PN9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.51Å | |
| P1 | O6 | sing | 1.61Å | 1.52Å | |
| P1 | O7 | sing | 1.61Å | 1.61Å | |
| P1 | O4 | sing | 1.61Å | 1.51Å | |
| O2 | C1 | doub | 1.22Å | 1.23Å | |
| O7 | C11 | sing | 1.43Å | 1.46Å | |
| C1 | C13 | sing | 1.40Å | 1.35Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C2 | C13 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C13 | N1 | doub | 1.33Å | 1.37Å | |
| N1 | C9 | sing | 1.32Å | 1.35Å | |
| C9 | C8 | doub | 1.41Å | 1.49Å | |
| O5 | C7 | sing | 1.36Å | 1.25Å | |
| C8 | C7 | sing | 1.42Å | 1.41Å | |
| C8 | C10 | sing | 1.41Å | 1.41Å | |
| C7 | C5 | doub | 1.36Å | 1.35Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | doub | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | N2 | sing | 1.36Å | 1.37Å | |
| C3 | S1 | sing | 1.81Å | 1.81Å | |
| C12 | N2 | sing | 1.36Å | 1.35Å | |
| C4 | S1 | sing | 1.81Å | 1.79Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å | |
| O6 | H22 | sing | 0.97Å | 0.95Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O6 | 114.4° | 109.5° |
| O3 | P1 | O7 | 102.6° | 109.5° |
| O3 | P1 | O4 | 113.3° | 109.5° |
| O6 | P1 | O7 | 105.1° | 109.5° |
| O6 | P1 | O4 | 112.9° | 109.5° |
| P1 | O6 | H22 | 109.5° | 114.0° |
| O7 | P1 | O4 | 107.2° | 109.5° |
| P1 | O7 | C11 | 121.6° | 123.0° |
| P1 | O4 | H21 | 109.5° | 114.0° |
| O2 | C1 | C13 | 120.0° | 120.0° |
| O2 | C1 | O1 | 120.4° | 120.0° |
| O7 | C11 | C10 | 110.4° | 109.5° |
| O7 | C11 | H14 | 109.2° | 109.5° |
| O7 | C11 | H13 | 109.2° | 109.4° |
| C13 | C1 | O1 | 119.6° | 120.0° |
| C1 | C13 | C2 | 124.4° | 120.0° |
| C1 | C13 | N1 | 115.8° | 120.0° |
| C1 | O1 | H20 | 109.5° | 114.0° |
| C13 | C2 | C3 | 113.2° | 109.5° |
| C2 | C13 | N1 | 119.8° | 120.0° |
| C13 | C2 | H3 | 108.5° | 109.5° |
| C13 | C2 | H2 | 108.5° | 109.4° |
| C2 | C3 | S1 | 112.8° | 109.5° |
| C3 | C2 | H3 | 108.5° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | H4 | 108.6° | 109.4° |
| C2 | C3 | H5 | 108.6° | 109.4° |
| C13 | N1 | C9 | 129.8° | 120.0° |
| C13 | N1 | H1 | 115.1° | 120.0° |
| N1 | C9 | C8 | 119.1° | 120.0° |
| N1 | C9 | H12 | 120.4° | 120.0° |
| C9 | N1 | H1 | 115.1° | 120.0° |
| C9 | C8 | C7 | 121.8° | 120.7° |
| C9 | C8 | C10 | 118.5° | 120.7° |
| C8 | C9 | H12 | 120.5° | 120.0° |
| O5 | C7 | C8 | 121.8° | 120.4° |
| O5 | C7 | C5 | 119.2° | 120.4° |
| C7 | C8 | C10 | 119.7° | 118.7° |
| C8 | C7 | C5 | 119.0° | 119.1° |
| C8 | C10 | C11 | 121.0° | 120.3° |
| C8 | C10 | C12 | 118.5° | 119.3° |
| C7 | C5 | C6 | 122.5° | 119.7° |
| C7 | C5 | N2 | 119.6° | 120.6° |
| C11 | C10 | C12 | 120.5° | 120.3° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C10 | C11 | H13 | 109.2° | 109.5° |
| C10 | C12 | N2 | 120.9° | 120.8° |
| C10 | C12 | H15 | 119.5° | 119.6° |
| C6 | C5 | N2 | 117.9° | 119.7° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.4° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | N2 | C12 | 122.2° | 121.4° |
| C5 | N2 | H16 | 118.9° | 119.3° |
| C3 | S1 | C4 | 99.8° | 103.0° |
| S1 | C3 | H4 | 108.6° | 109.5° |
| S1 | C3 | H5 | 108.6° | 109.5° |
| N2 | C12 | H15 | 119.6° | 119.6° |
| C12 | N2 | H16 | 118.9° | 119.3° |
| S1 | C4 | H8 | 109.5° | 109.5° |
| S1 | C4 | H6 | 109.4° | 109.5° |
| S1 | C4 | H7 | 109.5° | 109.5° |
| H8 | C4 | H6 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H11 | C6 | H9 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O6 | O7 | 111.8° | 120.0° |
| O3 | P1 | O6 | O4 | 131.6° | 120.0° |
| O3 | P1 | O7 | O4 | 119.7° | 120.0° |
| O3 | P1 | O7 | C11 | 178.7° | 55.0° |
| O3 | P1 | O4 | H21 | 0.0° | 180.0° |
| O3 | P1 | O6 | H22 | 0.0° | 60.0° |
| O6 | P1 | O7 | O4 | 120.4° | 120.0° |
| O6 | P1 | O7 | C11 | 61.4° | 175.0° |
| O6 | P1 | O4 | H21 | 132.1° | 60.0° |
| P1 | O7 | C11 | C10 | 148.6° | 180.0° |
| P1 | O7 | C11 | H14 | 28.5° | 60.0° |
| P1 | O7 | C11 | H13 | 91.3° | 60.0° |
| O7 | P1 | O4 | H21 | 112.5° | 60.0° |
| O7 | P1 | O6 | H22 | 111.8° | 180.0° |
| O4 | P1 | O7 | C11 | 59.0° | 65.0° |
| O4 | P1 | O6 | H22 | 131.6° | 60.0° |
| O2 | C1 | C13 | O1 | 179.3° | 179.9° |
| O2 | C1 | C13 | C2 | 5.5° | 0.0° |
| O2 | C1 | C13 | N1 | 175.3° | 180.0° |
| O2 | C1 | O1 | H20 | 0.0° | 0.0° |
| O7 | C11 | C10 | C8 | 80.2° | 180.0° |
| O7 | C11 | C10 | H14 | 120.1° | 120.0° |
| O7 | C11 | C10 | H13 | 120.1° | 119.9° |
| O7 | C11 | C10 | C12 | 100.5° | 0.0° |
| O7 | C11 | H14 | H13 | 119.6° | 120.0° |
| C1 | C13 | C2 | N1 | 179.2° | 179.9° |
| C1 | C13 | C2 | C3 | 103.4° | 90.6° |
| C1 | C13 | N1 | C9 | 175.1° | 177.6° |
| C1 | C13 | C2 | H3 | 17.1° | 29.4° |
| C1 | C13 | C2 | H2 | 136.0° | 149.4° |
| C13 | C1 | O1 | H20 | 179.3° | 180.0° |
| C1 | C13 | N1 | H1 | 4.9° | 2.2° |
| O1 | C1 | C13 | C2 | 175.2° | 180.0° |
| O1 | C1 | C13 | N1 | 4.0° | 0.1° |
| C13 | C2 | C3 | H3 | 120.5° | 120.0° |
| C13 | C2 | C3 | H2 | 120.5° | 120.0° |
| C2 | C13 | N1 | C9 | 5.7° | 2.4° |
| C13 | C2 | C3 | S1 | 55.4° | 180.0° |
| C13 | C2 | H3 | H2 | 118.3° | 119.9° |
| C13 | C2 | C3 | H4 | 175.9° | 60.0° |
| C13 | C2 | C3 | H5 | 65.2° | 60.0° |
| C2 | C13 | N1 | H1 | 174.4° | 177.8° |
| C3 | C2 | C13 | N1 | 75.8° | 89.4° |
| C2 | C3 | S1 | H4 | 120.5° | 120.0° |
| C2 | C3 | S1 | H5 | 120.5° | 119.9° |
| C2 | C3 | S1 | C4 | 57.7° | 180.0° |
| C3 | C2 | H3 | H2 | 118.3° | 120.0° |
| C2 | C3 | H4 | H5 | 118.5° | 119.9° |
| C13 | N1 | C9 | H1 | 180.0° | 179.8° |
| C13 | N1 | C9 | C8 | 176.1° | 174.1° |
| N1 | C13 | C2 | H3 | 163.7° | 150.5° |
| N1 | C13 | C2 | H2 | 44.8° | 30.6° |
| C13 | N1 | C9 | H12 | 3.9° | 5.9° |
| N1 | C9 | C8 | H12 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 10.2° | 7.4° |
| N1 | C9 | C8 | C10 | 167.2° | 172.5° |
| C9 | C8 | C7 | O5 | 3.3° | 0.0° |
| C9 | C8 | C7 | C10 | 177.4° | 179.9° |
| C9 | C8 | C7 | C5 | 178.7° | 180.0° |
| C9 | C8 | C10 | C11 | 1.6° | 0.1° |
| C9 | C8 | C10 | C12 | 177.7° | 180.0° |
| C8 | C9 | N1 | H1 | 3.9° | 5.7° |
| O5 | C7 | C8 | C5 | 177.9° | 180.0° |
| O5 | C7 | C8 | C10 | 179.2° | 179.9° |
| O5 | C7 | C5 | C6 | 1.6° | 0.1° |
| O5 | C7 | C5 | N2 | 179.7° | 179.8° |
| C7 | C8 | C10 | C11 | 179.1° | 180.0° |
| C7 | C8 | C10 | C12 | 0.2° | 0.1° |
| C8 | C7 | C5 | C6 | 179.6° | 180.0° |
| C8 | C7 | C5 | N2 | 1.7° | 0.3° |
| C7 | C8 | C9 | H12 | 169.8° | 172.6° |
| C10 | C8 | C7 | C5 | 1.3° | 0.0° |
| C8 | C10 | C11 | C12 | 179.3° | 179.9° |
| C8 | C10 | C12 | N2 | 0.5° | 0.2° |
| C8 | C10 | C11 | H14 | 39.9° | 60.0° |
| C8 | C10 | C11 | H13 | 159.6° | 60.0° |
| C8 | C10 | C12 | H15 | 179.6° | 180.0° |
| C10 | C8 | C9 | H12 | 12.8° | 7.5° |
| C7 | C5 | C6 | N2 | 178.7° | 179.7° |
| C7 | C5 | N2 | C12 | 1.1° | 0.6° |
| C7 | C5 | C6 | H11 | 180.0° | 179.7° |
| C7 | C5 | C6 | H9 | 60.0° | 59.7° |
| C7 | C5 | C6 | H10 | 60.0° | 60.3° |
| C7 | C5 | N2 | H16 | 178.9° | 179.7° |
| C11 | C10 | C12 | N2 | 179.8° | 179.7° |
| C10 | C11 | H14 | H13 | 119.6° | 120.0° |
| C11 | C10 | C12 | H15 | 0.2° | 0.1° |
| C10 | C12 | N2 | C5 | 0.0° | 0.6° |
| C10 | C12 | N2 | H15 | 180.0° | 179.7° |
| C12 | C10 | C11 | H14 | 139.4° | 120.0° |
| C12 | C10 | C11 | H13 | 19.7° | 119.9° |
| C10 | C12 | N2 | H16 | 180.0° | 179.7° |
| C6 | C5 | N2 | C12 | 179.9° | 179.7° |
| C5 | C6 | H11 | H9 | 120.0° | 120.0° |
| C5 | C6 | H11 | H10 | 120.0° | 120.0° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C6 | C5 | N2 | H16 | 0.1° | 0.0° |
| C5 | N2 | C12 | H16 | 180.0° | 179.7° |
| N2 | C5 | C6 | H11 | 1.3° | 0.0° |
| N2 | C5 | C6 | H9 | 121.3° | 120.0° |
| N2 | C5 | C6 | H10 | 118.7° | 120.0° |
| C5 | N2 | C12 | H15 | 180.0° | 179.7° |
| C3 | S1 | C4 | H8 | 180.0° | 60.0° |
| C3 | S1 | C4 | H6 | 60.0° | 60.0° |
| C3 | S1 | C4 | H7 | 60.0° | 180.0° |
| S1 | C3 | C2 | H3 | 65.2° | 60.0° |
| S1 | C3 | C2 | H2 | 175.9° | 60.0° |
| S1 | C3 | H4 | H5 | 118.5° | 120.1° |
| S1 | C4 | H8 | H6 | 120.0° | 120.0° |
| S1 | C4 | H8 | H7 | 120.0° | 120.0° |
| S1 | C4 | H6 | H7 | 120.0° | 120.0° |
| C4 | S1 | C3 | H4 | 62.8° | 60.0° |
| C4 | S1 | C3 | H5 | 178.2° | 60.0° |
| H8 | C4 | H6 | H7 | 120.0° | 120.0° |
| H11 | C6 | H9 | H10 | 120.0° | 120.0° |
| H15 | C12 | N2 | H16 | 0.0° | 0.0° |
| H3 | C2 | C3 | H4 | 55.3° | 180.0° |
| H3 | C2 | C3 | H5 | 174.3° | 60.0° |
| H2 | C2 | C3 | H4 | 63.6° | 60.0° |
| H2 | C2 | C3 | H5 | 55.4° | 180.0° |
| H12 | C9 | N1 | H1 | 176.1° | 174.3° |
