR | CAK | CAO | CAI | 0.2° | 0.1° |
| CAK | CAR | CAS | NAM | 178.4° | 179.7° |
| CAK | CAR | CAS | CAJ | 0.5° | 0.5° |
| CAK | CAR | CAL | H2 | 35.0° | 145.3° |
| CAK | CAR | CAL | H3 | 153.5° | 25.3° |
| CAK | CAO | CAA | CAI | 179.0° | 179.9° |
| CAO | CAK | CAR | CAS | 0.4° | 0.3° |
| CAK | CAO | CAI | CAJ | 0.1° | 0.1° |
| CAK | CAO | CAA | H5 | 90.6° | 90.0° |
| CAK | CAO | CAA | H6 | 149.4° | 150.0° |
| CAK | CAO | CAA | H7 | 29.4° | 30.1° |
| CAK | CAO | CAI | H8 | 179.9° | 180.0° |
| CAA | CAO | CAI | CAJ | 178.9° | 180.0° |
| CAA | CAO | CAK | H4 | 1.2° | 0.1° |
| CAO | CAA | H5 | H6 | 120.0° | 120.0° |
| CAO | CAA | H5 | H7 | 120.0° | 120.1° |
| CAO | CAA | H6 | H7 | 120.0° | 120.0° |
| CAA | CAO | CAI | H8 | 1.1° | 0.1° |
| CAR | CAS | NAM | CAJ | 179.0° | 179.8° |
| CAR | CAS | CAJ | CAI | 0.4° | 0.5° |
| CAR | CAS | NAM | CAT | 141.0° | 74.0° |
| CAS | CAR | CAL | H2 | 144.4° | 35.0° |
| CAS | CAR | CAL | H3 | 26.0° | 155.0° |
| CAS | CAR | CAK | H4 | 179.7° | 179.8° |
| CAR | CAS | CAJ | H9 | 179.6° | 179.8° |
| CAR | CAS | NAM | H10 | 39.0° | 105.9° |
| CAO | CAI | CAJ | CAS | 0.2° | 0.2° |
| CAO | CAI | CAJ | H8 | 180.0° | 179.9° |
| CAI | CAO | CAK | H4 | 179.8° | 180.0° |
| CAI | CAO | CAA | H5 | 90.4° | 89.9° |
| CAI | CAO | CAA | H6 | 29.6° | 30.0° |
| CAI | CAO | CAA | H7 | 149.6° | 150.0° |
| CAO | CAI | CAJ | H9 | 179.7° | 180.0° |
| NAM | CAS | CAJ | CAI | 178.5° | 179.8° |
| CAS | NAM | CAT | H10 | 180.0° | 179.9° |
| CAS | NAM | CAT | CAQ | 113.2° | 161.8° |
| CAS | NAM | CAT | CAP | 70.4° | 18.0° |
| NAM | CAS | CAJ | H9 | 1.5° | 0.0° |
| CAS | CAJ | CAI | H9 | 180.0° | 179.7° |
| CAJ | CAS | NAM | CAT | 40.0° | 105.7° |
| CAS | CAJ | CAI | H8 | 179.7° | 179.8° |
| CAJ | CAS | NAM | H10 | 140.0° | 74.4° |
| CLE | CAQ | CAT | NAM | 2.5° | 0.0° |
| CLE | CAQ | CAT | CAH | 179.5° | 180.0° |
| CLE | CAQ | CAT | CAP | 179.1° | 179.7° |
| CLE | CAQ | CAH | CAF | 179.8° | 180.0° |
| CLE | CAQ | CAH | H14 | 0.2° | 0.1° |
| NAM | CAT | CAQ | CAP | 176.6° | 179.8° |
| NAM | CAT | CAQ | CAH | 178.0° | 180.0° |
| NAM | CAT | CAP | FAD | 3.1° | 0.0° |
| NAM | CAT | CAP | CAG | 178.0° | 179.7° |
| CAT | CAQ | CAH | CAF | 0.7° | 0.0° |
| CAQ | CAT | CAP | FAD | 179.4° | 179.8° |
| CAQ | CAT | CAP | CAG | 1.8° | 0.5° |
| CAQ | CAT | NAM | H10 | 66.8° | 18.1° |
| CAT | CAQ | CAH | H14 | 179.3° | 180.0° |
| CAH | CAQ | CAT | CAP | 1.4° | 0.2° |
| CAQ | CAH | CAF | H14 | 180.0° | 179.9° |
| CAQ | CAH | CAF | CAG | 0.3° | 0.1° |
| CAQ | CAH | CAF | H15 | 179.7° | 180.0° |
| CAT | CAP | FAD | CAG | 178.9° | 179.7° |
| CAT | CAP | CAG | CAF | 1.4° | 0.5° |
| CAP | CAT | NAM | H10 | 109.6° | 162.1° |
| CAT | CAP | CAG | H16 | 178.6° | 179.7° |
| CAH | CAF | CAG | CAP | 0.7° | 0.2° |
| CAH | CAF | CAG | H15 | 180.0° | 179.9° |
| CAH | CAF | CAG | H16 | 179.3° | 180.0° |
| FAD | CAP | CAG | CAF | 179.7° | 179.8° |
| FAD | CAP | CAG | H16 | 0.4° | 0.0° |
| CAP | CAG | CAF | H16 | 180.0° | 179.8° |
| CAP | CAG | CAF | H15 | 179.3° | 179.7° |
| CAG | CAF | CAH | H14 | 179.7° | 180.0° |
| H5 | CAA | H6 | H7 | 120.0° | 119.9° |
| H8 | CAI | CAJ | H9 | 0.3° | 0.1° |
| H14 | CAH | CAF | H15 | 0.3° | 0.1° |
| H15 | CAF | CAG | H16 | 0.7° | 0.0° |
