MMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.10Å | |
| C2A | H2A2 | sing | 1.09Å | 1.10Å | |
| C2A | H2A3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.26Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C4A | sing | 1.48Å | 1.52Å | |
| C4A | NA | doub | 1.29Å | 1.33Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5A | OP4 | sing | 1.43Å | 1.38Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| OP4 | P | sing | 1.61Å | 1.61Å | |
| P | OP1 | doub | 1.48Å | 1.45Å | |
| P | OP2 | sing | 1.61Å | 1.52Å | |
| P | OP3 | sing | 1.61Å | 1.51Å | |
| OP2 | HP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å | |
| NA | CAA | sing | 1.46Å | 1.52Å | |
| CAA | CAB | sing | 1.53Å | 1.54Å | |
| CAA | CBA | sing | 1.53Å | 1.53Å | |
| CAA | CA | sing | 1.51Å | 1.55Å | |
| CBA | OGA | sing | 1.43Å | 1.48Å | |
| CBA | HBA1 | sing | 1.09Å | 1.10Å | |
| CBA | HBA2 | sing | 1.09Å | 1.10Å | |
| OGA | HGA | sing | 0.97Å | 0.95Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CA | OA | sing | 1.34Å | 1.37Å | |
| CA | OXT | doub | 1.21Å | 1.31Å | |
| OA | HOA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.5° | 122.2° |
| N1 | C2 | C2A | 109.5° | 119.6° |
| N1 | C2 | C3 | 117.7° | 120.7° |
| N1 | C6 | C5 | 117.6° | 121.0° |
| N1 | C6 | H6 | 121.2° | 119.5° |
| C2A | C2 | C3 | 132.8° | 119.7° |
| C2 | C2A | H2A1 | 109.5° | 109.5° |
| C2 | C2A | H2A2 | 109.4° | 109.5° |
| C2 | C2A | H2A3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 123.2° | 118.9° |
| C2 | C3 | O3 | 112.3° | 120.6° |
| H2A1 | C2A | H2A2 | 109.5° | 109.4° |
| H2A1 | C2A | H2A3 | 109.5° | 109.5° |
| H2A2 | C2A | H2A3 | 109.5° | 109.5° |
| C4 | C3 | O3 | 124.5° | 120.5° |
| C3 | C4 | C5 | 113.1° | 118.0° |
| C3 | C4 | C4A | 121.0° | 121.0° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | C4A | 125.9° | 120.9° |
| C4 | C5 | C6 | 125.9° | 119.1° |
| C4 | C5 | C5A | 121.7° | 120.5° |
| C4 | C4A | NA | 123.8° | 120.0° |
| C4 | C4A | H4A | 118.1° | 120.0° |
| NA | C4A | H4A | 118.1° | 120.0° |
| C4A | NA | CAA | 127.5° | 120.0° |
| C6 | C5 | C5A | 112.4° | 120.4° |
| C5 | C6 | H6 | 121.2° | 119.5° |
| C5 | C5A | OP4 | 115.6° | 109.5° |
| C5 | C5A | H5A1 | 107.5° | 109.5° |
| C5 | C5A | H5A2 | 106.0° | 109.5° |
| OP4 | C5A | H5A1 | 107.5° | 109.5° |
| OP4 | C5A | H5A2 | 106.1° | 109.4° |
| C5A | OP4 | P | 125.1° | 123.0° |
| H5A1 | C5A | H5A2 | 114.4° | 109.4° |
| OP4 | P | OP1 | 111.3° | 109.5° |
| OP4 | P | OP2 | 103.9° | 109.4° |
| OP4 | P | OP3 | 103.9° | 109.5° |
| OP1 | P | OP2 | 119.1° | 109.5° |
| OP1 | P | OP3 | 105.7° | 109.4° |
| OP2 | P | OP3 | 112.0° | 109.5° |
| P | OP2 | HP2 | 109.5° | 114.0° |
| P | OP3 | HP3 | 109.5° | 114.0° |
| NA | CAA | CAB | 109.7° | 109.5° |
| NA | CAA | CBA | 110.7° | 109.5° |
| NA | CAA | CA | 108.4° | 109.5° |
| CAB | CAA | CBA | 108.4° | 109.4° |
| CAB | CAA | CA | 109.1° | 109.5° |
| CAA | CAB | HAB1 | 109.5° | 109.5° |
| CAA | CAB | HAB2 | 109.4° | 109.5° |
| CAA | CAB | HAB3 | 109.4° | 109.5° |
| CBA | CAA | CA | 110.5° | 109.5° |
| CAA | CBA | OGA | 114.5° | 109.4° |
| CAA | CBA | HBA1 | 107.8° | 109.5° |
| CAA | CBA | HBA2 | 106.7° | 109.5° |
| CAA | CA | OA | 110.7° | 120.0° |
| CAA | CA | OXT | 124.3° | 120.0° |
| OGA | CBA | HBA1 | 107.8° | 109.5° |
| OGA | CBA | HBA2 | 106.7° | 109.5° |
| CBA | OGA | HGA | 109.5° | 114.0° |
| HBA1 | CBA | HBA2 | 113.5° | 109.5° |
| HAB1 | CAB | HAB2 | 109.5° | 109.4° |
| HAB1 | CAB | HAB3 | 109.4° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.4° |
| OA | CA | OXT | 123.9° | 120.0° |
| CA | OA | HOA | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.9° | 180.0° |
| N1 | C2 | C2A | H2A1 | 156.3° | 90.1° |
| N1 | C2 | C2A | H2A2 | 83.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 36.3° | 30.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| N1 | C2 | C3 | O3 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | C2A | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 179.8° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 120.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 120.0° | 120.1° |
| C2 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C2A | C2 | C3 | C4 | 179.9° | 180.0° |
| C2A | C2 | C3 | O3 | 0.0° | 0.0° |
| C3 | C2 | C2A | H2A1 | 23.8° | 90.0° |
| C3 | C2 | C2A | H2A2 | 96.2° | 30.0° |
| C3 | C2 | C2A | H2A3 | 143.8° | 150.0° |
| C2 | C3 | C4 | O3 | 179.9° | 180.0° |
| C2 | C3 | O3 | HO3 | 166.2° | 90.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C4A | 179.7° | 180.0° |
| H2A1 | C2A | H2A2 | H2A3 | 120.0° | 120.0° |
| C4 | C3 | O3 | HO3 | 13.9° | 90.0° |
| C3 | C4 | C5 | C4A | 179.8° | 180.0° |
| C3 | C4 | C4A | NA | 35.4° | 0.0° |
| C3 | C4 | C4A | H4A | 144.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C5A | 179.7° | 180.0° |
| O3 | C3 | C4 | C5 | 179.9° | 180.0° |
| O3 | C3 | C4 | C4A | 0.1° | 0.0° |
| C5 | C4 | C4A | NA | 144.3° | 180.0° |
| C5 | C4 | C4A | H4A | 35.7° | 0.0° |
| C4 | C5 | C6 | C5A | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C5A | OP4 | 63.3° | 180.0° |
| C4 | C5 | C5A | H5A1 | 176.7° | 60.0° |
| C4 | C5 | C5A | H5A2 | 54.0° | 60.0° |
| C4 | C4A | NA | H4A | 180.0° | 180.0° |
| C4A | C4 | C5 | C6 | 179.7° | 180.0° |
| C4A | C4 | C5 | C5A | 0.5° | 0.0° |
| C4 | C4A | NA | CAA | 166.4° | 180.0° |
| C4A | NA | CAA | CAB | 60.0° | 60.0° |
| C4A | NA | CAA | CBA | 59.6° | 60.0° |
| C4A | NA | CAA | CA | 179.1° | 180.0° |
| H4A | C4A | NA | CAA | 13.6° | 0.0° |
| C6 | C5 | C5A | OP4 | 116.6° | 0.0° |
| C6 | C5 | C5A | H5A1 | 3.4° | 120.0° |
| C6 | C5 | C5A | H5A2 | 126.2° | 120.0° |
| C5A | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C5A | OP4 | H5A1 | 120.0° | 120.1° |
| C5 | C5A | OP4 | H5A2 | 117.2° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 117.5° | 120.0° |
| C5 | C5A | OP4 | P | 144.7° | 180.0° |
| OP4 | C5A | H5A1 | H5A2 | 117.5° | 119.9° |
| C5A | OP4 | P | OP1 | 167.3° | 55.0° |
| C5A | OP4 | P | OP2 | 63.4° | 65.1° |
| C5A | OP4 | P | OP3 | 53.9° | 175.0° |
| H5A1 | C5A | OP4 | P | 95.3° | 59.9° |
| H5A2 | C5A | OP4 | P | 27.5° | 60.0° |
| OP4 | P | OP1 | OP2 | 120.8° | 120.0° |
| OP4 | P | OP1 | OP3 | 112.2° | 120.0° |
| OP4 | P | OP2 | OP3 | 111.6° | 120.0° |
| OP4 | P | OP2 | HP2 | 25.7° | 60.0° |
| OP4 | P | OP3 | HP3 | 7.5° | 179.9° |
| OP1 | P | OP2 | OP3 | 124.0° | 120.0° |
| OP1 | P | OP2 | HP2 | 98.7° | 180.0° |
| OP1 | P | OP3 | HP3 | 124.7° | 60.1° |
| OP2 | P | OP3 | HP3 | 104.1° | 60.0° |
| OP3 | P | OP2 | HP2 | 137.3° | 60.0° |
| NA | CAA | CAB | CBA | 120.9° | 120.0° |
| NA | CAA | CAB | CA | 118.6° | 120.0° |
| NA | CAA | CBA | CA | 120.1° | 120.0° |
| NA | CAA | CBA | OGA | 84.2° | 60.0° |
| NA | CAA | CBA | HBA1 | 155.8° | 180.0° |
| NA | CAA | CBA | HBA2 | 33.6° | 60.0° |
| NA | CAA | CAB | HAB1 | 98.4° | 60.0° |
| NA | CAA | CAB | HAB2 | 141.5° | 180.0° |
| NA | CAA | CAB | HAB3 | 21.5° | 60.0° |
| NA | CAA | CA | OA | 34.1° | 35.0° |
| NA | CAA | CA | OXT | 134.1° | 145.0° |
| CAB | CAA | CBA | CA | 119.6° | 120.0° |
| CAB | CAA | CBA | OGA | 155.5° | 180.0° |
| CAB | CAA | CBA | HBA1 | 35.5° | 60.0° |
| CAB | CAA | CBA | HBA2 | 86.7° | 60.0° |
| CAA | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAA | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAA | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAA | CA | OA | 85.3° | 155.0° |
| CAB | CAA | CA | OXT | 106.5° | 25.0° |
| CAA | CBA | OGA | HBA1 | 120.0° | 120.0° |
| CAA | CBA | OGA | HBA2 | 117.8° | 120.0° |
| CAA | CBA | HBA1 | HBA2 | 117.9° | 120.0° |
| CAA | CBA | OGA | HGA | 12.7° | 180.0° |
| CBA | CAA | CAB | HAB1 | 22.5° | 60.0° |
| CBA | CAA | CAB | HAB2 | 97.5° | 60.0° |
| CBA | CAA | CAB | HAB3 | 142.4° | 180.0° |
| CBA | CAA | CA | OA | 155.6° | 85.0° |
| CBA | CAA | CA | OXT | 12.7° | 94.9° |
| CA | CAA | CBA | OGA | 35.9° | 60.0° |
| CA | CAA | CBA | HBA1 | 84.1° | 60.0° |
| CA | CAA | CBA | HBA2 | 153.7° | 180.0° |
| CA | CAA | CAB | HAB1 | 142.9° | 180.0° |
| CA | CAA | CAB | HAB2 | 22.9° | 60.0° |
| CA | CAA | CAB | HAB3 | 97.1° | 60.0° |
| CAA | CA | OA | OXT | 168.3° | 179.9° |
| CAA | CA | OA | HOA | 168.3° | 180.0° |
| OGA | CBA | HBA1 | HBA2 | 118.0° | 120.0° |
| HBA1 | CBA | OGA | HGA | 107.3° | 60.0° |
| HBA2 | CBA | OGA | HGA | 130.5° | 60.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| OXT | CA | OA | HOA | 0.0° | 0.1° |
