OLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAR | sing | 1.40Å | 1.41Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.10Å | |
| CAQ | CL | sing | 1.74Å | 1.71Å | |
| CAQ | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.10Å | |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.10Å | |
| CAG | CAR | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.10Å | |
| CAR | N6 | sing | 1.36Å | 1.40Å | |
| N6 | C6 | doub | 1.33Å | 1.34Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.42Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | CAW | sing | 1.46Å | 1.48Å | |
| N9 | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| CAW | CAB | sing | 1.53Å | 1.56Å | |
| CAW | CAA | sing | 1.53Å | 1.54Å | |
| CAW | HAW | sing | 1.09Å | 1.12Å | |
| CAB | HAB1 | sing | 1.09Å | 1.11Å | |
| CAB | HAB2 | sing | 1.09Å | 1.11Å | |
| CAB | HAB3 | sing | 1.09Å | 1.11Å | |
| CAA | HAA1 | sing | 1.09Å | 1.11Å | |
| CAA | HAA2 | sing | 1.09Å | 1.12Å | |
| CAA | HAA3 | sing | 1.09Å | 1.11Å | |
| C4 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.37Å | 1.35Å | |
| N2 | CAK | sing | 1.46Å | 1.47Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| CAK | CAJ | sing | 1.53Å | 1.52Å | |
| CAK | HAK1 | sing | 1.09Å | 1.12Å | |
| CAK | HAK2 | sing | 1.09Å | 1.12Å | |
| CAJ | OAC | sing | 1.43Å | 1.40Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.12Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.11Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAH | CAR | 119.6° | 119.8° |
| CAQ | CAH | HAH | 120.2° | 120.0° |
| CAH | CAQ | CL | 119.1° | 119.9° |
| CAH | CAQ | CAF | 118.9° | 120.1° |
| CAR | CAH | HAH | 120.2° | 120.1° |
| CAH | CAR | CAG | 119.8° | 119.6° |
| CAH | CAR | N6 | 121.0° | 120.2° |
| CL | CAQ | CAF | 122.0° | 119.9° |
| CAQ | CAF | CAE | 122.4° | 120.3° |
| CAQ | CAF | HAF | 118.8° | 119.9° |
| CAE | CAF | HAF | 118.8° | 119.8° |
| CAF | CAE | CAG | 118.4° | 120.2° |
| CAF | CAE | HAE | 120.8° | 119.9° |
| CAG | CAE | HAE | 120.8° | 119.9° |
| CAE | CAG | CAR | 120.9° | 119.8° |
| CAE | CAG | HAG | 119.6° | 120.1° |
| CAR | CAG | HAG | 119.6° | 120.1° |
| CAG | CAR | N6 | 119.1° | 120.2° |
| CAR | N6 | C6 | 124.4° | 120.0° |
| N6 | C6 | N1 | 122.5° | 120.7° |
| N6 | C6 | C5 | 120.8° | 120.7° |
| N1 | C6 | C5 | 116.7° | 118.5° |
| C6 | N1 | C2 | 123.4° | 121.3° |
| C6 | C5 | N7 | 133.4° | 134.4° |
| C6 | C5 | C4 | 118.8° | 118.1° |
| N1 | C2 | N3 | 121.4° | 122.6° |
| N1 | C2 | N2 | 120.3° | 118.7° |
| N7 | C5 | C4 | 107.8° | 107.5° |
| C5 | N7 | C8 | 107.4° | 109.1° |
| C5 | C4 | N9 | 106.8° | 106.4° |
| C5 | C4 | N3 | 122.0° | 118.9° |
| N7 | C8 | N9 | 108.5° | 109.5° |
| N7 | C8 | H8 | 125.8° | 125.2° |
| N9 | C8 | H8 | 125.8° | 125.3° |
| C8 | N9 | CAW | 127.4° | 126.3° |
| C8 | N9 | C4 | 109.5° | 107.5° |
| CAW | N9 | C4 | 122.9° | 126.3° |
| N9 | CAW | CAB | 112.9° | 109.5° |
| N9 | CAW | CAA | 109.9° | 109.5° |
| N9 | CAW | HAW | 107.1° | 109.5° |
| N9 | C4 | N3 | 131.2° | 134.7° |
| CAB | CAW | CAA | 112.4° | 109.5° |
| CAB | CAW | HAW | 107.1° | 109.5° |
| CAW | CAB | HAB1 | 112.9° | 109.5° |
| CAW | CAB | HAB2 | 111.0° | 109.5° |
| CAW | CAB | HAB3 | 111.0° | 109.5° |
| CAA | CAW | HAW | 107.1° | 109.4° |
| CAW | CAA | HAA1 | 110.0° | 109.5° |
| CAW | CAA | HAA2 | 112.0° | 109.5° |
| CAW | CAA | HAA3 | 112.0° | 109.5° |
| HAB1 | CAB | HAB2 | 110.9° | 109.4° |
| HAB1 | CAB | HAB3 | 111.0° | 109.4° |
| HAB2 | CAB | HAB3 | 99.3° | 109.4° |
| HAA1 | CAA | HAA2 | 112.0° | 109.4° |
| HAA1 | CAA | HAA3 | 112.0° | 109.5° |
| HAA2 | CAA | HAA3 | 98.4° | 109.5° |
| C4 | N3 | C2 | 117.6° | 120.6° |
| C4 | N3 | H3 | 121.2° | 119.7° |
| C2 | N3 | H3 | 121.2° | 119.8° |
| N3 | C2 | N2 | 118.3° | 118.7° |
| C2 | N2 | CAK | 119.4° | 120.0° |
| C2 | N2 | H2 | 120.3° | 120.0° |
| CAK | N2 | H2 | 120.3° | 120.0° |
| N2 | CAK | CAJ | 109.6° | 109.5° |
| N2 | CAK | HAK1 | 112.2° | 109.4° |
| N2 | CAK | HAK2 | 112.1° | 109.4° |
| CAJ | CAK | HAK1 | 112.1° | 109.5° |
| CAJ | CAK | HAK2 | 112.2° | 109.5° |
| CAK | CAJ | OAC | 111.0° | 109.4° |
| CAK | CAJ | HAJ1 | 111.6° | 109.4° |
| CAK | CAJ | HAJ2 | 111.7° | 109.5° |
| HAK1 | CAK | HAK2 | 98.2° | 109.4° |
| OAC | CAJ | HAJ1 | 111.6° | 109.5° |
| OAC | CAJ | HAJ2 | 111.6° | 109.5° |
| CAJ | OAC | HAC | 111.0° | 106.8° |
| HAJ1 | CAJ | HAJ2 | 98.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAH | CAR | HAH | 180.0° | 179.4° |
| CAH | CAQ | CL | CAF | 178.9° | 179.7° |
| CAH | CAQ | CAF | CAE | 0.5° | 0.3° |
| CAH | CAQ | CAF | HAF | 179.4° | 179.7° |
| CAQ | CAH | CAR | CAG | 1.7° | 0.6° |
| CAQ | CAH | CAR | N6 | 178.3° | 179.7° |
| CAR | CAH | CAQ | CL | 179.8° | 179.7° |
| CAR | CAH | CAQ | CAF | 1.3° | 0.6° |
| CAH | CAR | CAG | CAE | 1.4° | 0.3° |
| CAH | CAR | CAG | N6 | 176.7° | 179.7° |
| CAH | CAR | CAG | HAG | 178.6° | 179.8° |
| CAH | CAR | N6 | C6 | 128.8° | 45.3° |
| HAH | CAH | CAQ | CL | 0.2° | 0.3° |
| HAH | CAH | CAQ | CAF | 178.7° | 180.0° |
| HAH | CAH | CAR | CAG | 178.3° | 180.0° |
| HAH | CAH | CAR | N6 | 1.7° | 0.3° |
| CL | CAQ | CAF | CAE | 179.4° | 180.0° |
| CL | CAQ | CAF | HAF | 0.5° | 0.1° |
| CAQ | CAF | CAE | HAF | 180.0° | 179.9° |
| CAQ | CAF | CAE | CAG | 0.2° | 0.0° |
| CAQ | CAF | CAE | HAE | 179.8° | 180.0° |
| CAF | CAE | CAG | HAE | 180.0° | 180.0° |
| CAF | CAE | CAG | CAR | 0.6° | 0.0° |
| CAF | CAE | CAG | HAG | 179.4° | 179.9° |
| HAF | CAF | CAE | CAG | 179.8° | 180.0° |
| HAF | CAF | CAE | HAE | 0.2° | 0.1° |
| CAE | CAG | CAR | HAG | 180.0° | 179.9° |
| CAE | CAG | CAR | N6 | 178.1° | 180.0° |
| HAE | CAE | CAG | CAR | 179.4° | 180.0° |
| HAE | CAE | CAG | HAG | 0.6° | 0.0° |
| CAG | CAR | N6 | C6 | 54.6° | 135.0° |
| HAG | CAG | CAR | N6 | 2.0° | 0.0° |
| CAR | N6 | C6 | N1 | 3.4° | 0.0° |
| CAR | N6 | C6 | C5 | 177.0° | 179.7° |
| N6 | C6 | N1 | C5 | 179.6° | 179.7° |
| N6 | C6 | N1 | C2 | 179.1° | 180.0° |
| N6 | C6 | C5 | N7 | 1.3° | 0.3° |
| N6 | C6 | C5 | C4 | 178.8° | 180.0° |
| N1 | C6 | C5 | N7 | 178.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.3° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| C6 | N1 | C2 | N2 | 179.8° | 179.8° |
| C5 | C6 | N1 | C2 | 0.5° | 0.3° |
| C6 | C5 | N7 | C4 | 177.8° | 179.7° |
| C6 | C5 | N7 | C8 | 179.4° | 180.0° |
| C6 | C5 | C4 | N9 | 178.1° | 179.8° |
| C6 | C5 | C4 | N3 | 0.6° | 0.1° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N3 | N2 | 179.8° | 179.9° |
| N1 | C2 | N3 | H3 | 179.8° | 180.0° |
| N1 | C2 | N2 | CAK | 2.5° | 0.0° |
| N1 | C2 | N2 | H2 | 177.5° | 180.0° |
| C5 | N7 | C8 | N9 | 2.7° | 0.0° |
| C5 | N7 | C8 | H8 | 177.3° | 180.0° |
| N7 | C5 | C4 | N9 | 0.1° | 0.4° |
| N7 | C5 | C4 | N3 | 178.7° | 179.9° |
| C4 | C5 | N7 | C8 | 1.6° | 0.2° |
| C5 | C4 | N9 | C8 | 1.8° | 0.3° |
| C5 | C4 | N9 | CAW | 177.2° | 179.9° |
| C5 | C4 | N9 | N3 | 178.5° | 179.6° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N3 | H3 | 179.9° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | CAW | 178.1° | 179.9° |
| N7 | C8 | N9 | C4 | 2.8° | 0.2° |
| C8 | N9 | CAW | C4 | 174.6° | 179.7° |
| C8 | N9 | CAW | CAB | 34.5° | 60.0° |
| C8 | N9 | CAW | CAA | 91.9° | 60.0° |
| C8 | N9 | CAW | HAW | 152.1° | 180.0° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| H8 | C8 | N9 | CAW | 2.0° | 0.1° |
| H8 | C8 | N9 | C4 | 177.2° | 179.8° |
| N9 | CAW | CAB | CAA | 125.1° | 120.0° |
| N9 | CAW | CAB | HAW | 117.6° | 120.0° |
| N9 | CAW | CAA | HAW | 116.0° | 120.0° |
| N9 | CAW | CAB | HAB1 | 180.0° | 180.0° |
| N9 | CAW | CAB | HAB2 | 54.7° | 60.0° |
| N9 | CAW | CAB | HAB3 | 54.7° | 60.0° |
| N9 | CAW | CAA | HAA1 | 180.0° | 60.0° |
| N9 | CAW | CAA | HAA2 | 54.8° | 180.0° |
| N9 | CAW | CAA | HAA3 | 54.7° | 60.0° |
| CAW | N9 | C4 | N3 | 4.3° | 0.3° |
| C4 | N9 | CAW | CAB | 150.9° | 119.7° |
| C4 | N9 | CAW | CAA | 82.7° | 120.3° |
| C4 | N9 | CAW | HAW | 33.3° | 0.3° |
| N9 | C4 | N3 | C2 | 178.2° | 179.6° |
| N9 | C4 | N3 | H3 | 1.8° | 0.4° |
| CAB | CAW | CAA | HAW | 117.4° | 120.0° |
| CAW | CAB | HAB1 | HAB2 | 125.3° | 120.1° |
| CAW | CAB | HAB1 | HAB3 | 125.3° | 120.0° |
| CAW | CAB | HAB2 | HAB3 | 116.8° | 120.0° |
| CAB | CAW | CAA | HAA1 | 53.3° | 180.0° |
| CAB | CAW | CAA | HAA2 | 178.6° | 60.0° |
| CAB | CAW | CAA | HAA3 | 72.0° | 60.0° |
| CAA | CAW | CAB | HAB1 | 54.9° | 60.0° |
| CAA | CAW | CAB | HAB2 | 70.3° | 180.0° |
| CAA | CAW | CAB | HAB3 | 179.8° | 60.0° |
| CAW | CAA | HAA1 | HAA2 | 125.3° | 120.0° |
| CAW | CAA | HAA1 | HAA3 | 125.3° | 120.0° |
| CAW | CAA | HAA2 | HAA3 | 117.9° | 120.0° |
| HAW | CAW | CAB | HAB1 | 62.4° | 60.0° |
| HAW | CAW | CAB | HAB2 | 172.3° | 60.0° |
| HAW | CAW | CAB | HAB3 | 62.9° | 180.0° |
| HAW | CAW | CAA | HAA1 | 64.1° | 60.0° |
| HAW | CAW | CAA | HAA2 | 61.2° | 60.0° |
| HAW | CAW | CAA | HAA3 | 170.7° | 180.0° |
| HAB1 | CAB | HAB2 | HAB3 | 116.8° | 119.9° |
| HAA1 | CAA | HAA2 | HAA3 | 117.9° | 120.0° |
| C4 | N3 | C2 | H3 | 180.0° | 180.0° |
| C4 | N3 | C2 | N2 | 180.0° | 180.0° |
| N3 | C2 | N2 | CAK | 177.7° | 180.0° |
| N3 | C2 | N2 | H2 | 2.3° | 0.0° |
| H3 | N3 | C2 | N2 | 0.0° | 0.1° |
| C2 | N2 | CAK | H2 | 180.0° | 180.0° |
| C2 | N2 | CAK | CAJ | 85.6° | 180.0° |
| C2 | N2 | CAK | HAK1 | 149.1° | 60.0° |
| C2 | N2 | CAK | HAK2 | 39.7° | 60.0° |
| N2 | CAK | CAJ | HAK1 | 125.3° | 120.0° |
| N2 | CAK | CAJ | HAK2 | 125.3° | 120.0° |
| N2 | CAK | HAK1 | HAK2 | 118.0° | 119.9° |
| N2 | CAK | CAJ | OAC | 138.3° | 65.0° |
| N2 | CAK | CAJ | HAJ1 | 13.1° | 175.0° |
| N2 | CAK | CAJ | HAJ2 | 96.4° | 55.0° |
| H2 | N2 | CAK | CAJ | 94.4° | 0.0° |
| H2 | N2 | CAK | HAK1 | 30.9° | 120.0° |
| H2 | N2 | CAK | HAK2 | 140.3° | 120.0° |
| CAJ | CAK | HAK1 | HAK2 | 118.1° | 120.1° |
| CAK | CAJ | OAC | HAJ1 | 125.2° | 120.0° |
| CAK | CAJ | OAC | HAJ2 | 125.3° | 120.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 117.6° | 120.0° |
| CAK | CAJ | OAC | HAC | 180.0° | 180.0° |
| HAK1 | CAK | CAJ | OAC | 96.4° | 55.0° |
| HAK1 | CAK | CAJ | HAJ1 | 138.3° | 65.0° |
| HAK1 | CAK | CAJ | HAJ2 | 28.9° | 175.0° |
| HAK2 | CAK | CAJ | OAC | 13.0° | 175.0° |
| HAK2 | CAK | CAJ | HAJ1 | 112.2° | 55.0° |
| HAK2 | CAK | CAJ | HAJ2 | 138.3° | 65.0° |
| OAC | CAJ | HAJ1 | HAJ2 | 117.5° | 120.0° |
| HAJ1 | CAJ | OAC | HAC | 54.7° | 60.0° |
| HAJ2 | CAJ | OAC | HAC | 54.7° | 60.0° |
