J02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N1 | doub | 1.22Å | 1.34Å | |
| O2 | N1 | sing | 1.22Å | 1.35Å | |
| N1 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N9 | sing | 1.46Å | 1.45Å | |
| N9 | C13 | sing | 1.35Å | 1.33Å | Aromatic |
| N9 | N10 | sing | 1.29Å | 1.36Å | Aromatic |
| O18 | C16 | doub | 1.21Å | 1.25Å | |
| C13 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| N10 | N11 | doub | 1.29Å | 1.29Å | Aromatic |
| C12 | N11 | sing | 1.34Å | 1.35Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.46Å | |
| C14 | N15 | sing | 1.47Å | 1.43Å | |
| C16 | N15 | sing | 1.35Å | 1.33Å | |
| C16 | C19 | sing | 1.51Å | 1.61Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | S22 | sing | 1.81Å | 1.78Å | |
| O24 | S22 | sing | 1.52Å | 1.43Å | |
| S22 | O1 | doub | 1.42Å | 1.44Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å | |
| S22 | O4 | doub | 1.42Å | 1.62Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | O2 | 120.2° | 119.9° |
| O3 | N1 | C4 | 123.1° | 120.0° |
| O2 | N1 | C4 | 116.6° | 120.0° |
| N1 | C4 | C3 | 114.5° | 120.0° |
| N1 | C4 | C5 | 125.1° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C4 | C3 | H11 | 120.4° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H12 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H4 | 119.7° | 120.0° |
| C2 | C3 | H11 | 120.3° | 120.0° |
| C5 | C6 | C1 | 121.9° | 120.0° |
| C6 | C5 | H12 | 120.2° | 120.0° |
| C5 | C6 | H13 | 119.0° | 120.0° |
| C2 | C1 | C6 | 118.1° | 120.0° |
| C2 | C1 | C8 | 121.5° | 120.0° |
| C1 | C2 | H4 | 119.7° | 120.0° |
| C6 | C1 | C8 | 120.4° | 120.0° |
| C1 | C6 | H13 | 119.0° | 120.0° |
| C1 | C8 | N9 | 111.6° | 109.4° |
| C1 | C8 | H14 | 108.9° | 109.5° |
| C1 | C8 | H15 | 108.9° | 109.4° |
| C8 | N9 | C13 | 131.1° | 125.8° |
| C8 | N9 | N10 | 121.6° | 126.0° |
| N9 | C8 | H14 | 108.9° | 109.5° |
| N9 | C8 | H15 | 108.9° | 109.4° |
| C13 | N9 | N10 | 107.1° | 108.2° |
| N9 | C13 | C12 | 106.6° | 106.2° |
| N9 | C13 | H1 | 126.7° | 126.9° |
| N9 | N10 | N11 | 110.5° | 110.2° |
| O18 | C16 | N15 | 127.7° | 120.0° |
| O18 | C16 | C19 | 113.9° | 120.0° |
| C13 | C12 | N11 | 107.4° | 106.5° |
| C13 | C12 | C14 | 129.4° | 126.7° |
| C12 | C13 | H1 | 126.7° | 126.9° |
| N10 | N11 | C12 | 108.3° | 108.9° |
| N11 | C12 | C14 | 123.2° | 126.8° |
| C12 | C14 | N15 | 112.5° | 109.5° |
| C12 | C14 | H2 | 108.7° | 109.5° |
| C12 | C14 | H3 | 108.7° | 109.5° |
| C14 | N15 | C16 | 115.1° | 120.0° |
| N15 | C14 | H2 | 108.7° | 109.5° |
| N15 | C14 | H3 | 108.7° | 109.4° |
| C14 | N15 | H16 | 122.4° | 120.0° |
| N15 | C16 | C19 | 118.2° | 120.0° |
| C16 | N15 | H16 | 122.5° | 120.1° |
| C16 | C19 | C21 | 112.0° | 109.5° |
| C16 | C19 | C20 | 110.5° | 109.4° |
| C16 | C19 | S22 | 105.7° | 109.4° |
| C21 | C19 | C20 | 110.9° | 109.5° |
| C21 | C19 | S22 | 107.3° | 109.5° |
| C19 | C21 | H8 | 109.5° | 109.5° |
| C19 | C21 | H9 | 109.4° | 109.5° |
| C19 | C21 | H10 | 109.5° | 109.5° |
| C20 | C19 | S22 | 110.2° | 109.4° |
| C19 | C20 | H5 | 109.5° | 109.4° |
| C19 | C20 | H6 | 109.5° | 109.4° |
| C19 | C20 | H7 | 109.5° | 109.5° |
| C19 | S22 | O24 | 109.7° | 104.4° |
| C19 | S22 | O1 | 109.0° | 110.6° |
| C19 | S22 | O4 | 105.6° | 110.5° |
| O24 | S22 | O1 | 119.3° | 104.3° |
| S22 | O24 | H18 | 109.5° | 114.0° |
| O24 | S22 | O4 | 104.8° | 104.3° |
| O1 | S22 | O4 | 107.4° | 121.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H10 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | O2 | C4 | 177.9° | 180.0° |
| O3 | N1 | C4 | C3 | 4.8° | 180.0° |
| O3 | N1 | C4 | C5 | 176.9° | 0.0° |
| O2 | N1 | C4 | C3 | 173.0° | 0.0° |
| O2 | N1 | C4 | C5 | 5.3° | 180.0° |
| N1 | C4 | C3 | C5 | 178.4° | 180.0° |
| N1 | C4 | C3 | C2 | 179.8° | 180.0° |
| N1 | C4 | C5 | C6 | 179.5° | 179.8° |
| N1 | C4 | C3 | H11 | 0.2° | 0.0° |
| N1 | C4 | C5 | H12 | 0.5° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.2° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C4 | C3 | C2 | H4 | 178.5° | 180.0° |
| C3 | C4 | C5 | H12 | 178.7° | 179.9° |
| C5 | C4 | C3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H12 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 1.3° | 0.5° |
| C5 | C4 | C3 | H11 | 178.6° | 180.0° |
| C4 | C5 | C6 | H13 | 178.7° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C3 | C2 | C1 | C8 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.6° |
| C5 | C6 | C1 | H13 | 180.0° | 179.5° |
| C5 | C6 | C1 | C8 | 179.7° | 179.7° |
| C2 | C1 | C6 | C8 | 179.0° | 179.7° |
| C2 | C1 | C8 | N9 | 70.9° | 90.0° |
| C1 | C2 | C3 | H11 | 178.5° | 180.0° |
| C2 | C1 | C6 | H13 | 178.6° | 179.9° |
| C2 | C1 | C8 | H14 | 49.4° | 150.0° |
| C2 | C1 | C8 | H15 | 168.8° | 29.9° |
| C6 | C1 | C8 | N9 | 108.0° | 90.3° |
| C6 | C1 | C2 | H4 | 178.5° | 179.7° |
| C1 | C6 | C5 | H12 | 178.7° | 179.6° |
| C6 | C1 | C8 | H14 | 131.6° | 29.7° |
| C6 | C1 | C8 | H15 | 12.3° | 149.7° |
| C1 | C8 | N9 | H14 | 120.3° | 120.1° |
| C1 | C8 | N9 | H15 | 120.3° | 119.9° |
| C1 | C8 | N9 | C13 | 86.1° | 125.1° |
| C1 | C8 | N9 | N10 | 88.3° | 54.7° |
| C8 | C1 | C2 | H4 | 0.4° | 0.0° |
| C8 | C1 | C6 | H13 | 0.4° | 0.3° |
| C1 | C8 | H14 | H15 | 119.0° | 120.0° |
| C8 | N9 | C13 | N10 | 175.0° | 179.8° |
| C8 | N9 | C13 | C12 | 177.1° | 180.0° |
| C8 | N9 | N10 | N11 | 178.1° | 179.8° |
| C8 | N9 | C13 | H1 | 2.9° | 0.0° |
| N9 | C8 | H14 | H15 | 119.0° | 120.0° |
| N9 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | N9 | N10 | N11 | 2.5° | 0.4° |
| N9 | C13 | C12 | N11 | 1.0° | 0.0° |
| N9 | C13 | C12 | C14 | 179.2° | 179.8° |
| C13 | N9 | C8 | H14 | 153.6° | 5.0° |
| C13 | N9 | C8 | H15 | 34.2° | 115.0° |
| N10 | N9 | C13 | C12 | 2.1° | 0.2° |
| N9 | N10 | N11 | C12 | 1.9° | 0.4° |
| N10 | N9 | C13 | H1 | 177.9° | 179.7° |
| N10 | N9 | C8 | H14 | 32.0° | 174.7° |
| N10 | N9 | C8 | H15 | 151.3° | 65.3° |
| O18 | C16 | N15 | C14 | 0.9° | 0.0° |
| O18 | C16 | N15 | C19 | 175.4° | 180.0° |
| O18 | C16 | C19 | C21 | 22.3° | 120.0° |
| O18 | C16 | C19 | C20 | 146.5° | 120.0° |
| O18 | C16 | C19 | S22 | 94.3° | 0.0° |
| O18 | C16 | N15 | H16 | 179.1° | 180.0° |
| C13 | C12 | N11 | N10 | 0.5° | 0.3° |
| C13 | C12 | N11 | C14 | 179.8° | 179.7° |
| C13 | C12 | C14 | N15 | 144.9° | 94.7° |
| C13 | C12 | C14 | H2 | 24.4° | 145.3° |
| C13 | C12 | C14 | H3 | 94.7° | 25.2° |
| N10 | N11 | C12 | C14 | 179.3° | 180.0° |
| N11 | C12 | C14 | N15 | 35.3° | 85.0° |
| N11 | C12 | C13 | H1 | 179.0° | 180.0° |
| N11 | C12 | C14 | H2 | 155.8° | 35.0° |
| N11 | C12 | C14 | H3 | 85.1° | 155.1° |
| C12 | C14 | N15 | H2 | 120.5° | 120.0° |
| C12 | C14 | N15 | H3 | 120.4° | 120.0° |
| C12 | C14 | N15 | C16 | 130.8° | 180.0° |
| C14 | C12 | C13 | H1 | 0.8° | 0.3° |
| C12 | C14 | H2 | H3 | 118.6° | 120.1° |
| C12 | C14 | N15 | H16 | 49.2° | 0.0° |
| C14 | N15 | C16 | H16 | 180.0° | 180.0° |
| C14 | N15 | C16 | C19 | 176.3° | 180.0° |
| N15 | C14 | H2 | H3 | 118.6° | 119.9° |
| N15 | C16 | C19 | C21 | 161.7° | 60.0° |
| N15 | C16 | C19 | C20 | 37.5° | 60.1° |
| N15 | C16 | C19 | S22 | 81.7° | 180.0° |
| C16 | N15 | C14 | H2 | 108.7° | 60.0° |
| C16 | N15 | C14 | H3 | 10.4° | 60.0° |
| C16 | C19 | C21 | C20 | 123.9° | 120.0° |
| C16 | C19 | C21 | S22 | 115.6° | 120.0° |
| C16 | C19 | C20 | S22 | 116.5° | 119.9° |
| C16 | C19 | S22 | O24 | 44.4° | 180.0° |
| C16 | C19 | S22 | O1 | 176.7° | 68.3° |
| C16 | C19 | C20 | H5 | 180.0° | 60.0° |
| C16 | C19 | C20 | H6 | 60.0° | 180.0° |
| C16 | C19 | C20 | H7 | 60.0° | 60.0° |
| C16 | C19 | C21 | H8 | 180.0° | 59.9° |
| C16 | C19 | C21 | H9 | 60.0° | 180.0° |
| C16 | C19 | C21 | H10 | 60.0° | 60.0° |
| C19 | C16 | N15 | H16 | 3.7° | 0.0° |
| C16 | C19 | S22 | O4 | 68.1° | 68.4° |
| C21 | C19 | C20 | S22 | 118.7° | 120.0° |
| C21 | C19 | S22 | O24 | 75.3° | 60.0° |
| C21 | C19 | S22 | O1 | 57.1° | 171.6° |
| C21 | C19 | C20 | H5 | 55.2° | 60.0° |
| C21 | C19 | C20 | H6 | 64.8° | 60.0° |
| C21 | C19 | C20 | H7 | 175.2° | 180.0° |
| C19 | C21 | H8 | H9 | 120.0° | 120.1° |
| C19 | C21 | H8 | H10 | 120.0° | 120.0° |
| C19 | C21 | H9 | H10 | 120.0° | 120.0° |
| C21 | C19 | S22 | O4 | 172.2° | 51.6° |
| C20 | C19 | S22 | O24 | 163.8° | 60.0° |
| C20 | C19 | S22 | O1 | 63.8° | 51.6° |
| C19 | C20 | H5 | H6 | 120.0° | 119.9° |
| C19 | C20 | H5 | H7 | 120.0° | 120.0° |
| C19 | C20 | H6 | H7 | 120.0° | 120.0° |
| C20 | C19 | C21 | H8 | 56.1° | 179.9° |
| C20 | C19 | C21 | H9 | 176.1° | 60.0° |
| C20 | C19 | C21 | H10 | 64.0° | 60.0° |
| C20 | C19 | S22 | O4 | 51.3° | 171.7° |
| C19 | S22 | O24 | O1 | 126.8° | 116.1° |
| C19 | S22 | O24 | O4 | 113.0° | 116.0° |
| C19 | S22 | O1 | O4 | 114.0° | 131.5° |
| S22 | C19 | C20 | H5 | 63.5° | 180.0° |
| S22 | C19 | C20 | H6 | 176.5° | 60.0° |
| S22 | C19 | C20 | H7 | 56.5° | 60.0° |
| S22 | C19 | C21 | H8 | 64.4° | 60.1° |
| S22 | C19 | C21 | H9 | 55.6° | 60.0° |
| S22 | C19 | C21 | H10 | 175.6° | 180.0° |
| C19 | S22 | O24 | H18 | 113.0° | 180.0° |
| O24 | S22 | O1 | O4 | 118.9° | 116.8° |
| O1 | S22 | O24 | H18 | 120.2° | 63.9° |
| H2 | C14 | N15 | H16 | 71.3° | 120.0° |
| H3 | C14 | N15 | H16 | 169.6° | 120.0° |
| H4 | C2 | C3 | H11 | 1.5° | 0.0° |
| H5 | C20 | H6 | H7 | 120.0° | 120.0° |
| H8 | C21 | H9 | H10 | 120.0° | 119.9° |
| H12 | C5 | C6 | H13 | 1.3° | 0.2° |
| H18 | O24 | S22 | O4 | 0.0° | 63.9° |
