65O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAI | doub | 1.36Å | 1.41Å | Aromatic |
| CAF | CAG | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAT | sing | 1.41Å | 1.41Å | Aromatic |
| CAG | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAH | doub | 1.41Å | 1.41Å | Aromatic |
| CAT | CAU | sing | 1.42Å | 1.42Å | Aromatic |
| CAH | CAD | sing | 1.36Å | 1.41Å | Aromatic |
| CAR | CAU | sing | 1.41Å | 1.42Å | Aromatic |
| CAR | SAM | sing | 1.76Å | 1.74Å | |
| CAU | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
| CAA | CAQ | sing | 1.51Å | 1.57Å | |
| CAD | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| SAM | CAS | sing | 1.76Å | 1.92Å | |
| CAJ | CAE | sing | 1.36Å | 1.41Å | Aromatic |
| CAQ | CAS | doub | 1.33Å | 1.35Å | Aromatic |
| CAQ | C5 | sing | 1.45Å | 1.40Å | Aromatic |
| CAS | SAN | sing | 1.75Å | 1.67Å | Aromatic |
| NAC | C6 | sing | 1.38Å | 1.39Å | |
| C5 | C6 | doub | 1.42Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
| SAN | C4 | sing | 1.76Å | 1.82Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | NAB | sing | 1.39Å | 1.33Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| NAC | H4 | sing | 0.97Å | 1.00Å | |
| NAC | H5 | sing | 0.97Å | 1.00Å | |
| NAB | H6 | sing | 0.97Å | 1.00Å | |
| NAB | H7 | sing | 0.97Å | 1.00Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAD | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAG | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAF | CAG | 120.4° | 121.1° |
| CAF | CAI | CAT | 119.6° | 120.0° |
| CAF | CAI | H12 | 120.2° | 120.0° |
| CAI | CAF | H13 | 119.8° | 119.4° |
| CAF | CAG | CAR | 120.6° | 120.8° |
| CAG | CAF | H13 | 119.8° | 119.5° |
| CAF | CAG | H14 | 119.7° | 119.6° |
| CAI | CAT | CAH | 120.7° | 121.1° |
| CAI | CAT | CAU | 119.8° | 119.5° |
| CAT | CAI | H12 | 120.2° | 120.0° |
| CAG | CAR | CAU | 119.3° | 119.4° |
| CAG | CAR | SAM | 120.2° | 120.3° |
| CAR | CAG | H14 | 119.7° | 119.6° |
| CAH | CAT | CAU | 119.5° | 119.4° |
| CAT | CAH | CAD | 120.6° | 119.6° |
| CAT | CAH | H11 | 119.7° | 120.2° |
| CAT | CAU | CAR | 120.1° | 119.3° |
| CAT | CAU | CAJ | 119.6° | 119.4° |
| CAH | CAD | CAE | 119.3° | 120.9° |
| CAH | CAD | H10 | 120.3° | 119.5° |
| CAD | CAH | H11 | 119.7° | 120.1° |
| CAU | CAR | SAM | 120.6° | 120.3° |
| CAR | CAU | CAJ | 120.2° | 121.3° |
| CAR | SAM | CAS | 105.2° | 103.0° |
| CAU | CAJ | CAE | 120.2° | 119.7° |
| CAU | CAJ | H8 | 119.9° | 120.1° |
| CAA | CAQ | CAS | 114.1° | 122.7° |
| CAA | CAQ | C5 | 128.3° | 122.7° |
| CAQ | CAA | H1 | 109.5° | 109.5° |
| CAQ | CAA | H2 | 109.4° | 109.5° |
| CAQ | CAA | H3 | 109.5° | 109.5° |
| CAD | CAE | CAJ | 120.8° | 121.0° |
| CAD | CAE | H9 | 119.6° | 119.5° |
| CAE | CAD | H10 | 120.3° | 119.5° |
| SAM | CAS | CAQ | 127.1° | 124.3° |
| SAM | CAS | SAN | 122.1° | 124.3° |
| CAE | CAJ | H8 | 119.9° | 120.2° |
| CAJ | CAE | H9 | 119.6° | 119.5° |
| CAS | CAQ | C5 | 117.6° | 114.6° |
| CAQ | CAS | SAN | 110.8° | 111.3° |
| CAQ | C5 | C6 | 133.9° | 130.3° |
| CAQ | C5 | C4 | 110.4° | 112.0° |
| CAS | SAN | C4 | 91.9° | 92.2° |
| NAC | C6 | C5 | 122.7° | 120.5° |
| NAC | C6 | N1 | 114.9° | 120.5° |
| C6 | NAC | H4 | 109.5° | 120.0° |
| C6 | NAC | H5 | 109.4° | 120.0° |
| C6 | C5 | C4 | 115.5° | 117.7° |
| C5 | C6 | N1 | 122.4° | 119.0° |
| C5 | C4 | SAN | 109.1° | 109.8° |
| C5 | C4 | N3 | 123.2° | 119.1° |
| C6 | N1 | C2 | 119.4° | 121.1° |
| SAN | C4 | N3 | 127.6° | 131.1° |
| C4 | N3 | C2 | 117.0° | 121.0° |
| N1 | C2 | N3 | 122.2° | 122.0° |
| N1 | C2 | NAB | 118.9° | 119.0° |
| N3 | C2 | NAB | 118.9° | 119.0° |
| C2 | NAB | H6 | 109.5° | 120.0° |
| C2 | NAB | H7 | 109.4° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | NAC | H5 | 109.5° | 119.9° |
| H6 | NAB | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAF | CAG | H13 | 180.0° | 179.7° |
| CAF | CAI | CAT | H12 | 180.0° | 180.0° |
| CAI | CAF | CAG | CAR | 2.8° | 0.5° |
| CAF | CAI | CAT | CAH | 178.2° | 180.0° |
| CAF | CAI | CAT | CAU | 0.5° | 0.0° |
| CAI | CAF | CAG | H14 | 177.2° | 180.0° |
| CAG | CAF | CAI | CAT | 2.3° | 0.3° |
| CAF | CAG | CAR | H14 | 180.0° | 179.5° |
| CAF | CAG | CAR | CAU | 1.5° | 0.5° |
| CAF | CAG | CAR | SAM | 178.7° | 179.7° |
| CAG | CAF | CAI | H12 | 177.7° | 179.7° |
| CAI | CAT | CAH | CAU | 178.7° | 180.0° |
| CAI | CAT | CAH | CAD | 179.3° | 179.9° |
| CAI | CAT | CAU | CAR | 0.9° | 0.0° |
| CAI | CAT | CAU | CAJ | 179.7° | 180.0° |
| CAI | CAT | CAH | H11 | 0.7° | 0.1° |
| CAT | CAI | CAF | H13 | 177.7° | 180.0° |
| CAG | CAR | CAU | CAT | 0.4° | 0.3° |
| CAG | CAR | CAU | SAM | 179.9° | 179.8° |
| CAG | CAR | CAU | CAJ | 179.8° | 179.7° |
| CAG | CAR | SAM | CAS | 61.0° | 104.5° |
| CAR | CAG | CAF | H13 | 177.2° | 179.7° |
| CAT | CAH | CAD | H11 | 180.0° | 179.9° |
| CAH | CAT | CAU | CAR | 179.6° | 180.0° |
| CAH | CAT | CAU | CAJ | 1.0° | 0.0° |
| CAT | CAH | CAD | CAE | 0.9° | 0.0° |
| CAT | CAH | CAD | H10 | 179.1° | 180.0° |
| CAH | CAT | CAI | H12 | 1.8° | 0.0° |
| CAU | CAT | CAH | CAD | 2.0° | 0.1° |
| CAT | CAU | CAR | CAJ | 179.4° | 180.0° |
| CAT | CAU | CAR | SAM | 179.5° | 180.0° |
| CAT | CAU | CAJ | CAE | 0.9° | 0.1° |
| CAT | CAU | CAJ | H8 | 179.1° | 180.0° |
| CAU | CAT | CAH | H11 | 178.0° | 179.9° |
| CAU | CAT | CAI | H12 | 179.5° | 180.0° |
| CAH | CAD | CAE | H10 | 180.0° | 180.0° |
| CAH | CAD | CAE | CAJ | 1.0° | 0.1° |
| CAH | CAD | CAE | H9 | 179.0° | 180.0° |
| CAU | CAR | SAM | CAS | 118.8° | 75.7° |
| CAR | CAU | CAJ | CAE | 178.5° | 179.9° |
| CAR | CAU | CAJ | H8 | 1.5° | 0.0° |
| CAU | CAR | CAG | H14 | 178.5° | 180.0° |
| SAM | CAR | CAU | CAJ | 0.1° | 0.0° |
| CAR | SAM | CAS | CAQ | 97.7° | 174.7° |
| CAR | SAM | CAS | SAN | 82.5° | 5.0° |
| SAM | CAR | CAG | H14 | 1.3° | 0.2° |
| CAU | CAJ | CAE | CAD | 2.0° | 0.1° |
| CAU | CAJ | CAE | H8 | 180.0° | 179.9° |
| CAU | CAJ | CAE | H9 | 178.1° | 180.0° |
| CAA | CAQ | CAS | SAM | 1.6° | 0.0° |
| CAA | CAQ | CAS | C5 | 178.1° | 180.0° |
| CAA | CAQ | CAS | SAN | 178.6° | 179.8° |
| CAA | CAQ | C5 | C6 | 2.4° | 0.1° |
| CAA | CAQ | C5 | C4 | 176.9° | 180.0° |
| CAQ | CAA | H1 | H2 | 120.0° | 120.0° |
| CAQ | CAA | H1 | H3 | 120.0° | 120.0° |
| CAQ | CAA | H2 | H3 | 120.0° | 120.1° |
| CAD | CAE | CAJ | H9 | 180.0° | 179.9° |
| CAD | CAE | CAJ | H8 | 178.1° | 179.9° |
| CAE | CAD | CAH | H11 | 179.0° | 179.9° |
| SAM | CAS | CAQ | SAN | 179.8° | 179.8° |
| SAM | CAS | CAQ | C5 | 176.5° | 180.0° |
| SAM | CAS | SAN | C4 | 175.1° | 179.9° |
| CAJ | CAE | CAD | H10 | 179.0° | 179.9° |
| CAS | CAQ | C5 | C6 | 175.4° | 180.0° |
| CAS | CAQ | C5 | C4 | 0.9° | 0.0° |
| CAQ | CAS | SAN | C4 | 4.7° | 0.3° |
| CAS | CAQ | CAA | H1 | 89.2° | 97.0° |
| CAS | CAQ | CAA | H2 | 150.8° | 143.0° |
| CAS | CAQ | CAA | H3 | 30.8° | 23.0° |
| C5 | CAQ | CAS | SAN | 3.3° | 0.3° |
| CAQ | C5 | C6 | NAC | 5.4° | 0.1° |
| CAQ | C5 | C6 | C4 | 174.3° | 179.9° |
| CAQ | C5 | C6 | N1 | 172.8° | 179.9° |
| CAQ | C5 | C4 | SAN | 4.2° | 0.2° |
| CAQ | C5 | C4 | N3 | 178.9° | 180.0° |
| C5 | CAQ | CAA | H1 | 88.6° | 83.0° |
| C5 | CAQ | CAA | H2 | 31.4° | 36.9° |
| C5 | CAQ | CAA | H3 | 151.4° | 157.0° |
| CAS | SAN | C4 | C5 | 5.2° | 0.3° |
| CAS | SAN | C4 | N3 | 178.0° | 180.0° |
| NAC | C6 | C5 | N1 | 178.2° | 180.0° |
| NAC | C6 | C5 | C4 | 179.7° | 180.0° |
| NAC | C6 | N1 | C2 | 178.7° | 180.0° |
| C6 | NAC | H4 | H5 | 120.0° | 180.0° |
| C6 | C5 | C4 | SAN | 179.8° | 179.7° |
| C6 | C5 | C4 | N3 | 3.3° | 0.0° |
| C5 | C6 | N1 | C2 | 3.0° | 0.0° |
| C5 | C6 | NAC | H4 | 178.4° | 3.1° |
| C5 | C6 | NAC | H5 | 61.7° | 176.9° |
| C4 | C5 | C6 | N1 | 1.5° | 0.0° |
| C5 | C4 | SAN | N3 | 176.7° | 179.7° |
| C5 | C4 | N3 | C2 | 6.2° | 0.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | NAB | 179.5° | 180.0° |
| N1 | C6 | NAC | H4 | 0.0° | 176.8° |
| N1 | C6 | NAC | H5 | 120.0° | 3.1° |
| SAN | C4 | N3 | C2 | 177.5° | 179.7° |
| C4 | N3 | C2 | N1 | 4.6° | 0.0° |
| C4 | N3 | C2 | NAB | 175.1° | 180.0° |
| N1 | C2 | N3 | NAB | 179.7° | 179.9° |
| N1 | C2 | NAB | H6 | 0.0° | 0.0° |
| N1 | C2 | NAB | H7 | 120.0° | 180.0° |
| N3 | C2 | NAB | H6 | 179.7° | 180.0° |
| N3 | C2 | NAB | H7 | 59.7° | 0.1° |
| C2 | NAB | H6 | H7 | 120.0° | 179.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H8 | CAJ | CAE | H9 | 1.9° | 0.0° |
| H9 | CAE | CAD | H10 | 1.0° | 0.0° |
| H10 | CAD | CAH | H11 | 1.0° | 0.1° |
| H12 | CAI | CAF | H13 | 2.3° | 0.0° |
| H13 | CAF | CAG | H14 | 2.8° | 0.3° |
