C69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | OAA | sing | 1.43Å | 1.43Å | |
| OAA | CAD | sing | 1.36Å | 1.36Å | |
| SAS | CAG | sing | 1.84Å | 1.83Å | |
| SAS | CAR | sing | 1.84Å | 1.82Å | |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | NAF | sing | 1.47Å | 1.47Å | |
| CAG | CAH | sing | 1.51Å | 1.53Å | |
| OAW | CAQ | doub | 1.21Å | 1.23Å | |
| CAL | OAM | sing | 1.43Å | 1.43Å | |
| CAR | CAQ | sing | 1.52Å | 1.53Å | |
| CAQ | NAF | sing | 1.33Å | 1.33Å | |
| NAF | CAE | sing | 1.40Å | 1.33Å | |
| CAE | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | OAM | sing | 1.36Å | 1.36Å | |
| CAT | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | BRA | sing | 1.89Å | 1.90Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAV | H14 | sing | 1.08Å | 1.08Å | |
| CAU | H15 | sing | 1.08Å | 1.08Å | |
| CAT | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | OAA | CAD | 109.7° | 117.0° |
| OAA | CAB | H1 | 109.5° | 109.4° |
| OAA | CAB | H2 | 109.4° | 109.5° |
| OAA | CAB | H3 | 109.4° | 109.5° |
| OAA | CAD | CAE | 120.1° | 120.0° |
| OAA | CAD | CAC | 118.8° | 120.1° |
| CAG | SAS | CAR | 94.9° | 94.2° |
| SAS | CAG | NAF | 104.8° | 103.2° |
| SAS | CAG | CAH | 111.2° | 110.7° |
| SAS | CAG | H12 | 107.2° | 110.7° |
| SAS | CAR | CAQ | 100.9° | 102.2° |
| SAS | CAR | H10 | 111.5° | 110.9° |
| SAS | CAR | H11 | 111.6° | 111.0° |
| CAE | CAD | CAC | 120.8° | 119.9° |
| CAD | CAE | NAF | 120.4° | 120.1° |
| CAD | CAE | CAP | 118.3° | 119.9° |
| CAD | CAC | CAN | 120.3° | 120.0° |
| CAD | CAC | H4 | 119.8° | 120.0° |
| NAF | CAG | CAH | 111.3° | 110.8° |
| CAG | NAF | CAQ | 116.1° | 117.9° |
| CAG | NAF | CAE | 121.2° | 121.1° |
| NAF | CAG | H12 | 111.5° | 110.4° |
| CAG | CAH | CAT | 119.1° | 120.0° |
| CAG | CAH | CAI | 121.6° | 120.0° |
| CAH | CAG | H12 | 110.7° | 110.8° |
| OAW | CAQ | CAR | 120.5° | 121.8° |
| OAW | CAQ | NAF | 122.4° | 121.8° |
| CAL | OAM | CAN | 108.2° | 117.0° |
| OAM | CAL | H5 | 109.5° | 109.4° |
| OAM | CAL | H6 | 109.5° | 109.5° |
| OAM | CAL | H7 | 109.4° | 109.5° |
| CAR | CAQ | NAF | 117.0° | 116.4° |
| CAQ | CAR | H10 | 111.6° | 110.9° |
| CAQ | CAR | H11 | 111.5° | 110.9° |
| CAQ | NAF | CAE | 121.8° | 121.0° |
| NAF | CAE | CAP | 119.5° | 120.0° |
| CAE | CAP | CAO | 121.4° | 120.0° |
| CAE | CAP | H9 | 119.3° | 120.0° |
| CAC | CAN | CAO | 119.4° | 120.1° |
| CAC | CAN | OAM | 119.7° | 119.9° |
| CAN | CAC | H4 | 119.8° | 120.0° |
| CAP | CAO | CAN | 119.7° | 120.1° |
| CAP | CAO | H8 | 120.1° | 120.0° |
| CAO | CAP | H9 | 119.3° | 120.0° |
| CAO | CAN | OAM | 120.9° | 120.0° |
| CAN | CAO | H8 | 120.1° | 120.0° |
| CAH | CAT | CAU | 120.6° | 120.0° |
| CAT | CAH | CAI | 119.3° | 120.0° |
| CAH | CAT | H16 | 119.7° | 120.0° |
| CAT | CAU | CAV | 119.7° | 120.0° |
| CAT | CAU | H15 | 120.1° | 120.0° |
| CAU | CAT | H16 | 119.7° | 120.0° |
| CAH | CAI | CAJ | 120.3° | 120.0° |
| CAH | CAI | H13 | 119.8° | 120.0° |
| CAU | CAV | CAJ | 120.1° | 120.0° |
| CAU | CAV | H14 | 120.0° | 120.1° |
| CAV | CAU | H15 | 120.2° | 119.9° |
| CAI | CAJ | CAV | 119.9° | 119.9° |
| CAI | CAJ | BRA | 121.1° | 120.0° |
| CAJ | CAI | H13 | 119.9° | 120.0° |
| CAV | CAJ | BRA | 118.9° | 120.0° |
| CAJ | CAV | H14 | 120.0° | 119.9° |
| H1 | CAB | H2 | 109.5° | 109.5° |
| H1 | CAB | H3 | 109.5° | 109.4° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H5 | CAL | H6 | 109.5° | 109.5° |
| H5 | CAL | H7 | 109.5° | 109.5° |
| H6 | CAL | H7 | 109.5° | 109.5° |
| H10 | CAR | H11 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | OAA | CAD | CAE | 91.0° | 180.0° |
| CAB | OAA | CAD | CAC | 82.4° | 0.2° |
| OAA | CAB | H1 | H2 | 120.0° | 120.0° |
| OAA | CAB | H1 | H3 | 120.0° | 119.9° |
| OAA | CAB | H2 | H3 | 120.0° | 120.0° |
| OAA | CAD | CAE | CAC | 173.2° | 179.8° |
| OAA | CAD | CAE | NAF | 23.7° | 0.0° |
| OAA | CAD | CAE | CAP | 171.5° | 179.8° |
| OAA | CAD | CAC | CAN | 172.1° | 180.0° |
| CAD | OAA | CAB | H1 | 180.0° | 60.0° |
| CAD | OAA | CAB | H2 | 60.0° | 180.0° |
| CAD | OAA | CAB | H3 | 60.0° | 59.9° |
| OAA | CAD | CAC | H4 | 7.9° | 0.0° |
| SAS | CAG | NAF | CAH | 120.3° | 118.5° |
| SAS | CAG | NAF | H12 | 115.6° | 118.4° |
| SAS | CAG | CAH | H12 | 119.0° | 123.2° |
| CAG | SAS | CAR | CAQ | 22.5° | 21.4° |
| SAS | CAG | NAF | CAQ | 7.7° | 16.5° |
| SAS | CAG | NAF | CAE | 161.8° | 163.4° |
| SAS | CAG | CAH | CAT | 98.0° | 63.6° |
| SAS | CAG | CAH | CAI | 82.9° | 116.1° |
| CAG | SAS | CAR | H10 | 96.1° | 96.8° |
| CAG | SAS | CAR | H11 | 141.1° | 139.6° |
| CAR | SAS | CAG | NAF | 18.6° | 21.7° |
| CAR | SAS | CAG | CAH | 101.8° | 140.3° |
| SAS | CAR | CAQ | OAW | 152.6° | 163.8° |
| SAS | CAR | CAQ | H10 | 118.6° | 118.2° |
| SAS | CAR | CAQ | H11 | 118.6° | 118.3° |
| SAS | CAR | CAQ | NAF | 23.1° | 16.1° |
| SAS | CAR | H10 | H11 | 124.0° | 123.7° |
| CAR | SAS | CAG | H12 | 137.1° | 96.4° |
| CAD | CAE | NAF | CAG | 3.4° | 83.6° |
| CAD | CAE | NAF | CAQ | 165.5° | 96.5° |
| CAD | CAE | NAF | CAP | 164.6° | 179.8° |
| CAE | CAD | CAC | CAN | 1.2° | 0.2° |
| CAD | CAE | CAP | CAO | 1.1° | 0.5° |
| CAE | CAD | CAC | H4 | 178.8° | 179.8° |
| CAD | CAE | CAP | H9 | 178.9° | 179.7° |
| CAC | CAD | CAE | NAF | 163.1° | 179.7° |
| CAC | CAD | CAE | CAP | 1.7° | 0.5° |
| CAD | CAC | CAN | H4 | 180.0° | 180.0° |
| CAD | CAC | CAN | CAO | 0.2° | 0.0° |
| CAD | CAC | CAN | OAM | 179.7° | 180.0° |
| NAF | CAG | CAH | H12 | 124.6° | 122.9° |
| CAG | NAF | CAQ | OAW | 164.9° | 179.9° |
| CAG | NAF | CAQ | CAR | 10.8° | 0.2° |
| CAG | NAF | CAQ | CAE | 169.4° | 179.8° |
| CAG | NAF | CAE | CAP | 161.2° | 96.6° |
| NAF | CAG | CAH | CAT | 145.6° | 50.3° |
| NAF | CAG | CAH | CAI | 33.5° | 130.0° |
| CAH | CAG | NAF | CAQ | 112.5° | 135.0° |
| CAH | CAG | NAF | CAE | 78.0° | 44.8° |
| CAG | CAH | CAT | CAI | 179.2° | 179.7° |
| CAG | CAH | CAT | CAU | 178.3° | 179.8° |
| CAG | CAH | CAI | CAJ | 178.5° | 179.9° |
| CAG | CAH | CAI | H13 | 1.5° | 0.1° |
| CAG | CAH | CAT | H16 | 1.7° | 0.0° |
| OAW | CAQ | CAR | NAF | 175.7° | 179.9° |
| OAW | CAQ | NAF | CAE | 4.6° | 0.3° |
| OAW | CAQ | CAR | H10 | 88.8° | 78.0° |
| OAW | CAQ | CAR | H11 | 34.0° | 45.5° |
| CAL | OAM | CAN | CAC | 86.2° | 180.0° |
| CAL | OAM | CAN | CAO | 93.7° | 0.0° |
| OAM | CAL | H5 | H6 | 120.0° | 120.0° |
| OAM | CAL | H5 | H7 | 120.0° | 120.0° |
| OAM | CAL | H6 | H7 | 119.9° | 120.1° |
| CAR | CAQ | NAF | CAE | 179.8° | 179.7° |
| CAQ | CAR | H10 | H11 | 124.0° | 123.5° |
| CAQ | NAF | CAE | CAP | 29.9° | 83.2° |
| NAF | CAQ | CAR | H10 | 95.5° | 102.1° |
| NAF | CAQ | CAR | H11 | 141.7° | 134.5° |
| CAQ | NAF | CAG | H12 | 123.3° | 101.9° |
| NAF | CAE | CAP | CAO | 163.8° | 179.7° |
| NAF | CAE | CAP | H9 | 16.2° | 0.1° |
| CAE | NAF | CAG | H12 | 46.2° | 78.3° |
| CAE | CAP | CAO | H9 | 180.0° | 179.8° |
| CAE | CAP | CAO | CAN | 0.1° | 0.2° |
| CAE | CAP | CAO | H8 | 179.9° | 179.8° |
| CAC | CAN | CAO | CAP | 0.4° | 0.0° |
| CAC | CAN | CAO | OAM | 179.9° | 180.0° |
| CAC | CAN | CAO | H8 | 179.6° | 180.0° |
| CAP | CAO | CAN | H8 | 180.0° | 180.0° |
| CAP | CAO | CAN | OAM | 179.7° | 180.0° |
| CAO | CAN | CAC | H4 | 179.8° | 180.0° |
| CAN | CAO | CAP | H9 | 179.9° | 180.0° |
| OAM | CAN | CAC | H4 | 0.3° | 0.0° |
| CAN | OAM | CAL | H5 | 180.0° | 60.0° |
| CAN | OAM | CAL | H6 | 60.0° | 180.0° |
| CAN | OAM | CAL | H7 | 60.0° | 60.0° |
| OAM | CAN | CAO | H8 | 0.2° | 0.1° |
| CAH | CAT | CAU | H16 | 180.0° | 179.8° |
| CAH | CAT | CAU | CAV | 0.3° | 0.5° |
| CAT | CAH | CAI | CAJ | 0.6° | 0.3° |
| CAT | CAH | CAG | H12 | 21.1° | 173.2° |
| CAT | CAH | CAI | H13 | 179.4° | 179.8° |
| CAH | CAT | CAU | H15 | 179.6° | 179.7° |
| CAU | CAT | CAH | CAI | 0.9° | 0.5° |
| CAT | CAU | CAV | H15 | 180.0° | 179.8° |
| CAT | CAU | CAV | CAJ | 0.5° | 0.2° |
| CAT | CAU | CAV | H14 | 179.5° | 179.7° |
| CAH | CAI | CAJ | H13 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAV | 0.2° | 0.0° |
| CAH | CAI | CAJ | BRA | 179.1° | 180.0° |
| CAI | CAH | CAG | H12 | 158.1° | 7.1° |
| CAI | CAH | CAT | H16 | 179.1° | 179.7° |
| CAU | CAV | CAJ | CAI | 0.8° | 0.1° |
| CAU | CAV | CAJ | H14 | 180.0° | 179.9° |
| CAU | CAV | CAJ | BRA | 178.6° | 180.0° |
| CAV | CAU | CAT | H16 | 179.7° | 179.7° |
| CAI | CAJ | CAV | BRA | 179.3° | 180.0° |
| CAI | CAJ | CAV | H14 | 179.2° | 180.0° |
| CAV | CAJ | CAI | H13 | 179.8° | 179.9° |
| CAJ | CAV | CAU | H15 | 179.5° | 180.0° |
| BRA | CAJ | CAI | H13 | 0.9° | 0.0° |
| BRA | CAJ | CAV | H14 | 1.4° | 0.0° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H5 | CAL | H6 | H7 | 120.0° | 120.0° |
| H8 | CAO | CAP | H9 | 0.1° | 0.0° |
| H14 | CAV | CAU | H15 | 0.5° | 0.1° |
| H15 | CAU | CAT | H16 | 0.4° | 0.1° |
