4XM
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 | 1.41Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| NAA | CAQ | sing | 1.40Å | 1.33Å | |
| CAQ | CAS | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAN | sing | 1.51Å | 1.43Å | |
| CAR | CAI | sing | 1.51Å | 1.41Å | |
| CAN | NAU | sing | 1.47Å | 1.49Å | |
| CAI | CAM | sing | 1.53Å | 1.52Å | |
| CAM | NAU | sing | 1.47Å | 1.48Å | |
| NAU | CAL | sing | 1.47Å | 1.49Å | |
| CAL | CAE | sing | 1.53Å | 1.55Å | |
| CAE | CAF | sing | 1.53Å | 1.54Å | |
| CAF | OAP | sing | 1.43Å | 1.44Å | |
| OAP | CAT | sing | 1.43Å | 1.46Å | |
| CAK | CAT | sing | 1.53Å | 1.57Å | |
| CAK | CAH | sing | 1.53Å | 1.53Å | |
| CAT | CAJ | sing | 1.53Å | 1.56Å | |
| CAH | OAO | sing | 1.43Å | 1.43Å | |
| CAJ | CAG | sing | 1.53Å | 1.54Å | |
| OAO | CAG | sing | 1.43Å | 1.43Å | |
| 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 | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| CAC | H7 | sing | 1.08Å | 1.08Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å | |
| NAA | H9 | sing | 0.97Å | 1.00Å | |
| 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 | 115.9° | 119.8° |
| CAC | CAB | CAD | 121.2° | 119.9° |
| CAC | CAB | H6 | 119.4° | 120.1° |
| CAB | CAC | H7 | 122.1° | 120.1° |
| CAC | CAQ | NAA | 120.6° | 119.9° |
| CAC | CAQ | CAS | 123.7° | 120.2° |
| CAQ | CAC | H7 | 122.0° | 120.1° |
| CAB | CAD | CAR | 122.1° | 120.5° |
| CAB | CAD | H5 | 118.9° | 119.7° |
| CAD | CAB | H6 | 119.4° | 120.1° |
| NAA | CAQ | CAS | 115.7° | 119.9° |
| CAQ | NAA | H8 | 109.5° | 120.1° |
| CAQ | NAA | H9 | 109.4° | 120.0° |
| CAQ | CAS | CAR | 118.6° | 119.7° |
| CAQ | CAS | CAN | 120.0° | 118.4° |
| CAD | CAR | CAS | 118.4° | 119.9° |
| CAD | CAR | CAI | 118.8° | 118.5° |
| CAR | CAD | H5 | 119.0° | 119.8° |
| CAR | CAS | CAN | 121.4° | 121.9° |
| CAS | CAR | CAI | 122.8° | 121.6° |
| CAS | CAN | NAU | 116.2° | 110.5° |
| CAS | CAN | H10 | 107.7° | 109.3° |
| CAS | CAN | H11 | 107.7° | 109.3° |
| CAR | CAI | CAM | 111.8° | 110.0° |
| CAR | CAI | H3 | 108.9° | 109.4° |
| CAR | CAI | H4 | 108.9° | 109.3° |
| CAN | NAU | CAM | 111.4° | 110.2° |
| CAN | NAU | CAL | 110.6° | 111.0° |
| NAU | CAN | H10 | 107.8° | 109.3° |
| NAU | CAN | H11 | 107.8° | 109.2° |
| CAI | CAM | NAU | 111.9° | 108.5° |
| CAI | CAM | H1 | 108.9° | 109.6° |
| CAI | CAM | H2 | 108.9° | 109.8° |
| CAM | CAI | H3 | 108.9° | 109.4° |
| CAM | CAI | H4 | 108.9° | 109.4° |
| CAM | NAU | CAL | 109.4° | 111.0° |
| NAU | CAM | H1 | 108.9° | 109.6° |
| NAU | CAM | H2 | 108.9° | 109.6° |
| NAU | CAL | CAE | 113.0° | 109.5° |
| NAU | CAL | H13 | 108.6° | 109.5° |
| NAU | CAL | H14 | 108.6° | 109.5° |
| CAL | CAE | CAF | 110.4° | 109.5° |
| CAE | CAL | H13 | 108.6° | 109.4° |
| CAE | CAL | H14 | 108.6° | 109.4° |
| CAL | CAE | H15 | 109.2° | 109.4° |
| CAL | CAE | H16 | 109.3° | 109.4° |
| 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 | 109.3° | 114.0° |
| OAP | CAF | H17 | 109.1° | 109.4° |
| OAP | CAF | H18 | 109.1° | 109.5° |
| OAP | CAT | CAK | 111.7° | 109.6° |
| OAP | CAT | CAJ | 110.9° | 109.5° |
| OAP | CAT | H19 | 106.9° | 109.5° |
| CAT | CAK | CAH | 113.4° | 109.2° |
| CAK | CAT | CAJ | 115.3° | 109.1° |
| CAK | CAT | H19 | 105.7° | 109.6° |
| CAT | CAK | H26 | 108.5° | 109.5° |
| CAT | CAK | H27 | 108.5° | 109.5° |
| CAK | CAH | OAO | 109.8° | 109.4° |
| CAK | CAH | H24 | 109.4° | 109.5° |
| CAK | CAH | H25 | 109.4° | 109.4° |
| CAH | CAK | H26 | 108.5° | 109.6° |
| CAH | CAK | H27 | 108.5° | 109.5° |
| CAT | CAJ | CAG | 115.1° | 109.2° |
| CAJ | CAT | H19 | 105.7° | 109.5° |
| CAT | CAJ | H20 | 108.1° | 109.5° |
| CAT | CAJ | H21 | 108.0° | 109.6° |
| CAH | OAO | CAG | 106.7° | 114.1° |
| OAO | CAH | H24 | 109.4° | 109.5° |
| OAO | CAH | H25 | 109.4° | 109.5° |
| CAJ | CAG | OAO | 111.1° | 109.4° |
| CAG | CAJ | H20 | 108.1° | 109.5° |
| CAG | CAJ | H21 | 108.1° | 109.5° |
| CAJ | CAG | H22 | 109.0° | 109.5° |
| CAJ | CAG | H23 | 109.1° | 109.4° |
| OAO | CAG | H22 | 109.1° | 109.5° |
| OAO | CAG | H23 | 109.1° | 109.5° |
| H1 | CAM | H2 | 109.4° | 109.7° |
| H3 | CAI | H4 | 109.5° | 109.4° |
| H8 | NAA | H9 | 109.5° | 119.9° |
| H10 | CAN | H11 | 109.5° | 109.2° |
| H13 | CAL | H14 | 109.5° | 109.5° |
| H15 | CAE | H16 | 109.4° | 109.5° |
| H17 | CAF | H18 | 109.5° | 109.4° |
| H20 | CAJ | H21 | 109.4° | 109.6° |
| H22 | CAG | H23 | 109.5° | 109.5° |
| H24 | CAH | H25 | 109.5° | 109.5° |
| H26 | CAK | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAQ | H7 | 180.0° | 179.9° |
| CAC | CAB | CAD | H6 | 180.0° | 179.9° |
| CAB | CAC | CAQ | NAA | 179.9° | 180.0° |
| CAB | CAC | CAQ | CAS | 1.2° | 0.0° |
| CAC | CAB | CAD | CAR | 0.2° | 0.0° |
| CAC | CAB | CAD | H5 | 179.8° | 179.9° |
| CAQ | CAC | CAB | CAD | 0.9° | 0.1° |
| CAC | CAQ | NAA | CAS | 179.1° | 180.0° |
| CAC | CAQ | CAS | CAR | 0.7° | 0.2° |
| CAC | CAQ | CAS | CAN | 179.6° | 179.5° |
| CAQ | CAC | CAB | H6 | 179.1° | 179.9° |
| CAC | CAQ | NAA | H8 | 180.0° | 0.1° |
| CAC | CAQ | NAA | H9 | 60.0° | 180.0° |
| CAB | CAD | CAR | H5 | 180.0° | 180.0° |
| CAB | CAD | CAR | CAS | 0.3° | 0.1° |
| CAB | CAD | CAR | CAI | 179.7° | 179.8° |
| CAD | CAB | CAC | H7 | 179.1° | 179.9° |
| NAA | CAQ | CAS | CAR | 179.7° | 179.8° |
| NAA | CAQ | CAS | CAN | 0.6° | 0.5° |
| NAA | CAQ | CAC | H7 | 0.2° | 0.1° |
| CAQ | NAA | H8 | H9 | 120.0° | 179.9° |
| CAQ | CAS | CAR | CAD | 0.1° | 0.2° |
| CAQ | CAS | CAR | CAN | 179.7° | 179.7° |
| CAQ | CAS | CAR | CAI | 179.9° | 179.7° |
| CAQ | CAS | CAN | NAU | 172.2° | 162.7° |
| CAS | CAQ | CAC | H7 | 178.8° | 180.0° |
| CAS | CAQ | NAA | H8 | 0.9° | 180.0° |
| CAS | CAQ | NAA | H9 | 119.0° | 0.0° |
| CAQ | CAS | CAN | H10 | 51.2° | 42.4° |
| CAQ | CAS | CAN | H11 | 66.8° | 77.1° |
| CAD | CAR | CAS | CAI | 180.0° | 179.9° |
| CAD | CAR | CAS | CAN | 179.6° | 179.4° |
| CAD | CAR | CAI | CAM | 159.5° | 163.0° |
| CAD | CAR | CAI | H3 | 39.2° | 76.8° |
| CAD | CAR | CAI | H4 | 80.2° | 42.9° |
| CAR | CAD | CAB | H6 | 179.8° | 179.9° |
| CAR | CAS | CAN | NAU | 8.1° | 17.6° |
| CAS | CAR | CAI | CAM | 20.5° | 17.0° |
| CAS | CAR | CAI | H3 | 140.8° | 103.1° |
| CAS | CAR | CAI | H4 | 99.8° | 137.2° |
| CAS | CAR | CAD | H5 | 179.7° | 179.9° |
| CAR | CAS | CAN | H10 | 129.1° | 137.9° |
| CAR | CAS | CAN | H11 | 112.9° | 102.6° |
| CAN | CAS | CAR | CAI | 0.4° | 0.6° |
| CAS | CAN | NAU | H10 | 121.0° | 120.3° |
| CAS | CAN | NAU | H11 | 121.0° | 120.2° |
| CAS | CAN | NAU | CAM | 36.2° | 52.5° |
| CAS | CAN | NAU | CAL | 158.1° | 175.9° |
| CAS | CAN | H10 | H11 | 116.9° | 119.5° |
| CAR | CAI | CAM | H3 | 120.4° | 120.1° |
| CAR | CAI | CAM | H4 | 120.3° | 120.0° |
| CAR | CAI | CAM | NAU | 48.6° | 50.4° |
| CAR | CAI | CAM | H1 | 71.8° | 69.3° |
| CAR | CAI | CAM | H2 | 169.0° | 170.2° |
| CAR | CAI | H3 | H4 | 119.0° | 119.7° |
| CAI | CAR | CAD | H5 | 0.3° | 0.2° |
| CAN | NAU | CAM | CAI | 56.6° | 71.2° |
| CAN | NAU | CAM | CAL | 122.6° | 123.4° |
| CAN | NAU | CAL | CAE | 155.7° | 171.0° |
| CAN | NAU | CAM | H1 | 63.8° | 48.5° |
| CAN | NAU | CAM | H2 | 177.0° | 168.9° |
| NAU | CAN | H10 | H11 | 116.9° | 119.5° |
| CAN | NAU | CAL | H13 | 35.2° | 51.0° |
| CAN | NAU | CAL | H14 | 83.7° | 69.0° |
| CAI | CAM | NAU | H1 | 120.4° | 119.7° |
| CAI | CAM | NAU | H2 | 120.4° | 119.9° |
| CAI | CAM | NAU | CAL | 179.2° | 165.4° |
| CAI | CAM | H1 | H2 | 118.9° | 120.6° |
| CAM | CAI | H3 | H4 | 118.9° | 119.9° |
| CAM | NAU | CAL | CAE | 81.2° | 66.1° |
| NAU | CAM | H1 | H2 | 118.9° | 120.4° |
| NAU | CAM | CAI | H3 | 168.9° | 69.7° |
| NAU | CAM | CAI | H4 | 71.7° | 170.5° |
| CAM | NAU | CAN | H10 | 157.2° | 172.8° |
| CAM | NAU | CAN | H11 | 84.8° | 67.7° |
| CAM | NAU | CAL | H13 | 158.3° | 174.0° |
| CAM | NAU | CAL | H14 | 39.3° | 53.9° |
| NAU | CAL | CAE | H13 | 120.5° | 120.0° |
| NAU | CAL | CAE | H14 | 120.5° | 120.1° |
| NAU | CAL | CAE | CAF | 168.8° | 179.9° |
| CAL | NAU | CAM | H1 | 58.8° | 74.9° |
| CAL | NAU | CAM | H2 | 60.4° | 45.5° |
| CAL | NAU | CAN | H10 | 80.9° | 63.8° |
| CAL | NAU | CAN | H11 | 37.1° | 55.6° |
| NAU | CAL | H13 | H14 | 118.4° | 120.1° |
| NAU | CAL | CAE | H15 | 48.6° | 60.0° |
| NAU | CAL | CAE | H16 | 71.1° | 60.0° |
| CAL | CAE | CAF | H15 | 120.1° | 120.0° |
| CAL | CAE | CAF | H16 | 120.2° | 119.9° |
| CAL | CAE | CAF | OAP | 164.6° | 180.0° |
| CAE | CAL | H13 | H14 | 118.4° | 119.9° |
| CAL | CAE | H15 | H16 | 119.6° | 119.9° |
| CAL | CAE | CAF | H17 | 75.2° | 60.0° |
| CAL | CAE | CAF | H18 | 44.4° | 60.0° |
| CAE | CAF | OAP | H17 | 120.2° | 120.0° |
| CAE | CAF | OAP | H18 | 120.2° | 120.0° |
| CAE | CAF | OAP | CAT | 165.0° | 180.0° |
| CAF | CAE | CAL | H13 | 70.7° | 60.0° |
| CAF | CAE | CAL | H14 | 48.3° | 60.0° |
| CAF | CAE | H15 | H16 | 119.5° | 120.1° |
| CAE | CAF | H17 | H18 | 119.3° | 120.0° |
| CAF | OAP | CAT | CAK | 97.8° | 90.4° |
| CAF | OAP | CAT | CAJ | 132.0° | 150.0° |
| OAP | CAF | CAE | H15 | 44.5° | 60.0° |
| OAP | CAF | CAE | H16 | 75.2° | 60.0° |
| OAP | CAF | H17 | H18 | 119.3° | 120.0° |
| CAF | OAP | CAT | H19 | 17.3° | 29.9° |
| OAP | CAT | CAK | CAJ | 127.8° | 119.9° |
| OAP | CAT | CAK | H19 | 115.9° | 120.2° |
| OAP | CAT | CAK | CAH | 106.4° | 176.8° |
| OAP | CAT | CAJ | H19 | 115.5° | 120.1° |
| OAP | CAT | CAJ | CAG | 111.0° | 176.8° |
| CAT | OAP | CAF | H17 | 44.8° | 60.0° |
| CAT | OAP | CAF | H18 | 74.8° | 60.0° |
| OAP | CAT | CAJ | H20 | 9.9° | 57.0° |
| OAP | CAT | CAJ | H21 | 128.2° | 63.2° |
| OAP | CAT | CAK | H26 | 133.0° | 63.2° |
| OAP | CAT | CAK | H27 | 14.2° | 57.0° |
| CAT | CAK | CAH | H26 | 120.6° | 119.9° |
| CAT | CAK | CAH | H27 | 120.6° | 119.9° |
| CAK | CAT | CAJ | H19 | 116.3° | 120.0° |
| CAT | CAK | CAH | OAO | 49.5° | 57.6° |
| CAK | CAT | CAJ | CAG | 17.3° | 56.9° |
| CAK | CAT | CAJ | H20 | 138.1° | 62.9° |
| CAK | CAT | CAJ | H21 | 103.6° | 176.9° |
| CAT | CAK | CAH | H24 | 169.6° | 177.6° |
| CAT | CAK | CAH | H25 | 70.5° | 62.4° |
| CAT | CAK | H26 | H27 | 118.2° | 120.2° |
| CAH | CAK | CAT | CAJ | 21.4° | 57.0° |
| CAK | CAH | OAO | H24 | 120.1° | 120.0° |
| CAK | CAH | OAO | H25 | 120.0° | 119.9° |
| CAK | CAH | OAO | CAG | 74.9° | 61.1° |
| CAH | CAK | CAT | H19 | 137.7° | 63.0° |
| CAK | CAH | H24 | H25 | 119.9° | 120.0° |
| CAH | CAK | H26 | H27 | 118.2° | 120.1° |
| CAT | CAJ | CAG | H20 | 120.8° | 119.9° |
| CAT | CAJ | CAG | H21 | 120.8° | 120.0° |
| CAT | CAJ | CAG | OAO | 40.8° | 57.5° |
| CAT | CAJ | H20 | H21 | 117.4° | 120.2° |
| CAT | CAJ | CAG | H22 | 79.4° | 177.6° |
| CAT | CAJ | CAG | H23 | 161.1° | 62.4° |
| CAJ | CAT | CAK | H26 | 99.2° | 176.9° |
| CAJ | CAT | CAK | H27 | 142.0° | 62.9° |
| CAH | OAO | CAG | CAJ | 69.9° | 61.1° |
| CAH | OAO | CAG | H22 | 50.3° | 178.8° |
| CAH | OAO | CAG | H23 | 169.8° | 58.8° |
| OAO | CAH | H24 | H25 | 119.8° | 120.1° |
| OAO | CAH | CAK | H26 | 71.1° | 177.5° |
| OAO | CAH | CAK | H27 | 170.1° | 62.3° |
| CAJ | CAG | OAO | H22 | 120.2° | 120.1° |
| CAJ | CAG | OAO | H23 | 120.3° | 119.9° |
| CAG | CAJ | CAT | H19 | 133.6° | 63.1° |
| CAG | CAJ | H20 | H21 | 117.5° | 120.1° |
| CAJ | CAG | H22 | H23 | 119.2° | 120.0° |
| OAO | CAG | CAJ | H20 | 161.7° | 62.3° |
| OAO | CAG | CAJ | H21 | 80.0° | 177.5° |
| OAO | CAG | H22 | H23 | 119.3° | 120.0° |
| CAG | OAO | CAH | H24 | 165.1° | 178.9° |
| CAG | OAO | CAH | H25 | 45.2° | 58.8° |
| H1 | CAM | CAI | H3 | 48.6° | 170.6° |
| H1 | CAM | CAI | H4 | 167.9° | 50.8° |
| H2 | CAM | CAI | H3 | 70.7° | 50.1° |
| H2 | CAM | CAI | H4 | 48.6° | 69.7° |
| H5 | CAD | CAB | H6 | 0.3° | 0.1° |
| H6 | CAB | CAC | H7 | 1.0° | 0.2° |
| H13 | CAL | CAE | H15 | 169.2° | 180.0° |
| H13 | CAL | CAE | H16 | 49.5° | 60.0° |
| H14 | CAL | CAE | H15 | 71.9° | 60.1° |
| H14 | CAL | CAE | H16 | 168.4° | 180.0° |
| H15 | CAE | CAF | H17 | 164.7° | 180.0° |
| H15 | CAE | CAF | H18 | 75.8° | 60.0° |
| H16 | CAE | CAF | H17 | 45.0° | 60.0° |
| H16 | CAE | CAF | H18 | 164.5° | 179.9° |
| H19 | CAT | CAJ | H20 | 105.6° | 177.1° |
| H19 | CAT | CAJ | H21 | 12.7° | 56.9° |
| H19 | CAT | CAK | H26 | 17.1° | 57.0° |
| H19 | CAT | CAK | H27 | 101.7° | 177.2° |
| H20 | CAJ | CAG | H22 | 41.4° | 57.7° |
| H20 | CAJ | CAG | H23 | 78.1° | 177.7° |
| H21 | CAJ | CAG | H22 | 159.8° | 62.4° |
| H21 | CAJ | CAG | H23 | 40.3° | 57.6° |
| H24 | CAH | CAK | H26 | 49.0° | 62.5° |
| H24 | CAH | CAK | H27 | 69.9° | 57.7° |
| H25 | CAH | CAK | H26 | 168.9° | 57.5° |
| H25 | CAH | CAK | H27 | 50.1° | 177.7° |
