69H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.51Å | 1.52Å | |
| CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAJ | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | OAD | sing | 1.36Å | 1.43Å | |
| OAD | CAC | sing | 1.36Å | 1.42Å | |
| CAC | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAM | sing | 1.38Å | 1.36Å | Aromatic |
| OAA | CAB | sing | 1.36Å | 1.41Å | |
| CAB | CAH | doub | 1.39Å | 1.35Å | Aromatic |
| CAM | FAQ | sing | 1.35Å | 1.36Å | |
| CAM | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAU | sing | 1.53Å | 1.48Å | |
| CAL | CAP | sing | 1.51Å | 1.51Å | |
| CAS | CAR | sing | 1.53Å | 1.58Å | |
| CAS | CAT | sing | 1.53Å | 1.54Å | |
| CAU | CAT | sing | 1.53Å | 1.49Å | |
| CAR | CAP | sing | 1.53Å | 1.55Å | |
| CAV | H1 | sing | 1.09Å | 1.10Å | |
| CAV | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAU | H4 | sing | 1.09Å | 1.10Å | |
| CAU | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAS | H8 | sing | 1.09Å | 1.10Å | |
| CAS | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| OAA | H16 | sing | 0.97Å | 0.95Å | |
| CAJ | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å | |
| CAO | H19 | sing | 1.08Å | 1.08Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAG | H21 | sing | 1.09Å | 1.10Å | |
| CAG | H22 | sing | 1.09Å | 1.10Å | |
| CAG | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAK | CAF | 119.4° | 120.1° |
| CAK | CAO | CAN | 120.3° | 120.2° |
| CAK | CAO | H19 | 119.8° | 119.9° |
| CAO | CAK | H20 | 120.3° | 120.0° |
| CAK | CAF | CAG | 120.3° | 120.0° |
| CAK | CAF | CAE | 120.1° | 120.0° |
| CAF | CAK | H20 | 120.3° | 120.0° |
| CAO | CAN | CAJ | 120.4° | 120.0° |
| CAO | CAN | H18 | 119.8° | 120.0° |
| CAN | CAO | H19 | 119.9° | 119.9° |
| CAG | CAF | CAE | 119.5° | 120.0° |
| CAF | CAG | H21 | 109.5° | 109.4° |
| CAF | CAG | H22 | 109.5° | 109.5° |
| CAF | CAG | H23 | 109.5° | 109.5° |
| CAF | CAE | CAJ | 120.3° | 119.8° |
| CAF | CAE | OAD | 118.5° | 120.0° |
| CAN | CAJ | CAE | 119.5° | 120.0° |
| CAN | CAJ | H17 | 120.3° | 120.0° |
| CAJ | CAN | H18 | 119.8° | 120.0° |
| CAJ | CAE | OAD | 121.3° | 120.1° |
| CAE | CAJ | H17 | 120.3° | 120.0° |
| CAE | OAD | CAC | 116.4° | 117.9° |
| OAD | CAC | CAI | 119.3° | 120.1° |
| OAD | CAC | CAB | 120.3° | 120.0° |
| CAI | CAC | CAB | 120.4° | 119.9° |
| CAC | CAI | CAM | 119.7° | 119.9° |
| CAC | CAI | H14 | 120.1° | 120.0° |
| CAC | CAB | OAA | 120.5° | 120.1° |
| CAC | CAB | CAH | 119.9° | 119.8° |
| CAI | CAM | FAQ | 119.1° | 119.9° |
| CAI | CAM | CAL | 120.0° | 120.2° |
| CAM | CAI | H14 | 120.2° | 120.0° |
| OAA | CAB | CAH | 119.6° | 120.1° |
| CAB | OAA | H16 | 109.5° | 114.0° |
| CAB | CAH | CAL | 119.7° | 120.1° |
| CAB | CAH | H15 | 120.1° | 119.9° |
| FAQ | CAM | CAL | 120.9° | 119.9° |
| CAM | CAL | CAH | 120.4° | 120.1° |
| CAM | CAL | CAP | 120.4° | 120.0° |
| CAH | CAL | CAP | 119.2° | 119.9° |
| CAL | CAH | H15 | 120.2° | 120.0° |
| CAV | CAU | CAT | 116.5° | 109.4° |
| CAU | CAV | H1 | 109.5° | 109.5° |
| CAU | CAV | H2 | 109.5° | 109.4° |
| CAU | CAV | H3 | 109.5° | 109.5° |
| CAV | CAU | H4 | 107.7° | 109.5° |
| CAV | CAU | H5 | 107.7° | 109.5° |
| CAL | CAP | CAR | 118.8° | 109.4° |
| CAL | CAP | H12 | 107.1° | 109.5° |
| CAL | CAP | H13 | 107.1° | 109.5° |
| CAR | CAS | CAT | 116.1° | 109.4° |
| CAS | CAR | CAP | 118.6° | 109.5° |
| CAR | CAS | H8 | 107.8° | 109.5° |
| CAR | CAS | H9 | 107.8° | 109.4° |
| CAS | CAR | H10 | 107.2° | 109.5° |
| CAS | CAR | H11 | 107.1° | 109.5° |
| CAS | CAT | CAU | 117.7° | 109.4° |
| CAS | CAT | H6 | 107.4° | 109.5° |
| CAS | CAT | H7 | 107.3° | 109.5° |
| CAT | CAS | H8 | 107.8° | 109.5° |
| CAT | CAS | H9 | 107.8° | 109.5° |
| CAT | CAU | H4 | 107.7° | 109.5° |
| CAT | CAU | H5 | 107.7° | 109.5° |
| CAU | CAT | H6 | 107.4° | 109.5° |
| CAU | CAT | H7 | 107.4° | 109.4° |
| CAP | CAR | H10 | 107.1° | 109.5° |
| CAP | CAR | H11 | 107.2° | 109.5° |
| CAR | CAP | H12 | 107.1° | 109.4° |
| CAR | CAP | H13 | 107.1° | 109.5° |
| H1 | CAV | H2 | 109.5° | 109.5° |
| H1 | CAV | H3 | 109.5° | 109.5° |
| H2 | CAV | H3 | 109.5° | 109.5° |
| H4 | CAU | H5 | 109.4° | 109.5° |
| H6 | CAT | H7 | 109.5° | 109.5° |
| H8 | CAS | H9 | 109.5° | 109.5° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H12 | CAP | H13 | 109.4° | 109.5° |
| H21 | CAG | H22 | 109.5° | 109.5° |
| H21 | CAG | H23 | 109.5° | 109.5° |
| H22 | CAG | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAK | CAF | H20 | 180.0° | 179.7° |
| CAK | CAO | CAN | H19 | 180.0° | 180.0° |
| CAO | CAK | CAF | CAG | 179.9° | 180.0° |
| CAO | CAK | CAF | CAE | 0.3° | 0.6° |
| CAK | CAO | CAN | CAJ | 0.2° | 0.0° |
| CAK | CAO | CAN | H18 | 179.8° | 180.0° |
| CAF | CAK | CAO | CAN | 0.4° | 0.3° |
| CAK | CAF | CAG | CAE | 179.8° | 179.5° |
| CAK | CAF | CAE | CAJ | 0.1° | 0.5° |
| CAK | CAF | CAE | OAD | 179.9° | 179.7° |
| CAF | CAK | CAO | H19 | 179.6° | 179.7° |
| CAK | CAF | CAG | H21 | 89.9° | 90.0° |
| CAK | CAF | CAG | H22 | 150.1° | 150.0° |
| CAK | CAF | CAG | H23 | 30.1° | 30.0° |
| CAO | CAN | CAJ | H18 | 180.0° | 180.0° |
| CAO | CAN | CAJ | CAE | 0.1° | 0.0° |
| CAO | CAN | CAJ | H17 | 179.9° | 179.9° |
| CAN | CAO | CAK | H20 | 179.6° | 180.0° |
| CAG | CAF | CAE | CAJ | 179.9° | 180.0° |
| CAG | CAF | CAE | OAD | 0.1° | 0.2° |
| CAG | CAF | CAK | H20 | 0.1° | 0.3° |
| CAF | CAG | H21 | H22 | 120.0° | 120.0° |
| CAF | CAG | H21 | H23 | 120.0° | 120.0° |
| CAF | CAG | H22 | H23 | 120.0° | 120.0° |
| CAF | CAE | CAJ | CAN | 0.1° | 0.3° |
| CAF | CAE | CAJ | OAD | 179.9° | 179.7° |
| CAF | CAE | OAD | CAC | 177.1° | 174.6° |
| CAF | CAE | CAJ | H17 | 179.9° | 179.8° |
| CAE | CAF | CAK | H20 | 179.7° | 179.7° |
| CAE | CAF | CAG | H21 | 89.9° | 90.5° |
| CAE | CAF | CAG | H22 | 30.1° | 29.4° |
| CAE | CAF | CAG | H23 | 150.1° | 149.5° |
| CAN | CAJ | CAE | H17 | 180.0° | 180.0° |
| CAN | CAJ | CAE | OAD | 179.9° | 180.0° |
| CAJ | CAN | CAO | H19 | 179.8° | 180.0° |
| CAJ | CAE | OAD | CAC | 2.9° | 5.6° |
| CAE | CAJ | CAN | H18 | 179.9° | 180.0° |
| CAE | OAD | CAC | CAI | 97.7° | 99.0° |
| CAE | OAD | CAC | CAB | 83.1° | 81.3° |
| OAD | CAE | CAJ | H17 | 0.1° | 0.0° |
| OAD | CAC | CAI | CAB | 179.2° | 179.7° |
| OAD | CAC | CAI | CAM | 179.6° | 180.0° |
| OAD | CAC | CAB | OAA | 0.8° | 0.1° |
| OAD | CAC | CAB | CAH | 179.3° | 179.9° |
| OAD | CAC | CAI | H14 | 0.4° | 0.1° |
| CAC | CAI | CAM | H14 | 180.0° | 180.0° |
| CAI | CAC | CAB | OAA | 179.9° | 179.8° |
| CAI | CAC | CAB | CAH | 0.1° | 0.2° |
| CAC | CAI | CAM | FAQ | 179.8° | 180.0° |
| CAC | CAI | CAM | CAL | 0.5° | 0.1° |
| CAB | CAC | CAI | CAM | 0.4° | 0.3° |
| CAC | CAB | OAA | CAH | 180.0° | 180.0° |
| CAC | CAB | CAH | CAL | 0.2° | 0.0° |
| CAB | CAC | CAI | H14 | 179.6° | 179.8° |
| CAC | CAB | CAH | H15 | 179.8° | 180.0° |
| CAC | CAB | OAA | H16 | 180.0° | 89.9° |
| CAI | CAM | FAQ | CAL | 179.7° | 180.0° |
| CAI | CAM | CAL | CAH | 0.2° | 0.2° |
| CAI | CAM | CAL | CAP | 179.8° | 180.0° |
| OAA | CAB | CAH | CAL | 179.8° | 180.0° |
| OAA | CAB | CAH | H15 | 0.2° | 0.0° |
| CAB | CAH | CAL | CAM | 0.1° | 0.3° |
| CAB | CAH | CAL | H15 | 180.0° | 180.0° |
| CAB | CAH | CAL | CAP | 179.9° | 179.9° |
| CAH | CAB | OAA | H16 | 0.0° | 90.1° |
| FAQ | CAM | CAL | CAH | 179.9° | 179.7° |
| FAQ | CAM | CAL | CAP | 0.0° | 0.1° |
| FAQ | CAM | CAI | H14 | 0.2° | 0.0° |
| CAM | CAL | CAH | CAP | 180.0° | 179.8° |
| CAM | CAL | CAP | CAR | 61.0° | 80.1° |
| CAM | CAL | CAP | H12 | 177.7° | 160.0° |
| CAM | CAL | CAP | H13 | 60.3° | 39.9° |
| CAL | CAM | CAI | H14 | 179.5° | 180.0° |
| CAM | CAL | CAH | H15 | 179.8° | 179.8° |
| CAH | CAL | CAP | CAR | 119.0° | 99.8° |
| CAH | CAL | CAP | H12 | 2.3° | 20.2° |
| CAH | CAL | CAP | H13 | 119.6° | 140.3° |
| CAV | CAU | CAT | CAS | 26.6° | NaN° |
| CAV | CAU | CAT | H4 | 121.0° | 120.0° |
| CAV | CAU | CAT | H5 | 121.0° | 120.0° |
| CAU | CAV | H1 | H2 | 120.0° | 119.9° |
| CAU | CAV | H1 | H3 | 120.0° | 120.1° |
| CAU | CAV | H2 | H3 | 120.0° | 120.0° |
| CAV | CAU | H4 | H5 | 116.8° | 120.0° |
| CAV | CAU | CAT | H6 | 94.6° | 60.0° |
| CAV | CAU | CAT | H7 | 147.8° | 60.0° |
| CAL | CAP | CAR | CAS | 73.3° | 180.0° |
| CAL | CAP | CAR | H12 | 121.4° | 120.0° |
| CAL | CAP | CAR | H13 | 121.3° | 120.0° |
| CAL | CAP | CAR | H10 | 48.1° | 60.0° |
| CAL | CAP | CAR | H11 | 165.5° | 60.0° |
| CAL | CAP | H12 | H13 | 115.8° | 120.1° |
| CAP | CAL | CAH | H15 | 0.1° | 0.0° |
| CAR | CAS | CAT | H8 | 121.0° | 120.0° |
| CAR | CAS | CAT | H9 | 121.0° | 120.0° |
| CAR | CAS | CAT | CAU | 146.6° | NaN° |
| CAS | CAR | CAP | H10 | 121.3° | 120.0° |
| CAS | CAR | CAP | H11 | 121.3° | 120.0° |
| CAR | CAS | CAT | H6 | 92.2° | 60.0° |
| CAR | CAS | CAT | H7 | 25.4° | 60.0° |
| CAR | CAS | H8 | H9 | 117.0° | 120.0° |
| CAS | CAR | H10 | H11 | 115.9° | 120.0° |
| CAS | CAR | CAP | H12 | 48.1° | 60.0° |
| CAS | CAR | CAP | H13 | 165.4° | 60.0° |
| CAS | CAT | CAU | H6 | 121.2° | 120.0° |
| CAS | CAT | CAU | H7 | 121.1° | 120.0° |
| CAT | CAS | CAR | CAP | 136.5° | 180.0° |
| CAS | CAT | CAU | H4 | 94.4° | 60.0° |
| CAS | CAT | CAU | H5 | 147.7° | 60.0° |
| CAS | CAT | H6 | H7 | 116.2° | 120.1° |
| CAT | CAS | H8 | H9 | 117.0° | 120.1° |
| CAT | CAS | CAR | H10 | 102.2° | 60.0° |
| CAT | CAS | CAR | H11 | 15.2° | 60.0° |
| CAT | CAU | CAV | H1 | 180.0° | 60.0° |
| CAT | CAU | CAV | H2 | 60.0° | 180.0° |
| CAT | CAU | CAV | H3 | 60.0° | 60.0° |
| CAT | CAU | H4 | H5 | 116.8° | 120.0° |
| CAU | CAT | H6 | H7 | 116.3° | 120.0° |
| CAU | CAT | CAS | H8 | 25.6° | 60.0° |
| CAU | CAT | CAS | H9 | 92.5° | 60.0° |
| CAP | CAR | CAS | H8 | 102.5° | 60.0° |
| CAP | CAR | CAS | H9 | 15.6° | 60.0° |
| CAP | CAR | H10 | H11 | 115.9° | 120.0° |
| CAR | CAP | H12 | H13 | 115.7° | 120.0° |
| H1 | CAV | H2 | H3 | 120.0° | 120.0° |
| H1 | CAV | CAU | H4 | 59.0° | 180.0° |
| H1 | CAV | CAU | H5 | 59.0° | 60.0° |
| H2 | CAV | CAU | H4 | 61.0° | 60.0° |
| H2 | CAV | CAU | H5 | 179.0° | 60.0° |
| H3 | CAV | CAU | H4 | 179.0° | 60.0° |
| H3 | CAV | CAU | H5 | 61.0° | 180.0° |
| H4 | CAU | CAT | H6 | 144.4° | 180.0° |
| H4 | CAU | CAT | H7 | 26.7° | 60.0° |
| H5 | CAU | CAT | H6 | 26.5° | 60.0° |
| H5 | CAU | CAT | H7 | 91.2° | 180.0° |
| H6 | CAT | CAS | H8 | 146.8° | NaN° |
| H6 | CAT | CAS | H9 | 28.7° | 60.0° |
| H7 | CAT | CAS | H8 | 95.6° | 60.0° |
| H7 | CAT | CAS | H9 | 146.4° | NaN° |
| H8 | CAS | CAR | H10 | 18.8° | 180.0° |
| H8 | CAS | CAR | H11 | 136.2° | 60.0° |
| H9 | CAS | CAR | H10 | 136.9° | 60.0° |
| H9 | CAS | CAR | H11 | 105.7° | 180.0° |
| H10 | CAR | CAP | H12 | 169.4° | 180.0° |
| H10 | CAR | CAP | H13 | 73.3° | 60.0° |
| H11 | CAR | CAP | H12 | 73.2° | 60.0° |
| H11 | CAR | CAP | H13 | 44.1° | 180.0° |
| H17 | CAJ | CAN | H18 | 0.1° | 0.0° |
| H18 | CAN | CAO | H19 | 0.2° | 0.0° |
| H19 | CAO | CAK | H20 | 0.3° | 0.0° |
| H21 | CAG | H22 | H23 | 120.0° | 120.0° |
