0JE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAZ | CAY | sing | 1.53Å | 1.53Å | |
| NAK | NAL | sing | 1.40Å | 1.24Å | Aromatic |
| NAK | CAJ | sing | 1.37Å | 1.33Å | Aromatic |
| CAY | OAX | sing | 1.43Å | 1.44Å | |
| NAL | CAM | doub | 1.31Å | 1.34Å | Aromatic |
| NAE | CAI | sing | 1.36Å | 1.33Å | Aromatic |
| NAE | CAF | doub | 1.31Å | 1.34Å | Aromatic |
| CAC | CAI | doub | 1.40Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| OAX | CAB | sing | 1.36Å | 1.37Å | |
| CAI | CAH | sing | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAF | sing | 1.47Å | 1.40Å | |
| CAJ | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | NAG | sing | 1.37Å | 1.33Å | Aromatic |
| CAM | CAN | sing | 1.40Å | 1.33Å | Aromatic |
| CAN | NAO | sing | 1.40Å | 1.34Å | |
| CAH | NAG | sing | 1.38Å | 1.33Å | Aromatic |
| CAH | CAD | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | FAW | sing | 1.35Å | 1.35Å | |
| OAR | CAP | doub | 1.22Å | 1.23Å | |
| NAO | CAP | sing | 1.35Å | 1.35Å | |
| CAP | NAQ | sing | 1.35Å | 1.34Å | |
| CAT | CAS | sing | 1.53Å | 1.53Å | |
| CAV | CAU | sing | 1.53Å | 1.53Å | |
| NAQ | CAS | sing | 1.47Å | 1.47Å | |
| NAQ | CAU | sing | 1.47Å | 1.47Å | |
| CAZ | H1 | sing | 1.09Å | 1.10Å | |
| CAZ | H2 | sing | 1.09Å | 1.10Å | |
| CAZ | H3 | sing | 1.09Å | 1.10Å | |
| CAY | H4 | sing | 1.09Å | 1.10Å | |
| CAY | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| NAG | H8 | sing | 0.97Å | 1.00Å | |
| NAK | H10 | sing | 0.97Å | 1.00Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å | |
| NAO | H12 | sing | 0.97Å | 1.00Å | |
| CAU | H13 | sing | 1.09Å | 1.10Å | |
| CAU | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.09Å | 1.10Å | |
| CAV | H16 | sing | 1.09Å | 1.10Å | |
| CAV | H17 | sing | 1.09Å | 1.10Å | |
| CAS | H18 | sing | 1.09Å | 1.10Å | |
| CAS | H19 | sing | 1.09Å | 1.10Å | |
| CAT | H20 | sing | 1.09Å | 1.10Å | |
| CAT | H21 | sing | 1.09Å | 1.10Å | |
| CAT | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | CAY | OAX | 106.7° | 109.5° |
| CAY | CAZ | H1 | 109.5° | 109.5° |
| CAY | CAZ | H2 | 109.5° | 109.5° |
| CAY | CAZ | H3 | 109.5° | 109.5° |
| CAZ | CAY | H4 | 110.1° | 109.5° |
| CAZ | CAY | H5 | 110.2° | 109.5° |
| NAL | NAK | CAJ | 109.5° | 107.8° |
| NAK | NAL | CAM | 111.4° | 109.0° |
| NAL | NAK | H10 | 125.2° | 126.0° |
| NAK | CAJ | CAF | 129.1° | 126.5° |
| NAK | CAJ | CAN | 106.3° | 107.0° |
| CAJ | NAK | H10 | 125.3° | 126.2° |
| CAY | OAX | CAB | 116.3° | 117.0° |
| OAX | CAY | H4 | 110.2° | 109.5° |
| OAX | CAY | H5 | 110.2° | 109.4° |
| NAL | CAM | CAN | 106.5° | 108.8° |
| NAL | CAM | H11 | 126.8° | 125.7° |
| CAI | NAE | CAF | 108.6° | 109.7° |
| NAE | CAI | CAC | 133.1° | 133.2° |
| NAE | CAI | CAH | 106.9° | 107.3° |
| NAE | CAF | CAJ | 125.6° | 125.1° |
| NAE | CAF | NAG | 108.7° | 109.7° |
| CAI | CAC | CAB | 119.8° | 119.7° |
| CAC | CAI | CAH | 120.1° | 119.6° |
| CAI | CAC | H6 | 120.1° | 120.1° |
| CAC | CAB | OAX | 122.2° | 119.8° |
| CAC | CAB | CAA | 119.7° | 120.4° |
| CAB | CAC | H6 | 120.1° | 120.1° |
| OAX | CAB | CAA | 118.1° | 119.8° |
| CAI | CAH | NAG | 107.1° | 106.2° |
| CAI | CAH | CAD | 120.3° | 120.0° |
| CAF | CAJ | CAN | 124.6° | 126.5° |
| CAJ | CAF | NAG | 125.7° | 125.2° |
| CAJ | CAN | CAM | 106.3° | 107.5° |
| CAJ | CAN | NAO | 124.9° | 126.3° |
| CAB | CAA | CAD | 120.4° | 120.4° |
| CAB | CAA | FAW | 119.7° | 119.8° |
| CAF | NAG | CAH | 108.7° | 107.2° |
| CAF | NAG | H8 | 125.6° | 126.4° |
| CAM | CAN | NAO | 128.7° | 126.3° |
| CAN | CAM | H11 | 126.7° | 125.6° |
| CAN | NAO | CAP | 127.4° | 120.0° |
| CAN | NAO | H12 | 116.3° | 119.9° |
| NAG | CAH | CAD | 132.6° | 133.8° |
| CAH | NAG | H8 | 125.6° | 126.4° |
| CAH | CAD | CAA | 119.7° | 119.9° |
| CAH | CAD | H7 | 120.1° | 120.0° |
| CAD | CAA | FAW | 119.9° | 119.8° |
| CAA | CAD | H7 | 120.1° | 120.1° |
| OAR | CAP | NAO | 122.8° | 120.0° |
| OAR | CAP | NAQ | 120.7° | 120.0° |
| NAO | CAP | NAQ | 116.5° | 120.0° |
| CAP | NAO | H12 | 116.3° | 120.1° |
| CAP | NAQ | CAS | 121.2° | 120.0° |
| CAP | NAQ | CAU | 122.0° | 120.0° |
| CAT | CAS | NAQ | 109.5° | 109.4° |
| CAT | CAS | H18 | 109.5° | 109.5° |
| CAT | CAS | H19 | 109.5° | 109.5° |
| CAS | CAT | H20 | 109.5° | 109.5° |
| CAS | CAT | H21 | 109.5° | 109.4° |
| CAS | CAT | H22 | 109.4° | 109.5° |
| CAV | CAU | NAQ | 109.1° | 109.5° |
| CAV | CAU | H13 | 109.6° | 109.5° |
| CAV | CAU | H14 | 109.6° | 109.5° |
| CAU | CAV | H15 | 109.5° | 109.5° |
| CAU | CAV | H16 | 109.5° | 109.5° |
| CAU | CAV | H17 | 109.5° | 109.5° |
| CAS | NAQ | CAU | 116.8° | 120.0° |
| NAQ | CAS | H18 | 109.4° | 109.5° |
| NAQ | CAS | H19 | 109.5° | 109.4° |
| NAQ | CAU | H13 | 109.6° | 109.4° |
| NAQ | CAU | H14 | 109.5° | 109.4° |
| H1 | CAZ | H2 | 109.4° | 109.4° |
| H1 | CAZ | H3 | 109.5° | 109.4° |
| H2 | CAZ | H3 | 109.5° | 109.4° |
| H4 | CAY | H5 | 109.5° | 109.5° |
| H13 | CAU | H14 | 109.5° | 109.5° |
| H15 | CAV | H16 | 109.5° | 109.5° |
| H15 | CAV | H17 | 109.4° | 109.5° |
| H16 | CAV | H17 | 109.5° | 109.4° |
| H18 | CAS | H19 | 109.5° | 109.5° |
| H20 | CAT | H21 | 109.5° | 109.5° |
| H20 | CAT | H22 | 109.5° | 109.4° |
| H21 | CAT | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | CAY | OAX | H4 | 119.5° | 120.0° |
| CAZ | CAY | OAX | H5 | 119.5° | 120.0° |
| CAZ | CAY | OAX | CAB | 170.0° | 180.0° |
| CAY | CAZ | H1 | H2 | 120.0° | 120.0° |
| CAY | CAZ | H1 | H3 | 120.0° | 120.0° |
| CAY | CAZ | H2 | H3 | 120.0° | 120.1° |
| CAZ | CAY | H4 | H5 | 121.3° | 120.0° |
| NAL | NAK | CAJ | H10 | 180.0° | 179.9° |
| NAL | NAK | CAJ | CAF | 179.3° | 179.9° |
| NAL | NAK | CAJ | CAN | 0.3° | 0.3° |
| NAK | NAL | CAM | CAN | 0.7° | 0.2° |
| NAK | NAL | CAM | H11 | 179.4° | 180.0° |
| CAJ | NAK | NAL | CAM | 0.2° | 0.0° |
| NAK | CAJ | CAF | NAE | 3.9° | 179.7° |
| NAK | CAJ | CAF | CAN | 179.5° | 179.6° |
| NAK | CAJ | CAF | NAG | 176.9° | 0.9° |
| NAK | CAJ | CAN | CAM | 0.7° | 0.5° |
| NAK | CAJ | CAN | NAO | 176.7° | 179.8° |
| CAY | OAX | CAB | CAC | 31.2° | 0.4° |
| CAY | OAX | CAB | CAA | 151.2° | 180.0° |
| OAX | CAY | CAZ | H1 | 180.0° | 60.0° |
| OAX | CAY | CAZ | H2 | 60.0° | 60.0° |
| OAX | CAY | CAZ | H3 | 60.0° | 180.0° |
| OAX | CAY | H4 | H5 | 121.3° | 120.0° |
| NAL | CAM | CAN | CAJ | 0.8° | 0.4° |
| NAL | CAM | CAN | H11 | 180.0° | 179.7° |
| NAL | CAM | CAN | NAO | 176.6° | 179.8° |
| CAM | NAL | NAK | H10 | 179.8° | 179.9° |
| NAE | CAI | CAC | CAH | 179.8° | 180.0° |
| NAE | CAI | CAC | CAB | 179.8° | 179.9° |
| CAI | NAE | CAF | CAJ | 179.4° | 180.0° |
| CAI | NAE | CAF | NAG | 0.2° | 0.5° |
| NAE | CAI | CAH | NAG | 0.5° | 0.1° |
| NAE | CAI | CAH | CAD | 179.1° | 179.8° |
| NAE | CAI | CAC | H6 | 0.2° | 0.0° |
| CAF | NAE | CAI | CAC | 179.4° | 179.6° |
| CAF | NAE | CAI | CAH | 0.4° | 0.3° |
| NAE | CAF | CAJ | NAG | 179.2° | 179.4° |
| NAE | CAF | CAJ | CAN | 175.6° | 0.2° |
| NAE | CAF | NAG | CAH | 0.2° | 0.4° |
| NAE | CAF | NAG | H8 | 179.8° | 179.5° |
| CAI | CAC | CAB | H6 | 180.0° | 180.0° |
| CAI | CAC | CAB | OAX | 177.9° | 179.9° |
| CAI | CAC | CAB | CAA | 0.3° | 0.3° |
| CAC | CAI | CAH | NAG | 179.3° | 179.9° |
| CAC | CAI | CAH | CAD | 1.0° | 0.2° |
| CAC | CAB | OAX | CAA | 177.6° | 179.6° |
| CAB | CAC | CAI | CAH | 0.4° | 0.0° |
| CAC | CAB | CAA | CAD | 0.3° | 0.3° |
| CAC | CAB | CAA | FAW | 179.9° | 179.8° |
| OAX | CAB | CAA | CAD | 178.0° | 180.0° |
| OAX | CAB | CAA | FAW | 2.2° | 0.1° |
| CAB | OAX | CAY | H4 | 50.5° | 60.0° |
| CAB | OAX | CAY | H5 | 70.4° | 60.0° |
| OAX | CAB | CAC | H6 | 2.1° | 0.1° |
| CAI | CAH | NAG | CAF | 0.5° | 0.2° |
| CAI | CAH | NAG | CAD | 179.6° | 179.8° |
| CAI | CAH | CAD | CAA | 1.0° | 0.2° |
| CAH | CAI | CAC | H6 | 179.6° | 180.0° |
| CAI | CAH | CAD | H7 | 179.0° | 179.7° |
| CAI | CAH | NAG | H8 | 179.6° | 179.7° |
| CAF | CAJ | CAN | CAM | 178.9° | 179.9° |
| CAF | CAJ | CAN | NAO | 3.0° | 0.1° |
| CAJ | CAF | NAG | CAH | 179.1° | 179.9° |
| CAJ | CAF | NAG | H8 | 0.9° | 0.0° |
| CAF | CAJ | NAK | H10 | 0.7° | 0.2° |
| CAN | CAJ | CAF | NAG | 3.5° | 179.6° |
| CAJ | CAN | CAM | NAO | 175.8° | 179.8° |
| CAJ | CAN | NAO | CAP | 149.5° | 180.0° |
| CAN | CAJ | NAK | H10 | 179.7° | 179.8° |
| CAJ | CAN | CAM | H11 | 179.2° | 179.8° |
| CAJ | CAN | NAO | H12 | 30.4° | 0.1° |
| CAB | CAA | CAD | CAH | 0.3° | 0.1° |
| CAB | CAA | CAD | FAW | 179.8° | 179.9° |
| CAA | CAB | CAC | H6 | 179.7° | 179.7° |
| CAB | CAA | CAD | H7 | 179.7° | 180.0° |
| CAF | NAG | CAH | H8 | 180.0° | 179.9° |
| CAF | NAG | CAH | CAD | 179.1° | 179.9° |
| CAM | CAN | NAO | CAP | 25.5° | 0.2° |
| CAM | CAN | NAO | H12 | 154.5° | 179.9° |
| CAN | NAO | CAP | OAR | 4.8° | 0.0° |
| CAN | NAO | CAP | H12 | 180.0° | 179.9° |
| CAN | NAO | CAP | NAQ | 176.9° | 180.0° |
| NAO | CAN | CAM | H11 | 3.4° | 0.0° |
| NAG | CAH | CAD | CAA | 179.5° | 180.0° |
| NAG | CAH | CAD | H7 | 0.5° | 0.1° |
| CAH | CAD | CAA | H7 | 180.0° | 179.9° |
| CAH | CAD | CAA | FAW | 179.5° | 180.0° |
| CAD | CAH | NAG | H8 | 0.9° | 0.2° |
| FAW | CAA | CAD | H7 | 0.5° | 0.1° |
| OAR | CAP | NAO | NAQ | 178.4° | 180.0° |
| OAR | CAP | NAQ | CAS | 0.2° | 180.0° |
| OAR | CAP | NAQ | CAU | 179.9° | 0.1° |
| OAR | CAP | NAO | H12 | 175.3° | 179.9° |
| NAO | CAP | NAQ | CAS | 178.6° | 0.1° |
| NAO | CAP | NAQ | CAU | 1.5° | 180.0° |
| CAP | NAQ | CAS | CAT | 79.9° | 90.0° |
| CAP | NAQ | CAU | CAV | 98.4° | 90.0° |
| CAP | NAQ | CAS | CAU | 179.9° | 179.9° |
| NAQ | CAP | NAO | H12 | 3.1° | 0.1° |
| CAP | NAQ | CAU | H13 | 21.6° | 150.0° |
| CAP | NAQ | CAU | H14 | 141.7° | 30.1° |
| CAP | NAQ | CAS | H18 | 160.1° | 150.0° |
| CAP | NAQ | CAS | H19 | 40.1° | 30.0° |
| CAT | CAS | NAQ | H18 | 120.0° | 120.0° |
| CAT | CAS | NAQ | H19 | 120.0° | 120.0° |
| CAT | CAS | NAQ | CAU | 99.9° | 90.1° |
| CAT | CAS | H18 | H19 | 120.0° | 120.1° |
| CAS | CAT | H20 | H21 | 120.0° | 119.9° |
| CAS | CAT | H20 | H22 | 120.0° | 120.0° |
| CAS | CAT | H21 | H22 | 120.0° | 120.1° |
| CAV | CAU | NAQ | CAS | 81.5° | 89.9° |
| CAV | CAU | NAQ | H13 | 119.9° | 120.0° |
| CAV | CAU | NAQ | H14 | 119.9° | 120.0° |
| CAV | CAU | H13 | H14 | 120.2° | 120.0° |
| CAU | CAV | H15 | H16 | 120.0° | 120.0° |
| CAU | CAV | H15 | H17 | 120.0° | 120.0° |
| CAU | CAV | H16 | H17 | 120.0° | 120.0° |
| CAS | NAQ | CAU | H13 | 158.6° | 30.1° |
| CAS | NAQ | CAU | H14 | 38.5° | 150.0° |
| NAQ | CAS | H18 | H19 | 120.0° | 120.0° |
| NAQ | CAS | CAT | H20 | 180.0° | 60.0° |
| NAQ | CAS | CAT | H21 | 60.0° | 180.0° |
| NAQ | CAS | CAT | H22 | 60.0° | 60.0° |
| NAQ | CAU | H13 | H14 | 120.2° | 120.0° |
| NAQ | CAU | CAV | H15 | 180.0° | 60.0° |
| NAQ | CAU | CAV | H16 | 60.0° | 60.0° |
| NAQ | CAU | CAV | H17 | 60.0° | 180.0° |
| CAU | NAQ | CAS | H18 | 20.1° | 29.9° |
| CAU | NAQ | CAS | H19 | 140.1° | 150.0° |
| H1 | CAZ | H2 | H3 | 120.0° | 119.9° |
| H1 | CAZ | CAY | H4 | 60.4° | 60.0° |
| H1 | CAZ | CAY | H5 | 60.5° | 180.0° |
| H2 | CAZ | CAY | H4 | 59.5° | 179.9° |
| H2 | CAZ | CAY | H5 | 179.5° | 60.0° |
| H3 | CAZ | CAY | H4 | 179.5° | 60.0° |
| H3 | CAZ | CAY | H5 | 59.5° | 60.0° |
| H13 | CAU | CAV | H15 | 60.1° | 180.0° |
| H13 | CAU | CAV | H16 | 59.9° | 60.0° |
| H13 | CAU | CAV | H17 | 179.9° | 60.0° |
| H14 | CAU | CAV | H15 | 60.1° | 60.0° |
| H14 | CAU | CAV | H16 | 179.9° | 180.0° |
| H14 | CAU | CAV | H17 | 59.9° | 60.0° |
| H15 | CAV | H16 | H17 | 119.9° | 120.0° |
| H18 | CAS | CAT | H20 | 60.0° | 60.0° |
| H18 | CAS | CAT | H21 | 60.0° | 60.0° |
| H18 | CAS | CAT | H22 | 180.0° | 179.9° |
| H19 | CAS | CAT | H20 | 60.0° | 180.0° |
| H19 | CAS | CAT | H21 | NaN° | 60.1° |
| H19 | CAS | CAT | H22 | 60.0° | 60.0° |
| H20 | CAT | H21 | H22 | 120.0° | 120.0° |
