59M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.32Å | Aromatic |
| C4 | SAR | sing | 1.76Å | 1.63Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.36Å | Aromatic |
| C5 | CAF | sing | 1.45Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | NAZ | sing | 1.38Å | 1.36Å | |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.38Å | Aromatic |
| FAB | CBA | sing | 1.40Å | 1.34Å | |
| CBA | FAC | sing | 1.40Å | 1.33Å | |
| CBA | FAD | sing | 1.40Å | 1.33Å | |
| CBA | CAL | sing | 1.53Å | 1.54Å | |
| CAL | CAS | sing | 1.51Å | 1.52Å | |
| CAS | SAR | sing | 1.75Å | 1.56Å | Aromatic |
| CAS | CAF | doub | 1.32Å | 1.35Å | Aromatic |
| NAZ | CAK | sing | 1.47Å | 1.48Å | |
| NAZ | CAJ | sing | 1.47Å | 1.49Å | |
| CAK | CAI | sing | 1.53Å | 1.55Å | |
| CAI | NAY | sing | 1.47Å | 1.49Å | |
| CAJ | CAH | sing | 1.53Å | 1.55Å | |
| CAH | NAY | sing | 1.47Å | 1.48Å | |
| NAY | CAU | sing | 1.39Å | 1.32Å | |
| CAU | SAQ | sing | 1.76Å | 1.57Å | Aromatic |
| CAU | NAP | doub | 1.30Å | 1.33Å | Aromatic |
| SAQ | CAT | sing | 1.76Å | 1.55Å | Aromatic |
| NAP | NAO | sing | 1.26Å | 1.19Å | Aromatic |
| NAO | CAT | doub | 1.29Å | 1.33Å | Aromatic |
| CAT | CAG | sing | 1.51Å | 1.52Å | |
| CAG | FAA | sing | 1.40Å | 1.30Å | |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H17 | sing | 1.09Å | 1.10Å | |
| CAG | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 121.6° | 119.1° |
| C5 | C4 | SAR | 110.8° | 109.6° |
| C4 | C5 | C6 | 118.9° | 117.6° |
| C4 | C5 | CAF | 109.6° | 112.0° |
| N3 | C4 | SAR | 127.6° | 131.3° |
| C4 | N3 | C2 | 120.9° | 121.0° |
| C4 | SAR | CAS | 94.6° | 92.2° |
| C6 | C5 | CAF | 131.4° | 130.5° |
| C5 | C6 | N1 | 120.0° | 119.0° |
| C5 | C6 | NAZ | 124.7° | 120.5° |
| C5 | CAF | CAS | 113.7° | 114.8° |
| C5 | CAF | H3 | 123.1° | 122.6° |
| N1 | C6 | NAZ | 115.3° | 120.5° |
| C6 | N1 | C2 | 121.9° | 121.2° |
| C6 | NAZ | CAK | 123.2° | 111.0° |
| C6 | NAZ | CAJ | 119.2° | 111.0° |
| N1 | C2 | N3 | 116.6° | 122.1° |
| N1 | C2 | H4 | 121.7° | 118.9° |
| N3 | C2 | H4 | 121.7° | 118.9° |
| FAB | CBA | FAC | 108.9° | 109.5° |
| FAB | CBA | FAD | 108.9° | 109.4° |
| FAB | CBA | CAL | 109.6° | 109.4° |
| FAC | CBA | FAD | 109.3° | 109.5° |
| FAC | CBA | CAL | 110.1° | 109.5° |
| FAD | CBA | CAL | 110.0° | 109.5° |
| CBA | CAL | CAS | 111.8° | 109.5° |
| CBA | CAL | H1 | 108.9° | 109.5° |
| CBA | CAL | H2 | 108.9° | 109.5° |
| CAL | CAS | SAR | 121.7° | 124.3° |
| CAL | CAS | CAF | 127.1° | 124.3° |
| CAS | CAL | H1 | 108.9° | 109.4° |
| CAS | CAL | H2 | 108.9° | 109.5° |
| SAR | CAS | CAF | 111.2° | 111.4° |
| CAS | CAF | H3 | 123.1° | 122.6° |
| CAK | NAZ | CAJ | 117.4° | 110.9° |
| NAZ | CAK | CAI | 111.2° | 109.4° |
| NAZ | CAK | H5 | 109.0° | 109.4° |
| NAZ | CAK | H6 | 109.0° | 109.5° |
| NAZ | CAJ | CAH | 112.8° | 109.4° |
| NAZ | CAJ | H9 | 108.6° | 109.5° |
| NAZ | CAJ | H10 | 108.6° | 109.5° |
| CAK | CAI | NAY | 112.8° | 109.3° |
| CAI | CAK | H5 | 109.0° | 109.5° |
| CAI | CAK | H6 | 109.1° | 109.5° |
| CAK | CAI | H7 | 108.6° | 109.5° |
| CAK | CAI | H8 | 108.6° | 109.5° |
| CAI | NAY | CAH | 117.4° | 110.9° |
| CAI | NAY | CAU | 118.0° | 111.0° |
| NAY | CAI | H7 | 108.6° | 109.5° |
| NAY | CAI | H8 | 108.6° | 109.5° |
| CAJ | CAH | NAY | 111.1° | 109.3° |
| CAH | CAJ | H9 | 108.6° | 109.5° |
| CAH | CAJ | H10 | 108.6° | 109.5° |
| CAJ | CAH | H11 | 109.0° | 109.5° |
| CAJ | CAH | H12 | 109.0° | 109.5° |
| CAH | NAY | CAU | 124.5° | 111.0° |
| NAY | CAH | H11 | 109.0° | 109.5° |
| NAY | CAH | H12 | 109.1° | 109.5° |
| NAY | CAU | SAQ | 126.2° | 126.2° |
| NAY | CAU | NAP | 121.9° | 126.2° |
| SAQ | CAU | NAP | 111.9° | 107.7° |
| CAU | SAQ | CAT | 90.3° | 88.9° |
| CAU | NAP | NAO | 112.4° | 117.7° |
| SAQ | CAT | NAO | 112.7° | 107.9° |
| SAQ | CAT | CAG | 124.9° | 126.1° |
| NAP | NAO | CAT | 112.7° | 117.9° |
| NAO | CAT | CAG | 122.3° | 126.1° |
| CAT | CAG | FAA | 109.2° | 109.5° |
| CAT | CAG | H17 | 109.6° | 109.5° |
| CAT | CAG | H18 | 109.5° | 109.5° |
| FAA | CAG | H17 | 109.5° | 109.5° |
| FAA | CAG | H18 | 109.6° | 109.4° |
| H1 | CAL | H2 | 109.5° | 109.5° |
| H5 | CAK | H6 | 109.5° | 109.5° |
| H7 | CAI | H8 | 109.5° | 109.6° |
| H9 | CAJ | H10 | 109.5° | 109.5° |
| H11 | CAH | H12 | 109.5° | 109.5° |
| H17 | CAG | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | SAR | 179.3° | 179.7° |
| C4 | C5 | C6 | CAF | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | NAZ | 178.7° | 180.0° |
| C5 | C4 | N3 | C2 | 0.9° | 0.0° |
| C5 | C4 | SAR | CAS | 1.7° | 0.0° |
| C4 | C5 | CAF | CAS | 0.2° | 0.4° |
| C4 | C5 | CAF | H3 | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | CAF | 179.5° | 180.0° |
| C4 | N3 | C2 | N1 | 1.4° | 0.0° |
| N3 | C4 | SAR | CAS | 178.9° | 179.7° |
| C4 | N3 | C2 | H4 | 178.7° | 180.0° |
| SAR | C4 | C5 | C6 | 179.3° | 179.7° |
| SAR | C4 | C5 | CAF | 1.1° | 0.2° |
| SAR | C4 | N3 | C2 | 178.4° | 179.7° |
| C4 | SAR | CAS | CAL | 179.2° | 179.9° |
| C4 | SAR | CAS | CAF | 1.8° | 0.2° |
| C5 | C6 | N1 | NAZ | 178.8° | 180.0° |
| C5 | C6 | N1 | C2 | 0.5° | 0.1° |
| C6 | C5 | CAF | CAS | 179.4° | 179.5° |
| C5 | C6 | NAZ | CAK | 157.5° | 180.0° |
| C5 | C6 | NAZ | CAJ | 27.1° | 56.2° |
| C6 | C5 | CAF | H3 | 0.6° | 0.1° |
| CAF | C5 | C6 | N1 | 179.6° | 180.0° |
| CAF | C5 | C6 | NAZ | 1.7° | 0.0° |
| C5 | CAF | CAS | CAL | 179.6° | 179.8° |
| C5 | CAF | CAS | SAR | 1.5° | 0.4° |
| C5 | CAF | CAS | H3 | 180.0° | 179.6° |
| C6 | N1 | C2 | N3 | 1.2° | 0.1° |
| N1 | C6 | NAZ | CAK | 23.8° | 0.0° |
| N1 | C6 | NAZ | CAJ | 151.7° | 123.8° |
| C6 | N1 | C2 | H4 | 178.8° | 180.0° |
| NAZ | C6 | N1 | C2 | 178.3° | 180.0° |
| C6 | NAZ | CAK | CAJ | 175.5° | 123.9° |
| C6 | NAZ | CAK | CAI | 174.1° | 64.6° |
| C6 | NAZ | CAJ | CAH | 127.4° | 64.5° |
| C6 | NAZ | CAK | H5 | 65.6° | 175.5° |
| C6 | NAZ | CAK | H6 | 53.8° | 55.4° |
| C6 | NAZ | CAJ | H9 | 6.9° | 55.4° |
| C6 | NAZ | CAJ | H10 | 112.1° | 175.5° |
| N1 | C2 | N3 | H4 | 180.0° | 180.0° |
| FAB | CBA | FAC | FAD | 118.8° | 120.0° |
| FAB | CBA | FAC | CAL | 120.2° | 120.0° |
| FAB | CBA | FAD | CAL | 120.2° | 120.0° |
| FAB | CBA | CAL | CAS | 177.1° | 60.0° |
| FAB | CBA | CAL | H1 | 62.5° | 180.0° |
| FAB | CBA | CAL | H2 | 56.8° | 60.0° |
| FAC | CBA | FAD | CAL | 121.0° | 120.1° |
| FAC | CBA | CAL | CAS | 63.1° | 59.9° |
| FAC | CBA | CAL | H1 | 57.2° | 60.0° |
| FAC | CBA | CAL | H2 | 176.5° | 180.0° |
| FAD | CBA | CAL | CAS | 57.4° | 180.0° |
| FAD | CBA | CAL | H1 | 177.8° | 60.0° |
| FAD | CBA | CAL | H2 | 62.9° | 60.0° |
| CBA | CAL | CAS | H1 | 120.4° | 120.0° |
| CBA | CAL | CAS | H2 | 120.3° | 120.0° |
| CBA | CAL | CAS | SAR | 79.7° | 90.0° |
| CBA | CAL | CAS | CAF | 101.5° | 90.2° |
| CBA | CAL | H1 | H2 | 118.9° | 120.0° |
| CAL | CAS | SAR | CAF | 178.9° | 179.8° |
| CAS | CAL | H1 | H2 | 118.9° | 120.0° |
| CAL | CAS | CAF | H3 | 0.4° | 0.1° |
| SAR | CAS | CAL | H1 | 40.7° | 150.0° |
| SAR | CAS | CAL | H2 | 160.0° | 30.0° |
| SAR | CAS | CAF | H3 | 178.5° | 179.9° |
| CAF | CAS | CAL | H1 | 138.1° | 29.8° |
| CAF | CAS | CAL | H2 | 18.8° | 149.8° |
| NAZ | CAK | CAI | H5 | 120.3° | 119.9° |
| NAZ | CAK | CAI | H6 | 120.2° | 120.0° |
| NAZ | CAK | CAI | NAY | 46.2° | 58.4° |
| CAK | NAZ | CAJ | CAH | 48.3° | 59.3° |
| NAZ | CAK | H5 | H6 | 119.2° | 120.1° |
| NAZ | CAK | CAI | H7 | 74.3° | 178.3° |
| NAZ | CAK | CAI | H8 | 166.7° | 61.6° |
| CAK | NAZ | CAJ | H9 | 168.8° | 179.3° |
| CAK | NAZ | CAJ | H10 | 72.2° | 60.7° |
| CAJ | NAZ | CAK | CAI | 1.4° | 59.3° |
| NAZ | CAJ | CAH | H9 | 120.5° | 120.0° |
| NAZ | CAJ | CAH | H10 | 120.5° | 119.9° |
| NAZ | CAJ | CAH | NAY | 46.0° | 58.4° |
| CAJ | NAZ | CAK | H5 | 118.8° | 60.6° |
| CAJ | NAZ | CAK | H6 | 121.7° | 179.3° |
| NAZ | CAJ | H9 | H10 | 118.5° | 120.0° |
| NAZ | CAJ | CAH | H11 | 74.2° | 61.6° |
| NAZ | CAJ | CAH | H12 | 166.3° | 178.4° |
| CAK | CAI | NAY | H7 | 120.5° | 119.9° |
| CAK | CAI | NAY | H8 | 120.5° | 119.9° |
| CAK | CAI | NAY | CAH | 48.5° | 59.3° |
| CAK | CAI | NAY | CAU | 127.3° | 176.8° |
| CAI | CAK | H5 | H6 | 119.2° | 120.1° |
| CAK | CAI | H7 | H8 | 118.5° | 120.1° |
| CAI | NAY | CAH | CAJ | 1.6° | 59.4° |
| CAI | NAY | CAH | CAU | 175.5° | 123.8° |
| CAI | NAY | CAU | SAQ | 174.3° | 180.0° |
| CAI | NAY | CAU | NAP | 4.7° | 0.4° |
| NAY | CAI | CAK | H5 | 166.4° | 61.5° |
| NAY | CAI | CAK | H6 | 74.1° | 178.4° |
| NAY | CAI | H7 | H8 | 118.5° | 120.1° |
| CAI | NAY | CAH | H11 | 121.8° | 60.6° |
| CAI | NAY | CAH | H12 | 118.7° | 179.3° |
| CAJ | CAH | NAY | H11 | 120.2° | 120.0° |
| CAJ | CAH | NAY | H12 | 120.2° | 120.0° |
| CAJ | CAH | NAY | CAU | 173.9° | 176.8° |
| CAH | CAJ | H9 | H10 | 118.5° | 120.1° |
| CAJ | CAH | H11 | H12 | 119.2° | 120.1° |
| CAH | NAY | CAU | SAQ | 1.1° | 56.2° |
| CAH | NAY | CAU | NAP | 179.8° | 124.1° |
| CAH | NAY | CAI | H7 | 72.0° | 179.3° |
| CAH | NAY | CAI | H8 | 169.0° | 60.6° |
| NAY | CAH | CAJ | H9 | 166.5° | 178.4° |
| NAY | CAH | CAJ | H10 | 74.5° | 61.5° |
| NAY | CAH | H11 | H12 | 119.3° | 120.1° |
| NAY | CAU | SAQ | NAP | 179.1° | 179.7° |
| NAY | CAU | SAQ | CAT | 179.4° | 180.0° |
| NAY | CAU | NAP | NAO | 179.4° | 180.0° |
| CAU | NAY | CAI | H7 | 112.2° | 56.9° |
| CAU | NAY | CAI | H8 | 6.8° | 63.2° |
| CAU | NAY | CAH | H11 | 53.7° | 63.2° |
| CAU | NAY | CAH | H12 | 65.8° | 56.8° |
| SAQ | CAU | NAP | NAO | 0.3° | 0.3° |
| CAU | SAQ | CAT | NAO | 0.2° | 0.2° |
| CAU | SAQ | CAT | CAG | 179.9° | 180.0° |
| NAP | CAU | SAQ | CAT | 0.3° | 0.3° |
| CAU | NAP | NAO | CAT | 0.1° | 0.1° |
| SAQ | CAT | NAO | NAP | 0.1° | 0.1° |
| SAQ | CAT | NAO | CAG | 179.7° | 179.8° |
| SAQ | CAT | CAG | FAA | 38.9° | 90.1° |
| SAQ | CAT | CAG | H17 | 158.8° | 30.0° |
| SAQ | CAT | CAG | H18 | 81.1° | 150.0° |
| NAP | NAO | CAT | CAG | 179.8° | 179.9° |
| NAO | CAT | CAG | FAA | 141.5° | 90.2° |
| NAO | CAT | CAG | H17 | 21.5° | 149.7° |
| NAO | CAT | CAG | H18 | 98.6° | 29.7° |
| CAT | CAG | FAA | H17 | 119.9° | 120.1° |
| CAT | CAG | FAA | H18 | 120.0° | 120.0° |
| CAT | CAG | H17 | H18 | 120.1° | 120.0° |
| FAA | CAG | H17 | H18 | 120.1° | 119.9° |
| H5 | CAK | CAI | H7 | 46.0° | 58.4° |
| H5 | CAK | CAI | H8 | 73.1° | 178.5° |
| H6 | CAK | CAI | H7 | 165.5° | 61.7° |
| H6 | CAK | CAI | H8 | 46.4° | 58.4° |
| H9 | CAJ | CAH | H11 | 46.3° | 58.4° |
| H9 | CAJ | CAH | H12 | 73.2° | 61.7° |
| H10 | CAJ | CAH | H11 | 165.3° | 178.5° |
| H10 | CAJ | CAH | H12 | 45.8° | 58.4° |
