1V6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | doub | 1.38Å | 1.37Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAP | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAO | CAL | sing | 1.51Å | 1.44Å | |
| NAA | CAR | sing | 1.39Å | 1.33Å | |
| NAM | CAR | doub | 1.30Å | 1.37Å | Aromatic |
| NAM | CAS | sing | 1.33Å | 1.33Å | Aromatic |
| CAL | CAP | sing | 1.51Å | 1.46Å | |
| CAR | SAN | sing | 1.76Å | 1.67Å | Aromatic |
| CAP | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAS | sing | 1.48Å | 1.39Å | |
| CAQ | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAS | CAK | doub | 1.34Å | 1.33Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| SAN | CAK | sing | 1.76Å | 1.85Å | Aromatic |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAB | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| NAA | H12 | sing | 0.97Å | 1.00Å | |
| NAA | H13 | sing | 0.97Å | 1.00Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAE | 122.5° | 120.0° |
| CAC | CAB | CAD | 117.4° | 120.1° |
| CAB | CAC | H2 | 118.8° | 120.0° |
| CAC | CAB | H3 | 121.3° | 120.0° |
| CAC | CAE | CAO | 119.8° | 120.0° |
| CAC | CAE | H1 | 120.1° | 120.0° |
| CAE | CAC | H2 | 118.8° | 120.0° |
| CAB | CAD | CAF | 120.3° | 120.0° |
| CAD | CAB | H3 | 121.3° | 120.0° |
| CAB | CAD | H4 | 119.8° | 120.0° |
| CAE | CAO | CAF | 117.8° | 120.0° |
| CAE | CAO | CAL | 122.6° | 120.0° |
| CAO | CAE | H1 | 120.1° | 120.0° |
| CAD | CAF | CAO | 121.1° | 120.0° |
| CAF | CAD | H4 | 119.9° | 120.0° |
| CAD | CAF | H5 | 119.4° | 120.0° |
| CAI | CAG | CAP | 120.3° | 120.1° |
| CAG | CAI | CAQ | 124.8° | 119.9° |
| CAI | CAG | H10 | 119.9° | 120.0° |
| CAG | CAI | H11 | 117.6° | 120.1° |
| CAG | CAP | CAL | 123.6° | 119.8° |
| CAG | CAP | CAH | 114.8° | 120.3° |
| CAP | CAG | H10 | 119.9° | 119.9° |
| CAI | CAQ | CAS | 125.2° | 120.1° |
| CAI | CAQ | CAJ | 113.7° | 119.7° |
| CAQ | CAI | H11 | 117.6° | 120.0° |
| CAF | CAO | CAL | 118.5° | 120.0° |
| CAO | CAF | H5 | 119.4° | 120.1° |
| CAO | CAL | CAP | 119.8° | 109.5° |
| CAO | CAL | H6 | 106.9° | 109.5° |
| CAO | CAL | H7 | 106.9° | 109.5° |
| NAA | CAR | NAM | 129.8° | 125.2° |
| NAA | CAR | SAN | 117.0° | 125.3° |
| CAR | NAA | H12 | 109.5° | 120.0° |
| CAR | NAA | H13 | 109.5° | 120.0° |
| CAR | NAM | CAS | 116.9° | 116.8° |
| NAM | CAR | SAN | 112.8° | 109.5° |
| NAM | CAS | CAQ | 125.9° | 122.3° |
| NAM | CAS | CAK | 111.2° | 115.3° |
| CAL | CAP | CAH | 121.4° | 119.9° |
| CAP | CAL | H6 | 106.8° | 109.4° |
| CAP | CAL | H7 | 106.8° | 109.5° |
| CAR | SAN | CAK | 87.2° | 90.1° |
| CAP | CAH | CAJ | 124.7° | 120.1° |
| CAP | CAH | H8 | 117.7° | 119.9° |
| CAS | CAQ | CAJ | 120.5° | 120.2° |
| CAQ | CAS | CAK | 122.9° | 122.4° |
| CAQ | CAJ | CAH | 121.4° | 119.9° |
| CAQ | CAJ | H9 | 119.3° | 120.0° |
| CAS | CAK | SAN | 111.8° | 108.3° |
| CAS | CAK | H14 | 124.1° | 125.8° |
| CAJ | CAH | H8 | 117.6° | 120.0° |
| CAH | CAJ | H9 | 119.3° | 120.1° |
| SAN | CAK | H14 | 124.1° | 125.9° |
| H6 | CAL | H7 | 109.5° | 109.5° |
| H12 | NAA | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAE | H2 | 180.0° | 180.0° |
| CAC | CAB | CAD | H3 | 180.0° | 180.0° |
| CAB | CAC | CAE | CAO | 0.7° | 0.0° |
| CAC | CAB | CAD | CAF | 0.3° | 0.0° |
| CAB | CAC | CAE | H1 | 179.4° | 179.7° |
| CAC | CAB | CAD | H4 | 179.7° | 179.9° |
| CAE | CAC | CAB | CAD | 4.4° | 0.0° |
| CAC | CAE | CAO | H1 | 180.0° | 179.8° |
| CAC | CAE | CAO | CAF | 7.7° | 0.1° |
| CAC | CAE | CAO | CAL | 175.6° | 179.7° |
| CAE | CAC | CAB | H3 | 175.6° | 180.0° |
| CAB | CAD | CAF | H4 | 180.0° | 179.9° |
| CAB | CAD | CAF | CAO | 8.9° | 0.1° |
| CAD | CAB | CAC | H2 | 175.6° | 180.0° |
| CAB | CAD | CAF | H5 | 171.1° | 179.9° |
| CAE | CAO | CAF | CAD | 12.5° | 0.1° |
| CAE | CAO | CAF | CAL | 168.3° | 179.6° |
| CAE | CAO | CAL | CAP | 115.0° | 90.0° |
| CAO | CAE | CAC | H2 | 179.4° | 179.9° |
| CAE | CAO | CAF | H5 | 167.5° | 180.0° |
| CAE | CAO | CAL | H6 | 6.5° | 150.0° |
| CAE | CAO | CAL | H7 | 123.6° | 30.0° |
| CAD | CAF | CAO | H5 | 180.0° | 179.9° |
| CAD | CAF | CAO | CAL | 179.2° | 179.8° |
| CAF | CAD | CAB | H3 | 179.7° | 180.0° |
| CAI | CAG | CAP | H10 | 180.0° | 179.9° |
| CAG | CAI | CAQ | H11 | 180.0° | 179.9° |
| CAI | CAG | CAP | CAL | 177.5° | 179.9° |
| CAI | CAG | CAP | CAH | 2.6° | 0.2° |
| CAG | CAI | CAQ | CAS | 177.1° | 180.0° |
| CAG | CAI | CAQ | CAJ | 5.6° | 0.4° |
| CAP | CAG | CAI | CAQ | 2.2° | 0.2° |
| CAG | CAP | CAL | CAO | 38.3° | 90.3° |
| CAG | CAP | CAL | CAH | 174.5° | 179.7° |
| CAG | CAP | CAH | CAJ | 4.0° | 0.3° |
| CAG | CAP | CAL | H6 | 83.2° | 149.8° |
| CAG | CAP | CAL | H7 | 159.8° | 29.7° |
| CAG | CAP | CAH | H8 | 176.1° | 179.8° |
| CAP | CAG | CAI | H11 | 177.8° | 180.0° |
| CAI | CAQ | CAS | NAM | 32.6° | 0.4° |
| CAI | CAQ | CAS | CAJ | 171.0° | 179.6° |
| CAI | CAQ | CAS | CAK | 145.2° | 180.0° |
| CAI | CAQ | CAJ | CAH | 4.2° | 0.4° |
| CAI | CAQ | CAJ | H9 | 175.8° | 179.7° |
| CAQ | CAI | CAG | H10 | 177.8° | 180.0° |
| CAF | CAO | CAL | CAP | 77.3° | 90.3° |
| CAF | CAO | CAE | H1 | 172.3° | 179.7° |
| CAO | CAF | CAD | H4 | 171.1° | 179.9° |
| CAF | CAO | CAL | H6 | 161.3° | 29.6° |
| CAF | CAO | CAL | H7 | 44.2° | 149.6° |
| CAO | CAL | CAP | H6 | 121.5° | 120.0° |
| CAO | CAL | CAP | H7 | 121.5° | 120.0° |
| CAO | CAL | CAP | CAH | 136.2° | 90.0° |
| CAL | CAO | CAE | H1 | 4.4° | 0.0° |
| CAL | CAO | CAF | H5 | 0.8° | 0.4° |
| CAO | CAL | H6 | H7 | 115.4° | 120.0° |
| NAA | CAR | NAM | SAN | 172.8° | 180.0° |
| NAA | CAR | NAM | CAS | 177.1° | 180.0° |
| NAA | CAR | SAN | CAK | 176.7° | 179.8° |
| CAR | NAA | H12 | H13 | 120.0° | 179.9° |
| CAR | NAM | CAS | CAQ | 178.7° | 180.0° |
| CAR | NAM | CAS | CAK | 3.2° | 0.3° |
| NAM | CAR | SAN | CAK | 2.8° | 0.2° |
| NAM | CAR | NAA | H12 | 0.0° | 0.1° |
| NAM | CAR | NAA | H13 | 120.0° | 180.0° |
| CAS | NAM | CAR | SAN | 4.2° | 0.0° |
| NAM | CAS | CAQ | CAK | 177.8° | 179.6° |
| NAM | CAS | CAQ | CAJ | 156.4° | 180.0° |
| NAM | CAS | CAK | SAN | 0.9° | 0.4° |
| NAM | CAS | CAK | H14 | 179.1° | 179.7° |
| CAL | CAP | CAH | CAJ | 179.0° | 180.0° |
| CAP | CAL | H6 | H7 | 115.3° | 120.0° |
| CAL | CAP | CAH | H8 | 1.1° | 0.1° |
| CAL | CAP | CAG | H10 | 2.5° | 0.1° |
| CAR | SAN | CAK | CAS | 1.1° | 0.3° |
| SAN | CAR | NAA | H12 | 172.6° | 179.9° |
| SAN | CAR | NAA | H13 | 67.4° | 0.0° |
| CAR | SAN | CAK | H14 | 178.9° | 179.8° |
| CAP | CAH | CAJ | CAQ | 0.4° | 0.0° |
| CAP | CAH | CAJ | H8 | 180.0° | 179.9° |
| CAH | CAP | CAL | H6 | 102.3° | 29.9° |
| CAH | CAP | CAL | H7 | 14.8° | 150.0° |
| CAP | CAH | CAJ | H9 | 179.6° | 179.9° |
| CAH | CAP | CAG | H10 | 177.4° | 179.6° |
| CAS | CAQ | CAJ | CAH | 176.1° | 179.9° |
| CAQ | CAS | CAK | SAN | 179.0° | 179.9° |
| CAS | CAQ | CAJ | H9 | 3.9° | 0.2° |
| CAS | CAQ | CAI | H11 | 2.9° | 0.1° |
| CAQ | CAS | CAK | H14 | 1.0° | 0.0° |
| CAJ | CAQ | CAS | CAK | 25.8° | 0.4° |
| CAQ | CAJ | CAH | H9 | 180.0° | 179.9° |
| CAQ | CAJ | CAH | H8 | 179.6° | 179.9° |
| CAJ | CAQ | CAI | H11 | 174.4° | 179.7° |
| CAS | CAK | SAN | H14 | 180.0° | 179.9° |
| H1 | CAE | CAC | H2 | 0.6° | 0.3° |
| H2 | CAC | CAB | H3 | 4.4° | 0.0° |
| H3 | CAB | CAD | H4 | 0.3° | 0.1° |
| H4 | CAD | CAF | H5 | 9.0° | 0.0° |
| H8 | CAH | CAJ | H9 | 0.4° | 0.0° |
| H10 | CAG | CAI | H11 | 2.2° | 0.1° |






