JFW
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 | 1.47Å | Aromatic |
| C1 | N4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | S6 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | N7 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| N4 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | N11 | sing | 1.35Å | 1.41Å | Aromatic |
| S6 | C12 | sing | 1.71Å | 1.73Å | Aromatic |
| N7 | C9 | doub | 1.31Å | 1.42Å | Aromatic |
| C8 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C9 | S13 | sing | 1.76Å | 1.70Å | |
| N11 | C12 | doub | 1.28Å | 1.33Å | Aromatic |
| S13 | C14 | sing | 1.81Å | 1.83Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | N17 | sing | 1.32Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.49Å | |
| N17 | C20 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O22 | sing | 1.36Å | 1.39Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.47Å | |
| O22 | C24 | sing | 1.43Å | 1.45Å | |
| 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 | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.0° | 120.0° |
| C2 | C1 | N4 | 130.9° | 133.7° |
| C1 | C2 | C5 | 117.3° | 120.1° |
| C1 | C2 | S6 | 132.4° | 131.8° |
| C3 | C1 | N4 | 109.1° | 106.3° |
| C1 | C3 | N7 | 106.7° | 107.2° |
| C1 | C3 | C8 | 121.3° | 119.5° |
| C1 | N4 | C9 | 106.2° | 107.2° |
| C1 | N4 | H1 | 126.9° | 126.4° |
| C5 | C2 | S6 | 110.2° | 108.1° |
| C2 | C5 | C10 | 121.7° | 118.9° |
| C2 | C5 | N11 | 112.8° | 111.8° |
| C2 | S6 | C12 | 91.0° | 90.8° |
| N7 | C3 | C8 | 132.1° | 133.3° |
| C3 | N7 | C9 | 105.5° | 109.6° |
| C3 | C8 | C10 | 118.5° | 120.5° |
| C3 | C8 | H3 | 120.8° | 119.8° |
| N4 | C9 | N7 | 112.6° | 109.8° |
| N4 | C9 | S13 | 125.8° | 125.1° |
| C9 | N4 | H1 | 126.9° | 126.5° |
| C10 | C5 | N11 | 125.5° | 129.3° |
| C5 | C10 | C8 | 121.2° | 121.0° |
| C5 | C10 | H4 | 119.4° | 119.5° |
| C5 | N11 | C12 | 110.9° | 117.9° |
| S6 | C12 | N11 | 115.1° | 111.5° |
| S6 | C12 | H5 | 122.5° | 124.3° |
| N7 | C9 | S13 | 121.6° | 125.1° |
| C10 | C8 | H3 | 120.8° | 119.7° |
| C8 | C10 | H4 | 119.4° | 119.5° |
| C9 | S13 | C14 | 109.1° | 100.0° |
| N11 | C12 | H5 | 122.5° | 124.3° |
| S13 | C14 | C15 | 111.8° | 109.5° |
| S13 | C14 | H6 | 108.9° | 109.5° |
| S13 | C14 | H7 | 108.9° | 109.5° |
| C14 | C15 | C16 | 121.1° | 119.6° |
| C14 | C15 | N17 | 117.9° | 119.6° |
| C15 | C14 | H6 | 108.9° | 109.5° |
| C15 | C14 | H7 | 108.9° | 109.4° |
| C16 | C15 | N17 | 121.0° | 120.8° |
| C15 | C16 | C18 | 117.1° | 119.1° |
| C15 | C16 | C19 | 121.7° | 120.5° |
| C15 | N17 | C20 | 120.3° | 121.9° |
| C18 | C16 | C19 | 121.2° | 120.4° |
| C16 | C18 | C21 | 122.2° | 118.3° |
| C16 | C18 | O22 | 119.7° | 120.9° |
| C16 | C19 | H8 | 109.5° | 109.5° |
| C16 | C19 | H9 | 109.5° | 109.5° |
| C16 | C19 | H10 | 109.4° | 109.5° |
| N17 | C20 | C21 | 122.9° | 120.8° |
| N17 | C20 | H11 | 118.5° | 119.6° |
| C21 | C18 | O22 | 118.1° | 120.9° |
| C18 | C21 | C20 | 116.5° | 119.1° |
| C18 | C21 | C23 | 122.0° | 120.4° |
| C18 | O22 | C24 | 116.8° | 117.0° |
| C20 | C21 | C23 | 121.5° | 120.5° |
| C21 | C20 | H11 | 118.6° | 119.6° |
| C21 | C23 | H12 | 109.5° | 109.5° |
| C21 | C23 | H13 | 109.5° | 109.4° |
| C21 | C23 | H14 | 109.5° | 109.4° |
| O22 | C24 | H15 | 109.5° | 109.5° |
| O22 | C24 | H16 | 109.5° | 109.5° |
| O22 | C24 | H17 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.4° | 109.4° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.4° | 109.4° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 178.5° | 179.8° |
| C1 | C2 | C5 | S6 | 179.2° | 179.9° |
| C2 | C1 | C3 | N7 | 179.0° | 180.0° |
| C2 | C1 | C3 | C8 | 0.6° | 0.0° |
| C2 | C1 | N4 | C9 | 179.5° | 180.0° |
| C1 | C2 | C5 | C10 | 0.8° | 0.1° |
| C1 | C2 | C5 | N11 | 178.5° | 180.0° |
| C1 | C2 | S6 | C12 | 179.7° | 180.0° |
| C2 | C1 | N4 | H1 | 0.6° | 0.0° |
| C3 | C1 | C2 | C5 | 0.4° | 0.1° |
| C3 | C1 | C2 | S6 | 178.7° | 180.0° |
| C1 | C3 | N7 | C8 | 179.5° | 180.0° |
| C3 | C1 | N4 | C9 | 1.2° | 0.3° |
| C1 | C3 | N7 | C9 | 0.4° | 0.1° |
| C1 | C3 | C8 | C10 | 0.3° | 0.0° |
| C3 | C1 | N4 | H1 | 178.8° | 179.7° |
| C1 | C3 | C8 | H3 | 179.6° | 179.9° |
| N4 | C1 | C2 | C5 | 178.5° | 179.7° |
| N4 | C1 | C2 | S6 | 0.6° | 0.3° |
| N4 | C1 | C3 | N7 | 0.5° | 0.2° |
| N4 | C1 | C3 | C8 | 179.1° | 179.8° |
| C1 | N4 | C9 | H1 | 180.0° | 180.0° |
| C1 | N4 | C9 | N7 | 1.5° | 0.2° |
| C1 | N4 | C9 | S13 | 179.2° | 180.0° |
| C2 | C5 | C10 | N11 | 177.4° | 179.9° |
| C5 | C2 | S6 | C12 | 1.3° | 0.0° |
| C2 | C5 | C10 | C8 | 1.8° | 0.1° |
| C2 | C5 | N11 | C12 | 2.3° | 0.0° |
| C2 | C5 | C10 | H4 | 178.2° | 180.0° |
| S6 | C2 | C5 | C10 | 180.0° | 180.0° |
| S6 | C2 | C5 | N11 | 2.3° | 0.0° |
| C2 | S6 | C12 | N11 | 0.0° | 0.0° |
| C2 | S6 | C12 | H5 | 180.0° | 180.0° |
| C3 | N7 | C9 | N4 | 1.2° | 0.1° |
| N7 | C3 | C8 | C10 | 179.8° | 180.0° |
| C3 | N7 | C9 | S13 | 179.5° | 179.8° |
| N7 | C3 | C8 | H3 | 0.1° | 0.0° |
| C3 | C8 | C10 | C5 | 1.5° | 0.0° |
| C8 | C3 | N7 | C9 | 179.9° | 179.9° |
| C3 | C8 | C10 | H3 | 180.0° | 180.0° |
| C3 | C8 | C10 | H4 | 178.5° | 180.0° |
| N4 | C9 | N7 | S13 | 179.4° | 179.7° |
| N4 | C9 | S13 | C14 | 33.6° | 180.0° |
| C5 | C10 | C8 | H4 | 180.0° | 180.0° |
| C10 | C5 | N11 | C12 | 179.9° | 179.9° |
| C5 | C10 | C8 | H3 | 178.5° | 180.0° |
| C5 | N11 | C12 | S6 | 1.4° | 0.0° |
| N11 | C5 | C10 | C8 | 179.2° | 180.0° |
| N11 | C5 | C10 | H4 | 0.8° | 0.0° |
| C5 | N11 | C12 | H5 | 178.7° | 180.0° |
| S6 | C12 | N11 | H5 | 180.0° | 180.0° |
| N7 | C9 | S13 | C14 | 145.7° | 0.3° |
| N7 | C9 | N4 | H1 | 178.5° | 179.8° |
| C9 | S13 | C14 | C15 | 177.3° | 180.0° |
| S13 | C9 | N4 | H1 | 0.8° | 0.0° |
| C9 | S13 | C14 | H6 | 62.3° | 60.0° |
| C9 | S13 | C14 | H7 | 57.0° | 60.0° |
| S13 | C14 | C15 | H6 | 120.4° | 120.0° |
| S13 | C14 | C15 | H7 | 120.4° | 120.0° |
| S13 | C14 | C15 | C16 | 88.2° | 90.0° |
| S13 | C14 | C15 | N17 | 91.3° | 90.3° |
| S13 | C14 | H6 | H7 | 118.9° | 120.0° |
| C14 | C15 | C16 | N17 | 179.5° | 179.7° |
| C14 | C15 | C16 | C18 | 179.4° | 180.0° |
| C14 | C15 | C16 | C19 | 0.5° | 0.0° |
| C14 | C15 | N17 | C20 | 179.4° | 180.0° |
| C15 | C14 | H6 | H7 | 118.9° | 119.9° |
| C15 | C16 | C18 | C19 | 178.9° | 180.0° |
| C16 | C15 | N17 | C20 | 0.1° | 0.3° |
| C15 | C16 | C18 | C21 | 1.7° | 0.0° |
| C15 | C16 | C18 | O22 | 179.9° | 180.0° |
| C16 | C15 | C14 | H6 | 32.2° | 30.0° |
| C16 | C15 | C14 | H7 | 151.5° | 150.0° |
| C15 | C16 | C19 | H8 | 89.5° | 90.0° |
| C15 | C16 | C19 | H9 | 150.6° | 150.0° |
| C15 | C16 | C19 | H10 | 30.6° | 30.1° |
| N17 | C15 | C16 | C18 | 1.1° | 0.2° |
| N17 | C15 | C16 | C19 | 179.9° | 179.7° |
| C15 | N17 | C20 | C21 | 0.8° | 0.0° |
| N17 | C15 | C14 | H6 | 148.3° | 149.7° |
| N17 | C15 | C14 | H7 | 29.1° | 29.8° |
| C15 | N17 | C20 | H11 | 179.2° | 180.0° |
| C16 | C18 | C21 | O22 | 178.4° | 180.0° |
| C16 | C18 | C21 | C20 | 1.1° | 0.3° |
| C16 | C18 | C21 | C23 | 178.7° | 180.0° |
| C16 | C18 | O22 | C24 | 103.2° | 90.0° |
| C18 | C16 | C19 | H8 | 89.4° | 90.0° |
| C18 | C16 | C19 | H9 | 30.6° | 30.0° |
| C18 | C16 | C19 | H10 | 150.6° | 150.0° |
| C19 | C16 | C18 | C21 | 179.4° | 180.0° |
| C19 | C16 | C18 | O22 | 1.0° | 0.0° |
| C16 | C19 | H8 | H9 | 120.0° | 120.0° |
| C16 | C19 | H8 | H10 | 120.0° | 120.1° |
| C16 | C19 | H9 | H10 | 120.0° | 120.0° |
| N17 | C20 | C21 | C18 | 0.3° | 0.3° |
| N17 | C20 | C21 | H11 | 180.0° | 180.0° |
| N17 | C20 | C21 | C23 | 179.9° | 180.0° |
| C18 | C21 | C20 | C23 | 179.8° | 179.7° |
| C21 | C18 | O22 | C24 | 78.4° | 90.1° |
| C18 | C21 | C20 | H11 | 179.7° | 179.7° |
| C18 | C21 | C23 | H12 | 90.1° | 90.0° |
| C18 | C21 | C23 | H13 | 149.9° | 150.0° |
| C18 | C21 | C23 | H14 | 29.9° | 30.0° |
| O22 | C18 | C21 | C20 | 179.5° | 179.7° |
| O22 | C18 | C21 | C23 | 0.3° | 0.0° |
| C18 | O22 | C24 | H15 | 180.0° | 179.9° |
| C18 | O22 | C24 | H16 | 60.0° | 60.0° |
| C18 | O22 | C24 | H17 | 60.0° | 60.0° |
| C20 | C21 | C23 | H12 | 90.1° | 89.7° |
| C20 | C21 | C23 | H13 | 29.9° | 30.3° |
| C20 | C21 | C23 | H14 | 149.9° | 150.3° |
| C23 | C21 | C20 | H11 | 0.1° | 0.0° |
| C21 | C23 | H12 | H13 | 120.0° | 120.0° |
| C21 | C23 | H12 | H14 | 120.0° | 120.0° |
| C21 | C23 | H13 | H14 | 120.0° | 119.9° |
| O22 | C24 | H15 | H16 | 120.0° | 120.0° |
| O22 | C24 | H15 | H17 | 120.0° | 120.0° |
| O22 | C24 | H16 | H17 | 120.0° | 120.0° |
| H3 | C8 | C10 | H4 | 1.5° | 0.1° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H12 | C23 | H13 | H14 | 120.0° | 120.1° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
