PVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C | sing | 1.36Å | 1.37Å | |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.32Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N | sing | 1.47Å | 1.50Å | |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.70Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.43Å | |
| C11 | N1 | sing | 1.39Å | 1.38Å | |
| C11 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.53Å | |
| N1 | C10 | sing | 1.35Å | 1.37Å | |
| N | C8 | sing | 1.47Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C14 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | O | doub | 1.21Å | 1.23Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | 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 | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O2 | C | 118.0° | 117.0° |
| O2 | C16 | H19 | 109.5° | 109.5° |
| O2 | C16 | H20 | 109.5° | 109.5° |
| O2 | C16 | H21 | 109.5° | 109.4° |
| O2 | C | C5 | 125.2° | 120.2° |
| O2 | C | C1 | 115.3° | 120.2° |
| C | C5 | C4 | 120.8° | 120.4° |
| C5 | C | C1 | 119.4° | 119.6° |
| C | C5 | H1 | 119.6° | 119.8° |
| C5 | C4 | C6 | 117.9° | 118.4° |
| C5 | C4 | C3 | 119.7° | 119.9° |
| C4 | C5 | H1 | 119.6° | 119.8° |
| C | C1 | O1 | 115.6° | 120.1° |
| C | C1 | C2 | 119.7° | 119.7° |
| C4 | C6 | C7 | 112.5° | 110.0° |
| C6 | C4 | C3 | 122.2° | 121.7° |
| C4 | C6 | H2 | 108.7° | 109.4° |
| C4 | C6 | H3 | 108.7° | 109.4° |
| C6 | C7 | N | 109.4° | 108.5° |
| C7 | C6 | H2 | 108.7° | 109.3° |
| C7 | C6 | H3 | 108.7° | 109.4° |
| C6 | C7 | H5 | 109.5° | 109.6° |
| C6 | C7 | H6 | 109.5° | 109.6° |
| C4 | C3 | C2 | 119.2° | 119.8° |
| C4 | C3 | C8 | 121.6° | 121.8° |
| N2 | C13 | C12 | 116.4° | 114.6° |
| C13 | N2 | C11 | 109.4° | 116.9° |
| N2 | C13 | H10 | 121.8° | 122.7° |
| C13 | C12 | S | 110.3° | 108.1° |
| C13 | C12 | H9 | 124.9° | 125.9° |
| C12 | C13 | H10 | 121.8° | 122.7° |
| N2 | C11 | N1 | 120.1° | 124.9° |
| N2 | C11 | S | 114.8° | 110.1° |
| C7 | N | C8 | 115.9° | 110.3° |
| N | C7 | H5 | 109.5° | 109.7° |
| N | C7 | H6 | 109.5° | 109.7° |
| C7 | N | H17 | 107.8° | 111.1° |
| O1 | C1 | C2 | 124.7° | 120.1° |
| C1 | O1 | C15 | 117.8° | 117.0° |
| C1 | C2 | C3 | 121.1° | 120.4° |
| C1 | C2 | H22 | 119.4° | 119.8° |
| C12 | S | C11 | 89.0° | 90.3° |
| S | C12 | H9 | 124.8° | 126.0° |
| O1 | C15 | H14 | 109.5° | 109.4° |
| O1 | C15 | H15 | 109.5° | 109.5° |
| O1 | C15 | H16 | 109.5° | 109.5° |
| N1 | C11 | S | 125.0° | 125.0° |
| C11 | N1 | C10 | 125.1° | 120.0° |
| C11 | N1 | H4 | 117.4° | 120.0° |
| C2 | C3 | C8 | 119.2° | 118.3° |
| C3 | C2 | H22 | 119.5° | 119.8° |
| C3 | C8 | N | 111.4° | 110.5° |
| C3 | C8 | C9 | 110.6° | 109.3° |
| C3 | C8 | C14 | 111.3° | 109.3° |
| N1 | C10 | C9 | 114.8° | 120.0° |
| N1 | C10 | O | 123.4° | 120.0° |
| C10 | N1 | H4 | 117.4° | 120.0° |
| N | C8 | C9 | 107.3° | 109.3° |
| N | C8 | C14 | 107.0° | 109.2° |
| C8 | N | H17 | 107.9° | 111.0° |
| C9 | C8 | C14 | 109.1° | 109.3° |
| C8 | C9 | C10 | 126.3° | 109.5° |
| C8 | C9 | H7 | 105.1° | 109.4° |
| C8 | C9 | H8 | 105.1° | 109.5° |
| C8 | C14 | H11 | 109.5° | 109.5° |
| C8 | C14 | H12 | 109.5° | 109.5° |
| C8 | C14 | H13 | 109.5° | 109.4° |
| C9 | C10 | O | 121.9° | 120.0° |
| C10 | C9 | H7 | 105.2° | 109.5° |
| C10 | C9 | H8 | 105.1° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.3° |
| H5 | C7 | H6 | 109.4° | 109.8° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.4° | 109.5° |
| H14 | C15 | H16 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.4° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O2 | C | C5 | 1.3° | 0.1° |
| C16 | O2 | C | C1 | 178.3° | 180.0° |
| O2 | C16 | H19 | H20 | 120.0° | 120.0° |
| O2 | C16 | H19 | H21 | 120.0° | 120.0° |
| O2 | C16 | H20 | H21 | 120.0° | 119.9° |
| O2 | C | C5 | C1 | 179.7° | 179.9° |
| O2 | C | C5 | C4 | 179.0° | 179.9° |
| O2 | C | C1 | O1 | 1.0° | 0.0° |
| O2 | C | C1 | C2 | 179.9° | 179.9° |
| O2 | C | C5 | H1 | 0.9° | 0.1° |
| C | O2 | C16 | H19 | 180.0° | 60.0° |
| C | O2 | C16 | H20 | 60.0° | 60.0° |
| C | O2 | C16 | H21 | 60.0° | 180.0° |
| C | C5 | C4 | H1 | 180.0° | 179.9° |
| C | C5 | C4 | C6 | 174.0° | 179.6° |
| C | C5 | C4 | C3 | 1.8° | 0.1° |
| C5 | C | C1 | O1 | 179.3° | 179.9° |
| C5 | C | C1 | C2 | 0.2° | 0.2° |
| C4 | C5 | C | C1 | 0.6° | 0.1° |
| C5 | C4 | C6 | C3 | 175.7° | 179.7° |
| C5 | C4 | C6 | C7 | 157.3° | 163.3° |
| C5 | C4 | C3 | C2 | 2.1° | 0.2° |
| C5 | C4 | C3 | C8 | 177.0° | 179.5° |
| C5 | C4 | C6 | H2 | 36.8° | 76.6° |
| C5 | C4 | C6 | H3 | 82.3° | 43.1° |
| C | C1 | O1 | C2 | 179.0° | 179.9° |
| C | C1 | O1 | C15 | 174.1° | 180.0° |
| C | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C | C5 | H1 | 179.4° | 180.0° |
| C | C1 | C2 | H22 | 179.8° | 179.9° |
| C4 | C6 | C7 | H2 | 120.5° | 120.1° |
| C4 | C6 | C7 | H3 | 120.4° | 120.2° |
| C4 | C6 | C7 | N | 50.8° | 50.4° |
| C6 | C4 | C3 | C2 | 173.5° | 179.4° |
| C6 | C4 | C3 | C8 | 7.4° | 0.8° |
| C6 | C4 | C5 | H1 | 6.0° | 0.5° |
| C4 | C6 | H2 | H3 | 118.6° | 119.8° |
| C4 | C6 | C7 | H5 | 69.2° | 170.1° |
| C4 | C6 | C7 | H6 | 170.8° | 69.3° |
| C7 | C6 | C4 | C3 | 27.1° | 17.1° |
| C6 | C7 | N | H5 | 120.0° | 119.7° |
| C6 | C7 | N | H6 | 120.0° | 119.7° |
| C6 | C7 | N | C8 | 59.2° | 71.2° |
| C7 | C6 | H2 | H3 | 118.6° | 119.8° |
| C6 | C7 | H5 | H6 | 120.0° | 120.4° |
| C6 | C7 | N | H17 | 179.8° | 52.2° |
| C4 | C3 | C2 | C1 | 1.4° | 0.2° |
| C4 | C3 | C2 | C8 | 179.2° | 179.8° |
| C4 | C3 | C8 | N | 12.0° | 17.8° |
| C4 | C3 | C8 | C9 | 107.3° | 138.1° |
| C4 | C3 | C8 | C14 | 131.3° | 102.4° |
| C3 | C4 | C5 | H1 | 178.2° | 179.8° |
| C3 | C4 | C6 | H2 | 147.5° | 103.0° |
| C3 | C4 | C6 | H3 | 93.4° | 137.3° |
| C4 | C3 | C2 | H22 | 178.7° | 179.9° |
| N2 | C13 | C12 | H10 | 180.0° | 179.9° |
| N2 | C13 | C12 | S | 0.1° | 0.0° |
| C13 | N2 | C11 | N1 | 177.7° | 180.0° |
| C13 | N2 | C11 | S | 0.2° | 0.0° |
| N2 | C13 | C12 | H9 | 179.9° | 180.0° |
| C12 | C13 | N2 | C11 | 0.1° | 0.0° |
| C13 | C12 | S | H9 | 180.0° | 180.0° |
| C13 | C12 | S | C11 | 0.2° | 0.0° |
| N2 | C11 | S | C12 | 0.3° | 0.0° |
| N2 | C11 | N1 | S | 177.7° | 180.0° |
| N2 | C11 | N1 | C10 | 172.9° | 180.0° |
| N2 | C11 | N1 | H4 | 7.2° | 0.0° |
| C11 | N2 | C13 | H10 | 179.9° | 179.9° |
| C7 | N | C8 | C3 | 38.7° | 52.6° |
| C7 | N | C8 | H17 | 120.9° | 123.5° |
| C7 | N | C8 | C9 | 82.5° | 172.9° |
| C7 | N | C8 | C14 | 160.6° | 67.6° |
| N | C7 | C6 | H2 | 171.3° | 69.7° |
| N | C7 | C6 | H3 | 69.6° | 170.6° |
| N | C7 | H5 | H6 | 120.0° | 120.6° |
| O1 | C1 | C2 | C3 | 178.8° | 179.9° |
| C1 | O1 | C15 | H14 | 180.0° | 180.0° |
| C1 | O1 | C15 | H15 | 60.0° | 60.0° |
| C1 | O1 | C15 | H16 | 60.0° | 60.1° |
| O1 | C1 | C2 | H22 | 1.2° | 0.0° |
| C2 | C1 | O1 | C15 | 5.0° | 0.1° |
| C1 | C2 | C3 | H22 | 180.0° | 179.9° |
| C1 | C2 | C3 | C8 | 177.8° | 179.6° |
| C12 | S | C11 | N1 | 177.6° | 180.0° |
| S | C12 | C13 | H10 | 179.9° | 179.9° |
| O1 | C15 | H14 | H15 | 120.0° | 120.0° |
| O1 | C15 | H14 | H16 | 120.0° | 119.9° |
| O1 | C15 | H15 | H16 | 120.0° | 120.0° |
| C11 | N1 | C10 | H4 | 180.0° | 179.9° |
| C11 | N1 | C10 | C9 | 160.7° | 180.0° |
| C11 | N1 | C10 | O | 18.9° | 0.0° |
| S | C11 | N1 | C10 | 9.4° | 0.0° |
| S | C11 | N1 | H4 | 170.5° | 180.0° |
| C11 | S | C12 | H9 | 179.8° | 180.0° |
| C2 | C3 | C8 | N | 168.8° | 162.4° |
| C2 | C3 | C8 | C9 | 71.9° | 42.1° |
| C2 | C3 | C8 | C14 | 49.5° | 77.4° |
| C3 | C8 | N | C9 | 121.2° | 120.3° |
| C3 | C8 | N | C14 | 121.9° | 120.2° |
| C3 | C8 | C9 | C14 | 122.7° | 119.5° |
| C3 | C8 | C9 | C10 | 47.6° | 179.5° |
| C3 | C8 | C9 | H7 | 74.6° | 59.5° |
| C3 | C8 | C9 | H8 | 169.9° | 60.5° |
| C3 | C8 | C14 | H11 | 180.0° | 179.5° |
| C3 | C8 | C14 | H12 | 60.0° | 60.5° |
| C3 | C8 | C14 | H13 | 60.0° | 59.5° |
| C3 | C8 | N | H17 | 159.6° | 70.8° |
| C8 | C3 | C2 | H22 | 2.1° | 0.3° |
| N1 | C10 | C9 | C8 | 119.9° | 180.0° |
| N1 | C10 | C9 | O | 179.6° | 180.0° |
| N1 | C10 | C9 | H7 | 2.3° | 60.0° |
| N1 | C10 | C9 | H8 | 117.8° | 60.0° |
| N | C8 | C9 | C14 | 115.6° | 119.5° |
| N | C8 | C9 | C10 | 169.3° | 59.5° |
| C8 | N | C7 | H5 | 60.8° | 169.1° |
| C8 | N | C7 | H6 | 179.2° | 48.4° |
| N | C8 | C9 | H7 | 47.1° | 179.5° |
| N | C8 | C9 | H8 | 68.4° | 60.5° |
| N | C8 | C14 | H11 | 58.1° | 59.6° |
| N | C8 | C14 | H12 | 62.0° | 60.5° |
| N | C8 | C14 | H13 | 178.0° | 179.6° |
| C8 | C9 | C10 | H7 | 122.2° | 120.0° |
| C8 | C9 | C10 | H8 | 122.2° | 120.0° |
| C8 | C9 | C10 | O | 59.6° | 0.1° |
| C8 | C9 | H7 | H8 | 112.4° | 120.0° |
| C9 | C8 | C14 | H11 | 57.7° | 59.9° |
| C9 | C8 | C14 | H12 | 177.7° | 180.0° |
| C9 | C8 | C14 | H13 | 62.3° | 60.1° |
| C9 | C8 | N | H17 | 38.4° | 49.5° |
| C14 | C8 | C9 | C10 | 75.1° | 59.9° |
| C14 | C8 | C9 | H7 | 162.7° | 60.1° |
| C14 | C8 | C9 | H8 | 47.2° | 180.0° |
| C8 | C14 | H11 | H12 | 120.0° | 120.0° |
| C8 | C14 | H11 | H13 | 120.0° | 120.0° |
| C8 | C14 | H12 | H13 | 120.0° | 119.9° |
| C14 | C8 | N | H17 | 78.5° | 169.0° |
| C9 | C10 | N1 | H4 | 19.3° | 0.0° |
| C10 | C9 | H7 | H8 | 112.5° | 120.0° |
| O | C10 | N1 | H4 | 161.1° | 180.0° |
| O | C10 | C9 | H7 | 178.1° | 120.0° |
| O | C10 | C9 | H8 | 62.6° | 120.0° |
| H2 | C6 | C7 | H5 | 51.2° | 50.0° |
| H2 | C6 | C7 | H6 | 68.7° | 170.5° |
| H3 | C6 | C7 | H5 | 170.3° | 69.7° |
| H3 | C6 | C7 | H6 | 50.4° | 50.8° |
| H5 | C7 | N | H17 | 60.2° | 67.5° |
| H6 | C7 | N | H17 | 59.8° | 171.9° |
| H9 | C12 | C13 | H10 | 0.1° | 0.1° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H19 | C16 | H20 | H21 | 119.9° | 120.0° |
