66J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| CL23 | C22 | sing | 1.74Å | 1.72Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.38Å | Aromatic |
| C22 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C20 | sing | 1.48Å | 1.45Å | |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C7 | S19 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | C13 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C24 | sing | 1.43Å | 1.43Å | |
| C13 | C8 | sing | 1.53Å | 1.52Å | |
| C13 | N12 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | trip | 1.17Å | 1.20Å | |
| C8 | S9 | sing | 1.82Å | 1.77Å | |
| O18 | S9 | doub | 1.42Å | 1.45Å | |
| N12 | C11 | sing | 1.38Å | 1.38Å | |
| C25 | C26 | sing | 1.47Å | 1.46Å | |
| S9 | N10 | sing | 1.67Å | 1.73Å | |
| S9 | O16 | doub | 1.42Å | 1.45Å | |
| C11 | N10 | sing | 1.39Å | 1.43Å | |
| C11 | N15 | doub | 1.30Å | 1.29Å | |
| N10 | C17 | sing | 1.47Å | 1.48Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | 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 | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N5 | C4 | 116.7° | 122.1° |
| N5 | C6 | C1 | 124.6° | 120.8° |
| N5 | C6 | H13 | 117.7° | 119.6° |
| N5 | C4 | C3 | 123.1° | 120.9° |
| N5 | C4 | H12 | 118.4° | 119.5° |
| C6 | C1 | C20 | 122.5° | 120.5° |
| C6 | C1 | C2 | 116.6° | 119.0° |
| C1 | C6 | H13 | 117.7° | 119.6° |
| CL23 | C22 | C21 | 122.3° | 122.5° |
| CL23 | C22 | C7 | 125.6° | 122.5° |
| C22 | C21 | C20 | 115.2° | 114.7° |
| C21 | C22 | C7 | 112.1° | 115.1° |
| C22 | C21 | H7 | 122.4° | 122.7° |
| C21 | C20 | C1 | 131.0° | 125.3° |
| C21 | C20 | S19 | 108.3° | 109.5° |
| C20 | C21 | H7 | 122.4° | 122.6° |
| C22 | C7 | S19 | 109.4° | 109.7° |
| C22 | C7 | C13 | 130.8° | 125.1° |
| C4 | C3 | C2 | 118.2° | 119.1° |
| C4 | C3 | C24 | 122.2° | 120.5° |
| C3 | C4 | H12 | 118.5° | 119.6° |
| C20 | C1 | C2 | 120.8° | 120.5° |
| C1 | C20 | S19 | 120.5° | 125.3° |
| C1 | C2 | C3 | 120.8° | 118.1° |
| C1 | C2 | H11 | 119.6° | 120.9° |
| C20 | S19 | C7 | 95.0° | 91.0° |
| C14 | C13 | C7 | 109.7° | 109.6° |
| C14 | C13 | C8 | 106.9° | 109.5° |
| C14 | C13 | N12 | 105.0° | 109.5° |
| C13 | C14 | H1 | 109.5° | 109.5° |
| C13 | C14 | H2 | 109.4° | 109.5° |
| C13 | C14 | H3 | 109.5° | 109.5° |
| S19 | C7 | C13 | 119.7° | 125.1° |
| C7 | C13 | C8 | 113.3° | 109.5° |
| C7 | C13 | N12 | 115.6° | 109.5° |
| C2 | C3 | C24 | 119.6° | 120.4° |
| C3 | C2 | H11 | 119.6° | 121.0° |
| C3 | C24 | C25 | 178.9° | 180.0° |
| C8 | C13 | N12 | 105.6° | 109.2° |
| C13 | C8 | S9 | 111.3° | 108.2° |
| C13 | C8 | H14 | 109.0° | 109.7° |
| C13 | C8 | H15 | 109.0° | 109.7° |
| C13 | N12 | C11 | 125.4° | 119.9° |
| C13 | N12 | H16 | 117.3° | 120.0° |
| C24 | C25 | C26 | 178.0° | 180.0° |
| C8 | S9 | O18 | 109.5° | 110.8° |
| C8 | S9 | N10 | 102.2° | 102.5° |
| C8 | S9 | O16 | 107.9° | 110.8° |
| S9 | C8 | H14 | 109.0° | 109.9° |
| S9 | C8 | H15 | 109.0° | 109.6° |
| O18 | S9 | N10 | 107.0° | 104.4° |
| O18 | S9 | O16 | 120.8° | 121.3° |
| N12 | C11 | N10 | 115.9° | 117.7° |
| N12 | C11 | N15 | 123.9° | 121.1° |
| C11 | N12 | H16 | 117.3° | 120.1° |
| C25 | C26 | H8 | 109.5° | 109.4° |
| C25 | C26 | H9 | 109.5° | 109.5° |
| C25 | C26 | H10 | 109.5° | 109.4° |
| N10 | S9 | O16 | 107.9° | 104.9° |
| S9 | N10 | C11 | 124.7° | 116.7° |
| S9 | N10 | C17 | 112.9° | 121.7° |
| N10 | C11 | N15 | 120.2° | 121.1° |
| C11 | N10 | C17 | 122.3° | 121.6° |
| C11 | N15 | H17 | 112.0° | 120.0° |
| N10 | C17 | H4 | 109.5° | 109.4° |
| N10 | C17 | H5 | 109.5° | 109.5° |
| N10 | C17 | H6 | 109.5° | 109.4° |
| H1 | C14 | H2 | 109.5° | 109.4° |
| H1 | C14 | H3 | 109.5° | 109.4° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C1 | H13 | 180.0° | 179.9° |
| C6 | N5 | C4 | C3 | 0.4° | 0.3° |
| N5 | C6 | C1 | C20 | 174.5° | 180.0° |
| N5 | C6 | C1 | C2 | 0.8° | 0.3° |
| C6 | N5 | C4 | H12 | 179.6° | 179.9° |
| C4 | N5 | C6 | C1 | 0.8° | 0.0° |
| N5 | C4 | C3 | H12 | 180.0° | 179.8° |
| N5 | C4 | C3 | C2 | 1.6° | 0.3° |
| N5 | C4 | C3 | C24 | 179.4° | 180.0° |
| C4 | N5 | C6 | H13 | 179.2° | 180.0° |
| C6 | C1 | C20 | C21 | 13.3° | 179.8° |
| C6 | C1 | C20 | C2 | 175.0° | 179.7° |
| C6 | C1 | C20 | S19 | 173.0° | 0.4° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | H11 | 179.5° | 179.7° |
| CL23 | C22 | C21 | C7 | 178.3° | 180.0° |
| CL23 | C22 | C21 | C20 | 179.5° | 180.0° |
| CL23 | C22 | C7 | S19 | 178.8° | 180.0° |
| CL23 | C22 | C7 | C13 | 1.0° | 0.0° |
| CL23 | C22 | C21 | H7 | 0.5° | 0.3° |
| C22 | C21 | C20 | H7 | 180.0° | 179.7° |
| C22 | C21 | C20 | C1 | 175.6° | 180.0° |
| C22 | C21 | C20 | S19 | 1.3° | 0.1° |
| C21 | C22 | C7 | S19 | 0.5° | 0.0° |
| C21 | C22 | C7 | C13 | 179.2° | 180.0° |
| C20 | C21 | C22 | C7 | 1.2° | 0.0° |
| C21 | C20 | C1 | S19 | 173.7° | 179.9° |
| C21 | C20 | C1 | C2 | 161.8° | 0.1° |
| C21 | C20 | S19 | C7 | 0.8° | 0.0° |
| C22 | C7 | S19 | C20 | 0.2° | 0.0° |
| C22 | C7 | C13 | C14 | 69.1° | 60.0° |
| C22 | C7 | S19 | C13 | 179.7° | 180.0° |
| C22 | C7 | C13 | C8 | 50.4° | 179.8° |
| C22 | C7 | C13 | N12 | 172.4° | 60.1° |
| C7 | C22 | C21 | H7 | 178.8° | 179.7° |
| C4 | C3 | C2 | C1 | 1.6° | 0.0° |
| C4 | C3 | C2 | C24 | 177.8° | 179.7° |
| C4 | C3 | C24 | C25 | 162.9° | 58.1° |
| C4 | C3 | C2 | H11 | 178.4° | 180.0° |
| C1 | C20 | S19 | C7 | 175.8° | 179.9° |
| C20 | C1 | C2 | C3 | 175.8° | 180.0° |
| C1 | C20 | C21 | H7 | 4.4° | 0.4° |
| C20 | C1 | C2 | H11 | 4.2° | 0.1° |
| C20 | C1 | C6 | H13 | 5.5° | 0.1° |
| C2 | C1 | C20 | S19 | 12.0° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C24 | 179.5° | 179.7° |
| C2 | C1 | C6 | H13 | 179.2° | 179.7° |
| C20 | S19 | C7 | C13 | 179.9° | 180.0° |
| S19 | C20 | C21 | H7 | 178.8° | 179.7° |
| C14 | C13 | C7 | S19 | 111.3° | 120.0° |
| C14 | C13 | C7 | C8 | 119.4° | 120.2° |
| C14 | C13 | C7 | N12 | 118.5° | 120.1° |
| C14 | C13 | C8 | N12 | 111.5° | 119.9° |
| C14 | C13 | C8 | S9 | 176.6° | 63.5° |
| C14 | C13 | N12 | C11 | 172.2° | 61.2° |
| C13 | C14 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | H1 | H3 | 120.0° | 120.0° |
| C13 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | C13 | C8 | H14 | 63.1° | 176.6° |
| C14 | C13 | C8 | H15 | 56.4° | 56.1° |
| C14 | C13 | N12 | H16 | 7.8° | 118.8° |
| S19 | C7 | C13 | C8 | 129.3° | 0.1° |
| S19 | C7 | C13 | N12 | 7.2° | 119.8° |
| C7 | C13 | C8 | N12 | 127.5° | 119.9° |
| C7 | C13 | C8 | S9 | 62.3° | 176.3° |
| C7 | C13 | N12 | C11 | 66.7° | 178.6° |
| C7 | C13 | C14 | H1 | 180.0° | 60.1° |
| C7 | C13 | C14 | H2 | 60.0° | 59.8° |
| C7 | C13 | C14 | H3 | 60.0° | 179.9° |
| C7 | C13 | C8 | H14 | 57.9° | 56.4° |
| C7 | C13 | C8 | H15 | 177.4° | 64.1° |
| C7 | C13 | N12 | H16 | 113.2° | 1.4° |
| C2 | C3 | C24 | C25 | 19.3° | 121.6° |
| C2 | C3 | C4 | H12 | 178.4° | 179.9° |
| C3 | C24 | C25 | C26 | 122.3° | 111.1° |
| C24 | C3 | C2 | H11 | 0.5° | 0.3° |
| C24 | C3 | C4 | H12 | 0.6° | 0.2° |
| C13 | C8 | S9 | H14 | 120.3° | 119.7° |
| C13 | C8 | S9 | H15 | 120.3° | 119.6° |
| C13 | C8 | S9 | O18 | 75.9° | 161.1° |
| C8 | C13 | N12 | C11 | 59.4° | 58.7° |
| C13 | C8 | S9 | N10 | 37.3° | 50.2° |
| C13 | C8 | S9 | O16 | 150.9° | 61.3° |
| C8 | C13 | C14 | H1 | 56.7° | 60.0° |
| C8 | C13 | C14 | H2 | 63.3° | 180.0° |
| C8 | C13 | C14 | H3 | 176.8° | 60.0° |
| C13 | C8 | H14 | H15 | 119.2° | 120.5° |
| C8 | C13 | N12 | H16 | 120.7° | 121.3° |
| N12 | C13 | C8 | S9 | 65.2° | 56.4° |
| C13 | N12 | C11 | H16 | 180.0° | 180.0° |
| C13 | N12 | C11 | N10 | 17.6° | 52.7° |
| C13 | N12 | C11 | N15 | 161.8° | 127.5° |
| N12 | C13 | C14 | H1 | 55.1° | 179.8° |
| N12 | C13 | C14 | H2 | 175.1° | 60.3° |
| N12 | C13 | C14 | H3 | 64.9° | 59.8° |
| N12 | C13 | C8 | H14 | 174.6° | 63.5° |
| N12 | C13 | C8 | H15 | 55.1° | 176.0° |
| C24 | C25 | C26 | H8 | 180.0° | 127.0° |
| C24 | C25 | C26 | H9 | 60.0° | 7.0° |
| C24 | C25 | C26 | H10 | 60.0° | 113.1° |
| C8 | S9 | O18 | N10 | 110.0° | 109.7° |
| C8 | S9 | O18 | O16 | 126.2° | 132.4° |
| C8 | S9 | N10 | O16 | 113.6° | 115.8° |
| C8 | S9 | N10 | C11 | 3.0° | 45.2° |
| C8 | S9 | N10 | C17 | 179.6° | 134.8° |
| S9 | C8 | H14 | H15 | 119.2° | 120.6° |
| O18 | S9 | N10 | O16 | 131.4° | 128.6° |
| O18 | S9 | N10 | C11 | 118.0° | 160.8° |
| O18 | S9 | N10 | C17 | 64.5° | 19.2° |
| O18 | S9 | C8 | H14 | 44.4° | 41.4° |
| O18 | S9 | C8 | H15 | 163.9° | 79.3° |
| N12 | C11 | N10 | S9 | 14.8° | 47.3° |
| N12 | C11 | N10 | N15 | 179.5° | 179.8° |
| N12 | C11 | N10 | C17 | 168.0° | 132.7° |
| N12 | C11 | N15 | H17 | 179.4° | 179.7° |
| C25 | C26 | H8 | H9 | 120.0° | 120.0° |
| C25 | C26 | H8 | H10 | 120.0° | 120.0° |
| C25 | C26 | H9 | H10 | 120.0° | 120.0° |
| S9 | N10 | C11 | C17 | 177.2° | 180.0° |
| S9 | N10 | C11 | N15 | 165.7° | 133.0° |
| S9 | N10 | C17 | H4 | 0.0° | 180.0° |
| S9 | N10 | C17 | H5 | 120.0° | 60.0° |
| S9 | N10 | C17 | H6 | 120.0° | 60.0° |
| N10 | S9 | C8 | H14 | 157.6° | 69.5° |
| N10 | S9 | C8 | H15 | 82.9° | 169.8° |
| O16 | S9 | N10 | C11 | 110.6° | 70.7° |
| O16 | S9 | N10 | C17 | 66.8° | 109.3° |
| O16 | S9 | C8 | H14 | 88.8° | 179.0° |
| O16 | S9 | C8 | H15 | 30.7° | 58.3° |
| C11 | N10 | C17 | H4 | 177.5° | 0.0° |
| C11 | N10 | C17 | H5 | 57.5° | 120.0° |
| C11 | N10 | C17 | H6 | 62.5° | 120.0° |
| N10 | C11 | N12 | H16 | 162.4° | 127.3° |
| N10 | C11 | N15 | H17 | 0.0° | 0.0° |
| N15 | C11 | N10 | C17 | 11.5° | 47.0° |
| N15 | C11 | N12 | H16 | 18.2° | 52.5° |
| N10 | C17 | H4 | H5 | 120.0° | 120.0° |
| N10 | C17 | H4 | H6 | 120.0° | 119.9° |
| N10 | C17 | H5 | H6 | 120.0° | 119.9° |
| H1 | C14 | H2 | H3 | 120.0° | 119.9° |
| H4 | C17 | H5 | H6 | 120.0° | 120.1° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
