MBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.34Å | |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C4' | O4' | doub | 1.21Å | 1.25Å | |
| C4' | C2' | sing | 1.51Å | 1.50Å | |
| C4' | C60 | sing | 1.51Å | 1.50Å | |
| C3' | C2' | sing | 1.53Å | 1.52Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| C3' | H3'3 | sing | 1.09Å | 1.12Å | |
| C2' | C12 | sing | 1.53Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| N9 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N2 | H2N1 | sing | 0.97Å | 1.02Å | |
| N2 | H2N2 | sing | 0.97Å | 1.02Å | |
| N1 | C6 | doub | 1.33Å | 1.32Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.33Å | |
| O6 | C60 | sing | 1.43Å | 1.40Å | |
| C60 | H601 | sing | 1.09Å | 1.11Å | |
| C60 | H602 | sing | 1.09Å | 1.11Å | |
| N7 | C8 | sing | 1.35Å | 1.30Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N2 | 118.0° | 118.9° |
| N3 | C2 | N1 | 121.2° | 122.3° |
| C2 | N3 | C4 | 117.6° | 120.5° |
| N2 | C2 | N1 | 120.7° | 118.9° |
| C2 | N2 | H2N1 | 118.0° | 120.0° |
| C2 | N2 | H2N2 | 120.7° | 120.0° |
| C2 | N1 | C6 | 124.3° | 121.1° |
| C5 | C4 | N9 | 101.4° | 106.8° |
| C5 | C4 | N3 | 124.0° | 118.7° |
| C4 | C5 | C6 | 114.8° | 118.8° |
| C4 | C5 | N7 | 110.3° | 106.1° |
| N9 | C4 | N3 | 134.5° | 134.4° |
| C4 | N9 | C8 | 111.6° | 109.8° |
| C6 | C5 | N7 | 134.7° | 135.2° |
| C5 | C6 | N1 | 117.7° | 118.7° |
| C5 | C6 | O6 | 120.0° | 120.6° |
| C5 | N7 | C8 | 105.7° | 107.1° |
| C5 | N7 | H7 | 127.1° | 126.5° |
| O4' | C4' | C2' | 124.0° | 120.0° |
| O4' | C4' | C60 | 123.9° | 119.9° |
| C2' | C4' | C60 | 112.1° | 120.1° |
| C4' | C2' | C3' | 110.4° | 109.5° |
| C4' | C2' | C12 | 110.9° | 109.5° |
| C4' | C2' | H2' | 107.9° | 109.4° |
| C4' | C60 | O6 | 111.9° | 109.6° |
| C4' | C60 | H601 | 111.3° | 109.4° |
| C4' | C60 | H602 | 111.3° | 109.5° |
| C2' | C3' | H3'1 | 110.4° | 109.6° |
| C2' | C3' | H3'2 | 111.8° | 109.4° |
| C2' | C3' | H3'3 | 111.9° | 109.4° |
| C3' | C2' | C12 | 111.8° | 109.5° |
| C3' | C2' | H2' | 107.9° | 109.4° |
| H3'1 | C3' | H3'2 | 111.9° | 109.5° |
| H3'1 | C3' | H3'3 | 111.8° | 109.5° |
| H3'2 | C3' | H3'3 | 98.6° | 109.5° |
| C12 | C2' | H2' | 107.9° | 109.5° |
| C2' | C12 | H121 | 110.9° | 109.5° |
| C2' | C12 | H122 | 111.7° | 109.4° |
| C2' | C12 | H123 | 111.7° | 109.5° |
| H121 | C12 | H122 | 111.7° | 109.4° |
| H121 | C12 | H123 | 111.7° | 109.5° |
| H122 | C12 | H123 | 98.7° | 109.5° |
| N9 | C8 | N7 | 110.9° | 110.2° |
| N9 | C8 | H8 | 124.6° | 125.0° |
| H2N1 | N2 | H2N2 | 121.3° | 120.0° |
| N1 | C6 | O6 | 122.0° | 120.7° |
| C6 | O6 | C60 | 121.6° | 106.8° |
| O6 | C60 | H601 | 111.3° | 109.5° |
| O6 | C60 | H602 | 111.4° | 109.5° |
| H601 | C60 | H602 | 99.0° | 109.4° |
| C8 | N7 | H7 | 127.1° | 126.4° |
| N7 | C8 | H8 | 124.5° | 124.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N2 | N1 | 177.4° | 180.0° |
| C2 | N3 | C4 | C5 | 3.8° | 0.3° |
| C2 | N3 | C4 | N9 | 178.8° | 180.0° |
| N3 | C2 | N2 | H2N1 | 180.0° | 0.1° |
| N3 | C2 | N2 | H2N2 | 2.6° | 179.9° |
| N3 | C2 | N1 | C6 | 4.5° | 0.1° |
| N2 | C2 | N3 | C4 | 179.6° | 180.0° |
| C2 | N2 | H2N1 | H2N2 | 177.4° | 179.9° |
| N2 | C2 | N1 | C6 | 178.2° | 180.0° |
| N1 | C2 | N3 | C4 | 3.0° | 0.1° |
| C2 | N1 | C6 | C5 | 6.0° | 0.3° |
| N1 | C2 | N2 | H2N1 | 2.6° | 180.0° |
| N1 | C2 | N2 | H2N2 | 180.0° | 0.1° |
| C2 | N1 | C6 | O6 | 179.4° | 180.0° |
| C5 | C4 | N9 | N3 | 177.8° | 179.7° |
| C4 | C5 | C6 | N7 | 174.5° | 179.1° |
| C5 | C4 | N9 | C8 | 1.2° | 0.2° |
| C4 | C5 | C6 | N1 | 6.1° | 0.5° |
| C4 | C5 | C6 | O6 | 179.3° | 179.8° |
| C4 | C5 | N7 | C8 | 0.1° | 0.4° |
| C4 | C5 | N7 | H7 | 179.9° | 179.8° |
| N9 | C4 | C5 | C6 | 176.6° | 179.7° |
| N9 | C4 | C5 | N7 | 0.8° | 0.4° |
| C4 | N9 | C8 | N7 | 1.3° | 0.0° |
| C4 | N9 | C8 | H8 | 178.7° | 180.0° |
| N3 | C4 | C5 | C6 | 5.3° | 0.5° |
| N3 | C4 | C5 | N7 | 178.9° | 179.8° |
| N3 | C4 | N9 | C8 | 179.0° | 180.0° |
| C5 | C6 | N1 | O6 | 174.6° | 179.7° |
| C5 | C6 | O6 | C60 | 171.2° | 179.8° |
| C6 | C5 | N7 | C8 | 174.8° | 179.5° |
| C6 | C5 | N7 | H7 | 5.3° | 0.6° |
| C5 | N7 | C8 | N9 | 0.7° | 0.2° |
| N7 | C5 | C6 | N1 | 179.4° | 179.6° |
| N7 | C5 | C6 | O6 | 4.7° | 0.7° |
| C5 | N7 | C8 | H7 | 180.0° | 179.8° |
| C5 | N7 | C8 | H8 | 179.3° | 179.8° |
| O4' | C4' | C2' | C60 | 179.6° | 179.9° |
| O4' | C4' | C2' | C3' | 72.4° | 30.1° |
| O4' | C4' | C2' | C12 | 52.0° | 90.0° |
| O4' | C4' | C2' | H2' | 169.9° | 150.0° |
| O4' | C4' | C60 | O6 | 13.7° | 0.0° |
| O4' | C4' | C60 | H601 | 111.6° | 120.1° |
| O4' | C4' | C60 | H602 | 139.0° | 120.1° |
| C4' | C2' | C3' | C12 | 123.9° | 120.1° |
| C4' | C2' | C3' | H2' | 117.6° | 119.9° |
| C4' | C2' | C3' | H3'1 | 180.0° | 180.0° |
| C4' | C2' | C3' | H3'2 | 54.7° | 59.9° |
| C4' | C2' | C3' | H3'3 | 54.7° | 60.0° |
| C4' | C2' | C12 | H2' | 117.9° | 119.9° |
| C4' | C2' | C12 | H121 | 180.0° | 60.0° |
| C4' | C2' | C12 | H122 | 54.8° | 59.9° |
| C4' | C2' | C12 | H123 | 54.7° | 180.0° |
| C2' | C4' | C60 | O6 | 165.9° | 180.0° |
| C2' | C4' | C60 | H601 | 68.8° | 60.0° |
| C2' | C4' | C60 | H602 | 40.6° | 59.9° |
| C60 | C4' | C2' | C3' | 107.9° | 150.0° |
| C60 | C4' | C2' | C12 | 127.6° | 89.9° |
| C60 | C4' | C2' | H2' | 9.7° | 30.0° |
| C4' | C60 | O6 | C6 | 179.8° | 180.0° |
| C4' | C60 | O6 | H601 | 125.3° | 120.0° |
| C4' | C60 | O6 | H602 | 125.3° | 120.1° |
| C4' | C60 | H601 | H602 | 117.2° | 119.9° |
| C2' | C3' | H3'1 | H3'2 | 125.2° | 120.0° |
| C2' | C3' | H3'1 | H3'3 | 125.3° | 120.0° |
| C2' | C3' | H3'2 | H3'3 | 117.8° | 119.9° |
| C3' | C2' | C12 | H2' | 118.5° | 120.0° |
| C3' | C2' | C12 | H121 | 56.4° | 60.1° |
| C3' | C2' | C12 | H122 | 68.9° | 180.0° |
| C3' | C2' | C12 | H123 | 178.4° | 59.9° |
| H3'1 | C3' | H3'2 | H3'3 | 117.8° | 120.0° |
| H3'1 | C3' | C2' | C12 | 56.1° | 59.9° |
| H3'1 | C3' | C2' | H2' | 62.4° | 60.1° |
| H3'2 | C3' | C2' | C12 | 178.7° | 180.0° |
| H3'2 | C3' | C2' | H2' | 62.9° | 60.0° |
| H3'3 | C3' | C2' | C12 | 69.2° | 60.1° |
| H3'3 | C3' | C2' | H2' | 172.4° | 180.0° |
| C2' | C12 | H121 | H122 | 125.2° | 119.9° |
| C2' | C12 | H121 | H123 | 125.3° | 120.0° |
| C2' | C12 | H122 | H123 | 117.6° | 120.0° |
| H2' | C2' | C12 | H121 | 62.1° | 179.9° |
| H2' | C2' | C12 | H122 | 172.7° | 60.0° |
| H2' | C2' | C12 | H123 | 63.2° | 60.0° |
| H121 | C12 | H122 | H123 | 117.6° | 120.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | H7 | 179.3° | 179.9° |
| N1 | C6 | O6 | C60 | 14.3° | 0.1° |
| C6 | O6 | C60 | H601 | 54.5° | 60.0° |
| C6 | O6 | C60 | H602 | 54.9° | 60.0° |
| O6 | C60 | H601 | H602 | 117.2° | 120.0° |
| H7 | N7 | C8 | H8 | 0.7° | 0.1° |
