NVH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | C6 | sing | 1.77Å | 1.72Å | |
| S1 | N4 | sing | 1.68Å | 1.67Å | |
| C6 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| O4 | S2 | doub | 1.42Å | 1.45Å | |
| C4 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.38Å | 1.45Å | |
| N4 | C10 | sing | 1.40Å | 1.39Å | |
| N4 | C5 | sing | 1.35Å | 1.43Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | S2 | sing | 1.76Å | 1.76Å | |
| C19 | S2 | sing | 1.81Å | 1.83Å | |
| S2 | O5 | doub | 1.42Å | 1.45Å | |
| N3 | C5 | sing | 1.32Å | 1.37Å | |
| N3 | C12 | sing | 1.46Å | 1.45Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| F3 | C17 | sing | 1.35Å | 1.34Å | |
| C12 | C16 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | F2 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 123.8° | 122.4° |
| O2 | S1 | C6 | 109.8° | 105.6° |
| O2 | S1 | N4 | 105.4° | 105.6° |
| C2 | C1 | C6 | 118.7° | 117.4° |
| C1 | C2 | C3 | 118.4° | 118.8° |
| C2 | C1 | H1 | 120.6° | 121.3° |
| C1 | C2 | H10 | 120.8° | 120.6° |
| C1 | C6 | S1 | 118.9° | 123.0° |
| C1 | C6 | C4 | 120.6° | 121.7° |
| C6 | C1 | H1 | 120.6° | 121.3° |
| C2 | C3 | N1 | 122.6° | 121.9° |
| C3 | C2 | H10 | 120.8° | 120.6° |
| C2 | C3 | H11 | 118.7° | 119.1° |
| O3 | S1 | C6 | 106.9° | 105.5° |
| O3 | S1 | N4 | 107.4° | 105.4° |
| C6 | S1 | N4 | 101.2° | 112.6° |
| S1 | C6 | C4 | 120.5° | 115.3° |
| S1 | N4 | C10 | 120.8° | 122.6° |
| S1 | N4 | C5 | 121.8° | 114.7° |
| C6 | C4 | N1 | 119.6° | 118.5° |
| C6 | C4 | N3 | 121.2° | 120.2° |
| C3 | N1 | C4 | 120.1° | 121.7° |
| N1 | C3 | H11 | 118.7° | 119.1° |
| N2 | C11 | C10 | 123.8° | 120.7° |
| C11 | N2 | C7 | 116.8° | 121.8° |
| N2 | C11 | H2 | 118.1° | 119.7° |
| C11 | C10 | N4 | 119.3° | 120.5° |
| C11 | C10 | C9 | 118.8° | 119.0° |
| C10 | C11 | H2 | 118.1° | 119.6° |
| N2 | C7 | C8 | 122.7° | 120.9° |
| N2 | C7 | H12 | 118.7° | 119.6° |
| O4 | S2 | C8 | 108.3° | 104.3° |
| O4 | S2 | C19 | 108.6° | 110.5° |
| O4 | S2 | O5 | 119.2° | 121.0° |
| N1 | C4 | N3 | 119.3° | 121.2° |
| C4 | N3 | C5 | 126.4° | 130.7° |
| C4 | N3 | C12 | 113.9° | 114.7° |
| C10 | N4 | C5 | 115.9° | 122.7° |
| N4 | C10 | C9 | 121.8° | 120.4° |
| N4 | C5 | N3 | 112.6° | 126.5° |
| N4 | C5 | O1 | 119.0° | 116.7° |
| C10 | C9 | C8 | 117.4° | 118.3° |
| C10 | C9 | H13 | 121.3° | 120.9° |
| C7 | C8 | C9 | 120.6° | 119.3° |
| C7 | C8 | S2 | 118.6° | 120.4° |
| C8 | C7 | H12 | 118.6° | 119.5° |
| C9 | C8 | S2 | 120.8° | 120.3° |
| C8 | C9 | H13 | 121.3° | 120.8° |
| C8 | S2 | C19 | 107.2° | 104.4° |
| C8 | S2 | O5 | 102.9° | 104.3° |
| C19 | S2 | O5 | 110.0° | 110.6° |
| S2 | C19 | H7 | 109.5° | 109.5° |
| S2 | C19 | H8 | 109.5° | 109.5° |
| S2 | C19 | H9 | 109.5° | 109.5° |
| C5 | N3 | C12 | 119.6° | 114.6° |
| N3 | C5 | O1 | 124.5° | 116.8° |
| N3 | C12 | C16 | 104.3° | 109.5° |
| N3 | C12 | H3 | 110.7° | 109.5° |
| N3 | C12 | H4 | 110.7° | 109.5° |
| F3 | C17 | C16 | 120.3° | 120.0° |
| F3 | C17 | C18 | 119.1° | 120.0° |
| C12 | C16 | C17 | 121.1° | 120.0° |
| C12 | C16 | C15 | 120.0° | 120.0° |
| C16 | C12 | H3 | 110.7° | 109.5° |
| C16 | C12 | H4 | 110.8° | 109.4° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C17 | C16 | C15 | 118.8° | 120.0° |
| C17 | C18 | C13 | 120.0° | 120.0° |
| C17 | C18 | H6 | 120.0° | 120.0° |
| C16 | C15 | F2 | 120.9° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C18 | C13 | C14 | 120.1° | 120.0° |
| C18 | C13 | F1 | 120.1° | 120.0° |
| C13 | C18 | H6 | 120.0° | 120.0° |
| F2 | C15 | C14 | 118.6° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H5 | 120.0° | 120.0° |
| C14 | C13 | F1 | 119.7° | 120.0° |
| C13 | C14 | H5 | 120.0° | 120.0° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.4° |
| H7 | C19 | H9 | 109.5° | 109.4° |
| H8 | C19 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | C6 | C1 | 50.7° | 65.4° |
| O2 | S1 | O3 | C6 | 129.1° | 120.4° |
| O2 | S1 | O3 | N4 | 123.0° | 120.3° |
| O2 | S1 | C6 | N4 | 111.1° | 114.7° |
| O2 | S1 | C6 | C4 | 129.7° | 114.6° |
| O2 | S1 | N4 | C10 | 36.0° | 65.4° |
| O2 | S1 | N4 | C5 | 158.2° | 114.6° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C2 | C1 | C6 | S1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | N1 | 0.2° | 0.0° |
| C1 | C2 | C3 | H11 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | S1 | O3 | 86.0° | 65.5° |
| C1 | C6 | S1 | C4 | 179.6° | 180.0° |
| C1 | C6 | S1 | N4 | 161.7° | 180.0° |
| C1 | C6 | C4 | N1 | 0.0° | 0.1° |
| C1 | C6 | C4 | N3 | 179.5° | 180.0° |
| C6 | C1 | C2 | H10 | 179.5° | 180.0° |
| C2 | C3 | N1 | H11 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.3° | 0.1° |
| C3 | C2 | C1 | H1 | 179.5° | 179.8° |
| O3 | S1 | C6 | N4 | 112.3° | 114.5° |
| O3 | S1 | C6 | C4 | 93.6° | 114.5° |
| O3 | S1 | N4 | C10 | 97.7° | 65.4° |
| O3 | S1 | N4 | C5 | 68.2° | 114.6° |
| S1 | C6 | C4 | N1 | 179.6° | 179.9° |
| S1 | C6 | C4 | N3 | 0.9° | 0.0° |
| C6 | S1 | N4 | C10 | 150.5° | 180.0° |
| C6 | S1 | N4 | C5 | 43.7° | 0.0° |
| S1 | C6 | C1 | H1 | 0.0° | 0.2° |
| N4 | S1 | C6 | C4 | 18.7° | 0.0° |
| S1 | N4 | C10 | C11 | 89.2° | 25.2° |
| S1 | N4 | C10 | C5 | 166.6° | 180.0° |
| S1 | N4 | C10 | C9 | 89.4° | 155.0° |
| S1 | N4 | C5 | N3 | 48.0° | 0.0° |
| S1 | N4 | C5 | O1 | 153.2° | 180.0° |
| C6 | C4 | N1 | C3 | 0.4° | 0.1° |
| C6 | C4 | N1 | N3 | 179.5° | 180.0° |
| C6 | C4 | N3 | C5 | 1.1° | 0.0° |
| C6 | C4 | N3 | C12 | 178.6° | 179.9° |
| C4 | C6 | C1 | H1 | 179.6° | 179.8° |
| C3 | N1 | C4 | N3 | 179.1° | 180.0° |
| N1 | C3 | C2 | H10 | 179.8° | 179.9° |
| N2 | C11 | C10 | H2 | 180.0° | 180.0° |
| N2 | C11 | C10 | N4 | 179.6° | 179.7° |
| N2 | C11 | C10 | C9 | 1.0° | 0.0° |
| C11 | N2 | C7 | C8 | 0.2° | 0.1° |
| C11 | N2 | C7 | H12 | 179.8° | 180.0° |
| C10 | C11 | N2 | C7 | 0.5° | 0.1° |
| C11 | C10 | N4 | C9 | 178.6° | 179.7° |
| C11 | C10 | N4 | C5 | 104.2° | 154.8° |
| C11 | C10 | C9 | C8 | 0.8° | 0.1° |
| C11 | C10 | C9 | H13 | 179.2° | 180.0° |
| N2 | C7 | C8 | H12 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 0.4° | 0.1° |
| N2 | C7 | C8 | S2 | 179.8° | 180.0° |
| C7 | N2 | C11 | H2 | 179.5° | 180.0° |
| O4 | S2 | C8 | C7 | 43.2° | 26.0° |
| O4 | S2 | C8 | C9 | 137.0° | 153.9° |
| O4 | S2 | C8 | C19 | 117.0° | 116.0° |
| O4 | S2 | C8 | O5 | 127.0° | 127.9° |
| O4 | S2 | C19 | O5 | 132.0° | 136.8° |
| O4 | S2 | C19 | H7 | 180.0° | 171.6° |
| O4 | S2 | C19 | H8 | 60.0° | 68.4° |
| O4 | S2 | C19 | H9 | 60.0° | 51.6° |
| N1 | C4 | N3 | C5 | 179.5° | 180.0° |
| N1 | C4 | N3 | C12 | 1.9° | 0.0° |
| C4 | N1 | C3 | H11 | 179.7° | 179.9° |
| C4 | N3 | C5 | N4 | 23.4° | 0.0° |
| C4 | N3 | C5 | C12 | 177.4° | 179.9° |
| C4 | N3 | C5 | O1 | 179.1° | 180.0° |
| C4 | N3 | C12 | C16 | 63.2° | 90.0° |
| C4 | N3 | C12 | H3 | 177.6° | 30.0° |
| C4 | N3 | C12 | H4 | 56.0° | 150.0° |
| N4 | C10 | C9 | C8 | 179.4° | 179.7° |
| C10 | N4 | C5 | N3 | 145.6° | 180.0° |
| C10 | N4 | C5 | O1 | 13.3° | 0.0° |
| N4 | C10 | C11 | H2 | 0.4° | 0.3° |
| N4 | C10 | C9 | H13 | 0.6° | 0.2° |
| C5 | N4 | C10 | C9 | 77.3° | 25.0° |
| N4 | C5 | N3 | O1 | 157.4° | 180.0° |
| N4 | C5 | N3 | C12 | 159.2° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | S2 | 179.7° | 180.0° |
| C9 | C10 | C11 | H2 | 179.0° | 180.0° |
| C7 | C8 | C9 | S2 | 179.8° | 179.9° |
| C7 | C8 | S2 | C19 | 160.2° | 90.0° |
| C7 | C8 | S2 | O5 | 83.8° | 153.9° |
| C7 | C8 | C9 | H13 | 179.9° | 180.0° |
| C9 | C8 | S2 | C19 | 20.0° | 90.1° |
| C9 | C8 | S2 | O5 | 96.0° | 26.0° |
| C9 | C8 | C7 | H12 | 179.6° | 179.9° |
| C8 | S2 | C19 | O5 | 111.2° | 111.6° |
| C8 | S2 | C19 | H7 | 63.2° | 60.0° |
| C8 | S2 | C19 | H8 | 56.8° | 180.0° |
| C8 | S2 | C19 | H9 | 176.8° | 59.9° |
| S2 | C8 | C7 | H12 | 0.2° | 0.1° |
| S2 | C8 | C9 | H13 | 0.3° | 0.1° |
| S2 | C19 | H7 | H8 | 120.0° | 120.0° |
| S2 | C19 | H7 | H9 | 120.0° | 120.1° |
| S2 | C19 | H8 | H9 | 120.0° | 120.1° |
| O5 | S2 | C19 | H7 | 48.0° | 51.6° |
| O5 | S2 | C19 | H8 | 168.0° | 68.4° |
| O5 | S2 | C19 | H9 | 72.1° | 171.6° |
| C5 | N3 | C12 | C16 | 114.5° | 90.1° |
| C5 | N3 | C12 | H3 | 4.7° | 150.0° |
| C5 | N3 | C12 | H4 | 126.3° | 29.9° |
| C12 | N3 | C5 | O1 | 1.7° | 0.1° |
| N3 | C12 | C16 | H3 | 119.2° | 120.0° |
| N3 | C12 | C16 | H4 | 119.2° | 120.0° |
| N3 | C12 | C16 | C17 | 117.4° | 90.0° |
| N3 | C12 | C16 | C15 | 60.2° | 90.0° |
| N3 | C12 | H3 | H4 | 122.4° | 120.1° |
| F3 | C17 | C16 | C12 | 1.7° | 0.1° |
| F3 | C17 | C16 | C18 | 179.0° | 179.8° |
| F3 | C17 | C16 | C15 | 179.4° | 180.0° |
| F3 | C17 | C18 | C13 | 179.8° | 179.7° |
| F3 | C17 | C18 | H6 | 0.1° | 0.3° |
| C12 | C16 | C17 | C15 | 177.7° | 179.9° |
| C12 | C16 | C17 | C18 | 179.3° | 179.7° |
| C12 | C16 | C15 | F2 | 1.5° | 0.1° |
| C12 | C16 | C15 | C14 | 179.3° | 180.0° |
| C16 | C12 | H3 | H4 | 122.4° | 120.0° |
| C16 | C17 | C18 | C13 | 0.8° | 0.6° |
| C17 | C16 | C15 | F2 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 1.6° | 0.0° |
| C17 | C16 | C12 | H3 | 123.4° | 30.0° |
| C17 | C16 | C12 | H4 | 1.8° | 150.0° |
| C16 | C17 | C18 | H6 | 179.2° | 180.0° |
| C18 | C17 | C16 | C15 | 1.6° | 0.2° |
| C17 | C18 | C13 | H6 | 180.0° | 179.4° |
| C17 | C18 | C13 | C14 | 0.1° | 0.6° |
| C17 | C18 | C13 | F1 | 180.0° | 179.7° |
| C16 | C15 | F2 | C14 | 179.2° | 179.9° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C16 | C12 | H3 | 58.9° | 150.0° |
| C15 | C16 | C12 | H4 | 179.4° | 30.1° |
| C16 | C15 | C14 | H5 | 179.3° | 180.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C18 | C13 | C14 | F1 | 179.9° | 179.7° |
| C18 | C13 | C14 | H5 | 179.8° | 179.7° |
| F2 | C15 | C14 | C13 | 180.0° | 179.9° |
| F2 | C15 | C14 | H5 | 0.1° | 0.1° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | F1 | 179.9° | 180.0° |
| C14 | C13 | C18 | H6 | 179.9° | 180.0° |
| F1 | C13 | C14 | H5 | 0.1° | 0.0° |
| F1 | C13 | C18 | H6 | 0.0° | 0.3° |
| H1 | C1 | C2 | H10 | 0.5° | 0.3° |
| H7 | C19 | H8 | H9 | 120.0° | 119.9° |
| H10 | C2 | C3 | H11 | 0.1° | 0.1° |
