4XG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| NAC | CAM | sing | 1.40Å | 1.34Å | |
| CAM | CAO | doub | 1.39Å | 1.41Å | Aromatic |
| CAF | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAO | CAL | sing | 1.51Å | 1.43Å | |
| CAN | CAH | sing | 1.51Å | 1.42Å | |
| CAL | NAQ | sing | 1.47Å | 1.49Å | |
| CAH | CAK | sing | 1.53Å | 1.53Å | |
| CAK | NAQ | sing | 1.47Å | 1.47Å | |
| NAQ | CAJ | sing | 1.47Å | 1.49Å | |
| CAJ | CAG | sing | 1.53Å | 1.54Å | |
| CAG | CAI | sing | 1.53Å | 1.55Å | |
| CAI | NAP | sing | 1.47Å | 1.50Å | |
| NAP | CAB | sing | 1.47Å | 1.48Å | |
| NAP | CAA | sing | 1.47Å | 1.47Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAD | H6 | sing | 1.08Å | 1.08Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| NAC | H8 | sing | 0.97Å | 1.00Å | |
| NAC | H9 | sing | 0.97Å | 1.00Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.09Å | 1.10Å | |
| CAI | H17 | sing | 1.09Å | 1.10Å | |
| CAI | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAB | H21 | sing | 1.09Å | 1.10Å | |
| CAB | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å | |
| CAA | H24 | sing | 1.09Å | 1.10Å | |
| CAA | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAE | CAM | 117.6° | 119.8° |
| CAE | CAD | CAF | 121.4° | 119.9° |
| CAE | CAD | H6 | 119.3° | 120.1° |
| CAD | CAE | H7 | 121.2° | 120.1° |
| CAE | CAM | NAC | 118.9° | 119.9° |
| CAE | CAM | CAO | 122.7° | 120.2° |
| CAM | CAE | H7 | 121.2° | 120.1° |
| CAD | CAF | CAN | 120.7° | 120.5° |
| CAD | CAF | H5 | 119.6° | 119.8° |
| CAF | CAD | H6 | 119.3° | 120.0° |
| NAC | CAM | CAO | 118.5° | 119.9° |
| CAM | NAC | H8 | 109.5° | 120.0° |
| CAM | NAC | H9 | 109.4° | 120.0° |
| CAM | CAO | CAN | 117.7° | 119.7° |
| CAM | CAO | CAL | 120.4° | 118.4° |
| CAF | CAN | CAO | 119.9° | 119.9° |
| CAF | CAN | CAH | 118.7° | 118.5° |
| CAN | CAF | H5 | 119.6° | 119.7° |
| CAN | CAO | CAL | 121.9° | 121.9° |
| CAO | CAN | CAH | 121.4° | 121.7° |
| CAO | CAL | NAQ | 116.7° | 110.5° |
| CAO | CAL | H10 | 107.6° | 109.3° |
| CAO | CAL | H11 | 107.7° | 109.3° |
| CAN | CAH | CAK | 111.4° | 110.0° |
| CAN | CAH | H3 | 109.0° | 109.4° |
| CAN | CAH | H4 | 109.0° | 109.3° |
| CAL | NAQ | CAK | 110.4° | 110.2° |
| CAL | NAQ | CAJ | 112.7° | 111.0° |
| NAQ | CAL | H10 | 107.6° | 109.2° |
| NAQ | CAL | H11 | 107.6° | 109.2° |
| CAH | CAK | NAQ | 111.6° | 108.5° |
| CAH | CAK | H1 | 108.9° | 109.6° |
| CAH | CAK | H2 | 108.9° | 109.8° |
| CAK | CAH | H3 | 109.0° | 109.4° |
| CAK | CAH | H4 | 109.0° | 109.4° |
| CAK | NAQ | CAJ | 107.3° | 111.0° |
| NAQ | CAK | H1 | 109.0° | 109.6° |
| NAQ | CAK | H2 | 108.9° | 109.6° |
| NAQ | CAJ | CAG | 113.1° | 109.5° |
| NAQ | CAJ | H13 | 108.5° | 109.5° |
| NAQ | CAJ | H14 | 108.5° | 109.5° |
| CAJ | CAG | CAI | 113.8° | 109.5° |
| CAG | CAJ | H13 | 108.6° | 109.5° |
| CAG | CAJ | H14 | 108.6° | 109.4° |
| CAJ | CAG | H15 | 108.4° | 109.5° |
| CAJ | CAG | H16 | 108.4° | 109.5° |
| CAG | CAI | NAP | 115.8° | 109.5° |
| CAI | CAG | H15 | 108.4° | 109.4° |
| CAI | CAG | H16 | 108.4° | 109.4° |
| CAG | CAI | H17 | 107.9° | 109.5° |
| CAG | CAI | H18 | 107.9° | 109.5° |
| CAI | NAP | CAB | 118.0° | 111.0° |
| CAI | NAP | CAA | 111.5° | 111.0° |
| NAP | CAI | H17 | 107.9° | 109.5° |
| NAP | CAI | H18 | 107.9° | 109.4° |
| CAB | NAP | CAA | 110.0° | 111.0° |
| NAP | CAB | H20 | 109.5° | 109.5° |
| NAP | CAB | H21 | 109.5° | 109.5° |
| NAP | CAB | H22 | 109.5° | 109.5° |
| NAP | CAA | H23 | 109.5° | 109.5° |
| NAP | CAA | H24 | 109.5° | 109.4° |
| NAP | CAA | H25 | 109.5° | 109.5° |
| H1 | CAK | H2 | 109.5° | 109.6° |
| H3 | CAH | H4 | 109.5° | 109.4° |
| H8 | NAC | H9 | 109.5° | 120.0° |
| H10 | CAL | H11 | 109.5° | 109.2° |
| H13 | CAJ | H14 | 109.5° | 109.5° |
| H15 | CAG | H16 | 109.5° | 109.5° |
| H17 | CAI | H18 | 109.5° | 109.4° |
| H20 | CAB | H21 | 109.4° | 109.5° |
| H20 | CAB | H22 | 109.5° | 109.5° |
| H21 | CAB | H22 | 109.5° | 109.4° |
| H23 | CAA | H24 | 109.5° | 109.5° |
| H23 | CAA | H25 | 109.5° | 109.5° |
| H24 | CAA | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAE | CAM | H7 | 180.0° | 180.0° |
| CAE | CAD | CAF | H6 | 180.0° | 180.0° |
| CAD | CAE | CAM | NAC | 179.7° | 180.0° |
| CAD | CAE | CAM | CAO | 1.4° | 0.0° |
| CAE | CAD | CAF | CAN | 1.6° | 0.0° |
| CAE | CAD | CAF | H5 | 178.4° | 180.0° |
| CAM | CAE | CAD | CAF | 1.5° | 0.1° |
| CAE | CAM | NAC | CAO | 178.9° | 180.0° |
| CAE | CAM | CAO | CAN | 1.3° | 0.2° |
| CAE | CAM | CAO | CAL | 179.5° | 179.5° |
| CAM | CAE | CAD | H6 | 178.5° | 179.9° |
| CAE | CAM | NAC | H8 | 180.0° | 0.1° |
| CAE | CAM | NAC | H9 | 60.0° | 180.0° |
| CAD | CAF | CAN | H5 | 180.0° | 180.0° |
| CAD | CAF | CAN | CAO | 1.4° | 0.2° |
| CAD | CAF | CAN | CAH | 179.6° | 179.8° |
| CAF | CAD | CAE | H7 | 178.5° | 179.9° |
| NAC | CAM | CAO | CAN | 179.8° | 179.8° |
| NAC | CAM | CAO | CAL | 0.6° | 0.5° |
| NAC | CAM | CAE | H7 | 0.3° | 0.0° |
| CAM | NAC | H8 | H9 | 120.0° | 179.9° |
| CAM | CAO | CAN | CAF | 1.2° | 0.3° |
| CAM | CAO | CAN | CAL | 179.2° | 179.7° |
| CAM | CAO | CAN | CAH | 179.4° | 179.7° |
| CAM | CAO | CAL | NAQ | 174.2° | 162.7° |
| CAO | CAM | CAE | H7 | 178.6° | 180.0° |
| CAO | CAM | NAC | H8 | 1.1° | 180.0° |
| CAO | CAM | NAC | H9 | 118.9° | 0.0° |
| CAM | CAO | CAL | H10 | 53.1° | 42.4° |
| CAM | CAO | CAL | H11 | 64.8° | 77.1° |
| CAF | CAN | CAO | CAH | 178.1° | 180.0° |
| CAF | CAN | CAO | CAL | 179.6° | 179.4° |
| CAF | CAN | CAH | CAK | 158.0° | 163.0° |
| CAF | CAN | CAH | H3 | 37.7° | 76.9° |
| CAF | CAN | CAH | H4 | 81.8° | 42.9° |
| CAN | CAF | CAD | H6 | 178.4° | 180.0° |
| CAN | CAO | CAL | NAQ | 6.6° | 17.6° |
| CAO | CAN | CAH | CAK | 23.9° | 17.0° |
| CAO | CAN | CAH | H3 | 144.2° | 103.1° |
| CAO | CAN | CAH | H4 | 96.4° | 137.1° |
| CAO | CAN | CAF | H5 | 178.6° | 179.8° |
| CAN | CAO | CAL | H10 | 127.7° | 137.8° |
| CAN | CAO | CAL | H11 | 114.4° | 102.7° |
| CAL | CAO | CAN | CAH | 1.4° | 0.6° |
| CAO | CAL | NAQ | H10 | 121.0° | 120.3° |
| CAO | CAL | NAQ | H11 | 121.1° | 120.3° |
| CAO | CAL | NAQ | CAK | 34.9° | 52.5° |
| CAO | CAL | NAQ | CAJ | 154.9° | 175.9° |
| CAO | CAL | H10 | H11 | 116.7° | 119.5° |
| CAN | CAH | CAK | H3 | 120.3° | 120.1° |
| CAN | CAH | CAK | H4 | 120.3° | 120.1° |
| CAN | CAH | CAK | NAQ | 52.8° | 50.4° |
| CAN | CAH | CAK | H1 | 67.6° | 69.3° |
| CAN | CAH | CAK | H2 | 173.1° | 170.2° |
| CAN | CAH | H3 | H4 | 119.1° | 119.7° |
| CAH | CAN | CAF | H5 | 0.4° | 0.2° |
| CAL | NAQ | CAK | CAH | 57.9° | 71.2° |
| CAL | NAQ | CAK | CAJ | 123.1° | 123.5° |
| CAL | NAQ | CAJ | CAG | 136.8° | 171.0° |
| CAL | NAQ | CAK | H1 | 62.4° | 48.5° |
| CAL | NAQ | CAK | H2 | 178.2° | 168.9° |
| NAQ | CAL | H10 | H11 | 116.7° | 119.4° |
| CAL | NAQ | CAJ | H13 | 16.2° | 51.0° |
| CAL | NAQ | CAJ | H14 | 102.7° | 69.1° |
| CAH | CAK | NAQ | H1 | 120.3° | 119.7° |
| CAH | CAK | NAQ | H2 | 120.3° | 119.9° |
| CAH | CAK | NAQ | CAJ | 179.0° | 165.4° |
| CAH | CAK | H1 | H2 | 119.0° | 120.6° |
| CAK | CAH | H3 | H4 | 119.1° | 119.8° |
| CAK | NAQ | CAJ | CAG | 101.5° | 66.0° |
| NAQ | CAK | H1 | H2 | 119.0° | 120.4° |
| NAQ | CAK | CAH | H3 | 173.0° | 69.7° |
| NAQ | CAK | CAH | H4 | 67.5° | 170.5° |
| CAK | NAQ | CAL | H10 | 155.9° | 172.8° |
| CAK | NAQ | CAL | H11 | 86.1° | 67.8° |
| CAK | NAQ | CAJ | H13 | 137.9° | 174.0° |
| CAK | NAQ | CAJ | H14 | 19.0° | 53.9° |
| NAQ | CAJ | CAG | H13 | 120.5° | 120.0° |
| NAQ | CAJ | CAG | H14 | 120.5° | 120.0° |
| NAQ | CAJ | CAG | CAI | 97.2° | 180.0° |
| CAJ | NAQ | CAK | H1 | 60.7° | 74.9° |
| CAJ | NAQ | CAK | H2 | 58.7° | 45.4° |
| CAJ | NAQ | CAL | H10 | 84.1° | 63.8° |
| CAJ | NAQ | CAL | H11 | 33.8° | 55.6° |
| NAQ | CAJ | H13 | H14 | 118.3° | 120.0° |
| NAQ | CAJ | CAG | H15 | 23.4° | 60.0° |
| NAQ | CAJ | CAG | H16 | 142.1° | 60.0° |
| CAJ | CAG | CAI | H15 | 120.7° | 120.0° |
| CAJ | CAG | CAI | H16 | 120.7° | 120.0° |
| CAJ | CAG | CAI | NAP | 117.9° | 180.0° |
| CAG | CAJ | H13 | H14 | 118.3° | 119.9° |
| CAJ | CAG | H15 | H16 | 118.0° | 120.0° |
| CAJ | CAG | CAI | H17 | 121.1° | 60.0° |
| CAJ | CAG | CAI | H18 | 3.0° | 60.0° |
| CAG | CAI | NAP | H17 | 120.9° | 120.0° |
| CAG | CAI | NAP | H18 | 120.9° | 120.1° |
| CAG | CAI | NAP | CAB | 3.2° | 170.0° |
| CAG | CAI | NAP | CAA | 132.0° | 66.0° |
| CAI | CAG | CAJ | H13 | 142.2° | 60.0° |
| CAI | CAG | CAJ | H14 | 23.3° | 60.0° |
| CAI | CAG | H15 | H16 | 118.0° | 119.9° |
| CAG | CAI | H17 | H18 | 117.1° | 120.0° |
| CAI | NAP | CAB | CAA | 129.4° | 124.0° |
| NAP | CAI | CAG | H15 | 2.7° | 60.0° |
| NAP | CAI | CAG | H16 | 121.4° | 60.0° |
| NAP | CAI | H17 | H18 | 117.1° | 119.9° |
| CAI | NAP | CAB | H20 | 180.0° | 60.0° |
| CAI | NAP | CAB | H21 | 60.0° | 180.0° |
| CAI | NAP | CAB | H22 | 60.0° | 60.0° |
| CAI | NAP | CAA | H23 | 180.0° | 60.0° |
| CAI | NAP | CAA | H24 | 60.0° | 180.0° |
| CAI | NAP | CAA | H25 | 60.0° | 60.0° |
| CAB | NAP | CAI | H17 | 117.7° | 49.9° |
| CAB | NAP | CAI | H18 | 124.1° | 69.9° |
| NAP | CAB | H20 | H21 | 120.0° | 120.0° |
| NAP | CAB | H20 | H22 | 120.0° | 120.0° |
| NAP | CAB | H21 | H22 | 120.0° | 120.0° |
| CAB | NAP | CAA | H23 | 47.2° | 176.0° |
| CAB | NAP | CAA | H24 | 72.9° | 56.0° |
| CAB | NAP | CAA | H25 | 167.2° | 64.0° |
| CAA | NAP | CAI | H17 | 11.0° | 173.9° |
| CAA | NAP | CAI | H18 | 107.1° | 54.0° |
| CAA | NAP | CAB | H20 | 50.6° | 63.9° |
| CAA | NAP | CAB | H21 | 170.6° | 56.0° |
| CAA | NAP | CAB | H22 | 69.4° | 176.0° |
| NAP | CAA | H23 | H24 | 120.0° | 120.0° |
| NAP | CAA | H23 | H25 | 120.0° | 120.0° |
| NAP | CAA | H24 | H25 | 120.0° | 120.0° |
| H1 | CAK | CAH | H3 | 52.7° | 170.6° |
| H1 | CAK | CAH | H4 | 172.1° | 50.8° |
| H2 | CAK | CAH | H3 | 66.6° | 50.1° |
| H2 | CAK | CAH | H4 | 52.8° | 69.7° |
| H5 | CAF | CAD | H6 | 1.6° | 0.1° |
| H6 | CAD | CAE | H7 | 1.5° | 0.1° |
| H13 | CAJ | CAG | H15 | 97.1° | 180.0° |
| H13 | CAJ | CAG | H16 | 21.6° | 60.0° |
| H14 | CAJ | CAG | H15 | 144.0° | 60.0° |
| H14 | CAJ | CAG | H16 | 97.3° | 180.0° |
| H15 | CAG | CAI | H17 | 118.2° | 180.0° |
| H15 | CAG | CAI | H18 | 123.6° | 60.1° |
| H16 | CAG | CAI | H17 | 0.5° | 60.0° |
| H16 | CAG | CAI | H18 | 117.7° | 180.0° |
| H20 | CAB | H21 | H22 | 120.0° | 120.0° |
| H23 | CAA | H24 | H25 | 120.0° | 120.0° |
