4XL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| NAA | CAP | sing | 1.40Å | 1.35Å | |
| CAP | CAR | doub | 1.39Å | 1.41Å | Aromatic |
| CAD | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.41Å | Aromatic |
| CAR | CAN | sing | 1.51Å | 1.44Å | |
| CAQ | CAH | sing | 1.51Å | 1.42Å | |
| CAN | NAT | sing | 1.47Å | 1.49Å | |
| CAH | CAM | sing | 1.53Å | 1.53Å | |
| CAM | NAT | sing | 1.47Å | 1.47Å | |
| NAT | CAJ | sing | 1.47Å | 1.49Å | |
| CAJ | CAE | sing | 1.53Å | 1.54Å | |
| CAE | CAI | sing | 1.53Å | 1.53Å | |
| CAI | NAS | sing | 1.47Å | 1.48Å | |
| CAL | NAS | sing | 1.47Å | 1.48Å | |
| CAL | CAG | sing | 1.53Å | 1.54Å | |
| NAS | CAK | sing | 1.47Å | 1.48Å | |
| CAG | OAO | sing | 1.43Å | 1.45Å | |
| CAK | CAF | sing | 1.53Å | 1.53Å | |
| CAF | OAO | sing | 1.43Å | 1.44Å | |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | 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 | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAE | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.09Å | 1.10Å | |
| CAI | H17 | sing | 1.09Å | 1.10Å | |
| CAI | H18 | sing | 1.09Å | 1.10Å | |
| CAK | H20 | sing | 1.09Å | 1.10Å | |
| CAK | H21 | sing | 1.09Å | 1.10Å | |
| CAF | H22 | sing | 1.09Å | 1.10Å | |
| CAF | H23 | sing | 1.09Å | 1.10Å | |
| CAG | H24 | sing | 1.09Å | 1.10Å | |
| CAG | H25 | sing | 1.09Å | 1.10Å | |
| CAL | H26 | sing | 1.09Å | 1.10Å | |
| CAL | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAP | 118.8° | 119.8° |
| CAC | CAB | CAD | 120.1° | 119.9° |
| CAC | CAB | H6 | 119.9° | 120.1° |
| CAB | CAC | H7 | 120.6° | 120.1° |
| CAC | CAP | NAA | 119.3° | 119.9° |
| CAC | CAP | CAR | 121.9° | 120.2° |
| CAP | CAC | H7 | 120.6° | 120.1° |
| CAB | CAD | CAQ | 121.5° | 120.6° |
| CAB | CAD | H5 | 119.3° | 119.7° |
| CAD | CAB | H6 | 119.9° | 120.0° |
| NAA | CAP | CAR | 118.7° | 119.9° |
| CAP | NAA | H8 | 109.5° | 120.0° |
| CAP | NAA | H9 | 109.5° | 120.0° |
| CAP | CAR | CAQ | 118.4° | 119.7° |
| CAP | CAR | CAN | 120.3° | 118.4° |
| CAD | CAQ | CAR | 119.2° | 119.8° |
| CAD | CAQ | CAH | 119.0° | 118.5° |
| CAQ | CAD | H5 | 119.2° | 119.7° |
| CAQ | CAR | CAN | 121.3° | 121.9° |
| CAR | CAQ | CAH | 121.8° | 121.7° |
| CAR | CAN | NAT | 117.2° | 110.5° |
| CAR | CAN | H10 | 107.5° | 109.3° |
| CAR | CAN | H11 | 107.5° | 109.3° |
| CAQ | CAH | CAM | 113.1° | 109.9° |
| CAQ | CAH | H3 | 108.6° | 109.3° |
| CAQ | CAH | H4 | 108.5° | 109.3° |
| CAN | NAT | CAM | 111.8° | 110.2° |
| CAN | NAT | CAJ | 111.6° | 111.0° |
| NAT | CAN | H10 | 107.5° | 109.3° |
| NAT | CAN | H11 | 107.5° | 109.3° |
| CAH | CAM | NAT | 112.3° | 108.6° |
| CAH | CAM | H1 | 108.8° | 109.7° |
| CAH | CAM | H2 | 108.8° | 109.8° |
| CAM | CAH | H3 | 108.6° | 109.4° |
| CAM | CAH | H4 | 108.6° | 109.4° |
| CAM | NAT | CAJ | 111.8° | 111.0° |
| NAT | CAM | H1 | 108.7° | 109.6° |
| NAT | CAM | H2 | 108.8° | 109.6° |
| NAT | CAJ | CAE | 112.4° | 109.5° |
| NAT | CAJ | H13 | 108.7° | 109.5° |
| NAT | CAJ | H14 | 108.7° | 109.5° |
| CAJ | CAE | CAI | 110.3° | 109.5° |
| CAE | CAJ | H13 | 108.7° | 109.4° |
| CAE | CAJ | H14 | 108.8° | 109.5° |
| CAJ | CAE | H15 | 109.3° | 109.5° |
| CAJ | CAE | H16 | 109.3° | 109.5° |
| CAE | CAI | NAS | 112.4° | 109.5° |
| CAI | CAE | H15 | 109.3° | 109.5° |
| CAI | CAE | H16 | 109.3° | 109.5° |
| CAE | CAI | H17 | 108.7° | 109.5° |
| CAE | CAI | H18 | 108.7° | 109.5° |
| CAI | NAS | CAL | 109.3° | 111.0° |
| CAI | NAS | CAK | 107.1° | 111.0° |
| NAS | CAI | H17 | 108.7° | 109.4° |
| NAS | CAI | H18 | 108.7° | 109.5° |
| NAS | CAL | CAG | 113.6° | 109.2° |
| CAL | NAS | CAK | 112.9° | 110.8° |
| NAS | CAL | H26 | 108.4° | 109.5° |
| NAS | CAL | H27 | 108.4° | 109.5° |
| CAL | CAG | OAO | 111.7° | 109.3° |
| CAL | CAG | H24 | 108.9° | 109.5° |
| CAL | CAG | H25 | 108.9° | 109.5° |
| CAG | CAL | H26 | 108.4° | 109.5° |
| CAG | CAL | H27 | 108.4° | 109.5° |
| NAS | CAK | CAF | 113.5° | 109.2° |
| NAS | CAK | H20 | 108.5° | 109.5° |
| NAS | CAK | H21 | 108.5° | 109.5° |
| CAG | OAO | CAF | 112.6° | 113.7° |
| OAO | CAG | H24 | 108.9° | 109.5° |
| OAO | CAG | H25 | 108.9° | 109.5° |
| CAK | CAF | OAO | 110.4° | 109.3° |
| CAF | CAK | H20 | 108.5° | 109.5° |
| CAF | CAK | H21 | 108.5° | 109.5° |
| CAK | CAF | H22 | 109.2° | 109.5° |
| CAK | CAF | H23 | 109.2° | 109.5° |
| OAO | CAF | H22 | 109.2° | 109.5° |
| OAO | CAF | H23 | 109.2° | 109.5° |
| H1 | CAM | H2 | 109.5° | 109.6° |
| H3 | CAH | H4 | 109.5° | 109.5° |
| H8 | NAA | H9 | 109.5° | 120.0° |
| H10 | CAN | H11 | 109.5° | 109.2° |
| H13 | CAJ | H14 | 109.5° | 109.5° |
| H15 | CAE | H16 | 109.5° | 109.4° |
| H17 | CAI | H18 | 109.5° | 109.5° |
| H20 | CAK | H21 | 109.4° | 109.5° |
| H22 | CAF | H23 | 109.5° | 109.5° |
| H24 | CAG | H25 | 109.5° | 109.5° |
| H26 | CAL | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAP | H7 | 180.0° | 180.0° |
| CAC | CAB | CAD | H6 | 180.0° | 180.0° |
| CAB | CAC | CAP | NAA | 179.9° | 180.0° |
| CAB | CAC | CAP | CAR | 1.8° | 0.0° |
| CAC | CAB | CAD | CAQ | 1.2° | 0.0° |
| CAC | CAB | CAD | H5 | 178.8° | 179.9° |
| CAP | CAC | CAB | CAD | 1.8° | 0.1° |
| CAC | CAP | NAA | CAR | 178.2° | 180.0° |
| CAC | CAP | CAR | CAQ | 1.2° | 0.3° |
| CAC | CAP | CAR | CAN | 179.1° | 179.5° |
| CAP | CAC | CAB | H6 | 178.2° | 179.9° |
| CAC | CAP | NAA | H8 | 180.0° | 0.0° |
| CAC | CAP | NAA | H9 | 60.0° | 179.9° |
| CAB | CAD | CAQ | H5 | 180.0° | 179.9° |
| CAB | CAD | CAQ | CAR | 0.6° | 0.2° |
| CAB | CAD | CAQ | CAH | 179.8° | 179.8° |
| CAD | CAB | CAC | H7 | 178.3° | 179.8° |
| NAA | CAP | CAR | CAQ | 179.3° | 179.7° |
| NAA | CAP | CAR | CAN | 1.0° | 0.4° |
| NAA | CAP | CAC | H7 | 0.1° | 0.0° |
| CAP | NAA | H8 | H9 | 120.0° | 179.9° |
| CAP | CAR | CAQ | CAD | 0.6° | 0.4° |
| CAP | CAR | CAQ | CAN | 179.7° | 179.8° |
| CAP | CAR | CAQ | CAH | 179.8° | 179.7° |
| CAP | CAR | CAN | NAT | 173.0° | 162.7° |
| CAR | CAP | CAC | H7 | 178.2° | 180.0° |
| CAR | CAP | NAA | H8 | 1.8° | 179.9° |
| CAR | CAP | NAA | H9 | 118.2° | 0.0° |
| CAP | CAR | CAN | H10 | 51.9° | 42.4° |
| CAP | CAR | CAN | H11 | 65.9° | 77.1° |
| CAD | CAQ | CAR | CAH | 179.6° | 179.9° |
| CAD | CAQ | CAR | CAN | 179.7° | 179.4° |
| CAD | CAQ | CAH | CAM | 160.6° | 163.0° |
| CAD | CAQ | CAH | H3 | 40.1° | 76.9° |
| CAD | CAQ | CAH | H4 | 78.8° | 42.9° |
| CAQ | CAD | CAB | H6 | 178.7° | 180.0° |
| CAQ | CAR | CAN | NAT | 7.3° | 17.5° |
| CAR | CAQ | CAH | CAM | 19.8° | 16.9° |
| CAR | CAQ | CAH | H3 | 140.3° | 103.1° |
| CAR | CAQ | CAH | H4 | 100.7° | 137.1° |
| CAR | CAQ | CAD | H5 | 179.4° | 179.8° |
| CAQ | CAR | CAN | H10 | 128.4° | 137.8° |
| CAQ | CAR | CAN | H11 | 113.8° | 102.7° |
| CAN | CAR | CAQ | CAH | 0.1° | 0.5° |
| CAR | CAN | NAT | H10 | 121.1° | 120.3° |
| CAR | CAN | NAT | H11 | 121.1° | 120.3° |
| CAR | CAN | NAT | CAM | 34.5° | 52.4° |
| CAR | CAN | NAT | CAJ | 160.6° | 175.9° |
| CAR | CAN | H10 | H11 | 116.5° | 119.5° |
| CAQ | CAH | CAM | H3 | 120.5° | 120.1° |
| CAQ | CAH | CAM | H4 | 120.5° | 120.0° |
| CAQ | CAH | CAM | NAT | 47.0° | 50.4° |
| CAQ | CAH | CAM | H1 | 73.4° | 69.4° |
| CAQ | CAH | CAM | H2 | 167.5° | 170.2° |
| CAQ | CAH | H3 | H4 | 118.3° | 119.7° |
| CAH | CAQ | CAD | H5 | 0.2° | 0.1° |
| CAN | NAT | CAM | CAH | 53.9° | 71.2° |
| CAN | NAT | CAM | CAJ | 126.0° | 123.5° |
| CAN | NAT | CAJ | CAE | 170.7° | 171.0° |
| CAN | NAT | CAM | H1 | 66.5° | 48.6° |
| CAN | NAT | CAM | H2 | 174.4° | 168.9° |
| NAT | CAN | H10 | H11 | 116.5° | 119.5° |
| CAN | NAT | CAJ | H13 | 50.3° | 51.0° |
| CAN | NAT | CAJ | H14 | 68.9° | 69.0° |
| CAH | CAM | NAT | H1 | 120.4° | 119.8° |
| CAH | CAM | NAT | H2 | 120.4° | 119.9° |
| CAH | CAM | NAT | CAJ | 180.0° | 165.3° |
| CAH | CAM | H1 | H2 | 118.7° | 120.6° |
| CAM | CAH | H3 | H4 | 118.4° | 119.8° |
| CAM | NAT | CAJ | CAE | 63.2° | 66.0° |
| NAT | CAM | H1 | H2 | 118.7° | 120.3° |
| NAT | CAM | CAH | H3 | 167.6° | 69.7° |
| NAT | CAM | CAH | H4 | 73.5° | 170.4° |
| CAM | NAT | CAN | H10 | 155.6° | 172.7° |
| CAM | NAT | CAN | H11 | 86.6° | 67.8° |
| CAM | NAT | CAJ | H13 | 176.4° | 174.0° |
| CAM | NAT | CAJ | H14 | 57.3° | 54.0° |
| NAT | CAJ | CAE | H13 | 120.4° | 120.0° |
| NAT | CAJ | CAE | H14 | 120.4° | 120.0° |
| NAT | CAJ | CAE | CAI | 176.3° | 180.0° |
| CAJ | NAT | CAM | H1 | 59.6° | 74.9° |
| CAJ | NAT | CAM | H2 | 59.6° | 45.4° |
| CAJ | NAT | CAN | H10 | 78.3° | 63.8° |
| CAJ | NAT | CAN | H11 | 39.5° | 55.6° |
| NAT | CAJ | H13 | H14 | 118.6° | 120.0° |
| NAT | CAJ | CAE | H15 | 56.2° | 60.0° |
| NAT | CAJ | CAE | H16 | 63.6° | 60.0° |
| CAJ | CAE | CAI | H15 | 120.1° | 120.0° |
| CAJ | CAE | CAI | H16 | 120.1° | 120.0° |
| CAJ | CAE | CAI | NAS | 159.9° | 180.0° |
| CAE | CAJ | H13 | H14 | 118.7° | 119.9° |
| CAJ | CAE | H15 | H16 | 119.6° | 119.9° |
| CAJ | CAE | CAI | H17 | 79.7° | 60.0° |
| CAJ | CAE | CAI | H18 | 39.4° | 60.0° |
| CAE | CAI | NAS | H17 | 120.5° | 120.0° |
| CAE | CAI | NAS | H18 | 120.4° | 120.0° |
| CAE | CAI | NAS | CAL | 90.6° | 66.4° |
| CAE | CAI | NAS | CAK | 146.7° | 170.0° |
| CAI | CAE | CAJ | H13 | 63.3° | 60.0° |
| CAI | CAE | CAJ | H14 | 55.8° | 59.9° |
| CAI | CAE | H15 | H16 | 119.6° | 120.0° |
| CAE | CAI | H17 | H18 | 118.7° | 120.0° |
| CAI | NAS | CAL | CAK | 119.1° | 123.7° |
| CAI | NAS | CAL | CAG | 172.4° | 177.7° |
| CAI | NAS | CAK | CAF | 148.0° | 177.6° |
| NAS | CAI | CAE | H15 | 39.8° | 60.0° |
| NAS | CAI | CAE | H16 | 80.0° | 60.0° |
| NAS | CAI | H17 | H18 | 118.6° | 120.0° |
| CAI | NAS | CAK | H20 | 91.4° | 57.7° |
| CAI | NAS | CAK | H21 | 27.4° | 62.4° |
| CAI | NAS | CAL | H26 | 51.8° | 62.5° |
| CAI | NAS | CAL | H27 | 67.0° | 57.7° |
| NAS | CAL | CAG | H26 | 120.6° | 119.9° |
| NAS | CAL | CAG | H27 | 120.6° | 120.0° |
| NAS | CAL | CAG | OAO | 19.1° | 56.8° |
| CAL | NAS | CAK | CAF | 27.7° | 58.6° |
| CAL | NAS | CAI | H17 | 148.9° | 173.6° |
| CAL | NAS | CAI | H18 | 29.8° | 53.6° |
| CAL | NAS | CAK | H20 | 148.3° | 178.5° |
| CAL | NAS | CAK | H21 | 92.9° | 61.3° |
| NAS | CAL | CAG | H24 | 139.4° | 63.1° |
| NAS | CAL | CAG | H25 | 101.3° | 176.8° |
| NAS | CAL | H26 | H27 | 118.1° | 120.1° |
| CAG | CAL | NAS | CAK | 53.3° | 58.6° |
| CAL | CAG | OAO | H24 | 120.3° | 119.9° |
| CAL | CAG | OAO | H25 | 120.3° | 120.0° |
| CAL | CAG | OAO | CAF | 39.9° | 58.7° |
| CAL | CAG | H24 | H25 | 119.0° | 120.1° |
| CAG | CAL | H26 | H27 | 118.1° | 120.1° |
| NAS | CAK | CAF | H20 | 120.6° | 119.9° |
| NAS | CAK | CAF | H21 | 120.6° | 119.9° |
| NAS | CAK | CAF | OAO | 29.5° | 56.9° |
| CAK | NAS | CAI | H17 | 26.3° | 50.0° |
| CAK | NAS | CAI | H18 | 92.8° | 70.0° |
| NAS | CAK | H20 | H21 | 118.2° | 120.2° |
| NAS | CAK | CAF | H22 | 149.6° | 63.1° |
| NAS | CAK | CAF | H23 | 90.6° | 176.8° |
| CAK | NAS | CAL | H26 | 67.3° | 61.3° |
| CAK | NAS | CAL | H27 | 173.9° | 178.6° |
| CAG | OAO | CAF | CAK | 66.0° | 58.7° |
| CAG | OAO | CAF | H22 | 173.9° | 61.3° |
| CAG | OAO | CAF | H23 | 54.2° | 178.7° |
| OAO | CAG | H24 | H25 | 119.0° | 120.1° |
| OAO | CAG | CAL | H26 | 101.6° | 63.1° |
| OAO | CAG | CAL | H27 | 139.7° | 176.8° |
| CAK | CAF | OAO | H22 | 120.1° | 120.0° |
| CAK | CAF | OAO | H23 | 120.1° | 120.0° |
| CAF | CAK | H20 | H21 | 118.2° | 120.1° |
| CAK | CAF | H22 | H23 | 119.6° | 120.1° |
| OAO | CAF | CAK | H20 | 91.1° | 176.8° |
| OAO | CAF | CAK | H21 | 150.1° | 63.1° |
| OAO | CAF | H22 | H23 | 119.6° | 120.0° |
| CAF | OAO | CAG | H24 | 80.4° | 61.3° |
| CAF | OAO | CAG | H25 | 160.2° | 178.6° |
| H1 | CAM | CAH | H3 | 47.1° | 170.6° |
| H1 | CAM | CAH | H4 | 166.1° | 50.7° |
| H2 | CAM | CAH | H3 | 72.0° | 50.1° |
| H2 | CAM | CAH | H4 | 46.9° | 69.8° |
| H5 | CAD | CAB | H6 | 1.3° | 0.1° |
| H6 | CAB | CAC | H7 | 1.8° | 0.1° |
| H13 | CAJ | CAE | H15 | 176.6° | 180.0° |
| H13 | CAJ | CAE | H16 | 56.8° | 60.1° |
| H14 | CAJ | CAE | H15 | 64.3° | 60.1° |
| H14 | CAJ | CAE | H16 | 176.0° | 180.0° |
| H15 | CAE | CAI | H17 | 160.2° | 180.0° |
| H15 | CAE | CAI | H18 | 80.7° | 60.0° |
| H16 | CAE | CAI | H17 | 40.5° | 60.0° |
| H16 | CAE | CAI | H18 | 159.6° | 180.0° |
| H20 | CAK | CAF | H22 | 29.0° | 56.8° |
| H20 | CAK | CAF | H23 | 148.8° | 63.2° |
| H21 | CAK | CAF | H22 | 89.8° | 177.0° |
| H21 | CAK | CAF | H23 | 30.0° | 56.9° |
| H24 | CAG | CAL | H26 | 18.8° | 177.0° |
| H24 | CAG | CAL | H27 | 100.0° | 56.8° |
| H25 | CAG | CAL | H26 | 138.1° | 56.9° |
| H25 | CAG | CAL | H27 | 19.3° | 63.2° |
