9NX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O8 | sing | 1.43Å | 1.43Å | |
| O8 | C6 | sing | 1.36Å | 1.38Å | |
| O7 | C1 | sing | 1.36Å | 1.27Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C11 | sing | 1.47Å | 1.48Å | |
| C3 | BR9 | sing | 1.89Å | 1.81Å | |
| C18 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.52Å | |
| N12 | C11 | doub | 1.30Å | 1.26Å | |
| N12 | N14 | sing | 1.40Å | 1.35Å | |
| C17 | N14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.39Å | Aromatic |
| N14 | C14 | sing | 1.37Å | 1.35Å | Aromatic |
| N16 | N15 | sing | 1.29Å | 1.42Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | S19 | sing | 1.76Å | 1.75Å | |
| S19 | C20 | sing | 1.81Å | 1.78Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| O7 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O8 | C6 | 122.0° | 117.0° |
| O8 | C10 | H4 | 109.5° | 109.5° |
| O8 | C10 | H5 | 109.5° | 109.5° |
| O8 | C10 | H6 | 109.5° | 109.6° |
| O8 | C6 | C1 | 120.7° | 120.0° |
| O8 | C6 | C5 | 120.4° | 120.0° |
| O7 | C1 | C6 | 121.8° | 119.9° |
| O7 | C1 | C2 | 114.7° | 119.9° |
| C1 | O7 | H2 | 109.5° | 113.9° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C6 | C1 | C2 | 123.4° | 120.2° |
| C6 | C5 | C4 | 120.3° | 119.8° |
| C6 | C5 | H3 | 119.9° | 120.1° |
| C1 | C2 | C3 | 115.0° | 120.1° |
| C1 | C2 | H1 | 122.5° | 120.0° |
| C23 | C24 | C25 | 118.5° | 120.2° |
| C24 | C23 | C22 | 120.2° | 120.3° |
| C23 | C24 | H12 | 120.8° | 119.9° |
| C24 | C23 | H13 | 119.9° | 119.9° |
| C24 | C25 | C18 | 122.3° | 119.8° |
| C24 | C25 | H11 | 118.8° | 120.0° |
| C25 | C24 | H12 | 120.8° | 119.9° |
| C23 | C22 | C21 | 121.2° | 120.1° |
| C22 | C23 | H13 | 119.9° | 119.9° |
| C23 | C22 | H14 | 119.4° | 119.9° |
| C5 | C4 | C3 | 117.1° | 119.8° |
| C5 | C4 | C11 | 116.7° | 120.0° |
| C4 | C5 | H3 | 119.9° | 120.1° |
| C25 | C18 | C21 | 117.4° | 119.8° |
| C25 | C18 | C17 | 123.4° | 120.1° |
| C18 | C25 | H11 | 118.9° | 120.2° |
| C2 | C3 | C4 | 125.4° | 120.0° |
| C2 | C3 | BR9 | 113.3° | 120.0° |
| C3 | C2 | H1 | 122.5° | 119.9° |
| C22 | C21 | C18 | 120.4° | 119.8° |
| C21 | C22 | H14 | 119.4° | 119.9° |
| C22 | C21 | H15 | 119.8° | 120.1° |
| C3 | C4 | C11 | 126.2° | 120.2° |
| C4 | C3 | BR9 | 121.3° | 120.0° |
| C4 | C11 | N12 | 120.1° | 119.9° |
| C4 | C11 | H7 | 119.9° | 120.1° |
| C21 | C18 | C17 | 119.0° | 120.1° |
| C18 | C21 | H15 | 119.8° | 120.1° |
| C18 | C17 | N14 | 132.8° | 126.5° |
| C18 | C17 | N16 | 122.4° | 126.5° |
| C11 | N12 | N14 | 124.0° | 120.0° |
| N12 | C11 | H7 | 120.0° | 120.0° |
| N12 | N14 | C17 | 127.2° | 127.2° |
| N12 | N14 | C14 | 124.0° | 127.2° |
| N14 | C17 | N16 | 104.7° | 107.0° |
| C17 | N14 | C14 | 108.7° | 105.6° |
| C17 | N16 | N15 | 110.8° | 110.0° |
| N14 | C14 | N15 | 112.6° | 107.2° |
| N14 | C14 | S19 | 125.9° | 126.4° |
| N16 | N15 | C14 | 103.2° | 110.1° |
| N15 | C14 | S19 | 121.5° | 126.4° |
| C14 | S19 | C20 | 108.9° | 100.0° |
| S19 | C20 | H8 | 109.5° | 109.5° |
| S19 | C20 | H9 | 109.5° | 109.5° |
| S19 | C20 | H10 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O8 | C6 | C1 | 172.6° | 180.0° |
| C10 | O8 | C6 | C5 | 5.4° | 0.0° |
| O8 | C10 | H4 | H5 | 120.0° | 120.0° |
| O8 | C10 | H4 | H6 | 120.0° | 120.1° |
| O8 | C10 | H5 | H6 | 120.0° | 120.1° |
| O8 | C6 | C1 | O7 | 3.0° | 0.3° |
| O8 | C6 | C1 | C5 | 178.0° | 180.0° |
| O8 | C6 | C1 | C2 | 177.2° | 180.0° |
| O8 | C6 | C5 | C4 | 179.1° | 180.0° |
| O8 | C6 | C5 | H3 | 0.9° | 0.0° |
| C6 | O8 | C10 | H4 | 180.0° | 60.0° |
| C6 | O8 | C10 | H5 | 60.0° | 60.0° |
| C6 | O8 | C10 | H6 | 60.0° | 180.0° |
| O7 | C1 | C6 | C2 | 179.7° | 179.7° |
| O7 | C1 | C6 | C5 | 179.0° | 179.8° |
| O7 | C1 | C2 | C3 | 177.8° | 179.7° |
| O7 | C1 | C2 | H1 | 2.2° | 0.4° |
| C1 | C6 | C5 | C4 | 1.2° | 0.1° |
| C6 | C1 | C2 | C3 | 1.9° | 0.1° |
| C6 | C1 | C2 | H1 | 178.1° | 179.9° |
| C1 | C6 | C5 | H3 | 178.8° | 180.0° |
| C6 | C1 | O7 | H2 | 180.0° | 90.3° |
| C5 | C6 | C1 | C2 | 0.7° | 0.1° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.7° | 0.1° |
| C6 | C5 | C4 | C11 | 179.4° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | BR9 | 179.1° | 180.0° |
| C2 | C1 | O7 | H2 | 0.2° | 90.0° |
| C23 | C24 | C25 | H12 | 180.0° | 179.9° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | C18 | 1.3° | 0.1° |
| C24 | C23 | C22 | C21 | 0.4° | 0.0° |
| C23 | C24 | C25 | H11 | 178.7° | 179.9° |
| C24 | C23 | C22 | H14 | 179.5° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C24 | C25 | C18 | H11 | 180.0° | 180.0° |
| C24 | C25 | C18 | C21 | 2.8° | 0.0° |
| C24 | C25 | C18 | C17 | 178.8° | 179.7° |
| C25 | C24 | C23 | H13 | 179.9° | 180.0° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C18 | 2.0° | 0.1° |
| C22 | C23 | C24 | H12 | 179.9° | 180.0° |
| C23 | C22 | C21 | H15 | 178.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C5 | C4 | C3 | C11 | 178.8° | 179.9° |
| C5 | C4 | C3 | BR9 | 179.1° | 180.0° |
| C5 | C4 | C11 | N12 | 21.0° | 179.9° |
| C5 | C4 | C11 | H7 | 159.0° | 0.1° |
| C25 | C18 | C21 | C22 | 3.1° | 0.1° |
| C25 | C18 | C21 | C17 | 176.2° | 179.7° |
| C25 | C18 | C17 | N14 | 11.8° | 14.7° |
| C25 | C18 | C17 | N16 | 165.9° | 165.3° |
| C18 | C25 | C24 | H12 | 178.7° | 180.0° |
| C25 | C18 | C21 | H15 | 176.9° | 179.7° |
| C2 | C3 | C4 | BR9 | 179.5° | 180.0° |
| C2 | C3 | C4 | C11 | 179.2° | 180.0° |
| C22 | C21 | C18 | H15 | 180.0° | 179.8° |
| C22 | C21 | C18 | C17 | 179.3° | 179.8° |
| C21 | C22 | C23 | H13 | 179.5° | 180.0° |
| C3 | C4 | C11 | N12 | 160.2° | 0.0° |
| C4 | C3 | C2 | H1 | 178.6° | 179.9° |
| C3 | C4 | C5 | H3 | 178.3° | 180.0° |
| C3 | C4 | C11 | H7 | 19.8° | 180.0° |
| C11 | C4 | C3 | BR9 | 0.4° | 0.0° |
| C4 | C11 | N12 | H7 | 180.0° | 180.0° |
| C4 | C11 | N12 | N14 | 168.2° | 180.0° |
| C11 | C4 | C5 | H3 | 0.6° | 0.0° |
| BR9 | C3 | C2 | H1 | 0.9° | 0.1° |
| C21 | C18 | C17 | N14 | 172.2° | 165.0° |
| C21 | C18 | C17 | N16 | 10.0° | 15.0° |
| C21 | C18 | C25 | H11 | 177.2° | 180.0° |
| C18 | C21 | C22 | H14 | 178.0° | 180.0° |
| C18 | C17 | N14 | N12 | 2.0° | 0.0° |
| C18 | C17 | N14 | N16 | 178.1° | 180.0° |
| C18 | C17 | N14 | C14 | 177.5° | 180.0° |
| C18 | C17 | N16 | N15 | 177.8° | 180.0° |
| C17 | C18 | C25 | H11 | 1.2° | 0.3° |
| C17 | C18 | C21 | H15 | 0.7° | 0.0° |
| C11 | N12 | N14 | C17 | 164.3° | 90.0° |
| C11 | N12 | N14 | C14 | 15.1° | 90.0° |
| N12 | N14 | C17 | C14 | 179.5° | 180.0° |
| N12 | N14 | C17 | N16 | 180.0° | 180.0° |
| N12 | N14 | C14 | N15 | 180.0° | 180.0° |
| N12 | N14 | C14 | S19 | 0.1° | 0.3° |
| N14 | N12 | C11 | H7 | 11.8° | 0.0° |
| N14 | C17 | N16 | N15 | 0.5° | 0.0° |
| C17 | N14 | C14 | N15 | 0.4° | 0.1° |
| C17 | N14 | C14 | S19 | 179.6° | 179.7° |
| N16 | C17 | N14 | C14 | 0.6° | 0.0° |
| C17 | N16 | N15 | C14 | 0.2° | 0.1° |
| N14 | C14 | N15 | N16 | 0.1° | 0.1° |
| N14 | C14 | N15 | S19 | 179.9° | 179.7° |
| N14 | C14 | S19 | C20 | 160.1° | 179.7° |
| N16 | N15 | C14 | S19 | 179.9° | 179.7° |
| N15 | C14 | S19 | C20 | 20.0° | 0.1° |
| C14 | S19 | C20 | H8 | 180.0° | 180.0° |
| C14 | S19 | C20 | H9 | 60.0° | 60.0° |
| C14 | S19 | C20 | H10 | 60.0° | 60.0° |
| S19 | C20 | H8 | H9 | 120.0° | 120.0° |
| S19 | C20 | H8 | H10 | 120.0° | 120.0° |
| S19 | C20 | H9 | H10 | 120.0° | 120.0° |
| H4 | C10 | H5 | H6 | 119.9° | 119.9° |
| H8 | C20 | H9 | H10 | 119.9° | 120.0° |
| H11 | C25 | C24 | H12 | 1.3° | 0.0° |
| H12 | C24 | C23 | H13 | 0.1° | 0.1° |
| H13 | C23 | C22 | H14 | 0.5° | 0.0° |
| H14 | C22 | C21 | H15 | 2.0° | 0.3° |
