0XG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N14 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.41Å | |
| N12 | C9 | sing | 1.39Å | 1.41Å | |
| C15 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| S25 | C24 | sing | 1.71Å | 1.71Å | Aromatic |
| S25 | C21 | sing | 1.76Å | 1.72Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.44Å | |
| C13 | N18 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.48Å | 1.44Å | |
| C16 | C17 | doub | 1.41Å | 1.38Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.38Å | |
| N2 | C3 | sing | 1.47Å | 1.44Å | |
| C24 | C23 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.47Å | |
| C6 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | O19 | sing | 1.35Å | 1.39Å | |
| C4 | O5 | doub | 1.22Å | 1.22Å | |
| C23 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C26 | sing | 1.47Å | 1.53Å | |
| O19 | C20 | sing | 1.43Å | 1.42Å | |
| O28 | C26 | doub | 1.22Å | 1.26Å | |
| C26 | O27 | sing | 1.35Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| N12 | H17 | sing | 0.97Å | 1.00Å | |
| O27 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 121.2° | 120.1° |
| C8 | C7 | C6 | 118.2° | 119.9° |
| C8 | C7 | H7 | 120.9° | 120.0° |
| C7 | C8 | H8 | 119.4° | 119.9° |
| C8 | C9 | N12 | 116.9° | 119.9° |
| C8 | C9 | C10 | 119.5° | 120.1° |
| C9 | C8 | H8 | 119.4° | 120.0° |
| C15 | N14 | C13 | 116.7° | 121.0° |
| N14 | C15 | C16 | 123.3° | 119.1° |
| N14 | C15 | H11 | 118.3° | 120.5° |
| N14 | C13 | N12 | 113.7° | 119.0° |
| N14 | C13 | N18 | 124.6° | 122.0° |
| C13 | N12 | C9 | 129.2° | 120.0° |
| N12 | C13 | N18 | 121.7° | 119.0° |
| C13 | N12 | H17 | 115.4° | 120.0° |
| N12 | C9 | C10 | 123.7° | 119.9° |
| C9 | N12 | H17 | 115.4° | 120.0° |
| C15 | C16 | C21 | 119.1° | 120.9° |
| C15 | C16 | C17 | 116.0° | 118.2° |
| C16 | C15 | H11 | 118.4° | 120.4° |
| C7 | C6 | C4 | 118.9° | 120.1° |
| C7 | C6 | C11 | 121.8° | 119.9° |
| C6 | C7 | H7 | 120.9° | 120.1° |
| C24 | S25 | C21 | 92.8° | 91.9° |
| S25 | C24 | C23 | 110.8° | 110.6° |
| S25 | C24 | H16 | 124.6° | 124.7° |
| S25 | C21 | C16 | 116.2° | 125.0° |
| S25 | C21 | C22 | 111.1° | 109.9° |
| C1 | N2 | C4 | 118.7° | 120.0° |
| C1 | N2 | C3 | 116.4° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.4° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.4° |
| C13 | N18 | C17 | 116.9° | 120.8° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C21 | C16 | C17 | 124.9° | 120.9° |
| C16 | C21 | C22 | 132.7° | 125.0° |
| C16 | C17 | N18 | 122.5° | 118.9° |
| C16 | C17 | O19 | 117.6° | 120.6° |
| C4 | N2 | C3 | 118.6° | 120.0° |
| N2 | C4 | C6 | 114.8° | 120.0° |
| N2 | C4 | O5 | 126.4° | 120.0° |
| N2 | C3 | H4 | 109.5° | 109.5° |
| N2 | C3 | H5 | 109.5° | 109.5° |
| N2 | C3 | H6 | 109.5° | 109.5° |
| C24 | C23 | C22 | 113.3° | 114.0° |
| C24 | C23 | C26 | 120.7° | 123.1° |
| C23 | C24 | H16 | 124.6° | 124.7° |
| C4 | C6 | C11 | 119.3° | 120.0° |
| C6 | C4 | O5 | 118.8° | 120.0° |
| C6 | C11 | C10 | 119.0° | 119.9° |
| C6 | C11 | H10 | 120.5° | 120.1° |
| N18 | C17 | O19 | 119.9° | 120.5° |
| C21 | C22 | C23 | 111.9° | 113.6° |
| C21 | C22 | H15 | 124.0° | 123.2° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C10 | C11 | H10 | 120.5° | 120.0° |
| C17 | O19 | C20 | 108.5° | 117.0° |
| C22 | C23 | C26 | 126.0° | 123.0° |
| C23 | C22 | H15 | 124.0° | 123.2° |
| C23 | C26 | O28 | 113.9° | 120.0° |
| C23 | C26 | O27 | 117.4° | 120.0° |
| O19 | C20 | H12 | 109.5° | 109.4° |
| O19 | C20 | H13 | 109.5° | 109.5° |
| O19 | C20 | H14 | 109.5° | 109.5° |
| O28 | C26 | O27 | 128.7° | 120.0° |
| C26 | O27 | H18 | 109.5° | 117.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.6° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H4 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N12 | 179.8° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | C4 | 179.8° | 179.7° |
| C8 | C7 | C6 | C11 | 0.2° | 0.0° |
| C8 | C9 | N12 | C13 | 166.6° | 34.6° |
| C8 | C9 | N12 | C10 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 179.8° |
| C8 | C9 | C10 | H9 | 179.8° | 180.0° |
| C8 | C9 | N12 | H17 | 13.3° | 145.4° |
| C15 | N14 | C13 | N12 | 180.0° | 179.7° |
| N14 | C15 | C16 | H11 | 180.0° | 179.4° |
| C15 | N14 | C13 | N18 | 0.0° | 0.0° |
| N14 | C15 | C16 | C21 | 179.7° | 179.3° |
| N14 | C15 | C16 | C17 | 0.0° | 0.7° |
| N14 | C13 | N12 | N18 | 180.0° | 179.7° |
| N14 | C13 | N12 | C9 | 177.7° | 6.0° |
| C13 | N14 | C15 | C16 | 0.0° | 0.5° |
| N14 | C13 | N18 | C17 | 0.0° | 0.3° |
| C13 | N14 | C15 | H11 | 180.0° | 179.8° |
| N14 | C13 | N12 | H17 | 2.3° | 174.1° |
| C13 | N12 | C9 | H17 | 180.0° | 179.9° |
| C13 | N12 | C9 | C10 | 13.7° | 145.4° |
| N12 | C13 | N18 | C17 | 180.0° | 180.0° |
| C9 | N12 | C13 | N18 | 2.3° | 174.3° |
| N12 | C9 | C10 | C11 | 179.9° | 179.9° |
| N12 | C9 | C8 | H8 | 0.2° | 0.1° |
| N12 | C9 | C10 | H9 | 0.2° | 0.0° |
| C15 | C16 | C21 | S25 | 13.3° | 129.7° |
| C15 | C16 | C21 | C17 | 179.7° | 180.0° |
| C15 | C16 | C17 | N18 | 0.0° | 0.5° |
| C15 | C16 | C21 | C22 | 165.7° | 50.0° |
| C15 | C16 | C17 | O19 | 179.8° | 180.0° |
| C7 | C6 | C4 | N2 | 76.6° | 162.9° |
| C7 | C6 | C4 | C11 | 179.6° | 179.7° |
| C7 | C6 | C11 | C10 | 0.2° | 0.1° |
| C7 | C6 | C4 | O5 | 103.3° | 17.2° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | H10 | 179.9° | 180.0° |
| C24 | S25 | C21 | C16 | 179.2° | 179.9° |
| S25 | C24 | C23 | H16 | 180.0° | 179.7° |
| C24 | S25 | C21 | C22 | 0.0° | 0.3° |
| S25 | C24 | C23 | C22 | 0.2° | 0.3° |
| S25 | C24 | C23 | C26 | 179.7° | 180.0° |
| S25 | C21 | C16 | C22 | 179.0° | 179.7° |
| S25 | C21 | C16 | C17 | 167.0° | 50.2° |
| C21 | S25 | C24 | C23 | 0.1° | 0.3° |
| S25 | C21 | C22 | C23 | 0.1° | 0.2° |
| S25 | C21 | C22 | H15 | 179.9° | 179.7° |
| C21 | S25 | C24 | H16 | 179.8° | 179.9° |
| C1 | N2 | C4 | C3 | 151.3° | 179.9° |
| C1 | N2 | C4 | C6 | 115.7° | 171.5° |
| C1 | N2 | C4 | O5 | 64.1° | 8.6° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 119.9° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H4 | 180.0° | 7.7° |
| C1 | N2 | C3 | H5 | 60.0° | 112.4° |
| C1 | N2 | C3 | H6 | 60.0° | 127.7° |
| C13 | N18 | C17 | C16 | 0.0° | 0.0° |
| C13 | N18 | C17 | O19 | 179.9° | 179.5° |
| N18 | C13 | N12 | H17 | 177.7° | 5.6° |
| C9 | C10 | C11 | C6 | 0.1° | 0.1° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C10 | C9 | N12 | H17 | 166.3° | 34.6° |
| C21 | C16 | C17 | N18 | 179.7° | 179.6° |
| C21 | C16 | C17 | O19 | 0.2° | 0.0° |
| C16 | C21 | C22 | C23 | 179.1° | 180.0° |
| C21 | C16 | C15 | H11 | 0.3° | 0.0° |
| C16 | C21 | C22 | H15 | 0.8° | 0.0° |
| C16 | C17 | N18 | O19 | 179.8° | 179.5° |
| C17 | C16 | C21 | C22 | 14.0° | 130.0° |
| C16 | C17 | O19 | C20 | 155.6° | 180.0° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| N2 | C4 | C6 | O5 | 179.9° | 179.9° |
| N2 | C4 | C6 | C11 | 103.9° | 16.8° |
| C4 | N2 | C1 | H1 | 180.0° | 90.0° |
| C4 | N2 | C1 | H2 | 60.0° | 150.0° |
| C4 | N2 | C1 | H3 | 60.0° | 29.9° |
| C4 | N2 | C3 | H4 | 28.1° | 172.3° |
| C4 | N2 | C3 | H5 | 148.1° | 67.7° |
| C4 | N2 | C3 | H6 | 91.9° | 52.3° |
| C3 | N2 | C4 | C6 | 93.0° | 8.4° |
| C3 | N2 | C4 | O5 | 87.1° | 171.5° |
| C3 | N2 | C1 | H1 | 28.2° | 90.0° |
| C3 | N2 | C1 | H2 | 148.2° | 29.9° |
| C3 | N2 | C1 | H3 | 91.9° | 150.0° |
| N2 | C3 | H4 | H5 | 120.0° | 120.0° |
| N2 | C3 | H4 | H6 | 120.0° | 120.0° |
| N2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C24 | C23 | C22 | C26 | 179.5° | 179.7° |
| C24 | C23 | C26 | O28 | 8.8° | 180.0° |
| C24 | C23 | C26 | O27 | 171.7° | 0.0° |
| C24 | C23 | C22 | H15 | 179.8° | 180.0° |
| C4 | C6 | C11 | C10 | 179.7° | 179.8° |
| C4 | C6 | C7 | H7 | 0.2° | 0.0° |
| C4 | C6 | C11 | H10 | 0.3° | 0.4° |
| C6 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C6 | C4 | O5 | 76.2° | 163.1° |
| C11 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C11 | C10 | H9 | 179.9° | 180.0° |
| N18 | C17 | O19 | C20 | 24.6° | 0.5° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | C26 | 179.7° | 179.7° |
| C17 | O19 | C20 | H12 | 180.0° | 60.0° |
| C17 | O19 | C20 | H13 | 60.0° | 180.0° |
| C17 | O19 | C20 | H14 | 60.0° | 60.0° |
| C22 | C23 | C26 | O28 | 170.6° | 0.3° |
| C22 | C23 | C26 | O27 | 8.9° | 179.7° |
| C22 | C23 | C24 | H16 | 179.7° | 180.0° |
| C23 | C26 | O28 | O27 | 179.5° | 180.0° |
| C26 | C23 | C22 | H15 | 0.3° | 0.3° |
| C26 | C23 | C24 | H16 | 0.3° | 0.3° |
| C23 | C26 | O27 | H18 | 179.5° | 180.0° |
| O19 | C20 | H12 | H13 | 120.0° | 120.0° |
| O19 | C20 | H12 | H14 | 120.0° | 120.0° |
| O19 | C20 | H13 | H14 | 120.0° | 120.0° |
| O28 | C26 | O27 | H18 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 119.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.3° |
| H9 | C10 | C11 | H10 | 0.1° | 0.1° |
| H12 | C20 | H13 | H14 | 120.0° | 120.1° |
