9UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAG | doub | 1.36Å | 1.40Å | Aromatic |
| CAI | CAQ | sing | 1.41Å | 1.41Å | Aromatic |
| CAH | CAQ | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAE | sing | 1.36Å | 1.40Å | Aromatic |
| CAG | CAO | sing | 1.41Å | 1.41Å | Aromatic |
| CAQ | CAR | sing | 1.42Å | 1.42Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| CAO | CAM | sing | 1.48Å | 1.41Å | |
| CAO | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| N3 | CAM | doub | 1.30Å | 1.32Å | |
| CAR | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | CAP | doub | 1.41Å | 1.41Å | Aromatic |
| CAM | N2 | sing | 1.38Å | 1.34Å | |
| CAF | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | N1 | sing | 1.40Å | 1.35Å | |
| N1 | CAN | sing | 1.35Å | 1.35Å | |
| CAN | OAL | sing | 1.35Å | 1.37Å | |
| CAN | OAD | doub | 1.21Å | 1.24Å | |
| OAL | CAA | sing | 1.45Å | 1.43Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAI | CAQ | 120.1° | 120.0° |
| CAI | CAG | CAO | 120.7° | 120.9° |
| CAG | CAI | H9 | 120.0° | 120.0° |
| CAI | CAG | H10 | 119.7° | 119.6° |
| CAI | CAQ | CAH | 119.7° | 121.0° |
| CAI | CAQ | CAR | 120.0° | 119.6° |
| CAQ | CAI | H9 | 120.0° | 120.0° |
| CAQ | CAH | CAE | 119.8° | 120.0° |
| CAH | CAQ | CAR | 120.2° | 119.4° |
| CAQ | CAH | H8 | 120.1° | 119.9° |
| CAH | CAE | CAF | 119.9° | 121.2° |
| CAH | CAE | H7 | 120.0° | 119.4° |
| CAE | CAH | H8 | 120.1° | 120.1° |
| CAG | CAO | CAM | 120.3° | 119.8° |
| CAG | CAO | CAJ | 119.0° | 120.5° |
| CAO | CAG | H10 | 119.7° | 119.5° |
| CAQ | CAR | CAJ | 119.2° | 119.6° |
| CAQ | CAR | CAP | 120.0° | 119.3° |
| CAE | CAF | CAP | 120.9° | 120.7° |
| CAE | CAF | H6 | 119.6° | 119.6° |
| CAF | CAE | H7 | 120.0° | 119.4° |
| CAM | CAO | CAJ | 120.7° | 119.8° |
| CAO | CAM | N3 | 119.9° | 120.0° |
| CAO | CAM | N2 | 123.4° | 120.0° |
| CAO | CAJ | CAR | 121.0° | 119.5° |
| CAO | CAJ | H5 | 119.5° | 120.2° |
| N3 | CAM | N2 | 116.7° | 119.9° |
| CAM | N3 | H13 | 112.0° | 120.1° |
| CAJ | CAR | CAP | 120.7° | 121.1° |
| CAR | CAJ | H5 | 119.5° | 120.3° |
| CAR | CAP | CAF | 119.0° | 119.4° |
| CAR | CAP | N1 | 121.5° | 120.3° |
| CAM | N2 | H11 | 120.0° | 120.0° |
| CAM | N2 | H12 | 120.0° | 120.1° |
| CAF | CAP | N1 | 119.3° | 120.3° |
| CAP | CAF | H6 | 119.6° | 119.7° |
| CAP | N1 | CAN | 125.6° | 120.0° |
| CAP | N1 | H4 | 117.2° | 120.0° |
| N1 | CAN | OAL | 117.0° | 120.0° |
| N1 | CAN | OAD | 124.5° | 120.0° |
| CAN | N1 | H4 | 117.2° | 120.0° |
| OAL | CAN | OAD | 118.5° | 120.0° |
| CAN | OAL | CAA | 116.3° | 117.0° |
| OAL | CAA | H1 | 109.5° | 109.5° |
| OAL | CAA | H2 | 109.5° | 109.5° |
| OAL | CAA | H3 | 109.4° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H11 | N2 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAI | CAQ | H9 | 180.0° | 179.9° |
| CAG | CAI | CAQ | CAH | 178.6° | 180.0° |
| CAI | CAG | CAO | H10 | 180.0° | 179.7° |
| CAG | CAI | CAQ | CAR | 2.4° | 0.2° |
| CAI | CAG | CAO | CAM | 177.0° | 180.0° |
| CAI | CAG | CAO | CAJ | 0.1° | 0.4° |
| CAI | CAQ | CAH | CAR | 176.2° | 179.8° |
| CAI | CAQ | CAH | CAE | 179.7° | 180.0° |
| CAQ | CAI | CAG | CAO | 2.5° | 0.2° |
| CAI | CAQ | CAR | CAJ | 0.1° | 0.3° |
| CAI | CAQ | CAR | CAP | 177.3° | 179.8° |
| CAI | CAQ | CAH | H8 | 0.3° | 0.1° |
| CAQ | CAI | CAG | H10 | 177.5° | 179.9° |
| CAQ | CAH | CAE | H8 | 180.0° | 179.9° |
| CAQ | CAH | CAE | CAF | 4.7° | 0.2° |
| CAH | CAQ | CAR | CAJ | 176.1° | 179.9° |
| CAH | CAQ | CAR | CAP | 1.1° | 0.1° |
| CAQ | CAH | CAE | H7 | 175.3° | 179.8° |
| CAH | CAQ | CAI | H9 | 1.4° | 0.1° |
| CAE | CAH | CAQ | CAR | 3.5° | 0.1° |
| CAH | CAE | CAF | H7 | 180.0° | 179.9° |
| CAH | CAE | CAF | CAP | 3.4° | 0.0° |
| CAH | CAE | CAF | H6 | 176.6° | 179.9° |
| CAG | CAO | CAM | CAJ | 176.9° | 179.6° |
| CAG | CAO | CAM | N3 | 17.0° | 179.9° |
| CAG | CAO | CAJ | CAR | 2.4° | 0.3° |
| CAG | CAO | CAM | N2 | 165.4° | 0.0° |
| CAG | CAO | CAJ | H5 | 177.6° | 179.6° |
| CAO | CAG | CAI | H9 | 177.5° | 179.9° |
| CAQ | CAR | CAJ | CAO | 2.5° | 0.0° |
| CAQ | CAR | CAJ | CAP | 177.2° | 179.9° |
| CAQ | CAR | CAP | CAF | 0.2° | 0.2° |
| CAQ | CAR | CAP | N1 | 174.6° | 180.0° |
| CAQ | CAR | CAJ | H5 | 177.5° | 180.0° |
| CAR | CAQ | CAH | H8 | 176.4° | 179.9° |
| CAR | CAQ | CAI | H9 | 177.6° | 179.7° |
| CAE | CAF | CAP | CAR | 1.0° | 0.2° |
| CAE | CAF | CAP | H6 | 180.0° | 180.0° |
| CAE | CAF | CAP | N1 | 175.9° | 179.9° |
| CAF | CAE | CAH | H8 | 175.3° | 179.9° |
| CAO | CAM | N3 | N2 | 177.8° | 180.0° |
| CAM | CAO | CAJ | CAR | 174.5° | 179.9° |
| CAM | CAO | CAJ | H5 | 5.5° | 0.1° |
| CAM | CAO | CAG | H10 | 3.0° | 0.3° |
| CAO | CAM | N2 | H11 | 177.7° | 0.1° |
| CAO | CAM | N2 | H12 | 2.3° | 180.0° |
| CAO | CAM | N3 | H13 | 177.8° | 180.0° |
| CAJ | CAO | CAM | N3 | 159.9° | 0.4° |
| CAO | CAJ | CAR | H5 | 180.0° | 180.0° |
| CAO | CAJ | CAR | CAP | 179.7° | 180.0° |
| CAJ | CAO | CAM | N2 | 17.7° | 179.6° |
| CAJ | CAO | CAG | H10 | 179.9° | 179.8° |
| N3 | CAM | N2 | H11 | 0.0° | 179.9° |
| N3 | CAM | N2 | H12 | 180.0° | 0.0° |
| CAJ | CAR | CAP | CAF | 177.4° | 179.7° |
| CAJ | CAR | CAP | N1 | 2.6° | 0.0° |
| CAR | CAP | CAF | N1 | 174.9° | 179.7° |
| CAR | CAP | N1 | CAN | 125.4° | 155.4° |
| CAR | CAP | N1 | H4 | 54.5° | 24.6° |
| CAP | CAR | CAJ | H5 | 0.3° | 0.1° |
| CAR | CAP | CAF | H6 | 179.0° | 179.7° |
| CAM | N2 | H11 | H12 | 180.0° | 179.9° |
| N2 | CAM | N3 | H13 | 0.0° | 0.1° |
| CAF | CAP | N1 | CAN | 59.8° | 24.8° |
| CAF | CAP | N1 | H4 | 120.2° | 155.1° |
| CAP | CAF | CAE | H7 | 176.6° | 179.9° |
| CAP | N1 | CAN | H4 | 180.0° | 180.0° |
| CAP | N1 | CAN | OAL | 178.2° | 174.4° |
| CAP | N1 | CAN | OAD | 4.2° | 5.7° |
| N1 | CAP | CAF | H6 | 4.1° | 0.0° |
| N1 | CAN | OAL | OAD | 177.7° | 180.0° |
| N1 | CAN | OAL | CAA | 157.9° | 180.0° |
| CAN | OAL | CAA | H1 | 180.0° | 60.0° |
| CAN | OAL | CAA | H2 | 60.0° | 60.0° |
| CAN | OAL | CAA | H3 | 60.0° | 180.0° |
| OAL | CAN | N1 | H4 | 1.8° | 5.6° |
| OAD | CAN | OAL | CAA | 19.9° | 0.0° |
| OAD | CAN | N1 | H4 | 175.8° | 174.4° |
| OAL | CAA | H1 | H2 | 120.0° | 120.0° |
| OAL | CAA | H1 | H3 | 120.0° | 120.0° |
| OAL | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H6 | CAF | CAE | H7 | 3.5° | 0.0° |
| H7 | CAE | CAH | H8 | 4.7° | 0.2° |
| H9 | CAI | CAG | H10 | 2.5° | 0.2° |
