KPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2A | C2 | sing | 1.51Å | 1.48Å | |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C4 | C4A | sing | 1.51Å | 1.50Å | |
| O4P | C5A | sing | 1.43Å | 1.42Å | |
| O4P | P | sing | 1.61Å | 1.64Å | |
| O3P | P | doub | 1.48Å | 1.48Å | |
| P | O1P | sing | 1.61Å | 1.53Å | |
| P | O2P | sing | 1.61Å | 1.50Å | |
| C4A | N | sing | 1.47Å | 1.44Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| OG | CC | sing | 1.43Å | 1.38Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| O | C | doub | 1.21Å | 1.29Å | |
| CC | CB | sing | 1.53Å | 1.51Å | |
| C | OXT | sing | 1.34Å | 1.29Å | |
| O1P | H1 | sing | 0.97Å | 0.95Å | |
| O2P | H2 | sing | 0.97Å | 0.95Å | |
| C5A | H3 | sing | 1.09Å | 1.10Å | |
| C5A | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| C2A | H7 | sing | 1.09Å | 1.10Å | |
| C2A | H8 | sing | 1.09Å | 1.10Å | |
| C2A | H9 | sing | 1.09Å | 1.10Å | |
| C4A | H10 | sing | 1.09Å | 1.10Å | |
| C4A | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| CA | H14 | sing | 1.09Å | 1.10Å | |
| OXT | H15 | sing | 0.97Å | 0.95Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| CB | H17 | sing | 1.09Å | 1.10Å | |
| CC | H18 | sing | 1.09Å | 1.10Å | |
| CC | H19 | sing | 1.09Å | 1.10Å | |
| OG | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C2 | N1 | 122.5° | 119.6° |
| C2A | C2 | C3 | 119.6° | 119.7° |
| C2 | C2A | H7 | 109.5° | 109.5° |
| C2 | C2A | H8 | 109.4° | 109.5° |
| C2 | C2A | H9 | 109.5° | 109.5° |
| C2 | N1 | C6 | 124.3° | 121.8° |
| N1 | C2 | C3 | 117.7° | 120.7° |
| N1 | C6 | C5 | 124.0° | 120.9° |
| N1 | C6 | H5 | 118.0° | 119.6° |
| C2 | C3 | O3 | 121.5° | 120.5° |
| C2 | C3 | C4 | 117.3° | 119.1° |
| C6 | C5 | C4 | 117.4° | 119.2° |
| C6 | C5 | C5A | 119.6° | 120.4° |
| C5 | C6 | H5 | 118.0° | 119.6° |
| O3 | C3 | C4 | 121.0° | 120.5° |
| C3 | O3 | H6 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.0° | 118.4° |
| C3 | C4 | C4A | 124.1° | 120.8° |
| C4 | C5 | C5A | 123.0° | 120.4° |
| C5 | C4 | C4A | 116.6° | 120.8° |
| C5 | C5A | O4P | 108.0° | 109.5° |
| C5 | C5A | H3 | 109.8° | 109.5° |
| C5 | C5A | H4 | 109.8° | 109.5° |
| C4 | C4A | N | 114.4° | 109.4° |
| C4 | C4A | H10 | 108.2° | 109.4° |
| C4 | C4A | H11 | 108.2° | 109.5° |
| C5A | O4P | P | 119.9° | 123.0° |
| O4P | C5A | H3 | 109.8° | 109.4° |
| O4P | C5A | H4 | 109.8° | 109.5° |
| O4P | P | O3P | 104.5° | 109.5° |
| O4P | P | O1P | 103.6° | 109.5° |
| O4P | P | O2P | 110.9° | 109.4° |
| O3P | P | O1P | 113.0° | 109.6° |
| O3P | P | O2P | 112.4° | 109.5° |
| O1P | P | O2P | 111.8° | 109.5° |
| P | O1P | H1 | 109.5° | 114.0° |
| P | O2P | H2 | 109.5° | 114.0° |
| C4A | N | CA | 118.6° | 110.9° |
| N | C4A | H10 | 108.2° | 109.5° |
| N | C4A | H11 | 108.2° | 109.5° |
| C4A | N | H12 | 107.1° | 111.0° |
| N | CA | C | 107.3° | 109.5° |
| N | CA | CB | 117.7° | 109.4° |
| CA | N | H12 | 107.1° | 111.0° |
| N | CA | H14 | 107.8° | 109.5° |
| OG | CC | CB | 113.9° | 109.5° |
| OG | CC | H18 | 108.4° | 109.5° |
| OG | CC | H19 | 108.3° | 109.5° |
| CC | OG | H20 | 109.5° | 114.0° |
| C | CA | CB | 109.1° | 109.5° |
| CA | C | O | 121.8° | 120.0° |
| CA | C | OXT | 114.7° | 120.0° |
| C | CA | H14 | 107.4° | 109.5° |
| CA | CB | CC | 114.7° | 109.5° |
| CB | CA | H14 | 107.1° | 109.5° |
| CA | CB | H16 | 108.2° | 109.5° |
| CA | CB | H17 | 108.2° | 109.5° |
| O | C | OXT | 123.5° | 120.0° |
| CC | CB | H16 | 108.2° | 109.5° |
| CC | CB | H17 | 108.1° | 109.5° |
| CB | CC | H18 | 108.3° | 109.5° |
| CB | CC | H19 | 108.4° | 109.4° |
| C | OXT | H15 | 109.5° | 117.0° |
| H3 | C5A | H4 | 109.5° | 109.5° |
| H7 | C2A | H8 | 109.5° | 109.4° |
| H7 | C2A | H9 | 109.4° | 109.5° |
| H8 | C2A | H9 | 109.5° | 109.5° |
| H10 | C4A | H11 | 109.5° | 109.6° |
| H16 | CB | H17 | 109.5° | 109.5° |
| H18 | CC | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C2 | N1 | C3 | 175.2° | 179.7° |
| C2A | C2 | N1 | C6 | 179.2° | 180.0° |
| C2A | C2 | C3 | O3 | 3.3° | 0.3° |
| C2A | C2 | C3 | C4 | 178.6° | 179.8° |
| C2 | C2A | H7 | H8 | 120.0° | 119.9° |
| C2 | C2A | H7 | H9 | 120.0° | 120.1° |
| C2 | C2A | H8 | H9 | 120.0° | 120.1° |
| C2 | N1 | C6 | C5 | 4.1° | 0.0° |
| N1 | C2 | C3 | O3 | 178.6° | 180.0° |
| N1 | C2 | C3 | C4 | 6.0° | 0.5° |
| C2 | N1 | C6 | H5 | 175.9° | 180.0° |
| N1 | C2 | C2A | H7 | 0.0° | 90.1° |
| N1 | C2 | C2A | H8 | 120.0° | 150.0° |
| N1 | C2 | C2A | H9 | 120.0° | 30.0° |
| C6 | N1 | C2 | C3 | 5.6° | 0.3° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 2.8° | 0.0° |
| N1 | C6 | C5 | C5A | 179.0° | 179.8° |
| C2 | C3 | O3 | C4 | 175.2° | 179.5° |
| C2 | C3 | C4 | C5 | 5.2° | 0.5° |
| C2 | C3 | C4 | C4A | 178.2° | 179.4° |
| C2 | C3 | O3 | H6 | 180.0° | 90.5° |
| C3 | C2 | C2A | H7 | 175.1° | 90.2° |
| C3 | C2 | C2A | H8 | 64.9° | 29.7° |
| C3 | C2 | C2A | H9 | 55.1° | 149.7° |
| C6 | C5 | C4 | C3 | 3.5° | 0.2° |
| C6 | C5 | C4 | C5A | 178.0° | 179.8° |
| C6 | C5 | C4 | C4A | 177.1° | 179.7° |
| C6 | C5 | C5A | O4P | 95.3° | 0.2° |
| C6 | C5 | C5A | H3 | 24.5° | 119.7° |
| C6 | C5 | C5A | H4 | 144.9° | 120.2° |
| O3 | C3 | C4 | C5 | 179.5° | 180.0° |
| O3 | C3 | C4 | C4A | 6.4° | 0.1° |
| C3 | C4 | C5 | C4A | 173.6° | 179.9° |
| C3 | C4 | C5 | C5A | 178.4° | 180.0° |
| C3 | C4 | C4A | N | 10.4° | 90.0° |
| C4 | C3 | O3 | H6 | 4.8° | 90.0° |
| C3 | C4 | C4A | H10 | 131.1° | 29.9° |
| C3 | C4 | C4A | H11 | 110.3° | 150.0° |
| C4 | C5 | C5A | O4P | 82.7° | 180.0° |
| C5 | C4 | C4A | N | 176.4° | 90.1° |
| C4 | C5 | C5A | H3 | 157.5° | 60.1° |
| C4 | C5 | C5A | H4 | 37.1° | 59.9° |
| C4 | C5 | C6 | H5 | 177.2° | 180.0° |
| C5 | C4 | C4A | H10 | 55.6° | 150.0° |
| C5 | C4 | C4A | H11 | 62.9° | 29.9° |
| C5A | C5 | C4 | C4A | 4.8° | 0.1° |
| C5 | C5A | O4P | H3 | 119.8° | 120.0° |
| C5 | C5A | O4P | H4 | 119.8° | 120.1° |
| C5 | C5A | O4P | P | 144.4° | 180.0° |
| C5 | C5A | H3 | H4 | 120.7° | 120.1° |
| C5A | C5 | C6 | H5 | 1.0° | 0.2° |
| C4 | C4A | N | H10 | 120.7° | 119.9° |
| C4 | C4A | N | H11 | 120.7° | 120.0° |
| C4 | C4A | N | CA | 171.8° | 179.9° |
| C4 | C4A | H10 | H11 | 117.7° | 120.1° |
| C4 | C4A | N | H12 | 50.5° | 56.1° |
| C5A | O4P | P | O3P | 173.4° | 54.9° |
| C5A | O4P | P | O1P | 54.9° | 175.0° |
| C5A | O4P | P | O2P | 65.2° | 65.0° |
| O4P | C5A | H3 | H4 | 120.7° | 120.0° |
| O4P | P | O3P | O1P | 111.9° | 120.0° |
| O4P | P | O3P | O2P | 120.3° | 119.9° |
| O4P | P | O1P | O2P | 119.5° | 119.9° |
| O4P | P | O1P | H1 | 112.5° | 180.0° |
| O4P | P | O2P | H2 | 116.5° | 60.0° |
| P | O4P | C5A | H3 | 95.8° | 60.1° |
| P | O4P | C5A | H4 | 24.6° | 59.9° |
| O3P | P | O1P | O2P | 128.1° | 120.0° |
| O3P | P | O1P | H1 | 0.0° | 60.0° |
| O3P | P | O2P | H2 | 0.0° | 179.9° |
| O1P | P | O2P | H2 | 128.4° | 60.0° |
| O2P | P | O1P | H1 | 128.1° | 60.1° |
| C4A | N | CA | H12 | 121.3° | 124.0° |
| C4A | N | CA | C | 103.3° | 85.0° |
| C4A | N | CA | CB | 20.2° | 155.0° |
| N | C4A | H10 | H11 | 117.7° | 120.0° |
| C4A | N | CA | H14 | 141.3° | 35.0° |
| N | CA | C | CB | 128.6° | 120.0° |
| N | CA | C | H14 | 115.6° | 120.0° |
| N | CA | CB | H14 | 121.5° | 120.0° |
| N | CA | C | O | 22.3° | 0.0° |
| N | CA | CB | CC | 84.2° | 65.0° |
| N | CA | C | OXT | 159.1° | 180.0° |
| CA | N | C4A | H10 | 67.5° | 60.0° |
| CA | N | C4A | H11 | 51.1° | 60.1° |
| N | CA | CB | H16 | 36.5° | 55.0° |
| N | CA | CB | H17 | 155.0° | 175.0° |
| OG | CC | CB | CA | 59.6° | 180.0° |
| OG | CC | CB | H18 | 120.7° | 120.0° |
| OG | CC | CB | H19 | 120.6° | 120.0° |
| OG | CC | CB | H16 | 61.2° | 60.0° |
| OG | CC | CB | H17 | 179.7° | 60.0° |
| OG | CC | H18 | H19 | 117.9° | 120.1° |
| C | CA | CB | H14 | 115.9° | 120.0° |
| CA | C | O | OXT | 178.5° | 180.0° |
| C | CA | CB | CC | 153.2° | 175.0° |
| C | CA | N | H12 | 18.0° | 151.0° |
| CA | C | OXT | H15 | 178.6° | 180.0° |
| C | CA | CB | H16 | 86.0° | 65.0° |
| C | CA | CB | H17 | 32.5° | 55.0° |
| CB | CA | C | O | 106.3° | 120.0° |
| CA | CB | CC | H16 | 120.7° | 120.0° |
| CA | CB | CC | H17 | 120.8° | 120.0° |
| CB | CA | C | OXT | 72.3° | 60.0° |
| CB | CA | N | H12 | 141.5° | 31.0° |
| CA | CB | H16 | H17 | 117.7° | 120.0° |
| CA | CB | CC | H18 | 61.1° | 60.0° |
| CA | CB | CC | H19 | 179.8° | 60.0° |
| O | C | CA | H14 | 137.9° | 120.0° |
| O | C | OXT | H15 | 0.0° | 0.0° |
| CC | CB | CA | H14 | 37.3° | 55.0° |
| CC | CB | H16 | H17 | 117.6° | 120.0° |
| CB | CC | H18 | H19 | 118.0° | 119.9° |
| CB | CC | OG | H20 | 180.0° | 179.9° |
| OXT | C | CA | H14 | 43.4° | 60.0° |
| H7 | C2A | H8 | H9 | 120.0° | 120.0° |
| H10 | C4A | N | H12 | 171.3° | 176.0° |
| H11 | C4A | N | H12 | 70.2° | 63.9° |
| H12 | N | CA | H14 | 97.4° | 88.9° |
| H14 | CA | CB | H16 | 158.0° | 175.0° |
| H14 | CA | CB | H17 | 83.5° | 65.0° |
| H16 | CB | CC | H18 | 178.1° | 180.0° |
| H16 | CB | CC | H19 | 59.5° | 60.0° |
| H17 | CB | CC | H18 | 59.7° | 60.0° |
| H17 | CB | CC | H19 | 59.0° | 180.0° |
| H18 | CC | OG | H20 | 59.3° | 60.1° |
| H19 | CC | OG | H20 | 59.3° | 60.0° |
