1OE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAU | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAX | doub | 1.39Å | 1.38Å | Aromatic |
| CAU | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAU | CLA | sing | 1.74Å | 1.78Å | |
| CAX | CAV | sing | 1.48Å | 1.51Å | |
| CAV | CAM | doub | 1.34Å | 1.41Å | Aromatic |
| CAV | NAP | sing | 1.33Å | 1.35Å | Aromatic |
| CAM | SAR | sing | 1.76Å | 1.69Å | Aromatic |
| NAP | CAW | doub | 1.30Å | 1.32Å | Aromatic |
| SAR | CAW | sing | 1.76Å | 1.69Å | Aromatic |
| CAW | NAQ | sing | 1.39Å | 1.43Å | |
| NAQ | CAT | sing | 1.35Å | 1.43Å | |
| OAB | CAT | doub | 1.22Å | 1.17Å | |
| CAT | CAY | sing | 1.47Å | 1.50Å | |
| CAN | CAY | doub | 1.36Å | 1.37Å | Aromatic |
| CAN | CAZ | sing | 1.42Å | 1.39Å | Aromatic |
| CAY | N | sing | 1.38Å | 1.31Å | Aromatic |
| CAZ | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAZ | CBA | sing | 1.41Å | 1.38Å | Aromatic |
| CAK | CAG | sing | 1.37Å | 1.38Å | Aromatic |
| N | CBA | sing | 1.38Å | 1.34Å | Aromatic |
| N | CA | sing | 1.46Å | 1.45Å | |
| CBA | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CA | C | sing | 1.51Å | 1.52Å | |
| O | C | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CAG | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAH | sing | 1.38Å | 1.38Å | Aromatic |
| CA | H1 | sing | 1.09Å | 1.10Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| OXT | H3 | sing | 0.97Å | 0.95Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| NAQ | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAI | 120.4° | 120.3° |
| CAE | CAF | CAJ | 119.9° | 120.1° |
| CAF | CAE | H4 | 119.8° | 119.8° |
| CAE | CAF | H5 | 120.0° | 120.0° |
| CAE | CAI | CAU | 119.3° | 120.1° |
| CAI | CAE | H4 | 119.8° | 119.9° |
| CAE | CAI | H8 | 120.4° | 119.9° |
| CAF | CAJ | CAX | 119.2° | 119.8° |
| CAJ | CAF | H5 | 120.1° | 119.9° |
| CAF | CAJ | H9 | 120.4° | 120.0° |
| CAI | CAU | CAX | 120.0° | 119.9° |
| CAI | CAU | CLA | 120.8° | 120.0° |
| CAU | CAI | H8 | 120.4° | 120.0° |
| CAJ | CAX | CAU | 121.3° | 119.8° |
| CAJ | CAX | CAV | 117.6° | 120.1° |
| CAX | CAJ | H9 | 120.4° | 120.1° |
| CAX | CAU | CLA | 119.2° | 120.1° |
| CAU | CAX | CAV | 121.1° | 120.1° |
| CAX | CAV | CAM | 126.8° | 122.3° |
| CAX | CAV | NAP | 117.8° | 122.3° |
| CAM | CAV | NAP | 115.3° | 115.4° |
| CAV | CAM | SAR | 104.4° | 108.2° |
| CAV | CAM | H12 | 127.8° | 125.9° |
| CAV | NAP | CAW | 115.7° | 117.0° |
| CAM | SAR | CAW | 96.6° | 90.0° |
| SAR | CAM | H12 | 127.8° | 125.9° |
| NAP | CAW | SAR | 108.0° | 109.4° |
| NAP | CAW | NAQ | 120.4° | 125.3° |
| SAR | CAW | NAQ | 131.4° | 125.3° |
| CAW | NAQ | CAT | 120.1° | 120.0° |
| CAW | NAQ | H14 | 120.0° | 119.9° |
| NAQ | CAT | OAB | 122.1° | 120.0° |
| NAQ | CAT | CAY | 115.6° | 120.0° |
| CAT | NAQ | H14 | 120.0° | 120.0° |
| OAB | CAT | CAY | 122.3° | 120.0° |
| CAT | CAY | CAN | 120.1° | 125.4° |
| CAT | CAY | N | 130.2° | 125.4° |
| CAY | CAN | CAZ | 106.5° | 107.7° |
| CAN | CAY | N | 109.7° | 109.2° |
| CAY | CAN | H13 | 126.7° | 126.2° |
| CAN | CAZ | CAK | 132.7° | 133.4° |
| CAN | CAZ | CBA | 105.7° | 106.9° |
| CAZ | CAN | H13 | 126.7° | 126.1° |
| CAY | N | CBA | 108.8° | 108.8° |
| CAY | N | CA | 126.1° | 125.6° |
| CAK | CAZ | CBA | 121.6° | 119.7° |
| CAZ | CAK | CAG | 119.4° | 119.8° |
| CAZ | CAK | H10 | 120.3° | 120.1° |
| CAZ | CBA | N | 109.2° | 107.4° |
| CAZ | CBA | CAL | 119.1° | 119.4° |
| CAK | CAG | CAH | 118.8° | 120.6° |
| CAK | CAG | H6 | 120.6° | 119.7° |
| CAG | CAK | H10 | 120.3° | 120.1° |
| CBA | N | CA | 125.1° | 125.6° |
| N | CBA | CAL | 131.6° | 133.2° |
| N | CA | C | 111.3° | 109.5° |
| N | CA | H1 | 109.0° | 109.5° |
| N | CA | H2 | 109.0° | 109.4° |
| CBA | CAL | CAH | 119.1° | 119.8° |
| CBA | CAL | H11 | 120.5° | 120.1° |
| CA | C | O | 120.6° | 120.0° |
| CA | C | OXT | 120.0° | 120.0° |
| C | CA | H1 | 109.0° | 109.5° |
| C | CA | H2 | 109.0° | 109.4° |
| O | C | OXT | 119.4° | 120.0° |
| C | OXT | H3 | 109.5° | 117.0° |
| CAG | CAH | CAL | 122.0° | 120.6° |
| CAH | CAG | H6 | 120.6° | 119.7° |
| CAG | CAH | H7 | 119.0° | 119.7° |
| CAL | CAH | H7 | 119.0° | 119.6° |
| CAH | CAL | H11 | 120.4° | 120.1° |
| H1 | CA | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAI | H4 | 180.0° | 179.6° |
| CAE | CAF | CAJ | H5 | 180.0° | 179.9° |
| CAF | CAE | CAI | CAU | 0.3° | 0.1° |
| CAE | CAF | CAJ | CAX | 0.2° | 0.0° |
| CAF | CAE | CAI | H8 | 179.7° | 179.9° |
| CAE | CAF | CAJ | H9 | 179.9° | 179.9° |
| CAI | CAE | CAF | CAJ | 0.5° | 0.1° |
| CAE | CAI | CAU | H8 | 180.0° | 180.0° |
| CAE | CAI | CAU | CAX | 0.2° | 0.1° |
| CAE | CAI | CAU | CLA | 179.1° | 180.0° |
| CAI | CAE | CAF | H5 | 179.5° | 180.0° |
| CAF | CAJ | CAX | H9 | 180.0° | 180.0° |
| CAF | CAJ | CAX | CAU | 0.3° | 0.0° |
| CAF | CAJ | CAX | CAV | 179.6° | 180.0° |
| CAJ | CAF | CAE | H4 | 179.5° | 179.7° |
| CAI | CAU | CAX | CAJ | 0.5° | 0.0° |
| CAI | CAU | CAX | CLA | 178.9° | 179.9° |
| CAI | CAU | CAX | CAV | 179.7° | 180.0° |
| CAU | CAI | CAE | H4 | 179.7° | 179.7° |
| CAJ | CAX | CAU | CAV | 179.3° | 180.0° |
| CAJ | CAX | CAU | CLA | 179.4° | 180.0° |
| CAJ | CAX | CAV | CAM | 126.4° | 47.2° |
| CAJ | CAX | CAV | NAP | 52.9° | 132.8° |
| CAX | CAJ | CAF | H5 | 179.8° | 180.0° |
| CAU | CAX | CAV | CAM | 54.3° | 132.9° |
| CAU | CAX | CAV | NAP | 126.4° | 47.2° |
| CAX | CAU | CAI | H8 | 179.8° | 180.0° |
| CAU | CAX | CAJ | H9 | 179.7° | 180.0° |
| CLA | CAU | CAX | CAV | 1.4° | 0.1° |
| CLA | CAU | CAI | H8 | 0.9° | 0.0° |
| CAX | CAV | CAM | NAP | 179.3° | 180.0° |
| CAX | CAV | CAM | SAR | 179.3° | 180.0° |
| CAX | CAV | NAP | CAW | 179.8° | 180.0° |
| CAV | CAX | CAJ | H9 | 0.4° | 0.0° |
| CAX | CAV | CAM | H12 | 0.7° | 0.2° |
| CAV | CAM | SAR | H12 | 180.0° | 179.7° |
| CAM | CAV | NAP | CAW | 0.9° | 0.0° |
| CAV | CAM | SAR | CAW | 0.6° | 0.0° |
| NAP | CAV | CAM | SAR | 0.0° | 0.0° |
| CAV | NAP | CAW | SAR | 1.3° | 0.0° |
| CAV | NAP | CAW | NAQ | 177.2° | 180.0° |
| NAP | CAV | CAM | H12 | 180.0° | 179.7° |
| CAM | SAR | CAW | NAP | 1.1° | 0.0° |
| CAM | SAR | CAW | NAQ | 176.4° | 180.0° |
| NAP | CAW | SAR | NAQ | 175.3° | 180.0° |
| NAP | CAW | NAQ | CAT | 151.4° | 180.0° |
| NAP | CAW | NAQ | H14 | 28.6° | 0.0° |
| SAR | CAW | NAQ | CAT | 23.5° | 0.1° |
| CAW | SAR | CAM | H12 | 179.4° | 179.7° |
| SAR | CAW | NAQ | H14 | 156.5° | 180.0° |
| CAW | NAQ | CAT | H14 | 180.0° | 179.9° |
| CAW | NAQ | CAT | OAB | 2.6° | 5.0° |
| CAW | NAQ | CAT | CAY | 176.0° | 175.0° |
| NAQ | CAT | OAB | CAY | 178.5° | 180.0° |
| NAQ | CAT | CAY | CAN | 34.9° | 5.8° |
| NAQ | CAT | CAY | N | 146.7° | 174.2° |
| OAB | CAT | CAY | CAN | 143.7° | 174.2° |
| OAB | CAT | CAY | N | 34.7° | 5.8° |
| OAB | CAT | NAQ | H14 | 177.4° | 175.0° |
| CAT | CAY | CAN | N | 178.7° | 180.0° |
| CAT | CAY | CAN | CAZ | 179.2° | 179.8° |
| CAT | CAY | N | CBA | 179.3° | 180.0° |
| CAT | CAY | N | CA | 1.3° | 0.2° |
| CAT | CAY | CAN | H13 | 0.8° | 0.0° |
| CAY | CAT | NAQ | H14 | 4.0° | 5.1° |
| CAY | CAN | CAZ | H13 | 180.0° | 179.8° |
| CAY | CAN | CAZ | CAK | 179.9° | 180.0° |
| CAY | CAN | CAZ | CBA | 0.1° | 0.4° |
| CAN | CAY | N | CBA | 0.7° | 0.0° |
| CAN | CAY | N | CA | 179.8° | 179.7° |
| CAZ | CAN | CAY | N | 0.5° | 0.3° |
| CAN | CAZ | CAK | CBA | 179.7° | 179.6° |
| CAN | CAZ | CAK | CAG | 179.9° | 179.4° |
| CAN | CAZ | CBA | N | 0.3° | 0.4° |
| CAN | CAZ | CBA | CAL | 179.7° | 179.6° |
| CAN | CAZ | CAK | H10 | 0.0° | 0.4° |
| CAY | N | CBA | CAZ | 0.6° | 0.3° |
| CAY | N | CBA | CA | 179.5° | 179.7° |
| CAY | N | CBA | CAL | 180.0° | 179.7° |
| CAY | N | CA | C | 61.8° | 93.1° |
| CAY | N | CA | H1 | 177.9° | 26.9° |
| CAY | N | CA | H2 | 58.4° | 146.9° |
| N | CAY | CAN | H13 | 179.5° | 179.9° |
| CAZ | CAK | CAG | H10 | 180.0° | 179.8° |
| CAK | CAZ | CBA | N | 179.5° | 179.9° |
| CAK | CAZ | CBA | CAL | 0.0° | 0.1° |
| CAZ | CAK | CAG | CAH | 0.5° | 0.2° |
| CAZ | CAK | CAG | H6 | 179.5° | 179.8° |
| CAK | CAZ | CAN | H13 | 0.2° | 0.2° |
| CBA | CAZ | CAK | CAG | 0.2° | 0.2° |
| CAZ | CBA | N | CAL | 179.3° | 180.0° |
| CAZ | CBA | N | CA | 179.9° | 180.0° |
| CAZ | CBA | CAL | CAH | 0.1° | 0.0° |
| CBA | CAZ | CAK | H10 | 179.7° | 180.0° |
| CAZ | CBA | CAL | H11 | 179.9° | 180.0° |
| CBA | CAZ | CAN | H13 | 179.9° | 179.8° |
| CAK | CAG | CAH | H6 | 180.0° | 180.0° |
| CAK | CAG | CAH | CAL | 0.5° | 0.1° |
| CAK | CAG | CAH | H7 | 179.4° | 180.0° |
| CBA | N | CA | C | 117.5° | 86.6° |
| N | CBA | CAL | CAH | 179.3° | 180.0° |
| CBA | N | CA | H1 | 2.7° | 153.4° |
| CBA | N | CA | H2 | 122.2° | 33.4° |
| N | CBA | CAL | H11 | 0.7° | 0.0° |
| CA | N | CBA | CAL | 0.6° | 0.0° |
| N | CA | C | H1 | 120.3° | 120.0° |
| N | CA | C | H2 | 120.3° | 120.0° |
| N | CA | C | O | 7.0° | 0.1° |
| N | CA | C | OXT | 172.8° | 180.0° |
| N | CA | H1 | H2 | 119.2° | 120.0° |
| CBA | CAL | CAH | CAG | 0.2° | 0.0° |
| CBA | CAL | CAH | H11 | 180.0° | 180.0° |
| CBA | CAL | CAH | H7 | 179.7° | 179.9° |
| CA | C | O | OXT | 179.9° | 179.9° |
| C | CA | H1 | H2 | 119.2° | 120.0° |
| CA | C | OXT | H3 | 179.9° | 180.0° |
| O | C | CA | H1 | 113.3° | 119.9° |
| O | C | CA | H2 | 127.3° | 120.0° |
| O | C | OXT | H3 | 0.0° | 0.1° |
| OXT | C | CA | H1 | 66.9° | 60.0° |
| OXT | C | CA | H2 | 52.6° | 60.1° |
| CAG | CAH | CAL | H7 | 180.0° | 179.9° |
| CAH | CAG | CAK | H10 | 179.5° | 180.0° |
| CAG | CAH | CAL | H11 | 179.8° | 180.0° |
| CAL | CAH | CAG | H6 | 179.5° | 179.9° |
| H4 | CAE | CAF | H5 | 0.5° | 0.4° |
| H4 | CAE | CAI | H8 | 0.3° | 0.3° |
| H5 | CAF | CAJ | H9 | 0.2° | 0.0° |
| H6 | CAG | CAH | H7 | 0.5° | 0.0° |
| H6 | CAG | CAK | H10 | 0.5° | 0.0° |
| H7 | CAH | CAL | H11 | 0.3° | 0.1° |
