ZPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| O3 | S | doub | 1.42Å | 1.40Å | |
| S | O4 | doub | 1.42Å | 1.42Å | |
| S | C11 | sing | 1.76Å | 1.76Å | |
| C19 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| F | C18 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| O | C17 | doub | 1.21Å | 1.30Å | |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | N1 | sing | 1.35Å | 1.35Å | |
| C15 | O2 | doub | 1.22Å | 1.23Å | |
| C17 | O1 | sing | 1.34Å | 1.22Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| N1 | C16 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C7 | C8 | H9 | 120.3° | 120.0° |
| C8 | C7 | H21 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | H9 | 120.3° | 120.0° |
| C8 | C9 | H10 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C7 | C6 | H8 | 119.8° | 120.0° |
| C6 | C7 | H21 | 120.0° | 120.0° |
| C9 | C10 | C5 | 120.9° | 120.0° |
| C10 | C9 | H10 | 119.6° | 120.0° |
| C9 | C10 | H11 | 119.5° | 120.0° |
| C6 | C5 | C10 | 118.3° | 120.0° |
| C6 | C5 | C4 | 122.1° | 120.0° |
| C5 | C6 | H8 | 119.9° | 119.9° |
| C10 | C5 | C4 | 119.5° | 120.0° |
| C5 | C10 | H11 | 119.5° | 120.0° |
| C5 | C4 | C | 110.6° | 109.5° |
| C5 | C4 | C3 | 112.6° | 109.5° |
| C5 | C4 | H7 | 108.0° | 109.4° |
| C | C4 | C3 | 109.5° | 109.5° |
| C4 | C | C1 | 110.0° | 109.3° |
| C | C4 | H7 | 108.0° | 109.5° |
| C4 | C | H19 | 109.3° | 109.5° |
| C4 | C | H20 | 109.4° | 109.5° |
| C4 | C3 | C2 | 112.0° | 109.3° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C4 | C3 | H6 | 108.8° | 109.5° |
| C3 | C4 | H7 | 108.0° | 109.4° |
| C | C1 | N | 111.8° | 108.7° |
| C | C1 | H1 | 108.9° | 109.6° |
| C | C1 | H2 | 108.9° | 109.8° |
| C1 | C | H19 | 109.3° | 109.6° |
| C1 | C | H20 | 109.3° | 109.5° |
| C3 | C2 | N | 106.9° | 108.8° |
| C3 | C2 | H3 | 110.1° | 109.6° |
| C3 | C2 | H4 | 110.1° | 109.7° |
| C2 | C3 | H5 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C1 | N | C2 | 113.5° | 118.7° |
| C1 | N | S | 116.1° | 120.6° |
| N | C1 | H1 | 108.9° | 109.6° |
| N | C1 | H2 | 108.9° | 109.5° |
| C2 | N | S | 116.4° | 120.6° |
| N | C2 | H3 | 110.1° | 109.6° |
| N | C2 | H4 | 110.1° | 109.6° |
| N | S | O3 | 106.1° | 106.4° |
| N | S | O4 | 106.3° | 106.4° |
| N | S | C11 | 106.0° | 107.2° |
| O3 | S | O4 | 124.9° | 123.1° |
| O3 | S | C11 | 107.0° | 106.4° |
| O4 | S | C11 | 105.2° | 106.4° |
| S | C11 | C19 | 118.4° | 119.9° |
| S | C11 | C12 | 118.7° | 119.8° |
| C11 | C19 | C18 | 116.1° | 120.1° |
| C19 | C11 | C12 | 122.5° | 120.4° |
| C11 | C19 | H16 | 122.0° | 119.9° |
| C19 | C18 | F | 116.4° | 120.1° |
| C19 | C18 | C14 | 124.2° | 119.8° |
| C18 | C19 | H16 | 122.0° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| F | C18 | C14 | 119.4° | 120.1° |
| C12 | C13 | C14 | 119.9° | 119.8° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C18 | C14 | C13 | 117.3° | 119.7° |
| C18 | C14 | C15 | 127.8° | 120.2° |
| O | C17 | O1 | 124.5° | 120.0° |
| O | C17 | C16 | 113.7° | 120.0° |
| C13 | C14 | C15 | 114.8° | 120.1° |
| C14 | C13 | H13 | 120.0° | 120.1° |
| C14 | C15 | N1 | 118.3° | 120.0° |
| C14 | C15 | O2 | 121.2° | 120.0° |
| N1 | C15 | O2 | 120.2° | 120.0° |
| C15 | N1 | C16 | 121.1° | 120.0° |
| C15 | N1 | H18 | 119.5° | 120.0° |
| O1 | C17 | C16 | 121.6° | 120.0° |
| C17 | O1 | H17 | 109.5° | 116.9° |
| C17 | C16 | N1 | 117.3° | 109.5° |
| C17 | C16 | H14 | 107.5° | 109.4° |
| C17 | C16 | H15 | 107.5° | 109.5° |
| N1 | C16 | H14 | 107.5° | 109.5° |
| N1 | C16 | H15 | 107.5° | 109.5° |
| C16 | N1 | H18 | 119.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H3 | C2 | H4 | 109.4° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C7 | C6 | H21 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 2.4° | 0.3° |
| C8 | C7 | C6 | C5 | 1.5° | 0.1° |
| C8 | C7 | C6 | H8 | 178.5° | 180.0° |
| C7 | C8 | C9 | H10 | 177.6° | 180.0° |
| C9 | C8 | C7 | C6 | 3.4° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | C5 | 0.5° | 0.0° |
| C8 | C9 | C10 | H11 | 179.5° | 180.0° |
| C9 | C8 | C7 | H21 | 176.6° | 180.0° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 1.4° | 0.4° |
| C7 | C6 | C5 | C4 | 178.8° | 180.0° |
| C6 | C7 | C8 | H9 | 176.6° | 180.0° |
| C9 | C10 | C5 | C6 | 2.4° | 0.3° |
| C9 | C10 | C5 | H11 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 179.9° | 180.0° |
| C10 | C9 | C8 | H9 | 177.6° | 180.0° |
| C6 | C5 | C10 | C4 | 177.5° | 179.7° |
| C6 | C5 | C4 | C | 54.4° | 120.1° |
| C6 | C5 | C4 | C3 | 68.3° | 119.9° |
| C6 | C5 | C4 | H7 | 172.5° | 0.1° |
| C6 | C5 | C10 | H11 | 177.6° | 179.6° |
| C5 | C6 | C7 | H21 | 178.5° | 179.6° |
| C10 | C5 | C4 | C | 128.2° | 60.3° |
| C10 | C5 | C4 | C3 | 109.1° | 59.8° |
| C10 | C5 | C4 | H7 | 10.1° | 179.7° |
| C10 | C5 | C6 | H8 | 178.6° | 179.7° |
| C5 | C10 | C9 | H10 | 179.5° | 179.7° |
| C5 | C4 | C | C3 | 124.6° | 120.1° |
| C5 | C4 | C | H7 | 118.0° | 119.9° |
| C5 | C4 | C3 | H7 | 119.2° | 119.9° |
| C5 | C4 | C | C1 | 178.6° | 178.5° |
| C5 | C4 | C3 | C2 | 178.1° | 178.6° |
| C5 | C4 | C3 | H5 | 61.5° | 58.7° |
| C5 | C4 | C3 | H6 | 57.7° | 61.4° |
| C4 | C5 | C6 | H8 | 1.2° | 0.1° |
| C4 | C5 | C10 | H11 | 0.1° | 0.0° |
| C5 | C4 | C | H19 | 61.4° | 61.4° |
| C5 | C4 | C | H20 | 58.5° | 58.6° |
| C | C4 | C3 | H7 | 117.4° | 120.0° |
| C4 | C | C1 | H19 | 120.1° | 120.0° |
| C4 | C | C1 | H20 | 120.1° | 119.9° |
| C | C4 | C3 | C2 | 58.5° | 61.4° |
| C4 | C | C1 | N | 53.9° | 54.7° |
| C4 | C | C1 | H1 | 66.4° | 174.4° |
| C4 | C | C1 | H2 | 174.3° | 65.2° |
| C | C4 | C3 | H5 | 61.9° | 178.7° |
| C | C4 | C3 | H6 | 178.9° | 58.6° |
| C4 | C | H19 | H20 | 119.8° | 120.1° |
| C3 | C4 | C | C1 | 54.0° | 61.4° |
| C4 | C3 | C2 | H5 | 120.4° | 119.9° |
| C4 | C3 | C2 | H6 | 120.4° | 120.0° |
| C4 | C3 | C2 | N | 59.1° | 54.7° |
| C4 | C3 | C2 | H3 | 178.7° | 174.4° |
| C4 | C3 | C2 | H4 | 60.5° | 65.2° |
| C4 | C3 | H5 | H6 | 118.8° | 120.1° |
| C3 | C4 | C | H19 | 174.1° | 58.6° |
| C3 | C4 | C | H20 | 66.1° | 178.7° |
| C | C1 | N | H1 | 120.4° | 119.8° |
| C | C1 | N | H2 | 120.4° | 120.0° |
| C | C1 | N | C2 | 58.0° | 53.7° |
| C | C1 | N | S | 163.1° | 126.4° |
| C | C1 | H1 | H2 | 118.9° | 120.5° |
| C1 | C | C4 | H7 | 63.4° | 58.6° |
| C1 | C | H19 | H20 | 119.7° | 120.0° |
| C3 | C2 | N | C1 | 58.5° | 53.7° |
| C3 | C2 | N | H3 | 119.6° | 119.7° |
| C3 | C2 | N | H4 | 119.6° | 120.0° |
| C3 | C2 | N | S | 162.8° | 126.4° |
| C3 | C2 | H3 | H4 | 121.1° | 120.5° |
| C2 | C3 | H5 | H6 | 118.9° | 120.1° |
| C2 | C3 | C4 | H7 | 58.9° | 58.7° |
| C1 | N | C2 | S | 138.7° | 180.0° |
| C1 | N | S | O3 | 43.8° | 23.5° |
| C1 | N | S | O4 | 178.6° | 156.4° |
| C1 | N | S | C11 | 69.8° | 90.0° |
| N | C1 | H1 | H2 | 118.9° | 120.2° |
| C1 | N | C2 | H3 | 178.2° | 173.4° |
| C1 | N | C2 | H4 | 61.1° | 66.3° |
| N | C1 | C | H19 | 174.0° | 65.3° |
| N | C1 | C | H20 | 66.2° | 174.6° |
| C2 | N | S | O3 | 178.6° | 156.4° |
| C2 | N | S | O4 | 43.7° | 23.5° |
| C2 | N | S | C11 | 67.8° | 90.1° |
| C2 | N | C1 | H1 | 62.3° | 173.4° |
| C2 | N | C1 | H2 | 178.4° | 66.3° |
| N | C2 | H3 | H4 | 121.2° | 120.3° |
| N | C2 | C3 | H5 | 61.3° | 174.6° |
| N | C2 | C3 | H6 | 179.4° | 65.3° |
| N | S | O3 | O4 | 123.9° | 123.0° |
| N | S | O3 | C11 | 112.9° | 114.1° |
| N | S | O4 | C11 | 112.2° | 114.1° |
| N | S | C11 | C19 | 88.7° | 90.3° |
| N | S | C11 | C12 | 84.6° | 90.0° |
| S | N | C1 | H1 | 76.5° | 6.6° |
| S | N | C1 | H2 | 42.8° | 113.6° |
| S | N | C2 | H3 | 43.1° | 6.7° |
| S | N | C2 | H4 | 77.6° | 113.6° |
| O3 | S | O4 | C11 | 124.0° | 122.9° |
| O3 | S | C11 | C19 | 24.2° | 23.3° |
| O3 | S | C11 | C12 | 162.5° | 156.4° |
| O4 | S | C11 | C19 | 158.9° | 156.2° |
| O4 | S | C11 | C12 | 27.8° | 23.5° |
| S | C11 | C19 | C12 | 173.0° | 179.7° |
| S | C11 | C19 | C18 | 174.7° | 179.7° |
| S | C11 | C12 | C13 | 174.2° | 179.7° |
| S | C11 | C12 | H12 | 5.7° | 0.3° |
| S | C11 | C19 | H16 | 5.3° | 0.3° |
| C11 | C19 | C18 | H16 | 180.0° | 180.0° |
| C11 | C19 | C18 | F | 179.9° | 180.0° |
| C19 | C11 | C12 | C13 | 1.3° | 0.1° |
| C11 | C19 | C18 | C14 | 1.6° | 0.0° |
| C19 | C11 | C12 | H12 | 178.7° | 180.0° |
| C18 | C19 | C11 | C12 | 1.7° | 0.1° |
| C19 | C18 | F | C14 | 178.6° | 180.0° |
| C19 | C18 | C14 | C13 | 0.9° | 0.0° |
| C19 | C18 | C14 | C15 | 176.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C11 | C12 | C13 | H13 | 179.4° | 179.9° |
| C12 | C11 | C19 | H16 | 178.3° | 180.0° |
| F | C18 | C14 | C13 | 179.4° | 180.0° |
| F | C18 | C14 | C15 | 1.8° | 0.0° |
| F | C18 | C19 | H16 | 0.1° | 0.0° |
| C12 | C13 | C14 | C18 | 0.3° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 177.6° | 180.0° |
| C18 | C14 | C13 | C15 | 178.0° | 180.0° |
| C18 | C14 | C15 | N1 | 12.3° | 180.0° |
| C18 | C14 | C15 | O2 | 173.1° | 0.0° |
| C18 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C18 | C19 | H16 | 178.4° | 180.0° |
| O | C17 | O1 | C16 | 176.2° | 180.0° |
| O | C17 | C16 | N1 | 14.8° | 0.0° |
| O | C17 | C16 | H14 | 135.9° | 120.0° |
| O | C17 | C16 | H15 | 106.3° | 120.1° |
| O | C17 | O1 | H17 | 0.0° | 0.0° |
| C13 | C14 | C15 | N1 | 170.0° | 0.1° |
| C13 | C14 | C15 | O2 | 4.6° | 180.0° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C14 | C15 | N1 | O2 | 174.6° | 179.9° |
| C14 | C15 | N1 | C16 | 179.1° | 180.0° |
| C15 | C14 | C13 | H13 | 2.4° | 0.1° |
| C14 | C15 | N1 | H18 | 0.9° | 0.0° |
| C15 | N1 | C16 | C17 | 66.0° | 180.0° |
| C15 | N1 | C16 | H18 | 180.0° | 180.0° |
| C15 | N1 | C16 | H14 | 55.1° | 60.1° |
| C15 | N1 | C16 | H15 | 172.9° | 60.0° |
| O2 | C15 | N1 | C16 | 4.5° | 0.1° |
| O2 | C15 | N1 | H18 | 175.5° | 180.0° |
| O1 | C17 | C16 | N1 | 161.8° | 180.0° |
| O1 | C17 | C16 | H14 | 40.7° | 60.0° |
| O1 | C17 | C16 | H15 | 77.1° | 59.9° |
| C17 | C16 | N1 | H14 | 121.1° | 119.9° |
| C17 | C16 | N1 | H15 | 121.1° | 120.0° |
| C17 | C16 | H14 | H15 | 116.5° | 120.0° |
| C16 | C17 | O1 | H17 | 176.2° | 180.0° |
| C17 | C16 | N1 | H18 | 114.1° | 0.0° |
| N1 | C16 | H14 | H15 | 116.4° | 120.1° |
| H1 | C1 | C | H19 | 53.6° | 54.4° |
| H1 | C1 | C | H20 | 173.5° | 65.7° |
| H2 | C1 | C | H19 | 65.7° | 174.8° |
| H2 | C1 | C | H20 | 54.2° | 54.8° |
| H3 | C2 | C3 | H5 | 58.3° | 65.7° |
| H3 | C2 | C3 | H6 | 60.9° | 54.4° |
| H4 | C2 | C3 | H5 | 179.1° | 54.7° |
| H4 | C2 | C3 | H6 | 59.8° | 174.8° |
| H5 | C3 | C4 | H7 | 179.3° | 61.3° |
| H6 | C3 | C4 | H7 | 61.5° | 178.7° |
| H7 | C4 | C | H19 | 56.7° | 178.6° |
| H7 | C4 | C | H20 | 176.5° | 61.3° |
| H8 | C6 | C7 | H21 | 1.5° | 0.3° |
| H9 | C8 | C9 | H10 | 2.4° | 0.3° |
| H9 | C8 | C7 | H21 | 3.4° | 0.3° |
| H10 | C9 | C10 | H11 | 0.5° | 0.3° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| H14 | C16 | N1 | H18 | 124.8° | 119.9° |
| H15 | C16 | N1 | H18 | 7.1° | 120.0° |
