38A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAF | sing | 1.51Å | 1.50Å | |
| CAL | CAE | sing | 1.51Å | 1.52Å | |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAA | sing | 1.51Å | 1.54Å | |
| CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAI | sing | 1.51Å | 1.51Å | |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAG | sing | 1.51Å | 1.50Å | |
| CAC | CAK | sing | 1.51Å | 1.51Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAH | H15 | sing | 1.09Å | 1.10Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| CAJ | O1 | sing | 1.43Å | 1.68Å | |
| CAL | O2 | sing | 1.43Å | 1.66Å | |
| CAK | O4 | sing | 1.43Å | 1.66Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAF | CAE | 119.0° | 120.0° |
| CAH | CAF | CAA | 120.2° | 120.0° |
| CAF | CAH | H13 | 109.5° | 109.5° |
| CAF | CAH | H14 | 109.5° | 109.5° |
| CAF | CAH | H15 | 109.5° | 109.5° |
| CAL | CAE | CAF | 123.6° | 120.0° |
| CAL | CAE | CAD | 116.7° | 120.0° |
| CAE | CAL | H10 | 109.1° | 109.5° |
| CAE | CAL | H11 | 109.1° | 109.4° |
| CAE | CAL | O2 | 110.9° | 109.5° |
| CAE | CAF | CAA | 120.8° | 120.0° |
| CAF | CAE | CAD | 119.7° | 120.0° |
| CAF | CAA | CAJ | 120.6° | 120.0° |
| CAF | CAA | CAB | 118.6° | 120.0° |
| CAE | CAD | CAI | 119.2° | 120.0° |
| CAE | CAD | CAC | 120.3° | 120.0° |
| CAJ | CAA | CAB | 120.8° | 120.0° |
| CAA | CAJ | H16 | 107.3° | 109.5° |
| CAA | CAJ | H17 | 107.3° | 109.4° |
| CAA | CAJ | O1 | 118.0° | 109.5° |
| CAA | CAB | CAC | 120.9° | 120.0° |
| CAA | CAB | CAG | 120.5° | 120.0° |
| CAI | CAD | CAC | 120.6° | 120.0° |
| CAD | CAI | H7 | 109.5° | 109.5° |
| CAD | CAI | H8 | 109.5° | 109.5° |
| CAD | CAI | H9 | 109.5° | 109.5° |
| CAD | CAC | CAB | 119.8° | 120.0° |
| CAD | CAC | CAK | 120.7° | 120.0° |
| CAC | CAB | CAG | 118.6° | 120.0° |
| CAB | CAC | CAK | 119.4° | 120.0° |
| CAB | CAG | H4 | 109.5° | 109.4° |
| CAB | CAG | H5 | 109.5° | 109.5° |
| CAB | CAG | H6 | 109.5° | 109.5° |
| CAC | CAK | H1 | 108.3° | 109.4° |
| CAC | CAK | H2 | 108.2° | 109.5° |
| CAC | CAK | O4 | 114.4° | 109.5° |
| H1 | CAK | H2 | 109.5° | 109.5° |
| H1 | CAK | O4 | 108.2° | 109.5° |
| H2 | CAK | O4 | 108.2° | 109.5° |
| H4 | CAG | H5 | 109.4° | 109.4° |
| H4 | CAG | H6 | 109.5° | 109.5° |
| H5 | CAG | H6 | 109.5° | 109.5° |
| H7 | CAI | H8 | 109.5° | 109.5° |
| H7 | CAI | H9 | 109.5° | 109.5° |
| H8 | CAI | H9 | 109.4° | 109.4° |
| H10 | CAL | H11 | 109.5° | 109.5° |
| H10 | CAL | O2 | 109.1° | 109.5° |
| H11 | CAL | O2 | 109.1° | 109.4° |
| H13 | CAH | H14 | 109.5° | 109.4° |
| H13 | CAH | H15 | 109.5° | 109.5° |
| H14 | CAH | H15 | 109.5° | 109.4° |
| H16 | CAJ | H17 | 109.5° | 109.5° |
| H16 | CAJ | O1 | 107.3° | 109.5° |
| H17 | CAJ | O1 | 107.3° | 109.5° |
| CAJ | O1 | H3 | 109.5° | 114.0° |
| CAL | O2 | H12 | 109.5° | 114.0° |
| CAK | O4 | H18 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAF | CAE | CAL | 3.8° | 0.1° |
| CAH | CAF | CAE | CAA | 179.0° | 179.7° |
| CAH | CAF | CAE | CAD | 179.0° | 180.0° |
| CAH | CAF | CAA | CAJ | 3.6° | 0.3° |
| CAH | CAF | CAA | CAB | 178.1° | 180.0° |
| CAF | CAH | H13 | H14 | 120.0° | 120.0° |
| CAF | CAH | H13 | H15 | 120.0° | 120.0° |
| CAF | CAH | H14 | H15 | 120.0° | 120.0° |
| CAL | CAE | CAF | CAD | 177.1° | 179.9° |
| CAL | CAE | CAF | CAA | 177.1° | 179.7° |
| CAL | CAE | CAD | CAI | 2.2° | 0.0° |
| CAL | CAE | CAD | CAC | 177.8° | 179.9° |
| CAE | CAL | H10 | H11 | 119.4° | 120.0° |
| CAE | CAL | H10 | O2 | 121.3° | 120.1° |
| CAE | CAL | H11 | O2 | 121.3° | 120.0° |
| CAE | CAL | O2 | H12 | 180.0° | 180.0° |
| CAE | CAF | CAA | CAJ | 177.4° | 179.9° |
| CAE | CAF | CAA | CAB | 0.9° | 0.4° |
| CAF | CAE | CAD | CAI | 179.5° | 179.9° |
| CAF | CAE | CAD | CAC | 0.5° | 0.0° |
| CAF | CAE | CAL | H10 | 24.2° | 30.1° |
| CAF | CAE | CAL | H11 | 143.8° | 150.1° |
| CAE | CAF | CAH | H13 | 90.5° | 90.1° |
| CAE | CAF | CAH | H14 | 149.5° | 149.9° |
| CAE | CAF | CAH | H15 | 29.5° | 30.0° |
| CAF | CAE | CAL | O2 | 96.0° | 90.0° |
| CAA | CAF | CAE | CAD | 0.0° | 0.4° |
| CAF | CAA | CAJ | CAB | 178.3° | 179.7° |
| CAF | CAA | CAB | CAC | 1.4° | 0.0° |
| CAF | CAA | CAB | CAG | 179.6° | 179.9° |
| CAA | CAF | CAH | H13 | 90.5° | 90.3° |
| CAA | CAF | CAH | H14 | 29.5° | 29.7° |
| CAA | CAF | CAH | H15 | 149.5° | 149.7° |
| CAF | CAA | CAJ | H16 | 165.1° | 150.0° |
| CAF | CAA | CAJ | H17 | 47.6° | 30.0° |
| CAF | CAA | CAJ | O1 | 73.6° | 90.0° |
| CAE | CAD | CAI | CAC | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.0° | 0.3° |
| CAE | CAD | CAC | CAK | 177.3° | 180.0° |
| CAE | CAD | CAI | H7 | 90.0° | 90.0° |
| CAE | CAD | CAI | H8 | 150.0° | 30.0° |
| CAE | CAD | CAI | H9 | 30.0° | 150.0° |
| CAD | CAE | CAL | H10 | 158.6° | 150.0° |
| CAD | CAE | CAL | H11 | 39.0° | 30.0° |
| CAD | CAE | CAL | O2 | 81.2° | 89.9° |
| CAJ | CAA | CAB | CAC | 176.9° | 179.7° |
| CAJ | CAA | CAB | CAG | 1.4° | 0.3° |
| CAA | CAJ | H16 | H17 | 116.1° | 120.0° |
| CAA | CAJ | H16 | O1 | 127.7° | 120.0° |
| CAA | CAJ | H17 | O1 | 127.7° | 119.9° |
| CAA | CAJ | O1 | H3 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 1.0° | 0.3° |
| CAA | CAB | CAC | CAG | 178.2° | 180.0° |
| CAA | CAB | CAC | CAK | 176.4° | 180.0° |
| CAA | CAB | CAG | H4 | 89.1° | 90.0° |
| CAA | CAB | CAG | H5 | 150.9° | 30.0° |
| CAA | CAB | CAG | H6 | 30.9° | 150.0° |
| CAB | CAA | CAJ | H16 | 16.6° | 30.4° |
| CAB | CAA | CAJ | H17 | 134.2° | 150.3° |
| CAB | CAA | CAJ | O1 | 104.6° | 89.7° |
| CAI | CAD | CAC | CAB | 180.0° | 179.7° |
| CAI | CAD | CAC | CAK | 2.7° | 0.0° |
| CAD | CAI | H7 | H8 | 120.0° | 120.0° |
| CAD | CAI | H7 | H9 | 120.0° | 120.0° |
| CAD | CAI | H8 | H9 | 120.0° | 120.0° |
| CAD | CAC | CAB | CAK | 177.3° | 179.7° |
| CAD | CAC | CAB | CAG | 179.2° | 179.7° |
| CAD | CAC | CAK | H1 | 16.2° | 29.7° |
| CAD | CAC | CAK | H2 | 134.8° | 149.7° |
| CAC | CAD | CAI | H7 | 90.0° | 90.0° |
| CAC | CAD | CAI | H8 | 30.0° | 150.0° |
| CAC | CAD | CAI | H9 | 150.0° | 30.0° |
| CAD | CAC | CAK | O4 | 104.5° | 90.3° |
| CAB | CAC | CAK | H1 | 166.5° | 150.0° |
| CAB | CAC | CAK | H2 | 47.9° | 30.0° |
| CAC | CAB | CAG | H4 | 89.1° | 90.0° |
| CAC | CAB | CAG | H5 | 30.8° | 150.0° |
| CAC | CAB | CAG | H6 | 150.8° | 30.0° |
| CAB | CAC | CAK | O4 | 72.8° | 90.0° |
| CAG | CAB | CAC | CAK | 1.9° | 0.0° |
| CAB | CAG | H4 | H5 | 120.0° | 120.0° |
| CAB | CAG | H4 | H6 | 120.0° | 120.0° |
| CAB | CAG | H5 | H6 | 120.0° | 120.0° |
| CAC | CAK | H1 | H2 | 117.8° | 120.0° |
| CAC | CAK | H1 | O4 | 124.5° | 120.0° |
| CAC | CAK | H2 | O4 | 124.5° | 120.0° |
| CAC | CAK | O4 | H18 | 180.0° | 180.0° |
| H1 | CAK | H2 | O4 | 117.7° | 120.0° |
| H1 | CAK | O4 | H18 | 59.3° | 60.0° |
| H2 | CAK | O4 | H18 | 59.2° | 60.0° |
| H4 | CAG | H5 | H6 | 120.0° | 120.0° |
| H7 | CAI | H8 | H9 | 120.0° | 120.0° |
| H10 | CAL | H11 | O2 | 119.3° | 120.0° |
| H10 | CAL | O2 | H12 | 59.8° | 60.0° |
| H11 | CAL | O2 | H12 | 59.8° | 60.0° |
| H13 | CAH | H14 | H15 | 120.0° | 120.0° |
| H16 | CAJ | H17 | O1 | 116.2° | 120.1° |
| H16 | CAJ | O1 | H3 | 58.8° | 60.0° |
| H17 | CAJ | O1 | H3 | 58.8° | 60.1° |
