3EC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | CAK | sing | 1.35Å | 1.34Å | Aromatic |
| OAJ | CAF | sing | 1.34Å | 1.34Å | Aromatic |
| CAL | CAK | sing | 1.41Å | 1.33Å | |
| CAL | OAI | doub | 1.21Å | 1.23Å | |
| CAE | CAF | sing | 1.51Å | 1.53Å | |
| CAE | SAD | sing | 1.81Å | 1.83Å | |
| CAK | CAH | doub | 1.38Å | 1.33Å | Aromatic |
| CAF | CAG | doub | 1.35Å | 1.33Å | Aromatic |
| CAH | CAG | sing | 1.40Å | 1.33Å | Aromatic |
| SAD | CAC | sing | 1.81Å | 1.83Å | |
| CAC | CAB | sing | 1.53Å | 1.53Å | |
| CAB | NAA | sing | 1.47Å | 1.47Å | |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| NAA | H10 | sing | 1.01Å | 1.00Å | |
| NAA | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | OAJ | CAF | 104.4° | 109.4° |
| OAJ | CAK | CAL | 124.4° | 126.1° |
| OAJ | CAK | CAH | 110.6° | 107.8° |
| OAJ | CAF | CAE | 124.4° | 125.5° |
| OAJ | CAF | CAG | 110.6° | 109.1° |
| CAK | CAL | OAI | 121.0° | 120.0° |
| CAL | CAK | CAH | 125.0° | 126.1° |
| CAK | CAL | H1 | 119.5° | 120.0° |
| OAI | CAL | H1 | 119.5° | 120.0° |
| CAF | CAE | SAD | 113.0° | 109.4° |
| CAE | CAF | CAG | 125.0° | 125.5° |
| CAF | CAE | H4 | 108.6° | 109.5° |
| CAF | CAE | H5 | 108.6° | 109.5° |
| CAE | SAD | CAC | 100.0° | 103.0° |
| SAD | CAE | H4 | 108.6° | 109.5° |
| SAD | CAE | H5 | 108.6° | 109.4° |
| CAK | CAH | CAG | 107.2° | 106.5° |
| CAK | CAH | H2 | 126.4° | 126.7° |
| CAF | CAG | CAH | 107.2° | 107.2° |
| CAF | CAG | H3 | 126.4° | 126.4° |
| CAG | CAH | H2 | 126.4° | 126.7° |
| CAH | CAG | H3 | 126.4° | 126.4° |
| SAD | CAC | CAB | 113.0° | 109.5° |
| SAD | CAC | H6 | 108.6° | 109.5° |
| SAD | CAC | H7 | 108.6° | 109.5° |
| CAC | CAB | NAA | 111.0° | 109.5° |
| CAB | CAC | H6 | 108.6° | 109.4° |
| CAB | CAC | H7 | 108.6° | 109.5° |
| CAC | CAB | H8 | 109.1° | 109.4° |
| CAC | CAB | H9 | 109.1° | 109.5° |
| NAA | CAB | H8 | 109.1° | 109.5° |
| NAA | CAB | H9 | 109.1° | 109.5° |
| CAB | NAA | H10 | 109.5° | 111.0° |
| CAB | NAA | H11 | 109.5° | 111.0° |
| H4 | CAE | H5 | 109.5° | 109.5° |
| H6 | CAC | H7 | 109.5° | 109.4° |
| H8 | CAB | H9 | 109.5° | 109.4° |
| H10 | NAA | H11 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CAK | CAL | CAH | 180.0° | 179.6° |
| OAJ | CAK | CAL | OAI | 176.7° | 0.4° |
| CAK | OAJ | CAF | CAE | 180.0° | 180.0° |
| CAK | OAJ | CAF | CAG | 0.0° | 0.2° |
| OAJ | CAK | CAH | CAG | 0.0° | 0.3° |
| OAJ | CAK | CAL | H1 | 3.3° | 179.4° |
| OAJ | CAK | CAH | H2 | 179.9° | 179.8° |
| CAF | OAJ | CAK | CAL | 180.0° | 180.0° |
| OAJ | CAF | CAE | CAG | 179.9° | 179.8° |
| OAJ | CAF | CAE | SAD | 24.2° | 90.0° |
| CAF | OAJ | CAK | CAH | 0.0° | 0.3° |
| OAJ | CAF | CAG | CAH | 0.1° | 0.0° |
| OAJ | CAF | CAG | H3 | 179.9° | 179.9° |
| OAJ | CAF | CAE | H4 | 144.8° | 30.0° |
| OAJ | CAF | CAE | H5 | 96.3° | 150.1° |
| CAK | CAL | OAI | H1 | 180.0° | 179.8° |
| CAL | CAK | CAH | CAG | 180.0° | 180.0° |
| CAL | CAK | CAH | H2 | 0.0° | 0.1° |
| OAI | CAL | CAK | CAH | 3.3° | 180.0° |
| CAF | CAE | SAD | H4 | 120.5° | 120.0° |
| CAF | CAE | SAD | H5 | 120.5° | 120.0° |
| CAE | CAF | CAG | CAH | 180.0° | 179.8° |
| CAF | CAE | SAD | CAC | 114.9° | 180.0° |
| CAE | CAF | CAG | H3 | 0.0° | 0.0° |
| CAF | CAE | H4 | H5 | 118.4° | 120.0° |
| SAD | CAE | CAF | CAG | 155.7° | 90.2° |
| CAE | SAD | CAC | CAB | 29.2° | 180.0° |
| SAD | CAE | H4 | H5 | 118.4° | 120.0° |
| CAE | SAD | CAC | H6 | 91.3° | 60.0° |
| CAE | SAD | CAC | H7 | 149.7° | 60.0° |
| CAK | CAH | CAG | CAF | 0.1° | 0.2° |
| CAK | CAH | CAG | H2 | 180.0° | 180.0° |
| CAH | CAK | CAL | H1 | 176.7° | 0.2° |
| CAK | CAH | CAG | H3 | 179.9° | 180.0° |
| CAF | CAG | CAH | H3 | 180.0° | 179.9° |
| CAF | CAG | CAH | H2 | 179.9° | 179.9° |
| CAG | CAF | CAE | H4 | 35.2° | 149.8° |
| CAG | CAF | CAE | H5 | 83.8° | 29.8° |
| SAD | CAC | CAB | H6 | 120.5° | 120.0° |
| SAD | CAC | CAB | H7 | 120.5° | 120.0° |
| SAD | CAC | CAB | NAA | 159.1° | 180.0° |
| CAC | SAD | CAE | H4 | 5.6° | 60.0° |
| CAC | SAD | CAE | H5 | 124.5° | 60.0° |
| SAD | CAC | H6 | H7 | 118.4° | 120.0° |
| SAD | CAC | CAB | H8 | 80.6° | 60.0° |
| SAD | CAC | CAB | H9 | 38.9° | 60.0° |
| CAC | CAB | NAA | H8 | 120.2° | 120.0° |
| CAC | CAB | NAA | H9 | 120.2° | 120.0° |
| CAB | CAC | H6 | H7 | 118.4° | 119.9° |
| CAC | CAB | H8 | H9 | 119.3° | 119.9° |
| CAC | CAB | NAA | H10 | 180.0° | 56.0° |
| CAC | CAB | NAA | H11 | 60.0° | 179.9° |
| NAA | CAB | CAC | H6 | 38.6° | 60.0° |
| NAA | CAB | CAC | H7 | 80.4° | 60.0° |
| NAA | CAB | H8 | H9 | 119.3° | 120.0° |
| CAB | NAA | H10 | H11 | 120.0° | 124.0° |
| H2 | CAH | CAG | H3 | 0.1° | 0.0° |
| H6 | CAC | CAB | H8 | 158.8° | 180.0° |
| H6 | CAC | CAB | H9 | 81.6° | 60.1° |
| H7 | CAC | CAB | H8 | 39.8° | 60.1° |
| H7 | CAC | CAB | H9 | 159.4° | 180.0° |
| H8 | CAB | NAA | H10 | 59.8° | 64.0° |
| H8 | CAB | NAA | H11 | 179.8° | 59.9° |
| H9 | CAB | NAA | H10 | 59.8° | 176.0° |
| H9 | CAB | NAA | H11 | 60.2° | 60.0° |
