64J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAT | sing | 1.51Å | 1.51Å | |
| CAI | CAG | doub | 1.38Å | 1.37Å | Aromatic |
| CAI | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| SAN | CAR | sing | 1.76Å | 1.86Å | |
| SAN | CAU | sing | 1.76Å | 1.97Å | |
| CAG | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
| CAR | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAQ | OAM | sing | 1.36Å | 1.35Å | |
| CAQ | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.42Å | Aromatic |
| OAM | CAX | sing | 1.43Å | 1.50Å | |
| CAT | CAU | doub | 1.33Å | 1.40Å | Aromatic |
| CAT | C5 | sing | 1.45Å | 1.38Å | Aromatic |
| CAU | SAO | sing | 1.75Å | 1.74Å | Aromatic |
| NAC | C6 | sing | 1.38Å | 1.39Å | |
| CAX | FAE | sing | 1.40Å | 1.62Å | |
| CAX | FAD | sing | 1.40Å | 1.25Å | |
| CAX | FAF | sing | 1.40Å | 1.60Å | |
| C5 | C6 | doub | 1.42Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| SAO | C4 | sing | 1.76Å | 1.75Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.33Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | NAB | sing | 1.39Å | 1.34Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| NAB | H5 | sing | 0.97Å | 1.00Å | |
| NAB | H6 | sing | 0.97Å | 1.00Å | |
| NAC | H7 | sing | 0.97Å | 1.00Å | |
| NAC | H8 | sing | 0.97Å | 1.00Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAT | CAU | 117.9° | 122.7° |
| CAA | CAT | C5 | 129.2° | 122.7° |
| CAT | CAA | H9 | 109.5° | 109.5° |
| CAT | CAA | H10 | 109.5° | 109.5° |
| CAT | CAA | H11 | 109.5° | 109.5° |
| CAG | CAI | CAR | 122.8° | 120.0° |
| CAI | CAG | CAQ | 119.5° | 120.0° |
| CAI | CAG | H3 | 120.2° | 120.0° |
| CAG | CAI | H4 | 118.6° | 120.0° |
| CAI | CAR | SAN | 116.3° | 120.0° |
| CAI | CAR | CAJ | 118.5° | 120.0° |
| CAR | CAI | H4 | 118.6° | 120.0° |
| CAR | SAN | CAU | 103.7° | 103.0° |
| SAN | CAR | CAJ | 125.1° | 120.0° |
| SAN | CAU | CAT | 126.6° | 124.3° |
| SAN | CAU | SAO | 119.9° | 124.3° |
| CAG | CAQ | OAM | 117.6° | 120.0° |
| CAG | CAQ | CAH | 119.0° | 120.0° |
| CAQ | CAG | H3 | 120.3° | 119.9° |
| CAR | CAJ | CAH | 117.7° | 120.0° |
| CAR | CAJ | H2 | 121.2° | 120.0° |
| OAM | CAQ | CAH | 123.4° | 120.0° |
| CAQ | OAM | CAX | 114.6° | 117.0° |
| CAQ | CAH | CAJ | 122.2° | 120.0° |
| CAQ | CAH | H1 | 118.9° | 120.0° |
| CAJ | CAH | H1 | 118.9° | 120.0° |
| CAH | CAJ | H2 | 121.2° | 120.0° |
| OAM | CAX | FAE | 108.7° | 109.5° |
| OAM | CAX | FAD | 106.2° | 109.5° |
| OAM | CAX | FAF | 113.2° | 109.5° |
| CAU | CAT | C5 | 112.6° | 114.6° |
| CAT | CAU | SAO | 113.5° | 111.3° |
| CAT | C5 | C6 | 132.3° | 130.3° |
| CAT | C5 | C4 | 111.5° | 112.1° |
| CAU | SAO | C4 | 89.1° | 92.3° |
| NAC | C6 | C5 | 122.0° | 120.4° |
| NAC | C6 | N1 | 115.7° | 120.5° |
| C6 | NAC | H7 | 109.5° | 120.0° |
| C6 | NAC | H8 | 109.5° | 120.0° |
| FAE | CAX | FAD | 110.1° | 109.5° |
| FAE | CAX | FAF | 112.3° | 109.4° |
| FAD | CAX | FAF | 106.1° | 109.5° |
| C6 | C5 | C4 | 116.1° | 117.7° |
| C5 | C6 | N1 | 122.2° | 119.1° |
| C5 | C4 | SAO | 113.1° | 109.7° |
| C5 | C4 | N3 | 125.2° | 119.1° |
| C6 | N1 | C2 | 116.0° | 121.1° |
| SAO | C4 | N3 | 121.5° | 131.1° |
| C4 | N3 | C2 | 113.4° | 121.0° |
| N1 | C2 | N3 | 126.8° | 122.0° |
| N1 | C2 | NAB | 116.9° | 119.0° |
| N3 | C2 | NAB | 116.2° | 119.0° |
| C2 | NAB | H5 | 109.5° | 120.0° |
| C2 | NAB | H6 | 109.5° | 120.0° |
| H5 | NAB | H6 | 109.5° | 120.0° |
| H7 | NAC | H8 | 109.5° | 120.0° |
| H9 | CAA | H10 | 109.5° | 109.5° |
| H9 | CAA | H11 | 109.5° | 109.5° |
| H10 | CAA | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAT | CAU | SAN | 4.2° | 0.3° |
| CAA | CAT | CAU | C5 | 174.4° | 179.8° |
| CAA | CAT | CAU | SAO | 177.0° | 180.0° |
| CAA | CAT | C5 | C6 | 6.0° | 0.2° |
| CAA | CAT | C5 | C4 | 177.4° | 179.8° |
| CAT | CAA | H9 | H10 | 120.0° | 120.0° |
| CAT | CAA | H9 | H11 | 120.0° | 120.0° |
| CAT | CAA | H10 | H11 | 120.0° | 120.0° |
| CAG | CAI | CAR | H4 | 180.0° | 180.0° |
| CAG | CAI | CAR | SAN | 175.9° | 180.0° |
| CAI | CAG | CAQ | H3 | 180.0° | 180.0° |
| CAG | CAI | CAR | CAJ | 5.9° | 0.3° |
| CAI | CAG | CAQ | OAM | 179.9° | 180.0° |
| CAI | CAG | CAQ | CAH | 1.9° | 0.2° |
| CAI | CAR | SAN | CAJ | 178.0° | 179.7° |
| CAI | CAR | SAN | CAU | 147.8° | 84.4° |
| CAR | CAI | CAG | CAQ | 3.7° | 0.0° |
| CAI | CAR | CAJ | CAH | 6.3° | 0.3° |
| CAI | CAR | CAJ | H2 | 173.7° | 179.8° |
| CAR | CAI | CAG | H3 | 176.4° | 180.0° |
| SAN | CAR | CAJ | CAH | 175.7° | 180.0° |
| CAR | SAN | CAU | CAT | 105.0° | 174.8° |
| CAR | SAN | CAU | SAO | 76.3° | 5.5° |
| SAN | CAR | CAJ | H2 | 4.3° | 0.1° |
| SAN | CAR | CAI | H4 | 4.1° | 0.0° |
| CAU | SAN | CAR | CAJ | 34.1° | 95.9° |
| SAN | CAU | CAT | SAO | 178.8° | 179.7° |
| SAN | CAU | CAT | C5 | 178.6° | 179.9° |
| SAN | CAU | SAO | C4 | 179.4° | 180.0° |
| CAG | CAQ | OAM | CAH | 178.1° | 179.8° |
| CAG | CAQ | CAH | CAJ | 2.7° | 0.2° |
| CAG | CAQ | OAM | CAX | 81.1° | 0.2° |
| CAG | CAQ | CAH | H1 | 177.3° | 179.8° |
| CAQ | CAG | CAI | H4 | 176.3° | 180.0° |
| CAR | CAJ | CAH | CAQ | 4.9° | 0.1° |
| CAR | CAJ | CAH | H2 | 180.0° | 179.9° |
| CAR | CAJ | CAH | H1 | 175.1° | 180.0° |
| CAJ | CAR | CAI | H4 | 174.0° | 179.8° |
| OAM | CAQ | CAH | CAJ | 179.2° | 180.0° |
| CAQ | OAM | CAX | FAE | 66.5° | 60.0° |
| CAQ | OAM | CAX | FAD | 175.1° | 180.0° |
| CAQ | OAM | CAX | FAF | 59.0° | 60.0° |
| OAM | CAQ | CAH | H1 | 0.7° | 0.0° |
| OAM | CAQ | CAG | H3 | 0.1° | 0.0° |
| CAQ | CAH | CAJ | H1 | 180.0° | 180.0° |
| CAH | CAQ | OAM | CAX | 97.0° | 180.0° |
| CAQ | CAH | CAJ | H2 | 175.1° | 180.0° |
| CAH | CAQ | CAG | H3 | 178.1° | 179.8° |
| OAM | CAX | FAE | FAD | 116.0° | 120.0° |
| OAM | CAX | FAE | FAF | 126.1° | 120.0° |
| OAM | CAX | FAD | FAF | 120.8° | 120.0° |
| CAU | CAT | C5 | C6 | 179.6° | 180.0° |
| CAU | CAT | C5 | C4 | 3.8° | 0.1° |
| CAT | CAU | SAO | C4 | 0.5° | 0.3° |
| CAU | CAT | CAA | H9 | 87.4° | 96.3° |
| CAU | CAT | CAA | H10 | 152.6° | 143.7° |
| CAU | CAT | CAA | H11 | 32.7° | 23.6° |
| C5 | CAT | CAU | SAO | 2.6° | 0.2° |
| CAT | C5 | C6 | NAC | 0.2° | 0.1° |
| CAT | C5 | C6 | C4 | 176.5° | 180.0° |
| CAT | C5 | C6 | N1 | 179.3° | 180.0° |
| CAT | C5 | C4 | SAO | 3.4° | 0.3° |
| CAT | C5 | C4 | N3 | 178.4° | 180.0° |
| C5 | CAT | CAA | H9 | 85.9° | 83.5° |
| C5 | CAT | CAA | H10 | 34.1° | 36.5° |
| C5 | CAT | CAA | H11 | 154.0° | 156.6° |
| CAU | SAO | C4 | C5 | 1.6° | 0.3° |
| CAU | SAO | C4 | N3 | 176.8° | 179.9° |
| NAC | C6 | C5 | N1 | 179.1° | 179.9° |
| NAC | C6 | C5 | C4 | 176.8° | 180.0° |
| NAC | C6 | N1 | C2 | 179.5° | 179.9° |
| C6 | NAC | H7 | H8 | 120.0° | 179.9° |
| FAE | CAX | FAD | FAF | 121.7° | 120.0° |
| C6 | C5 | C4 | SAO | 179.4° | 179.8° |
| C6 | C5 | C4 | N3 | 4.4° | 0.1° |
| C5 | C6 | N1 | C2 | 0.4° | 0.0° |
| C5 | C6 | NAC | H7 | 179.1° | 18.3° |
| C5 | C6 | NAC | H8 | 60.9° | 161.9° |
| C4 | C5 | C6 | N1 | 4.1° | 0.1° |
| C5 | C4 | SAO | N3 | 175.2° | 179.6° |
| C5 | C4 | N3 | C2 | 0.7° | 0.1° |
| C6 | N1 | C2 | N3 | 3.9° | 0.0° |
| C6 | N1 | C2 | NAB | 179.0° | 180.0° |
| N1 | C6 | NAC | H7 | 0.0° | 161.8° |
| N1 | C6 | NAC | H8 | 120.0° | 18.0° |
| SAO | C4 | N3 | C2 | 175.2° | 179.7° |
| C4 | N3 | C2 | N1 | 3.7° | 0.1° |
| C4 | N3 | C2 | NAB | 178.8° | 179.9° |
| N1 | C2 | N3 | NAB | 175.1° | 180.0° |
| N1 | C2 | NAB | H5 | 0.0° | 0.0° |
| N1 | C2 | NAB | H6 | 120.0° | 180.0° |
| N3 | C2 | NAB | H5 | 175.6° | 180.0° |
| N3 | C2 | NAB | H6 | 64.4° | 0.1° |
| C2 | NAB | H5 | H6 | 120.0° | 180.0° |
| H1 | CAH | CAJ | H2 | 4.9° | 0.1° |
| H3 | CAG | CAI | H4 | 3.7° | 0.0° |
| H9 | CAA | H10 | H11 | 120.0° | 120.0° |
