P57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | CAJ | sing | 1.40Å | 1.38Å | Aromatic |
| CAJ | CAI | sing | 1.48Å | 1.51Å | |
| CAI | NAH | sing | 1.38Å | 1.32Å | Aromatic |
| CAI | CAG | doub | 1.36Å | 1.39Å | Aromatic |
| NAH | CAE | sing | 1.38Å | 1.36Å | Aromatic |
| CAG | CAP | sing | 1.51Å | 1.53Å | |
| CAG | CAF | sing | 1.46Å | 1.42Å | Aromatic |
| CAP | NAQ | sing | 1.46Å | 1.46Å | |
| CAE | CAF | doub | 1.41Å | 1.37Å | Aromatic |
| CAE | CAD | sing | 1.39Å | 1.42Å | Aromatic |
| NAQ | CAU | sing | 1.37Å | 1.33Å | Aromatic |
| NAQ | CAR | sing | 1.35Å | 1.32Å | Aromatic |
| CAU | CAT | doub | 1.35Å | 1.38Å | Aromatic |
| CAF | CAA | sing | 1.40Å | 1.42Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | NAS | doub | 1.31Å | 1.32Å | Aromatic |
| CAT | NAS | sing | 1.34Å | 1.33Å | Aromatic |
| CAA | CAB | doub | 1.37Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAT | H13 | sing | 1.08Å | 1.08Å | |
| CAU | H14 | sing | 1.08Å | 1.08Å | |
| NAH | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAM | CAN | 121.3° | 120.3° |
| CAM | CAL | CAK | 120.7° | 120.2° |
| CAM | CAL | H6 | 119.7° | 119.9° |
| CAL | CAM | H7 | 119.4° | 119.8° |
| CAM | CAN | CAO | 118.3° | 120.1° |
| CAN | CAM | H7 | 119.4° | 119.8° |
| CAM | CAN | H8 | 120.8° | 120.0° |
| CAL | CAK | CAJ | 117.9° | 119.9° |
| CAL | CAK | H5 | 121.0° | 120.1° |
| CAK | CAL | H6 | 119.7° | 119.9° |
| CAN | CAO | CAJ | 120.3° | 119.9° |
| CAO | CAN | H8 | 120.9° | 119.9° |
| CAN | CAO | H9 | 119.8° | 120.1° |
| CAK | CAJ | CAO | 121.4° | 119.7° |
| CAK | CAJ | CAI | 119.8° | 120.1° |
| CAJ | CAK | H5 | 121.0° | 120.1° |
| CAO | CAJ | CAI | 118.6° | 120.2° |
| CAJ | CAO | H9 | 119.8° | 120.0° |
| CAJ | CAI | NAH | 123.7° | 125.3° |
| CAJ | CAI | CAG | 127.2° | 125.2° |
| NAH | CAI | CAG | 109.1° | 109.5° |
| CAI | NAH | CAE | 109.8° | 109.8° |
| CAI | NAH | H15 | 125.1° | 125.1° |
| CAI | CAG | CAP | 128.8° | 126.5° |
| CAI | CAG | CAF | 106.1° | 107.0° |
| NAH | CAE | CAF | 108.8° | 107.4° |
| NAH | CAE | CAD | 132.0° | 133.3° |
| CAE | NAH | H15 | 125.1° | 125.1° |
| CAP | CAG | CAF | 125.1° | 126.5° |
| CAG | CAP | NAQ | 112.4° | 109.5° |
| CAG | CAP | H10 | 108.7° | 109.5° |
| CAG | CAP | H11 | 108.7° | 109.5° |
| CAG | CAF | CAE | 106.2° | 106.3° |
| CAG | CAF | CAA | 132.9° | 133.8° |
| CAP | NAQ | CAU | 126.3° | 126.4° |
| CAP | NAQ | CAR | 124.9° | 126.3° |
| NAQ | CAP | H10 | 108.8° | 109.5° |
| NAQ | CAP | H11 | 108.7° | 109.5° |
| CAF | CAE | CAD | 119.1° | 119.3° |
| CAE | CAF | CAA | 120.9° | 119.9° |
| CAE | CAD | CAC | 119.8° | 119.9° |
| CAE | CAD | H4 | 120.1° | 120.1° |
| CAU | NAQ | CAR | 108.8° | 107.2° |
| NAQ | CAU | CAT | 106.8° | 106.8° |
| NAQ | CAU | H14 | 126.6° | 126.6° |
| NAQ | CAR | NAS | 108.8° | 108.6° |
| NAQ | CAR | H12 | 125.6° | 125.7° |
| CAU | CAT | NAS | 106.6° | 108.0° |
| CAU | CAT | H13 | 126.7° | 126.0° |
| CAT | CAU | H14 | 126.6° | 126.6° |
| CAF | CAA | CAB | 120.1° | 119.8° |
| CAF | CAA | H1 | 119.9° | 120.1° |
| CAD | CAC | CAB | 121.2° | 120.7° |
| CAD | CAC | H3 | 119.4° | 119.7° |
| CAC | CAD | H4 | 120.1° | 120.1° |
| CAR | NAS | CAT | 109.0° | 109.3° |
| NAS | CAR | H12 | 125.6° | 125.7° |
| NAS | CAT | H13 | 126.7° | 126.0° |
| CAA | CAB | CAC | 118.8° | 120.5° |
| CAB | CAA | H1 | 120.0° | 120.1° |
| CAA | CAB | H2 | 120.6° | 119.8° |
| CAC | CAB | H2 | 120.6° | 119.8° |
| CAB | CAC | H3 | 119.4° | 119.6° |
| H10 | CAP | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAM | CAN | H7 | 180.0° | 180.0° |
| CAM | CAL | CAK | H6 | 180.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.1° | 0.3° |
| CAM | CAL | CAK | CAJ | 1.7° | 0.0° |
| CAM | CAL | CAK | H5 | 178.2° | 180.0° |
| CAL | CAM | CAN | H8 | 179.9° | 179.9° |
| CAN | CAM | CAL | CAK | 0.2° | 0.0° |
| CAM | CAN | CAO | H8 | 180.0° | 179.8° |
| CAM | CAN | CAO | CAJ | 1.4° | 0.5° |
| CAN | CAM | CAL | H6 | 179.8° | 180.0° |
| CAM | CAN | CAO | H9 | 178.6° | 180.0° |
| CAL | CAK | CAJ | H5 | 180.0° | 180.0° |
| CAL | CAK | CAJ | CAO | 3.1° | 0.2° |
| CAL | CAK | CAJ | CAI | 178.5° | 180.0° |
| CAK | CAL | CAM | H7 | 179.7° | 180.0° |
| CAN | CAO | CAJ | CAK | 3.0° | 0.5° |
| CAN | CAO | CAJ | H9 | 180.0° | 179.5° |
| CAN | CAO | CAJ | CAI | 178.5° | 179.8° |
| CAO | CAN | CAM | H7 | 179.9° | 179.7° |
| CAK | CAJ | CAO | CAI | 175.4° | 179.8° |
| CAK | CAJ | CAI | NAH | 26.1° | 48.0° |
| CAK | CAJ | CAI | CAG | 156.6° | 131.0° |
| CAJ | CAK | CAL | H6 | 178.3° | 179.9° |
| CAK | CAJ | CAO | H9 | 177.0° | 180.0° |
| CAO | CAJ | CAI | NAH | 149.4° | 132.3° |
| CAO | CAJ | CAI | CAG | 27.9° | 48.8° |
| CAO | CAJ | CAK | H5 | 176.8° | 179.8° |
| CAJ | CAO | CAN | H8 | 178.5° | 179.7° |
| CAJ | CAI | NAH | CAG | 177.8° | 179.1° |
| CAJ | CAI | NAH | CAE | 177.8° | 180.0° |
| CAJ | CAI | CAG | CAP | 3.0° | 0.3° |
| CAJ | CAI | CAG | CAF | 178.3° | 179.6° |
| CAI | CAJ | CAK | H5 | 1.5° | 0.0° |
| CAI | CAJ | CAO | H9 | 1.5° | 0.3° |
| CAJ | CAI | NAH | H15 | 2.2° | 0.9° |
| CAI | NAH | CAE | H15 | 180.0° | 179.0° |
| NAH | CAI | CAG | CAP | 179.4° | 179.4° |
| NAH | CAI | CAG | CAF | 0.7° | 0.5° |
| CAI | NAH | CAE | CAF | 0.5° | 0.9° |
| CAI | NAH | CAE | CAD | 178.9° | 179.8° |
| CAG | CAI | NAH | CAE | 0.1° | 0.9° |
| CAI | CAG | CAP | CAF | 178.5° | 179.9° |
| CAI | CAG | CAP | NAQ | 98.1° | 89.6° |
| CAI | CAG | CAF | CAE | 1.0° | 0.0° |
| CAI | CAG | CAF | CAA | 179.9° | 179.3° |
| CAI | CAG | CAP | H10 | 22.4° | 150.4° |
| CAI | CAG | CAP | H11 | 141.5° | 30.5° |
| CAG | CAI | NAH | H15 | 179.9° | 180.0° |
| NAH | CAE | CAF | CAG | 0.9° | 0.6° |
| NAH | CAE | CAF | CAD | 178.6° | 179.4° |
| NAH | CAE | CAF | CAA | 180.0° | 180.0° |
| NAH | CAE | CAD | CAC | 179.1° | 179.5° |
| NAH | CAE | CAD | H4 | 0.9° | 0.5° |
| CAG | CAP | NAQ | H10 | 120.4° | 120.0° |
| CAG | CAP | NAQ | H11 | 120.4° | 120.0° |
| CAP | CAG | CAF | CAE | 179.7° | 180.0° |
| CAG | CAP | NAQ | CAU | 10.6° | 84.9° |
| CAG | CAP | NAQ | CAR | 167.8° | 95.1° |
| CAP | CAG | CAF | CAA | 1.3° | 0.7° |
| CAG | CAP | H10 | H11 | 118.7° | 119.9° |
| CAF | CAG | CAP | NAQ | 83.5° | 90.3° |
| CAG | CAF | CAE | CAA | 179.1° | 179.4° |
| CAG | CAF | CAE | CAD | 179.5° | 180.0° |
| CAG | CAF | CAA | CAB | 179.8° | 179.8° |
| CAG | CAF | CAA | H1 | 0.2° | 0.5° |
| CAF | CAG | CAP | H10 | 156.1° | 29.7° |
| CAF | CAG | CAP | H11 | 37.0° | 149.6° |
| CAP | NAQ | CAU | CAR | 178.5° | 180.0° |
| CAP | NAQ | CAU | CAT | 179.5° | 179.8° |
| CAP | NAQ | CAR | NAS | 179.7° | 180.0° |
| NAQ | CAP | H10 | H11 | 118.7° | 120.0° |
| CAP | NAQ | CAR | H12 | 0.3° | 0.3° |
| CAP | NAQ | CAU | H14 | 0.5° | 0.2° |
| CAF | CAE | CAD | CAC | 0.9° | 0.3° |
| CAE | CAF | CAA | CAB | 1.0° | 0.6° |
| CAE | CAF | CAA | H1 | 179.0° | 179.7° |
| CAF | CAE | CAD | H4 | 179.1° | 179.7° |
| CAF | CAE | NAH | H15 | 179.4° | 180.0° |
| CAD | CAE | CAF | CAA | 1.4° | 0.6° |
| CAE | CAD | CAC | H4 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.0° | 0.0° |
| CAE | CAD | CAC | H3 | 180.0° | 180.0° |
| CAD | CAE | NAH | H15 | 1.1° | 0.7° |
| NAQ | CAU | CAT | H14 | 180.0° | 179.5° |
| CAU | NAQ | CAR | NAS | 1.7° | 0.0° |
| NAQ | CAU | CAT | NAS | 0.1° | 0.4° |
| CAU | NAQ | CAP | H10 | 109.9° | 35.1° |
| CAU | NAQ | CAP | H11 | 131.0° | 155.1° |
| CAU | NAQ | CAR | H12 | 178.2° | 179.7° |
| NAQ | CAU | CAT | H13 | 179.9° | 179.9° |
| CAR | NAQ | CAU | CAT | 1.0° | 0.3° |
| NAQ | CAR | NAS | H12 | 180.0° | 179.7° |
| NAQ | CAR | NAS | CAT | 1.8° | 0.3° |
| CAR | NAQ | CAP | H10 | 71.8° | 144.9° |
| CAR | NAQ | CAP | H11 | 47.3° | 24.9° |
| CAR | NAQ | CAU | H14 | 179.0° | 179.8° |
| CAU | CAT | NAS | CAR | 1.2° | 0.5° |
| CAU | CAT | NAS | H13 | 180.0° | 179.6° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAF | CAA | CAB | CAC | 0.1° | 0.3° |
| CAF | CAA | CAB | H2 | 179.9° | 179.8° |
| CAD | CAC | CAB | CAA | 0.4° | 0.0° |
| CAD | CAC | CAB | H3 | 180.0° | 180.0° |
| CAD | CAC | CAB | H2 | 179.6° | 180.0° |
| CAR | NAS | CAT | H13 | 178.8° | 179.9° |
| CAT | NAS | CAR | H12 | 178.1° | 180.0° |
| NAS | CAT | CAU | H14 | 179.9° | 180.0° |
| CAA | CAB | CAC | H2 | 180.0° | 180.0° |
| CAA | CAB | CAC | H3 | 179.6° | 180.0° |
| CAC | CAB | CAA | H1 | 179.9° | 180.0° |
| CAB | CAC | CAD | H4 | 180.0° | 180.0° |
| H1 | CAA | CAB | H2 | 0.1° | 0.0° |
| H2 | CAB | CAC | H3 | 0.4° | 0.0° |
| H3 | CAC | CAD | H4 | 0.0° | 0.0° |
| H5 | CAK | CAL | H6 | 1.7° | 0.0° |
| H6 | CAL | CAM | H7 | 0.2° | 0.0° |
| H7 | CAM | CAN | H8 | 0.1° | 0.1° |
| H8 | CAN | CAO | H9 | 1.5° | 0.2° |
| H13 | CAT | CAU | H14 | 0.1° | 0.4° |
