94M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.33Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | CL6 | sing | 1.74Å | 1.73Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | CAH | sing | 1.46Å | 1.48Å | |
| CAA | OAM | sing | 1.43Å | 1.39Å | |
| CAB | CAN | sing | 1.51Å | 1.54Å | |
| CAC | CAP | sing | 1.51Å | 1.55Å | |
| CAF | NAI | doub | 1.32Å | 1.33Å | Aromatic |
| CAF | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAR | sing | 1.51Å | 1.54Å | |
| NAI | CAR | sing | 1.32Å | 1.35Å | Aromatic |
| OAM | CAS | sing | 1.36Å | 1.36Å | |
| CAN | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAP | CAS | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.8° | 121.2° |
| N1 | C2 | N2 | 118.7° | 118.9° |
| N1 | C2 | N3 | 120.7° | 122.2° |
| N1 | C6 | C5 | 119.6° | 118.8° |
| N1 | C6 | CL6 | 119.2° | 120.6° |
| N2 | C2 | N3 | 120.5° | 118.9° |
| C2 | N2 | HN2 | 109.5° | 120.1° |
| C2 | N2 | HN2A | 109.5° | 120.0° |
| C2 | N3 | C4 | 120.4° | 120.4° |
| N3 | C4 | C5 | 120.0° | 119.1° |
| N3 | C4 | N9 | 134.4° | 134.9° |
| C5 | C4 | N9 | 105.5° | 106.0° |
| C4 | C5 | C6 | 118.3° | 118.3° |
| C4 | C5 | N7 | 107.7° | 107.1° |
| C4 | N9 | C8 | 110.5° | 107.5° |
| C4 | N9 | CAH | 125.0° | 126.2° |
| C6 | C5 | N7 | 134.0° | 134.7° |
| C5 | C6 | CL6 | 121.1° | 120.6° |
| C5 | N7 | C8 | 108.8° | 109.5° |
| N7 | C8 | N9 | 107.5° | 110.0° |
| N7 | C8 | H8 | 126.3° | 125.0° |
| C8 | N9 | CAH | 124.6° | 126.3° |
| N9 | C8 | H8 | 126.3° | 125.0° |
| N9 | CAH | CAR | 110.4° | 109.5° |
| N9 | CAH | HAH | 109.2° | 109.5° |
| N9 | CAH | HAHA | 109.2° | 109.5° |
| CAA | OAM | CAS | 112.8° | 117.0° |
| OAM | CAA | HAA | 109.5° | 109.5° |
| OAM | CAA | HAAA | 109.5° | 109.4° |
| OAM | CAA | HAAB | 109.5° | 109.5° |
| CAB | CAN | CAF | 120.9° | 120.5° |
| CAB | CAN | CAS | 120.4° | 120.5° |
| CAN | CAB | HAB | 109.5° | 109.5° |
| CAN | CAB | HABA | 109.5° | 109.5° |
| CAN | CAB | HABB | 109.5° | 109.4° |
| CAC | CAP | CAR | 121.3° | 120.5° |
| CAC | CAP | CAS | 119.3° | 120.4° |
| CAP | CAC | HAC | 109.5° | 109.5° |
| CAP | CAC | HACA | 109.5° | 109.5° |
| CAP | CAC | HACB | 109.5° | 109.4° |
| NAI | CAF | CAN | 120.7° | 120.9° |
| CAF | NAI | CAR | 123.2° | 121.8° |
| NAI | CAF | HAF | 119.7° | 119.5° |
| CAF | CAN | CAS | 118.7° | 119.1° |
| CAN | CAF | HAF | 119.7° | 119.6° |
| CAH | CAR | NAI | 114.9° | 119.6° |
| CAH | CAR | CAP | 126.7° | 119.6° |
| CAR | CAH | HAH | 109.2° | 109.4° |
| CAR | CAH | HAHA | 109.2° | 109.5° |
| NAI | CAR | CAP | 118.4° | 120.8° |
| OAM | CAS | CAN | 118.7° | 120.9° |
| OAM | CAS | CAP | 121.6° | 120.8° |
| CAN | CAS | CAP | 119.6° | 118.3° |
| CAR | CAP | CAS | 119.5° | 119.1° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.4° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.6° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HAH | CAH | HAHA | 109.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 176.4° | 180.0° |
| N1 | C2 | N3 | C4 | 3.9° | 0.0° |
| C2 | N1 | C6 | C5 | 2.0° | 0.0° |
| C2 | N1 | C6 | CL6 | 179.0° | 180.0° |
| N1 | C2 | N2 | HN2 | 0.0° | 0.1° |
| N1 | C2 | N2 | HN2A | 120.0° | 180.0° |
| C6 | N1 | C2 | N2 | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 2.8° | 0.0° |
| N1 | C6 | C5 | C4 | 2.2° | 0.0° |
| N1 | C6 | C5 | CL6 | 177.0° | 179.9° |
| N1 | C6 | C5 | N7 | 179.4° | 179.9° |
| N2 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 4.2° | 0.1° |
| C2 | N3 | C4 | N9 | 179.4° | 180.0° |
| N3 | C2 | N2 | HN2 | 176.4° | 179.9° |
| N3 | C2 | N2 | HN2A | 56.4° | 0.0° |
| N3 | C4 | C5 | N9 | 176.5° | 180.0° |
| N3 | C4 | C5 | C6 | 3.3° | 0.1° |
| N3 | C4 | C5 | N7 | 178.8° | 180.0° |
| N3 | C4 | N9 | C8 | 179.7° | 180.0° |
| N3 | C4 | N9 | CAH | 1.8° | 0.1° |
| C4 | C5 | C6 | N7 | 177.2° | 179.9° |
| C4 | C5 | C6 | CL6 | 179.2° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 4.0° | 0.1° |
| C5 | C4 | N9 | CAH | 177.5° | 180.0° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | N7 | 2.4° | 0.1° |
| C4 | N9 | C8 | N7 | 4.1° | 0.0° |
| C4 | N9 | C8 | CAH | 178.5° | 179.9° |
| C4 | N9 | CAH | CAR | 118.9° | 85.0° |
| C4 | N9 | C8 | H8 | 175.9° | 180.0° |
| C4 | N9 | CAH | HAH | 121.1° | 155.0° |
| C4 | N9 | CAH | HAHA | 1.1° | 35.0° |
| C6 | C5 | N7 | C8 | 177.4° | 180.0° |
| N7 | C5 | C6 | CL6 | 3.6° | 0.1° |
| C5 | N7 | C8 | N9 | 2.4° | 0.0° |
| C5 | N7 | C8 | H8 | 177.5° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | CAH | 177.4° | 180.0° |
| C8 | N9 | CAH | CAR | 62.8° | 95.0° |
| C8 | N9 | CAH | HAH | 57.2° | 24.9° |
| C8 | N9 | CAH | HAHA | 177.2° | 144.9° |
| N9 | CAH | CAR | HAH | 120.0° | 120.0° |
| N9 | CAH | CAR | HAHA | 120.0° | 120.1° |
| N9 | CAH | CAR | NAI | 110.1° | 90.0° |
| N9 | CAH | CAR | CAP | 71.3° | 90.0° |
| CAH | N9 | C8 | H8 | 2.6° | 0.1° |
| N9 | CAH | HAH | HAHA | 119.6° | 120.0° |
| CAA | OAM | CAS | CAN | 87.7° | 90.0° |
| CAA | OAM | CAS | CAP | 96.3° | 90.1° |
| OAM | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAM | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAM | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAB | CAN | CAF | NAI | 178.9° | 180.0° |
| CAB | CAN | CAF | CAS | 178.7° | 179.9° |
| CAB | CAN | CAS | OAM | 3.2° | 0.0° |
| CAB | CAN | CAS | CAP | 179.2° | 180.0° |
| CAN | CAB | HAB | HABA | 120.0° | 120.1° |
| CAN | CAB | HAB | HABB | 120.0° | 120.0° |
| CAN | CAB | HABA | HABB | 120.0° | 119.9° |
| CAB | CAN | CAF | HAF | 1.1° | 0.3° |
| CAC | CAP | CAR | CAH | 0.6° | 0.0° |
| CAC | CAP | CAR | NAI | 177.9° | 180.0° |
| CAC | CAP | CAS | OAM | 3.6° | 0.1° |
| CAC | CAP | CAS | CAN | 179.5° | 179.9° |
| CAC | CAP | CAR | CAS | 179.5° | 179.9° |
| CAP | CAC | HAC | HACA | 120.0° | 120.0° |
| CAP | CAC | HAC | HACB | 120.0° | 119.9° |
| CAP | CAC | HACA | HACB | 120.0° | 119.9° |
| NAI | CAF | CAN | HAF | 180.0° | 179.7° |
| CAF | NAI | CAR | CAH | 178.3° | 180.0° |
| NAI | CAF | CAN | CAS | 0.2° | 0.0° |
| CAF | NAI | CAR | CAP | 3.0° | 0.0° |
| CAN | CAF | NAI | CAR | 1.6° | 0.0° |
| CAF | CAN | CAS | OAM | 175.6° | 180.0° |
| CAF | CAN | CAS | CAP | 0.4° | 0.0° |
| CAF | CAN | CAB | HAB | 89.3° | 90.0° |
| CAF | CAN | CAB | HABA | 150.7° | 149.9° |
| CAF | CAN | CAB | HABB | 30.6° | 30.0° |
| CAH | CAR | NAI | CAP | 178.7° | 180.0° |
| CAH | CAR | CAP | CAS | 178.8° | 180.0° |
| CAR | CAH | HAH | HAHA | 119.7° | 120.0° |
| NAI | CAR | CAP | CAS | 2.6° | 0.0° |
| CAR | NAI | CAF | HAF | 178.4° | 179.7° |
| NAI | CAR | CAH | HAH | 9.8° | 30.0° |
| NAI | CAR | CAH | HAHA | 129.9° | 149.9° |
| OAM | CAS | CAN | CAP | 176.0° | 180.0° |
| OAM | CAS | CAP | CAR | 176.9° | 180.0° |
| CAS | OAM | CAA | HAA | 180.0° | 180.0° |
| CAS | OAM | CAA | HAAA | 60.0° | 60.0° |
| CAS | OAM | CAA | HAAB | 60.0° | 60.0° |
| CAN | CAS | CAP | CAR | 1.0° | 0.0° |
| CAS | CAN | CAB | HAB | 89.4° | 90.1° |
| CAS | CAN | CAB | HABA | 30.6° | 30.0° |
| CAS | CAN | CAB | HABB | 150.6° | 149.9° |
| CAS | CAN | CAF | HAF | 179.8° | 179.7° |
| CAR | CAP | CAC | HAC | 89.7° | 90.0° |
| CAR | CAP | CAC | HACA | 150.3° | 149.9° |
| CAR | CAP | CAC | HACB | 30.3° | 30.0° |
| CAP | CAR | CAH | HAH | 168.7° | 150.0° |
| CAP | CAR | CAH | HAHA | 48.7° | 30.1° |
| CAS | CAP | CAC | HAC | 89.7° | 90.1° |
| CAS | CAP | CAC | HACA | 30.3° | 30.0° |
| CAS | CAP | CAC | HACB | 150.3° | 150.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
