D53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAM | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAK | sing | 1.51Å | 1.52Å | |
| CAK | NAL | sing | 1.47Å | 1.47Å | |
| NAL | CAI | sing | 1.47Å | 1.47Å | |
| CAI | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | SAN | sing | 1.81Å | 1.80Å | |
| OAB | SAN | doub | 1.42Å | 1.47Å | |
| SAN | OAA | doub | 1.42Å | 1.51Å | |
| SAN | OAC | sing | 1.52Å | 1.47Å | |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| NAL | H12 | sing | 1.01Å | 1.00Å | |
| OAC | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAD | CAE | 121.0° | 120.0° |
| CAD | CAF | CAH | 119.3° | 120.0° |
| CAF | CAD | H1 | 119.5° | 119.9° |
| CAD | CAF | H3 | 120.4° | 120.0° |
| CAD | CAE | CAG | 119.6° | 120.0° |
| CAE | CAD | H1 | 119.5° | 120.0° |
| CAD | CAE | H2 | 120.2° | 120.0° |
| CAF | CAH | CAM | 119.7° | 120.0° |
| CAH | CAF | H3 | 120.4° | 120.0° |
| CAF | CAH | H5 | 120.1° | 120.0° |
| CAE | CAG | CAM | 119.6° | 120.0° |
| CAG | CAE | H2 | 120.2° | 120.0° |
| CAE | CAG | H4 | 120.2° | 120.0° |
| CAH | CAM | CAG | 120.8° | 120.0° |
| CAH | CAM | CAK | 119.2° | 120.0° |
| CAM | CAH | H5 | 120.2° | 120.0° |
| CAG | CAM | CAK | 119.9° | 120.0° |
| CAM | CAG | H4 | 120.2° | 120.0° |
| CAM | CAK | NAL | 113.4° | 109.5° |
| CAM | CAK | H10 | 108.5° | 109.5° |
| CAM | CAK | H11 | 108.5° | 109.4° |
| CAK | NAL | CAI | 109.3° | 111.0° |
| NAL | CAK | H10 | 108.5° | 109.5° |
| NAL | CAK | H11 | 108.5° | 109.5° |
| CAK | NAL | H12 | 109.5° | 111.0° |
| NAL | CAI | CAJ | 114.5° | 109.5° |
| NAL | CAI | H6 | 108.2° | 109.5° |
| NAL | CAI | H7 | 108.2° | 109.5° |
| CAI | NAL | H12 | 109.5° | 111.0° |
| CAI | CAJ | SAN | 117.5° | 109.4° |
| CAJ | CAI | H6 | 108.2° | 109.4° |
| CAJ | CAI | H7 | 108.2° | 109.5° |
| CAI | CAJ | H8 | 107.4° | 109.5° |
| CAI | CAJ | H9 | 107.5° | 109.4° |
| CAJ | SAN | OAB | 108.4° | 110.6° |
| CAJ | SAN | OAA | 107.7° | 110.5° |
| CAJ | SAN | OAC | 111.2° | 104.4° |
| SAN | CAJ | H8 | 107.4° | 109.5° |
| SAN | CAJ | H9 | 107.4° | 109.5° |
| OAB | SAN | OAA | 108.7° | 121.1° |
| OAB | SAN | OAC | 111.4° | 104.3° |
| OAA | SAN | OAC | 109.3° | 104.2° |
| SAN | OAC | H13 | 109.5° | 114.0° |
| H6 | CAI | H7 | 109.4° | 109.5° |
| H8 | CAJ | H9 | 109.5° | 109.5° |
| H10 | CAK | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAD | CAE | H1 | 180.0° | 179.7° |
| CAD | CAF | CAH | H3 | 180.0° | 179.9° |
| CAF | CAD | CAE | CAG | 0.2° | 0.0° |
| CAD | CAF | CAH | CAM | 0.5° | 0.0° |
| CAF | CAD | CAE | H2 | 179.8° | 179.9° |
| CAD | CAF | CAH | H5 | 179.4° | 179.9° |
| CAE | CAD | CAF | CAH | 0.4° | 0.0° |
| CAD | CAE | CAG | H2 | 180.0° | 179.9° |
| CAD | CAE | CAG | CAM | 0.9° | 0.1° |
| CAE | CAD | CAF | H3 | 179.6° | 179.9° |
| CAD | CAE | CAG | H4 | 179.1° | 179.9° |
| CAF | CAH | CAM | H5 | 180.0° | 179.9° |
| CAF | CAH | CAM | CAG | 1.7° | 0.0° |
| CAF | CAH | CAM | CAK | 179.0° | 179.9° |
| CAH | CAF | CAD | H1 | 179.6° | 179.7° |
| CAE | CAG | CAM | CAH | 1.9° | 0.1° |
| CAE | CAG | CAM | H4 | 180.0° | 180.0° |
| CAE | CAG | CAM | CAK | 179.2° | 180.0° |
| CAG | CAE | CAD | H1 | 179.8° | 179.7° |
| CAH | CAM | CAG | CAK | 177.3° | 179.9° |
| CAH | CAM | CAK | NAL | 80.4° | 90.1° |
| CAM | CAH | CAF | H3 | 179.5° | 179.9° |
| CAH | CAM | CAG | H4 | 178.2° | 179.9° |
| CAH | CAM | CAK | H10 | 40.2° | 29.9° |
| CAH | CAM | CAK | H11 | 159.0° | 149.9° |
| CAG | CAM | CAK | NAL | 97.0° | 90.0° |
| CAM | CAG | CAE | H2 | 179.1° | 179.9° |
| CAG | CAM | CAH | H5 | 178.3° | 179.9° |
| CAG | CAM | CAK | H10 | 142.4° | 150.0° |
| CAG | CAM | CAK | H11 | 23.6° | 30.0° |
| CAM | CAK | NAL | H10 | 120.6° | 120.0° |
| CAM | CAK | NAL | H11 | 120.6° | 119.9° |
| CAM | CAK | NAL | CAI | 171.2° | 180.0° |
| CAK | CAM | CAG | H4 | 0.9° | 0.0° |
| CAK | CAM | CAH | H5 | 1.0° | 0.2° |
| CAM | CAK | H10 | H11 | 118.2° | 120.0° |
| CAM | CAK | NAL | H12 | 68.8° | 56.0° |
| CAK | NAL | CAI | H12 | 120.0° | 124.0° |
| CAK | NAL | CAI | CAJ | 174.8° | 180.0° |
| CAK | NAL | CAI | H6 | 54.0° | 60.0° |
| CAK | NAL | CAI | H7 | 64.4° | 60.0° |
| NAL | CAK | H10 | H11 | 118.2° | 120.0° |
| NAL | CAI | CAJ | H6 | 120.8° | 120.0° |
| NAL | CAI | CAJ | H7 | 120.8° | 120.0° |
| NAL | CAI | CAJ | SAN | 153.1° | 180.0° |
| NAL | CAI | H6 | H7 | 117.7° | 120.0° |
| NAL | CAI | CAJ | H8 | 85.8° | 60.0° |
| NAL | CAI | CAJ | H9 | 31.9° | 60.0° |
| CAI | NAL | CAK | H10 | 50.6° | 60.0° |
| CAI | NAL | CAK | H11 | 68.2° | 60.0° |
| CAI | CAJ | SAN | H8 | 121.1° | 120.0° |
| CAI | CAJ | SAN | H9 | 121.2° | 120.0° |
| CAI | CAJ | SAN | OAB | 64.2° | 68.4° |
| CAI | CAJ | SAN | OAA | 178.4° | 68.4° |
| CAI | CAJ | SAN | OAC | 58.6° | 180.0° |
| CAJ | CAI | H6 | H7 | 117.7° | 120.0° |
| CAI | CAJ | H8 | H9 | 116.4° | 120.0° |
| CAJ | CAI | NAL | H12 | 65.2° | 56.0° |
| CAJ | SAN | OAB | OAA | 116.8° | 131.6° |
| CAJ | SAN | OAB | OAC | 122.7° | 111.7° |
| CAJ | SAN | OAA | OAC | 120.9° | 111.7° |
| SAN | CAJ | CAI | H6 | 32.3° | 60.0° |
| SAN | CAJ | CAI | H7 | 86.1° | 60.0° |
| SAN | CAJ | H8 | H9 | 116.4° | 120.0° |
| CAJ | SAN | OAC | H13 | 121.1° | 180.0° |
| OAB | SAN | OAA | OAC | 121.8° | 116.7° |
| OAB | SAN | CAJ | H8 | 174.7° | 51.6° |
| OAB | SAN | CAJ | H9 | 57.0° | 171.6° |
| OAB | SAN | OAC | H13 | 0.0° | 63.9° |
| OAA | SAN | CAJ | H8 | 57.3° | 171.6° |
| OAA | SAN | CAJ | H9 | 60.4° | 51.6° |
| OAA | SAN | OAC | H13 | 120.1° | 64.0° |
| OAC | SAN | CAJ | H8 | 62.5° | 60.1° |
| OAC | SAN | CAJ | H9 | 179.8° | 60.0° |
| H1 | CAD | CAE | H2 | 0.2° | 0.4° |
| H1 | CAD | CAF | H3 | 0.4° | 0.2° |
| H2 | CAE | CAG | H4 | 0.9° | 0.0° |
| H3 | CAF | CAH | H5 | 0.6° | 0.0° |
| H6 | CAI | CAJ | H8 | 153.5° | 60.0° |
| H6 | CAI | CAJ | H9 | 88.8° | 180.0° |
| H6 | CAI | NAL | H12 | 174.0° | 63.9° |
| H7 | CAI | CAJ | H8 | 35.0° | 180.0° |
| H7 | CAI | CAJ | H9 | 152.7° | 60.0° |
| H7 | CAI | NAL | H12 | 55.6° | 176.0° |
| H10 | CAK | NAL | H12 | 170.6° | 176.1° |
| H11 | CAK | NAL | H12 | 51.8° | 63.9° |
