ROU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAE | CAZ | sing | 1.40Å | 1.09Å | |
| FAG | CAZ | sing | 1.40Å | 1.36Å | |
| CAZ | CAT | sing | 1.51Å | 1.44Å | |
| CAZ | FAF | sing | 1.40Å | 1.24Å | |
| FAI | CBA | sing | 1.40Å | 1.40Å | |
| CAT | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAU | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAS | doub | 1.38Å | 1.42Å | Aromatic |
| CAU | CBA | sing | 1.51Å | 1.45Å | |
| CAU | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAN | sing | 1.51Å | 1.39Å | |
| CBA | FAH | sing | 1.40Å | 1.47Å | |
| CBA | FAJ | sing | 1.40Å | 1.42Å | |
| CAN | CAO | sing | 1.53Å | 1.54Å | |
| CAO | CAW | sing | 1.51Å | 1.37Å | |
| OAC | CAY | doub | 1.22Å | 1.25Å | |
| CAW | CAY | sing | 1.47Å | 1.41Å | |
| CAW | CAV | doub | 1.36Å | 1.39Å | |
| CAY | NAQ | sing | 1.35Å | 1.40Å | |
| OAD | CAR | doub | 1.21Å | 1.27Å | |
| OAA | CAR | sing | 1.35Å | 1.25Å | |
| CAR | CAV | sing | 1.48Å | 1.42Å | |
| CAV | NAP | sing | 1.38Å | 1.39Å | |
| NAQ | CAX | sing | 1.34Å | 1.36Å | |
| NAP | CAX | sing | 1.34Å | 1.38Å | |
| CAX | OAB | doub | 1.22Å | 1.24Å | |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| NAP | H2 | sing | 0.97Å | 1.00Å | |
| NAQ | H3 | sing | 0.97Å | 1.00Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAE | CAZ | FAG | 109.0° | 109.5° |
| FAE | CAZ | CAT | 113.1° | 109.5° |
| FAE | CAZ | FAF | 103.3° | 109.4° |
| FAG | CAZ | CAT | 110.8° | 109.5° |
| FAG | CAZ | FAF | 108.4° | 109.5° |
| CAT | CAZ | FAF | 111.8° | 109.5° |
| CAZ | CAT | CAM | 122.9° | 120.0° |
| CAZ | CAT | CAK | 119.9° | 120.0° |
| FAI | CBA | CAU | 109.7° | 109.5° |
| FAI | CBA | FAH | 109.3° | 109.5° |
| FAI | CBA | FAJ | 105.8° | 109.5° |
| CAM | CAT | CAK | 117.2° | 120.0° |
| CAT | CAM | CAU | 121.9° | 120.0° |
| CAT | CAM | H9 | 119.0° | 120.0° |
| CAT | CAK | CAS | 121.8° | 120.0° |
| CAT | CAK | H8 | 119.1° | 120.0° |
| CAM | CAU | CBA | 121.7° | 120.0° |
| CAM | CAU | CAL | 119.0° | 120.0° |
| CAU | CAM | H9 | 119.0° | 120.0° |
| CAK | CAS | CAL | 118.6° | 120.0° |
| CAK | CAS | CAN | 121.6° | 120.0° |
| CAS | CAK | H8 | 119.1° | 120.0° |
| CBA | CAU | CAL | 119.3° | 120.0° |
| CAU | CBA | FAH | 110.0° | 109.4° |
| CAU | CBA | FAJ | 114.3° | 109.5° |
| CAU | CAL | CAS | 121.3° | 120.0° |
| CAU | CAL | H10 | 119.3° | 120.0° |
| CAL | CAS | CAN | 119.8° | 120.1° |
| CAS | CAL | H10 | 119.3° | 120.0° |
| CAS | CAN | CAO | 108.8° | 109.5° |
| CAS | CAN | H6 | 109.7° | 109.4° |
| CAS | CAN | H7 | 109.6° | 109.5° |
| FAH | CBA | FAJ | 107.5° | 109.5° |
| CAN | CAO | CAW | 114.7° | 109.4° |
| CAN | CAO | H4 | 108.1° | 109.5° |
| CAN | CAO | H5 | 108.1° | 109.5° |
| CAO | CAN | H6 | 109.7° | 109.5° |
| CAO | CAN | H7 | 109.7° | 109.5° |
| CAO | CAW | CAY | 125.8° | 120.8° |
| CAO | CAW | CAV | 115.9° | 120.8° |
| CAW | CAO | H4 | 108.1° | 109.5° |
| CAW | CAO | H5 | 108.2° | 109.4° |
| OAC | CAY | CAW | 124.5° | 120.5° |
| OAC | CAY | NAQ | 116.8° | 120.6° |
| CAY | CAW | CAV | 118.3° | 118.3° |
| CAW | CAY | NAQ | 118.5° | 118.9° |
| CAW | CAV | CAR | 124.3° | 120.3° |
| CAW | CAV | NAP | 121.4° | 119.4° |
| CAY | NAQ | CAX | 122.5° | 120.4° |
| CAY | NAQ | H3 | 118.7° | 119.7° |
| OAD | CAR | OAA | 121.4° | 120.0° |
| OAD | CAR | CAV | 115.6° | 120.0° |
| OAA | CAR | CAV | 123.0° | 120.0° |
| CAR | OAA | H1 | 109.5° | 117.0° |
| CAR | CAV | NAP | 114.1° | 120.3° |
| CAV | NAP | CAX | 120.4° | 121.2° |
| CAV | NAP | H2 | 119.8° | 119.4° |
| NAQ | CAX | NAP | 118.8° | 121.8° |
| NAQ | CAX | OAB | 121.3° | 119.1° |
| CAX | NAQ | H3 | 118.8° | 119.9° |
| NAP | CAX | OAB | 119.8° | 119.1° |
| CAX | NAP | H2 | 119.8° | 119.4° |
| H4 | CAO | H5 | 109.5° | 109.6° |
| H6 | CAN | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAE | CAZ | FAG | CAT | 125.1° | 120.0° |
| FAE | CAZ | FAG | FAF | 111.8° | 120.0° |
| FAE | CAZ | CAT | FAF | 116.2° | 120.0° |
| FAE | CAZ | CAT | CAM | 34.0° | 120.0° |
| FAE | CAZ | CAT | CAK | 147.8° | 60.0° |
| FAG | CAZ | CAT | FAF | 121.1° | 120.0° |
| FAG | CAZ | CAT | CAM | 156.8° | 120.0° |
| FAG | CAZ | CAT | CAK | 25.0° | 60.0° |
| CAZ | CAT | CAM | CAK | 178.2° | 180.0° |
| CAZ | CAT | CAM | CAU | 179.1° | 180.0° |
| CAZ | CAT | CAK | CAS | 178.4° | 180.0° |
| CAZ | CAT | CAK | H8 | 1.6° | 0.0° |
| CAZ | CAT | CAM | H9 | 0.9° | 0.0° |
| FAF | CAZ | CAT | CAM | 82.1° | 0.0° |
| FAF | CAZ | CAT | CAK | 96.0° | 180.0° |
| FAI | CBA | CAU | CAM | 87.2° | 120.0° |
| FAI | CBA | CAU | FAH | 120.3° | 120.0° |
| FAI | CBA | CAU | FAJ | 118.6° | 120.0° |
| FAI | CBA | CAU | CAL | 91.6° | 60.0° |
| FAI | CBA | FAH | FAJ | 114.4° | 120.0° |
| CAT | CAM | CAU | H9 | 180.0° | 180.0° |
| CAM | CAT | CAK | CAS | 0.1° | 0.0° |
| CAT | CAM | CAU | CBA | 178.3° | 180.0° |
| CAT | CAM | CAU | CAL | 0.5° | 0.0° |
| CAM | CAT | CAK | H8 | 179.9° | 180.0° |
| CAK | CAT | CAM | CAU | 0.9° | 0.0° |
| CAT | CAK | CAS | H8 | 180.0° | 180.0° |
| CAT | CAK | CAS | CAL | 1.1° | 0.1° |
| CAT | CAK | CAS | CAN | 179.4° | 179.7° |
| CAK | CAT | CAM | H9 | 179.1° | 180.0° |
| CAM | CAU | CBA | CAL | 178.8° | 180.0° |
| CAM | CAU | CAL | CAS | 0.8° | 0.0° |
| CAM | CAU | CBA | FAH | 33.1° | 0.0° |
| CAM | CAU | CBA | FAJ | 154.2° | 120.0° |
| CAM | CAU | CAL | H10 | 179.2° | 179.8° |
| CAK | CAS | CAL | CAU | 1.5° | 0.1° |
| CAK | CAS | CAL | CAN | 178.3° | 179.6° |
| CAK | CAS | CAN | CAO | 89.3° | 89.7° |
| CAK | CAS | CAN | H6 | 150.8° | 150.3° |
| CAK | CAS | CAN | H7 | 30.6° | 30.3° |
| CAK | CAS | CAL | H10 | 178.5° | 179.7° |
| CBA | CAU | CAL | CAS | 179.6° | 179.9° |
| CAU | CBA | FAH | FAJ | 125.1° | 120.0° |
| CBA | CAU | CAM | H9 | 1.7° | 0.0° |
| CBA | CAU | CAL | H10 | 0.4° | 0.2° |
| CAU | CAL | CAS | H10 | 180.0° | 179.8° |
| CAU | CAL | CAS | CAN | 179.9° | 179.7° |
| CAL | CAU | CBA | FAH | 148.1° | 180.0° |
| CAL | CAU | CBA | FAJ | 27.0° | 60.0° |
| CAL | CAU | CAM | H9 | 179.5° | 180.0° |
| CAL | CAS | CAN | CAO | 92.5° | 89.9° |
| CAL | CAS | CAN | H6 | 27.5° | 30.1° |
| CAL | CAS | CAN | H7 | 147.6° | 150.0° |
| CAL | CAS | CAK | H8 | 178.9° | 180.0° |
| CAS | CAN | CAO | H6 | 119.9° | 119.9° |
| CAS | CAN | CAO | H7 | 119.9° | 120.1° |
| CAS | CAN | CAO | CAW | 89.2° | 180.0° |
| CAS | CAN | CAO | H4 | 150.1° | 60.1° |
| CAS | CAN | CAO | H5 | 31.6° | 60.0° |
| CAS | CAN | H6 | H7 | 120.3° | 120.0° |
| CAN | CAS | CAK | H8 | 0.6° | 0.3° |
| CAN | CAS | CAL | H10 | 0.2° | 0.1° |
| CAN | CAO | CAW | H4 | 120.7° | 120.0° |
| CAN | CAO | CAW | H5 | 120.8° | 120.0° |
| CAN | CAO | CAW | CAY | 60.4° | 88.2° |
| CAN | CAO | CAW | CAV | 121.3° | 91.4° |
| CAN | CAO | H4 | H5 | 117.6° | 120.1° |
| CAO | CAN | H6 | H7 | 120.4° | 120.0° |
| CAO | CAW | CAY | OAC | 2.8° | 0.2° |
| CAO | CAW | CAY | CAV | 178.3° | 179.6° |
| CAO | CAW | CAY | NAQ | 178.3° | 180.0° |
| CAO | CAW | CAV | CAR | 6.2° | 0.3° |
| CAO | CAW | CAV | NAP | 178.9° | 179.9° |
| CAW | CAO | H4 | H5 | 117.7° | 120.0° |
| CAW | CAO | CAN | H6 | 30.7° | 60.0° |
| CAW | CAO | CAN | H7 | 151.0° | 60.0° |
| OAC | CAY | CAW | NAQ | 175.5° | 179.7° |
| OAC | CAY | CAW | CAV | 175.4° | 179.8° |
| OAC | CAY | NAQ | CAX | 178.2° | 179.9° |
| OAC | CAY | NAQ | H3 | 1.8° | 0.1° |
| CAY | CAW | CAV | CAR | 175.4° | 179.8° |
| CAY | CAW | CAV | NAP | 0.4° | 0.5° |
| CAW | CAY | NAQ | CAX | 2.4° | 0.2° |
| CAW | CAY | NAQ | H3 | 177.6° | 179.8° |
| CAY | CAW | CAO | H4 | 60.4° | 31.8° |
| CAY | CAW | CAO | H5 | 178.9° | 151.9° |
| CAV | CAW | CAY | NAQ | 0.1° | 0.5° |
| CAW | CAV | CAR | OAD | 120.8° | 6.3° |
| CAW | CAV | CAR | OAA | 58.6° | 173.7° |
| CAW | CAV | CAR | NAP | 175.3° | 179.7° |
| CAW | CAV | NAP | CAX | 1.6° | 0.3° |
| CAW | CAV | NAP | H2 | 178.4° | 179.8° |
| CAV | CAW | CAO | H4 | 117.9° | 148.7° |
| CAV | CAW | CAO | H5 | 0.6° | 28.6° |
| CAY | NAQ | CAX | H3 | 180.0° | 180.0° |
| CAY | NAQ | CAX | NAP | 4.4° | 0.0° |
| CAY | NAQ | CAX | OAB | 179.7° | 180.0° |
| OAD | CAR | OAA | CAV | 179.5° | 180.0° |
| OAD | CAR | CAV | NAP | 54.5° | 174.0° |
| OAD | CAR | OAA | H1 | 0.0° | 0.0° |
| OAA | CAR | CAV | NAP | 126.0° | 6.0° |
| CAR | CAV | NAP | CAX | 173.9° | 180.0° |
| CAV | CAR | OAA | H1 | 179.4° | 179.9° |
| CAR | CAV | NAP | H2 | 6.1° | 0.1° |
| CAV | NAP | CAX | NAQ | 3.9° | 0.0° |
| CAV | NAP | CAX | H2 | 180.0° | 179.9° |
| CAV | NAP | CAX | OAB | 179.9° | 179.9° |
| NAQ | CAX | NAP | OAB | 176.0° | 180.0° |
| NAQ | CAX | NAP | H2 | 176.1° | 180.0° |
| NAP | CAX | NAQ | H3 | 175.6° | 180.0° |
| OAB | CAX | NAP | H2 | 0.1° | 0.0° |
| OAB | CAX | NAQ | H3 | 0.3° | 0.0° |
| H4 | CAO | CAN | H6 | 90.0° | 180.0° |
| H4 | CAO | CAN | H7 | 30.2° | 60.0° |
| H5 | CAO | CAN | H6 | 151.5° | 59.9° |
| H5 | CAO | CAN | H7 | 88.2° | 179.9° |
