A1C4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C23 | N22 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.35Å | 1.34Å | Aromatic |
| N22 | C19 | sing | 1.40Å | 1.41Å | |
| N22 | C26 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C12 | C7 | sing | 1.53Å | 1.53Å | |
| O15 | S13 | doub | 1.42Å | 1.42Å | |
| C16 | S13 | sing | 1.76Å | 1.76Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C6 | doub | 1.30Å | 1.31Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.29Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.46Å | 1.47Å | |
| N10 | S13 | sing | 1.66Å | 1.66Å | |
| N10 | C9 | sing | 1.47Å | 1.49Å | |
| S13 | O14 | doub | 1.42Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 107.6° | 107.5° |
| C24 | C23 | N22 | 108.3° | 108.2° |
| C24 | C23 | H15 | 125.8° | 125.9° |
| C23 | C24 | H16 | 126.2° | 126.3° |
| C24 | C25 | C26 | 107.4° | 107.5° |
| C25 | C24 | H16 | 126.2° | 126.2° |
| C24 | C25 | H20 | 126.3° | 126.3° |
| C23 | N22 | C19 | 126.8° | 125.7° |
| C23 | N22 | C26 | 108.1° | 108.7° |
| N22 | C23 | H15 | 125.8° | 125.9° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H12 | 119.8° | 119.9° |
| C17 | C18 | H13 | 120.0° | 120.0° |
| C18 | C19 | N22 | 121.2° | 120.1° |
| C18 | C19 | C20 | 118.7° | 119.9° |
| C19 | C18 | H13 | 119.9° | 120.1° |
| C25 | C26 | N22 | 108.6° | 108.2° |
| C26 | C25 | H20 | 126.3° | 126.2° |
| C25 | C26 | H21 | 125.7° | 125.9° |
| C19 | N22 | C26 | 125.1° | 125.7° |
| N22 | C19 | C20 | 120.1° | 120.1° |
| N22 | C26 | H21 | 125.7° | 125.9° |
| C17 | C16 | S13 | 122.1° | 120.0° |
| C17 | C16 | C21 | 119.7° | 120.1° |
| C16 | C17 | H12 | 119.8° | 119.9° |
| C19 | C20 | C21 | 120.7° | 120.0° |
| C19 | C20 | H19 | 119.7° | 120.0° |
| C12 | C11 | N10 | 111.7° | 108.8° |
| C11 | C12 | C7 | 108.6° | 109.3° |
| C12 | C11 | H8 | 108.9° | 109.6° |
| C12 | C11 | H9 | 108.9° | 109.6° |
| C11 | C12 | H10 | 109.7° | 109.4° |
| C11 | C12 | H11 | 109.7° | 109.5° |
| C11 | N10 | S13 | 118.7° | 120.7° |
| C11 | N10 | C9 | 121.1° | 118.7° |
| N10 | C11 | H8 | 108.9° | 109.5° |
| N10 | C11 | H9 | 108.9° | 109.6° |
| C12 | C7 | C6 | 111.8° | 109.5° |
| C12 | C7 | C8 | 106.3° | 109.5° |
| C12 | C7 | H5 | 109.1° | 109.4° |
| C7 | C12 | H10 | 109.6° | 109.5° |
| C7 | C12 | H11 | 109.7° | 109.5° |
| O15 | S13 | C16 | 108.2° | 106.4° |
| O15 | S13 | N10 | 110.1° | 106.4° |
| O15 | S13 | O14 | 121.2° | 123.2° |
| S13 | C16 | C21 | 118.2° | 119.9° |
| C16 | S13 | N10 | 100.4° | 107.2° |
| C16 | S13 | O14 | 104.5° | 106.4° |
| C16 | C21 | C20 | 120.4° | 120.1° |
| C16 | C21 | H14 | 119.8° | 119.9° |
| C20 | C21 | H14 | 119.8° | 120.0° |
| C21 | C20 | H19 | 119.6° | 120.0° |
| C6 | N5 | N4 | 109.8° | 109.7° |
| N5 | C6 | C7 | 126.6° | 126.3° |
| N5 | C6 | N2 | 107.2° | 107.3° |
| N5 | N4 | C3 | 109.7° | 109.6° |
| C6 | C7 | C8 | 110.9° | 109.5° |
| C7 | C6 | N2 | 126.2° | 126.3° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C7 | C8 | C9 | 108.2° | 109.3° |
| C8 | C7 | H5 | 109.1° | 109.5° |
| C7 | C8 | H6 | 109.8° | 109.5° |
| C7 | C8 | H7 | 109.8° | 109.5° |
| C6 | N2 | C3 | 105.9° | 106.0° |
| C6 | N2 | C1 | 127.7° | 127.0° |
| N4 | C3 | N2 | 107.5° | 107.3° |
| N4 | C3 | H4 | 126.3° | 126.3° |
| C3 | N2 | C1 | 126.3° | 127.0° |
| N2 | C3 | H4 | 126.3° | 126.3° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.4° |
| S13 | N10 | C9 | 120.0° | 120.6° |
| N10 | S13 | O14 | 110.3° | 106.4° |
| N10 | C9 | C8 | 113.6° | 108.8° |
| N10 | C9 | H17 | 108.4° | 109.6° |
| N10 | C9 | H18 | 108.4° | 109.6° |
| C9 | C8 | H6 | 109.8° | 109.5° |
| C9 | C8 | H7 | 109.8° | 109.5° |
| C8 | C9 | H17 | 108.4° | 109.6° |
| C8 | C9 | H18 | 108.4° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.6° |
| H8 | C11 | H9 | 109.5° | 109.7° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H16 | 180.0° | 180.0° |
| C24 | C23 | N22 | H15 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C23 | N22 | C19 | 179.2° | 180.0° |
| C24 | C23 | N22 | C26 | 0.5° | 0.3° |
| C23 | C24 | C25 | H20 | 179.9° | 180.0° |
| C25 | C24 | C23 | N22 | 0.4° | 0.1° |
| C24 | C25 | C26 | H20 | 180.0° | 179.8° |
| C24 | C25 | C26 | N22 | 0.2° | 0.4° |
| C25 | C24 | C23 | H15 | 179.6° | 180.0° |
| C24 | C25 | C26 | H21 | 179.8° | 179.7° |
| C23 | N22 | C19 | C18 | 33.8° | 0.3° |
| C23 | N22 | C26 | C25 | 0.4° | 0.5° |
| C23 | N22 | C19 | C26 | 178.5° | 179.6° |
| C23 | N22 | C19 | C20 | 147.6° | 179.6° |
| N22 | C23 | C24 | H16 | 179.6° | 180.0° |
| C23 | N22 | C26 | H21 | 179.6° | 179.7° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | N22 | 178.6° | 180.0° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | S13 | 179.6° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.2° |
| C18 | C19 | N22 | C20 | 178.5° | 179.9° |
| C18 | C19 | N22 | C26 | 144.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C19 | C20 | C21 | 0.6° | 0.2° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| C18 | C19 | C20 | H19 | 179.4° | 180.0° |
| C25 | C26 | N22 | C19 | 179.2° | 179.9° |
| C25 | C26 | N22 | H21 | 180.0° | 179.9° |
| C26 | C25 | C24 | H16 | 179.8° | 179.8° |
| N22 | C19 | C20 | C21 | 179.2° | 179.8° |
| N22 | C19 | C18 | H13 | 1.4° | 0.1° |
| C19 | N22 | C23 | H15 | 0.8° | 0.1° |
| N22 | C19 | C20 | H19 | 0.8° | 0.1° |
| C19 | N22 | C26 | H21 | 0.8° | 0.0° |
| C26 | N22 | C19 | C20 | 33.9° | 0.0° |
| C26 | N22 | C23 | H15 | 179.5° | 179.7° |
| N22 | C26 | C25 | H20 | 179.8° | 179.8° |
| C17 | C16 | S13 | O15 | 8.9° | 156.7° |
| C17 | C16 | S13 | C21 | 179.4° | 179.8° |
| C17 | C16 | C21 | C20 | 0.8° | 0.5° |
| C17 | C16 | S13 | N10 | 106.5° | 89.8° |
| C17 | C16 | S13 | O14 | 139.2° | 23.8° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C17 | C16 | C21 | H14 | 179.2° | 179.8° |
| C19 | C20 | C21 | C16 | 1.0° | 0.5° |
| C19 | C20 | C21 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | H13 | 179.9° | 180.0° |
| C19 | C20 | C21 | H14 | 179.0° | 179.8° |
| C12 | C11 | N10 | H8 | 120.3° | 119.8° |
| C12 | C11 | N10 | H9 | 120.3° | 119.8° |
| C11 | C12 | C7 | H10 | 119.9° | 119.9° |
| C11 | C12 | C7 | H11 | 119.9° | 120.0° |
| C11 | C12 | C7 | C6 | 168.7° | 178.6° |
| C11 | C12 | C7 | C8 | 70.1° | 61.4° |
| C12 | C11 | N10 | S13 | 151.2° | 126.4° |
| C12 | C11 | N10 | C9 | 34.0° | 53.6° |
| C11 | C12 | C7 | H5 | 47.5° | 58.6° |
| C12 | C11 | H8 | H9 | 119.0° | 120.5° |
| C11 | C12 | H10 | H11 | 120.4° | 120.0° |
| N10 | C11 | C12 | C7 | 51.7° | 54.7° |
| C11 | N10 | S13 | O15 | 23.0° | 23.6° |
| C11 | N10 | S13 | C16 | 90.9° | 90.0° |
| C11 | N10 | S13 | C9 | 174.8° | 180.0° |
| C11 | N10 | S13 | O14 | 159.3° | 156.5° |
| C11 | N10 | C9 | C8 | 32.2° | 53.6° |
| N10 | C11 | H8 | H9 | 119.0° | 120.3° |
| N10 | C11 | C12 | H10 | 68.1° | 174.6° |
| N10 | C11 | C12 | H11 | 171.6° | 65.3° |
| C11 | N10 | C9 | H17 | 88.4° | 173.4° |
| C11 | N10 | C9 | H18 | 152.8° | 66.2° |
| C12 | C7 | C6 | N5 | 25.7° | 59.9° |
| C12 | C7 | C6 | C8 | 118.5° | 120.1° |
| C12 | C7 | C6 | H5 | 121.0° | 119.9° |
| C12 | C7 | C8 | H5 | 117.6° | 120.0° |
| C12 | C7 | C6 | N2 | 153.6° | 119.9° |
| C12 | C7 | C8 | C9 | 67.0° | 61.4° |
| C12 | C7 | C8 | H6 | 52.8° | 58.6° |
| C12 | C7 | C8 | H7 | 173.2° | 178.7° |
| C7 | C12 | C11 | H8 | 68.6° | 174.4° |
| C7 | C12 | C11 | H9 | 172.1° | 65.1° |
| C7 | C12 | H10 | H11 | 120.4° | 120.1° |
| O15 | S13 | C16 | N10 | 115.4° | 113.5° |
| O15 | S13 | C16 | O14 | 130.4° | 133.0° |
| O15 | S13 | C16 | C21 | 171.8° | 23.5° |
| O15 | S13 | N10 | O14 | 136.3° | 132.9° |
| O15 | S13 | N10 | C9 | 162.2° | 156.5° |
| S13 | C16 | C21 | C20 | 179.8° | 179.8° |
| C16 | S13 | N10 | O14 | 109.8° | 113.5° |
| C16 | S13 | N10 | C9 | 83.9° | 90.0° |
| S13 | C16 | C17 | H12 | 0.4° | 0.0° |
| S13 | C16 | C21 | H14 | 0.2° | 0.0° |
| C16 | C21 | C20 | H14 | 180.0° | 179.7° |
| C21 | C16 | S13 | N10 | 72.9° | 90.0° |
| C21 | C16 | S13 | O14 | 41.4° | 156.5° |
| C21 | C16 | C17 | H12 | 179.8° | 179.7° |
| C16 | C21 | C20 | H19 | 179.0° | 179.7° |
| N5 | C6 | C7 | N2 | 179.3° | 179.8° |
| N5 | C6 | C7 | C8 | 92.8° | 60.2° |
| C6 | N5 | N4 | C3 | 0.5° | 0.2° |
| N5 | C6 | N2 | C3 | 0.3° | 0.2° |
| N5 | C6 | N2 | C1 | 179.8° | 179.8° |
| N5 | C6 | C7 | H5 | 146.7° | 179.8° |
| N4 | N5 | C6 | C7 | 179.8° | 179.9° |
| N4 | N5 | C6 | N2 | 0.4° | 0.0° |
| N5 | N4 | C3 | N2 | 0.3° | 0.3° |
| N5 | N4 | C3 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | H5 | 120.6° | 120.0° |
| C7 | C6 | N2 | C3 | 179.6° | 179.9° |
| C7 | C6 | N2 | C1 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 171.2° | 178.6° |
| C6 | C7 | C8 | H6 | 69.0° | 61.5° |
| C6 | C7 | C8 | H7 | 51.4° | 58.6° |
| C6 | C7 | C12 | H10 | 71.5° | 58.7° |
| C6 | C7 | C12 | H11 | 48.8° | 61.4° |
| C8 | C7 | C6 | N2 | 87.9° | 120.0° |
| C7 | C8 | C9 | N10 | 47.4° | 54.6° |
| C7 | C8 | C9 | H6 | 119.8° | 119.9° |
| C7 | C8 | C9 | H7 | 119.8° | 119.9° |
| C7 | C8 | H6 | H7 | 120.6° | 120.1° |
| C8 | C7 | C12 | H10 | 49.8° | 178.7° |
| C8 | C7 | C12 | H11 | 170.0° | 58.6° |
| C7 | C8 | C9 | H17 | 73.3° | 174.4° |
| C7 | C8 | C9 | H18 | 168.0° | 65.2° |
| C6 | N2 | C3 | N4 | 0.0° | 0.3° |
| C6 | N2 | C3 | C1 | 180.0° | 180.0° |
| C6 | N2 | C1 | H1 | 180.0° | 89.9° |
| C6 | N2 | C1 | H2 | 60.0° | 150.0° |
| C6 | N2 | C1 | H3 | 60.0° | 30.0° |
| C6 | N2 | C3 | H4 | 180.0° | 180.0° |
| N2 | C6 | C7 | H5 | 32.6° | 0.0° |
| N4 | C3 | N2 | H4 | 180.0° | 179.7° |
| N4 | C3 | N2 | C1 | 180.0° | 179.8° |
| C3 | N2 | C1 | H1 | 0.0° | 90.0° |
| C3 | N2 | C1 | H2 | 120.1° | 30.1° |
| C3 | N2 | C1 | H3 | 120.0° | 150.1° |
| N2 | C1 | H1 | H2 | 120.0° | 120.1° |
| N2 | C1 | H1 | H3 | 120.0° | 119.9° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H4 | 0.1° | 0.0° |
| S13 | N10 | C9 | C8 | 153.1° | 126.4° |
| S13 | N10 | C11 | H8 | 88.4° | 6.6° |
| S13 | N10 | C11 | H9 | 30.9° | 113.8° |
| S13 | N10 | C9 | H17 | 86.3° | 6.6° |
| S13 | N10 | C9 | H18 | 32.5° | 113.8° |
| C9 | N10 | S13 | O14 | 25.8° | 23.5° |
| N10 | C9 | C8 | H17 | 120.6° | 119.8° |
| N10 | C9 | C8 | H18 | 120.6° | 119.8° |
| N10 | C9 | C8 | H6 | 72.4° | 65.3° |
| N10 | C9 | C8 | H7 | 167.2° | 174.6° |
| C9 | N10 | C11 | H8 | 86.3° | 173.4° |
| C9 | N10 | C11 | H9 | 154.3° | 66.2° |
| N10 | C9 | H17 | H18 | 118.1° | 120.3° |
| C9 | C8 | C7 | H5 | 50.6° | 58.6° |
| C9 | C8 | H6 | H7 | 120.6° | 120.1° |
| C8 | C9 | H17 | H18 | 118.1° | 120.4° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C7 | C8 | H6 | 170.4° | 178.5° |
| H5 | C7 | C8 | H7 | 69.2° | 61.4° |
| H5 | C7 | C12 | H10 | 167.4° | 61.3° |
| H5 | C7 | C12 | H11 | 72.4° | 178.6° |
| H6 | C8 | C9 | H17 | 166.9° | 54.5° |
| H6 | C8 | C9 | H18 | 48.2° | 174.9° |
| H7 | C8 | C9 | H17 | 46.6° | 65.6° |
| H7 | C8 | C9 | H18 | 72.2° | 54.8° |
| H8 | C11 | C12 | H10 | 171.6° | 65.6° |
| H8 | C11 | C12 | H11 | 51.3° | 54.4° |
| H9 | C11 | C12 | H10 | 52.2° | 54.8° |
| H9 | C11 | C12 | H11 | 68.0° | 174.9° |
| H12 | C17 | C18 | H13 | 0.1° | 0.1° |
| H14 | C21 | C20 | H19 | 1.0° | 0.0° |
| H15 | C23 | C24 | H16 | 0.4° | 0.0° |
| H16 | C24 | C25 | H20 | 0.1° | 0.1° |
| H20 | C25 | C26 | H21 | 0.2° | 0.1° |
