5A1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.31Å | Aromatic |
| C4 | SAS | sing | 1.76Å | 1.59Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.36Å | Aromatic |
| C5 | CAI | sing | 1.45Å | 1.35Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | NAZ | sing | 1.38Å | 1.37Å | |
| N1 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.37Å | Aromatic |
| FAC | CBB | sing | 1.40Å | 1.33Å | |
| CBB | FAD | sing | 1.40Å | 1.33Å | |
| CBB | FAE | sing | 1.40Å | 1.33Å | |
| CBB | CBC | sing | 1.53Å | 1.51Å | |
| CBC | FAF | sing | 1.40Å | 1.32Å | |
| CBC | FAG | sing | 1.40Å | 1.32Å | |
| CBC | CAU | sing | 1.51Å | 1.50Å | |
| CAU | SAS | sing | 1.75Å | 1.50Å | Aromatic |
| CAU | CAI | doub | 1.32Å | 1.35Å | Aromatic |
| NAZ | CAM | sing | 1.47Å | 1.48Å | |
| NAZ | CAL | sing | 1.47Å | 1.48Å | |
| CAM | CAK | sing | 1.53Å | 1.55Å | |
| CAK | NAY | sing | 1.47Å | 1.49Å | |
| CAL | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | NAY | sing | 1.47Å | 1.48Å | |
| NAY | CAT | sing | 1.38Å | 1.33Å | |
| CAT | SAR | sing | 1.77Å | 1.64Å | |
| CAT | NAO | doub | 1.28Å | 1.33Å | |
| SAR | CBA | sing | 1.82Å | 1.73Å | |
| CBA | CAA | sing | 1.53Å | 1.53Å | |
| CBA | CAB | sing | 1.53Å | 1.53Å | |
| CBA | CAN | sing | 1.54Å | 1.50Å | |
| CAN | NAO | sing | 1.45Å | 1.48Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAB | H16 | sing | 1.09Å | 1.10Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 122.4° | 119.1° |
| C5 | C4 | SAS | 111.8° | 109.6° |
| C4 | C5 | C6 | 119.2° | 117.5° |
| C4 | C5 | CAI | 108.1° | 112.0° |
| N3 | C4 | SAS | 125.8° | 131.3° |
| C4 | N3 | C2 | 120.8° | 121.0° |
| C4 | SAS | CAU | 95.0° | 92.2° |
| C6 | C5 | CAI | 132.7° | 130.5° |
| C5 | C6 | N1 | 118.3° | 119.0° |
| C5 | C6 | NAZ | 125.3° | 120.5° |
| C5 | CAI | CAU | 112.2° | 114.8° |
| C5 | CAI | H2 | 123.9° | 122.6° |
| N1 | C6 | NAZ | 116.4° | 120.5° |
| C6 | N1 | C2 | 123.2° | 121.1° |
| C6 | NAZ | CAM | 123.3° | 111.0° |
| C6 | NAZ | CAL | 119.0° | 111.0° |
| N1 | C2 | N3 | 116.1° | 122.3° |
| N1 | C2 | H3 | 121.9° | 118.9° |
| N3 | C2 | H3 | 121.9° | 118.9° |
| FAC | CBB | FAD | 109.5° | 109.4° |
| FAC | CBB | FAE | 109.4° | 109.4° |
| FAC | CBB | CBC | 109.5° | 109.5° |
| FAD | CBB | FAE | 109.5° | 109.5° |
| FAD | CBB | CBC | 109.5° | 109.5° |
| FAE | CBB | CBC | 109.5° | 109.5° |
| CBB | CBC | FAF | 108.1° | 109.5° |
| CBB | CBC | FAG | 108.1° | 109.5° |
| CBB | CBC | CAU | 116.5° | 109.5° |
| FAF | CBC | FAG | 108.2° | 109.4° |
| FAF | CBC | CAU | 107.9° | 109.5° |
| FAG | CBC | CAU | 107.9° | 109.5° |
| CBC | CAU | SAS | 118.8° | 124.3° |
| CBC | CAU | CAI | 128.3° | 124.3° |
| SAS | CAU | CAI | 112.8° | 111.4° |
| CAU | CAI | H2 | 123.9° | 122.6° |
| CAM | NAZ | CAL | 117.5° | 111.3° |
| NAZ | CAM | CAK | 111.6° | 109.3° |
| NAZ | CAM | H4 | 108.9° | 109.4° |
| NAZ | CAM | H5 | 108.9° | 109.5° |
| NAZ | CAL | CAJ | 111.0° | 109.3° |
| NAZ | CAL | H8 | 109.1° | 109.5° |
| NAZ | CAL | H9 | 109.1° | 109.5° |
| CAM | CAK | NAY | 113.7° | 108.5° |
| CAK | CAM | H4 | 108.9° | 109.5° |
| CAK | CAM | H5 | 108.9° | 109.5° |
| CAM | CAK | H6 | 108.4° | 109.7° |
| CAM | CAK | H7 | 108.4° | 109.6° |
| CAK | NAY | CAJ | 118.0° | 118.2° |
| CAK | NAY | CAT | 120.0° | 120.9° |
| NAY | CAK | H6 | 108.4° | 109.6° |
| NAY | CAK | H7 | 108.4° | 109.6° |
| CAL | CAJ | NAY | 110.7° | 108.5° |
| CAJ | CAL | H8 | 109.1° | 109.5° |
| CAJ | CAL | H9 | 109.1° | 109.4° |
| CAL | CAJ | H10 | 109.2° | 109.6° |
| CAL | CAJ | H11 | 109.2° | 109.6° |
| CAJ | NAY | CAT | 122.1° | 120.9° |
| NAY | CAJ | H10 | 109.1° | 109.6° |
| NAY | CAJ | H11 | 109.2° | 109.7° |
| NAY | CAT | SAR | 125.3° | 125.0° |
| NAY | CAT | NAO | 122.3° | 125.0° |
| SAR | CAT | NAO | 112.4° | 110.0° |
| CAT | SAR | CBA | 97.0° | 95.7° |
| CAT | NAO | CAN | 115.8° | 119.9° |
| SAR | CBA | CAA | 109.8° | 110.7° |
| SAR | CBA | CAB | 109.8° | 110.7° |
| SAR | CBA | CAN | 106.9° | 103.3° |
| CAA | CBA | CAB | 109.6° | 110.6° |
| CAA | CBA | CAN | 110.4° | 110.6° |
| CBA | CAA | H12 | 109.5° | 109.5° |
| CBA | CAA | H13 | 109.5° | 109.4° |
| CBA | CAA | H14 | 109.5° | 109.5° |
| CAB | CBA | CAN | 110.4° | 110.8° |
| CBA | CAB | H15 | 109.5° | 109.5° |
| CBA | CAB | H16 | 109.5° | 109.5° |
| CBA | CAB | H17 | 109.5° | 109.4° |
| CBA | CAN | NAO | 107.8° | 111.2° |
| CBA | CAN | H18 | 109.9° | 109.2° |
| CBA | CAN | H19 | 109.9° | 109.1° |
| NAO | CAN | H18 | 109.9° | 109.3° |
| NAO | CAN | H19 | 109.9° | 108.9° |
| H4 | CAM | H5 | 109.5° | 109.6° |
| H6 | CAK | H7 | 109.5° | 109.8° |
| H8 | CAL | H9 | 109.5° | 109.5° |
| H10 | CAJ | H11 | 109.5° | 109.8° |
| H12 | CAA | H13 | 109.5° | 109.5° |
| H12 | CAA | H14 | 109.4° | 109.5° |
| H13 | CAA | H14 | 109.4° | 109.5° |
| H15 | CAB | H16 | 109.5° | 109.5° |
| H15 | CAB | H17 | 109.5° | 109.5° |
| H16 | CAB | H17 | 109.5° | 109.5° |
| H18 | CAN | H19 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | SAS | 178.2° | 179.7° |
| C4 | C5 | C6 | CAI | 179.5° | 180.0° |
| C4 | C5 | C6 | N1 | 0.9° | 0.0° |
| C4 | C5 | C6 | NAZ | 177.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C5 | C4 | SAS | CAU | 3.3° | 0.0° |
| C4 | C5 | CAI | CAU | 0.9° | 0.5° |
| C4 | C5 | CAI | H2 | 179.1° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | CAI | 179.8° | 180.0° |
| C4 | N3 | C2 | N1 | 1.8° | 0.0° |
| N3 | C4 | SAS | CAU | 178.3° | 179.7° |
| C4 | N3 | C2 | H3 | 178.2° | 180.0° |
| SAS | C4 | C5 | C6 | 178.6° | 179.8° |
| SAS | C4 | C5 | CAI | 1.8° | 0.2° |
| SAS | C4 | N3 | C2 | 177.8° | 179.7° |
| C4 | SAS | CAU | CBC | 179.6° | 180.0° |
| C4 | SAS | CAU | CAI | 3.8° | 0.3° |
| C5 | C6 | N1 | NAZ | 178.9° | 179.9° |
| C5 | C6 | N1 | C2 | 2.5° | 0.0° |
| C6 | C5 | CAI | CAU | 178.7° | 179.5° |
| C5 | C6 | NAZ | CAM | 161.7° | 180.0° |
| C5 | C6 | NAZ | CAL | 24.1° | 55.7° |
| C6 | C5 | CAI | H2 | 1.3° | 0.0° |
| CAI | C5 | C6 | N1 | 178.6° | 180.0° |
| CAI | C5 | C6 | NAZ | 2.6° | 0.0° |
| C5 | CAI | CAU | CBC | 179.6° | 179.8° |
| C5 | CAI | CAU | SAS | 3.4° | 0.5° |
| C5 | CAI | CAU | H2 | 180.0° | 179.5° |
| C6 | N1 | C2 | N3 | 3.0° | 0.0° |
| N1 | C6 | NAZ | CAM | 19.4° | 0.0° |
| N1 | C6 | NAZ | CAL | 154.8° | 124.2° |
| C6 | N1 | C2 | H3 | 177.0° | 180.0° |
| NAZ | C6 | N1 | C2 | 176.4° | 180.0° |
| C6 | NAZ | CAM | CAL | 174.3° | 124.1° |
| C6 | NAZ | CAM | CAK | 172.3° | 172.7° |
| C6 | NAZ | CAL | CAJ | 123.9° | 172.7° |
| C6 | NAZ | CAM | H4 | 67.3° | 52.8° |
| C6 | NAZ | CAM | H5 | 52.0° | 67.3° |
| C6 | NAZ | CAL | H8 | 3.6° | 67.3° |
| C6 | NAZ | CAL | H9 | 115.9° | 52.8° |
| N1 | C2 | N3 | H3 | 180.0° | 180.0° |
| FAC | CBB | FAD | FAE | 120.0° | 119.9° |
| FAC | CBB | FAD | CBC | 120.0° | 120.0° |
| FAC | CBB | FAE | CBC | 120.0° | 120.0° |
| FAC | CBB | CBC | FAF | 63.7° | 60.1° |
| FAC | CBB | CBC | FAG | 53.1° | 180.0° |
| FAC | CBB | CBC | CAU | 174.7° | 60.0° |
| FAD | CBB | FAE | CBC | 120.0° | 120.1° |
| FAD | CBB | CBC | FAF | 56.3° | 59.9° |
| FAD | CBB | CBC | FAG | 173.2° | 60.0° |
| FAD | CBB | CBC | CAU | 65.3° | 180.0° |
| FAE | CBB | CBC | FAF | 176.3° | NaN° |
| FAE | CBB | CBC | FAG | 66.8° | 60.1° |
| FAE | CBB | CBC | CAU | 54.7° | 60.0° |
| CBB | CBC | FAF | FAG | 116.8° | 119.9° |
| CBB | CBC | FAF | CAU | 126.8° | 120.0° |
| CBB | CBC | FAG | CAU | 126.8° | 120.1° |
| CBB | CBC | CAU | SAS | 89.1° | 90.0° |
| CBB | CBC | CAU | CAI | 94.9° | 90.3° |
| FAF | CBC | FAG | CAU | 116.5° | 120.0° |
| FAF | CBC | CAU | SAS | 32.6° | 150.0° |
| FAF | CBC | CAU | CAI | 143.4° | 29.7° |
| FAG | CBC | CAU | SAS | 149.2° | 30.1° |
| FAG | CBC | CAU | CAI | 26.8° | 149.6° |
| CBC | CAU | SAS | CAI | 176.6° | 179.7° |
| CBC | CAU | CAI | H2 | 0.4° | 0.3° |
| SAS | CAU | CAI | H2 | 176.6° | 180.0° |
| NAZ | CAM | CAK | H4 | 120.3° | 119.9° |
| NAZ | CAM | CAK | H5 | 120.3° | 119.9° |
| NAZ | CAM | CAK | NAY | 43.2° | 53.9° |
| CAM | NAZ | CAL | CAJ | 50.7° | 63.1° |
| NAZ | CAM | H4 | H5 | 119.0° | 120.1° |
| NAZ | CAM | CAK | H6 | 77.5° | 65.8° |
| NAZ | CAM | CAK | H7 | 163.8° | 173.5° |
| CAM | NAZ | CAL | H8 | 170.9° | 56.8° |
| CAM | NAZ | CAL | H9 | 69.6° | 176.9° |
| CAL | NAZ | CAM | CAK | 1.9° | 63.1° |
| NAZ | CAL | CAJ | H8 | 120.2° | 120.0° |
| NAZ | CAL | CAJ | H9 | 120.3° | 120.0° |
| NAZ | CAL | CAJ | NAY | 53.2° | 53.9° |
| CAL | NAZ | CAM | H4 | 118.4° | 176.9° |
| CAL | NAZ | CAM | H5 | 122.3° | 56.8° |
| NAZ | CAL | H8 | H9 | 119.3° | 120.1° |
| NAZ | CAL | CAJ | H10 | 66.9° | 173.5° |
| NAZ | CAL | CAJ | H11 | 173.4° | 65.9° |
| CAM | CAK | NAY | H6 | 120.6° | 119.7° |
| CAM | CAK | NAY | H7 | 120.6° | 119.6° |
| CAM | CAK | NAY | CAJ | 40.0° | 51.2° |
| CAM | CAK | NAY | CAT | 139.6° | 128.8° |
| CAK | CAM | H4 | H5 | 119.1° | 120.1° |
| CAM | CAK | H6 | H7 | 118.0° | 120.5° |
| CAK | NAY | CAJ | CAL | 8.5° | 51.2° |
| CAK | NAY | CAJ | CAT | 179.6° | 179.9° |
| CAK | NAY | CAT | SAR | 179.7° | 180.0° |
| CAK | NAY | CAT | NAO | 0.7° | 0.2° |
| NAY | CAK | CAM | H4 | 163.5° | 173.8° |
| NAY | CAK | CAM | H5 | 77.1° | 66.1° |
| NAY | CAK | H6 | H7 | 118.1° | 120.5° |
| CAK | NAY | CAJ | H10 | 111.7° | 170.9° |
| CAK | NAY | CAJ | H11 | 128.7° | 68.5° |
| CAL | CAJ | NAY | H10 | 120.2° | 119.7° |
| CAL | CAJ | NAY | H11 | 120.2° | 119.7° |
| CAL | CAJ | NAY | CAT | 171.9° | 128.8° |
| CAJ | CAL | H8 | H9 | 119.3° | 120.0° |
| CAL | CAJ | H10 | H11 | 119.4° | 120.5° |
| CAJ | NAY | CAT | SAR | 0.1° | 0.0° |
| CAJ | NAY | CAT | NAO | 179.7° | 179.8° |
| CAJ | NAY | CAK | H6 | 80.6° | 68.5° |
| CAJ | NAY | CAK | H7 | 160.6° | 170.9° |
| NAY | CAJ | CAL | H8 | 173.5° | 66.1° |
| NAY | CAJ | CAL | H9 | 67.0° | 173.8° |
| NAY | CAJ | H10 | H11 | 119.4° | 120.5° |
| NAY | CAT | SAR | NAO | 179.6° | 179.8° |
| NAY | CAT | SAR | CBA | 178.3° | 180.0° |
| NAY | CAT | NAO | CAN | 179.8° | 179.8° |
| CAT | NAY | CAK | H6 | 99.7° | 111.5° |
| CAT | NAY | CAK | H7 | 19.0° | 9.2° |
| CAT | NAY | CAJ | H10 | 67.9° | 9.1° |
| CAT | NAY | CAJ | H11 | 51.7° | 111.5° |
| CAT | SAR | CBA | CAA | 122.3° | 118.4° |
| CAT | SAR | CBA | CAB | 117.1° | 118.6° |
| CAT | SAR | CBA | CAN | 2.6° | 0.0° |
| SAR | CAT | NAO | CAN | 0.6° | 0.4° |
| NAO | CAT | SAR | CBA | 1.3° | 0.2° |
| CAT | NAO | CAN | CBA | 2.5° | 0.4° |
| CAT | NAO | CAN | H18 | 117.2° | 120.2° |
| CAT | NAO | CAN | H19 | 122.2° | 120.7° |
| SAR | CBA | CAA | CAB | 120.7° | 123.0° |
| SAR | CBA | CAA | CAN | 117.6° | 113.8° |
| SAR | CBA | CAB | CAN | 117.6° | 113.9° |
| SAR | CBA | CAN | NAO | 3.1° | 0.2° |
| SAR | CBA | CAA | H12 | 180.0° | 61.5° |
| SAR | CBA | CAA | H13 | 60.0° | 178.5° |
| SAR | CBA | CAA | H14 | 60.0° | 58.5° |
| SAR | CBA | CAB | H15 | 180.0° | 58.5° |
| SAR | CBA | CAB | H16 | 60.0° | 178.5° |
| SAR | CBA | CAB | H17 | 60.0° | 61.5° |
| SAR | CBA | CAN | H18 | 116.6° | 120.5° |
| SAR | CBA | CAN | H19 | 122.8° | 120.4° |
| CAA | CBA | CAB | CAN | 121.8° | 123.0° |
| CAA | CBA | CAN | NAO | 122.4° | 118.7° |
| CBA | CAA | H12 | H13 | 120.0° | 119.9° |
| CBA | CAA | H12 | H14 | 120.0° | 120.0° |
| CBA | CAA | H13 | H14 | 120.0° | 120.0° |
| CAA | CBA | CAB | H15 | 59.3° | 178.5° |
| CAA | CBA | CAB | H16 | 60.7° | 58.4° |
| CAA | CBA | CAB | H17 | 179.3° | 61.6° |
| CAA | CBA | CAN | H18 | 2.7° | 2.0° |
| CAA | CBA | CAN | H19 | 117.8° | 121.1° |
| CAB | CBA | CAN | NAO | 116.2° | 118.3° |
| CAB | CBA | CAA | H12 | 59.3° | 61.5° |
| CAB | CBA | CAA | H13 | 179.3° | 58.5° |
| CAB | CBA | CAA | H14 | 60.7° | 178.4° |
| CBA | CAB | H15 | H16 | 120.0° | 120.0° |
| CBA | CAB | H15 | H17 | 120.0° | 119.9° |
| CBA | CAB | H16 | H17 | 120.0° | 120.0° |
| CAB | CBA | CAN | H18 | 124.0° | 121.0° |
| CAB | CBA | CAN | H19 | 3.5° | 1.9° |
| CBA | CAN | NAO | H18 | 119.7° | 120.6° |
| CBA | CAN | NAO | H19 | 119.7° | 120.3° |
| CAN | CBA | CAA | H12 | 62.4° | 175.3° |
| CAN | CBA | CAA | H13 | 57.6° | 64.7° |
| CAN | CBA | CAA | H14 | 177.6° | 55.3° |
| CAN | CBA | CAB | H15 | 62.4° | 55.4° |
| CAN | CBA | CAB | H16 | 177.5° | 64.6° |
| CAN | CBA | CAB | H17 | 57.6° | 175.4° |
| CBA | CAN | H18 | H19 | 120.8° | 119.1° |
| NAO | CAN | H18 | H19 | 120.8° | 119.0° |
| H4 | CAM | CAK | H6 | 42.9° | 54.1° |
| H4 | CAM | CAK | H7 | 75.9° | 66.6° |
| H5 | CAM | CAK | H6 | 162.3° | 174.2° |
| H5 | CAM | CAK | H7 | 43.5° | 53.6° |
| H8 | CAL | CAJ | H10 | 53.3° | 53.5° |
| H8 | CAL | CAJ | H11 | 66.3° | 174.1° |
| H9 | CAL | CAJ | H10 | 172.8° | 66.5° |
| H9 | CAL | CAJ | H11 | 53.2° | 54.1° |
| H12 | CAA | H13 | H14 | 119.9° | 120.1° |
| H15 | CAB | H16 | H17 | 120.0° | 120.0° |
