7NE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.46Å | 1.44Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O23 | C19 | sing | 1.34Å | 1.46Å | |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | N18 | sing | 1.40Å | 1.35Å | |
| C21 | O24 | doub | 1.21Å | 1.22Å | |
| C21 | C20 | sing | 1.41Å | 1.45Å | |
| C19 | N18 | sing | 1.36Å | 1.33Å | |
| C19 | C20 | doub | 1.39Å | 1.32Å | |
| C20 | C25 | sing | 1.46Å | 1.46Å | |
| C25 | O29 | doub | 1.22Å | 1.22Å | |
| C25 | O26 | sing | 1.35Å | 1.45Å | |
| O26 | C27 | sing | 1.45Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.0° | 121.0° |
| C2 | C1 | C6 | 120.0° | 121.0° |
| C2 | C1 | H1 | 120.0° | 119.5° |
| C1 | C2 | H2 | 120.0° | 119.5° |
| C2 | C3 | C4 | 120.1° | 119.7° |
| C3 | C2 | H2 | 120.0° | 119.6° |
| C2 | C3 | H3 | 120.0° | 120.2° |
| C1 | C6 | C5 | 120.0° | 119.7° |
| C6 | C1 | H1 | 120.0° | 119.5° |
| C1 | C6 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.0° | 119.4° |
| C3 | C4 | C17 | 120.1° | 121.2° |
| C4 | C3 | H3 | 120.0° | 120.2° |
| C6 | C5 | C4 | 120.0° | 119.3° |
| C6 | C5 | C14 | 120.0° | 121.2° |
| C5 | C6 | H4 | 120.0° | 120.1° |
| C5 | C4 | C17 | 120.0° | 119.4° |
| C4 | C5 | C14 | 120.0° | 119.5° |
| C4 | C17 | C16 | 120.0° | 119.5° |
| C4 | C17 | H7 | 120.0° | 120.2° |
| C5 | C14 | C15 | 120.0° | 120.0° |
| C5 | C14 | H5 | 120.0° | 120.0° |
| O23 | C22 | C21 | 100.9° | 105.1° |
| C22 | O23 | C19 | 110.7° | 108.7° |
| O23 | C22 | H9 | 111.5° | 110.4° |
| O23 | C22 | H10 | 111.6° | 110.3° |
| C22 | C21 | O24 | 125.0° | 127.4° |
| C22 | C21 | C20 | 110.0° | 105.2° |
| C21 | C22 | H9 | 111.6° | 110.6° |
| C21 | C22 | H10 | 111.6° | 110.0° |
| C17 | C16 | C15 | 120.0° | 120.7° |
| C17 | C16 | N18 | 120.0° | 119.7° |
| C16 | C17 | H7 | 120.0° | 120.2° |
| O23 | C19 | N18 | 123.7° | 124.0° |
| O23 | C19 | C20 | 110.5° | 111.8° |
| C14 | C15 | C16 | 120.0° | 120.9° |
| C15 | C14 | H5 | 120.0° | 120.0° |
| C14 | C15 | H6 | 120.0° | 119.6° |
| C15 | C16 | N18 | 120.0° | 119.6° |
| C16 | C15 | H6 | 120.0° | 119.6° |
| C16 | N18 | C19 | 120.0° | 120.0° |
| C16 | N18 | H8 | 120.0° | 120.0° |
| O24 | C21 | C20 | 125.0° | 127.4° |
| C21 | C20 | C19 | 107.8° | 109.2° |
| C21 | C20 | C25 | 126.1° | 125.5° |
| N18 | C19 | C20 | 125.7° | 124.1° |
| C19 | N18 | H8 | 120.0° | 120.0° |
| C19 | C20 | C25 | 126.1° | 125.4° |
| C20 | C25 | O29 | 120.6° | 120.0° |
| C20 | C25 | O26 | 120.2° | 120.0° |
| O29 | C25 | O26 | 119.2° | 120.0° |
| C25 | O26 | C27 | 120.0° | 117.0° |
| O26 | C27 | C28 | 109.5° | 109.5° |
| O26 | C27 | H11 | 109.5° | 109.5° |
| O26 | C27 | H12 | 109.5° | 109.5° |
| C28 | C27 | H11 | 109.5° | 109.5° |
| C28 | C27 | H12 | 109.5° | 109.5° |
| C27 | C28 | H13 | 109.5° | 109.5° |
| C27 | C28 | H14 | 109.5° | 109.5° |
| C27 | C28 | H15 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 110.4° |
| H11 | C27 | H12 | 109.5° | 109.4° |
| H13 | C28 | H14 | 109.5° | 109.5° |
| H13 | C28 | H15 | 109.5° | 109.4° |
| H14 | C28 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H4 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C17 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | C14 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C17 | 179.9° | 179.9° |
| C3 | C4 | C5 | C14 | 180.0° | 179.9° |
| C3 | C4 | C17 | C16 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C17 | H7 | 0.0° | 0.0° |
| C6 | C5 | C4 | C14 | 180.0° | 180.0° |
| C6 | C5 | C4 | C17 | 180.0° | 180.0° |
| C6 | C5 | C14 | C15 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C14 | H5 | 0.0° | 0.1° |
| C5 | C4 | C17 | C16 | 0.0° | 0.0° |
| C4 | C5 | C14 | C15 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C14 | H5 | 180.0° | 180.0° |
| C5 | C4 | C17 | H7 | 180.0° | 180.0° |
| C17 | C4 | C5 | C14 | 0.0° | 0.0° |
| C4 | C17 | C16 | H7 | 180.0° | 180.0° |
| C4 | C17 | C16 | C15 | 0.1° | 0.0° |
| C4 | C17 | C16 | N18 | 180.0° | 180.0° |
| C17 | C4 | C3 | H3 | 0.0° | 0.1° |
| C5 | C14 | C15 | H5 | 180.0° | 180.0° |
| C5 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C5 | C6 | H4 | 0.0° | 0.2° |
| C5 | C14 | C15 | H6 | 180.0° | 180.0° |
| O23 | C22 | C21 | H9 | 118.6° | 119.1° |
| O23 | C22 | C21 | H10 | 118.6° | 118.7° |
| O23 | C22 | C21 | O24 | 179.8° | 179.8° |
| O23 | C22 | C21 | C20 | 0.2° | 0.2° |
| C22 | O23 | C19 | N18 | 179.7° | 179.9° |
| C22 | O23 | C19 | C20 | 0.2° | 0.5° |
| O23 | C22 | H9 | H10 | 124.0° | 122.2° |
| C21 | C22 | O23 | C19 | 0.0° | 0.4° |
| C22 | C21 | O24 | C20 | 179.9° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | C25 | 179.6° | 179.9° |
| C21 | C22 | H9 | H10 | 124.0° | 122.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | N18 | 179.9° | 180.0° |
| C17 | C16 | N18 | C19 | 47.3° | 148.0° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C17 | C16 | N18 | H8 | 132.7° | 32.0° |
| O23 | C19 | N18 | C16 | 22.6° | 5.2° |
| O23 | C19 | C20 | C21 | 0.3° | 0.3° |
| O23 | C19 | N18 | C20 | 179.9° | 179.6° |
| O23 | C19 | C20 | C25 | 179.6° | 179.8° |
| O23 | C19 | N18 | H8 | 157.4° | 174.8° |
| C19 | O23 | C22 | H9 | 118.6° | 118.9° |
| C19 | O23 | C22 | H10 | 118.6° | 118.9° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | N18 | 180.0° | 180.0° |
| C15 | C16 | N18 | C19 | 132.8° | 32.0° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 179.9° | 180.0° |
| C15 | C16 | N18 | H8 | 47.2° | 148.1° |
| C16 | N18 | C19 | H8 | 180.0° | 180.0° |
| C16 | N18 | C19 | C20 | 157.6° | 174.4° |
| N18 | C16 | C15 | H6 | 0.0° | 0.0° |
| N18 | C16 | C17 | H7 | 0.0° | 0.0° |
| O24 | C21 | C20 | C19 | 179.6° | 179.9° |
| O24 | C21 | C20 | C25 | 0.5° | 0.0° |
| O24 | C21 | C22 | H9 | 61.2° | 61.1° |
| O24 | C21 | C22 | H10 | 61.6° | 61.1° |
| C21 | C20 | C19 | N18 | 179.6° | 180.0° |
| C21 | C20 | C19 | C25 | 179.9° | 179.9° |
| C21 | C20 | C25 | O29 | 66.1° | 180.0° |
| C21 | C20 | C25 | O26 | 114.0° | 0.1° |
| C20 | C21 | C22 | H9 | 118.8° | 118.9° |
| C20 | C21 | C22 | H10 | 118.5° | 119.0° |
| N18 | C19 | C20 | C25 | 0.5° | 0.1° |
| C19 | C20 | C25 | O29 | 113.8° | 0.1° |
| C19 | C20 | C25 | O26 | 66.2° | 180.0° |
| C20 | C19 | N18 | H8 | 22.4° | 5.6° |
| C20 | C25 | O29 | O26 | 179.9° | 179.9° |
| C20 | C25 | O26 | C27 | 112.6° | 180.0° |
| O29 | C25 | O26 | C27 | 67.3° | 0.1° |
| C25 | O26 | C27 | C28 | 62.3° | 180.0° |
| C25 | O26 | C27 | H11 | 57.7° | 59.9° |
| C25 | O26 | C27 | H12 | 177.7° | 60.0° |
| O26 | C27 | C28 | H11 | 120.0° | 120.1° |
| O26 | C27 | C28 | H12 | 120.0° | 120.0° |
| O26 | C27 | H11 | H12 | 120.0° | 120.0° |
| O26 | C27 | C28 | H13 | 180.0° | 60.0° |
| O26 | C27 | C28 | H14 | 60.0° | 180.0° |
| O26 | C27 | C28 | H15 | 60.0° | 59.9° |
| C28 | C27 | H11 | H12 | 120.0° | 120.0° |
| C27 | C28 | H13 | H14 | 120.0° | 120.0° |
| C27 | C28 | H13 | H15 | 120.0° | 120.0° |
| C27 | C28 | H14 | H15 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C6 | H4 | 0.0° | 0.1° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H5 | C14 | C15 | H6 | 0.0° | 0.0° |
| H11 | C27 | C28 | H13 | 60.0° | 60.1° |
| H11 | C27 | C28 | H14 | 180.0° | 60.0° |
| H11 | C27 | C28 | H15 | 60.0° | 180.0° |
| H12 | C27 | C28 | H13 | 60.0° | 180.0° |
| H12 | C27 | C28 | H14 | 60.0° | 60.0° |
| H12 | C27 | C28 | H15 | 180.0° | 60.1° |
| H13 | C28 | H14 | H15 | 120.0° | 120.0° |
