2P3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C10 | sing | 1.36Å | 1.48Å | |
| O9 | C8 | sing | 1.43Å | 1.49Å | |
| C16 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.47Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.42Å | |
| C11 | O12 | sing | 1.36Å | 1.44Å | |
| C11 | C13 | doub | 1.39Å | 1.46Å | Aromatic |
| O12 | C7 | sing | 1.43Å | 1.76Å | |
| C14 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| N3 | C4 | sing | 1.37Å | 1.35Å | |
| S1 | C2 | doub | 1.71Å | 1.81Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | N6 | sing | 1.35Å | 1.27Å | |
| C4 | N5 | doub | 1.29Å | 1.26Å | |
| N6 | N5 | sing | 1.40Å | 1.41Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O9 | C8 | 121.2° | 116.7° |
| O9 | C10 | C16 | 121.2° | 119.4° |
| O9 | C10 | C11 | 117.6° | 120.7° |
| O9 | C8 | C7 | 114.9° | 108.3° |
| O9 | C8 | H4 | 108.1° | 109.7° |
| O9 | C8 | H5 | 108.1° | 109.8° |
| C10 | C16 | C15 | 118.9° | 120.1° |
| C16 | C10 | C11 | 121.2° | 119.8° |
| C10 | C16 | H9 | 120.6° | 119.9° |
| C16 | C15 | C14 | 120.2° | 120.1° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C15 | C16 | H9 | 120.5° | 120.0° |
| C10 | C11 | O12 | 112.4° | 120.8° |
| C10 | C11 | C13 | 121.4° | 119.8° |
| C15 | C14 | C13 | 119.4° | 120.1° |
| C15 | C14 | H7 | 120.3° | 120.0° |
| C14 | C15 | H8 | 119.9° | 119.9° |
| C8 | C7 | O12 | 109.0° | 108.3° |
| C8 | C7 | C4 | 109.9° | 109.7° |
| C8 | C7 | H3 | 105.8° | 109.7° |
| C7 | C8 | H4 | 108.1° | 109.7° |
| C7 | C8 | H5 | 108.1° | 109.7° |
| O12 | C11 | C13 | 126.2° | 119.4° |
| C11 | O12 | C7 | 117.4° | 116.7° |
| C11 | C13 | C14 | 119.0° | 120.1° |
| C11 | C13 | H6 | 120.5° | 119.9° |
| O12 | C7 | C4 | 122.8° | 109.7° |
| O12 | C7 | H3 | 102.8° | 109.7° |
| C14 | C13 | H6 | 120.5° | 120.0° |
| C13 | C14 | H7 | 120.3° | 120.0° |
| C2 | N3 | C4 | 99.6° | 108.3° |
| N3 | C2 | S1 | 115.4° | 126.3° |
| N3 | C2 | N6 | 112.1° | 107.4° |
| C2 | N3 | H1 | 130.2° | 125.8° |
| N3 | C4 | C7 | 119.9° | 125.6° |
| N3 | C4 | N5 | 118.0° | 108.9° |
| C4 | N3 | H1 | 130.2° | 125.8° |
| S1 | C2 | N6 | 132.6° | 126.3° |
| C7 | C4 | N5 | 122.2° | 125.6° |
| C4 | C7 | H3 | 104.9° | 109.7° |
| C2 | N6 | N5 | 108.9° | 107.3° |
| C2 | N6 | H2 | 125.6° | 126.3° |
| C4 | N5 | N6 | 101.5° | 108.2° |
| N5 | N6 | H2 | 125.6° | 126.4° |
| H4 | C8 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C10 | C16 | C11 | 179.8° | 180.0° |
| O9 | C10 | C16 | C15 | 179.8° | 179.9° |
| C10 | O9 | C8 | C7 | 37.9° | 46.1° |
| O9 | C10 | C11 | O12 | 0.3° | 0.1° |
| O9 | C10 | C11 | C13 | 179.4° | 179.8° |
| C10 | O9 | C8 | H4 | 158.7° | 165.8° |
| C10 | O9 | C8 | H5 | 82.9° | 73.6° |
| O9 | C10 | C16 | H9 | 0.2° | 0.1° |
| C8 | O9 | C10 | C16 | 136.6° | 162.9° |
| C8 | O9 | C10 | C11 | 43.6° | 17.0° |
| O9 | C8 | C7 | H4 | 120.8° | 119.7° |
| O9 | C8 | C7 | H5 | 120.8° | 119.8° |
| O9 | C8 | C7 | O12 | 3.8° | 59.8° |
| O9 | C8 | C7 | C4 | 141.1° | 179.5° |
| O9 | C8 | C7 | H3 | 106.2° | 60.0° |
| O9 | C8 | H4 | H5 | 117.5° | 120.6° |
| C10 | C16 | C15 | H9 | 180.0° | 180.0° |
| C10 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C10 | C11 | O12 | 179.5° | 179.8° |
| C16 | C10 | C11 | C13 | 0.4° | 0.2° |
| C10 | C16 | C15 | H8 | 179.7° | 180.0° |
| C15 | C16 | C10 | C11 | 0.0° | 0.1° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H7 | 179.7° | 180.0° |
| C10 | C11 | O12 | C13 | 179.1° | 179.9° |
| C10 | C11 | O12 | C7 | 41.6° | 17.1° |
| C10 | C11 | C13 | C14 | 0.5° | 0.2° |
| C10 | C11 | C13 | H6 | 179.5° | 179.9° |
| C11 | C10 | C16 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | C11 | 0.2° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.8° | 180.0° |
| C14 | C15 | C16 | H9 | 179.7° | 180.0° |
| C8 | C7 | O12 | C11 | 44.7° | 46.2° |
| C8 | C7 | O12 | C4 | 130.6° | 119.7° |
| C8 | C7 | O12 | H3 | 112.0° | 119.7° |
| C8 | C7 | C4 | N3 | 25.6° | 165.6° |
| C8 | C7 | C4 | H3 | 113.4° | 120.6° |
| C8 | C7 | C4 | N5 | 154.7° | 14.4° |
| C7 | C8 | H4 | H5 | 117.5° | 120.6° |
| O12 | C11 | C13 | C14 | 179.5° | 179.9° |
| C11 | O12 | C7 | C4 | 175.4° | 165.9° |
| C11 | O12 | C7 | H3 | 67.3° | 73.6° |
| O12 | C11 | C13 | H6 | 0.5° | 0.0° |
| C13 | C11 | O12 | C7 | 139.3° | 162.8° |
| C11 | C13 | C14 | H6 | 180.0° | 179.9° |
| C11 | C13 | C14 | H7 | 179.9° | 179.9° |
| O12 | C7 | C4 | N3 | 155.8° | 75.6° |
| O12 | C7 | C4 | H3 | 116.4° | 120.5° |
| O12 | C7 | C4 | N5 | 24.5° | 104.4° |
| O12 | C7 | C8 | H4 | 117.0° | 179.4° |
| O12 | C7 | C8 | H5 | 124.6° | 60.0° |
| C13 | C14 | C15 | H8 | 179.8° | 180.0° |
| C2 | N3 | C4 | H1 | 180.0° | 179.9° |
| N3 | C2 | S1 | N6 | 179.5° | 179.7° |
| C2 | N3 | C4 | C7 | 179.3° | 180.0° |
| C2 | N3 | C4 | N5 | 0.4° | 0.0° |
| N3 | C2 | N6 | N5 | 0.0° | 0.0° |
| N3 | C2 | N6 | H2 | 180.0° | 180.0° |
| C4 | N3 | C2 | S1 | 179.4° | 179.7° |
| N3 | C4 | C7 | N5 | 179.7° | 180.0° |
| C4 | N3 | C2 | N6 | 0.2° | 0.0° |
| N3 | C4 | N5 | N6 | 0.4° | 0.0° |
| N3 | C4 | C7 | H3 | 87.8° | 45.0° |
| S1 | C2 | N6 | N5 | 179.6° | 179.7° |
| S1 | C2 | N3 | H1 | 0.6° | 0.2° |
| S1 | C2 | N6 | H2 | 0.4° | 0.2° |
| C7 | C4 | N5 | N6 | 179.3° | 180.0° |
| C7 | C4 | N3 | H1 | 0.7° | 0.1° |
| C4 | C7 | C8 | H4 | 20.3° | 60.8° |
| C4 | C7 | C8 | H5 | 98.1° | 59.7° |
| C2 | N6 | N5 | C4 | 0.2° | 0.0° |
| C2 | N6 | N5 | H2 | 180.0° | 180.0° |
| N6 | C2 | N3 | H1 | 179.8° | 179.9° |
| N5 | C4 | N3 | H1 | 179.6° | 179.9° |
| C4 | N5 | N6 | H2 | 179.8° | 180.0° |
| N5 | C4 | C7 | H3 | 91.9° | 135.1° |
| H3 | C7 | C8 | H4 | 133.0° | 59.7° |
| H3 | C7 | C8 | H5 | 14.6° | 179.7° |
| H6 | C13 | C14 | H7 | 0.1° | 0.0° |
| H7 | C14 | C15 | H8 | 0.3° | 0.0° |
| H8 | C15 | C16 | H9 | 0.3° | 0.0° |
