ROE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAF | doub | 1.36Å | 1.42Å | Aromatic |
| CAH | CAY | sing | 1.41Å | 1.36Å | Aromatic |
| CAF | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAY | doub | 1.40Å | 1.41Å | Aromatic |
| CAK | CAS | sing | 1.37Å | 1.37Å | Aromatic |
| CAY | CAX | sing | 1.42Å | 1.40Å | Aromatic |
| OAP | CAS | sing | 1.36Å | 1.38Å | |
| OAP | CAA | sing | 1.43Å | 1.41Å | |
| CAS | CAG | doub | 1.40Å | 1.38Å | Aromatic |
| CAR | CAL | sing | 1.51Å | 1.48Å | |
| CAR | CAJ | doub | 1.36Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.53Å | 1.63Å | |
| CAX | CAJ | sing | 1.41Å | 1.42Å | Aromatic |
| CAX | CAI | doub | 1.41Å | 1.36Å | Aromatic |
| CAG | CAI | sing | 1.36Å | 1.36Å | Aromatic |
| CAM | CAU | sing | 1.51Å | 1.40Å | |
| OAD | CAW | doub | 1.22Å | 1.26Å | |
| CAU | CAW | sing | 1.47Å | 1.44Å | |
| CAU | CAT | doub | 1.36Å | 1.41Å | |
| CAW | NAO | sing | 1.35Å | 1.44Å | |
| OAE | CAQ | doub | 1.21Å | 1.27Å | |
| CAT | CAQ | sing | 1.48Å | 1.44Å | |
| CAT | NAN | sing | 1.38Å | 1.44Å | |
| CAQ | OAB | sing | 1.35Å | 1.27Å | |
| NAO | CAV | sing | 1.34Å | 1.39Å | |
| NAN | CAV | sing | 1.34Å | 1.40Å | |
| CAV | OAC | doub | 1.22Å | 1.24Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| NAN | H2 | sing | 0.97Å | 1.00Å | |
| NAO | H3 | sing | 0.97Å | 1.00Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAF | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAH | CAY | 116.2° | 119.6° |
| CAH | CAF | CAR | 128.5° | 121.1° |
| CAF | CAH | H15 | 121.9° | 120.2° |
| CAH | CAF | H16 | 115.7° | 119.5° |
| CAH | CAY | CAK | 117.5° | 121.3° |
| CAH | CAY | CAX | 117.1° | 119.4° |
| CAY | CAH | H15 | 121.9° | 120.2° |
| CAF | CAR | CAL | 120.2° | 119.5° |
| CAF | CAR | CAJ | 114.9° | 121.0° |
| CAR | CAF | H16 | 115.7° | 119.4° |
| CAY | CAK | CAS | 115.6° | 119.6° |
| CAK | CAY | CAX | 125.4° | 119.4° |
| CAY | CAK | H14 | 122.2° | 120.1° |
| CAK | CAS | OAP | 121.5° | 119.6° |
| CAK | CAS | CAG | 118.9° | 120.9° |
| CAS | CAK | H14 | 122.2° | 120.2° |
| CAY | CAX | CAJ | 126.9° | 119.3° |
| CAY | CAX | CAI | 116.0° | 119.5° |
| CAS | OAP | CAA | 113.6° | 117.0° |
| OAP | CAS | CAG | 119.6° | 119.5° |
| OAP | CAA | H11 | 109.5° | 109.5° |
| OAP | CAA | H12 | 109.5° | 109.5° |
| OAP | CAA | H13 | 109.4° | 109.5° |
| CAS | CAG | CAI | 124.5° | 120.9° |
| CAS | CAG | H10 | 117.7° | 119.6° |
| CAL | CAR | CAJ | 125.0° | 119.5° |
| CAR | CAL | CAM | 107.0° | 109.5° |
| CAR | CAL | H6 | 110.1° | 109.4° |
| CAR | CAL | H7 | 110.1° | 109.5° |
| CAR | CAJ | CAX | 116.3° | 119.7° |
| CAR | CAJ | H8 | 121.9° | 120.2° |
| CAL | CAM | CAU | 108.0° | 109.5° |
| CAL | CAM | H4 | 109.8° | 109.4° |
| CAL | CAM | H5 | 109.8° | 109.5° |
| CAM | CAL | H6 | 110.1° | 109.4° |
| CAM | CAL | H7 | 110.1° | 109.5° |
| CAJ | CAX | CAI | 117.1° | 121.2° |
| CAX | CAJ | H8 | 121.8° | 120.1° |
| CAX | CAI | CAG | 119.6° | 119.7° |
| CAX | CAI | H9 | 120.2° | 120.2° |
| CAG | CAI | H9 | 120.2° | 120.1° |
| CAI | CAG | H10 | 117.7° | 119.5° |
| CAM | CAU | CAW | 121.3° | 120.8° |
| CAM | CAU | CAT | 120.3° | 120.8° |
| CAU | CAM | H4 | 109.8° | 109.4° |
| CAU | CAM | H5 | 109.9° | 109.5° |
| OAD | CAW | CAU | 123.9° | 120.6° |
| OAD | CAW | NAO | 118.2° | 120.5° |
| CAW | CAU | CAT | 118.4° | 118.3° |
| CAU | CAW | NAO | 117.9° | 118.9° |
| CAU | CAT | CAQ | 124.7° | 120.2° |
| CAU | CAT | NAN | 120.8° | 119.4° |
| CAW | NAO | CAV | 124.1° | 120.4° |
| CAW | NAO | H3 | 118.0° | 119.8° |
| OAE | CAQ | CAT | 121.7° | 120.0° |
| OAE | CAQ | OAB | 121.3° | 119.9° |
| CAQ | CAT | NAN | 114.4° | 120.3° |
| CAT | CAQ | OAB | 117.1° | 120.0° |
| CAT | NAN | CAV | 121.8° | 121.2° |
| CAT | NAN | H2 | 119.1° | 119.4° |
| CAQ | OAB | H1 | 109.5° | 117.0° |
| NAO | CAV | NAN | 117.0° | 121.8° |
| NAO | CAV | OAC | 121.6° | 119.1° |
| CAV | NAO | H3 | 117.9° | 119.8° |
| NAN | CAV | OAC | 121.3° | 119.1° |
| CAV | NAN | H2 | 119.1° | 119.5° |
| H4 | CAM | H5 | 109.5° | 109.5° |
| H6 | CAL | H7 | 109.4° | 109.5° |
| H11 | CAA | H12 | 109.5° | 109.5° |
| H11 | CAA | H13 | 109.5° | 109.4° |
| H12 | CAA | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAH | CAY | H15 | 180.0° | 179.5° |
| CAH | CAF | CAR | H16 | 180.0° | 179.6° |
| CAF | CAH | CAY | CAK | 177.4° | 179.7° |
| CAF | CAH | CAY | CAX | 2.5° | 0.2° |
| CAH | CAF | CAR | CAL | 179.4° | 179.8° |
| CAH | CAF | CAR | CAJ | 0.3° | 0.4° |
| CAY | CAH | CAF | CAR | 2.5° | 0.4° |
| CAH | CAY | CAK | CAX | 179.9° | 179.9° |
| CAH | CAY | CAK | CAS | 179.2° | 180.0° |
| CAH | CAY | CAX | CAJ | 0.9° | 0.1° |
| CAH | CAY | CAX | CAI | 179.8° | 180.0° |
| CAH | CAY | CAK | H14 | 0.8° | 0.1° |
| CAY | CAH | CAF | H16 | 177.6° | 180.0° |
| CAF | CAR | CAL | CAJ | 179.7° | 179.8° |
| CAF | CAR | CAL | CAM | 101.2° | 90.3° |
| CAF | CAR | CAJ | CAX | 1.4° | 0.2° |
| CAF | CAR | CAL | H6 | 139.2° | 149.8° |
| CAF | CAR | CAL | H7 | 18.4° | 29.8° |
| CAF | CAR | CAJ | H8 | 178.6° | 179.7° |
| CAR | CAF | CAH | H15 | 177.5° | 179.9° |
| CAY | CAK | CAS | H14 | 180.0° | 180.0° |
| CAY | CAK | CAS | OAP | 178.8° | 180.0° |
| CAY | CAK | CAS | CAG | 1.8° | 0.0° |
| CAK | CAY | CAX | CAJ | 179.0° | 180.0° |
| CAK | CAY | CAX | CAI | 0.2° | 0.0° |
| CAK | CAY | CAH | H15 | 2.6° | 0.2° |
| CAS | CAK | CAY | CAX | 0.8° | 0.0° |
| CAK | CAS | OAP | CAG | 179.3° | 180.0° |
| CAK | CAS | OAP | CAA | 151.4° | 180.0° |
| CAK | CAS | CAG | CAI | 2.4° | 0.0° |
| CAK | CAS | CAG | H10 | 177.5° | 180.0° |
| CAY | CAX | CAJ | CAR | 1.2° | 0.1° |
| CAY | CAX | CAJ | CAI | 179.2° | 180.0° |
| CAY | CAX | CAI | CAG | 0.7° | 0.1° |
| CAY | CAX | CAJ | H8 | 178.8° | 180.0° |
| CAY | CAX | CAI | H9 | 179.3° | 180.0° |
| CAX | CAY | CAK | H14 | 179.2° | 180.0° |
| CAX | CAY | CAH | H15 | 177.5° | 179.7° |
| OAP | CAS | CAG | CAI | 178.2° | 180.0° |
| OAP | CAS | CAG | H10 | 1.8° | 0.1° |
| CAS | OAP | CAA | H11 | 180.0° | 180.0° |
| CAS | OAP | CAA | H12 | 60.0° | 60.0° |
| CAS | OAP | CAA | H13 | 60.0° | 60.0° |
| OAP | CAS | CAK | H14 | 1.2° | 0.0° |
| CAA | OAP | CAS | CAG | 29.3° | 0.0° |
| OAP | CAA | H11 | H12 | 120.0° | 120.0° |
| OAP | CAA | H11 | H13 | 120.0° | 120.0° |
| OAP | CAA | H12 | H13 | 120.0° | 120.0° |
| CAS | CAG | CAI | CAX | 1.8° | 0.1° |
| CAS | CAG | CAI | H10 | 180.0° | 179.9° |
| CAS | CAG | CAI | H9 | 178.1° | 180.0° |
| CAG | CAS | CAK | H14 | 178.2° | 180.0° |
| CAR | CAL | CAM | H6 | 119.7° | 119.9° |
| CAR | CAL | CAM | H7 | 119.6° | 120.0° |
| CAL | CAR | CAJ | CAX | 178.8° | 180.0° |
| CAR | CAL | CAM | CAU | 93.9° | 180.0° |
| CAR | CAL | CAM | H4 | 146.4° | 60.1° |
| CAR | CAL | CAM | H5 | 25.9° | 60.0° |
| CAR | CAL | H6 | H7 | 121.1° | 120.0° |
| CAL | CAR | CAJ | H8 | 1.2° | 0.1° |
| CAL | CAR | CAF | H16 | 0.5° | 0.2° |
| CAJ | CAR | CAL | CAM | 79.1° | 89.9° |
| CAR | CAJ | CAX | H8 | 180.0° | 179.9° |
| CAR | CAJ | CAX | CAI | 178.0° | 180.0° |
| CAJ | CAR | CAL | H6 | 40.6° | 30.0° |
| CAJ | CAR | CAL | H7 | 161.3° | 150.0° |
| CAJ | CAR | CAF | H16 | 179.7° | 180.0° |
| CAL | CAM | CAU | H4 | 119.7° | 120.0° |
| CAL | CAM | CAU | H5 | 119.8° | 120.1° |
| CAL | CAM | CAU | CAW | 65.7° | 88.1° |
| CAL | CAM | CAU | CAT | 112.7° | 91.4° |
| CAL | CAM | H4 | H5 | 120.7° | 120.0° |
| CAM | CAL | H6 | H7 | 121.1° | 120.0° |
| CAJ | CAX | CAI | CAG | 178.7° | 180.0° |
| CAJ | CAX | CAI | H9 | 1.4° | 0.0° |
| CAX | CAI | CAG | H9 | 180.0° | 180.0° |
| CAI | CAX | CAJ | H8 | 2.0° | 0.1° |
| CAX | CAI | CAG | H10 | 178.2° | 180.0° |
| CAM | CAU | CAW | OAD | 4.7° | 0.3° |
| CAM | CAU | CAW | CAT | 178.5° | 179.5° |
| CAM | CAU | CAW | NAO | 178.1° | 180.0° |
| CAM | CAU | CAT | CAQ | 1.2° | 0.2° |
| CAM | CAU | CAT | NAN | 175.7° | 180.0° |
| CAU | CAM | H4 | H5 | 120.7° | 120.0° |
| CAU | CAM | CAL | H6 | 25.8° | 60.1° |
| CAU | CAM | CAL | H7 | 146.5° | 60.0° |
| OAD | CAW | CAU | NAO | 177.3° | 179.7° |
| OAD | CAW | CAU | CAT | 176.9° | 179.8° |
| OAD | CAW | NAO | CAV | 179.2° | 180.0° |
| OAD | CAW | NAO | H3 | 0.8° | 0.1° |
| CAW | CAU | CAT | CAQ | 177.3° | 179.7° |
| CAW | CAU | CAT | NAN | 2.8° | 0.5° |
| CAU | CAW | NAO | CAV | 1.7° | 0.3° |
| CAU | CAW | NAO | H3 | 178.3° | 179.8° |
| CAW | CAU | CAM | H4 | 54.0° | 31.8° |
| CAW | CAU | CAM | H5 | 174.5° | 151.8° |
| CAT | CAU | CAW | NAO | 0.4° | 0.5° |
| CAU | CAT | CAQ | OAE | 52.0° | 6.2° |
| CAU | CAT | CAQ | NAN | 174.8° | 179.8° |
| CAU | CAT | CAQ | OAB | 127.4° | 173.7° |
| CAU | CAT | NAN | CAV | 3.3° | 0.2° |
| CAU | CAT | NAN | H2 | 176.7° | 179.7° |
| CAT | CAU | CAM | H4 | 127.5° | 148.7° |
| CAT | CAU | CAM | H5 | 7.1° | 28.7° |
| CAW | NAO | CAV | H3 | 180.0° | 179.9° |
| CAW | NAO | CAV | NAN | 1.4° | 0.1° |
| CAW | NAO | CAV | OAC | 175.7° | 180.0° |
| OAE | CAQ | CAT | OAB | 179.4° | 179.9° |
| OAE | CAQ | CAT | NAN | 133.2° | 174.0° |
| OAE | CAQ | OAB | H1 | 0.0° | 0.0° |
| CAQ | CAT | NAN | CAV | 178.3° | 180.0° |
| CAT | CAQ | OAB | H1 | 179.4° | 179.9° |
| CAQ | CAT | NAN | H2 | 1.6° | 0.1° |
| NAN | CAT | CAQ | OAB | 47.4° | 6.1° |
| CAT | NAN | CAV | NAO | 1.2° | 0.0° |
| CAT | NAN | CAV | H2 | 180.0° | 180.0° |
| CAT | NAN | CAV | OAC | 178.3° | 180.0° |
| NAO | CAV | NAN | OAC | 177.1° | 179.9° |
| NAO | CAV | NAN | H2 | 178.8° | 179.9° |
| NAN | CAV | NAO | H3 | 178.7° | 180.0° |
| OAC | CAV | NAN | H2 | 1.7° | 0.0° |
| OAC | CAV | NAO | H3 | 4.3° | 0.1° |
| H4 | CAM | CAL | H6 | 94.0° | 180.0° |
| H4 | CAM | CAL | H7 | 26.7° | 60.0° |
| H5 | CAM | CAL | H6 | 145.6° | 60.0° |
| H5 | CAM | CAL | H7 | 93.7° | 180.0° |
| H9 | CAI | CAG | H10 | 1.9° | 0.1° |
| H11 | CAA | H12 | H13 | 120.0° | 119.9° |
| H15 | CAH | CAF | H16 | 2.4° | 0.5° |
