E31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.76Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C3 | sing | 1.48Å | 1.45Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| N | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C19 | sing | 1.51Å | 1.50Å | |
| N4 | C12 | sing | 1.35Å | 1.32Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C5 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | O | doub | 1.21Å | 1.23Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.4° | 120.1° |
| C15 | C16 | C17 | 119.2° | 120.3° |
| C16 | C15 | H19 | 119.8° | 120.0° |
| C15 | C16 | H20 | 120.4° | 119.8° |
| C15 | C14 | C13 | 119.1° | 119.9° |
| C15 | C14 | H18 | 120.5° | 120.0° |
| C14 | C15 | H19 | 119.8° | 119.9° |
| C16 | C17 | CL | 121.4° | 120.0° |
| C16 | C17 | C18 | 120.8° | 120.1° |
| C17 | C16 | H20 | 120.4° | 119.9° |
| C14 | C13 | C18 | 122.2° | 119.8° |
| C14 | C13 | C3 | 119.1° | 120.1° |
| C13 | C14 | H18 | 120.5° | 120.0° |
| CL | C17 | C18 | 117.7° | 120.0° |
| C17 | C18 | C13 | 118.3° | 119.9° |
| C17 | C18 | H17 | 120.8° | 120.1° |
| C18 | C13 | C3 | 118.7° | 120.1° |
| C13 | C18 | H17 | 120.9° | 120.1° |
| C13 | C3 | N | 118.9° | 119.2° |
| C13 | C3 | N1 | 117.3° | 119.2° |
| C | C1 | C2 | 109.8° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C | C1 | H15 | 109.4° | 109.5° |
| C | C1 | H16 | 109.4° | 109.5° |
| C3 | N | C2 | 121.2° | 120.7° |
| N | C3 | N1 | 123.8° | 121.5° |
| N | C2 | C1 | 122.8° | 120.4° |
| N | C2 | C20 | 117.3° | 119.2° |
| C3 | N1 | C4 | 115.3° | 120.8° |
| C1 | C2 | C20 | 119.9° | 120.4° |
| C2 | C1 | H15 | 109.4° | 109.4° |
| C2 | C1 | H16 | 109.4° | 109.4° |
| C2 | C20 | C4 | 118.8° | 118.5° |
| C2 | C20 | H14 | 120.6° | 120.7° |
| N1 | C4 | C20 | 123.5° | 119.2° |
| N1 | C4 | C19 | 115.2° | 120.4° |
| C20 | C4 | C19 | 121.2° | 120.4° |
| C4 | C20 | H14 | 120.6° | 120.7° |
| C4 | C19 | C5 | 116.5° | 109.5° |
| C4 | C19 | H12 | 107.7° | 109.4° |
| C4 | C19 | H13 | 107.7° | 109.4° |
| N4 | C12 | O | 123.5° | 120.0° |
| N4 | C12 | C11 | 114.7° | 120.0° |
| C12 | N4 | H4 | 120.0° | 120.0° |
| C12 | N4 | H5 | 120.0° | 120.0° |
| C9 | C10 | C5 | 120.2° | 120.0° |
| C10 | C9 | C8 | 121.5° | 120.0° |
| C10 | C9 | H8 | 119.2° | 120.0° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C10 | C5 | C19 | 122.2° | 120.0° |
| C10 | C5 | C6 | 118.2° | 120.0° |
| C5 | C10 | H9 | 119.9° | 120.0° |
| C19 | C5 | C6 | 119.7° | 120.0° |
| C5 | C19 | H12 | 107.7° | 109.5° |
| C5 | C19 | H13 | 107.7° | 109.5° |
| C9 | C8 | C11 | 119.7° | 120.0° |
| C9 | C8 | C7 | 118.8° | 119.9° |
| C8 | C9 | H8 | 119.2° | 119.9° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C5 | C6 | H11 | 119.5° | 120.0° |
| O | C12 | C11 | 121.8° | 120.0° |
| C12 | C11 | C8 | 110.7° | 109.5° |
| C12 | C11 | H6 | 109.2° | 109.5° |
| C12 | C11 | H7 | 109.2° | 109.5° |
| C11 | C8 | C7 | 121.4° | 120.0° |
| C8 | C11 | H6 | 109.1° | 109.5° |
| C8 | C11 | H7 | 109.2° | 109.5° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | H10 | 119.9° | 119.9° |
| C6 | C7 | H10 | 119.9° | 120.0° |
| C7 | C6 | H11 | 119.4° | 120.0° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | N4 | H5 | 120.0° | 120.0° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H19 | 180.0° | 179.2° |
| C15 | C16 | C17 | H20 | 180.0° | 179.2° |
| C16 | C15 | C14 | C13 | 1.7° | 0.5° |
| C15 | C16 | C17 | CL | 179.4° | 179.4° |
| C15 | C16 | C17 | C18 | 1.9° | 0.6° |
| C16 | C15 | C14 | H18 | 178.3° | 179.5° |
| C14 | C15 | C16 | C17 | 2.1° | 0.8° |
| C15 | C14 | C13 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 1.2° | 0.0° |
| C15 | C14 | C13 | C3 | 179.3° | 179.8° |
| C14 | C15 | C16 | H20 | 177.9° | 180.0° |
| C16 | C17 | CL | C18 | 177.6° | 180.0° |
| C16 | C17 | C18 | C13 | 1.3° | 0.0° |
| C16 | C17 | C18 | H17 | 178.7° | 180.0° |
| C17 | C16 | C15 | H19 | 177.9° | 179.9° |
| C14 | C13 | C18 | C17 | 1.0° | 0.3° |
| C14 | C13 | C18 | C3 | 178.1° | 179.8° |
| C14 | C13 | C3 | N | 38.8° | 179.7° |
| C14 | C13 | C3 | N1 | 143.2° | 0.3° |
| C14 | C13 | C18 | H17 | 179.0° | 179.8° |
| C13 | C14 | C15 | H19 | 178.2° | 179.8° |
| CL | C17 | C18 | C13 | 178.9° | 180.0° |
| CL | C17 | C18 | H17 | 1.1° | 0.0° |
| CL | C17 | C16 | H20 | 0.6° | 0.3° |
| C17 | C18 | C13 | H17 | 180.0° | 180.0° |
| C17 | C18 | C13 | C3 | 179.1° | 180.0° |
| C18 | C17 | C16 | H20 | 178.1° | 179.7° |
| C18 | C13 | C3 | N | 139.4° | 0.0° |
| C18 | C13 | C3 | N1 | 38.7° | 180.0° |
| C18 | C13 | C14 | H18 | 178.8° | 180.0° |
| C13 | C3 | N | N1 | 177.9° | 180.0° |
| C13 | C3 | N | C2 | 178.6° | 180.0° |
| C13 | C3 | N1 | C4 | 178.7° | 179.9° |
| C3 | C13 | C18 | H17 | 0.9° | 0.0° |
| C3 | C13 | C14 | H18 | 0.7° | 0.2° |
| C | C1 | C2 | N | 68.6° | 55.0° |
| C | C1 | C2 | H15 | 120.1° | 120.0° |
| C | C1 | C2 | H16 | 120.1° | 120.0° |
| C | C1 | C2 | C20 | 113.5° | 125.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | H15 | H16 | 119.8° | 120.1° |
| C3 | N | C2 | C1 | 179.0° | 180.0° |
| C3 | N | C2 | C20 | 1.1° | 0.0° |
| N | C3 | N1 | C4 | 3.4° | 0.0° |
| C2 | N | C3 | N1 | 0.7° | 0.0° |
| N | C2 | C1 | C20 | 177.9° | 180.0° |
| N | C2 | C20 | C4 | 0.0° | 0.0° |
| N | C2 | C20 | H14 | 180.0° | 180.0° |
| N | C2 | C1 | H15 | 51.5° | 175.0° |
| N | C2 | C1 | H16 | 171.3° | 65.0° |
| C3 | N1 | C4 | C20 | 4.4° | 0.1° |
| C3 | N1 | C4 | C19 | 179.6° | 180.0° |
| C1 | C2 | C20 | C4 | 178.0° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 59.9° |
| C1 | C2 | C20 | H14 | 2.0° | 0.0° |
| C2 | C1 | H15 | H16 | 119.8° | 119.9° |
| C2 | C20 | C4 | N1 | 2.9° | 0.1° |
| C2 | C20 | C4 | H14 | 180.0° | 180.0° |
| C2 | C20 | C4 | C19 | 178.6° | 180.0° |
| C20 | C2 | C1 | H15 | 126.4° | 5.0° |
| C20 | C2 | C1 | H16 | 6.5° | 115.0° |
| N1 | C4 | C20 | C19 | 175.8° | 180.0° |
| N1 | C4 | C19 | C5 | 60.5° | 55.0° |
| N1 | C4 | C19 | H12 | 178.4° | 175.0° |
| N1 | C4 | C19 | H13 | 60.5° | 65.0° |
| N1 | C4 | C20 | H14 | 177.1° | 179.9° |
| C20 | C4 | C19 | C5 | 123.4° | 125.0° |
| C20 | C4 | C19 | H12 | 2.3° | 5.0° |
| C20 | C4 | C19 | H13 | 115.6° | 115.0° |
| C4 | C19 | C5 | C10 | 65.7° | 90.0° |
| C4 | C19 | C5 | H12 | 121.0° | 120.0° |
| C4 | C19 | C5 | H13 | 121.0° | 119.9° |
| C4 | C19 | C5 | C6 | 113.4° | 89.7° |
| C4 | C19 | H12 | H13 | 116.8° | 120.0° |
| C19 | C4 | C20 | H14 | 1.4° | 0.0° |
| N4 | C12 | O | C11 | 179.2° | 180.0° |
| N4 | C12 | C11 | C8 | 95.9° | 180.0° |
| C12 | N4 | H4 | H5 | 180.0° | 179.9° |
| N4 | C12 | C11 | H6 | 24.3° | 60.0° |
| N4 | C12 | C11 | H7 | 143.9° | 60.0° |
| C9 | C10 | C5 | H9 | 180.0° | 180.0° |
| C9 | C10 | C5 | C19 | 177.6° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 3.2° | 0.3° |
| C10 | C9 | C8 | C11 | 179.3° | 179.9° |
| C10 | C9 | C8 | C7 | 2.0° | 0.3° |
| C10 | C5 | C19 | C6 | 179.2° | 179.7° |
| C5 | C10 | C9 | C8 | 2.9° | 0.0° |
| C10 | C5 | C6 | C7 | 2.8° | 0.3° |
| C5 | C10 | C9 | H8 | 177.1° | 179.9° |
| C10 | C5 | C6 | H11 | 177.2° | 179.7° |
| C10 | C5 | C19 | H12 | 173.2° | 150.0° |
| C10 | C5 | C19 | H13 | 55.3° | 30.0° |
| C19 | C5 | C6 | C7 | 178.0° | 180.0° |
| C19 | C5 | C10 | H9 | 2.3° | 0.1° |
| C19 | C5 | C6 | H11 | 2.0° | 0.0° |
| C5 | C19 | H12 | H13 | 116.8° | 120.0° |
| C9 | C8 | C11 | C12 | 104.1° | 89.8° |
| C9 | C8 | C11 | C7 | 177.2° | 179.8° |
| C9 | C8 | C7 | C6 | 1.5° | 0.3° |
| C9 | C8 | C11 | H6 | 16.1° | 150.3° |
| C9 | C8 | C11 | H7 | 135.7° | 30.2° |
| C8 | C9 | C10 | H9 | 177.1° | 180.0° |
| C9 | C8 | C7 | H10 | 178.5° | 179.7° |
| C5 | C6 | C7 | C8 | 2.0° | 0.0° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| C6 | C5 | C10 | H9 | 176.8° | 179.7° |
| C5 | C6 | C7 | H10 | 178.0° | 179.9° |
| C6 | C5 | C19 | H12 | 7.6° | 30.3° |
| C6 | C5 | C19 | H13 | 125.6° | 150.3° |
| O | C12 | C11 | C8 | 84.8° | 0.0° |
| O | C12 | N4 | H4 | 0.0° | 0.1° |
| O | C12 | N4 | H5 | 180.0° | 180.0° |
| O | C12 | C11 | H6 | 155.0° | 120.0° |
| O | C12 | C11 | H7 | 35.4° | 120.0° |
| C12 | C11 | C8 | H6 | 120.2° | 120.0° |
| C12 | C11 | C8 | H7 | 120.2° | 120.0° |
| C12 | C11 | C8 | C7 | 78.7° | 90.0° |
| C11 | C12 | N4 | H4 | 179.2° | 179.9° |
| C11 | C12 | N4 | H5 | 0.7° | 0.0° |
| C12 | C11 | H6 | H7 | 119.4° | 120.0° |
| C11 | C8 | C7 | C6 | 178.8° | 179.9° |
| C8 | C11 | H6 | H7 | 119.4° | 120.0° |
| C11 | C8 | C9 | H8 | 0.8° | 0.0° |
| C11 | C8 | C7 | H10 | 1.2° | 0.1° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C7 | C8 | C11 | H6 | 161.1° | 29.9° |
| C7 | C8 | C11 | H7 | 41.5° | 150.0° |
| C7 | C8 | C9 | H8 | 178.0° | 179.8° |
| C8 | C7 | C6 | H11 | 178.0° | 180.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H15 | 60.0° | 60.0° |
| H1 | C | C1 | H16 | 59.9° | 60.1° |
| H2 | C | C1 | H15 | 60.1° | 60.0° |
| H2 | C | C1 | H16 | 179.9° | 179.9° |
| H3 | C | C1 | H15 | 180.0° | 179.9° |
| H3 | C | C1 | H16 | 60.1° | 60.0° |
| H8 | C9 | C10 | H9 | 2.8° | 0.1° |
| H10 | C7 | C6 | H11 | 2.0° | 0.0° |
| H18 | C14 | C15 | H19 | 1.8° | 0.2° |
| H19 | C15 | C16 | H20 | 2.1° | 0.8° |
