4XJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| NAB | CAL | sing | 1.40Å | 1.35Å | |
| CAL | CAN | doub | 1.39Å | 1.41Å | Aromatic |
| CAE | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.41Å | Aromatic |
| CAN | CAJ | sing | 1.51Å | 1.42Å | |
| CAM | CAG | sing | 1.51Å | 1.41Å | |
| CAJ | NAO | sing | 1.47Å | 1.48Å | |
| CAG | CAI | sing | 1.53Å | 1.52Å | |
| CAI | NAO | sing | 1.47Å | 1.48Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| CAA | OAK | sing | 1.43Å | 1.43Å | |
| NAO | CAH | sing | 1.47Å | 1.50Å | |
| CAF | CAH | sing | 1.53Å | 1.55Å | |
| CAF | OAK | sing | 1.43Å | 1.44Å | |
| CAH | C1 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAD | H10 | sing | 1.08Å | 1.08Å | |
| NAB | H11 | sing | 0.97Å | 1.00Å | |
| NAB | H12 | sing | 0.97Å | 1.00Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| CAF | H19 | sing | 1.09Å | 1.10Å | |
| CAF | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAL | 116.3° | 119.8° |
| CAD | CAC | CAE | 122.4° | 119.9° |
| CAD | CAC | H9 | 118.8° | 120.0° |
| CAC | CAD | H10 | 121.9° | 120.1° |
| CAD | CAL | NAB | 119.9° | 119.9° |
| CAD | CAL | CAN | 122.7° | 120.2° |
| CAL | CAD | H10 | 121.9° | 120.1° |
| CAC | CAE | CAM | 120.4° | 120.5° |
| CAC | CAE | H8 | 119.8° | 119.8° |
| CAE | CAC | H9 | 118.8° | 120.0° |
| NAB | CAL | CAN | 117.3° | 119.9° |
| CAL | NAB | H11 | 109.5° | 120.0° |
| CAL | NAB | H12 | 109.4° | 120.0° |
| CAL | CAN | CAM | 119.2° | 119.7° |
| CAL | CAN | CAJ | 119.4° | 118.4° |
| CAE | CAM | CAN | 118.9° | 119.9° |
| CAE | CAM | CAG | 118.8° | 118.5° |
| CAM | CAE | H8 | 119.7° | 119.7° |
| CAM | CAN | CAJ | 121.3° | 121.9° |
| CAN | CAM | CAG | 122.2° | 121.7° |
| CAN | CAJ | NAO | 115.3° | 110.5° |
| CAN | CAJ | H13 | 108.0° | 109.3° |
| CAN | CAJ | H14 | 108.0° | 109.2° |
| CAM | CAG | CAI | 112.8° | 110.0° |
| CAM | CAG | H6 | 108.6° | 109.4° |
| CAM | CAG | H7 | 108.6° | 109.4° |
| CAJ | NAO | CAI | 109.9° | 110.2° |
| CAJ | NAO | CAH | 115.6° | 111.0° |
| NAO | CAJ | H13 | 108.0° | 109.3° |
| NAO | CAJ | H14 | 108.0° | 109.3° |
| CAG | CAI | NAO | 111.8° | 108.5° |
| CAG | CAI | H4 | 108.9° | 109.6° |
| CAG | CAI | H5 | 108.9° | 109.8° |
| CAI | CAG | H6 | 108.6° | 109.3° |
| CAI | CAG | H7 | 108.6° | 109.4° |
| CAI | NAO | CAH | 112.7° | 111.0° |
| NAO | CAI | H4 | 108.9° | 109.7° |
| NAO | CAI | H5 | 108.9° | 109.7° |
| C3 | O2 | C1 | 113.9° | 114.0° |
| O2 | C3 | H1 | 109.5° | 109.5° |
| O2 | C3 | H2 | 109.5° | 109.5° |
| O2 | C3 | H3 | 109.5° | 109.4° |
| O2 | C1 | CAH | 109.4° | 109.5° |
| O2 | C1 | H17 | 109.5° | 109.5° |
| O2 | C1 | H18 | 109.5° | 109.5° |
| CAA | OAK | CAF | 111.3° | 114.0° |
| OAK | CAA | H21 | 109.5° | 109.4° |
| OAK | CAA | H22 | 109.5° | 109.5° |
| OAK | CAA | H23 | 109.5° | 109.5° |
| NAO | CAH | CAF | 113.8° | 109.4° |
| NAO | CAH | C1 | 112.7° | 109.4° |
| NAO | CAH | H16 | 106.4° | 109.5° |
| CAH | CAF | OAK | 109.7° | 109.5° |
| CAF | CAH | C1 | 111.5° | 109.5° |
| CAF | CAH | H16 | 105.8° | 109.5° |
| CAH | CAF | H19 | 109.4° | 109.5° |
| CAH | CAF | H20 | 109.4° | 109.5° |
| OAK | CAF | H19 | 109.4° | 109.4° |
| OAK | CAF | H20 | 109.4° | 109.5° |
| C1 | CAH | H16 | 105.9° | 109.5° |
| CAH | C1 | H17 | 109.5° | 109.4° |
| CAH | C1 | H18 | 109.5° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| H1 | C3 | H3 | 109.4° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | CAI | H5 | 109.5° | 109.6° |
| H6 | CAG | H7 | 109.4° | 109.3° |
| H11 | NAB | H12 | 109.5° | 120.0° |
| H13 | CAJ | H14 | 109.5° | 109.2° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | CAF | H20 | 109.5° | 109.5° |
| H21 | CAA | H22 | 109.5° | 109.5° |
| H21 | CAA | H23 | 109.5° | 109.5° |
| H22 | CAA | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAL | H10 | 180.0° | 179.9° |
| CAD | CAC | CAE | H9 | 180.0° | 180.0° |
| CAC | CAD | CAL | NAB | 179.9° | 180.0° |
| CAC | CAD | CAL | CAN | 2.3° | 0.0° |
| CAD | CAC | CAE | CAM | 1.3° | 0.0° |
| CAD | CAC | CAE | H8 | 178.7° | 180.0° |
| CAL | CAD | CAC | CAE | 1.8° | 0.1° |
| CAD | CAL | NAB | CAN | 177.8° | 179.9° |
| CAD | CAL | CAN | CAM | 2.2° | 0.2° |
| CAD | CAL | CAN | CAJ | 179.3° | 179.5° |
| CAL | CAD | CAC | H9 | 178.2° | 179.9° |
| CAD | CAL | NAB | H11 | 180.0° | 0.0° |
| CAD | CAL | NAB | H12 | 60.0° | 180.0° |
| CAC | CAE | CAM | H8 | 180.0° | 180.0° |
| CAC | CAE | CAM | CAN | 1.1° | 0.2° |
| CAC | CAE | CAM | CAG | 179.7° | 179.8° |
| CAE | CAC | CAD | H10 | 178.2° | 179.8° |
| NAB | CAL | CAN | CAM | 179.9° | 179.8° |
| NAB | CAL | CAN | CAJ | 1.6° | 0.5° |
| NAB | CAL | CAD | H10 | 0.1° | 0.0° |
| CAL | NAB | H11 | H12 | 120.0° | 180.0° |
| CAL | CAN | CAM | CAE | 1.5° | 0.3° |
| CAL | CAN | CAM | CAJ | 178.5° | 179.7° |
| CAL | CAN | CAM | CAG | 180.0° | 179.7° |
| CAL | CAN | CAJ | NAO | 165.1° | 162.7° |
| CAN | CAL | CAD | H10 | 177.8° | 179.9° |
| CAN | CAL | NAB | H11 | 2.2° | 180.0° |
| CAN | CAL | NAB | H12 | 117.8° | 0.0° |
| CAL | CAN | CAJ | H13 | 44.3° | 42.4° |
| CAL | CAN | CAJ | H14 | 74.1° | 77.0° |
| CAE | CAM | CAN | CAG | 178.5° | 180.0° |
| CAE | CAM | CAN | CAJ | 180.0° | 179.4° |
| CAE | CAM | CAG | CAI | 165.8° | 163.0° |
| CAE | CAM | CAG | H6 | 45.3° | 76.9° |
| CAE | CAM | CAG | H7 | 73.7° | 42.8° |
| CAM | CAE | CAC | H9 | 178.7° | 179.9° |
| CAM | CAN | CAJ | NAO | 16.4° | 17.6° |
| CAN | CAM | CAG | CAI | 15.6° | 17.0° |
| CAN | CAM | CAG | H6 | 136.1° | 103.1° |
| CAN | CAM | CAG | H7 | 104.9° | 137.2° |
| CAN | CAM | CAE | H8 | 178.9° | 179.8° |
| CAM | CAN | CAJ | H13 | 137.3° | 137.9° |
| CAM | CAN | CAJ | H14 | 104.4° | 102.7° |
| CAJ | CAN | CAM | CAG | 1.5° | 0.6° |
| CAN | CAJ | NAO | H13 | 120.9° | 120.3° |
| CAN | CAJ | NAO | H14 | 120.8° | 120.3° |
| CAN | CAJ | NAO | CAI | 44.9° | 52.5° |
| CAN | CAJ | NAO | CAH | 173.9° | 175.9° |
| CAN | CAJ | H13 | H14 | 117.4° | 119.4° |
| CAM | CAG | CAI | H6 | 120.5° | 120.1° |
| CAM | CAG | CAI | H7 | 120.5° | 120.1° |
| CAM | CAG | CAI | NAO | 44.8° | 50.4° |
| CAM | CAG | CAI | H4 | 75.5° | 69.3° |
| CAM | CAG | CAI | H5 | 165.2° | 170.3° |
| CAM | CAG | H6 | H7 | 118.5° | 119.7° |
| CAG | CAM | CAE | H8 | 0.4° | 0.2° |
| CAJ | NAO | CAI | CAG | 59.3° | 71.2° |
| CAJ | NAO | CAI | CAH | 130.5° | 123.4° |
| CAJ | NAO | CAH | CAF | 78.1° | 50.4° |
| CAJ | NAO | CAH | C1 | 50.1° | 170.4° |
| CAJ | NAO | CAI | H4 | 61.0° | 48.5° |
| CAJ | NAO | CAI | H5 | 179.7° | 168.9° |
| NAO | CAJ | H13 | H14 | 117.3° | 119.5° |
| CAJ | NAO | CAH | H16 | 165.8° | 69.5° |
| CAG | CAI | NAO | H4 | 120.3° | 119.7° |
| CAG | CAI | NAO | H5 | 120.4° | 119.9° |
| CAG | CAI | NAO | CAH | 170.2° | 165.4° |
| CAG | CAI | H4 | H5 | 118.9° | 120.5° |
| CAI | CAG | H6 | H7 | 118.5° | 119.8° |
| CAI | NAO | CAH | CAF | 49.4° | 173.4° |
| CAI | NAO | CAH | C1 | 177.7° | 66.6° |
| NAO | CAI | H4 | H5 | 118.9° | 120.4° |
| NAO | CAI | CAG | H6 | 165.3° | 69.7° |
| NAO | CAI | CAG | H7 | 75.7° | 170.6° |
| CAI | NAO | CAJ | H13 | 165.8° | 172.8° |
| CAI | NAO | CAJ | H14 | 75.9° | 67.8° |
| CAI | NAO | CAH | H16 | 66.7° | 53.4° |
| C3 | O2 | C1 | CAH | 179.3° | 180.0° |
| O2 | C3 | H1 | H2 | 120.0° | 120.0° |
| O2 | C3 | H1 | H3 | 120.0° | 119.9° |
| O2 | C3 | H2 | H3 | 120.0° | 119.9° |
| C3 | O2 | C1 | H17 | 60.7° | 60.1° |
| C3 | O2 | C1 | H18 | 59.3° | 60.0° |
| O2 | C1 | CAH | NAO | 81.9° | 63.1° |
| O2 | C1 | CAH | CAF | 47.4° | 56.9° |
| O2 | C1 | CAH | H17 | 120.0° | 120.0° |
| O2 | C1 | CAH | H18 | 120.0° | 120.1° |
| C1 | O2 | C3 | H1 | 180.0° | 60.0° |
| C1 | O2 | C3 | H2 | 60.0° | 60.0° |
| C1 | O2 | C3 | H3 | 60.0° | 180.0° |
| O2 | C1 | CAH | H16 | 162.1° | 176.9° |
| O2 | C1 | H17 | H18 | 120.0° | 120.1° |
| CAA | OAK | CAF | CAH | 149.9° | 180.0° |
| CAA | OAK | CAF | H19 | 90.0° | 60.0° |
| CAA | OAK | CAF | H20 | 29.9° | 60.0° |
| OAK | CAA | H21 | H22 | 120.0° | 120.0° |
| OAK | CAA | H21 | H23 | 120.0° | 120.0° |
| OAK | CAA | H22 | H23 | 120.0° | 120.0° |
| NAO | CAH | CAF | C1 | 128.8° | 120.0° |
| NAO | CAH | CAF | H16 | 116.5° | 120.0° |
| NAO | CAH | CAF | OAK | 89.8° | 65.0° |
| NAO | CAH | C1 | H16 | 116.0° | 120.0° |
| CAH | NAO | CAI | H4 | 69.5° | 74.9° |
| CAH | NAO | CAI | H5 | 49.8° | 45.5° |
| CAH | NAO | CAJ | H13 | 65.3° | 63.8° |
| CAH | NAO | CAJ | H14 | 53.0° | 55.6° |
| NAO | CAH | C1 | H17 | 38.1° | 176.9° |
| NAO | CAH | C1 | H18 | 158.1° | 57.0° |
| NAO | CAH | CAF | H19 | 150.2° | 55.0° |
| NAO | CAH | CAF | H20 | 30.2° | 175.0° |
| CAH | CAF | OAK | H19 | 120.0° | 120.0° |
| CAH | CAF | OAK | H20 | 120.0° | 120.0° |
| CAF | CAH | C1 | H16 | 114.6° | 120.0° |
| CAF | CAH | C1 | H17 | 167.4° | 63.1° |
| CAF | CAH | C1 | H18 | 72.5° | 176.9° |
| CAH | CAF | H19 | H20 | 119.9° | 120.0° |
| OAK | CAF | CAH | C1 | 141.4° | 55.0° |
| OAK | CAF | CAH | H16 | 26.7° | 175.1° |
| OAK | CAF | H19 | H20 | 119.9° | 120.0° |
| CAF | OAK | CAA | H21 | 180.0° | 60.0° |
| CAF | OAK | CAA | H22 | 60.0° | 60.0° |
| CAF | OAK | CAA | H23 | 60.0° | 180.0° |
| CAH | C1 | H17 | H18 | 120.0° | 119.9° |
| C1 | CAH | CAF | H19 | 21.3° | 174.9° |
| C1 | CAH | CAF | H20 | 98.6° | 65.0° |
| H1 | C3 | H2 | H3 | 120.0° | 120.0° |
| H4 | CAI | CAG | H6 | 45.0° | 170.5° |
| H4 | CAI | CAG | H7 | 164.0° | 50.8° |
| H5 | CAI | CAG | H6 | 74.3° | 50.1° |
| H5 | CAI | CAG | H7 | 44.7° | 69.6° |
| H8 | CAE | CAC | H9 | 1.3° | 0.0° |
| H9 | CAC | CAD | H10 | 1.8° | 0.2° |
| H16 | CAH | C1 | H17 | 77.9° | 56.9° |
| H16 | CAH | C1 | H18 | 42.1° | 63.0° |
| H16 | CAH | CAF | H19 | 93.3° | 65.0° |
| H16 | CAH | CAF | H20 | 146.7° | 55.0° |
| H21 | CAA | H22 | H23 | 120.0° | 120.0° |
