E58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAG | NAF | doub | 1.22Å | 1.39Å | |
| CAC | CAD | sing | 1.40Å | 1.33Å | Aromatic |
| CAC | CAB | doub | 1.35Å | 1.33Å | Aromatic |
| CAD | CAE | doub | 1.37Å | 1.33Å | Aromatic |
| CAS | OAR | sing | 1.43Å | 1.44Å | |
| NAF | CAB | sing | 1.48Å | 1.32Å | |
| NAF | OAH | sing | 1.22Å | 1.42Å | |
| OAV | CAT | sing | 1.35Å | 1.35Å | |
| OAV | CAW | sing | 1.45Å | 1.44Å | |
| CAB | OAA | sing | 1.34Å | 1.29Å | Aromatic |
| OAU | CAT | doub | 1.21Å | 1.23Å | |
| CAN | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.40Å | 1.40Å | Aromatic |
| CAT | CAO | sing | 1.48Å | 1.39Å | |
| OAR | CAM | sing | 1.36Å | 1.37Å | |
| CAM | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.40Å | 1.38Å | Aromatic |
| CAE | OAA | sing | 1.35Å | 1.27Å | Aromatic |
| CAE | CAI | sing | 1.46Å | 1.32Å | |
| CAP | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | OAK | sing | 1.36Å | 1.37Å | |
| OAK | CAI | sing | 1.35Å | 1.37Å | |
| CAI | OAJ | doub | 1.22Å | 1.23Å | |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAN | H3 | sing | 1.08Å | 1.08Å | |
| CAP | H4 | sing | 1.08Å | 1.08Å | |
| CAQ | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CAS | H8 | sing | 1.09Å | 1.10Å | |
| CAW | H9 | sing | 1.09Å | 1.10Å | |
| CAW | H10 | sing | 1.09Å | 1.10Å | |
| CAW | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAG | NAF | CAB | 119.0° | 120.0° |
| OAG | NAF | OAH | 123.3° | 120.0° |
| CAD | CAC | CAB | 106.0° | 107.1° |
| CAC | CAD | CAE | 105.5° | 106.7° |
| CAD | CAC | H1 | 127.0° | 126.4° |
| CAC | CAD | H2 | 127.2° | 126.7° |
| CAC | CAB | NAF | 125.0° | 125.6° |
| CAC | CAB | OAA | 110.3° | 108.8° |
| CAB | CAC | H1 | 127.0° | 126.5° |
| CAD | CAE | OAA | 111.5° | 108.0° |
| CAD | CAE | CAI | 126.7° | 126.0° |
| CAE | CAD | H2 | 127.3° | 126.7° |
| CAS | OAR | CAM | 113.0° | 117.0° |
| OAR | CAS | H6 | 109.5° | 109.4° |
| OAR | CAS | H7 | 109.5° | 109.5° |
| OAR | CAS | H8 | 109.5° | 109.4° |
| CAB | NAF | OAH | 117.7° | 120.0° |
| NAF | CAB | OAA | 124.6° | 125.6° |
| CAT | OAV | CAW | 111.6° | 117.0° |
| OAV | CAT | OAU | 123.4° | 120.0° |
| OAV | CAT | CAO | 116.6° | 120.0° |
| OAV | CAW | H9 | 109.5° | 109.5° |
| OAV | CAW | H10 | 109.4° | 109.5° |
| OAV | CAW | H11 | 109.5° | 109.5° |
| CAB | OAA | CAE | 106.5° | 109.4° |
| OAU | CAT | CAO | 119.9° | 120.0° |
| CAM | CAN | CAO | 120.0° | 119.9° |
| CAN | CAM | OAR | 123.3° | 120.0° |
| CAN | CAM | CAL | 119.0° | 120.0° |
| CAM | CAN | H3 | 120.0° | 120.1° |
| CAN | CAO | CAT | 124.1° | 120.1° |
| CAN | CAO | CAP | 120.2° | 119.8° |
| CAO | CAN | H3 | 120.0° | 120.1° |
| CAT | CAO | CAP | 115.3° | 120.1° |
| OAR | CAM | CAL | 117.7° | 120.0° |
| CAM | CAL | CAQ | 120.4° | 120.1° |
| CAM | CAL | OAK | 117.7° | 119.9° |
| CAO | CAP | CAQ | 119.7° | 120.0° |
| CAO | CAP | H4 | 120.2° | 120.0° |
| OAA | CAE | CAI | 121.6° | 126.0° |
| CAE | CAI | OAK | 117.0° | 120.0° |
| CAE | CAI | OAJ | 118.1° | 120.0° |
| CAP | CAQ | CAL | 120.4° | 120.2° |
| CAQ | CAP | H4 | 120.2° | 120.0° |
| CAP | CAQ | H5 | 119.8° | 120.0° |
| CAQ | CAL | OAK | 121.8° | 120.0° |
| CAL | CAQ | H5 | 119.8° | 119.9° |
| CAL | OAK | CAI | 112.2° | 118.0° |
| OAK | CAI | OAJ | 124.4° | 120.0° |
| H6 | CAS | H7 | 109.4° | 109.4° |
| H6 | CAS | H8 | 109.5° | 109.5° |
| H7 | CAS | H8 | 109.5° | 109.5° |
| H9 | CAW | H10 | 109.5° | 109.5° |
| H9 | CAW | H11 | 109.5° | 109.4° |
| H10 | CAW | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAG | NAF | CAB | CAC | 0.1° | 179.7° |
| OAG | NAF | CAB | OAH | 177.4° | 180.0° |
| OAG | NAF | CAB | OAA | 179.0° | 0.1° |
| CAD | CAC | CAB | H1 | 180.0° | 179.9° |
| CAC | CAD | CAE | H2 | 180.0° | 179.9° |
| CAD | CAC | CAB | NAF | 179.7° | 179.7° |
| CAD | CAC | CAB | OAA | 0.7° | 0.0° |
| CAC | CAD | CAE | OAA | 1.8° | 0.1° |
| CAC | CAD | CAE | CAI | 178.4° | 180.0° |
| CAB | CAC | CAD | CAE | 0.6° | 0.1° |
| CAC | CAB | NAF | OAA | 178.9° | 179.6° |
| CAC | CAB | NAF | OAH | 177.5° | 0.4° |
| CAC | CAB | OAA | CAE | 1.8° | 0.0° |
| CAB | CAC | CAD | H2 | 179.4° | 180.0° |
| CAD | CAE | OAA | CAB | 2.2° | 0.0° |
| CAD | CAE | OAA | CAI | 176.9° | 179.9° |
| CAD | CAE | CAI | OAK | 6.1° | 180.0° |
| CAD | CAE | CAI | OAJ | 178.6° | 0.0° |
| CAE | CAD | CAC | H1 | 179.4° | 180.0° |
| CAS | OAR | CAM | CAN | 0.6° | 0.0° |
| CAS | OAR | CAM | CAL | 179.8° | 180.0° |
| OAR | CAS | H6 | H7 | 120.0° | 120.0° |
| OAR | CAS | H6 | H8 | 120.0° | 119.9° |
| OAR | CAS | H7 | H8 | 120.0° | 120.0° |
| NAF | CAB | OAA | CAE | 179.2° | 179.7° |
| NAF | CAB | CAC | H1 | 0.3° | 0.3° |
| OAH | NAF | CAB | OAA | 3.6° | 180.0° |
| OAV | CAT | OAU | CAO | 174.9° | 180.0° |
| OAV | CAT | CAO | CAN | 15.7° | 180.0° |
| OAV | CAT | CAO | CAP | 172.1° | 0.1° |
| CAT | OAV | CAW | H9 | 180.0° | 60.0° |
| CAT | OAV | CAW | H10 | 60.0° | 180.0° |
| CAT | OAV | CAW | H11 | 60.0° | 60.0° |
| CAW | OAV | CAT | OAU | 116.2° | 0.0° |
| CAW | OAV | CAT | CAO | 68.8° | 180.0° |
| OAV | CAW | H9 | H10 | 120.0° | 120.0° |
| OAV | CAW | H9 | H11 | 120.0° | 120.0° |
| OAV | CAW | H10 | H11 | 120.0° | 120.0° |
| CAB | OAA | CAE | CAI | 179.1° | 179.9° |
| OAA | CAB | CAC | H1 | 179.3° | 180.0° |
| OAU | CAT | CAO | CAN | 159.5° | 0.0° |
| OAU | CAT | CAO | CAP | 12.7° | 180.0° |
| CAM | CAN | CAO | H3 | 180.0° | 180.0° |
| CAM | CAN | CAO | CAT | 177.6° | 179.9° |
| CAN | CAM | OAR | CAL | 179.1° | 180.0° |
| CAM | CAN | CAO | CAP | 5.8° | 0.0° |
| CAN | CAM | CAL | CAQ | 1.9° | 0.0° |
| CAN | CAM | CAL | OAK | 179.1° | 179.7° |
| CAN | CAO | CAT | CAP | 172.2° | 180.0° |
| CAO | CAN | CAM | OAR | 177.8° | 180.0° |
| CAO | CAN | CAM | CAL | 3.1° | 0.1° |
| CAN | CAO | CAP | CAQ | 7.3° | 0.0° |
| CAN | CAO | CAP | H4 | 172.7° | 180.0° |
| CAT | CAO | CAP | CAQ | 179.8° | 180.0° |
| CAT | CAO | CAN | H3 | 2.4° | 0.0° |
| CAT | CAO | CAP | H4 | 0.2° | 0.0° |
| OAR | CAM | CAL | CAQ | 179.0° | 180.0° |
| OAR | CAM | CAL | OAK | 1.7° | 0.3° |
| OAR | CAM | CAN | H3 | 2.1° | 0.0° |
| CAM | OAR | CAS | H6 | 180.0° | 60.0° |
| CAM | OAR | CAS | H7 | 60.0° | 59.9° |
| CAM | OAR | CAS | H8 | 60.0° | 180.0° |
| CAM | CAL | CAQ | CAP | 3.4° | 0.0° |
| CAM | CAL | CAQ | OAK | 177.2° | 179.8° |
| CAM | CAL | OAK | CAI | 180.0° | 86.0° |
| CAL | CAM | CAN | H3 | 177.0° | 180.0° |
| CAM | CAL | CAQ | H5 | 176.6° | 179.7° |
| CAO | CAP | CAQ | H4 | 180.0° | 180.0° |
| CAO | CAP | CAQ | CAL | 6.1° | 0.0° |
| CAP | CAO | CAN | H3 | 174.2° | 180.0° |
| CAO | CAP | CAQ | H5 | 173.9° | 179.7° |
| OAA | CAE | CAI | OAK | 177.6° | 0.1° |
| OAA | CAE | CAI | OAJ | 5.0° | 179.9° |
| OAA | CAE | CAD | H2 | 178.3° | 180.0° |
| CAE | CAI | OAK | CAL | 78.8° | 174.9° |
| CAE | CAI | OAK | OAJ | 172.0° | 180.0° |
| CAI | CAE | CAD | H2 | 1.6° | 0.1° |
| CAP | CAQ | CAL | H5 | 180.0° | 179.7° |
| CAP | CAQ | CAL | OAK | 179.4° | 179.7° |
| CAQ | CAL | OAK | CAI | 2.8° | 94.3° |
| CAL | CAQ | CAP | H4 | 173.9° | 180.0° |
| CAL | OAK | CAI | OAJ | 93.2° | 5.1° |
| OAK | CAL | CAQ | H5 | 0.6° | 0.0° |
| H1 | CAC | CAD | H2 | 0.6° | 0.1° |
| H4 | CAP | CAQ | H5 | 6.1° | 0.3° |
| H6 | CAS | H7 | H8 | 120.0° | 120.1° |
| H9 | CAW | H10 | H11 | 120.0° | 120.0° |
