4XK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| NAA | CAQ | sing | 1.40Å | 1.36Å | |
| CAB | CAD | sing | 1.38Å | 1.41Å | Aromatic |
| CAQ | CAS | doub | 1.39Å | 1.41Å | Aromatic |
| CAD | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.42Å | Aromatic |
| CAS | CAI | sing | 1.51Å | 1.41Å | |
| CAR | CAN | sing | 1.51Å | 1.43Å | |
| CAI | CAM | sing | 1.53Å | 1.56Å | |
| CAN | NAU | sing | 1.47Å | 1.48Å | |
| CAM | NAU | sing | 1.47Å | 1.47Å | |
| NAU | CAL | sing | 1.47Å | 1.48Å | |
| CAL | CAE | sing | 1.53Å | 1.53Å | |
| CAE | CAF | sing | 1.53Å | 1.54Å | |
| OAP | CAF | sing | 1.43Å | 1.44Å | |
| OAP | CAT | sing | 1.43Å | 1.46Å | |
| CAK | CAT | sing | 1.53Å | 1.54Å | |
| CAK | CAH | sing | 1.53Å | 1.55Å | |
| CAT | CAJ | sing | 1.53Å | 1.55Å | |
| CAH | OAO | sing | 1.43Å | 1.46Å | |
| CAJ | CAG | sing | 1.53Å | 1.53Å | |
| OAO | CAG | sing | 1.43Å | 1.45Å | |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAI | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| NAA | H5 | sing | 0.97Å | 1.00Å | |
| NAA | H6 | sing | 0.97Å | 1.00Å | |
| CAC | H7 | sing | 1.08Å | 1.08Å | |
| CAB | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAE | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.09Å | 1.10Å | |
| CAF | H17 | sing | 1.09Å | 1.10Å | |
| CAF | H18 | sing | 1.09Å | 1.10Å | |
| CAT | H19 | sing | 1.09Å | 1.10Å | |
| CAJ | H20 | sing | 1.09Å | 1.10Å | |
| CAJ | H21 | sing | 1.09Å | 1.10Å | |
| CAG | H22 | sing | 1.09Å | 1.10Å | |
| CAG | H23 | sing | 1.09Å | 1.10Å | |
| CAH | H24 | sing | 1.09Å | 1.10Å | |
| CAH | H25 | sing | 1.09Å | 1.10Å | |
| CAK | H26 | sing | 1.09Å | 1.10Å | |
| CAK | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAQ | 119.5° | 119.7° |
| CAC | CAB | CAD | 120.3° | 120.0° |
| CAB | CAC | H7 | 120.3° | 120.1° |
| CAC | CAB | H8 | 119.8° | 120.0° |
| CAC | CAQ | NAA | 120.0° | 119.9° |
| CAC | CAQ | CAS | 121.1° | 120.2° |
| CAQ | CAC | H7 | 120.3° | 120.1° |
| NAA | CAQ | CAS | 118.8° | 119.9° |
| CAQ | NAA | H5 | 109.5° | 120.0° |
| CAQ | NAA | H6 | 109.5° | 120.0° |
| CAB | CAD | CAR | 119.9° | 120.6° |
| CAD | CAB | H8 | 119.9° | 120.1° |
| CAB | CAD | H9 | 120.0° | 119.7° |
| CAQ | CAS | CAR | 118.5° | 119.8° |
| CAQ | CAS | CAI | 120.7° | 118.5° |
| CAD | CAR | CAS | 120.6° | 119.7° |
| CAD | CAR | CAN | 116.7° | 118.5° |
| CAR | CAD | H9 | 120.1° | 119.7° |
| CAR | CAS | CAI | 120.8° | 121.7° |
| CAS | CAR | CAN | 122.7° | 121.8° |
| CAS | CAI | CAM | 112.7° | 110.0° |
| CAS | CAI | H3 | 108.7° | 109.4° |
| CAS | CAI | H4 | 108.7° | 109.3° |
| CAR | CAN | NAU | 113.3° | 110.5° |
| CAR | CAN | H10 | 108.5° | 109.3° |
| CAR | CAN | H11 | 108.5° | 109.3° |
| CAI | CAM | NAU | 109.9° | 108.5° |
| CAI | CAM | H1 | 109.4° | 109.7° |
| CAI | CAM | H2 | 109.3° | 109.8° |
| CAM | CAI | H3 | 108.6° | 109.4° |
| CAM | CAI | H4 | 108.7° | 109.4° |
| CAN | NAU | CAM | 108.7° | 110.3° |
| CAN | NAU | CAL | 114.1° | 111.0° |
| NAU | CAN | H10 | 108.5° | 109.3° |
| NAU | CAN | H11 | 108.5° | 109.3° |
| CAM | NAU | CAL | 111.8° | 111.0° |
| NAU | CAM | H1 | 109.3° | 109.7° |
| NAU | CAM | H2 | 109.4° | 109.6° |
| NAU | CAL | CAE | 113.3° | 109.4° |
| NAU | CAL | H13 | 108.5° | 109.4° |
| NAU | CAL | H14 | 108.5° | 109.5° |
| CAL | CAE | CAF | 110.4° | 109.5° |
| CAE | CAL | H13 | 108.5° | 109.5° |
| CAE | CAL | H14 | 108.5° | 109.5° |
| CAL | CAE | H15 | 109.2° | 109.5° |
| CAL | CAE | H16 | 109.2° | 109.5° |
| CAE | CAF | OAP | 110.9° | 109.5° |
| CAF | CAE | H15 | 109.2° | 109.5° |
| CAF | CAE | H16 | 109.2° | 109.5° |
| CAE | CAF | H17 | 109.1° | 109.5° |
| CAE | CAF | H18 | 109.1° | 109.5° |
| CAF | OAP | CAT | 108.2° | 114.0° |
| OAP | CAF | H17 | 109.1° | 109.4° |
| OAP | CAF | H18 | 109.1° | 109.5° |
| OAP | CAT | CAK | 111.4° | 109.6° |
| OAP | CAT | CAJ | 111.6° | 109.5° |
| OAP | CAT | H19 | 108.8° | 109.5° |
| CAT | CAK | CAH | 109.4° | 109.2° |
| CAK | CAT | CAJ | 109.5° | 109.0° |
| CAK | CAT | H19 | 107.8° | 109.6° |
| CAT | CAK | H26 | 109.5° | 109.5° |
| CAT | CAK | H27 | 109.5° | 109.6° |
| CAK | CAH | OAO | 110.6° | 109.4° |
| CAK | CAH | H24 | 109.2° | 109.5° |
| CAK | CAH | H25 | 109.2° | 109.5° |
| CAH | CAK | H26 | 109.5° | 109.5° |
| CAH | CAK | H27 | 109.5° | 109.5° |
| CAT | CAJ | CAG | 107.8° | 109.1° |
| CAJ | CAT | H19 | 107.7° | 109.6° |
| CAT | CAJ | H20 | 109.9° | 109.5° |
| CAT | CAJ | H21 | 109.9° | 109.5° |
| CAH | OAO | CAG | 116.5° | 114.1° |
| OAO | CAH | H24 | 109.2° | 109.5° |
| OAO | CAH | H25 | 109.2° | 109.5° |
| CAJ | CAG | OAO | 109.4° | 109.4° |
| CAG | CAJ | H20 | 109.9° | 109.6° |
| CAG | CAJ | H21 | 109.9° | 109.6° |
| CAJ | CAG | H22 | 109.5° | 109.4° |
| CAJ | CAG | H23 | 109.5° | 109.5° |
| OAO | CAG | H22 | 109.5° | 109.5° |
| OAO | CAG | H23 | 109.5° | 109.5° |
| H1 | CAM | H2 | 109.5° | 109.6° |
| H3 | CAI | H4 | 109.5° | 109.3° |
| H5 | NAA | H6 | 109.5° | 120.0° |
| H10 | CAN | H11 | 109.5° | 109.2° |
| H13 | CAL | H14 | 109.5° | 109.5° |
| H15 | CAE | H16 | 109.5° | 109.5° |
| H17 | CAF | H18 | 109.4° | 109.4° |
| H20 | CAJ | H21 | 109.5° | 109.6° |
| H22 | CAG | H23 | 109.5° | 109.5° |
| H24 | CAH | H25 | 109.4° | 109.4° |
| H26 | CAK | H27 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAQ | H7 | 180.0° | 180.0° |
| CAB | CAC | CAQ | NAA | 179.5° | 180.0° |
| CAC | CAB | CAD | H8 | 180.0° | 180.0° |
| CAB | CAC | CAQ | CAS | 2.4° | 0.0° |
| CAC | CAB | CAD | CAR | 1.6° | 0.0° |
| CAC | CAB | CAD | H9 | 178.4° | 180.0° |
| CAC | CAQ | NAA | CAS | 177.2° | 180.0° |
| CAQ | CAC | CAB | CAD | 2.3° | 0.1° |
| CAC | CAQ | CAS | CAR | 1.8° | 0.2° |
| CAC | CAQ | CAS | CAI | 178.3° | 179.7° |
| CAC | CAQ | NAA | H5 | 180.0° | 180.0° |
| CAC | CAQ | NAA | H6 | 60.0° | 0.1° |
| CAQ | CAC | CAB | H8 | 177.7° | 179.9° |
| NAA | CAQ | CAS | CAR | 178.9° | 179.8° |
| NAA | CAQ | CAS | CAI | 1.1° | 0.2° |
| CAQ | NAA | H5 | H6 | 120.0° | 179.9° |
| NAA | CAQ | CAC | H7 | 0.5° | 0.0° |
| CAB | CAD | CAR | H9 | 180.0° | 180.0° |
| CAB | CAD | CAR | CAS | 0.9° | 0.2° |
| CAB | CAD | CAR | CAN | 179.7° | 179.6° |
| CAD | CAB | CAC | H7 | 177.7° | 179.9° |
| CAQ | CAS | CAR | CAD | 1.0° | 0.3° |
| CAQ | CAS | CAR | CAI | 180.0° | 179.9° |
| CAQ | CAS | CAR | CAN | 179.8° | 179.5° |
| CAQ | CAS | CAI | CAM | 165.9° | 163.1° |
| CAQ | CAS | CAI | H3 | 73.7° | 42.9° |
| CAQ | CAS | CAI | H4 | 45.4° | 76.8° |
| CAS | CAQ | NAA | H5 | 2.9° | 0.1° |
| CAS | CAQ | NAA | H6 | 117.2° | 180.0° |
| CAS | CAQ | CAC | H7 | 177.6° | 180.0° |
| CAD | CAR | CAS | CAN | 178.7° | 179.7° |
| CAD | CAR | CAS | CAI | 179.0° | 179.6° |
| CAD | CAR | CAN | NAU | 161.1° | 162.6° |
| CAR | CAD | CAB | H8 | 178.5° | 180.0° |
| CAD | CAR | CAN | H10 | 78.3° | 77.1° |
| CAD | CAR | CAN | H11 | 40.5° | 42.3° |
| CAR | CAS | CAI | CAM | 14.1° | 17.0° |
| CAS | CAR | CAN | NAU | 17.7° | 17.7° |
| CAR | CAS | CAI | H3 | 106.4° | 137.2° |
| CAR | CAS | CAI | H4 | 134.6° | 103.1° |
| CAS | CAR | CAD | H9 | 179.1° | 179.8° |
| CAS | CAR | CAN | H10 | 102.9° | 102.6° |
| CAS | CAR | CAN | H11 | 138.2° | 138.0° |
| CAI | CAS | CAR | CAN | 0.3° | 0.6° |
| CAS | CAI | CAM | H3 | 120.5° | 120.2° |
| CAS | CAI | CAM | H4 | 120.5° | 120.0° |
| CAS | CAI | CAM | NAU | 46.8° | 50.4° |
| CAS | CAI | CAM | H1 | 166.9° | 170.1° |
| CAS | CAI | CAM | H2 | 73.3° | 69.4° |
| CAS | CAI | H3 | H4 | 118.5° | 119.7° |
| CAR | CAN | NAU | H10 | 120.6° | 120.3° |
| CAR | CAN | NAU | H11 | 120.6° | 120.3° |
| CAR | CAN | NAU | CAM | 49.9° | 52.6° |
| CAR | CAN | NAU | CAL | 175.5° | 175.9° |
| CAN | CAR | CAD | H9 | 0.3° | 0.4° |
| CAR | CAN | H10 | H11 | 118.2° | 119.5° |
| CAI | CAM | NAU | CAN | 64.6° | 71.2° |
| CAI | CAM | NAU | H1 | 120.1° | 119.8° |
| CAI | CAM | NAU | H2 | 120.1° | 119.9° |
| CAI | CAM | NAU | CAL | 168.5° | 165.4° |
| CAI | CAM | H1 | H2 | 119.8° | 120.6° |
| CAM | CAI | H3 | H4 | 118.5° | 119.8° |
| CAN | NAU | CAM | CAL | 126.9° | 123.4° |
| CAN | NAU | CAL | CAE | 66.1° | 67.0° |
| CAN | NAU | CAM | H1 | 175.3° | 169.0° |
| CAN | NAU | CAM | H2 | 55.4° | 48.7° |
| NAU | CAN | H10 | H11 | 118.3° | 119.5° |
| CAN | NAU | CAL | H13 | 173.3° | 173.0° |
| CAN | NAU | CAL | H14 | 54.5° | 53.0° |
| CAM | NAU | CAL | CAE | 170.0° | 170.0° |
| NAU | CAM | H1 | H2 | 119.8° | 120.4° |
| NAU | CAM | CAI | H3 | 73.6° | 170.6° |
| NAU | CAM | CAI | H4 | 167.3° | 69.7° |
| CAM | NAU | CAN | H10 | 70.6° | 67.8° |
| CAM | NAU | CAN | H11 | 170.5° | 172.8° |
| CAM | NAU | CAL | H13 | 49.5° | 50.0° |
| CAM | NAU | CAL | H14 | 69.4° | 70.0° |
| NAU | CAL | CAE | H13 | 120.6° | 119.9° |
| NAU | CAL | CAE | H14 | 120.6° | 120.0° |
| NAU | CAL | CAE | CAF | 167.6° | 180.0° |
| CAL | NAU | CAM | H1 | 48.4° | 45.6° |
| CAL | NAU | CAM | H2 | 71.5° | 74.7° |
| CAL | NAU | CAN | H10 | 54.9° | 55.6° |
| CAL | NAU | CAN | H11 | 63.9° | 63.8° |
| NAU | CAL | H13 | H14 | 118.2° | 120.0° |
| NAU | CAL | CAE | H15 | 72.3° | 60.0° |
| NAU | CAL | CAE | H16 | 47.5° | 60.0° |
| CAL | CAE | CAF | H15 | 120.2° | 120.0° |
| CAL | CAE | CAF | H16 | 120.2° | 120.1° |
| CAL | CAE | CAF | OAP | 19.1° | 180.0° |
| CAE | CAL | H13 | H14 | 118.3° | 120.1° |
| CAL | CAE | H15 | H16 | 119.6° | 120.1° |
| CAL | CAE | CAF | H17 | 139.3° | 60.0° |
| CAL | CAE | CAF | H18 | 101.2° | 59.9° |
| CAE | CAF | OAP | H17 | 120.2° | 120.0° |
| CAE | CAF | OAP | H18 | 120.2° | 120.1° |
| CAE | CAF | OAP | CAT | 117.7° | 180.0° |
| CAF | CAE | CAL | H13 | 47.0° | 60.1° |
| CAF | CAE | CAL | H14 | 71.8° | 60.0° |
| CAF | CAE | H15 | H16 | 119.5° | 120.0° |
| CAE | CAF | H17 | H18 | 119.3° | 120.0° |
| CAF | OAP | CAT | CAK | 161.4° | 90.4° |
| CAF | OAP | CAT | CAJ | 75.9° | 150.0° |
| OAP | CAF | CAE | H15 | 101.1° | 60.1° |
| OAP | CAF | CAE | H16 | 139.2° | 59.9° |
| OAP | CAF | H17 | H18 | 119.4° | 120.0° |
| CAF | OAP | CAT | H19 | 42.8° | 29.9° |
| OAP | CAT | CAK | CAJ | 123.9° | 119.9° |
| OAP | CAT | CAK | H19 | 119.2° | 120.2° |
| OAP | CAT | CAK | CAH | 178.4° | 176.9° |
| OAP | CAT | CAJ | H19 | 119.3° | 120.2° |
| OAP | CAT | CAJ | CAG | 174.8° | 176.9° |
| CAT | OAP | CAF | H17 | 122.1° | 60.0° |
| CAT | OAP | CAF | H18 | 2.5° | 59.9° |
| OAP | CAT | CAJ | H20 | 65.4° | 56.9° |
| OAP | CAT | CAJ | H21 | 55.1° | 63.2° |
| OAP | CAT | CAK | H26 | 58.4° | 63.3° |
| OAP | CAT | CAK | H27 | 61.6° | 56.9° |
| CAT | CAK | CAH | H26 | 120.0° | 119.9° |
| CAT | CAK | CAH | H27 | 120.0° | 120.0° |
| CAK | CAT | CAJ | H19 | 116.9° | 120.0° |
| CAT | CAK | CAH | OAO | 52.0° | 57.6° |
| CAK | CAT | CAJ | CAG | 61.4° | 57.0° |
| CAK | CAT | CAJ | H20 | 58.4° | 62.9° |
| CAK | CAT | CAJ | H21 | 178.9° | 176.9° |
| CAT | CAK | CAH | H24 | 68.1° | 177.6° |
| CAT | CAK | CAH | H25 | 172.2° | 62.4° |
| CAT | CAK | H26 | H27 | 120.0° | 120.2° |
| CAH | CAK | CAT | CAJ | 57.7° | 57.0° |
| CAK | CAH | OAO | H24 | 120.2° | 120.0° |
| CAK | CAH | OAO | H25 | 120.2° | 120.0° |
| CAK | CAH | OAO | CAG | 54.2° | 61.2° |
| CAH | CAK | CAT | H19 | 59.2° | 62.9° |
| CAK | CAH | H24 | H25 | 119.5° | 120.0° |
| CAH | CAK | H26 | H27 | 120.0° | 120.1° |
| CAT | CAJ | CAG | H20 | 119.8° | 119.9° |
| CAT | CAJ | CAG | H21 | 119.7° | 119.9° |
| CAT | CAJ | CAG | OAO | 59.5° | 57.6° |
| CAT | CAJ | H20 | H21 | 120.8° | 120.1° |
| CAT | CAJ | CAG | H22 | 179.5° | 177.6° |
| CAT | CAJ | CAG | H23 | 60.5° | 62.4° |
| CAJ | CAT | CAK | H26 | 177.7° | 176.9° |
| CAJ | CAT | CAK | H27 | 62.3° | 62.9° |
| CAH | OAO | CAG | CAJ | 58.2° | 61.2° |
| CAH | OAO | CAG | H22 | 178.2° | 178.8° |
| CAH | OAO | CAG | H23 | 61.8° | 58.8° |
| OAO | CAH | H24 | H25 | 119.5° | 120.1° |
| OAO | CAH | CAK | H26 | 172.0° | 177.5° |
| OAO | CAH | CAK | H27 | 68.0° | 62.3° |
| CAJ | CAG | OAO | H22 | 120.0° | 119.9° |
| CAJ | CAG | OAO | H23 | 120.0° | 120.0° |
| CAG | CAJ | CAT | H19 | 55.6° | 63.0° |
| CAG | CAJ | H20 | H21 | 120.8° | 120.3° |
| CAJ | CAG | H22 | H23 | 120.1° | 120.0° |
| OAO | CAG | CAJ | H20 | 60.3° | 62.2° |
| OAO | CAG | CAJ | H21 | 179.2° | 177.5° |
| OAO | CAG | H22 | H23 | 120.0° | 120.1° |
| CAG | OAO | CAH | H24 | 66.0° | 178.8° |
| CAG | OAO | CAH | H25 | 174.4° | 58.8° |
| H1 | CAM | CAI | H3 | 46.4° | 69.6° |
| H1 | CAM | CAI | H4 | 72.6° | 50.1° |
| H2 | CAM | CAI | H3 | 166.3° | 50.8° |
| H2 | CAM | CAI | H4 | 47.2° | 170.5° |
| H7 | CAC | CAB | H8 | 2.3° | 0.1° |
| H8 | CAB | CAD | H9 | 1.5° | 0.0° |
| H13 | CAL | CAE | H15 | 167.2° | 180.0° |
| H13 | CAL | CAE | H16 | 73.1° | 59.9° |
| H14 | CAL | CAE | H15 | 48.3° | 59.9° |
| H14 | CAL | CAE | H16 | 168.0° | 180.0° |
| H15 | CAE | CAF | H17 | 19.1° | 180.0° |
| H15 | CAE | CAF | H18 | 138.7° | 60.0° |
| H16 | CAE | CAF | H17 | 100.5° | 60.0° |
| H16 | CAE | CAF | H18 | 19.0° | 180.0° |
| H19 | CAT | CAJ | H20 | 175.3° | 177.1° |
| H19 | CAT | CAJ | H21 | 64.2° | 57.0° |
| H19 | CAT | CAK | H26 | 60.8° | 56.9° |
| H19 | CAT | CAK | H27 | 179.2° | 177.1° |
| H20 | CAJ | CAG | H22 | 59.7° | 57.7° |
| H20 | CAJ | CAG | H23 | 179.7° | 177.7° |
| H21 | CAJ | CAG | H22 | 60.8° | 62.5° |
| H21 | CAJ | CAG | H23 | 59.2° | 57.5° |
| H24 | CAH | CAK | H26 | 51.8° | 62.5° |
| H24 | CAH | CAK | H27 | 171.8° | 57.7° |
| H25 | CAH | CAK | H26 | 67.8° | 57.5° |
| H25 | CAH | CAK | H27 | 52.2° | 177.7° |
