PNV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N4 | sing | 1.35Å | 1.34Å | |
| C3 | O18 | doub | 1.21Å | 1.22Å | |
| N4 | C5 | sing | 1.46Å | 1.48Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C8 | sing | 1.53Å | 1.56Å | |
| O17 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N7 | sing | 1.36Å | 1.32Å | |
| C8 | N7 | sing | 1.47Å | 1.45Å | |
| C8 | S11 | sing | 1.83Å | 1.77Å | |
| N7 | C9 | sing | 1.47Å | 1.47Å | |
| S11 | C10 | sing | 1.84Å | 1.78Å | |
| C9 | C10 | sing | 1.55Å | 1.56Å | |
| C9 | C13 | sing | 1.51Å | 1.52Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | O16 | doub | 1.21Å | 1.26Å | |
| C13 | O14 | sing | 1.34Å | 1.26Å | |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O14 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C21 | C22 | H3 | 120.0° | 119.9° |
| C22 | C21 | H4 | 119.9° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.1° |
| C22 | C23 | H2 | 120.1° | 119.9° |
| C23 | C22 | H3 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.7° | 119.9° |
| C20 | C21 | H4 | 119.9° | 119.9° |
| C21 | C20 | H5 | 119.7° | 120.1° |
| C23 | C24 | C19 | 121.2° | 119.9° |
| C23 | C24 | H1 | 119.4° | 120.0° |
| C24 | C23 | H2 | 120.1° | 120.0° |
| C20 | C19 | C24 | 118.3° | 119.9° |
| C20 | C19 | O1 | 118.7° | 120.1° |
| C19 | C20 | H5 | 119.6° | 120.0° |
| C24 | C19 | O1 | 123.0° | 120.1° |
| C19 | C24 | H1 | 119.4° | 120.1° |
| C19 | O1 | C2 | 127.2° | 117.0° |
| O1 | C2 | C3 | 116.2° | 109.5° |
| O1 | C2 | H6 | 107.8° | 109.5° |
| O1 | C2 | H7 | 107.8° | 109.4° |
| C2 | C3 | N4 | 113.0° | 120.0° |
| C2 | C3 | O18 | 121.0° | 120.0° |
| C3 | C2 | H6 | 107.8° | 109.5° |
| C3 | C2 | H7 | 107.8° | 109.5° |
| N4 | C3 | O18 | 126.0° | 120.0° |
| C3 | N4 | C5 | 137.5° | 120.0° |
| C3 | N4 | H8 | 111.3° | 120.0° |
| N4 | C5 | C6 | 125.8° | 113.4° |
| N4 | C5 | C8 | 115.1° | 113.4° |
| C5 | N4 | H8 | 111.2° | 120.0° |
| N4 | C5 | H9 | 109.2° | 112.7° |
| C6 | C5 | C8 | 87.1° | 88.6° |
| C5 | C6 | O17 | 133.0° | 135.5° |
| C5 | C6 | N7 | 90.3° | 89.0° |
| C6 | C5 | H9 | 109.0° | 113.3° |
| C5 | C8 | N7 | 83.6° | 84.3° |
| C5 | C8 | S11 | 125.5° | 114.5° |
| C8 | C5 | H9 | 108.3° | 113.3° |
| C5 | C8 | H10 | 116.4° | 116.1° |
| O17 | C6 | N7 | 136.6° | 135.5° |
| C6 | N7 | C8 | 98.8° | 96.8° |
| C6 | N7 | C9 | 137.2° | 116.7° |
| N7 | C8 | S11 | 92.4° | 105.1° |
| C8 | N7 | C9 | 123.0° | 114.8° |
| N7 | C8 | H10 | 118.5° | 116.7° |
| C8 | S11 | C10 | 98.3° | 94.7° |
| S11 | C8 | H10 | 113.0° | 115.7° |
| N7 | C9 | C10 | 103.3° | 110.4° |
| N7 | C9 | C13 | 116.5° | 109.3° |
| N7 | C9 | H17 | 105.7° | 109.3° |
| S11 | C10 | C9 | 102.4° | 99.9° |
| S11 | C10 | C15 | 109.6° | 111.3° |
| S11 | C10 | C12 | 108.8° | 111.3° |
| C10 | C9 | C13 | 120.0° | 109.3° |
| C9 | C10 | C15 | 112.3° | 111.3° |
| C9 | C10 | C12 | 115.9° | 111.4° |
| C10 | C9 | H17 | 104.8° | 109.3° |
| C9 | C13 | O16 | 117.5° | 120.0° |
| C9 | C13 | O14 | 121.4° | 119.9° |
| C13 | C9 | H17 | 105.2° | 109.3° |
| C15 | C10 | C12 | 107.7° | 111.2° |
| C10 | C15 | H14 | 109.5° | 109.5° |
| C10 | C15 | H15 | 109.5° | 109.5° |
| C10 | C15 | H16 | 109.5° | 109.4° |
| C10 | C12 | H11 | 109.5° | 109.5° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H13 | 109.5° | 109.5° |
| O16 | C13 | O14 | 121.1° | 120.0° |
| C13 | O14 | H18 | 109.5° | 116.9° |
| H6 | C2 | H7 | 109.4° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C22 | C23 | H2 | 179.6° | 180.0° |
| C22 | C21 | C20 | H5 | 179.5° | 180.0° |
| C23 | C22 | C21 | C20 | 0.6° | 0.0° |
| C22 | C23 | C24 | H2 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.2° | 0.0° |
| C22 | C23 | C24 | H1 | 179.8° | 179.7° |
| C23 | C22 | C21 | H4 | 179.5° | 180.0° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.3° | 0.0° |
| C21 | C20 | C19 | O1 | 179.6° | 179.7° |
| C20 | C21 | C22 | H3 | 179.4° | 179.9° |
| C23 | C24 | C19 | C20 | 0.1° | 0.0° |
| C23 | C24 | C19 | H1 | 180.0° | 179.7° |
| C23 | C24 | C19 | O1 | 179.7° | 179.7° |
| C24 | C23 | C22 | H3 | 179.6° | 179.9° |
| C20 | C19 | C24 | O1 | 179.8° | 179.7° |
| C20 | C19 | O1 | C2 | 165.9° | 0.3° |
| C20 | C19 | C24 | H1 | 179.9° | 179.7° |
| C19 | C20 | C21 | H4 | 179.5° | 180.0° |
| C24 | C19 | O1 | C2 | 13.9° | 180.0° |
| C19 | C24 | C23 | H2 | 179.8° | 180.0° |
| C24 | C19 | C20 | H5 | 179.7° | 180.0° |
| C19 | O1 | C2 | C3 | 80.6° | 180.0° |
| O1 | C19 | C24 | H1 | 0.3° | 0.0° |
| O1 | C19 | C20 | H5 | 0.4° | 0.3° |
| C19 | O1 | C2 | H6 | 40.4° | 60.0° |
| C19 | O1 | C2 | H7 | 158.4° | 60.0° |
| O1 | C2 | C3 | H6 | 121.0° | 120.0° |
| O1 | C2 | C3 | H7 | 121.0° | 120.0° |
| O1 | C2 | C3 | N4 | 102.4° | 180.0° |
| O1 | C2 | C3 | O18 | 79.2° | 0.1° |
| O1 | C2 | H6 | H7 | 116.9° | 119.9° |
| C2 | C3 | N4 | O18 | 178.3° | 179.9° |
| C2 | C3 | N4 | C5 | 179.6° | 180.0° |
| C3 | C2 | H6 | H7 | 116.9° | 120.0° |
| C2 | C3 | N4 | H8 | 0.4° | 0.1° |
| C3 | N4 | C5 | H8 | 180.0° | 180.0° |
| C3 | N4 | C5 | C6 | 39.8° | 104.5° |
| C3 | N4 | C5 | C8 | 65.8° | 156.3° |
| N4 | C3 | C2 | H6 | 18.6° | 60.0° |
| N4 | C3 | C2 | H7 | 136.6° | 60.0° |
| C3 | N4 | C5 | H9 | 172.3° | 25.9° |
| O18 | C3 | N4 | C5 | 1.3° | 0.1° |
| O18 | C3 | C2 | H6 | 159.8° | 120.1° |
| O18 | C3 | C2 | H7 | 41.8° | 120.0° |
| O18 | C3 | N4 | H8 | 178.7° | 180.0° |
| N4 | C5 | C6 | C8 | 119.1° | 115.0° |
| N4 | C5 | C6 | H9 | 132.6° | 130.2° |
| N4 | C5 | C8 | H9 | 122.5° | 130.1° |
| N4 | C5 | C6 | O17 | 67.7° | 73.3° |
| N4 | C5 | C6 | N7 | 115.7° | 106.7° |
| N4 | C5 | C8 | N7 | 125.3° | 107.3° |
| N4 | C5 | C8 | S11 | 37.0° | 3.2° |
| N4 | C5 | C8 | H10 | 116.0° | 135.6° |
| C6 | C5 | C8 | H9 | 109.0° | 114.9° |
| C5 | C6 | O17 | N7 | 175.1° | 180.0° |
| C6 | C5 | C8 | N7 | 3.2° | 7.7° |
| C6 | C5 | C8 | S11 | 91.5° | 111.8° |
| C5 | C6 | N7 | C9 | 164.9° | 113.6° |
| C6 | C5 | N4 | H8 | 140.2° | 75.5° |
| C6 | C5 | C8 | H10 | 115.4° | 109.4° |
| C8 | C5 | C6 | O17 | 173.1° | 171.7° |
| C5 | C8 | N7 | S11 | 125.5° | 113.9° |
| C5 | C8 | N7 | H10 | 116.6° | 116.4° |
| C5 | C8 | S11 | H10 | 153.8° | 139.0° |
| C5 | C8 | N7 | C9 | 167.2° | 115.0° |
| C5 | C8 | S11 | C10 | 124.3° | 112.4° |
| C8 | C5 | N4 | H8 | 114.2° | 23.6° |
| O17 | C6 | N7 | C8 | 172.6° | 171.4° |
| O17 | C6 | N7 | C9 | 18.7° | 66.4° |
| O17 | C6 | C5 | H9 | 64.8° | 56.8° |
| C6 | N7 | C8 | C9 | 170.9° | 123.6° |
| C6 | N7 | C8 | S11 | 129.2° | 122.4° |
| C6 | N7 | C9 | C10 | 146.4° | 138.1° |
| C6 | N7 | C9 | C13 | 79.8° | 101.7° |
| N7 | C6 | C5 | H9 | 111.8° | 123.2° |
| C6 | N7 | C8 | H10 | 112.9° | 107.8° |
| C6 | N7 | C9 | H17 | 36.6° | 17.8° |
| N7 | C8 | S11 | H10 | 122.4° | 130.3° |
| N7 | C8 | S11 | C10 | 40.5° | 21.8° |
| C8 | N7 | C9 | C10 | 20.3° | 25.9° |
| C8 | N7 | C9 | C13 | 113.6° | 146.1° |
| N7 | C8 | C5 | H9 | 112.2° | 122.6° |
| C8 | N7 | C9 | H17 | 130.0° | 94.4° |
| S11 | C8 | N7 | C9 | 41.7° | 1.2° |
| C8 | S11 | C10 | C9 | 34.5° | 33.9° |
| C8 | S11 | C10 | C15 | 153.8° | 151.6° |
| C8 | S11 | C10 | C12 | 88.6° | 83.8° |
| S11 | C8 | C5 | H9 | 159.5° | 133.3° |
| N7 | C9 | C10 | S11 | 13.6° | 38.4° |
| N7 | C9 | C10 | C13 | 131.8° | 120.2° |
| N7 | C9 | C10 | H17 | 110.4° | 120.2° |
| N7 | C9 | C13 | H17 | 116.7° | 119.5° |
| N7 | C9 | C10 | C15 | 131.1° | 156.1° |
| N7 | C9 | C10 | C12 | 104.6° | 79.2° |
| N7 | C9 | C13 | O16 | 83.9° | 18.5° |
| N7 | C9 | C13 | O14 | 96.6° | 161.4° |
| C9 | N7 | C8 | H10 | 76.2° | 128.6° |
| S11 | C10 | C9 | C15 | 117.5° | 117.6° |
| S11 | C10 | C9 | C12 | 118.2° | 117.6° |
| S11 | C10 | C9 | C13 | 145.4° | 158.7° |
| S11 | C10 | C15 | C12 | 118.2° | 124.7° |
| C10 | S11 | C8 | H10 | 81.9° | 108.5° |
| S11 | C10 | C12 | H11 | 180.0° | 61.5° |
| S11 | C10 | C12 | H12 | 60.0° | 178.6° |
| S11 | C10 | C12 | H13 | 60.0° | 58.5° |
| S11 | C10 | C15 | H14 | 180.0° | 58.5° |
| S11 | C10 | C15 | H15 | 60.0° | 178.6° |
| S11 | C10 | C15 | H16 | 60.0° | 61.5° |
| S11 | C10 | C9 | H17 | 96.8° | 81.8° |
| C10 | C9 | C13 | H17 | 117.5° | 119.6° |
| C9 | C10 | C15 | C12 | 128.7° | 124.8° |
| C10 | C9 | C13 | O16 | 150.3° | 102.4° |
| C10 | C9 | C13 | O14 | 29.2° | 77.7° |
| C9 | C10 | C12 | H11 | 65.4° | 172.0° |
| C9 | C10 | C12 | H12 | 54.6° | 68.1° |
| C9 | C10 | C12 | H13 | 174.6° | 52.0° |
| C9 | C10 | C15 | H14 | 66.9° | 52.0° |
| C9 | C10 | C15 | H15 | 173.1° | 68.1° |
| C9 | C10 | C15 | H16 | 53.1° | 172.0° |
| C13 | C9 | C10 | C15 | 97.1° | 83.7° |
| C13 | C9 | C10 | C12 | 27.2° | 41.0° |
| C9 | C13 | O16 | O14 | 179.5° | 180.0° |
| C9 | C13 | O14 | H18 | 179.6° | 180.0° |
| C15 | C10 | C12 | H11 | 61.3° | 63.2° |
| C15 | C10 | C12 | H12 | 178.8° | 56.7° |
| C15 | C10 | C12 | H13 | 58.7° | 176.7° |
| C10 | C15 | H14 | H15 | 120.0° | 120.0° |
| C10 | C15 | H14 | H16 | 120.0° | 120.0° |
| C10 | C15 | H15 | H16 | 120.0° | 119.9° |
| C15 | C10 | C9 | H17 | 20.6° | 35.8° |
| C10 | C12 | H11 | H12 | 120.0° | 119.9° |
| C10 | C12 | H11 | H13 | 120.0° | 120.1° |
| C10 | C12 | H12 | H13 | 120.0° | 120.1° |
| C12 | C10 | C15 | H14 | 61.8° | 176.8° |
| C12 | C10 | C15 | H15 | 58.2° | 56.7° |
| C12 | C10 | C15 | H16 | 178.2° | 63.2° |
| C12 | C10 | C9 | H17 | 144.9° | 160.6° |
| O16 | C13 | C9 | H17 | 32.8° | 138.1° |
| O16 | C13 | O14 | H18 | 0.0° | 0.1° |
| O14 | C13 | C9 | H17 | 146.8° | 41.9° |
| H1 | C24 | C23 | H2 | 0.2° | 0.3° |
| H2 | C23 | C22 | H3 | 0.4° | 0.1° |
| H3 | C22 | C21 | H4 | 0.5° | 0.1° |
| H4 | C21 | C20 | H5 | 0.5° | 0.0° |
| H8 | N4 | C5 | H9 | 7.7° | 154.0° |
| H9 | C5 | C8 | H10 | 6.4° | 5.5° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
