63Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAB | C2 | sing | 1.39Å | 1.28Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | SAL | sing | 1.76Å | 1.81Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| SAL | CAT | sing | 1.75Å | 1.74Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.36Å | |
| C5 | CAP | sing | 1.45Å | 1.39Å | Aromatic |
| CAT | CAP | doub | 1.33Å | 1.37Å | Aromatic |
| CAT | SAK | sing | 1.76Å | 1.84Å | |
| CAP | CAA | sing | 1.51Å | 1.54Å | |
| SAK | CAQ | sing | 1.76Å | 1.59Å | |
| CAQ | CAH | doub | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.38Å | Aromatic |
| CAG | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| FAF | CAS | sing | 1.35Å | 1.55Å | |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAR | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | FAD | sing | 1.35Å | 1.36Å | |
| CAR | FAE | sing | 1.35Å | 1.17Å | |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| NAB | H3 | sing | 0.97Å | 1.00Å | |
| NAB | H4 | sing | 0.97Å | 1.00Å | |
| NAC | H5 | sing | 0.97Å | 1.00Å | |
| NAC | H6 | sing | 0.97Å | 1.00Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAB | C2 | N3 | 118.8° | 119.0° |
| NAB | C2 | N1 | 120.7° | 119.0° |
| C2 | NAB | H3 | 109.5° | 120.0° |
| C2 | NAB | H4 | 109.5° | 120.0° |
| N3 | C2 | N1 | 120.3° | 122.0° |
| C2 | N3 | C4 | 117.6° | 121.0° |
| C2 | N1 | C6 | 122.6° | 121.1° |
| N3 | C4 | SAL | 121.9° | 131.1° |
| N3 | C4 | C5 | 125.0° | 119.2° |
| N1 | C6 | C5 | 120.2° | 119.1° |
| N1 | C6 | NAC | 117.2° | 120.5° |
| SAL | C4 | C5 | 113.1° | 109.8° |
| C4 | SAL | CAT | 86.3° | 92.3° |
| C4 | C5 | C6 | 114.1° | 117.7° |
| C4 | C5 | CAP | 112.6° | 112.1° |
| SAL | CAT | CAP | 116.1° | 111.3° |
| SAL | CAT | SAK | 117.3° | 124.4° |
| C5 | C6 | NAC | 122.5° | 120.4° |
| C6 | C5 | CAP | 133.3° | 130.3° |
| C6 | NAC | H5 | 109.5° | 120.0° |
| C6 | NAC | H6 | 109.5° | 120.0° |
| C5 | CAP | CAT | 111.7° | 114.6° |
| C5 | CAP | CAA | 127.0° | 122.7° |
| CAP | CAT | SAK | 126.6° | 124.3° |
| CAT | CAP | CAA | 121.2° | 122.6° |
| CAT | SAK | CAQ | 111.2° | 103.0° |
| CAP | CAA | H7 | 109.5° | 109.4° |
| CAP | CAA | H8 | 109.5° | 109.5° |
| CAP | CAA | H9 | 109.5° | 109.4° |
| SAK | CAQ | CAH | 119.1° | 120.0° |
| SAK | CAQ | CAS | 121.4° | 120.0° |
| CAH | CAQ | CAS | 119.4° | 119.9° |
| CAQ | CAH | CAG | 121.4° | 120.0° |
| CAQ | CAH | H2 | 119.3° | 120.0° |
| CAQ | CAS | FAF | 117.6° | 120.0° |
| CAQ | CAS | CAR | 118.0° | 119.9° |
| CAH | CAG | CAN | 119.0° | 120.1° |
| CAH | CAG | H1 | 120.5° | 120.0° |
| CAG | CAH | H2 | 119.3° | 120.0° |
| CAG | CAN | CAR | 119.7° | 120.1° |
| CAG | CAN | FAD | 121.5° | 120.0° |
| CAN | CAG | H1 | 120.5° | 120.0° |
| FAF | CAS | CAR | 124.3° | 120.1° |
| CAS | CAR | CAN | 122.4° | 120.0° |
| CAS | CAR | FAE | 121.1° | 120.0° |
| CAR | CAN | FAD | 118.7° | 119.9° |
| CAN | CAR | FAE | 116.5° | 120.0° |
| H3 | NAB | H4 | 109.5° | 120.1° |
| H5 | NAC | H6 | 109.5° | 120.0° |
| H7 | CAA | H8 | 109.4° | 109.5° |
| H7 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAB | C2 | N3 | N1 | 176.0° | 179.6° |
| NAB | C2 | N3 | C4 | 179.9° | 180.0° |
| NAB | C2 | N1 | C6 | 178.5° | 179.8° |
| C2 | NAB | H3 | H4 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 2.6° | 0.2° |
| C2 | N3 | C4 | SAL | 179.5° | 179.9° |
| C2 | N3 | C4 | C5 | 1.8° | 0.4° |
| N3 | C2 | NAB | H3 | 0.0° | 0.0° |
| N3 | C2 | NAB | H4 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 4.1° | 0.4° |
| C2 | N1 | C6 | C5 | 1.5° | 0.0° |
| C2 | N1 | C6 | NAC | 177.0° | 180.0° |
| N1 | C2 | NAB | H3 | 176.0° | 179.5° |
| N1 | C2 | NAB | H4 | 56.0° | 0.4° |
| N3 | C4 | SAL | C5 | 178.9° | 179.7° |
| N3 | C4 | SAL | CAT | 178.4° | 179.7° |
| N3 | C4 | C5 | C6 | 2.1° | 0.2° |
| N3 | C4 | C5 | CAP | 179.4° | 179.7° |
| N1 | C6 | C5 | C4 | 3.7° | 0.0° |
| N1 | C6 | C5 | NAC | 175.2° | 180.0° |
| N1 | C6 | C5 | CAP | 178.2° | 179.9° |
| N1 | C6 | NAC | H5 | 0.0° | 16.6° |
| N1 | C6 | NAC | H6 | 120.0° | 163.4° |
| SAL | C4 | C5 | C6 | 176.7° | 179.9° |
| SAL | C4 | C5 | CAP | 1.8° | 0.0° |
| C4 | SAL | CAT | CAP | 3.1° | 0.0° |
| C4 | SAL | CAT | SAK | 177.1° | 180.0° |
| C5 | C4 | SAL | CAT | 2.7° | 0.0° |
| C4 | C5 | C6 | CAP | 178.1° | 179.9° |
| C4 | C5 | C6 | NAC | 178.8° | 180.0° |
| C4 | C5 | CAP | CAT | 0.6° | 0.0° |
| C4 | C5 | CAP | CAA | 178.2° | 180.0° |
| SAL | CAT | CAP | C5 | 2.8° | 0.0° |
| SAL | CAT | CAP | SAK | 179.8° | 180.0° |
| SAL | CAT | CAP | CAA | 176.1° | 180.0° |
| SAL | CAT | SAK | CAQ | 81.5° | 5.3° |
| C6 | C5 | CAP | CAT | 178.7° | 179.9° |
| C6 | C5 | CAP | CAA | 0.1° | 0.1° |
| C5 | C6 | NAC | H5 | 175.3° | 163.4° |
| C5 | C6 | NAC | H6 | 64.7° | 16.6° |
| NAC | C6 | C5 | CAP | 3.0° | 0.1° |
| C6 | NAC | H5 | H6 | 120.0° | 179.9° |
| C5 | CAP | CAT | CAA | 178.9° | 180.0° |
| C5 | CAP | CAT | SAK | 177.4° | 180.0° |
| C5 | CAP | CAA | H7 | 89.3° | 83.7° |
| C5 | CAP | CAA | H8 | 150.7° | 156.3° |
| C5 | CAP | CAA | H9 | 30.7° | 36.3° |
| CAP | CAT | SAK | CAQ | 98.3° | 174.7° |
| CAT | CAP | CAA | H7 | 89.4° | 96.3° |
| CAT | CAP | CAA | H8 | 30.6° | 23.7° |
| CAT | CAP | CAA | H9 | 150.6° | 143.7° |
| SAK | CAT | CAP | CAA | 3.8° | 0.0° |
| CAT | SAK | CAQ | CAH | 132.8° | 103.8° |
| CAT | SAK | CAQ | CAS | 50.3° | 76.7° |
| CAP | CAA | H7 | H8 | 120.0° | 120.0° |
| CAP | CAA | H7 | H9 | 120.0° | 119.9° |
| CAP | CAA | H8 | H9 | 120.0° | 119.9° |
| SAK | CAQ | CAH | CAS | 177.0° | 179.6° |
| SAK | CAQ | CAH | CAG | 179.7° | 180.0° |
| SAK | CAQ | CAS | FAF | 3.0° | 0.2° |
| SAK | CAQ | CAS | CAR | 179.3° | 180.0° |
| SAK | CAQ | CAH | H2 | 0.3° | 0.2° |
| CAQ | CAH | CAG | H2 | 180.0° | 179.8° |
| CAQ | CAH | CAG | CAN | 0.8° | 0.2° |
| CAH | CAQ | CAS | FAF | 179.9° | 179.7° |
| CAH | CAQ | CAS | CAR | 2.3° | 0.5° |
| CAQ | CAH | CAG | H1 | 179.3° | 179.8° |
| CAS | CAQ | CAH | CAG | 2.7° | 0.5° |
| CAQ | CAS | FAF | CAR | 177.6° | 179.8° |
| CAQ | CAS | CAR | CAN | 0.1° | 0.2° |
| CAQ | CAS | CAR | FAE | 177.6° | 179.8° |
| CAS | CAQ | CAH | H2 | 177.3° | 179.7° |
| CAH | CAG | CAN | H1 | 180.0° | 180.0° |
| CAH | CAG | CAN | CAR | 1.5° | 0.0° |
| CAH | CAG | CAN | FAD | 178.8° | 180.0° |
| CAG | CAN | CAR | CAS | 1.9° | 0.0° |
| CAG | CAN | CAR | FAD | 177.3° | 180.0° |
| CAG | CAN | CAR | FAE | 179.7° | 180.0° |
| CAN | CAG | CAH | H2 | 179.2° | 180.0° |
| FAF | CAS | CAR | CAN | 177.7° | 180.0° |
| FAF | CAS | CAR | FAE | 0.0° | 0.0° |
| CAS | CAR | CAN | FAE | 177.8° | 180.0° |
| CAS | CAR | CAN | FAD | 179.2° | 180.0° |
| CAR | CAN | CAG | H1 | 178.5° | 180.0° |
| FAD | CAN | CAR | FAE | 3.0° | 0.0° |
| FAD | CAN | CAG | H1 | 1.2° | 0.1° |
| H1 | CAG | CAH | H2 | 0.7° | 0.0° |
| H7 | CAA | H8 | H9 | 120.0° | 120.1° |
