MPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C4A | sing | 1.48Å | 1.54Å | |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.42Å | |
| C4A | N2 | doub | 1.29Å | 1.30Å | |
| C4A | H4AC | sing | 1.08Å | 1.10Å | |
| C2 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C6 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5A | O2 | sing | 1.43Å | 1.36Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| N2 | C | sing | 1.46Å | 1.49Å | |
| C2A | H2A1 | sing | 1.09Å | 1.12Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| O2 | P1 | sing | 1.61Å | 1.52Å | |
| C | CA2 | sing | 1.53Å | 1.56Å | |
| C | CA1 | sing | 1.53Å | 1.60Å | |
| C | P2 | sing | 1.82Å | 1.68Å | |
| P1 | O3 | doub | 1.48Å | 1.45Å | |
| P1 | O5 | sing | 1.61Å | 1.45Å | |
| P1 | O4 | sing | 1.61Å | 1.43Å | |
| CA2 | CA3 | sing | 1.53Å | 1.53Å | |
| CA2 | HA21 | sing | 1.09Å | 1.11Å | |
| CA2 | HA22 | sing | 1.09Å | 1.11Å | |
| CA1 | HA11 | sing | 1.09Å | 1.11Å | |
| CA1 | HA12 | sing | 1.09Å | 1.11Å | |
| CA1 | HA13 | sing | 1.09Å | 1.12Å | |
| P2 | O8 | sing | 1.61Å | 1.48Å | |
| P2 | O6 | sing | 1.61Å | 1.47Å | |
| P2 | O7 | doub | 1.48Å | 1.50Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| CA3 | HA31 | sing | 1.09Å | 1.11Å | |
| CA3 | HA32 | sing | 1.09Å | 1.11Å | |
| CA3 | HA33 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 118.0° | 118.1° |
| C3 | C4 | C4A | 123.3° | 120.9° |
| C4 | C3 | C2 | 118.6° | 118.8° |
| C4 | C3 | O1 | 121.5° | 120.6° |
| C5 | C4 | C4A | 118.7° | 121.0° |
| C4 | C5 | C6 | 120.7° | 119.1° |
| C4 | C5 | C5A | 116.9° | 120.4° |
| C4 | C4A | N2 | 114.4° | 120.0° |
| C4 | C4A | H4AC | 130.5° | 119.9° |
| C2 | C3 | O1 | 119.9° | 120.6° |
| C3 | C2 | N1 | 120.2° | 120.8° |
| C3 | C2 | C2A | 120.6° | 119.6° |
| C3 | O1 | HO1 | 121.5° | 106.8° |
| C6 | C5 | C5A | 122.4° | 120.5° |
| C5 | C6 | N1 | 119.0° | 121.1° |
| C5 | C6 | HC6 | 121.2° | 119.5° |
| C5 | C5A | O2 | 125.2° | 109.4° |
| C5 | C5A | H5A1 | 106.7° | 109.5° |
| C5 | C5A | H5A2 | 106.7° | 109.4° |
| N2 | C4A | H4AC | 115.1° | 120.0° |
| C4A | N2 | C | 126.4° | 120.0° |
| N1 | C2 | C2A | 119.2° | 119.6° |
| C2 | N1 | C6 | 123.4° | 122.2° |
| C2 | C2A | H2A1 | 108.2° | 109.5° |
| C2 | C2A | H2A2 | 120.6° | 109.5° |
| C2 | C2A | H2A3 | 108.2° | 109.5° |
| N1 | C6 | HC6 | 119.8° | 119.5° |
| O2 | C5A | H5A1 | 106.7° | 109.5° |
| O2 | C5A | H5A2 | 106.7° | 109.5° |
| C5A | O2 | P1 | 123.5° | 106.8° |
| H5A1 | C5A | H5A2 | 102.9° | 109.5° |
| N2 | C | CA2 | 104.6° | 109.5° |
| N2 | C | CA1 | 116.0° | 109.5° |
| N2 | C | P2 | 108.8° | 109.5° |
| H2A1 | C2A | H2A2 | 108.2° | 109.4° |
| H2A1 | C2A | H2A3 | 101.7° | 109.5° |
| H2A2 | C2A | H2A3 | 108.2° | 109.4° |
| O2 | P1 | O3 | 108.1° | 109.5° |
| O2 | P1 | O5 | 107.7° | 109.4° |
| O2 | P1 | O4 | 110.8° | 109.5° |
| CA2 | C | CA1 | 103.1° | 109.4° |
| CA2 | C | P2 | 111.0° | 109.5° |
| C | CA2 | CA3 | 112.0° | 109.4° |
| C | CA2 | HA21 | 111.3° | 109.5° |
| C | CA2 | HA22 | 111.3° | 109.5° |
| CA1 | C | P2 | 112.9° | 109.5° |
| C | CA1 | HA11 | 109.8° | 109.5° |
| C | CA1 | HA12 | 116.0° | 109.5° |
| C | CA1 | HA13 | 109.8° | 109.4° |
| C | P2 | O8 | 108.3° | 109.5° |
| C | P2 | O6 | 111.1° | 109.5° |
| C | P2 | O7 | 111.5° | 109.5° |
| O3 | P1 | O5 | 111.6° | 109.5° |
| O3 | P1 | O4 | 104.8° | 109.5° |
| O5 | P1 | O4 | 113.7° | 109.5° |
| P1 | O5 | HO5 | 107.7° | 106.8° |
| P1 | O4 | HO4 | 110.8° | 106.8° |
| CA3 | CA2 | HA21 | 111.3° | 109.5° |
| CA3 | CA2 | HA22 | 111.3° | 109.5° |
| CA2 | CA3 | HA31 | 111.3° | 109.5° |
| CA2 | CA3 | HA32 | 112.0° | 109.4° |
| CA2 | CA3 | HA33 | 111.3° | 109.5° |
| HA21 | CA2 | HA22 | 99.1° | 109.5° |
| HA11 | CA1 | HA12 | 109.8° | 109.5° |
| HA11 | CA1 | HA13 | 100.4° | 109.5° |
| HA12 | CA1 | HA13 | 109.8° | 109.5° |
| O8 | P2 | O6 | 107.7° | 109.5° |
| O8 | P2 | O7 | 109.0° | 109.5° |
| P2 | O8 | HO8 | 108.3° | 106.8° |
| O6 | P2 | O7 | 109.1° | 109.4° |
| P2 | O6 | HO6 | 111.2° | 106.9° |
| HA31 | CA3 | HA32 | 111.3° | 109.5° |
| HA31 | CA3 | HA33 | 99.1° | 109.5° |
| HA32 | CA3 | HA33 | 111.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | C4A | 179.1° | 179.8° |
| C4 | C3 | C2 | O1 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.5° |
| C3 | C4 | C5 | C5A | 178.4° | 180.0° |
| C3 | C4 | C4A | N2 | 5.8° | 0.0° |
| C3 | C4 | C4A | H4AC | 174.2° | 180.0° |
| C4 | C3 | C2 | N1 | 0.9° | 0.0° |
| C4 | C3 | C2 | C2A | 179.1° | 180.0° |
| C4 | C3 | O1 | HO1 | 180.0° | 90.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.2° |
| C5 | C4 | C3 | O1 | 179.6° | 179.8° |
| C4 | C5 | C6 | C5A | 179.9° | 179.5° |
| C5 | C4 | C4A | N2 | 173.2° | 179.7° |
| C5 | C4 | C4A | H4AC | 6.8° | 0.2° |
| C4 | C5 | C6 | N1 | 1.3° | 0.5° |
| C4 | C5 | C6 | HC6 | 178.7° | 179.7° |
| C4 | C5 | C5A | O2 | 85.9° | 179.5° |
| C4 | C5 | C5A | H5A1 | 39.4° | 60.5° |
| C4 | C5 | C5A | H5A2 | 148.8° | 59.5° |
| C4A | C4 | C3 | C2 | 178.4° | 180.0° |
| C4A | C4 | C3 | O1 | 1.4° | 0.0° |
| C4A | C4 | C5 | C6 | 177.3° | 179.8° |
| C4A | C4 | C5 | C5A | 2.5° | 0.2° |
| C4 | C4A | N2 | H4AC | 180.0° | 179.9° |
| C4 | C4A | N2 | C | 178.6° | 180.0° |
| C3 | C2 | N1 | C2A | 178.3° | 180.0° |
| C3 | C2 | N1 | C6 | 1.5° | 0.0° |
| C2 | C3 | O1 | HO1 | 0.2° | 90.0° |
| C3 | C2 | C2A | H2A1 | 54.7° | 90.0° |
| C3 | C2 | C2A | H2A2 | 180.0° | 150.0° |
| C3 | C2 | C2A | H2A3 | 54.7° | 30.0° |
| O1 | C3 | C2 | N1 | 178.9° | 180.0° |
| O1 | C3 | C2 | C2A | 0.6° | 0.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.2° |
| C5 | C6 | N1 | HC6 | 180.0° | 179.8° |
| C6 | C5 | C5A | O2 | 94.2° | 0.0° |
| C6 | C5 | C5A | H5A1 | 140.5° | 120.0° |
| C6 | C5 | C5A | H5A2 | 31.1° | 120.0° |
| C5A | C5 | C6 | N1 | 178.9° | 180.0° |
| C5A | C5 | C6 | HC6 | 1.1° | 0.2° |
| C5 | C5A | O2 | H5A1 | 125.3° | 120.0° |
| C5 | C5A | O2 | H5A2 | 125.3° | 119.9° |
| C5 | C5A | H5A1 | H5A2 | 112.1° | 120.0° |
| C5 | C5A | O2 | P1 | 168.2° | 180.0° |
| C4A | N2 | C | CA2 | 101.3° | 60.0° |
| C4A | N2 | C | CA1 | 11.5° | 60.0° |
| C4A | N2 | C | P2 | 140.0° | 180.0° |
| H4AC | C4A | N2 | C | 1.4° | 0.0° |
| C2 | N1 | C6 | HC6 | 179.6° | 180.0° |
| N1 | C2 | C2A | H2A1 | 123.5° | 90.0° |
| N1 | C2 | C2A | H2A2 | 1.7° | 30.0° |
| N1 | C2 | C2A | H2A3 | 127.0° | 150.0° |
| C2A | C2 | N1 | C6 | 179.7° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 132.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 113.8° | 120.1° |
| C2 | C2A | H2A2 | H2A3 | 125.3° | 120.0° |
| O2 | C5A | H5A1 | H5A2 | 112.1° | 120.1° |
| C5A | O2 | P1 | O3 | 177.4° | 54.9° |
| C5A | O2 | P1 | O5 | 56.7° | 65.0° |
| C5A | O2 | P1 | O4 | 68.2° | 175.0° |
| H5A1 | C5A | O2 | P1 | 42.9° | 60.0° |
| H5A2 | C5A | O2 | P1 | 66.5° | 60.1° |
| N2 | C | CA2 | CA1 | 121.7° | 120.0° |
| N2 | C | CA2 | P2 | 117.2° | 120.0° |
| N2 | C | CA1 | P2 | 126.5° | 120.0° |
| N2 | C | CA2 | CA3 | 57.5° | 65.0° |
| N2 | C | CA2 | HA21 | 67.8° | 55.0° |
| N2 | C | CA2 | HA22 | 177.3° | 175.0° |
| N2 | C | CA1 | HA11 | 54.8° | 180.0° |
| N2 | C | CA1 | HA12 | 180.0° | 60.0° |
| N2 | C | CA1 | HA13 | 54.7° | 60.0° |
| N2 | C | P2 | O8 | 79.0° | 70.0° |
| N2 | C | P2 | O6 | 162.9° | 170.0° |
| N2 | C | P2 | O7 | 40.8° | 50.0° |
| H2A1 | C2A | H2A2 | H2A3 | 109.5° | 120.0° |
| O2 | P1 | O3 | O5 | 118.2° | 120.0° |
| O2 | P1 | O3 | O4 | 118.3° | 120.0° |
| O2 | P1 | O5 | O4 | 123.2° | 120.0° |
| O2 | P1 | O5 | HO5 | 180.0° | 60.0° |
| O2 | P1 | O4 | HO4 | 180.0° | 179.9° |
| CA2 | C | CA1 | P2 | 119.8° | 120.0° |
| C | CA2 | CA3 | HA21 | 125.3° | 120.0° |
| C | CA2 | CA3 | HA22 | 125.3° | 120.0° |
| C | CA2 | HA21 | HA22 | 117.2° | 120.0° |
| CA2 | C | CA1 | HA11 | 58.9° | 60.0° |
| CA2 | C | CA1 | HA12 | 66.3° | 180.0° |
| CA2 | C | CA1 | HA13 | 168.4° | 60.0° |
| CA2 | C | P2 | O8 | 166.4° | 170.0° |
| CA2 | C | P2 | O6 | 48.3° | 50.0° |
| CA2 | C | P2 | O7 | 73.8° | 70.0° |
| C | CA2 | CA3 | HA31 | 54.7° | 60.0° |
| C | CA2 | CA3 | HA32 | 180.0° | 180.0° |
| C | CA2 | CA3 | HA33 | 54.7° | 60.0° |
| CA1 | C | CA2 | CA3 | 179.2° | 175.0° |
| CA1 | C | CA2 | HA21 | 53.9° | 65.0° |
| CA1 | C | CA2 | HA22 | 55.5° | 55.0° |
| C | CA1 | HA11 | HA12 | 128.7° | 120.0° |
| C | CA1 | HA11 | HA13 | 115.6° | 120.0° |
| C | CA1 | HA12 | HA13 | 125.3° | 120.0° |
| CA1 | C | P2 | O8 | 51.2° | 50.0° |
| CA1 | C | P2 | O6 | 66.9° | 70.0° |
| CA1 | C | P2 | O7 | 171.1° | 170.0° |
| P2 | C | CA2 | CA3 | 59.7° | 55.0° |
| P2 | C | CA2 | HA21 | 175.0° | 175.0° |
| P2 | C | CA2 | HA22 | 65.6° | 65.0° |
| P2 | C | CA1 | HA11 | 178.7° | 60.0° |
| P2 | C | CA1 | HA12 | 53.5° | 60.0° |
| P2 | C | CA1 | HA13 | 71.8° | 180.0° |
| C | P2 | O8 | O6 | 120.3° | 120.0° |
| C | P2 | O8 | O7 | 121.4° | 120.0° |
| C | P2 | O6 | O7 | 123.4° | 120.0° |
| C | P2 | O8 | HO8 | 180.0° | 60.1° |
| C | P2 | O6 | HO6 | 180.0° | 180.0° |
| O3 | P1 | O5 | O4 | 118.3° | 120.0° |
| O3 | P1 | O5 | HO5 | 61.5° | 180.0° |
| O3 | P1 | O4 | HO4 | 63.6° | 60.0° |
| O5 | P1 | O4 | HO4 | 58.5° | 60.0° |
| O4 | P1 | O5 | HO5 | 56.8° | 60.0° |
| CA3 | CA2 | HA21 | HA22 | 117.2° | 120.0° |
| CA2 | CA3 | HA31 | HA32 | 125.7° | 119.9° |
| CA2 | CA3 | HA31 | HA33 | 117.2° | 120.0° |
| CA2 | CA3 | HA32 | HA33 | 125.3° | 120.0° |
| HA21 | CA2 | CA3 | HA31 | 180.0° | 180.0° |
| HA21 | CA2 | CA3 | HA32 | 54.7° | 60.0° |
| HA21 | CA2 | CA3 | HA33 | 70.5° | 60.0° |
| HA22 | CA2 | CA3 | HA31 | 70.5° | 60.0° |
| HA22 | CA2 | CA3 | HA32 | 54.7° | 60.0° |
| HA22 | CA2 | CA3 | HA33 | 180.0° | 180.0° |
| HA11 | CA1 | HA12 | HA13 | 109.5° | 120.0° |
| O8 | P2 | O6 | O7 | 118.2° | 120.0° |
| O8 | P2 | O6 | HO6 | 61.5° | 60.0° |
| O6 | P2 | O8 | HO8 | 59.7° | 60.0° |
| O7 | P2 | O8 | HO8 | 58.6° | 179.9° |
| O7 | P2 | O6 | HO6 | 56.6° | 60.0° |
| HA31 | CA3 | HA32 | HA33 | 109.5° | 120.0° |
