2VH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C10 | sing | 1.47Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C6 | sing | 1.53Å | 1.52Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.46Å | |
| C14 | N1 | sing | 1.48Å | 1.55Å | |
| N2 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| F | C5 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| F2 | C | sing | 1.35Å | 1.35Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C3 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| S | N3 | sing | 1.66Å | 1.69Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | C16 | sing | 1.81Å | 1.75Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | O | sing | 1.43Å | 1.43Å | |
| N3 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| N1 | C11 | sing | 1.48Å | 1.60Å | |
| C2 | F1 | sing | 1.35Å | 1.35Å | |
| C12 | C15 | doub | 1.35Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.45Å | |
| O | C7 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C10 | C9 | 110.3° | 109.5° |
| N | C10 | C6 | 110.2° | 109.5° |
| N | C10 | H4 | 108.4° | 109.6° |
| C10 | N | H5 | 109.5° | 111.0° |
| C10 | N | H6 | 109.5° | 111.0° |
| C9 | C10 | C6 | 111.9° | 109.2° |
| C10 | C9 | C8 | 109.0° | 109.0° |
| C9 | C10 | H4 | 107.9° | 109.5° |
| C10 | C9 | H8 | 109.6° | 109.6° |
| C10 | C9 | H9 | 109.6° | 109.6° |
| C10 | C6 | C3 | 113.2° | 109.5° |
| C10 | C6 | O | 109.1° | 109.4° |
| C10 | C6 | H3 | 108.3° | 109.5° |
| C6 | C10 | H4 | 108.0° | 109.6° |
| O1 | S | N3 | 110.9° | 104.3° |
| O1 | S | O2 | 119.4° | 121.0° |
| O1 | S | C16 | 109.5° | 110.5° |
| C9 | C8 | N1 | 110.5° | 109.5° |
| C9 | C8 | C7 | 110.2° | 109.2° |
| C8 | C9 | H8 | 109.6° | 109.6° |
| C8 | C9 | H9 | 109.6° | 109.5° |
| C9 | C8 | H10 | 108.9° | 109.5° |
| C13 | C14 | N1 | 101.5° | 105.7° |
| C14 | C13 | N2 | 135.7° | 143.9° |
| C14 | C13 | C12 | 111.9° | 108.0° |
| C13 | C14 | H14 | 111.4° | 110.2° |
| C13 | C14 | H15 | 111.4° | 110.2° |
| C14 | N1 | C8 | 113.5° | 111.0° |
| C14 | N1 | C11 | 106.0° | 104.2° |
| N1 | C14 | H14 | 111.4° | 110.2° |
| N1 | C14 | H15 | 111.4° | 110.2° |
| C13 | N2 | N3 | 103.6° | 108.3° |
| N2 | C13 | C12 | 112.3° | 108.1° |
| N2 | N3 | S | 121.1° | 126.0° |
| N2 | N3 | C15 | 110.5° | 107.9° |
| F | C5 | C4 | 119.9° | 120.0° |
| F | C5 | C | 118.6° | 120.0° |
| C13 | C12 | C15 | 106.0° | 107.9° |
| C13 | C12 | C11 | 113.7° | 108.0° |
| C4 | C5 | C | 121.4° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H1 | 120.3° | 120.0° |
| C5 | C | F2 | 118.8° | 120.0° |
| C5 | C | C1 | 121.2° | 119.9° |
| C4 | C3 | C6 | 121.2° | 120.0° |
| C4 | C3 | C2 | 117.2° | 120.1° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| F2 | C | C1 | 120.0° | 120.0° |
| C | C1 | C2 | 117.0° | 120.0° |
| C | C1 | H2 | 121.5° | 120.0° |
| N1 | C8 | C7 | 108.8° | 109.5° |
| C8 | N1 | C11 | 114.2° | 111.0° |
| N1 | C8 | H10 | 109.2° | 109.5° |
| C8 | C7 | O | 111.7° | 109.4° |
| C7 | C8 | H10 | 109.1° | 109.6° |
| C8 | C7 | H11 | 108.9° | 109.5° |
| C8 | C7 | H12 | 108.9° | 109.5° |
| C6 | C3 | C2 | 121.3° | 119.9° |
| C3 | C6 | O | 108.3° | 109.5° |
| C3 | C6 | H3 | 108.4° | 109.5° |
| C3 | C2 | C1 | 123.9° | 120.0° |
| C3 | C2 | F1 | 118.0° | 120.0° |
| N3 | S | O2 | 103.9° | 104.3° |
| N3 | S | C16 | 102.5° | 104.4° |
| S | N3 | C15 | 128.4° | 126.0° |
| O2 | S | C16 | 109.2° | 110.5° |
| S | C16 | H16 | 109.5° | 109.5° |
| S | C16 | H17 | 109.5° | 109.5° |
| S | C16 | H18 | 109.5° | 109.5° |
| C1 | C2 | F1 | 118.0° | 120.0° |
| C2 | C1 | H2 | 121.5° | 120.0° |
| C6 | O | C7 | 111.6° | 114.2° |
| O | C6 | H3 | 109.4° | 109.4° |
| N3 | C15 | C12 | 107.6° | 107.8° |
| N3 | C15 | H19 | 126.2° | 126.1° |
| N1 | C11 | C12 | 99.7° | 105.7° |
| N1 | C11 | H20 | 111.9° | 110.2° |
| N1 | C11 | H21 | 111.8° | 110.2° |
| C15 | C12 | C11 | 140.4° | 144.1° |
| C12 | C15 | H19 | 126.2° | 126.1° |
| C12 | C11 | H20 | 111.8° | 110.2° |
| C12 | C11 | H21 | 111.9° | 110.2° |
| O | C7 | H11 | 108.9° | 109.5° |
| O | C7 | H12 | 108.9° | 109.4° |
| H5 | N | H6 | 109.5° | 111.0° |
| H8 | C9 | H9 | 109.4° | 109.6° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 110.2° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H20 | C11 | H21 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C10 | C9 | C6 | 123.0° | 119.9° |
| N | C10 | C9 | H4 | 118.2° | 120.1° |
| N | C10 | C6 | H4 | 118.2° | 120.2° |
| N | C10 | C9 | C8 | 175.9° | 176.9° |
| N | C10 | C6 | C3 | 58.6° | 62.6° |
| N | C10 | C6 | O | 179.3° | 177.5° |
| N | C10 | C6 | H3 | 61.6° | 57.6° |
| C10 | N | H5 | H6 | 120.0° | 123.9° |
| N | C10 | C9 | H8 | 64.2° | 63.3° |
| N | C10 | C9 | H9 | 56.0° | 57.1° |
| C9 | C10 | C6 | H4 | 118.7° | 120.0° |
| C10 | C9 | C8 | H8 | 120.0° | 119.9° |
| C10 | C9 | C8 | H9 | 119.9° | 119.8° |
| C10 | C9 | C8 | N1 | 171.5° | 176.9° |
| C10 | C9 | C8 | C7 | 51.2° | 57.0° |
| C9 | C10 | C6 | C3 | 178.3° | 177.6° |
| C9 | C10 | C6 | O | 57.6° | 57.6° |
| C9 | C10 | C6 | H3 | 61.4° | 62.3° |
| C9 | C10 | N | H5 | 180.0° | 180.0° |
| C9 | C10 | N | H6 | 60.0° | 56.1° |
| C10 | C9 | H8 | H9 | 120.2° | 120.3° |
| C10 | C9 | C8 | H10 | 68.6° | 63.0° |
| C6 | C10 | C9 | C8 | 52.9° | 57.0° |
| C10 | C6 | C3 | C4 | 68.8° | 94.9° |
| C10 | C6 | C3 | O | 121.2° | 119.9° |
| C10 | C6 | C3 | H3 | 120.2° | 120.1° |
| C10 | C6 | C3 | C2 | 105.0° | 85.1° |
| C10 | C6 | O | H3 | 118.3° | 120.0° |
| C10 | C6 | O | C7 | 61.5° | 61.1° |
| C6 | C10 | N | H5 | 56.0° | 60.3° |
| C6 | C10 | N | H6 | 64.1° | 63.6° |
| C6 | C10 | C9 | H8 | 172.8° | 176.9° |
| C6 | C10 | C9 | H9 | 67.1° | 62.8° |
| O1 | S | N3 | N2 | 41.2° | 154.0° |
| O1 | S | N3 | O2 | 129.5° | 127.9° |
| O1 | S | N3 | C16 | 116.8° | 116.0° |
| O1 | S | O2 | C16 | 127.1° | 131.5° |
| O1 | S | N3 | C15 | 138.1° | 26.0° |
| O1 | S | C16 | H16 | 180.0° | 51.6° |
| O1 | S | C16 | H17 | 60.0° | 68.4° |
| O1 | S | C16 | H18 | 60.0° | 171.6° |
| C9 | C8 | N1 | C14 | 60.5° | 64.7° |
| C9 | C8 | N1 | C7 | 121.2° | 119.7° |
| C9 | C8 | N1 | H10 | 119.8° | 120.1° |
| C9 | C8 | C7 | H10 | 119.6° | 119.9° |
| C9 | C8 | N1 | C11 | 177.8° | 180.0° |
| C9 | C8 | C7 | O | 56.4° | 57.6° |
| C8 | C9 | C10 | H4 | 65.9° | 63.0° |
| C8 | C9 | H8 | H9 | 120.2° | 120.2° |
| C9 | C8 | C7 | H11 | 176.8° | 177.6° |
| C9 | C8 | C7 | H12 | 63.9° | 62.3° |
| C13 | C14 | N1 | H14 | 118.7° | 119.0° |
| C13 | C14 | N1 | H15 | 118.7° | 119.1° |
| C14 | C13 | N2 | C12 | 179.3° | 179.9° |
| C14 | C13 | N2 | N3 | 179.8° | 180.0° |
| C13 | C14 | N1 | C8 | 151.2° | 147.4° |
| C13 | C14 | N1 | C11 | 25.1° | 27.9° |
| C14 | C13 | C12 | C15 | 179.2° | 180.0° |
| C14 | C13 | C12 | C11 | 1.6° | 0.0° |
| C13 | C14 | H14 | H15 | 123.7° | 121.9° |
| N1 | C14 | C13 | N2 | 165.4° | 162.3° |
| N1 | C14 | C13 | C12 | 15.4° | 17.6° |
| C14 | N1 | C8 | C11 | 121.7° | 115.3° |
| C14 | N1 | C8 | C7 | 178.3° | 175.6° |
| C14 | N1 | C11 | C12 | 25.6° | 27.9° |
| C14 | N1 | C8 | H10 | 59.3° | 55.4° |
| N1 | C14 | H14 | H15 | 123.7° | 121.9° |
| C14 | N1 | C11 | H20 | 144.0° | 147.0° |
| C14 | N1 | C11 | H21 | 92.8° | 91.2° |
| C13 | N2 | N3 | S | 178.9° | 180.0° |
| C13 | N2 | N3 | C15 | 0.5° | 0.0° |
| N2 | C13 | C12 | C15 | 1.4° | 0.0° |
| N2 | C13 | C12 | C11 | 177.9° | 180.0° |
| N2 | C13 | C14 | H14 | 46.7° | 78.6° |
| N2 | C13 | C14 | H15 | 75.9° | 43.2° |
| N3 | N2 | C13 | C12 | 0.5° | 0.0° |
| N2 | N3 | S | C15 | 179.3° | 180.0° |
| N2 | N3 | S | O2 | 88.3° | 26.1° |
| N2 | N3 | S | C16 | 158.0° | 90.0° |
| N2 | N3 | C15 | C12 | 1.4° | 0.0° |
| N2 | N3 | C15 | H19 | 178.6° | 179.9° |
| F | C5 | C4 | C | 177.3° | 180.0° |
| F | C5 | C4 | C3 | 178.6° | 180.0° |
| F | C5 | C | F2 | 4.1° | 0.1° |
| F | C5 | C | C1 | 175.7° | 179.7° |
| F | C5 | C4 | H1 | 1.4° | 0.0° |
| C13 | C12 | C15 | N3 | 1.6° | 0.0° |
| C13 | C12 | C11 | N1 | 17.1° | 17.6° |
| C13 | C12 | C15 | C11 | 179.0° | 180.0° |
| C12 | C13 | C14 | H14 | 134.1° | 101.4° |
| C12 | C13 | C14 | H15 | 103.3° | 136.7° |
| C13 | C12 | C15 | H19 | 178.4° | 180.0° |
| C13 | C12 | C11 | H20 | 135.5° | 136.7° |
| C13 | C12 | C11 | H21 | 101.2° | 101.5° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C | F2 | 178.5° | 180.0° |
| C4 | C5 | C | C1 | 1.7° | 0.2° |
| C5 | C4 | C3 | C6 | 176.9° | 180.0° |
| C5 | C4 | C3 | C2 | 2.8° | 0.0° |
| C | C5 | C4 | C3 | 1.2° | 0.0° |
| C5 | C | F2 | C1 | 179.8° | 179.8° |
| C5 | C | C1 | C2 | 2.8° | 0.6° |
| C | C5 | C4 | H1 | 178.7° | 180.0° |
| C5 | C | C1 | H2 | 177.2° | 179.7° |
| C4 | C3 | C6 | C2 | 173.9° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.3° |
| C4 | C3 | C6 | O | 52.3° | 25.0° |
| C4 | C3 | C2 | F1 | 179.6° | 180.0° |
| C4 | C3 | C6 | H3 | 171.0° | 145.0° |
| F2 | C | C1 | C2 | 177.4° | 179.7° |
| F2 | C | C1 | H2 | 2.6° | 0.0° |
| C | C1 | C2 | C3 | 1.2° | 0.6° |
| C | C1 | C2 | H2 | 180.0° | 179.7° |
| C | C1 | C2 | F1 | 177.6° | 179.7° |
| N1 | C8 | C7 | H10 | 119.1° | 120.2° |
| C8 | N1 | C11 | C12 | 151.3° | 147.4° |
| N1 | C8 | C7 | O | 177.8° | 177.5° |
| N1 | C8 | C9 | H8 | 68.6° | 63.3° |
| N1 | C8 | C9 | H9 | 51.5° | 57.0° |
| N1 | C8 | C7 | H11 | 61.9° | 62.5° |
| N1 | C8 | C7 | H12 | 57.4° | 57.6° |
| C8 | N1 | C14 | H14 | 90.1° | 28.3° |
| C8 | N1 | C14 | H15 | 32.5° | 93.5° |
| C8 | N1 | C11 | H20 | 90.3° | 93.5° |
| C8 | N1 | C11 | H21 | 32.9° | 28.3° |
| C8 | C7 | O | C6 | 62.3° | 61.1° |
| C7 | C8 | N1 | C11 | 56.7° | 60.3° |
| C8 | C7 | O | H11 | 120.4° | 120.0° |
| C8 | C7 | O | H12 | 120.3° | 119.9° |
| C7 | C8 | C9 | H8 | 171.1° | 176.8° |
| C7 | C8 | C9 | H9 | 68.8° | 62.9° |
| C8 | C7 | H11 | H12 | 119.0° | 120.1° |
| C6 | C3 | C2 | C1 | 175.7° | 179.7° |
| C3 | C6 | O | H3 | 118.0° | 120.0° |
| C6 | C3 | C2 | F1 | 5.5° | 0.0° |
| C3 | C6 | O | C7 | 174.8° | 178.9° |
| C6 | C3 | C4 | H1 | 3.1° | 0.0° |
| C3 | C6 | C10 | H4 | 59.6° | 57.6° |
| C3 | C2 | C1 | F1 | 178.8° | 179.7° |
| C2 | C3 | C6 | O | 133.8° | 155.0° |
| C2 | C3 | C4 | H1 | 177.2° | 180.0° |
| C3 | C2 | C1 | H2 | 178.8° | 179.7° |
| C2 | C3 | C6 | H3 | 15.1° | 35.0° |
| N3 | S | O2 | C16 | 108.8° | 111.7° |
| S | N3 | C15 | C12 | 178.0° | 180.0° |
| N3 | S | C16 | H16 | 62.2° | 60.0° |
| N3 | S | C16 | H17 | 57.8° | 180.0° |
| N3 | S | C16 | H18 | 177.8° | 60.0° |
| S | N3 | C15 | H19 | 2.0° | 0.1° |
| O2 | S | N3 | C15 | 92.4° | 153.9° |
| O2 | S | C16 | H16 | 47.5° | 171.6° |
| O2 | S | C16 | H17 | 167.5° | 68.3° |
| O2 | S | C16 | H18 | 72.5° | 51.6° |
| C16 | S | N3 | C15 | 21.3° | 90.1° |
| S | C16 | H16 | H17 | 120.0° | 120.1° |
| S | C16 | H16 | H18 | 120.0° | 120.0° |
| S | C16 | H17 | H18 | 120.0° | 120.0° |
| O | C6 | C10 | H4 | 61.1° | 62.3° |
| C6 | O | C7 | H11 | 177.4° | 178.8° |
| C6 | O | C7 | H12 | 58.1° | 58.8° |
| N3 | C15 | C12 | H19 | 180.0° | 179.9° |
| N3 | C15 | C12 | C11 | 177.3° | 180.0° |
| N1 | C11 | C12 | C15 | 164.0° | 162.4° |
| N1 | C11 | C12 | H20 | 118.4° | 119.1° |
| N1 | C11 | C12 | H21 | 118.4° | 119.1° |
| C11 | N1 | C8 | H10 | 62.3° | 59.9° |
| C11 | N1 | C14 | H14 | 143.8° | 91.1° |
| C11 | N1 | C14 | H15 | 93.6° | 147.0° |
| N1 | C11 | H20 | H21 | 124.6° | 121.8° |
| F1 | C2 | C1 | H2 | 2.4° | 0.0° |
| C15 | C12 | C11 | H20 | 45.6° | 43.3° |
| C15 | C12 | C11 | H21 | 77.7° | 78.5° |
| C11 | C12 | C15 | H19 | 2.7° | 0.1° |
| C12 | C11 | H20 | H21 | 124.6° | 121.8° |
| C7 | O | C6 | H3 | 56.8° | 58.9° |
| O | C7 | C8 | H10 | 63.2° | 62.4° |
| O | C7 | H11 | H12 | 119.0° | 120.0° |
| H3 | C6 | C10 | H4 | 179.9° | 177.7° |
| H4 | C10 | N | H5 | 62.1° | 59.9° |
| H4 | C10 | N | H6 | 177.9° | 176.2° |
| H4 | C10 | C9 | H8 | 54.1° | 56.9° |
| H4 | C10 | C9 | H9 | 174.2° | 177.2° |
| H8 | C9 | C8 | H10 | 51.4° | 56.9° |
| H9 | C9 | C8 | H10 | 171.5° | 177.1° |
| H10 | C8 | C7 | H11 | 57.2° | 57.7° |
| H10 | C8 | C7 | H12 | 176.5° | 177.7° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
