6UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAF | doub | 1.36Å | 1.40Å | Aromatic |
| CAH | CAM | sing | 1.41Å | 1.40Å | Aromatic |
| CAG | CAM | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | CAD | sing | 1.36Å | 1.40Å | Aromatic |
| CAF | CAK | sing | 1.41Å | 1.41Å | Aromatic |
| CAM | CAN | sing | 1.42Å | 1.41Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAJ | sing | 1.48Å | 1.41Å | |
| CAK | CAI | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | CAJ | doub | 1.30Å | 1.33Å | |
| CAN | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAN | CAL | doub | 1.41Å | 1.41Å | Aromatic |
| CAJ | N2 | sing | 1.38Å | 1.34Å | |
| CAE | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | N1 | sing | 1.39Å | 1.34Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAH | CAM | 119.4° | 120.0° |
| CAH | CAF | CAK | 120.7° | 120.8° |
| CAF | CAH | H7 | 120.3° | 120.0° |
| CAH | CAF | H8 | 119.7° | 119.6° |
| CAH | CAM | CAG | 119.7° | 121.0° |
| CAH | CAM | CAN | 120.7° | 119.6° |
| CAM | CAH | H7 | 120.3° | 120.0° |
| CAM | CAG | CAD | 120.3° | 120.0° |
| CAG | CAM | CAN | 119.6° | 119.4° |
| CAM | CAG | H6 | 119.8° | 120.0° |
| CAG | CAD | CAE | 120.9° | 121.1° |
| CAG | CAD | H5 | 119.6° | 119.4° |
| CAD | CAG | H6 | 119.9° | 120.0° |
| CAF | CAK | CAJ | 121.2° | 119.8° |
| CAF | CAK | CAI | 119.1° | 120.5° |
| CAK | CAF | H8 | 119.6° | 119.6° |
| CAM | CAN | CAI | 118.7° | 119.6° |
| CAM | CAN | CAL | 119.3° | 119.3° |
| CAD | CAE | CAL | 119.0° | 120.7° |
| CAD | CAE | H4 | 120.5° | 119.6° |
| CAE | CAD | H5 | 119.5° | 119.5° |
| CAJ | CAK | CAI | 119.5° | 119.7° |
| CAK | CAJ | N3 | 118.5° | 120.0° |
| CAK | CAJ | N2 | 119.4° | 120.0° |
| CAK | CAI | CAN | 121.2° | 119.5° |
| CAK | CAI | H1 | 119.4° | 120.2° |
| N3 | CAJ | N2 | 121.5° | 120.0° |
| CAJ | N3 | H11 | 112.0° | 120.0° |
| CAI | CAN | CAL | 121.9° | 121.1° |
| CAN | CAI | H1 | 119.4° | 120.3° |
| CAN | CAL | CAE | 120.9° | 119.4° |
| CAN | CAL | N1 | 118.7° | 120.3° |
| CAJ | N2 | H9 | 120.0° | 120.0° |
| CAJ | N2 | H10 | 120.0° | 120.0° |
| CAE | CAL | N1 | 120.5° | 120.3° |
| CAL | CAE | H4 | 120.5° | 119.7° |
| CAL | N1 | H2 | 109.5° | 120.0° |
| CAL | N1 | H3 | 109.5° | 120.0° |
| H2 | N1 | H3 | 109.5° | 120.0° |
| H9 | N2 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAH | CAM | H7 | 180.0° | 179.8° |
| CAF | CAH | CAM | CAG | 179.1° | 180.0° |
| CAH | CAF | CAK | H8 | 180.0° | 179.8° |
| CAF | CAH | CAM | CAN | 1.3° | 0.0° |
| CAH | CAF | CAK | CAJ | 176.3° | 180.0° |
| CAH | CAF | CAK | CAI | 0.8° | 0.4° |
| CAH | CAM | CAG | CAN | 179.6° | 180.0° |
| CAH | CAM | CAG | CAD | 178.8° | 180.0° |
| CAM | CAH | CAF | CAK | 0.2° | 0.2° |
| CAH | CAM | CAN | CAI | 1.4° | 0.0° |
| CAH | CAM | CAN | CAL | 179.7° | 180.0° |
| CAH | CAM | CAG | H6 | 1.2° | 0.0° |
| CAM | CAH | CAF | H8 | 179.8° | 180.0° |
| CAM | CAG | CAD | H6 | 180.0° | 180.0° |
| CAM | CAG | CAD | CAE | 1.5° | 0.0° |
| CAG | CAM | CAN | CAI | 179.0° | 180.0° |
| CAG | CAM | CAN | CAL | 0.1° | 0.0° |
| CAM | CAG | CAD | H5 | 178.5° | 180.0° |
| CAG | CAM | CAH | H7 | 0.9° | 0.2° |
| CAD | CAG | CAM | CAN | 0.8° | 0.0° |
| CAG | CAD | CAE | H5 | 180.0° | 179.9° |
| CAG | CAD | CAE | CAL | 1.3° | 0.1° |
| CAG | CAD | CAE | H4 | 178.7° | 180.0° |
| CAF | CAK | CAJ | CAI | 175.5° | 179.6° |
| CAF | CAK | CAJ | N3 | 22.4° | 180.0° |
| CAF | CAK | CAI | CAN | 0.7° | 0.5° |
| CAF | CAK | CAJ | N2 | 166.3° | 0.0° |
| CAF | CAK | CAI | H1 | 179.3° | 179.8° |
| CAK | CAF | CAH | H7 | 179.8° | 180.0° |
| CAM | CAN | CAI | CAK | 0.4° | 0.3° |
| CAM | CAN | CAI | CAL | 178.9° | 180.0° |
| CAM | CAN | CAL | CAE | 0.3° | 0.0° |
| CAM | CAN | CAL | N1 | 178.3° | 180.0° |
| CAM | CAN | CAI | H1 | 179.6° | 180.0° |
| CAN | CAM | CAG | H6 | 179.2° | 180.0° |
| CAN | CAM | CAH | H7 | 178.7° | 179.8° |
| CAD | CAE | CAL | CAN | 0.3° | 0.1° |
| CAD | CAE | CAL | H4 | 180.0° | 179.9° |
| CAD | CAE | CAL | N1 | 178.9° | 180.0° |
| CAE | CAD | CAG | H6 | 178.5° | 179.9° |
| CAK | CAJ | N3 | N2 | 171.2° | 179.9° |
| CAJ | CAK | CAI | CAN | 176.3° | 180.0° |
| CAJ | CAK | CAI | H1 | 3.7° | 0.2° |
| CAJ | CAK | CAF | H8 | 3.7° | 0.2° |
| CAK | CAJ | N2 | H9 | 171.1° | 0.0° |
| CAK | CAJ | N2 | H10 | 8.9° | 180.0° |
| CAK | CAJ | N3 | H11 | 171.2° | 180.0° |
| CAI | CAK | CAJ | N3 | 153.1° | 0.4° |
| CAK | CAI | CAN | H1 | 180.0° | 179.7° |
| CAK | CAI | CAN | CAL | 179.3° | 179.8° |
| CAI | CAK | CAJ | N2 | 18.3° | 179.6° |
| CAI | CAK | CAF | H8 | 179.2° | 179.8° |
| N3 | CAJ | N2 | H9 | 0.0° | 180.0° |
| N3 | CAJ | N2 | H10 | 180.0° | 0.0° |
| CAI | CAN | CAL | CAE | 179.2° | 180.0° |
| CAI | CAN | CAL | N1 | 0.6° | 0.1° |
| CAN | CAL | CAE | N1 | 178.6° | 179.9° |
| CAL | CAN | CAI | H1 | 0.7° | 0.0° |
| CAN | CAL | N1 | H2 | 180.0° | 0.1° |
| CAN | CAL | N1 | H3 | 60.0° | 180.0° |
| CAN | CAL | CAE | H4 | 179.7° | 180.0° |
| CAJ | N2 | H9 | H10 | 180.0° | 180.0° |
| N2 | CAJ | N3 | H11 | 0.0° | 0.1° |
| CAE | CAL | N1 | H2 | 1.4° | 180.0° |
| CAE | CAL | N1 | H3 | 118.6° | 0.1° |
| CAL | CAE | CAD | H5 | 178.8° | 180.0° |
| CAL | N1 | H2 | H3 | 120.0° | 179.9° |
| N1 | CAL | CAE | H4 | 1.1° | 0.1° |
| H4 | CAE | CAD | H5 | 1.2° | 0.1° |
| H5 | CAD | CAG | H6 | 1.5° | 0.0° |
| H7 | CAH | CAF | H8 | 0.2° | 0.2° |
