JWV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.47Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | trip | 1.17Å | 1.19Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | |
| C5 | C6 | trip | 1.17Å | 1.19Å | |
| C6 | C7 | sing | 1.43Å | 1.41Å | |
| C7 | C8 | doub | 1.40Å | 1.36Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C13 | O2 | doub | 1.22Å | 1.20Å | |
| C13 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C14 | sing | 1.47Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C19 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C15 | O5 | sing | 1.43Å | 1.42Å | |
| C16 | S1 | sing | 1.81Å | 1.73Å | |
| S1 | C17 | sing | 1.81Å | 1.74Å | |
| S1 | O3 | doub | 1.42Å | 1.40Å | |
| S1 | O4 | doub | 1.42Å | 1.41Å | |
| O5 | C18 | sing | 1.43Å | 1.40Å | |
| C19 | O6 | doub | 1.21Å | 1.21Å | |
| C19 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | O7 | sing | 1.42Å | 1.39Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| O7 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C2 | C1 | O1 | 107.3° | 109.4° |
| C1 | C2 | H1 | 109.2° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C2 | C1 | H3 | 110.0° | 109.5° |
| C2 | C1 | H4 | 110.0° | 109.5° |
| C2 | C3 | C4 | 177.2° | 180.0° |
| C3 | C2 | H1 | 109.2° | 109.4° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| O1 | C1 | H3 | 110.0° | 109.5° |
| O1 | C1 | H4 | 110.0° | 109.4° |
| C1 | O1 | H5 | 109.5° | 114.0° |
| C3 | C4 | C5 | 175.7° | 180.0° |
| C4 | C5 | C6 | 177.8° | 179.9° |
| C5 | C6 | C7 | 178.5° | 180.0° |
| C6 | C7 | C8 | 121.3° | 120.1° |
| C6 | C7 | C12 | 120.5° | 120.0° |
| C8 | C7 | C12 | 118.2° | 119.9° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | H6 | 119.6° | 120.0° |
| C7 | C12 | C11 | 121.4° | 120.0° |
| C7 | C12 | H9 | 119.3° | 120.1° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | H6 | 119.6° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.0° |
| C9 | C10 | C11 | 118.6° | 120.0° |
| C9 | C10 | C13 | 118.9° | 120.0° |
| C10 | C9 | H7 | 119.6° | 120.0° |
| C11 | C10 | C13 | 122.5° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C10 | C13 | O2 | 118.0° | 120.0° |
| C10 | C13 | N1 | 118.1° | 120.0° |
| C12 | C11 | H8 | 119.9° | 120.0° |
| C11 | C12 | H9 | 119.3° | 120.0° |
| O2 | C13 | N1 | 123.2° | 120.0° |
| C13 | N1 | C14 | 119.4° | 120.0° |
| C13 | N1 | H10 | 120.3° | 120.0° |
| N1 | C14 | C15 | 111.3° | 109.5° |
| N1 | C14 | C19 | 106.1° | 109.4° |
| C14 | N1 | H10 | 120.3° | 120.0° |
| N1 | C14 | H11 | 110.5° | 109.5° |
| C15 | C14 | C19 | 110.3° | 109.5° |
| C14 | C15 | C16 | 112.3° | 113.2° |
| C14 | C15 | C17 | 114.4° | 113.1° |
| C14 | C15 | O5 | 111.9° | 112.5° |
| C15 | C14 | H11 | 109.2° | 109.5° |
| C14 | C19 | O6 | 123.9° | 120.0° |
| C14 | C19 | N2 | 111.7° | 120.0° |
| C19 | C14 | H11 | 109.5° | 109.5° |
| C16 | C15 | C17 | 90.3° | 89.8° |
| C16 | C15 | O5 | 115.0° | 113.1° |
| C15 | C16 | S1 | 91.3° | 89.9° |
| C15 | C16 | H12 | 113.8° | 113.1° |
| C15 | C16 | H13 | 113.8° | 113.1° |
| C17 | C15 | O5 | 111.4° | 113.2° |
| C15 | C17 | S1 | 91.4° | 89.9° |
| C15 | C17 | H14 | 113.8° | 113.2° |
| C15 | C17 | H15 | 113.8° | 113.1° |
| C15 | O5 | C18 | 115.8° | 114.0° |
| C16 | S1 | C17 | 76.5° | 73.2° |
| C16 | S1 | O3 | 111.9° | 112.8° |
| C16 | S1 | O4 | 115.2° | 112.7° |
| S1 | C16 | H12 | 113.8° | 113.2° |
| S1 | C16 | H13 | 113.8° | 113.1° |
| C17 | S1 | O3 | 114.2° | 112.8° |
| C17 | S1 | O4 | 111.7° | 112.8° |
| S1 | C17 | H14 | 113.8° | 113.1° |
| S1 | C17 | H15 | 113.8° | 113.2° |
| O3 | S1 | O4 | 119.7° | 122.4° |
| O5 | C18 | H18 | 109.5° | 109.5° |
| O5 | C18 | H19 | 109.5° | 109.4° |
| O5 | C18 | H20 | 109.4° | 109.4° |
| O6 | C19 | N2 | 124.4° | 120.0° |
| C19 | N2 | O7 | 116.8° | 120.0° |
| C19 | N2 | H21 | 121.6° | 120.0° |
| O7 | N2 | H21 | 121.6° | 120.0° |
| N2 | O7 | H22 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 112.5° |
| H14 | C17 | H15 | 109.5° | 112.5° |
| H18 | C18 | H19 | 109.4° | 109.5° |
| H18 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | H2 | 120.2° | 120.0° |
| C2 | C1 | O1 | H3 | 119.6° | 120.0° |
| C2 | C1 | O1 | H4 | 119.7° | 120.0° |
| C1 | C2 | C3 | C4 | 133.7° | 131.7° |
| C1 | C2 | H1 | H2 | 119.4° | 120.0° |
| C2 | C1 | H3 | H4 | 121.0° | 120.1° |
| C2 | C1 | O1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 75.2° | 180.0° |
| C2 | C3 | C4 | C5 | 174.2° | 90.9° |
| C3 | C2 | H1 | H2 | 119.4° | 120.0° |
| C3 | C2 | C1 | H3 | 165.1° | 60.0° |
| C3 | C2 | C1 | H4 | 44.4° | 60.1° |
| O1 | C1 | C2 | H1 | 164.5° | 60.0° |
| O1 | C1 | C2 | H2 | 44.9° | 60.0° |
| O1 | C1 | H3 | H4 | 121.0° | 120.0° |
| C3 | C4 | C5 | C6 | 127.4° | 128.5° |
| C4 | C3 | C2 | H1 | 13.5° | 108.3° |
| C4 | C3 | C2 | H2 | 106.1° | 11.7° |
| C4 | C5 | C6 | C7 | 124.4° | 144.3° |
| C5 | C6 | C7 | C8 | 48.6° | 52.1° |
| C5 | C6 | C7 | C12 | 131.6° | 127.6° |
| C6 | C7 | C8 | C12 | 179.8° | 179.7° |
| C6 | C7 | C8 | C9 | 179.2° | 180.0° |
| C6 | C7 | C12 | C11 | 179.6° | 179.7° |
| C6 | C7 | C8 | H6 | 0.8° | 0.1° |
| C6 | C7 | C12 | H9 | 0.4° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.2° | 0.1° |
| C8 | C7 | C12 | C11 | 0.2° | 0.6° |
| C7 | C8 | C9 | H7 | 178.9° | 180.0° |
| C8 | C7 | C12 | H9 | 179.8° | 179.7° |
| C12 | C7 | C8 | C9 | 0.9° | 0.3° |
| C7 | C12 | C11 | C10 | 1.1° | 0.6° |
| C7 | C12 | C11 | H9 | 180.0° | 179.7° |
| C12 | C7 | C8 | H6 | 179.1° | 179.8° |
| C7 | C12 | C11 | H8 | 178.9° | 179.7° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | C13 | 179.6° | 180.0° |
| C9 | C10 | C11 | C13 | 179.3° | 179.9° |
| C9 | C10 | C11 | C12 | 0.9° | 0.4° |
| C9 | C10 | C13 | O2 | 7.6° | 0.1° |
| C9 | C10 | C13 | N1 | 163.1° | 179.9° |
| C10 | C9 | C8 | H6 | 178.8° | 180.0° |
| C9 | C10 | C11 | H8 | 179.1° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.6° |
| C11 | C10 | C13 | O2 | 171.7° | 179.9° |
| C11 | C10 | C13 | N1 | 17.6° | 0.1° |
| C11 | C10 | C9 | H7 | 179.8° | 179.9° |
| C10 | C11 | C12 | H9 | 178.9° | 179.7° |
| C13 | C10 | C11 | C12 | 178.4° | 179.7° |
| C10 | C13 | O2 | N1 | 170.2° | 180.0° |
| C10 | C13 | N1 | C14 | 169.7° | 180.0° |
| C13 | C10 | C9 | H7 | 0.5° | 0.1° |
| C13 | C10 | C11 | H8 | 1.5° | 0.1° |
| C10 | C13 | N1 | H10 | 10.4° | 0.0° |
| O2 | C13 | N1 | C14 | 0.6° | 0.0° |
| O2 | C13 | N1 | H10 | 179.4° | 180.0° |
| C13 | N1 | C14 | H10 | 180.0° | 179.9° |
| C13 | N1 | C14 | C15 | 102.3° | 160.9° |
| C13 | N1 | C14 | C19 | 137.7° | 79.1° |
| C13 | N1 | C14 | H11 | 19.2° | 40.9° |
| N1 | C14 | C15 | C19 | 117.4° | 120.0° |
| N1 | C14 | C15 | H11 | 122.3° | 120.0° |
| N1 | C14 | C19 | H11 | 119.2° | 120.0° |
| N1 | C14 | C15 | C16 | 156.2° | 53.0° |
| N1 | C14 | C15 | C17 | 55.2° | 153.4° |
| N1 | C14 | C15 | O5 | 72.7° | 76.8° |
| N1 | C14 | C19 | O6 | 55.3° | 0.0° |
| N1 | C14 | C19 | N2 | 127.2° | 180.0° |
| C15 | C14 | C19 | H11 | 120.1° | 120.0° |
| C14 | C15 | C16 | C17 | 116.6° | 115.2° |
| C14 | C15 | C16 | O5 | 129.5° | 129.5° |
| C14 | C15 | C17 | O5 | 128.1° | 129.5° |
| C14 | C15 | C16 | S1 | 142.4° | 148.1° |
| C14 | C15 | C17 | S1 | 140.3° | 148.2° |
| C14 | C15 | O5 | C18 | 69.0° | 64.8° |
| C15 | C14 | C19 | O6 | 65.4° | 120.0° |
| C15 | C14 | C19 | N2 | 112.1° | 60.1° |
| C15 | C14 | N1 | H10 | 77.7° | 19.0° |
| C14 | C15 | C16 | H12 | 25.5° | 32.8° |
| C14 | C15 | C16 | H13 | 100.8° | 96.6° |
| C14 | C15 | C17 | H14 | 102.8° | 96.6° |
| C14 | C15 | C17 | H15 | 23.5° | 32.9° |
| C19 | C14 | C15 | C16 | 38.8° | 173.0° |
| C19 | C14 | C15 | C17 | 62.3° | 86.7° |
| C19 | C14 | C15 | O5 | 169.9° | 43.1° |
| C14 | C19 | O6 | N2 | 177.2° | 180.0° |
| C14 | C19 | N2 | O7 | 177.0° | 180.0° |
| C19 | C14 | N1 | H10 | 42.3° | 101.0° |
| C14 | C19 | N2 | H21 | 3.1° | 0.1° |
| C16 | C15 | C17 | O5 | 117.1° | 115.2° |
| C15 | C16 | S1 | H12 | 116.8° | 115.2° |
| C15 | C16 | S1 | H13 | 116.8° | 115.2° |
| C16 | C15 | C17 | S1 | 25.6° | 32.9° |
| C15 | C16 | S1 | O3 | 88.2° | 79.5° |
| C15 | C16 | S1 | O4 | 130.6° | 136.7° |
| C16 | C15 | O5 | C18 | 60.7° | 65.1° |
| C16 | C15 | C14 | H11 | 81.5° | 67.0° |
| C15 | C16 | H12 | H13 | 128.6° | 129.8° |
| C16 | C15 | C17 | H14 | 142.4° | 148.2° |
| C16 | C15 | C17 | H15 | 91.3° | 82.4° |
| C15 | C17 | S1 | H14 | 116.8° | 115.3° |
| C15 | C17 | S1 | H15 | 116.8° | 115.3° |
| C15 | C17 | S1 | O3 | 85.2° | 79.6° |
| C15 | C17 | S1 | O4 | 135.1° | 136.7° |
| C17 | C15 | O5 | C18 | 161.6° | 165.4° |
| C17 | C15 | C14 | H11 | 177.4° | 33.3° |
| C17 | C15 | C16 | H12 | 91.1° | 82.4° |
| C17 | C15 | C16 | H13 | 142.6° | 148.1° |
| C15 | C17 | H14 | H15 | 128.5° | 129.8° |
| O5 | C15 | C16 | S1 | 88.1° | 82.4° |
| O5 | C15 | C17 | S1 | 91.5° | 82.3° |
| O5 | C15 | C14 | H11 | 49.6° | 163.2° |
| O5 | C15 | C16 | H12 | 155.1° | 162.3° |
| O5 | C15 | C16 | H13 | 28.7° | 32.9° |
| O5 | C15 | C17 | H14 | 25.3° | 32.9° |
| O5 | C15 | C17 | H15 | 151.6° | 162.4° |
| C15 | O5 | C18 | H18 | 180.0° | 172.4° |
| C15 | O5 | C18 | H19 | 60.0° | 52.5° |
| C15 | O5 | C18 | H20 | 60.0° | 67.5° |
| C16 | S1 | C17 | O3 | 108.2° | 108.2° |
| C16 | S1 | C17 | O4 | 112.1° | 108.1° |
| C16 | S1 | O3 | O4 | 139.2° | 139.7° |
| S1 | C16 | H12 | H13 | 128.6° | 129.8° |
| C16 | S1 | C17 | H14 | 139.8° | 143.9° |
| C16 | S1 | C17 | H15 | 93.8° | 86.6° |
| C17 | S1 | O3 | O4 | 136.3° | 139.7° |
| C17 | S1 | C16 | H12 | 94.1° | 86.6° |
| C17 | S1 | C16 | H13 | 139.6° | 143.8° |
| S1 | C17 | H14 | H15 | 128.6° | 129.8° |
| O3 | S1 | C16 | H12 | 154.9° | 165.2° |
| O3 | S1 | C16 | H13 | 28.6° | 35.7° |
| O3 | S1 | C17 | H14 | 31.6° | 35.7° |
| O3 | S1 | C17 | H15 | 158.0° | 165.2° |
| O4 | S1 | C16 | H12 | 13.8° | 21.5° |
| O4 | S1 | C16 | H13 | 112.6° | 108.0° |
| O4 | S1 | C17 | H14 | 108.1° | 108.0° |
| O4 | S1 | C17 | H15 | 18.2° | 21.5° |
| O5 | C18 | H18 | H19 | 120.0° | 120.0° |
| O5 | C18 | H18 | H20 | 120.0° | 120.0° |
| O5 | C18 | H19 | H20 | 120.0° | 119.9° |
| O6 | C19 | N2 | O7 | 0.5° | 0.1° |
| O6 | C19 | C14 | H11 | 174.5° | 120.0° |
| O6 | C19 | N2 | H21 | 179.5° | 180.0° |
| C19 | N2 | O7 | H21 | 180.0° | 179.9° |
| N2 | C19 | C14 | H11 | 8.0° | 60.0° |
| C19 | N2 | O7 | H22 | 0.2° | 180.0° |
| H1 | C2 | C1 | H3 | 44.9° | 59.9° |
| H1 | C2 | C1 | H4 | 75.8° | 180.0° |
| H2 | C2 | C1 | H3 | 74.7° | 180.0° |
| H2 | C2 | C1 | H4 | 164.6° | 59.9° |
| H3 | C1 | O1 | H5 | 60.3° | 60.0° |
| H4 | C1 | O1 | H5 | 60.3° | 60.0° |
| H6 | C8 | C9 | H7 | 1.1° | 0.0° |
| H8 | C11 | C12 | H9 | 1.1° | 0.1° |
| H10 | N1 | C14 | H11 | 160.8° | 139.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.1° |
| H21 | N2 | O7 | H22 | 179.8° | 0.1° |
