JWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | S6 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| N4 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C10 | doub | 1.42Å | 1.44Å | Aromatic |
| C5 | N11 | sing | 1.35Å | 1.41Å | Aromatic |
| S6 | C12 | sing | 1.71Å | 1.73Å | Aromatic |
| N7 | C9 | doub | 1.30Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | S13 | sing | 1.76Å | 1.74Å | |
| N11 | C12 | doub | 1.28Å | 1.33Å | Aromatic |
| S13 | C14 | sing | 1.81Å | 1.82Å | |
| S13 | O15 | doub | 1.42Å | 1.49Å | |
| C14 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | N18 | sing | 1.32Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.47Å | |
| N18 | C21 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | O23 | sing | 1.36Å | 1.36Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.48Å | |
| O23 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | C27 | sing | 1.53Å | 1.52Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.5° | 120.0° |
| C2 | C1 | N4 | 130.3° | 133.9° |
| C1 | C2 | C5 | 117.0° | 120.1° |
| C1 | C2 | S6 | 132.5° | 131.9° |
| C3 | C1 | N4 | 109.3° | 106.1° |
| C1 | C3 | N7 | 105.9° | 107.0° |
| C1 | C3 | C8 | 121.7° | 119.5° |
| C1 | N4 | C9 | 105.9° | 107.3° |
| C1 | N4 | H1 | 127.1° | 126.3° |
| C5 | C2 | S6 | 110.5° | 108.0° |
| C2 | C5 | C10 | 121.5° | 118.9° |
| C2 | C5 | N11 | 112.5° | 111.8° |
| C2 | S6 | C12 | 91.0° | 90.9° |
| N7 | C3 | C8 | 132.4° | 133.5° |
| C3 | N7 | C9 | 106.2° | 109.6° |
| C3 | C8 | C10 | 117.3° | 120.6° |
| C3 | C8 | H3 | 121.4° | 119.8° |
| N4 | C9 | N7 | 112.7° | 110.0° |
| N4 | C9 | S13 | 123.7° | 125.0° |
| C9 | N4 | H1 | 127.0° | 126.4° |
| C10 | C5 | N11 | 126.0° | 129.3° |
| C5 | C10 | C8 | 122.0° | 121.0° |
| C5 | C10 | H4 | 119.0° | 119.5° |
| C5 | N11 | C12 | 111.6° | 117.9° |
| S6 | C12 | N11 | 114.4° | 111.4° |
| S6 | C12 | H5 | 122.8° | 124.3° |
| N7 | C9 | S13 | 123.6° | 125.0° |
| C10 | C8 | H3 | 121.4° | 119.6° |
| C8 | C10 | H4 | 119.0° | 119.5° |
| C9 | S13 | C14 | 110.1° | 103.0° |
| C9 | S13 | O15 | 101.2° | 103.0° |
| N11 | C12 | H5 | 122.8° | 124.3° |
| C14 | S13 | O15 | 97.0° | 109.5° |
| S13 | C14 | C16 | 111.3° | 109.5° |
| S13 | C14 | H6 | 109.0° | 109.5° |
| S13 | C14 | H7 | 109.0° | 109.5° |
| C14 | C16 | C17 | 118.3° | 119.6° |
| C14 | C16 | N18 | 121.8° | 119.6° |
| C16 | C14 | H6 | 109.0° | 109.5° |
| C16 | C14 | H7 | 109.0° | 109.5° |
| C17 | C16 | N18 | 119.9° | 120.8° |
| C16 | C17 | C19 | 117.8° | 119.1° |
| C16 | C17 | C20 | 120.0° | 120.5° |
| C16 | N18 | C21 | 120.6° | 121.9° |
| C19 | C17 | C20 | 122.2° | 120.4° |
| C17 | C19 | C22 | 123.5° | 118.3° |
| C17 | C19 | O23 | 117.8° | 120.9° |
| C17 | C20 | H9 | 109.5° | 109.5° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| C17 | C20 | H11 | 109.5° | 109.5° |
| N18 | C21 | C22 | 123.4° | 120.8° |
| N18 | C21 | H12 | 118.3° | 119.6° |
| C22 | C19 | O23 | 118.7° | 120.8° |
| C19 | C22 | C21 | 114.9° | 119.1° |
| C19 | C22 | C24 | 121.4° | 120.5° |
| C19 | O23 | C25 | 114.8° | 117.0° |
| C21 | C22 | C24 | 123.7° | 120.5° |
| C22 | C21 | H12 | 118.3° | 119.6° |
| C22 | C24 | H13 | 109.5° | 109.5° |
| C22 | C24 | H14 | 109.5° | 109.5° |
| C22 | C24 | H15 | 109.5° | 109.5° |
| O23 | C25 | C26 | 103.8° | 109.5° |
| O23 | C25 | C27 | 107.4° | 109.5° |
| O23 | C25 | H16 | 111.4° | 109.5° |
| C26 | C25 | C27 | 113.6° | 109.5° |
| C26 | C25 | H16 | 110.3° | 109.4° |
| C25 | C26 | H17 | 109.5° | 109.4° |
| C25 | C26 | H18 | 109.5° | 109.5° |
| C25 | C26 | H19 | 109.4° | 109.5° |
| C27 | C25 | H16 | 110.2° | 109.5° |
| C25 | C27 | H20 | 109.5° | 109.4° |
| C25 | C27 | H21 | 109.5° | 109.4° |
| C25 | C27 | H22 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.4° | 109.4° |
| H13 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H19 | 109.5° | 109.4° |
| H18 | C26 | H19 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.1° | 179.8° |
| C1 | C2 | C5 | S6 | 179.5° | 180.0° |
| C2 | C1 | C3 | N7 | 179.9° | 180.0° |
| C2 | C1 | C3 | C8 | 0.2° | 0.0° |
| C2 | C1 | N4 | C9 | 179.5° | 180.0° |
| C1 | C2 | C5 | C10 | 0.1° | 0.0° |
| C1 | C2 | C5 | N11 | 179.4° | 180.0° |
| C1 | C2 | S6 | C12 | 179.4° | 180.0° |
| C2 | C1 | N4 | H1 | 0.6° | 0.0° |
| C3 | C1 | C2 | C5 | 0.6° | 0.0° |
| C3 | C1 | C2 | S6 | 179.9° | 180.0° |
| C1 | C3 | N7 | C8 | 179.9° | 180.0° |
| C3 | C1 | N4 | C9 | 1.6° | 0.3° |
| C1 | C3 | N7 | C9 | 0.1° | 0.1° |
| C1 | C3 | C8 | C10 | 0.7° | 0.0° |
| C3 | C1 | N4 | H1 | 178.4° | 179.8° |
| C1 | C3 | C8 | H3 | 179.3° | 180.0° |
| N4 | C1 | C2 | C5 | 178.3° | 179.7° |
| N4 | C1 | C2 | S6 | 1.0° | 0.3° |
| N4 | C1 | C3 | N7 | 1.0° | 0.2° |
| N4 | C1 | C3 | C8 | 178.9° | 179.8° |
| C1 | N4 | C9 | H1 | 180.0° | 179.9° |
| C1 | N4 | C9 | N7 | 1.5° | 0.2° |
| C1 | N4 | C9 | S13 | 179.1° | 180.0° |
| C2 | C5 | C10 | N11 | 179.4° | 179.9° |
| C5 | C2 | S6 | C12 | 0.1° | 0.0° |
| C2 | C5 | C10 | C8 | 0.8° | 0.1° |
| C2 | C5 | N11 | C12 | 0.3° | 0.0° |
| C2 | C5 | C10 | H4 | 179.2° | 180.0° |
| S6 | C2 | C5 | C10 | 179.6° | 180.0° |
| S6 | C2 | C5 | N11 | 0.1° | 0.0° |
| C2 | S6 | C12 | N11 | 0.3° | 0.0° |
| C2 | S6 | C12 | H5 | 179.7° | 180.0° |
| C3 | N7 | C9 | N4 | 0.9° | 0.1° |
| N7 | C3 | C8 | C10 | 179.2° | 180.0° |
| C3 | N7 | C9 | S13 | 179.8° | 179.9° |
| N7 | C3 | C8 | H3 | 0.8° | 0.0° |
| C3 | C8 | C10 | C5 | 1.2° | 0.1° |
| C8 | C3 | N7 | C9 | 179.8° | 179.9° |
| C3 | C8 | C10 | H3 | 180.0° | 180.0° |
| C3 | C8 | C10 | H4 | 178.8° | 180.0° |
| N4 | C9 | N7 | S13 | 179.3° | 179.8° |
| N4 | C9 | S13 | C14 | 42.2° | 90.0° |
| N4 | C9 | S13 | O15 | 59.6° | 156.2° |
| C5 | C10 | C8 | H4 | 180.0° | 179.9° |
| C10 | C5 | N11 | C12 | 179.8° | 180.0° |
| C5 | C10 | C8 | H3 | 178.8° | 179.9° |
| C5 | N11 | C12 | S6 | 0.4° | 0.0° |
| N11 | C5 | C10 | C8 | 179.8° | 180.0° |
| N11 | C5 | C10 | H4 | 0.2° | 0.0° |
| C5 | N11 | C12 | H5 | 179.6° | 180.0° |
| S6 | C12 | N11 | H5 | 180.0° | 180.0° |
| N7 | C9 | S13 | C14 | 138.5° | 89.8° |
| N7 | C9 | S13 | O15 | 119.7° | 24.1° |
| N7 | C9 | N4 | H1 | 178.4° | 179.8° |
| C9 | S13 | C14 | O15 | 104.6° | 109.1° |
| C9 | S13 | C14 | C16 | 169.0° | 180.0° |
| S13 | C9 | N4 | H1 | 0.9° | 0.0° |
| C9 | S13 | C14 | H6 | 70.7° | 60.0° |
| C9 | S13 | C14 | H7 | 48.7° | 60.0° |
| S13 | C14 | C16 | H6 | 120.3° | 120.0° |
| S13 | C14 | C16 | H7 | 120.3° | 120.0° |
| S13 | C14 | C16 | C17 | 90.3° | 90.0° |
| S13 | C14 | C16 | N18 | 88.0° | 90.3° |
| S13 | C14 | H6 | H7 | 119.2° | 120.0° |
| O15 | S13 | C14 | C16 | 64.4° | 70.9° |
| O15 | S13 | C14 | H6 | 175.4° | 169.0° |
| O15 | S13 | C14 | H7 | 55.9° | 49.1° |
| C14 | C16 | C17 | N18 | 178.3° | 179.7° |
| C14 | C16 | C17 | C19 | 179.2° | 180.0° |
| C14 | C16 | C17 | C20 | 1.6° | 0.1° |
| C14 | C16 | N18 | C21 | 178.0° | 180.0° |
| C16 | C14 | H6 | H7 | 119.2° | 120.0° |
| C16 | C17 | C19 | C20 | 179.2° | 180.0° |
| C17 | C16 | N18 | C21 | 0.2° | 0.3° |
| C16 | C17 | C19 | C22 | 1.8° | 0.0° |
| C16 | C17 | C19 | O23 | 180.0° | 180.0° |
| C17 | C16 | C14 | H6 | 30.0° | 30.0° |
| C17 | C16 | C14 | H7 | 149.5° | 149.9° |
| C16 | C17 | C20 | H9 | 89.6° | 84.3° |
| C16 | C17 | C20 | H10 | 150.4° | 155.7° |
| C16 | C17 | C20 | H11 | 30.4° | 35.8° |
| N18 | C16 | C17 | C19 | 0.9° | 0.3° |
| N18 | C16 | C17 | C20 | 179.9° | 179.8° |
| C16 | N18 | C21 | C22 | 0.6° | 0.0° |
| N18 | C16 | C14 | H6 | 151.7° | 149.7° |
| N18 | C16 | C14 | H7 | 32.3° | 29.8° |
| C16 | N18 | C21 | H12 | 179.4° | 180.0° |
| C17 | C19 | C22 | O23 | 178.3° | 180.0° |
| C17 | C19 | C22 | C21 | 1.4° | 0.3° |
| C17 | C19 | C22 | C24 | 179.8° | 180.0° |
| C17 | C19 | O23 | C25 | 58.4° | 95.9° |
| C19 | C17 | C20 | H9 | 89.6° | 95.8° |
| C19 | C17 | C20 | H10 | 30.4° | 24.2° |
| C19 | C17 | C20 | H11 | 150.4° | 144.2° |
| C20 | C17 | C19 | C22 | 179.0° | 180.0° |
| C20 | C17 | C19 | O23 | 0.7° | 0.0° |
| C17 | C20 | H9 | H10 | 120.0° | 120.0° |
| C17 | C20 | H9 | H11 | 120.0° | 120.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.0° |
| N18 | C21 | C22 | C19 | 0.2° | 0.3° |
| N18 | C21 | C22 | H12 | 180.0° | 180.0° |
| N18 | C21 | C22 | C24 | 179.0° | 180.0° |
| C19 | C22 | C21 | C24 | 178.8° | 179.7° |
| C22 | C19 | O23 | C25 | 123.2° | 84.2° |
| C19 | C22 | C21 | H12 | 179.8° | 179.7° |
| C19 | C22 | C24 | H13 | 89.4° | 90.0° |
| C19 | C22 | C24 | H14 | 150.6° | 150.0° |
| C19 | C22 | C24 | H15 | 30.6° | 30.0° |
| O23 | C19 | C22 | C21 | 179.7° | 179.8° |
| O23 | C19 | C22 | C24 | 1.5° | 0.0° |
| C19 | O23 | C25 | C26 | 134.7° | 148.5° |
| C19 | O23 | C25 | C27 | 104.7° | 91.5° |
| C19 | O23 | C25 | H16 | 16.1° | 28.6° |
| C21 | C22 | C24 | H13 | 89.3° | 89.7° |
| C21 | C22 | C24 | H14 | 30.6° | 30.2° |
| C21 | C22 | C24 | H15 | 150.7° | 150.3° |
| C24 | C22 | C21 | H12 | 0.9° | 0.0° |
| C22 | C24 | H13 | H14 | 120.0° | 120.0° |
| C22 | C24 | H13 | H15 | 120.0° | 120.0° |
| C22 | C24 | H14 | H15 | 120.0° | 120.0° |
| O23 | C25 | C26 | C27 | 116.3° | 120.0° |
| O23 | C25 | C26 | H16 | 119.4° | 119.9° |
| O23 | C25 | C27 | H16 | 121.5° | 120.0° |
| O23 | C25 | C26 | H17 | 180.0° | 60.0° |
| O23 | C25 | C26 | H18 | 60.0° | 180.0° |
| O23 | C25 | C26 | H19 | 60.0° | 59.9° |
| O23 | C25 | C27 | H20 | 180.0° | 65.7° |
| O23 | C25 | C27 | H21 | 60.0° | 174.2° |
| O23 | C25 | C27 | H22 | 60.0° | 54.2° |
| C26 | C25 | C27 | H16 | 124.3° | 120.0° |
| C25 | C26 | H17 | H18 | 120.0° | 120.0° |
| C25 | C26 | H17 | H19 | 120.0° | 120.0° |
| C25 | C26 | H18 | H19 | 120.0° | 120.0° |
| C26 | C25 | C27 | H20 | 65.8° | 174.3° |
| C26 | C25 | C27 | H21 | 174.2° | 54.2° |
| C26 | C25 | C27 | H22 | 54.2° | 65.8° |
| C27 | C25 | C26 | H17 | 63.7° | 60.0° |
| C27 | C25 | C26 | H18 | 56.4° | 60.0° |
| C27 | C25 | C26 | H19 | 176.3° | 180.0° |
| C25 | C27 | H20 | H21 | 120.0° | 120.0° |
| C25 | C27 | H20 | H22 | 120.0° | 119.9° |
| C25 | C27 | H21 | H22 | 120.0° | 120.0° |
| H3 | C8 | C10 | H4 | 1.2° | 0.0° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
| H13 | C24 | H14 | H15 | 120.0° | 120.0° |
| H16 | C25 | C26 | H17 | 60.6° | 180.0° |
| H16 | C25 | C26 | H18 | 179.3° | 60.0° |
| H16 | C25 | C26 | H19 | 59.4° | 60.0° |
| H16 | C25 | C27 | H20 | 58.5° | 54.3° |
| H16 | C25 | C27 | H21 | 61.5° | 65.7° |
| H16 | C25 | C27 | H22 | 178.5° | 174.3° |
| H17 | C26 | H18 | H19 | 120.0° | 120.0° |
| H20 | C27 | H21 | H22 | 120.0° | 120.1° |
