DDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAH | sing | 1.53Å | 1.57Å | |
| CAG | CAE | sing | 1.53Å | 1.51Å | |
| CAH | CAI | sing | 1.53Å | 1.56Å | |
| NAA | CAE | sing | 1.47Å | 1.43Å | |
| CAI | CAJ | sing | 1.53Å | 1.55Å | |
| CAJ | CAL | sing | 1.53Å | 1.53Å | |
| CAL | CAF | sing | 1.53Å | 1.53Å | |
| CAL | CAK | sing | 1.51Å | 1.51Å | |
| CAF | SED | sing | 1.96Å | 1.98Å | |
| CAK | OAB | doub | 1.21Å | 1.27Å | |
| CAK | OAC | sing | 1.34Å | 1.28Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| SED | H5 | sing | 1.56Å | 1.46Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H13 | sing | 1.09Å | 1.10Å | |
| CAE | H14 | sing | 1.09Å | 1.10Å | |
| CAE | H15 | sing | 1.09Å | 1.10Å | |
| NAA | H16 | sing | 1.01Å | 1.00Å | |
| NAA | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | CAE | 103.7° | 109.5° |
| CAG | CAH | CAI | 114.1° | 109.4° |
| CAG | CAH | H10 | 108.3° | 109.4° |
| CAG | CAH | H11 | 108.3° | 109.4° |
| CAH | CAG | H12 | 110.9° | 109.5° |
| CAH | CAG | H13 | 110.9° | 109.5° |
| CAG | CAE | NAA | 110.7° | 109.5° |
| CAE | CAG | H12 | 110.9° | 109.4° |
| CAE | CAG | H13 | 110.9° | 109.5° |
| CAG | CAE | H14 | 109.2° | 109.4° |
| CAG | CAE | H15 | 109.2° | 109.5° |
| CAH | CAI | CAJ | 112.2° | 109.4° |
| CAH | CAI | H8 | 108.8° | 109.5° |
| CAH | CAI | H9 | 108.8° | 109.4° |
| CAI | CAH | H10 | 108.3° | 109.5° |
| CAI | CAH | H11 | 108.3° | 109.5° |
| NAA | CAE | H14 | 109.1° | 109.5° |
| NAA | CAE | H15 | 109.2° | 109.5° |
| CAE | NAA | H16 | 109.5° | 110.9° |
| CAE | NAA | H17 | 109.5° | 111.0° |
| CAI | CAJ | CAL | 114.8° | 109.5° |
| CAI | CAJ | H6 | 108.1° | 109.5° |
| CAI | CAJ | H7 | 108.1° | 109.4° |
| CAJ | CAI | H8 | 108.8° | 109.5° |
| CAJ | CAI | H9 | 108.8° | 109.5° |
| CAJ | CAL | CAF | 108.3° | 109.5° |
| CAJ | CAL | CAK | 109.6° | 109.5° |
| CAJ | CAL | H2 | 110.0° | 109.5° |
| CAL | CAJ | H6 | 108.1° | 109.4° |
| CAL | CAJ | H7 | 108.1° | 109.5° |
| CAF | CAL | CAK | 108.7° | 109.5° |
| CAL | CAF | SED | 110.9° | 109.5° |
| CAF | CAL | H2 | 109.9° | 109.5° |
| CAL | CAF | H3 | 109.1° | 109.5° |
| CAL | CAF | H4 | 109.1° | 109.5° |
| CAL | CAK | OAB | 116.1° | 120.0° |
| CAL | CAK | OAC | 120.4° | 120.0° |
| CAK | CAL | H2 | 110.2° | 109.5° |
| SED | CAF | H3 | 109.1° | 109.5° |
| SED | CAF | H4 | 109.1° | 109.5° |
| CAF | SED | H5 | 109.5° | 101.0° |
| OAB | CAK | OAC | 123.4° | 120.0° |
| CAK | OAC | H1 | 109.5° | 117.0° |
| H3 | CAF | H4 | 109.5° | 109.5° |
| H6 | CAJ | H7 | 109.5° | 109.5° |
| H8 | CAI | H9 | 109.5° | 109.5° |
| H10 | CAH | H11 | 109.4° | 109.5° |
| H12 | CAG | H13 | 109.5° | 109.5° |
| H14 | CAE | H15 | 109.5° | 109.5° |
| H16 | NAA | H17 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | CAE | H12 | 119.1° | 120.0° |
| CAH | CAG | CAE | H13 | 119.1° | 120.0° |
| CAG | CAH | CAI | H10 | 120.7° | 120.0° |
| CAG | CAH | CAI | H11 | 120.7° | 120.0° |
| CAH | CAG | CAE | NAA | 145.7° | 180.0° |
| CAG | CAH | CAI | CAJ | 55.3° | 180.0° |
| CAG | CAH | CAI | H8 | 65.1° | 60.0° |
| CAG | CAH | CAI | H9 | 175.7° | 60.0° |
| CAG | CAH | H10 | H11 | 117.9° | 119.9° |
| CAH | CAG | H12 | H13 | 122.6° | 120.0° |
| CAH | CAG | CAE | H14 | 25.5° | 60.0° |
| CAH | CAG | CAE | H15 | 94.1° | 60.0° |
| CAE | CAG | CAH | CAI | 44.1° | 180.0° |
| CAG | CAE | NAA | H14 | 120.2° | 120.0° |
| CAG | CAE | NAA | H15 | 120.2° | 120.0° |
| CAE | CAG | CAH | H10 | 76.6° | 60.0° |
| CAE | CAG | CAH | H11 | 164.8° | 60.0° |
| CAE | CAG | H12 | H13 | 122.7° | 120.0° |
| CAG | CAE | H14 | H15 | 119.5° | 120.0° |
| CAG | CAE | NAA | H16 | 180.0° | 56.0° |
| CAG | CAE | NAA | H17 | 60.0° | 180.0° |
| CAH | CAI | CAJ | H8 | 120.4° | 120.0° |
| CAH | CAI | CAJ | H9 | 120.4° | 119.9° |
| CAH | CAI | CAJ | CAL | 163.3° | 179.9° |
| CAH | CAI | CAJ | H6 | 42.5° | 60.0° |
| CAH | CAI | CAJ | H7 | 76.0° | 60.0° |
| CAH | CAI | H8 | H9 | 118.7° | 120.0° |
| CAI | CAH | H10 | H11 | 117.9° | 120.1° |
| CAI | CAH | CAG | H12 | 75.0° | 60.0° |
| CAI | CAH | CAG | H13 | 163.2° | 60.0° |
| NAA | CAE | CAG | H12 | 95.2° | 60.0° |
| NAA | CAE | CAG | H13 | 26.6° | 60.0° |
| NAA | CAE | H14 | H15 | 119.4° | 120.0° |
| CAE | NAA | H16 | H17 | 120.0° | 123.9° |
| CAI | CAJ | CAL | H6 | 120.8° | 120.0° |
| CAI | CAJ | CAL | H7 | 120.8° | 120.0° |
| CAI | CAJ | CAL | CAF | 175.9° | 65.0° |
| CAI | CAJ | CAL | CAK | 65.6° | 175.0° |
| CAI | CAJ | CAL | H2 | 55.7° | 55.0° |
| CAI | CAJ | H6 | H7 | 117.6° | 120.0° |
| CAJ | CAI | H8 | H9 | 118.8° | 120.0° |
| CAJ | CAI | CAH | H10 | 176.0° | 60.0° |
| CAJ | CAI | CAH | H11 | 65.4° | 60.0° |
| CAJ | CAL | CAF | CAK | 119.1° | 120.0° |
| CAJ | CAL | CAF | H2 | 120.2° | 120.0° |
| CAJ | CAL | CAK | H2 | 121.2° | 120.0° |
| CAJ | CAL | CAF | SED | 179.2° | 175.0° |
| CAJ | CAL | CAK | OAB | 61.7° | 0.1° |
| CAJ | CAL | CAK | OAC | 114.8° | 179.7° |
| CAJ | CAL | CAF | H3 | 60.6° | 55.0° |
| CAJ | CAL | CAF | H4 | 59.0° | 65.0° |
| CAL | CAJ | H6 | H7 | 117.5° | 120.1° |
| CAL | CAJ | CAI | H8 | 76.3° | 60.0° |
| CAL | CAJ | CAI | H9 | 42.8° | 60.0° |
| CAF | CAL | CAK | H2 | 120.6° | 120.0° |
| CAL | CAF | SED | H3 | 120.2° | 120.0° |
| CAL | CAF | SED | H4 | 120.2° | 120.0° |
| CAF | CAL | CAK | OAB | 56.6° | 120.0° |
| CAF | CAL | CAK | OAC | 126.9° | 60.3° |
| CAL | CAF | H3 | H4 | 119.4° | 120.0° |
| CAL | CAF | SED | H5 | 180.0° | 180.0° |
| CAF | CAL | CAJ | H6 | 55.1° | 175.0° |
| CAF | CAL | CAJ | H7 | 63.3° | 55.0° |
| CAK | CAL | CAF | SED | 60.1° | 65.0° |
| CAL | CAK | OAB | OAC | 176.4° | 179.7° |
| CAL | CAK | OAC | H1 | 176.2° | 179.7° |
| CAK | CAL | CAF | H3 | 179.7° | 175.0° |
| CAK | CAL | CAF | H4 | 60.1° | 55.0° |
| CAK | CAL | CAJ | H6 | 173.6° | 55.1° |
| CAK | CAL | CAJ | H7 | 55.2° | 65.0° |
| SED | CAF | CAL | H2 | 60.6° | 54.9° |
| SED | CAF | H3 | H4 | 119.3° | 120.0° |
| OAB | CAK | OAC | H1 | 0.0° | 0.0° |
| OAB | CAK | CAL | H2 | 177.1° | 120.0° |
| OAC | CAK | CAL | H2 | 6.4° | 59.7° |
| H2 | CAL | CAF | H3 | 59.6° | 65.0° |
| H2 | CAL | CAF | H4 | 179.2° | 175.0° |
| H2 | CAL | CAJ | H6 | 65.1° | 65.0° |
| H2 | CAL | CAJ | H7 | 176.5° | 175.0° |
| H3 | CAF | SED | H5 | 59.8° | 60.0° |
| H4 | CAF | SED | H5 | 59.8° | 60.0° |
| H6 | CAJ | CAI | H8 | 162.9° | 180.0° |
| H6 | CAJ | CAI | H9 | 77.9° | 59.9° |
| H7 | CAJ | CAI | H8 | 44.5° | 60.0° |
| H7 | CAJ | CAI | H9 | 163.6° | 180.0° |
| H8 | CAI | CAH | H10 | 55.5° | 180.0° |
| H8 | CAI | CAH | H11 | 174.2° | 60.0° |
| H9 | CAI | CAH | H10 | 63.6° | 60.0° |
| H9 | CAI | CAH | H11 | 55.0° | 180.0° |
| H10 | CAH | CAG | H12 | 164.3° | 180.0° |
| H10 | CAH | CAG | H13 | 42.5° | 60.0° |
| H11 | CAH | CAG | H12 | 45.7° | 60.0° |
| H11 | CAH | CAG | H13 | 76.1° | 180.0° |
| H12 | CAG | CAE | H14 | 144.6° | 180.0° |
| H12 | CAG | CAE | H15 | 25.0° | 60.0° |
| H13 | CAG | CAE | H14 | 93.5° | 60.0° |
| H13 | CAG | CAE | H15 | 146.8° | 180.0° |
| H14 | CAE | NAA | H16 | 59.8° | 64.0° |
| H14 | CAE | NAA | H17 | 179.8° | 60.0° |
| H15 | CAE | NAA | H16 | 59.8° | 176.0° |
| H15 | CAE | NAA | H17 | 60.2° | 60.0° |
