NPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.48Å | 1.44Å | |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| N1 | O1N | sing | 1.22Å | 1.41Å | |
| N1 | O2N | doub | 1.22Å | 1.41Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.07Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.07Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | O3P | sing | 1.36Å | 1.41Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.07Å | |
| C6 | H6 | sing | 1.08Å | 1.07Å | |
| O3P | P | sing | 1.61Å | 1.53Å | |
| P | O1P | doub | 1.55Å | 1.43Å | |
| P | O2P | sing | 1.55Å | 1.43Å | |
| P | C7 | sing | 1.82Å | 1.80Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.08Å | |
| C7 | H72 | sing | 1.09Å | 1.08Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.08Å | |
| C8 | H82 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.08Å | |
| C10 | H102 | sing | 1.09Å | 1.08Å | |
| C11 | O1 | doub | 1.21Å | 1.19Å | |
| C11 | O2 | sing | 1.34Å | 1.35Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 120.1° | 120.0° |
| N1 | C1 | C6 | 120.2° | 119.9° |
| C1 | N1 | O1N | 117.5° | 120.0° |
| C1 | N1 | O2N | 116.7° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.6° | 120.1° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| O1N | N1 | O2N | 125.8° | 120.0° |
| C3 | C2 | H2 | 119.6° | 119.9° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| C2 | C3 | H3 | 117.2° | 120.0° |
| C4 | C3 | H3 | 118.2° | 120.1° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C3 | C4 | O3P | 119.8° | 120.1° |
| C5 | C4 | O3P | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | O3P | P | 118.6° | 106.8° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C5 | C6 | H6 | 119.0° | 119.9° |
| O3P | P | O1P | 105.9° | 109.4° |
| O3P | P | O2P | 107.6° | 109.4° |
| O3P | P | C7 | 114.9° | 109.5° |
| O1P | P | O2P | 104.9° | 109.5° |
| O1P | P | C7 | 112.2° | 109.5° |
| O2P | P | C7 | 110.7° | 109.5° |
| P | C7 | C8 | 108.9° | 109.5° |
| P | C7 | H71 | 109.7° | 109.5° |
| P | C7 | H72 | 109.3° | 109.5° |
| C8 | C7 | H71 | 109.9° | 109.5° |
| C8 | C7 | H72 | 109.4° | 109.5° |
| C7 | C8 | C9 | 115.7° | 109.5° |
| C7 | C8 | H81 | 107.7° | 109.4° |
| C7 | C8 | H82 | 107.7° | 109.5° |
| H71 | C7 | H72 | 109.6° | 109.5° |
| C9 | C8 | H81 | 108.6° | 109.5° |
| C9 | C8 | H82 | 108.4° | 109.5° |
| C8 | C9 | C10 | 110.4° | 109.5° |
| C8 | C9 | H91 | 109.9° | 109.5° |
| C8 | C9 | H92 | 109.8° | 109.5° |
| H81 | C8 | H82 | 108.6° | 109.5° |
| C10 | C9 | H91 | 109.1° | 109.5° |
| C10 | C9 | H92 | 108.5° | 109.5° |
| C9 | C10 | C11 | 116.0° | 109.5° |
| C9 | C10 | H101 | 109.7° | 109.5° |
| C9 | C10 | H102 | 106.8° | 109.5° |
| H91 | C9 | H92 | 109.0° | 109.5° |
| C11 | C10 | H101 | 109.1° | 109.5° |
| C11 | C10 | H102 | 106.0° | 109.4° |
| C10 | C11 | O1 | 126.4° | 120.0° |
| C10 | C11 | O2 | 108.8° | 120.0° |
| H101 | C10 | H102 | 108.9° | 109.5° |
| O1 | C11 | O2 | 124.8° | 120.1° |
| C11 | O2 | HO2 | 108.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 179.5° | 179.9° |
| C1 | N1 | O1N | O2N | 179.5° | 179.9° |
| N1 | C1 | C2 | C3 | 179.6° | 179.9° |
| N1 | C1 | C2 | H2 | 3.5° | 0.1° |
| N1 | C1 | C6 | C5 | 179.7° | 179.8° |
| N1 | C1 | C6 | H6 | 15.1° | 0.0° |
| C2 | C1 | N1 | O1N | 0.2° | 0.1° |
| C2 | C1 | N1 | O2N | 179.4° | 180.0° |
| C1 | C2 | C3 | H2 | 176.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 155.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 165.4° | 179.9° |
| C6 | C1 | N1 | O1N | 179.7° | 180.0° |
| C6 | C1 | N1 | O2N | 0.1° | 0.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 176.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | H6 | 165.4° | 179.8° |
| C1 | C6 | C5 | H5 | 170.5° | 179.9° |
| C2 | C3 | C4 | H3 | 154.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | O3P | 176.5° | 180.0° |
| H2 | C2 | C3 | C4 | 175.9° | 180.0° |
| H2 | C2 | C3 | H3 | 21.1° | 0.0° |
| C3 | C4 | C5 | O3P | 177.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | H5 | 170.3° | 179.9° |
| C3 | C4 | O3P | P | 94.6° | 90.0° |
| H3 | C3 | C4 | C5 | 155.0° | 179.7° |
| H3 | C3 | C4 | O3P | 22.0° | 0.0° |
| C4 | C5 | C6 | H5 | 170.9° | 179.4° |
| C4 | C5 | C6 | H6 | 165.7° | 179.7° |
| C5 | C4 | O3P | P | 82.5° | 90.3° |
| O3P | C4 | C5 | C6 | 176.5° | 179.7° |
| O3P | C4 | C5 | H5 | 12.7° | 0.4° |
| C4 | O3P | P | O1P | 72.8° | 65.0° |
| C4 | O3P | P | O2P | 39.0° | 55.0° |
| C4 | O3P | P | C7 | 162.8° | 175.0° |
| H5 | C5 | C6 | H6 | 5.1° | 0.3° |
| O3P | P | O1P | O2P | 113.6° | 119.9° |
| O3P | P | O1P | C7 | 126.1° | 120.1° |
| O3P | P | O2P | C7 | 126.3° | 120.0° |
| O3P | P | C7 | C8 | 166.9° | 175.0° |
| O3P | P | C7 | H71 | 46.5° | 55.0° |
| O3P | P | C7 | H72 | 73.7° | 65.0° |
| O1P | P | O2P | C7 | 121.2° | 120.0° |
| O1P | P | C7 | C8 | 72.1° | 65.0° |
| O1P | P | C7 | H71 | 167.6° | 175.0° |
| O1P | P | C7 | H72 | 47.4° | 55.0° |
| O2P | P | C7 | C8 | 44.8° | 55.0° |
| O2P | P | C7 | H71 | 75.6° | 65.0° |
| O2P | P | C7 | H72 | 164.2° | 175.0° |
| P | C7 | C8 | H71 | 120.2° | 120.0° |
| P | C7 | C8 | H72 | 119.3° | 120.0° |
| P | C7 | H71 | H72 | 120.0° | 120.0° |
| P | C7 | C8 | C9 | 172.3° | 180.0° |
| P | C7 | C8 | H81 | 66.0° | 60.1° |
| P | C7 | C8 | H82 | 50.9° | 60.0° |
| C8 | C7 | H71 | H72 | 120.3° | 120.0° |
| C7 | C8 | C9 | H81 | 121.2° | 119.9° |
| C7 | C8 | C9 | H82 | 121.0° | 120.0° |
| C7 | C8 | H81 | H82 | 116.3° | 120.0° |
| C7 | C8 | C9 | C10 | 103.9° | 179.9° |
| C7 | C8 | C9 | H91 | 16.6° | 60.0° |
| C7 | C8 | C9 | H92 | 136.5° | 60.0° |
| H71 | C7 | C8 | C9 | 52.1° | 60.0° |
| H71 | C7 | C8 | H81 | 173.8° | 180.0° |
| H71 | C7 | C8 | H82 | 69.3° | 60.0° |
| H72 | C7 | C8 | C9 | 68.3° | 60.0° |
| H72 | C7 | C8 | H81 | 53.3° | 60.0° |
| H72 | C7 | C8 | H82 | 170.3° | 180.0° |
| C9 | C8 | H81 | H82 | 117.6° | 120.0° |
| C8 | C9 | C10 | H91 | 120.9° | 120.0° |
| C8 | C9 | C10 | H92 | 120.4° | 120.0° |
| C8 | C9 | H91 | H92 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 119.7° | 180.0° |
| C8 | C9 | C10 | H101 | 4.5° | 60.0° |
| C8 | C9 | C10 | H102 | 122.4° | 60.0° |
| H81 | C8 | C9 | C10 | 134.9° | 60.0° |
| H81 | C8 | C9 | H91 | 104.6° | 179.9° |
| H81 | C8 | C9 | H92 | 15.3° | 60.0° |
| H82 | C8 | C9 | C10 | 17.2° | 60.0° |
| H82 | C8 | C9 | H91 | 137.6° | 60.0° |
| H82 | C8 | C9 | H92 | 102.5° | 180.0° |
| C10 | C9 | H91 | H92 | 118.4° | 120.0° |
| C9 | C10 | C11 | H101 | 124.5° | 120.1° |
| C9 | C10 | C11 | H102 | 118.4° | 120.0° |
| C9 | C10 | H101 | H102 | 116.6° | 120.0° |
| C9 | C10 | C11 | O1 | 109.9° | 0.1° |
| C9 | C10 | C11 | O2 | 70.2° | 180.0° |
| H91 | C9 | C10 | C11 | 119.4° | 60.0° |
| H91 | C9 | C10 | H101 | 116.4° | 180.0° |
| H91 | C9 | C10 | H102 | 1.5° | 60.0° |
| H92 | C9 | C10 | C11 | 0.7° | 60.0° |
| H92 | C9 | C10 | H101 | 124.9° | 60.0° |
| H92 | C9 | C10 | H102 | 117.2° | 180.0° |
| C11 | C10 | H101 | H102 | 115.3° | 120.0° |
| C10 | C11 | O1 | O2 | 179.9° | 180.0° |
| C10 | C11 | O2 | HO2 | 180.0° | 180.0° |
| H101 | C10 | C11 | O1 | 14.6° | 120.0° |
| H101 | C10 | C11 | O2 | 165.3° | 60.0° |
| H102 | C10 | C11 | O1 | 131.7° | 120.0° |
| H102 | C10 | C11 | O2 | 48.2° | 60.0° |
| O1 | C11 | O2 | HO2 | 0.1° | 0.0° |
