4JI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | OAV | sing | 1.43Å | 1.43Å | |
| OAV | CAO | sing | 1.36Å | 1.36Å | |
| CAO | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | OAS | sing | 1.43Å | 1.43Å | |
| CAK | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAI | sing | 1.47Å | 1.39Å | |
| OAS | CAD | sing | 1.36Å | 1.37Å | |
| CAN | OAX | sing | 1.36Å | 1.36Å | |
| CAH | CAI | doub | 1.35Å | 1.53Å | |
| CAH | CAG | sing | 1.42Å | 1.53Å | |
| OAR | CAT | sing | 1.43Å | 1.43Å | |
| OAR | CAF | sing | 1.36Å | 1.37Å | |
| CAD | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.40Å | 1.38Å | Aromatic |
| CAB | CAA | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CAG | sing | 1.48Å | 1.40Å | |
| CAA | CAC | doub | 1.40Å | 1.41Å | Aromatic |
| CAE | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | OAJ | doub | 1.22Å | 1.23Å | |
| OAX | CAY | sing | 1.43Å | 1.43Å | |
| CAC | CAQ | sing | 1.51Å | 1.54Å | |
| CAQ | CAZ | sing | 1.53Å | 1.54Å | |
| CAZ | NBA | sing | 1.46Å | 1.47Å | |
| NBA | CBB | sing | 1.35Å | 1.34Å | |
| CBB | CBD | sing | 1.51Å | 1.53Å | |
| CBB | OBC | doub | 1.21Å | 1.23Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAH | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAT | H12 | sing | 1.09Å | 1.10Å | |
| CAT | H13 | sing | 1.09Å | 1.10Å | |
| CAT | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.09Å | 1.10Å | |
| CAU | H16 | sing | 1.09Å | 1.10Å | |
| CAU | H17 | sing | 1.09Å | 1.10Å | |
| CAW | H18 | sing | 1.09Å | 1.10Å | |
| CAW | H19 | sing | 1.09Å | 1.10Å | |
| CAW | H20 | sing | 1.09Å | 1.10Å | |
| CAY | H21 | sing | 1.09Å | 1.10Å | |
| CAY | H22 | sing | 1.09Å | 1.10Å | |
| CAY | H23 | sing | 1.09Å | 1.10Å | |
| CAZ | H24 | sing | 1.09Å | 1.10Å | |
| CAZ | H25 | sing | 1.09Å | 1.10Å | |
| CBD | H26 | sing | 1.09Å | 1.10Å | |
| CBD | H27 | sing | 1.09Å | 1.10Å | |
| CBD | H28 | sing | 1.09Å | 1.10Å | |
| NBA | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAW | OAV | CAO | 112.5° | 117.0° |
| OAV | CAW | H18 | 109.5° | 109.4° |
| OAV | CAW | H19 | 109.5° | 109.5° |
| OAV | CAW | H20 | 109.5° | 109.5° |
| OAV | CAO | CAM | 120.6° | 119.9° |
| OAV | CAO | CAP | 119.3° | 119.9° |
| CAM | CAO | CAP | 120.2° | 120.2° |
| CAO | CAM | CAL | 120.1° | 120.4° |
| CAO | CAM | H8 | 120.0° | 119.8° |
| CAO | CAP | CAK | 119.9° | 119.8° |
| CAO | CAP | H9 | 120.1° | 120.1° |
| CAM | CAL | CAN | 119.3° | 120.2° |
| CAM | CAL | H7 | 120.3° | 119.9° |
| CAL | CAM | H8 | 119.9° | 119.8° |
| CAP | CAK | CAN | 119.4° | 119.7° |
| CAP | CAK | CAI | 122.0° | 120.2° |
| CAK | CAP | H9 | 120.0° | 120.1° |
| CAL | CAN | CAK | 121.1° | 119.7° |
| CAL | CAN | OAX | 123.2° | 120.1° |
| CAN | CAL | H7 | 120.4° | 119.9° |
| CAU | OAS | CAD | 112.3° | 117.0° |
| OAS | CAU | H15 | 109.5° | 109.5° |
| OAS | CAU | H16 | 109.5° | 109.5° |
| OAS | CAU | H17 | 109.5° | 109.5° |
| CAN | CAK | CAI | 118.5° | 120.2° |
| CAK | CAN | OAX | 115.8° | 120.1° |
| CAK | CAI | CAH | 118.1° | 120.0° |
| CAK | CAI | H5 | 120.9° | 120.0° |
| OAS | CAD | CAB | 123.7° | 120.0° |
| OAS | CAD | CAF | 116.3° | 120.0° |
| CAN | OAX | CAY | 111.9° | 117.1° |
| CAI | CAH | CAG | 112.5° | 120.0° |
| CAI | CAH | H3 | 123.8° | 120.0° |
| CAH | CAI | H5 | 120.9° | 120.0° |
| CAH | CAG | CAA | 117.4° | 120.0° |
| CAH | CAG | OAJ | 120.0° | 120.0° |
| CAG | CAH | H3 | 123.8° | 120.0° |
| CAT | OAR | CAF | 112.1° | 117.0° |
| OAR | CAT | H12 | 109.5° | 109.4° |
| OAR | CAT | H13 | 109.4° | 109.5° |
| OAR | CAT | H14 | 109.4° | 109.5° |
| OAR | CAF | CAD | 116.1° | 119.9° |
| OAR | CAF | CAE | 123.8° | 120.0° |
| CAB | CAD | CAF | 120.0° | 119.9° |
| CAD | CAB | CAA | 120.7° | 119.9° |
| CAD | CAB | H1 | 119.7° | 120.0° |
| CAD | CAF | CAE | 120.1° | 120.1° |
| CAB | CAA | CAG | 116.6° | 120.1° |
| CAB | CAA | CAC | 119.4° | 119.9° |
| CAA | CAB | H1 | 119.6° | 120.1° |
| CAF | CAE | CAC | 120.6° | 120.2° |
| CAF | CAE | H2 | 119.7° | 120.0° |
| CAG | CAA | CAC | 123.9° | 120.1° |
| CAA | CAG | OAJ | 122.5° | 120.0° |
| CAA | CAC | CAE | 119.3° | 120.0° |
| CAA | CAC | CAQ | 123.9° | 120.0° |
| CAE | CAC | CAQ | 116.8° | 120.0° |
| CAC | CAE | H2 | 119.7° | 119.8° |
| OAX | CAY | H21 | 109.5° | 109.4° |
| OAX | CAY | H22 | 109.5° | 109.4° |
| OAX | CAY | H23 | 109.5° | 109.5° |
| CAC | CAQ | CAZ | 114.8° | 109.5° |
| CAC | CAQ | H10 | 108.1° | 109.5° |
| CAC | CAQ | H11 | 108.1° | 109.5° |
| CAQ | CAZ | NBA | 113.1° | 109.5° |
| CAZ | CAQ | H10 | 108.1° | 109.4° |
| CAZ | CAQ | H11 | 108.1° | 109.5° |
| CAQ | CAZ | H24 | 108.6° | 109.5° |
| CAQ | CAZ | H25 | 108.5° | 109.5° |
| CAZ | NBA | CBB | 122.2° | 120.0° |
| NBA | CAZ | H24 | 108.5° | 109.5° |
| NBA | CAZ | H25 | 108.5° | 109.5° |
| CAZ | NBA | H29 | 118.9° | 120.0° |
| NBA | CBB | CBD | 115.9° | 120.0° |
| NBA | CBB | OBC | 123.8° | 120.0° |
| CBB | NBA | H29 | 118.9° | 120.0° |
| CBD | CBB | OBC | 120.3° | 120.0° |
| CBB | CBD | H26 | 109.5° | 109.5° |
| CBB | CBD | H27 | 109.5° | 109.5° |
| CBB | CBD | H28 | 109.5° | 109.5° |
| H10 | CAQ | H11 | 109.5° | 109.5° |
| H12 | CAT | H13 | 109.4° | 109.5° |
| H12 | CAT | H14 | 109.5° | 109.4° |
| H13 | CAT | H14 | 109.5° | 109.5° |
| H15 | CAU | H16 | 109.5° | 109.4° |
| H15 | CAU | H17 | 109.5° | 109.5° |
| H16 | CAU | H17 | 109.5° | 109.4° |
| H18 | CAW | H19 | 109.5° | 109.5° |
| H18 | CAW | H20 | 109.5° | 109.4° |
| H19 | CAW | H20 | 109.4° | 109.4° |
| H21 | CAY | H22 | 109.4° | 109.4° |
| H21 | CAY | H23 | 109.5° | 109.5° |
| H22 | CAY | H23 | 109.5° | 109.5° |
| H24 | CAZ | H25 | 109.5° | 109.5° |
| H26 | CBD | H27 | 109.4° | 109.4° |
| H26 | CBD | H28 | 109.5° | 109.5° |
| H27 | CBD | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAW | OAV | CAO | CAM | 17.4° | 0.1° |
| CAW | OAV | CAO | CAP | 162.5° | 179.2° |
| OAV | CAW | H18 | H19 | 120.0° | 120.1° |
| OAV | CAW | H18 | H20 | 120.0° | 120.0° |
| OAV | CAW | H19 | H20 | 120.0° | 120.0° |
| OAV | CAO | CAM | CAP | 180.0° | 179.1° |
| OAV | CAO | CAM | CAL | 179.9° | 179.9° |
| OAV | CAO | CAP | CAK | 179.7° | 179.7° |
| OAV | CAO | CAM | H8 | 0.1° | 0.6° |
| OAV | CAO | CAP | H9 | 0.3° | 0.4° |
| CAO | OAV | CAW | H18 | 180.0° | 60.1° |
| CAO | OAV | CAW | H19 | 60.0° | 60.0° |
| CAO | OAV | CAW | H20 | 60.0° | 180.0° |
| CAO | CAM | CAL | H8 | 180.0° | 179.5° |
| CAM | CAO | CAP | CAK | 0.3° | 0.6° |
| CAO | CAM | CAL | CAN | 0.1° | 0.5° |
| CAO | CAM | CAL | H7 | 179.9° | 179.4° |
| CAM | CAO | CAP | H9 | 179.7° | 179.5° |
| CAP | CAO | CAM | CAL | 0.1° | 0.8° |
| CAO | CAP | CAK | H9 | 180.0° | 179.9° |
| CAO | CAP | CAK | CAN | 0.3° | 0.1° |
| CAO | CAP | CAK | CAI | 179.8° | 179.7° |
| CAP | CAO | CAM | H8 | 179.9° | 179.7° |
| CAM | CAL | CAN | H7 | 180.0° | 179.9° |
| CAM | CAL | CAN | CAK | 0.1° | 0.0° |
| CAM | CAL | CAN | OAX | 180.0° | 180.0° |
| CAP | CAK | CAN | CAL | 0.1° | 0.2° |
| CAP | CAK | CAN | CAI | 179.9° | 179.8° |
| CAP | CAK | CAN | OAX | 179.8° | 179.8° |
| CAP | CAK | CAI | CAH | 16.6° | 0.3° |
| CAP | CAK | CAI | H5 | 163.4° | 179.8° |
| CAL | CAN | CAK | OAX | 179.9° | 180.0° |
| CAL | CAN | CAK | CAI | 180.0° | 180.0° |
| CAL | CAN | OAX | CAY | 10.1° | 0.0° |
| CAN | CAL | CAM | H8 | 179.9° | 180.0° |
| CAU | OAS | CAD | CAB | 10.0° | 0.0° |
| CAU | OAS | CAD | CAF | 169.9° | 180.0° |
| OAS | CAU | H15 | H16 | 120.0° | 120.1° |
| OAS | CAU | H15 | H17 | 120.0° | 120.0° |
| OAS | CAU | H16 | H17 | 120.0° | 120.0° |
| CAN | CAK | CAI | CAH | 163.2° | 180.0° |
| CAK | CAN | OAX | CAY | 169.8° | 180.0° |
| CAN | CAK | CAI | H5 | 16.7° | 0.0° |
| CAK | CAN | CAL | H7 | 179.9° | 180.0° |
| CAN | CAK | CAP | H9 | 179.7° | 180.0° |
| CAI | CAK | CAN | OAX | 0.1° | 0.1° |
| CAK | CAI | CAH | H5 | 180.0° | 179.9° |
| CAK | CAI | CAH | CAG | 179.2° | 180.0° |
| CAK | CAI | CAH | H3 | 0.8° | 0.0° |
| CAI | CAK | CAP | H9 | 0.2° | 0.2° |
| OAS | CAD | CAF | OAR | 0.1° | 0.0° |
| OAS | CAD | CAB | CAF | 179.8° | 180.0° |
| OAS | CAD | CAB | CAA | 179.7° | 180.0° |
| OAS | CAD | CAF | CAE | 179.9° | 179.8° |
| OAS | CAD | CAB | H1 | 0.3° | 0.0° |
| CAD | OAS | CAU | H15 | 180.0° | 180.0° |
| CAD | OAS | CAU | H16 | 60.0° | 60.0° |
| CAD | OAS | CAU | H17 | 60.0° | 60.0° |
| OAX | CAN | CAL | H7 | 0.0° | 0.1° |
| CAN | OAX | CAY | H21 | 180.0° | 60.0° |
| CAN | OAX | CAY | H22 | 60.0° | 60.0° |
| CAN | OAX | CAY | H23 | 60.0° | 180.0° |
| CAI | CAH | CAG | H3 | 180.0° | 180.0° |
| CAI | CAH | CAG | CAA | 177.9° | 180.0° |
| CAI | CAH | CAG | OAJ | 2.9° | 0.0° |
| CAH | CAG | CAA | CAB | 48.5° | 5.5° |
| CAH | CAG | CAA | OAJ | 174.9° | 180.0° |
| CAH | CAG | CAA | CAC | 133.2° | 174.3° |
| CAG | CAH | CAI | H5 | 0.8° | 0.1° |
| CAT | OAR | CAF | CAD | 173.0° | 180.0° |
| CAT | OAR | CAF | CAE | 7.0° | 0.2° |
| OAR | CAT | H12 | H13 | 120.0° | 120.0° |
| OAR | CAT | H12 | H14 | 120.0° | 119.9° |
| OAR | CAT | H13 | H14 | 120.0° | 120.1° |
| OAR | CAF | CAD | CAB | 179.9° | 180.0° |
| OAR | CAF | CAD | CAE | 180.0° | 179.8° |
| OAR | CAF | CAE | CAC | 179.4° | 180.0° |
| OAR | CAF | CAE | H2 | 0.6° | 0.1° |
| CAF | OAR | CAT | H12 | 180.0° | 180.0° |
| CAF | OAR | CAT | H13 | 60.0° | 60.0° |
| CAF | OAR | CAT | H14 | 60.0° | 60.1° |
| CAD | CAB | CAA | H1 | 180.0° | 180.0° |
| CAB | CAD | CAF | CAE | 0.1° | 0.2° |
| CAD | CAB | CAA | CAG | 179.3° | 180.0° |
| CAD | CAB | CAA | CAC | 1.0° | 0.3° |
| CAF | CAD | CAB | CAA | 0.1° | 0.0° |
| CAD | CAF | CAE | CAC | 0.6° | 0.2° |
| CAF | CAD | CAB | H1 | 179.9° | 180.0° |
| CAD | CAF | CAE | H2 | 179.4° | 179.7° |
| CAB | CAA | CAG | CAC | 178.2° | 179.7° |
| CAB | CAA | CAC | CAE | 1.6° | 0.3° |
| CAB | CAA | CAG | OAJ | 126.3° | 174.5° |
| CAB | CAA | CAC | CAQ | 179.4° | 179.7° |
| CAF | CAE | CAC | CAA | 1.4° | 0.1° |
| CAF | CAE | CAC | H2 | 180.0° | 179.9° |
| CAF | CAE | CAC | CAQ | 179.4° | 180.0° |
| CAG | CAA | CAC | CAE | 179.8° | 180.0° |
| CAG | CAA | CAC | CAQ | 2.4° | 0.0° |
| CAG | CAA | CAB | H1 | 0.7° | 0.0° |
| CAA | CAG | CAH | H3 | 2.1° | 0.0° |
| CAA | CAC | CAE | CAQ | 178.0° | 180.0° |
| CAC | CAA | CAG | OAJ | 51.9° | 5.8° |
| CAA | CAC | CAQ | CAZ | 71.5° | 81.6° |
| CAC | CAA | CAB | H1 | 179.0° | 179.7° |
| CAA | CAC | CAE | H2 | 178.6° | 180.0° |
| CAA | CAC | CAQ | H10 | 49.3° | 158.4° |
| CAA | CAC | CAQ | H11 | 167.7° | 38.4° |
| CAE | CAC | CAQ | CAZ | 110.6° | 98.4° |
| CAE | CAC | CAQ | H10 | 128.6° | 21.6° |
| CAE | CAC | CAQ | H11 | 10.2° | 141.6° |
| OAJ | CAG | CAH | H3 | 177.1° | 180.0° |
| OAX | CAY | H21 | H22 | 120.0° | 119.9° |
| OAX | CAY | H21 | H23 | 120.0° | 120.0° |
| OAX | CAY | H22 | H23 | 120.0° | 120.0° |
| CAC | CAQ | CAZ | H10 | 120.8° | 120.0° |
| CAC | CAQ | CAZ | H11 | 120.8° | 120.0° |
| CAC | CAQ | CAZ | NBA | 60.5° | 180.0° |
| CAQ | CAC | CAE | H2 | 0.6° | 0.0° |
| CAC | CAQ | H10 | H11 | 117.5° | 120.0° |
| CAC | CAQ | CAZ | H24 | 60.0° | 60.0° |
| CAC | CAQ | CAZ | H25 | 179.0° | 60.0° |
| CAQ | CAZ | NBA | H24 | 120.6° | 120.0° |
| CAQ | CAZ | NBA | H25 | 120.5° | 120.0° |
| CAQ | CAZ | NBA | CBB | 155.6° | 180.0° |
| CAZ | CAQ | H10 | H11 | 117.6° | 120.0° |
| CAQ | CAZ | H24 | H25 | 118.3° | 120.0° |
| CAQ | CAZ | NBA | H29 | 24.4° | 0.0° |
| CAZ | NBA | CBB | H29 | 180.0° | 180.0° |
| CAZ | NBA | CBB | CBD | 1.9° | 180.0° |
| CAZ | NBA | CBB | OBC | 179.8° | 0.0° |
| NBA | CAZ | CAQ | H10 | 178.7° | 60.0° |
| NBA | CAZ | CAQ | H11 | 60.3° | 60.0° |
| NBA | CAZ | H24 | H25 | 118.3° | 120.0° |
| NBA | CBB | CBD | OBC | 178.4° | 180.0° |
| CBB | NBA | CAZ | H24 | 35.0° | 60.0° |
| CBB | NBA | CAZ | H25 | 83.9° | 60.0° |
| NBA | CBB | CBD | H26 | 178.4° | 90.0° |
| NBA | CBB | CBD | H27 | 58.4° | 29.9° |
| NBA | CBB | CBD | H28 | 61.6° | 150.0° |
| CBB | CBD | H26 | H27 | 120.0° | 120.0° |
| CBB | CBD | H26 | H28 | 120.0° | 120.0° |
| CBB | CBD | H27 | H28 | 120.0° | 120.0° |
| CBD | CBB | NBA | H29 | 178.1° | 0.0° |
| OBC | CBB | CBD | H26 | 0.0° | 90.0° |
| OBC | CBB | CBD | H27 | 120.0° | 150.1° |
| OBC | CBB | CBD | H28 | 120.0° | 30.0° |
| OBC | CBB | NBA | H29 | 0.2° | 180.0° |
| H3 | CAH | CAI | H5 | 179.2° | 179.9° |
| H7 | CAL | CAM | H8 | 0.1° | 0.0° |
| H10 | CAQ | CAZ | H24 | 60.7° | 180.0° |
| H10 | CAQ | CAZ | H25 | 58.2° | 60.0° |
| H11 | CAQ | CAZ | H24 | 179.2° | 60.0° |
| H11 | CAQ | CAZ | H25 | 60.3° | NaN° |
| H12 | CAT | H13 | H14 | 120.0° | 120.0° |
| H15 | CAU | H16 | H17 | 120.0° | 119.9° |
| H18 | CAW | H19 | H20 | 120.0° | 120.0° |
| H21 | CAY | H22 | H23 | 120.0° | 120.0° |
| H24 | CAZ | NBA | H29 | 144.9° | 120.0° |
| H25 | CAZ | NBA | H29 | 96.2° | 120.0° |
| H26 | CBD | H27 | H28 | 120.0° | 120.0° |
