P4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C49 | O46 | sing | 1.43Å | 1.40Å | |
| O46 | C43 | sing | 1.36Å | 1.39Å | |
| O47 | C48 | sing | 1.43Å | 1.44Å | |
| O47 | C44 | sing | 1.36Å | 1.38Å | |
| C43 | C42 | doub | 1.38Å | 1.37Å | Aromatic |
| C43 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.39Å | 1.45Å | Aromatic |
| C44 | C45 | doub | 1.38Å | 1.45Å | Aromatic |
| C45 | C40 | sing | 1.39Å | 1.36Å | Aromatic |
| C41 | C40 | doub | 1.38Å | 1.42Å | Aromatic |
| C41 | C4 | sing | 1.51Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C35 | sing | 1.51Å | 1.50Å | |
| C40 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | N7 | sing | 1.47Å | 1.47Å | |
| C35 | C34 | doub | 1.39Å | 1.41Å | Aromatic |
| C35 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C1 | sing | 1.46Å | 1.47Å | |
| N7 | C6 | sing | 1.47Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C33 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C30 | sing | 1.50Å | 1.51Å | |
| C30 | C31 | doub | 1.39Å | 1.33Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.44Å | Aromatic |
| C31 | O37 | sing | 1.36Å | 1.39Å | |
| C32 | O36 | sing | 1.36Å | 1.41Å | |
| C39 | O36 | sing | 1.43Å | 1.47Å | |
| O37 | C38 | sing | 1.43Å | 1.42Å | |
| C34 | H1 | sing | 1.08Å | 1.08Å | |
| C49 | H2 | sing | 1.09Å | 1.10Å | |
| C49 | H3 | sing | 1.09Å | 1.10Å | |
| C49 | H4 | sing | 1.09Å | 1.10Å | |
| C42 | H5 | sing | 1.08Å | 1.08Å | |
| C48 | H6 | sing | 1.09Å | 1.10Å | |
| C48 | H7 | sing | 1.09Å | 1.10Å | |
| C48 | H8 | sing | 1.09Å | 1.10Å | |
| C45 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| C39 | H21 | sing | 1.09Å | 1.10Å | |
| C39 | H22 | sing | 1.09Å | 1.10Å | |
| C39 | H23 | sing | 1.09Å | 1.10Å | |
| C38 | H24 | sing | 1.09Å | 1.10Å | |
| C38 | H25 | sing | 1.09Å | 1.10Å | |
| C38 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C49 | O46 | C43 | 116.0° | 117.0° |
| O46 | C49 | H2 | 109.5° | 109.5° |
| O46 | C49 | H3 | 109.5° | 109.4° |
| O46 | C49 | H4 | 109.5° | 109.4° |
| O46 | C43 | C42 | 119.0° | 120.2° |
| O46 | C43 | C44 | 115.1° | 120.2° |
| C48 | O47 | C44 | 118.9° | 117.0° |
| O47 | C48 | H6 | 109.5° | 109.5° |
| O47 | C48 | H7 | 109.5° | 109.4° |
| O47 | C48 | H8 | 109.5° | 109.4° |
| O47 | C44 | C43 | 120.0° | 120.1° |
| O47 | C44 | C45 | 121.1° | 120.1° |
| C42 | C43 | C44 | 124.9° | 119.6° |
| C43 | C42 | C41 | 117.4° | 120.3° |
| C43 | C42 | H5 | 121.3° | 119.8° |
| C43 | C44 | C45 | 118.8° | 119.8° |
| C42 | C41 | C40 | 115.8° | 120.2° |
| C42 | C41 | C4 | 122.6° | 118.3° |
| C41 | C42 | H5 | 121.3° | 119.9° |
| C44 | C45 | C40 | 115.3° | 120.4° |
| C44 | C45 | H9 | 122.4° | 119.8° |
| C45 | C40 | C41 | 127.3° | 119.6° |
| C45 | C40 | C5 | 115.5° | 118.2° |
| C40 | C45 | H9 | 122.3° | 119.8° |
| C40 | C41 | C4 | 121.1° | 121.4° |
| C41 | C40 | C5 | 117.2° | 122.2° |
| C41 | C4 | C3 | 113.1° | 107.9° |
| C41 | C4 | N7 | 113.3° | 108.6° |
| C41 | C4 | H17 | 101.2° | 110.2° |
| C4 | C3 | C35 | 111.2° | 110.6° |
| C3 | C4 | N7 | 122.8° | 108.7° |
| C3 | C4 | H17 | 100.9° | 111.1° |
| C4 | C3 | H18 | 109.1° | 109.2° |
| C4 | C3 | H19 | 109.0° | 109.3° |
| C3 | C35 | C34 | 118.7° | 118.4° |
| C3 | C35 | C30 | 123.2° | 121.7° |
| C35 | C3 | H18 | 109.0° | 109.2° |
| C35 | C3 | H19 | 109.0° | 109.2° |
| C40 | C5 | C6 | 113.7° | 110.4° |
| C40 | C5 | H10 | 108.4° | 109.3° |
| C40 | C5 | H11 | 108.4° | 109.3° |
| C4 | N7 | C1 | 107.8° | 112.3° |
| C4 | N7 | C6 | 101.2° | 110.3° |
| N7 | C4 | H17 | 101.1° | 110.3° |
| C34 | C35 | C30 | 118.0° | 119.9° |
| C35 | C34 | C33 | 121.9° | 120.5° |
| C35 | C34 | H1 | 119.0° | 119.8° |
| C35 | C30 | C1 | 117.3° | 121.7° |
| C35 | C30 | C31 | 121.0° | 119.8° |
| C34 | C33 | C32 | 118.8° | 119.9° |
| C33 | C34 | H1 | 119.1° | 119.7° |
| C34 | C33 | H20 | 120.6° | 120.1° |
| C1 | N7 | C6 | 118.7° | 113.5° |
| N7 | C1 | C30 | 114.7° | 111.4° |
| N7 | C1 | H15 | 108.1° | 109.1° |
| N7 | C1 | H16 | 108.2° | 109.1° |
| N7 | C6 | C5 | 110.1° | 108.1° |
| N7 | C6 | H12 | 109.3° | 109.7° |
| N7 | C6 | H13 | 109.3° | 109.7° |
| C6 | C5 | H10 | 108.4° | 109.3° |
| C6 | C5 | H11 | 108.4° | 109.3° |
| C5 | C6 | H12 | 109.3° | 109.8° |
| C5 | C6 | H13 | 109.3° | 109.8° |
| C33 | C32 | C31 | 119.3° | 119.7° |
| C33 | C32 | O36 | 122.8° | 120.2° |
| C32 | C33 | H20 | 120.6° | 120.1° |
| C1 | C30 | C31 | 121.1° | 118.5° |
| C30 | C1 | H15 | 108.1° | 109.1° |
| C30 | C1 | H16 | 108.2° | 109.1° |
| C30 | C31 | C32 | 120.6° | 120.2° |
| C30 | C31 | O37 | 118.9° | 119.9° |
| C32 | C31 | O37 | 120.4° | 119.9° |
| C31 | C32 | O36 | 117.8° | 120.1° |
| C31 | O37 | C38 | 119.1° | 117.0° |
| C32 | O36 | C39 | 120.2° | 117.0° |
| O36 | C39 | H21 | 109.5° | 109.5° |
| O36 | C39 | H22 | 109.5° | 109.5° |
| O36 | C39 | H23 | 109.5° | 109.5° |
| O37 | C38 | H24 | 109.5° | 109.5° |
| O37 | C38 | H25 | 109.4° | 109.4° |
| O37 | C38 | H26 | 109.4° | 109.5° |
| H2 | C49 | H3 | 109.4° | 109.5° |
| H2 | C49 | H4 | 109.5° | 109.5° |
| H3 | C49 | H4 | 109.5° | 109.5° |
| H6 | C48 | H7 | 109.5° | 109.5° |
| H6 | C48 | H8 | 109.5° | 109.5° |
| H7 | C48 | H8 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.1° |
| H12 | C6 | H13 | 109.5° | 109.7° |
| H15 | C1 | H16 | 109.5° | 109.0° |
| H18 | C3 | H19 | 109.5° | 109.2° |
| H21 | C39 | H22 | 109.5° | 109.5° |
| H21 | C39 | H23 | 109.4° | 109.5° |
| H22 | C39 | H23 | 109.5° | 109.4° |
| H24 | C38 | H25 | 109.5° | 109.4° |
| H24 | C38 | H26 | 109.5° | 109.5° |
| H25 | C38 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C49 | O46 | C43 | C42 | 30.7° | 0.0° |
| C49 | O46 | C43 | C44 | 160.6° | 180.0° |
| O46 | C49 | H2 | H3 | 120.0° | 120.0° |
| O46 | C49 | H2 | H4 | 120.0° | 120.0° |
| O46 | C49 | H3 | H4 | 120.0° | 119.9° |
| O46 | C43 | C44 | O47 | 9.6° | 0.2° |
| O46 | C43 | C42 | C44 | 167.5° | 180.0° |
| O46 | C43 | C42 | C41 | 175.5° | 179.9° |
| O46 | C43 | C44 | C45 | 173.7° | 179.7° |
| C43 | O46 | C49 | H2 | 180.0° | 60.0° |
| C43 | O46 | C49 | H3 | 60.0° | 180.0° |
| C43 | O46 | C49 | H4 | 60.0° | 60.0° |
| O46 | C43 | C42 | H5 | 4.5° | 0.0° |
| C48 | O47 | C44 | C43 | 152.0° | 180.0° |
| C48 | O47 | C44 | C45 | 24.6° | 0.0° |
| O47 | C48 | H6 | H7 | 120.0° | 120.0° |
| O47 | C48 | H6 | H8 | 120.0° | 120.0° |
| O47 | C48 | H7 | H8 | 120.0° | 119.9° |
| O47 | C44 | C43 | C42 | 177.5° | 179.8° |
| O47 | C44 | C43 | C45 | 176.7° | 180.0° |
| O47 | C44 | C45 | C40 | 178.7° | 179.9° |
| C44 | O47 | C48 | H6 | 180.0° | 60.0° |
| C44 | O47 | C48 | H7 | 60.0° | 180.0° |
| C44 | O47 | C48 | H8 | 60.0° | 60.0° |
| O47 | C44 | C45 | H9 | 1.3° | 0.1° |
| C43 | C42 | C41 | H5 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 5.8° | 0.3° |
| C43 | C42 | C41 | C40 | 6.4° | 0.6° |
| C43 | C42 | C41 | C4 | 179.0° | 178.9° |
| C44 | C43 | C42 | C41 | 8.0° | 0.1° |
| C43 | C44 | C45 | C40 | 2.0° | 0.2° |
| C44 | C43 | C42 | H5 | 172.0° | 179.9° |
| C43 | C44 | C45 | H9 | 178.0° | 179.9° |
| C42 | C41 | C40 | C45 | 3.4° | 0.6° |
| C42 | C41 | C40 | C4 | 172.7° | 179.4° |
| C42 | C41 | C4 | C3 | 63.9° | 83.8° |
| C42 | C41 | C40 | C5 | 179.4° | 179.1° |
| C42 | C41 | C4 | N7 | 150.7° | 158.6° |
| C42 | C41 | C4 | H17 | 43.3° | 37.6° |
| C44 | C45 | C40 | H9 | 180.0° | 179.9° |
| C44 | C45 | C40 | C41 | 1.2° | 0.3° |
| C44 | C45 | C40 | C5 | 178.3° | 179.5° |
| C45 | C40 | C41 | C5 | 177.1° | 179.7° |
| C45 | C40 | C41 | C4 | 176.2° | 178.8° |
| C45 | C40 | C5 | C6 | 171.6° | 166.3° |
| C45 | C40 | C5 | H10 | 50.9° | 46.0° |
| C45 | C40 | C5 | H11 | 67.8° | 73.4° |
| C40 | C41 | C4 | C3 | 108.3° | 95.6° |
| C40 | C41 | C4 | N7 | 37.1° | 22.0° |
| C41 | C40 | C5 | C6 | 11.0° | 14.0° |
| C40 | C41 | C42 | H5 | 173.6° | 179.5° |
| C41 | C40 | C45 | H9 | 178.8° | 179.7° |
| C41 | C40 | C5 | H10 | 131.6° | 134.3° |
| C41 | C40 | C5 | H11 | 109.7° | 106.3° |
| C40 | C41 | C4 | H17 | 144.5° | 142.9° |
| C41 | C4 | C3 | N7 | 141.7° | 117.6° |
| C41 | C4 | C3 | H17 | 107.3° | 121.0° |
| C41 | C4 | C3 | C35 | 165.0° | 166.8° |
| C4 | C41 | C40 | C5 | 6.7° | 1.5° |
| C41 | C4 | N7 | H17 | 107.5° | 120.9° |
| C41 | C4 | N7 | C1 | 168.7° | 174.9° |
| C41 | C4 | N7 | C6 | 65.9° | 57.4° |
| C4 | C41 | C42 | H5 | 1.0° | 1.0° |
| C41 | C4 | C3 | H18 | 74.8° | 72.9° |
| C41 | C4 | C3 | H19 | 44.7° | 46.5° |
| C4 | C3 | C35 | H18 | 120.3° | 120.2° |
| C4 | C3 | C35 | H19 | 120.3° | 120.3° |
| C3 | C4 | N7 | H17 | 110.9° | 122.0° |
| C4 | C3 | C35 | C34 | 176.1° | 162.2° |
| C4 | C3 | C35 | C30 | 0.6° | 18.0° |
| C3 | C4 | N7 | C1 | 49.6° | 67.9° |
| C3 | C4 | N7 | C6 | 75.7° | 59.7° |
| C4 | C3 | H18 | H19 | 119.2° | 119.5° |
| C35 | C3 | C4 | N7 | 23.3° | 49.2° |
| C3 | C35 | C34 | C30 | 175.8° | 179.8° |
| C3 | C35 | C34 | C33 | 178.3° | 179.6° |
| C3 | C35 | C30 | C1 | 7.3° | 0.8° |
| C3 | C35 | C30 | C31 | 177.8° | 179.6° |
| C3 | C35 | C34 | H1 | 1.7° | 0.3° |
| C35 | C3 | C4 | H17 | 87.7° | 72.2° |
| C35 | C3 | H18 | H19 | 119.1° | 119.4° |
| C40 | C5 | C6 | N7 | 43.9° | 47.2° |
| C40 | C5 | C6 | H10 | 120.7° | 120.3° |
| C40 | C5 | C6 | H11 | 120.6° | 120.3° |
| C5 | C40 | C45 | H9 | 1.6° | 0.6° |
| C40 | C5 | H10 | H11 | 118.0° | 119.5° |
| C40 | C5 | C6 | H12 | 164.0° | 72.5° |
| C40 | C5 | C6 | H13 | 76.2° | 166.9° |
| C4 | N7 | C1 | C6 | 114.2° | 126.0° |
| C4 | N7 | C6 | C5 | 69.6° | 72.5° |
| C4 | N7 | C1 | C30 | 53.2° | 49.3° |
| C4 | N7 | C6 | H12 | 170.3° | 47.2° |
| C4 | N7 | C6 | H13 | 50.5° | 167.8° |
| C4 | N7 | C1 | H15 | 173.9° | 71.2° |
| C4 | N7 | C1 | H16 | 67.6° | 169.8° |
| N7 | C4 | C3 | H18 | 143.5° | 169.5° |
| N7 | C4 | C3 | H19 | 97.0° | 71.1° |
| C35 | C34 | C33 | H1 | 180.0° | 180.0° |
| C35 | C34 | C33 | C32 | 0.0° | 0.0° |
| C34 | C35 | C30 | C1 | 177.1° | 179.3° |
| C34 | C35 | C30 | C31 | 6.6° | 0.3° |
| C34 | C35 | C3 | H18 | 63.6° | 42.0° |
| C34 | C35 | C3 | H19 | 55.9° | 77.5° |
| C35 | C34 | C33 | H20 | 180.0° | 180.0° |
| C30 | C35 | C34 | C33 | 2.5° | 0.2° |
| C35 | C30 | C1 | N7 | 35.5° | 15.5° |
| C35 | C30 | C1 | C31 | 170.5° | 179.6° |
| C35 | C30 | C31 | C32 | 8.0° | 0.1° |
| C35 | C30 | C31 | O37 | 176.2° | 179.9° |
| C30 | C35 | C34 | H1 | 177.5° | 179.8° |
| C35 | C30 | C1 | H15 | 156.2° | 105.0° |
| C35 | C30 | C1 | H16 | 85.3° | 136.0° |
| C30 | C35 | C3 | H18 | 120.9° | 138.2° |
| C30 | C35 | C3 | H19 | 119.7° | 102.4° |
| C34 | C33 | C32 | H20 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 1.3° | 0.2° |
| C34 | C33 | C32 | O36 | 178.5° | 179.8° |
| C1 | N7 | C6 | C5 | 172.7° | 160.5° |
| N7 | C1 | C30 | H15 | 120.7° | 120.5° |
| N7 | C1 | C30 | H16 | 120.8° | 120.5° |
| N7 | C1 | C30 | C31 | 154.0° | 164.9° |
| C1 | N7 | C6 | H12 | 52.6° | 79.8° |
| C1 | N7 | C6 | H13 | 67.2° | 40.8° |
| N7 | C1 | H15 | H16 | 117.6° | 119.0° |
| C1 | N7 | C4 | H17 | 61.3° | 54.0° |
| N7 | C6 | C5 | H12 | 120.1° | 119.7° |
| N7 | C6 | C5 | H13 | 120.1° | 119.7° |
| C6 | N7 | C1 | C30 | 61.0° | 76.7° |
| N7 | C6 | C5 | H10 | 164.5° | 167.4° |
| N7 | C6 | C5 | H11 | 76.7° | 73.2° |
| N7 | C6 | H12 | H13 | 119.7° | 120.6° |
| C6 | N7 | C1 | H15 | 59.7° | 162.8° |
| C6 | N7 | C1 | H16 | 178.2° | 43.8° |
| C6 | N7 | C4 | H17 | 173.4° | 178.3° |
| C6 | C5 | H10 | H11 | 118.1° | 119.5° |
| C5 | C6 | H12 | H13 | 119.7° | 120.7° |
| C33 | C32 | C31 | C30 | 5.4° | 0.1° |
| C33 | C32 | C31 | O36 | 179.8° | 180.0° |
| C33 | C32 | C31 | O37 | 178.9° | 179.9° |
| C33 | C32 | O36 | C39 | 18.9° | 0.1° |
| C32 | C33 | C34 | H1 | 180.0° | 180.0° |
| C1 | C30 | C31 | C32 | 178.2° | 179.5° |
| C1 | C30 | C31 | O37 | 6.0° | 0.5° |
| C30 | C1 | H15 | H16 | 117.6° | 119.0° |
| C30 | C31 | C32 | O37 | 175.7° | 180.0° |
| C30 | C31 | C32 | O36 | 174.4° | 179.9° |
| C30 | C31 | O37 | C38 | 109.2° | 90.1° |
| C31 | C30 | C1 | H15 | 33.3° | 74.5° |
| C31 | C30 | C1 | H16 | 85.2° | 44.5° |
| C31 | C32 | O36 | C39 | 161.3° | 180.0° |
| C32 | C31 | O37 | C38 | 66.6° | 89.9° |
| C31 | C32 | C33 | H20 | 178.7° | 179.8° |
| O37 | C31 | C32 | O36 | 1.3° | 0.1° |
| C31 | O37 | C38 | H24 | 180.0° | 180.0° |
| C31 | O37 | C38 | H25 | 60.0° | 60.0° |
| C31 | O37 | C38 | H26 | 60.0° | 59.9° |
| O36 | C32 | C33 | H20 | 1.5° | 0.2° |
| C32 | O36 | C39 | H21 | 180.0° | 180.0° |
| C32 | O36 | C39 | H22 | 60.0° | 60.0° |
| C32 | O36 | C39 | H23 | 60.0° | 59.9° |
| O36 | C39 | H21 | H22 | 120.0° | 120.0° |
| O36 | C39 | H21 | H23 | 120.0° | 120.0° |
| O36 | C39 | H22 | H23 | 120.0° | 120.0° |
| O37 | C38 | H24 | H25 | 120.0° | 119.9° |
| O37 | C38 | H24 | H26 | 120.0° | 120.1° |
| O37 | C38 | H25 | H26 | 120.0° | 120.0° |
| H1 | C34 | C33 | H20 | 0.0° | 0.0° |
| H2 | C49 | H3 | H4 | 120.0° | 120.0° |
| H6 | C48 | H7 | H8 | 120.0° | 120.0° |
| H10 | C5 | C6 | H12 | 75.4° | 47.8° |
| H10 | C5 | C6 | H13 | 44.4° | 72.9° |
| H11 | C5 | C6 | H12 | 43.4° | 167.2° |
| H11 | C5 | C6 | H13 | 163.2° | 46.5° |
| H17 | C4 | C3 | H18 | 32.5° | 48.0° |
| H17 | C4 | C3 | H19 | 152.0° | 167.5° |
| H21 | C39 | H22 | H23 | 120.0° | 120.0° |
| H24 | C38 | H25 | H26 | 120.0° | 120.0° |
