PNJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.48Å | 1.35Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | O8 | doub | 1.22Å | 1.43Å | |
| N1 | O7 | sing | 1.22Å | 1.42Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C4 | O4 | sing | 1.43Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | N2 | sing | 1.47Å | 1.48Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | H22N | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C7 | C12 | 120.4° | 119.9° |
| C8 | C7 | O1 | 120.9° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C9 | C10 | N1 | 118.0° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| N1 | C10 | C11 | 121.4° | 120.0° |
| C10 | N1 | O8 | 120.3° | 120.0° |
| C10 | N1 | O7 | 119.0° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| O8 | N1 | O7 | 120.6° | 120.0° |
| C11 | C12 | C7 | 118.8° | 119.9° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | H12 | 120.6° | 120.0° |
| C12 | C7 | O1 | 118.8° | 120.0° |
| C7 | C12 | H12 | 120.6° | 120.0° |
| C7 | O1 | C1 | 119.7° | 117.0° |
| O1 | C1 | O5 | 103.8° | 109.5° |
| O1 | C1 | C2 | 102.7° | 109.4° |
| O1 | C1 | H1 | 113.5° | 109.4° |
| O5 | C1 | C2 | 111.6° | 109.4° |
| C1 | O5 | C5 | 113.1° | 114.1° |
| O5 | C1 | H1 | 113.4° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.1° |
| C1 | C2 | N2 | 110.6° | 109.5° |
| C2 | C1 | H1 | 111.2° | 109.5° |
| C1 | C2 | H2 | 105.2° | 109.6° |
| O5 | C5 | C6 | 108.7° | 109.5° |
| O5 | C5 | C4 | 103.7° | 109.4° |
| O5 | C5 | H5 | 110.1° | 109.5° |
| C6 | C5 | C4 | 117.3° | 109.4° |
| C5 | C6 | O6 | 107.7° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.4° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.4° |
| C5 | C4 | O4 | 110.5° | 109.5° |
| C5 | C4 | C3 | 108.1° | 109.1° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.6° |
| O6 | C6 | H61 | 109.9° | 109.5° |
| O6 | C6 | H62 | 109.9° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O4 | C4 | C3 | 110.0° | 109.5° |
| O4 | C4 | H4 | 110.9° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C4 | C3 | O3 | 108.4° | 109.5° |
| C4 | C3 | C2 | 107.9° | 109.0° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.6° |
| O3 | C3 | C2 | 111.7° | 109.5° |
| O3 | C3 | H3 | 110.8° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | N2 | 115.7° | 109.5° |
| C3 | C2 | H2 | 105.2° | 109.6° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| N2 | C2 | H2 | 106.0° | 109.5° |
| C2 | N2 | HN2 | 109.5° | 111.0° |
| C2 | N2 | H22N | 109.5° | 111.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| HN2 | N2 | H22N | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N1 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | C7 | C12 | 0.5° | 0.3° |
| C9 | C8 | C7 | O1 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.6° |
| C8 | C7 | C12 | O1 | 179.8° | 179.7° |
| C8 | C7 | O1 | C1 | 10.2° | 180.0° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C8 | C7 | C12 | H12 | 179.4° | 180.0° |
| C9 | C10 | N1 | C11 | 179.1° | 179.9° |
| C9 | C10 | N1 | O8 | 15.8° | 0.0° |
| C9 | C10 | N1 | O7 | 161.5° | 179.9° |
| C9 | C10 | C11 | C12 | 0.8° | 0.4° |
| C10 | C9 | C8 | H8 | 179.4° | 180.0° |
| C9 | C10 | C11 | H11 | 179.2° | 180.0° |
| C10 | N1 | O8 | O7 | 177.2° | 179.9° |
| N1 | C10 | C11 | C12 | 179.8° | 179.7° |
| N1 | C10 | C9 | H9 | 0.2° | 0.0° |
| N1 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C10 | N1 | O8 | 165.2° | 179.9° |
| C11 | C10 | N1 | O7 | 17.6° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.6° |
| C10 | C11 | C12 | C7 | 0.7° | 0.7° |
| C11 | C10 | C9 | H9 | 179.3° | 180.0° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C12 | C7 | H12 | 180.0° | 179.3° |
| C11 | C12 | C7 | O1 | 179.2° | 179.6° |
| C12 | C7 | O1 | C1 | 169.7° | 0.3° |
| C12 | C7 | C8 | H8 | 179.5° | 179.7° |
| C7 | C12 | C11 | H11 | 179.3° | 179.7° |
| C7 | O1 | C1 | O5 | 67.2° | 65.0° |
| C7 | O1 | C1 | C2 | 176.4° | 175.1° |
| O1 | C7 | C8 | H8 | 0.7° | 0.0° |
| O1 | C7 | C12 | H12 | 0.8° | 0.3° |
| C7 | O1 | C1 | H1 | 56.3° | 55.0° |
| O1 | C1 | O5 | C2 | 110.0° | 120.0° |
| O1 | C1 | O5 | H1 | 123.6° | 120.0° |
| O1 | C1 | C2 | H1 | 121.7° | 120.0° |
| O1 | C1 | O5 | C5 | 169.0° | 178.9° |
| O1 | C1 | C2 | C3 | 155.2° | 177.6° |
| O1 | C1 | C2 | N2 | 73.0° | 62.5° |
| O1 | C1 | C2 | H2 | 40.9° | 57.6° |
| O5 | C1 | C2 | H1 | 127.6° | 120.0° |
| C1 | O5 | C5 | C6 | 163.5° | 178.8° |
| C1 | O5 | C5 | C4 | 71.1° | 61.2° |
| O5 | C1 | C2 | C3 | 44.6° | 57.6° |
| O5 | C1 | C2 | N2 | 176.3° | 177.5° |
| O5 | C1 | C2 | H2 | 69.7° | 62.4° |
| C1 | O5 | C5 | H5 | 44.8° | 58.8° |
| C2 | C1 | O5 | C5 | 59.1° | 61.2° |
| C1 | C2 | C3 | C4 | 45.5° | 57.0° |
| C1 | C2 | C3 | O3 | 164.6° | 176.8° |
| C1 | C2 | C3 | N2 | 129.2° | 119.9° |
| C1 | C2 | C3 | H2 | 114.3° | 120.0° |
| C1 | C2 | N2 | H2 | 113.5° | 120.2° |
| C1 | C2 | C3 | H3 | 72.7° | 62.9° |
| C1 | C2 | N2 | HN2 | 180.0° | 60.0° |
| C1 | C2 | N2 | H22N | 60.0° | 176.0° |
| O5 | C5 | C6 | C4 | 117.1° | 120.0° |
| O5 | C5 | C6 | H5 | 119.7° | 120.1° |
| O5 | C5 | C4 | H5 | 117.1° | 120.0° |
| O5 | C5 | C6 | O6 | 50.9° | 65.1° |
| O5 | C5 | C4 | O4 | 169.5° | 177.5° |
| O5 | C5 | C4 | C3 | 70.0° | 57.6° |
| C5 | O5 | C1 | H1 | 67.4° | 58.9° |
| O5 | C5 | C6 | H61 | 68.8° | 174.9° |
| O5 | C5 | C6 | H62 | 170.6° | 54.9° |
| O5 | C5 | C4 | H4 | 47.7° | 62.3° |
| C6 | C5 | C4 | H5 | 123.2° | 119.9° |
| C5 | C6 | O6 | H61 | 119.7° | 120.0° |
| C5 | C6 | O6 | H62 | 119.7° | 119.9° |
| C6 | C5 | C4 | O4 | 49.8° | 62.5° |
| C6 | C5 | C4 | C3 | 170.2° | 177.6° |
| C5 | C6 | H61 | H62 | 120.8° | 120.0° |
| C6 | C5 | C4 | H4 | 72.1° | 57.7° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O6 | 66.2° | 175.0° |
| C5 | C4 | O4 | C3 | 119.2° | 119.6° |
| C5 | C4 | O4 | H4 | 120.4° | 120.2° |
| C5 | C4 | C3 | H4 | 117.6° | 120.0° |
| C5 | C4 | C3 | O3 | 179.6° | 176.8° |
| C5 | C4 | C3 | C2 | 58.4° | 57.0° |
| C4 | C5 | C6 | H61 | 174.1° | 55.0° |
| C4 | C5 | C6 | H62 | 53.5° | 65.1° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.3° |
| C5 | C4 | C3 | H3 | 59.7° | 62.9° |
| O6 | C6 | C5 | H5 | 170.6° | 55.0° |
| O6 | C6 | H61 | H62 | 120.8° | 120.0° |
| O4 | C4 | C3 | H4 | 121.7° | 120.2° |
| O4 | C4 | C3 | O3 | 59.7° | 63.3° |
| O4 | C4 | C3 | C2 | 179.1° | 176.9° |
| O4 | C4 | C5 | H5 | 73.4° | 57.4° |
| O4 | C4 | C3 | H3 | 61.0° | 57.0° |
| C4 | C3 | O3 | C2 | 118.8° | 119.5° |
| C4 | C3 | O3 | H3 | 119.6° | 120.3° |
| C4 | C3 | C2 | H3 | 118.2° | 119.9° |
| C4 | C3 | C2 | N2 | 174.7° | 176.9° |
| C4 | C3 | C2 | H2 | 68.8° | 63.0° |
| C3 | C4 | C5 | H5 | 47.0° | 62.4° |
| C3 | C4 | O4 | HO4 | 60.8° | 180.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 60.1° |
| O3 | C3 | C2 | H3 | 122.7° | 120.2° |
| O3 | C3 | C2 | N2 | 66.2° | 63.3° |
| O3 | C3 | C2 | H2 | 50.3° | 56.9° |
| O3 | C3 | C4 | H4 | 61.9° | 56.9° |
| C3 | C2 | N2 | H2 | 116.1° | 120.2° |
| C3 | C2 | C1 | H1 | 83.1° | 62.4° |
| C2 | C3 | C4 | H4 | 59.2° | 62.9° |
| C2 | C3 | O3 | HO3 | 61.2° | 179.6° |
| C3 | C2 | N2 | HN2 | 49.5° | 179.7° |
| C3 | C2 | N2 | H22N | 70.5° | 56.4° |
| N2 | C2 | C1 | H1 | 48.7° | 57.5° |
| N2 | C2 | C3 | H3 | 56.5° | 57.0° |
| C2 | N2 | HN2 | H22N | 120.0° | 123.9° |
| H8 | C8 | C9 | H9 | 0.6° | 0.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.3° |
| H1 | C1 | C2 | H2 | 162.6° | 177.6° |
| H2 | C2 | C3 | H3 | 173.0° | 177.1° |
| H2 | C2 | N2 | HN2 | 66.6° | 60.2° |
| H2 | C2 | N2 | H22N | 173.4° | 63.8° |
| H5 | C5 | C6 | H61 | 50.9° | 65.0° |
| H5 | C5 | C6 | H62 | 69.7° | 175.0° |
| H5 | C5 | C4 | H4 | 164.7° | 177.7° |
| H61 | C6 | O6 | HO6 | 60.3° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.3° | 60.0° |
| H4 | C4 | O4 | HO4 | 59.6° | 59.9° |
| H4 | C4 | C3 | H3 | 177.3° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.4° | 60.2° |
