E42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C12 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.48Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C2 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| N1 | C14 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | O3 | doub | 1.21Å | 1.26Å | |
| C15 | O2 | sing | 1.34Å | 1.27Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C12 | 119.6° | 120.2° |
| C7 | C8 | C9 | 120.4° | 120.2° |
| C8 | C7 | H5 | 120.2° | 119.9° |
| C7 | C8 | H6 | 119.8° | 119.9° |
| C7 | C12 | O1 | 122.0° | 120.0° |
| C7 | C12 | C11 | 120.4° | 120.0° |
| C12 | C7 | H5 | 120.2° | 119.9° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H6 | 119.8° | 119.9° |
| C8 | C9 | H7 | 119.9° | 120.0° |
| O1 | C12 | C11 | 117.5° | 120.0° |
| C12 | O1 | H9 | 109.5° | 114.0° |
| C12 | C11 | C10 | 121.0° | 119.8° |
| C12 | C11 | H8 | 119.5° | 120.1° |
| C9 | C10 | C11 | 118.4° | 119.8° |
| C9 | C10 | C6 | 121.0° | 120.0° |
| C10 | C9 | H7 | 119.9° | 120.0° |
| C11 | C10 | C6 | 120.5° | 120.1° |
| C10 | C11 | H8 | 119.5° | 120.1° |
| C10 | C6 | C1 | 121.2° | 120.2° |
| C10 | C6 | C5 | 119.9° | 120.1° |
| C6 | C1 | C2 | 120.6° | 119.9° |
| C1 | C6 | C5 | 118.9° | 119.7° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | C13 | 119.1° | 119.9° |
| C1 | C2 | C3 | 119.0° | 120.1° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C6 | C5 | C4 | 121.2° | 119.9° |
| C6 | C5 | H4 | 119.4° | 120.1° |
| C2 | C13 | C14 | 113.8° | 109.4° |
| C13 | C2 | C3 | 121.9° | 120.0° |
| C2 | C13 | H10 | 108.4° | 109.4° |
| C2 | C13 | H11 | 108.3° | 109.5° |
| C13 | C14 | N1 | 110.2° | 109.5° |
| C13 | C14 | C15 | 109.5° | 109.5° |
| C14 | C13 | H10 | 108.3° | 109.4° |
| C14 | C13 | H11 | 108.4° | 109.5° |
| C13 | C14 | H12 | 108.7° | 109.5° |
| N1 | C14 | C15 | 110.5° | 109.5° |
| N1 | C14 | H12 | 109.3° | 109.5° |
| C14 | N1 | H13 | 109.5° | 111.0° |
| C14 | N1 | H14 | 109.5° | 111.1° |
| C2 | C3 | C4 | 121.0° | 120.3° |
| C2 | C3 | H2 | 119.5° | 119.9° |
| C14 | C15 | O3 | 116.1° | 120.0° |
| C14 | C15 | O2 | 116.7° | 120.0° |
| C15 | C14 | H12 | 108.6° | 109.5° |
| C5 | C4 | C3 | 119.2° | 120.1° |
| C5 | C4 | H3 | 120.4° | 119.9° |
| C4 | C5 | H4 | 119.4° | 120.1° |
| C4 | C3 | H2 | 119.5° | 119.9° |
| C3 | C4 | H3 | 120.4° | 120.0° |
| O3 | C15 | O2 | 127.2° | 120.0° |
| C15 | O2 | H16 | 109.5° | 117.0° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | N1 | H14 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C12 | H5 | 180.0° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C7 | C12 | O1 | 179.2° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H7 | 179.9° | 179.9° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C12 | O1 | C11 | 179.2° | 180.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C7 | C8 | H6 | 179.8° | 180.0° |
| C7 | C12 | C11 | H8 | 179.7° | 180.0° |
| C7 | C12 | O1 | H9 | 180.0° | 90.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | C6 | 179.5° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 179.7° |
| O1 | C12 | C11 | C10 | 179.6° | 180.0° |
| O1 | C12 | C7 | H5 | 0.8° | 0.3° |
| O1 | C12 | C11 | H8 | 0.4° | 0.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C6 | 179.6° | 180.0° |
| C11 | C12 | C7 | H5 | 180.0° | 179.7° |
| C11 | C12 | O1 | H9 | 0.8° | 90.0° |
| C9 | C10 | C11 | C6 | 179.0° | 180.0° |
| C9 | C10 | C6 | C1 | 40.2° | 0.0° |
| C9 | C10 | C6 | C5 | 138.7° | 180.0° |
| C10 | C9 | C8 | H6 | 179.9° | 180.0° |
| C9 | C10 | C11 | H8 | 179.4° | 179.9° |
| C11 | C10 | C6 | C1 | 140.8° | 180.0° |
| C11 | C10 | C6 | C5 | 40.3° | 0.0° |
| C11 | C10 | C9 | H7 | 179.5° | 180.0° |
| C10 | C6 | C1 | C5 | 179.0° | 180.0° |
| C10 | C6 | C1 | C2 | 179.8° | 180.0° |
| C10 | C6 | C5 | C4 | 179.3° | 180.0° |
| C10 | C6 | C1 | H1 | 0.2° | 0.3° |
| C10 | C6 | C5 | H4 | 0.7° | 0.0° |
| C6 | C10 | C9 | H7 | 0.5° | 0.1° |
| C6 | C10 | C11 | H8 | 0.4° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C13 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H4 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | C13 | C3 | 179.4° | 179.9° |
| C1 | C2 | C13 | C14 | 103.2° | 90.1° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C13 | H10 | 136.2° | 150.0° |
| C1 | C2 | C13 | H11 | 17.5° | 30.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C6 | C5 | C4 | H3 | 179.6° | 180.0° |
| C2 | C13 | C14 | H10 | 120.6° | 119.9° |
| C2 | C13 | C14 | H11 | 120.6° | 120.0° |
| C2 | C13 | C14 | N1 | 61.2° | 65.0° |
| C2 | C13 | C14 | C15 | 60.6° | 175.0° |
| C13 | C2 | C3 | C4 | 179.4° | 180.0° |
| C13 | C2 | C1 | H1 | 0.1° | 0.3° |
| C13 | C2 | C3 | H2 | 0.6° | 0.1° |
| C2 | C13 | H10 | H11 | 118.0° | 120.1° |
| C2 | C13 | C14 | H12 | 179.1° | 55.0° |
| C13 | C14 | N1 | C15 | 121.2° | 120.0° |
| C13 | C14 | N1 | H12 | 119.4° | 120.0° |
| C14 | C13 | C2 | C3 | 76.2° | 90.0° |
| C13 | C14 | C15 | H12 | 118.6° | 120.0° |
| C13 | C14 | C15 | O3 | 54.3° | 100.0° |
| C13 | C14 | C15 | O2 | 123.4° | 79.9° |
| C14 | C13 | H10 | H11 | 118.0° | 120.0° |
| C13 | C14 | N1 | H13 | 180.0° | 60.0° |
| C13 | C14 | N1 | H14 | 60.0° | 176.0° |
| N1 | C14 | C15 | H12 | 119.8° | 120.0° |
| N1 | C14 | C15 | O3 | 175.9° | 20.0° |
| N1 | C14 | C15 | O2 | 1.8° | 160.0° |
| N1 | C14 | C13 | H10 | 178.2° | 55.0° |
| N1 | C14 | C13 | H11 | 59.5° | 175.0° |
| C14 | N1 | H13 | H14 | 120.0° | 124.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.3° | 179.8° |
| C2 | C3 | C4 | H3 | 179.4° | 180.0° |
| C3 | C2 | C13 | H10 | 44.4° | 29.9° |
| C3 | C2 | C13 | H11 | 163.1° | 149.9° |
| C14 | C15 | O3 | O2 | 177.4° | 180.0° |
| C15 | C14 | C13 | H10 | 60.1° | 65.1° |
| C15 | C14 | C13 | H11 | 178.8° | 55.0° |
| C15 | C14 | N1 | H13 | 58.8° | 60.0° |
| C15 | C14 | N1 | H14 | 178.8° | 64.0° |
| C14 | C15 | O2 | H16 | 177.4° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 179.9° |
| O3 | C15 | C14 | H12 | 64.3° | 140.0° |
| O3 | C15 | O2 | H16 | 0.0° | 0.1° |
| O2 | C15 | C14 | H12 | 118.0° | 40.0° |
| H2 | C3 | C4 | H3 | 0.5° | 0.1° |
| H3 | C4 | C5 | H4 | 0.4° | 0.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.3° |
| H6 | C8 | C9 | H7 | 0.1° | 0.0° |
| H10 | C13 | C14 | H12 | 58.5° | 175.0° |
| H11 | C13 | C14 | H12 | 60.3° | 65.0° |
| H12 | C14 | N1 | H13 | 60.6° | 180.0° |
| H12 | C14 | N1 | H14 | 59.4° | 56.0° |
