A1E1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAG | CAA | sing | 1.40Å | 1.31Å | |
| CAA | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | C6 | sing | 1.51Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | SAH | sing | 1.76Å | 1.78Å | |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| CAR | C4 | sing | 1.51Å | 1.40Å | |
| C4 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | NAK | sing | 1.38Å | 1.38Å | |
| NAK | SAH | sing | 1.66Å | 1.81Å | |
| SAH | OAI | doub | 1.42Å | 1.52Å | |
| SAH | OAJ | doub | 1.42Å | 1.53Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CAR | H2 | sing | 1.09Å | 1.10Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H4 | sing | 1.09Å | 1.10Å | |
| CAS | H5 | sing | 1.09Å | 1.10Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| NAK | H8 | sing | 0.97Å | 1.00Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| NAG | H11 | sing | 0.97Å | 1.00Å | |
| NAG | H12 | sing | 0.97Å | 1.00Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAE | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAG | CAA | CAF | 118.6° | 120.1° |
| NAG | CAA | CAB | 119.9° | 120.0° |
| CAA | NAG | H11 | 109.5° | 120.0° |
| CAA | NAG | H12 | 109.5° | 120.1° |
| CAF | CAA | CAB | 121.5° | 119.9° |
| CAA | CAF | CAE | 118.5° | 119.9° |
| CAA | CAF | H13 | 120.8° | 120.0° |
| CAA | CAB | CAC | 120.2° | 119.9° |
| CAA | CAB | H10 | 119.9° | 120.1° |
| CAF | CAE | CAD | 120.3° | 120.1° |
| CAE | CAF | H13 | 120.7° | 120.1° |
| CAF | CAE | H14 | 119.8° | 119.9° |
| CAB | CAC | CAD | 118.3° | 120.1° |
| CAB | CAC | H9 | 120.8° | 120.0° |
| CAC | CAB | H10 | 119.9° | 120.0° |
| CAE | CAD | CAC | 121.0° | 120.1° |
| CAE | CAD | SAH | 118.2° | 119.9° |
| CAD | CAE | H14 | 119.8° | 119.9° |
| CAC | CAD | SAH | 120.8° | 119.9° |
| CAD | CAC | H9 | 120.8° | 119.9° |
| CAS | C6 | C5 | 121.6° | 120.4° |
| CAS | C6 | N1 | 118.2° | 120.4° |
| C6 | CAS | H5 | 109.5° | 109.5° |
| C6 | CAS | H6 | 109.5° | 109.5° |
| C6 | CAS | H7 | 109.5° | 109.5° |
| C6 | C5 | C4 | 117.5° | 118.6° |
| C5 | C6 | N1 | 120.2° | 119.2° |
| C6 | C5 | H1 | 121.2° | 120.7° |
| C5 | C4 | CAR | 120.2° | 120.4° |
| C5 | C4 | N3 | 119.4° | 119.2° |
| C4 | C5 | H1 | 121.2° | 120.7° |
| CAD | SAH | NAK | 107.2° | 107.2° |
| CAD | SAH | OAI | 107.9° | 106.4° |
| CAD | SAH | OAJ | 109.4° | 106.4° |
| C6 | N1 | C2 | 122.5° | 120.7° |
| CAR | C4 | N3 | 120.4° | 120.4° |
| C4 | CAR | H2 | 109.5° | 109.5° |
| C4 | CAR | H3 | 109.5° | 109.5° |
| C4 | CAR | H4 | 109.5° | 109.4° |
| C4 | N3 | C2 | 122.4° | 120.7° |
| N1 | C2 | N3 | 118.0° | 121.6° |
| N1 | C2 | NAK | 116.8° | 119.2° |
| N3 | C2 | NAK | 125.2° | 119.2° |
| C2 | NAK | SAH | 123.4° | 120.0° |
| C2 | NAK | H8 | 105.9° | 120.0° |
| NAK | SAH | OAI | 108.2° | 106.4° |
| NAK | SAH | OAJ | 111.9° | 106.4° |
| SAH | NAK | H8 | 105.9° | 120.0° |
| OAI | SAH | OAJ | 112.0° | 123.2° |
| H2 | CAR | H3 | 109.4° | 109.5° |
| H2 | CAR | H4 | 109.5° | 109.4° |
| H3 | CAR | H4 | 109.5° | 109.5° |
| H5 | CAS | H6 | 109.4° | 109.5° |
| H5 | CAS | H7 | 109.5° | 109.5° |
| H6 | CAS | H7 | 109.5° | 109.5° |
| H11 | NAG | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAG | CAA | CAF | CAB | 179.2° | 179.8° |
| NAG | CAA | CAF | CAE | 176.8° | 180.0° |
| NAG | CAA | CAB | CAC | 177.8° | 179.7° |
| NAG | CAA | CAB | H10 | 2.2° | 0.2° |
| CAA | NAG | H11 | H12 | 120.0° | 179.9° |
| NAG | CAA | CAF | H13 | 3.2° | 0.2° |
| CAA | CAF | CAE | H13 | 180.0° | 179.8° |
| CAF | CAA | CAB | CAC | 1.3° | 0.1° |
| CAA | CAF | CAE | CAD | 2.6° | 0.5° |
| CAF | CAA | CAB | H10 | 178.7° | 180.0° |
| CAF | CAA | NAG | H11 | 180.0° | 0.1° |
| CAF | CAA | NAG | H12 | 60.0° | 180.0° |
| CAA | CAF | CAE | H14 | 177.4° | 180.0° |
| CAB | CAA | CAF | CAE | 2.4° | 0.2° |
| CAA | CAB | CAC | H10 | 180.0° | 179.9° |
| CAA | CAB | CAC | CAD | 0.5° | 0.1° |
| CAA | CAB | CAC | H9 | 179.5° | 180.0° |
| CAB | CAA | NAG | H11 | 0.8° | 179.7° |
| CAB | CAA | NAG | H12 | 119.2° | 0.2° |
| CAB | CAA | CAF | H13 | 177.7° | 180.0° |
| CAF | CAE | CAD | H14 | 180.0° | 179.5° |
| CAF | CAE | CAD | CAC | 1.9° | 0.5° |
| CAF | CAE | CAD | SAH | 179.4° | 179.8° |
| CAB | CAC | CAD | CAE | 0.8° | 0.2° |
| CAB | CAC | CAD | H9 | 180.0° | 179.9° |
| CAB | CAC | CAD | SAH | 178.2° | 179.9° |
| CAE | CAD | CAC | SAH | 177.4° | 179.7° |
| CAE | CAD | SAH | NAK | 80.1° | 90.3° |
| CAE | CAD | SAH | OAI | 163.5° | 156.2° |
| CAE | CAD | SAH | OAJ | 41.5° | 23.2° |
| CAE | CAD | CAC | H9 | 179.2° | 179.7° |
| CAD | CAE | CAF | H13 | 177.4° | 179.7° |
| CAC | CAD | SAH | NAK | 97.4° | 90.0° |
| CAC | CAD | SAH | OAI | 18.9° | 23.5° |
| CAC | CAD | SAH | OAJ | 141.0° | 156.5° |
| CAD | CAC | CAB | H10 | 179.5° | 180.0° |
| CAC | CAD | CAE | H14 | 178.1° | 179.9° |
| CAS | C6 | C5 | N1 | 178.5° | 180.0° |
| CAS | C6 | C5 | C4 | 179.8° | 180.0° |
| CAS | C6 | N1 | C2 | 179.8° | 180.0° |
| CAS | C6 | C5 | H1 | 0.2° | 0.0° |
| C6 | CAS | H5 | H6 | 120.0° | 120.0° |
| C6 | CAS | H5 | H7 | 120.0° | 120.0° |
| C6 | CAS | H6 | H7 | 120.0° | 120.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | CAR | 178.7° | 179.7° |
| C6 | C5 | C4 | N3 | 0.4° | 0.0° |
| C5 | C6 | N1 | C2 | 1.6° | 0.0° |
| C5 | C6 | CAS | H5 | 178.6° | 90.0° |
| C5 | C6 | CAS | H6 | 61.5° | 150.0° |
| C5 | C6 | CAS | H7 | 58.5° | 30.0° |
| C4 | C5 | C6 | N1 | 1.7° | 0.0° |
| C5 | C4 | CAR | N3 | 179.0° | 179.8° |
| C5 | C4 | N3 | C2 | 1.1° | 0.0° |
| C5 | C4 | CAR | H2 | 179.0° | 89.8° |
| C5 | C4 | CAR | H3 | 61.0° | 30.3° |
| C5 | C4 | CAR | H4 | 59.0° | 150.3° |
| CAD | SAH | NAK | C2 | 87.3° | 65.0° |
| CAD | SAH | NAK | OAI | 116.2° | 113.6° |
| CAD | SAH | NAK | OAJ | 119.9° | 113.5° |
| CAD | SAH | OAI | OAJ | 120.5° | 123.0° |
| CAD | SAH | NAK | H8 | 34.6° | 115.0° |
| SAH | CAD | CAC | H9 | 1.8° | 0.0° |
| SAH | CAD | CAE | H14 | 0.6° | 0.2° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| C6 | N1 | C2 | NAK | 179.4° | 180.0° |
| N1 | C6 | C5 | H1 | 178.3° | 180.0° |
| N1 | C6 | CAS | H5 | 0.0° | 90.0° |
| N1 | C6 | CAS | H6 | 120.0° | 30.0° |
| N1 | C6 | CAS | H7 | 120.0° | 150.0° |
| CAR | C4 | N3 | C2 | 179.9° | 179.8° |
| CAR | C4 | C5 | H1 | 1.4° | 0.2° |
| C4 | CAR | H2 | H3 | 120.0° | 120.1° |
| C4 | CAR | H2 | H4 | 120.0° | 119.9° |
| C4 | CAR | H3 | H4 | 120.0° | 120.0° |
| C4 | N3 | C2 | N1 | 1.2° | 0.1° |
| C4 | N3 | C2 | NAK | 179.3° | 180.0° |
| N3 | C4 | C5 | H1 | 179.6° | 180.0° |
| N3 | C4 | CAR | H2 | 0.0° | 90.0° |
| N3 | C4 | CAR | H3 | 120.0° | 150.0° |
| N3 | C4 | CAR | H4 | 120.0° | 29.9° |
| N1 | C2 | N3 | NAK | 179.5° | 179.9° |
| N1 | C2 | NAK | SAH | 171.2° | 165.0° |
| N1 | C2 | NAK | H8 | 66.9° | 15.1° |
| N3 | C2 | NAK | SAH | 9.3° | 14.9° |
| N3 | C2 | NAK | H8 | 112.6° | 165.0° |
| C2 | NAK | SAH | H8 | 121.9° | 179.9° |
| C2 | NAK | SAH | OAI | 28.8° | 178.5° |
| C2 | NAK | SAH | OAJ | 152.7° | 48.6° |
| NAK | SAH | OAI | OAJ | 123.9° | 122.9° |
| OAI | SAH | NAK | H8 | 150.7° | 1.4° |
| OAJ | SAH | NAK | H8 | 85.4° | 131.5° |
| H2 | CAR | H3 | H4 | 120.0° | 120.0° |
| H5 | CAS | H6 | H7 | 120.0° | 120.0° |
| H9 | CAC | CAB | H10 | 0.5° | 0.1° |
| H13 | CAF | CAE | H14 | 2.6° | 0.2° |
