NCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.47Å | |
| P1 | O1 | sing | 1.61Å | 1.48Å | |
| P1 | O3 | sing | 1.61Å | 1.57Å | |
| P1 | O2 | sing | 1.61Å | 1.61Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | C4A | sing | 1.36Å | 1.60Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| N1 | C3 | sing | 1.47Å | 1.52Å | |
| N1 | C5 | sing | 1.47Å | 1.52Å | |
| N1 | C4 | sing | 1.47Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.11Å | |
| C1A | N1A | sing | 1.48Å | 1.44Å | |
| C1A | C2A | doub | 1.38Å | 1.37Å | Aromatic |
| C1A | C6A | sing | 1.38Å | 1.36Å | Aromatic |
| N1A | O1N | sing | 1.22Å | 1.40Å | |
| N1A | O2N | doub | 1.22Å | 1.40Å | |
| C2A | C3A | sing | 1.38Å | 1.38Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.10Å | |
| C3A | C4A | doub | 1.39Å | 1.38Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.10Å | |
| C4A | C5A | sing | 1.39Å | 1.37Å | Aromatic |
| C5A | C6A | doub | 1.38Å | 1.39Å | Aromatic |
| C5A | H5A | sing | 1.08Å | 1.10Å | |
| C6A | H6A | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O1 | 109.8° | 109.5° |
| O4 | P1 | O3 | 109.6° | 109.5° |
| O4 | P1 | O2 | 110.4° | 109.5° |
| O1 | P1 | O3 | 110.1° | 109.4° |
| O1 | P1 | O2 | 106.5° | 109.5° |
| P1 | O1 | HO1 | 109.8° | 106.8° |
| O3 | P1 | O2 | 110.3° | 109.5° |
| P1 | O3 | C4A | 115.3° | 106.8° |
| P1 | O2 | C1 | 112.5° | 106.8° |
| O3 | C4A | C3A | 120.3° | 120.1° |
| O3 | C4A | C5A | 122.0° | 120.0° |
| O2 | C1 | C2 | 110.8° | 109.5° |
| O2 | C1 | H11 | 111.7° | 109.5° |
| O2 | C1 | H12 | 111.7° | 109.5° |
| C2 | C1 | H11 | 111.7° | 109.5° |
| C2 | C1 | H12 | 111.7° | 109.5° |
| C1 | C2 | N1 | 106.7° | 109.5° |
| C1 | C2 | H21 | 113.2° | 109.4° |
| C1 | C2 | H22 | 113.3° | 109.5° |
| H11 | C1 | H12 | 98.7° | 109.4° |
| N1 | C2 | H21 | 113.2° | 109.5° |
| N1 | C2 | H22 | 113.2° | 109.5° |
| C2 | N1 | C3 | 110.4° | 109.5° |
| C2 | N1 | C5 | 109.6° | 109.4° |
| C2 | N1 | C4 | 113.0° | 109.5° |
| H21 | C2 | H22 | 97.2° | 109.5° |
| C3 | N1 | C5 | 111.9° | 109.5° |
| C3 | N1 | C4 | 99.4° | 109.5° |
| N1 | C3 | H31 | 110.5° | 109.4° |
| N1 | C3 | H32 | 111.9° | 109.4° |
| N1 | C3 | H33 | 111.9° | 109.4° |
| C5 | N1 | C4 | 112.3° | 109.5° |
| N1 | C5 | H51 | 109.6° | 109.4° |
| N1 | C5 | H52 | 112.2° | 109.4° |
| N1 | C5 | H53 | 112.2° | 109.5° |
| N1 | C4 | H41 | 113.0° | 109.5° |
| N1 | C4 | H42 | 110.9° | 109.5° |
| N1 | C4 | H43 | 110.9° | 109.5° |
| H31 | C3 | H32 | 111.8° | 109.5° |
| H31 | C3 | H33 | 111.8° | 109.5° |
| H32 | C3 | H33 | 98.6° | 109.5° |
| H51 | C5 | H52 | 112.2° | 109.5° |
| H51 | C5 | H53 | 112.1° | 109.5° |
| H52 | C5 | H53 | 98.3° | 109.5° |
| H41 | C4 | H42 | 110.9° | 109.5° |
| H41 | C4 | H43 | 110.9° | 109.4° |
| H42 | C4 | H43 | 99.5° | 109.5° |
| N1A | C1A | C2A | 121.0° | 120.0° |
| N1A | C1A | C6A | 119.4° | 119.9° |
| C1A | N1A | O1N | 119.3° | 120.0° |
| C1A | N1A | O2N | 115.7° | 120.0° |
| C2A | C1A | C6A | 119.7° | 120.1° |
| C1A | C2A | C3A | 119.7° | 120.1° |
| C1A | C2A | H2A | 119.8° | 120.0° |
| C1A | C6A | C5A | 120.7° | 120.1° |
| C1A | C6A | H6A | 118.7° | 119.9° |
| O1N | N1A | O2N | 125.0° | 120.0° |
| C3A | C2A | H2A | 120.5° | 120.0° |
| C2A | C3A | C4A | 121.6° | 120.0° |
| C2A | C3A | H3A | 119.0° | 120.0° |
| C4A | C3A | H3A | 119.4° | 120.0° |
| C3A | C4A | C5A | 117.6° | 119.9° |
| C4A | C5A | C6A | 120.7° | 119.9° |
| C4A | C5A | H5A | 119.2° | 120.1° |
| C6A | C5A | H5A | 120.1° | 120.0° |
| C5A | C6A | H6A | 120.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O1 | O3 | 120.9° | 120.0° |
| O4 | P1 | O1 | O2 | 119.5° | 120.0° |
| O4 | P1 | O3 | O2 | 121.8° | 120.0° |
| O4 | P1 | O1 | HO1 | 180.0° | 180.0° |
| O4 | P1 | O3 | C4A | 3.5° | 55.0° |
| O4 | P1 | O2 | C1 | 44.6° | 55.0° |
| O1 | P1 | O3 | O2 | 117.3° | 120.0° |
| O1 | P1 | O3 | C4A | 124.5° | 65.0° |
| O1 | P1 | O2 | C1 | 74.6° | 65.0° |
| O3 | P1 | O1 | HO1 | 59.2° | 60.0° |
| O3 | P1 | O2 | C1 | 165.9° | 175.0° |
| P1 | O3 | C4A | C3A | 131.1° | 90.0° |
| P1 | O3 | C4A | C5A | 51.0° | 90.3° |
| O2 | P1 | O1 | HO1 | 60.5° | 60.0° |
| O2 | P1 | O3 | C4A | 118.2° | 175.0° |
| P1 | O2 | C1 | C2 | 144.7° | 180.0° |
| P1 | O2 | C1 | H11 | 90.1° | 60.0° |
| P1 | O2 | C1 | H12 | 19.4° | 60.0° |
| O3 | C4A | C3A | C2A | 178.6° | 180.0° |
| O3 | C4A | C3A | C5A | 178.0° | 179.8° |
| O3 | C4A | C3A | H3A | 1.4° | 0.0° |
| O3 | C4A | C5A | C6A | 178.7° | 179.7° |
| O3 | C4A | C5A | H5A | 1.3° | 0.2° |
| O2 | C1 | C2 | H11 | 125.3° | 120.0° |
| O2 | C1 | C2 | H12 | 125.3° | 120.0° |
| O2 | C1 | H11 | H12 | 117.6° | 120.0° |
| O2 | C1 | C2 | N1 | 154.9° | 67.7° |
| O2 | C1 | C2 | H21 | 79.9° | 52.4° |
| O2 | C1 | C2 | H22 | 29.7° | 172.3° |
| C2 | C1 | H11 | H12 | 117.6° | 120.0° |
| C1 | C2 | N1 | H21 | 125.2° | 120.0° |
| C1 | C2 | N1 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 119.2° | 120.0° |
| C1 | C2 | N1 | C3 | 69.6° | 55.2° |
| C1 | C2 | N1 | C5 | 54.2° | 64.7° |
| C1 | C2 | N1 | C4 | 179.9° | 175.3° |
| H11 | C1 | C2 | N1 | 29.6° | 172.3° |
| H11 | C1 | C2 | H21 | 154.9° | 67.6° |
| H11 | C1 | C2 | H22 | 95.6° | 52.3° |
| H12 | C1 | C2 | N1 | 79.8° | 52.4° |
| H12 | C1 | C2 | H21 | 45.4° | 172.4° |
| H12 | C1 | C2 | H22 | 154.9° | 67.6° |
| N1 | C2 | H21 | H22 | 119.1° | 120.0° |
| C2 | N1 | C3 | C5 | 122.4° | 120.0° |
| C2 | N1 | C3 | C4 | 118.9° | 120.0° |
| C2 | N1 | C5 | C4 | 126.4° | 120.0° |
| C2 | N1 | C3 | H31 | 180.0° | 60.0° |
| C2 | N1 | C3 | H32 | 54.8° | 60.0° |
| C2 | N1 | C3 | H33 | 54.8° | 180.0° |
| C2 | N1 | C5 | H51 | 180.0° | 170.0° |
| C2 | N1 | C5 | H52 | 54.8° | 50.0° |
| C2 | N1 | C5 | H53 | 54.8° | 70.0° |
| C2 | N1 | C4 | H41 | 180.0° | 60.1° |
| C2 | N1 | C4 | H42 | 54.8° | 60.0° |
| C2 | N1 | C4 | H43 | 54.8° | 180.0° |
| H21 | C2 | N1 | C3 | 55.6° | 175.3° |
| H21 | C2 | N1 | C5 | 179.4° | 55.3° |
| H21 | C2 | N1 | C4 | 54.6° | 64.7° |
| H22 | C2 | N1 | C3 | 165.1° | 64.7° |
| H22 | C2 | N1 | C5 | 71.1° | 175.3° |
| H22 | C2 | N1 | C4 | 54.8° | 55.3° |
| C3 | N1 | C5 | C4 | 110.8° | 120.0° |
| N1 | C3 | H31 | H32 | 125.3° | 120.0° |
| N1 | C3 | H31 | H33 | 125.3° | 119.9° |
| N1 | C3 | H32 | H33 | 117.9° | 120.0° |
| C3 | N1 | C5 | H51 | 57.1° | 70.0° |
| C3 | N1 | C5 | H52 | 177.6° | 170.0° |
| C3 | N1 | C5 | H53 | 68.1° | 50.0° |
| C3 | N1 | C4 | H41 | 63.0° | 60.0° |
| C3 | N1 | C4 | H42 | 62.2° | 180.0° |
| C3 | N1 | C4 | H43 | 171.8° | 60.0° |
| C5 | N1 | C3 | H31 | 57.6° | 60.0° |
| C5 | N1 | C3 | H32 | 67.6° | 180.0° |
| C5 | N1 | C3 | H33 | 177.2° | 60.0° |
| N1 | C5 | H51 | H52 | 125.3° | 119.9° |
| N1 | C5 | H51 | H53 | 125.2° | 120.0° |
| N1 | C5 | H52 | H53 | 118.1° | 120.0° |
| C5 | N1 | C4 | H41 | 55.5° | 180.0° |
| C5 | N1 | C4 | H42 | 179.3° | 60.0° |
| C5 | N1 | C4 | H43 | 69.8° | 60.0° |
| C4 | N1 | C3 | H31 | 61.1° | 180.0° |
| C4 | N1 | C3 | H32 | 173.7° | 60.0° |
| C4 | N1 | C3 | H33 | 64.2° | 60.0° |
| C4 | N1 | C5 | H51 | 53.6° | 50.0° |
| C4 | N1 | C5 | H52 | 71.6° | 70.0° |
| C4 | N1 | C5 | H53 | 178.8° | 170.0° |
| N1 | C4 | H41 | H42 | 125.2° | 120.0° |
| N1 | C4 | H41 | H43 | 125.3° | 120.0° |
| N1 | C4 | H42 | H43 | 116.8° | 120.0° |
| H31 | C3 | H32 | H33 | 117.7° | 120.1° |
| H51 | C5 | H52 | H53 | 118.1° | 120.1° |
| H41 | C4 | H42 | H43 | 116.8° | 120.0° |
| N1A | C1A | C2A | C6A | 179.7° | 179.9° |
| C1A | N1A | O1N | O2N | 179.6° | 179.9° |
| N1A | C1A | C2A | C3A | 179.9° | 179.9° |
| N1A | C1A | C2A | H2A | 0.1° | 0.0° |
| N1A | C1A | C6A | C5A | 179.8° | 179.8° |
| N1A | C1A | C6A | H6A | 0.2° | 0.1° |
| C2A | C1A | N1A | O1N | 0.0° | 0.1° |
| C2A | C1A | N1A | O2N | 179.6° | 180.0° |
| C1A | C2A | C3A | H2A | 180.0° | 179.9° |
| C1A | C2A | C3A | C4A | 0.1° | 0.0° |
| C1A | C2A | C3A | H3A | 179.9° | 180.0° |
| C2A | C1A | C6A | C5A | 0.1° | 0.3° |
| C2A | C1A | C6A | H6A | 179.9° | 180.0° |
| C6A | C1A | N1A | O1N | 179.7° | 180.0° |
| C6A | C1A | N1A | O2N | 0.1° | 0.1° |
| C6A | C1A | C2A | C3A | 0.2° | 0.0° |
| C6A | C1A | C2A | H2A | 179.8° | 179.9° |
| C1A | C6A | C5A | C4A | 0.4° | 0.5° |
| C1A | C6A | C5A | H6A | 180.0° | 179.7° |
| C1A | C6A | C5A | H5A | 179.7° | 180.0° |
| C2A | C3A | C4A | H3A | 179.9° | 180.0° |
| C2A | C3A | C4A | C5A | 0.6° | 0.2° |
| H2A | C2A | C3A | C4A | 179.8° | 180.0° |
| H2A | C2A | C3A | H3A | 0.1° | 0.0° |
| C3A | C4A | C5A | C6A | 0.7° | 0.5° |
| C3A | C4A | C5A | H5A | 179.3° | 180.0° |
| H3A | C3A | C4A | C5A | 179.5° | 179.8° |
| C4A | C5A | C6A | H5A | 180.0° | 179.5° |
| C4A | C5A | C6A | H6A | 179.6° | 179.7° |
| H5A | C5A | C6A | H6A | 0.4° | 0.2° |
