76D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAP | sing | 1.53Å | 1.53Å | |
| CAA | CAP | sing | 1.53Å | 1.52Å | |
| CAP | CAL | sing | 1.51Å | 1.57Å | |
| CAL | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAR | sing | 1.53Å | 1.52Å | |
| CAN | CAR | sing | 1.51Å | 1.49Å | |
| CAN | CAO | doub | 1.40Å | 1.40Å | Aromatic |
| CAE | CAR | sing | 1.53Å | 1.56Å | |
| CAM | CAO | sing | 1.40Å | 1.38Å | Aromatic |
| CAM | CAQ | sing | 1.51Å | 1.55Å | |
| CAO | CAK | sing | 1.48Å | 1.54Å | |
| CAD | CAQ | sing | 1.53Å | 1.50Å | |
| CAQ | CAC | sing | 1.53Å | 1.57Å | |
| CAK | OAG | doub | 1.21Å | 1.28Å | |
| CAK | OAH | sing | 1.35Å | 1.26Å | |
| OAH | H1 | sing | 0.97Å | 0.95Å | |
| CAQ | H2 | sing | 1.09Å | 1.10Å | |
| CAD | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.08Å | 1.08Å | |
| CAR | H18 | sing | 1.09Å | 1.10Å | |
| CAF | H19 | sing | 1.09Å | 1.10Å | |
| CAF | H20 | sing | 1.09Å | 1.10Å | |
| CAF | H21 | sing | 1.09Å | 1.10Å | |
| CAE | H22 | sing | 1.09Å | 1.10Å | |
| CAE | H23 | sing | 1.09Å | 1.10Å | |
| CAE | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAP | CAA | 115.8° | 109.5° |
| CAB | CAP | CAL | 113.8° | 109.5° |
| CAB | CAP | H10 | 103.5° | 109.4° |
| CAP | CAB | H11 | 109.5° | 109.5° |
| CAP | CAB | H12 | 109.5° | 109.5° |
| CAP | CAB | H13 | 109.4° | 109.4° |
| CAA | CAP | CAL | 114.7° | 109.5° |
| CAA | CAP | H10 | 103.7° | 109.4° |
| CAP | CAA | H14 | 109.5° | 109.5° |
| CAP | CAA | H15 | 109.5° | 109.5° |
| CAP | CAA | H16 | 109.4° | 109.4° |
| CAP | CAL | CAJ | 119.6° | 119.9° |
| CAP | CAL | CAI | 119.8° | 119.8° |
| CAL | CAP | H10 | 103.2° | 109.5° |
| CAJ | CAL | CAI | 120.7° | 120.3° |
| CAL | CAJ | CAN | 120.4° | 120.2° |
| CAL | CAJ | H17 | 119.8° | 119.9° |
| CAL | CAI | CAM | 119.0° | 120.2° |
| CAL | CAI | H9 | 120.5° | 120.0° |
| CAJ | CAN | CAR | 120.5° | 120.1° |
| CAJ | CAN | CAO | 118.6° | 119.9° |
| CAN | CAJ | H17 | 119.8° | 119.9° |
| CAI | CAM | CAO | 119.9° | 119.8° |
| CAI | CAM | CAQ | 120.0° | 120.1° |
| CAM | CAI | H9 | 120.5° | 119.9° |
| CAF | CAR | CAN | 111.6° | 109.5° |
| CAF | CAR | CAE | 112.9° | 109.5° |
| CAF | CAR | H18 | 105.8° | 109.5° |
| CAR | CAF | H19 | 109.5° | 109.5° |
| CAR | CAF | H20 | 109.5° | 109.5° |
| CAR | CAF | H21 | 109.5° | 109.4° |
| CAR | CAN | CAO | 120.8° | 120.1° |
| CAN | CAR | CAE | 114.2° | 109.4° |
| CAN | CAR | H18 | 106.0° | 109.4° |
| CAN | CAO | CAM | 121.4° | 119.7° |
| CAN | CAO | CAK | 119.2° | 120.1° |
| CAE | CAR | H18 | 105.4° | 109.5° |
| CAR | CAE | H22 | 109.5° | 109.5° |
| CAR | CAE | H23 | 109.5° | 109.4° |
| CAR | CAE | H24 | 109.5° | 109.4° |
| CAO | CAM | CAQ | 120.0° | 120.1° |
| CAM | CAO | CAK | 119.4° | 120.1° |
| CAM | CAQ | CAD | 112.9° | 109.5° |
| CAM | CAQ | CAC | 111.3° | 109.5° |
| CAM | CAQ | H2 | 106.4° | 109.5° |
| CAO | CAK | OAG | 116.7° | 120.0° |
| CAO | CAK | OAH | 121.3° | 120.0° |
| CAD | CAQ | CAC | 112.7° | 109.5° |
| CAD | CAQ | H2 | 106.8° | 109.5° |
| CAQ | CAD | H3 | 109.5° | 109.5° |
| CAQ | CAD | H4 | 109.4° | 109.5° |
| CAQ | CAD | H5 | 109.4° | 109.5° |
| CAC | CAQ | H2 | 106.1° | 109.5° |
| CAQ | CAC | H6 | 109.5° | 109.4° |
| CAQ | CAC | H7 | 109.5° | 109.5° |
| CAQ | CAC | H8 | 109.5° | 109.5° |
| OAG | CAK | OAH | 122.0° | 120.0° |
| CAK | OAH | H1 | 109.5° | 117.0° |
| H3 | CAD | H4 | 109.5° | 109.5° |
| H3 | CAD | H5 | 109.5° | 109.4° |
| H4 | CAD | H5 | 109.5° | 109.4° |
| H6 | CAC | H7 | 109.4° | 109.5° |
| H6 | CAC | H8 | 109.5° | 109.4° |
| H7 | CAC | H8 | 109.5° | 109.5° |
| H11 | CAB | H12 | 109.5° | 109.5° |
| H11 | CAB | H13 | 109.5° | 109.5° |
| H12 | CAB | H13 | 109.5° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.5° |
| H14 | CAA | H16 | 109.5° | 109.5° |
| H15 | CAA | H16 | 109.5° | 109.5° |
| H19 | CAF | H20 | 109.5° | 109.5° |
| H19 | CAF | H21 | 109.5° | 109.5° |
| H20 | CAF | H21 | 109.5° | 109.5° |
| H22 | CAE | H23 | 109.5° | 109.5° |
| H22 | CAE | H24 | 109.5° | 109.5° |
| H23 | CAE | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAP | CAA | CAL | 135.6° | 120.1° |
| CAB | CAP | CAA | H10 | 112.6° | 119.9° |
| CAB | CAP | CAL | H10 | 111.5° | 120.0° |
| CAB | CAP | CAL | CAJ | 16.0° | 120.0° |
| CAB | CAP | CAL | CAI | 163.7° | 59.7° |
| CAP | CAB | H11 | H12 | 120.0° | 120.0° |
| CAP | CAB | H11 | H13 | 120.0° | 120.0° |
| CAP | CAB | H12 | H13 | 119.9° | 119.9° |
| CAB | CAP | CAA | H14 | 180.0° | 180.0° |
| CAB | CAP | CAA | H15 | 60.0° | 59.9° |
| CAB | CAP | CAA | H16 | 60.0° | 60.1° |
| CAA | CAP | CAL | H10 | 112.0° | 120.0° |
| CAA | CAP | CAL | CAJ | 152.5° | 120.0° |
| CAA | CAP | CAL | CAI | 27.2° | 60.3° |
| CAA | CAP | CAB | H11 | 180.0° | 59.9° |
| CAA | CAP | CAB | H12 | 60.0° | 180.0° |
| CAA | CAP | CAB | H13 | 60.0° | 60.1° |
| CAP | CAA | H14 | H15 | 120.0° | 120.0° |
| CAP | CAA | H14 | H16 | 120.0° | 120.0° |
| CAP | CAA | H15 | H16 | 119.9° | 119.9° |
| CAP | CAL | CAJ | CAI | 179.7° | 179.7° |
| CAP | CAL | CAJ | CAN | 179.3° | 180.0° |
| CAP | CAL | CAI | CAM | 179.5° | 179.7° |
| CAP | CAL | CAI | H9 | 0.5° | 0.3° |
| CAL | CAP | CAB | H11 | 44.0° | 180.0° |
| CAL | CAP | CAB | H12 | 76.1° | 60.0° |
| CAL | CAP | CAB | H13 | 164.0° | 60.0° |
| CAL | CAP | CAA | H14 | 44.4° | 60.0° |
| CAL | CAP | CAA | H15 | 164.4° | 180.0° |
| CAL | CAP | CAA | H16 | 75.6° | 60.0° |
| CAP | CAL | CAJ | H17 | 0.6° | 0.2° |
| CAL | CAJ | CAN | H17 | 180.0° | 179.8° |
| CAJ | CAL | CAI | CAM | 0.8° | 0.0° |
| CAL | CAJ | CAN | CAR | 179.6° | 180.0° |
| CAL | CAJ | CAN | CAO | 1.4° | 0.6° |
| CAJ | CAL | CAI | H9 | 179.1° | 180.0° |
| CAJ | CAL | CAP | H10 | 95.5° | 0.0° |
| CAI | CAL | CAJ | CAN | 1.0° | 0.3° |
| CAL | CAI | CAM | H9 | 180.0° | 180.0° |
| CAL | CAI | CAM | CAO | 1.2° | 0.0° |
| CAL | CAI | CAM | CAQ | 179.8° | 180.0° |
| CAI | CAL | CAP | H10 | 84.9° | 179.7° |
| CAI | CAL | CAJ | H17 | 179.0° | 179.9° |
| CAJ | CAN | CAR | CAF | 59.9° | 60.0° |
| CAJ | CAN | CAR | CAO | 178.1° | 179.4° |
| CAJ | CAN | CAR | CAE | 69.7° | 60.0° |
| CAJ | CAN | CAO | CAM | 1.8° | 0.6° |
| CAJ | CAN | CAO | CAK | 178.9° | 179.7° |
| CAJ | CAN | CAR | H18 | 174.6° | 180.0° |
| CAI | CAM | CAO | CAN | 1.7° | 0.3° |
| CAI | CAM | CAO | CAQ | 179.0° | 180.0° |
| CAI | CAM | CAO | CAK | 178.8° | 180.0° |
| CAI | CAM | CAQ | CAD | 59.3° | 60.0° |
| CAI | CAM | CAQ | CAC | 68.7° | 60.0° |
| CAI | CAM | CAQ | H2 | 176.1° | 179.9° |
| CAF | CAR | CAN | CAE | 129.6° | 120.1° |
| CAF | CAR | CAN | H18 | 114.8° | 120.0° |
| CAF | CAR | CAN | CAO | 118.3° | 119.4° |
| CAF | CAR | CAE | H18 | 115.1° | 120.0° |
| CAR | CAF | H19 | H20 | 120.0° | 120.0° |
| CAR | CAF | H19 | H21 | 120.0° | 120.0° |
| CAR | CAF | H20 | H21 | 120.0° | 120.0° |
| CAF | CAR | CAE | H22 | 180.0° | 180.0° |
| CAF | CAR | CAE | H23 | 60.0° | 60.0° |
| CAF | CAR | CAE | H24 | 60.0° | 60.0° |
| CAN | CAR | CAE | H18 | 116.0° | 120.0° |
| CAR | CAN | CAO | CAM | 179.9° | 180.0° |
| CAR | CAN | CAO | CAK | 2.9° | 0.3° |
| CAR | CAN | CAJ | H17 | 0.4° | 0.2° |
| CAN | CAR | CAF | H19 | 180.0° | 180.0° |
| CAN | CAR | CAF | H20 | 60.0° | 60.0° |
| CAN | CAR | CAF | H21 | 60.0° | 60.0° |
| CAN | CAR | CAE | H22 | 51.1° | 60.0° |
| CAN | CAR | CAE | H23 | 171.0° | 180.0° |
| CAN | CAR | CAE | H24 | 69.0° | 60.1° |
| CAO | CAN | CAR | CAE | 112.2° | 120.5° |
| CAN | CAO | CAM | CAK | 177.1° | 179.7° |
| CAN | CAO | CAM | CAQ | 179.3° | 179.7° |
| CAN | CAO | CAK | OAG | 85.8° | 90.3° |
| CAN | CAO | CAK | OAH | 93.9° | 89.5° |
| CAO | CAN | CAJ | H17 | 178.6° | 179.7° |
| CAO | CAN | CAR | H18 | 3.5° | 0.6° |
| CAE | CAR | CAF | H19 | 49.7° | 60.0° |
| CAE | CAR | CAF | H20 | 169.7° | 180.0° |
| CAE | CAR | CAF | H21 | 70.3° | 60.0° |
| CAR | CAE | H22 | H23 | 120.0° | 120.0° |
| CAR | CAE | H22 | H24 | 120.0° | 120.0° |
| CAR | CAE | H23 | H24 | 120.0° | 119.9° |
| CAO | CAM | CAQ | CAD | 121.7° | 120.0° |
| CAO | CAM | CAQ | CAC | 110.3° | 120.0° |
| CAM | CAO | CAK | OAG | 91.4° | 90.0° |
| CAM | CAO | CAK | OAH | 88.9° | 90.3° |
| CAO | CAM | CAQ | H2 | 4.8° | 0.0° |
| CAO | CAM | CAI | H9 | 178.8° | 180.0° |
| CAQ | CAM | CAO | CAK | 2.2° | 0.0° |
| CAM | CAQ | CAD | CAC | 127.3° | 120.0° |
| CAM | CAQ | CAD | H2 | 116.6° | 120.0° |
| CAM | CAQ | CAC | H2 | 115.3° | 120.0° |
| CAM | CAQ | CAD | H3 | 180.0° | 60.0° |
| CAM | CAQ | CAD | H4 | 60.0° | 180.0° |
| CAM | CAQ | CAD | H5 | 60.0° | 60.0° |
| CAM | CAQ | CAC | H6 | 180.0° | 60.0° |
| CAM | CAQ | CAC | H7 | 60.0° | 180.0° |
| CAM | CAQ | CAC | H8 | 60.0° | 60.0° |
| CAQ | CAM | CAI | H9 | 0.2° | 0.0° |
| CAO | CAK | OAG | OAH | 179.7° | 179.8° |
| CAO | CAK | OAH | H1 | 179.6° | 179.7° |
| CAD | CAQ | CAC | H2 | 116.6° | 120.0° |
| CAQ | CAD | H3 | H4 | 120.0° | 120.1° |
| CAQ | CAD | H3 | H5 | 120.0° | 120.0° |
| CAQ | CAD | H4 | H5 | 119.9° | 120.0° |
| CAD | CAQ | CAC | H6 | 51.9° | 180.0° |
| CAD | CAQ | CAC | H7 | 68.1° | 60.0° |
| CAD | CAQ | CAC | H8 | 171.9° | 60.0° |
| CAC | CAQ | CAD | H3 | 52.8° | 60.1° |
| CAC | CAQ | CAD | H4 | 172.8° | 60.0° |
| CAC | CAQ | CAD | H5 | 67.3° | 180.0° |
| CAQ | CAC | H6 | H7 | 120.0° | 120.0° |
| CAQ | CAC | H6 | H8 | 120.0° | 120.0° |
| CAQ | CAC | H7 | H8 | 120.0° | 120.0° |
| OAG | CAK | OAH | H1 | 0.0° | 0.0° |
| H2 | CAQ | CAD | H3 | 63.4° | 180.0° |
| H2 | CAQ | CAD | H4 | 56.6° | 60.0° |
| H2 | CAQ | CAD | H5 | 176.6° | 60.0° |
| H2 | CAQ | CAC | H6 | 64.7° | 60.1° |
| H2 | CAQ | CAC | H7 | 175.3° | 59.9° |
| H2 | CAQ | CAC | H8 | 55.3° | 180.0° |
| H3 | CAD | H4 | H5 | 120.0° | 119.9° |
| H6 | CAC | H7 | H8 | 120.0° | 120.0° |
| H10 | CAP | CAB | H11 | 67.3° | 60.0° |
| H10 | CAP | CAB | H12 | 172.7° | 60.0° |
| H10 | CAP | CAB | H13 | 52.7° | NaN° |
| H10 | CAP | CAA | H14 | 67.4° | 60.0° |
| H10 | CAP | CAA | H15 | 52.6° | 60.0° |
| H10 | CAP | CAA | H16 | 172.6° | 180.0° |
| H11 | CAB | H12 | H13 | 120.0° | 120.0° |
| H14 | CAA | H15 | H16 | 120.0° | 120.0° |
| H18 | CAR | CAF | H19 | 65.1° | 60.0° |
| H18 | CAR | CAF | H20 | 54.9° | 60.0° |
| H18 | CAR | CAF | H21 | 174.9° | 180.0° |
| H18 | CAR | CAE | H22 | 64.9° | 60.0° |
| H18 | CAR | CAE | H23 | 55.0° | 60.1° |
| H18 | CAR | CAE | H24 | 175.0° | 180.0° |
| H19 | CAF | H20 | H21 | 120.0° | 120.0° |
| H22 | CAE | H23 | H24 | 120.0° | 120.1° |
