E2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | sing | 1.47Å | 1.47Å | |
| C17 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C11 | sing | 1.40Å | 1.51Å | |
| N2 | C3 | sing | 1.40Å | 1.53Å | |
| CL1 | C13 | sing | 1.74Å | 1.76Å | |
| C12 | C11 | doub | 1.38Å | 1.49Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.30Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.53Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.50Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.51Å | Aromatic |
| C10 | O9 | sing | 1.36Å | 1.31Å | |
| C10 | C15 | doub | 1.39Å | 1.50Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.32Å | |
| C8 | C7 | doub | 1.39Å | 1.50Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.30Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.31Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | H18 | sing | 1.01Å | 1.00Å | |
| N23 | H20 | sing | 1.01Å | 1.00Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C22 | C17 | 113.5° | 109.5° |
| N23 | C22 | C21 | 112.4° | 109.5° |
| N23 | C22 | H12 | 108.8° | 109.5° |
| C22 | N23 | H18 | 109.5° | 111.0° |
| C22 | N23 | H20 | 109.5° | 111.0° |
| C22 | C17 | C18 | 110.6° | 109.5° |
| C17 | C22 | C21 | 105.4° | 109.5° |
| C22 | C17 | H6 | 109.2° | 109.5° |
| C22 | C17 | H7 | 109.2° | 109.4° |
| C17 | C22 | H12 | 108.3° | 109.5° |
| C17 | C18 | C19 | 116.7° | 109.4° |
| C18 | C17 | H6 | 109.2° | 109.5° |
| C18 | C17 | H7 | 109.2° | 109.5° |
| C17 | C18 | H21 | 107.7° | 109.5° |
| C17 | C18 | H22 | 107.6° | 109.4° |
| C22 | C21 | C20 | 108.2° | 109.4° |
| C22 | C21 | H10 | 109.8° | 109.5° |
| C22 | C21 | H11 | 109.8° | 109.5° |
| C21 | C22 | H12 | 108.3° | 109.5° |
| C18 | C19 | C20 | 117.3° | 109.5° |
| C18 | C19 | C1 | 107.8° | 109.5° |
| C18 | C19 | H15 | 106.2° | 109.5° |
| C19 | C18 | H21 | 107.6° | 109.5° |
| C19 | C18 | H22 | 107.6° | 109.5° |
| C21 | C20 | C19 | 115.5° | 109.5° |
| C21 | C20 | H8 | 107.9° | 109.5° |
| C21 | C20 | H9 | 107.9° | 109.5° |
| C20 | C21 | H10 | 109.8° | 109.4° |
| C20 | C21 | H11 | 109.8° | 109.5° |
| C20 | C19 | C1 | 111.3° | 109.5° |
| C19 | C20 | H8 | 108.0° | 109.5° |
| C19 | C20 | H9 | 108.0° | 109.4° |
| C20 | C19 | H15 | 106.9° | 109.5° |
| C19 | C1 | N2 | 128.2° | 109.4° |
| C19 | C1 | H13 | 104.6° | 109.5° |
| C19 | C1 | H14 | 104.6° | 109.5° |
| C1 | C19 | H15 | 106.8° | 109.5° |
| C1 | N2 | C11 | 125.7° | 121.1° |
| C1 | N2 | C3 | 119.9° | 121.2° |
| N2 | C1 | H13 | 104.6° | 109.5° |
| N2 | C1 | H14 | 104.6° | 109.4° |
| C11 | N2 | C3 | 114.2° | 117.7° |
| N2 | C11 | C12 | 121.4° | 120.5° |
| N2 | C11 | C10 | 119.4° | 119.2° |
| N2 | C3 | C4 | 123.3° | 120.5° |
| N2 | C3 | C8 | 118.5° | 119.2° |
| CL1 | C13 | C12 | 118.9° | 119.9° |
| CL1 | C13 | C14 | 118.4° | 120.0° |
| C11 | C12 | C13 | 118.1° | 119.8° |
| C12 | C11 | C10 | 119.2° | 120.3° |
| C11 | C12 | H16 | 121.0° | 120.0° |
| C12 | C13 | C14 | 122.7° | 120.0° |
| C13 | C12 | H16 | 121.0° | 120.2° |
| C3 | C4 | C5 | 120.0° | 119.8° |
| C4 | C3 | C8 | 118.2° | 120.3° |
| C3 | C4 | H1 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.1° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C11 | C10 | O9 | 119.4° | 120.5° |
| C11 | C10 | C15 | 121.8° | 119.5° |
| C13 | C14 | C15 | 119.4° | 120.3° |
| C13 | C14 | H17 | 120.3° | 119.8° |
| C3 | C8 | O9 | 120.0° | 120.5° |
| C3 | C8 | C7 | 120.8° | 119.4° |
| C5 | C6 | C7 | 119.2° | 120.4° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 120.4° | 119.8° |
| O9 | C10 | C15 | 118.7° | 120.0° |
| C10 | O9 | C8 | 128.5° | 119.7° |
| C10 | C15 | C14 | 118.7° | 120.1° |
| C10 | C15 | H5 | 120.6° | 120.0° |
| O9 | C8 | C7 | 119.3° | 120.0° |
| C8 | C7 | C6 | 121.1° | 120.1° |
| C8 | C7 | H4 | 119.4° | 119.9° |
| C14 | C15 | H5 | 120.6° | 120.0° |
| C15 | C14 | H17 | 120.3° | 119.9° |
| C7 | C6 | H3 | 120.4° | 119.8° |
| C6 | C7 | H4 | 119.4° | 120.0° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H18 | N23 | H20 | 109.5° | 111.0° |
| H21 | C18 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | C17 | C21 | 123.4° | 120.0° |
| N23 | C22 | C17 | H12 | 120.9° | 120.0° |
| N23 | C22 | C17 | C18 | 170.3° | 180.0° |
| N23 | C22 | C21 | H12 | 120.3° | 120.0° |
| N23 | C22 | C21 | C20 | 161.7° | 180.0° |
| N23 | C22 | C17 | H6 | 69.5° | 60.0° |
| N23 | C22 | C17 | H7 | 50.1° | 60.0° |
| N23 | C22 | C21 | H10 | 41.9° | 60.0° |
| N23 | C22 | C21 | H11 | 78.5° | 60.0° |
| C22 | N23 | H18 | H20 | 120.0° | 124.0° |
| C22 | C17 | C18 | H6 | 120.2° | 120.0° |
| C22 | C17 | C18 | H7 | 120.2° | 120.0° |
| C17 | C22 | C21 | H12 | 115.7° | 120.0° |
| C22 | C17 | C18 | C19 | 34.6° | 60.0° |
| C17 | C22 | C21 | C20 | 74.2° | 60.0° |
| C22 | C17 | H6 | H7 | 119.5° | 120.0° |
| C17 | C22 | C21 | H10 | 166.0° | 59.9° |
| C17 | C22 | C21 | H11 | 45.6° | 180.0° |
| C17 | C22 | N23 | H18 | 180.0° | 180.0° |
| C17 | C22 | N23 | H20 | 60.0° | 56.1° |
| C22 | C17 | C18 | H21 | 155.6° | 180.0° |
| C22 | C17 | C18 | H22 | 86.5° | 60.0° |
| C18 | C17 | C22 | C21 | 66.3° | 60.0° |
| C17 | C18 | C19 | H21 | 121.1° | 120.0° |
| C17 | C18 | C19 | H22 | 121.0° | 120.0° |
| C17 | C18 | C19 | C20 | 10.0° | 60.0° |
| C17 | C18 | C19 | C1 | 136.5° | 180.0° |
| C18 | C17 | H6 | H7 | 119.5° | 120.0° |
| C18 | C17 | C22 | H12 | 49.3° | 60.0° |
| C17 | C18 | C19 | H15 | 109.3° | 60.0° |
| C17 | C18 | H21 | H22 | 116.7° | 120.0° |
| C22 | C21 | C20 | H10 | 119.8° | 120.0° |
| C22 | C21 | C20 | H11 | 119.8° | 120.0° |
| C22 | C21 | C20 | C19 | 49.4° | 60.0° |
| C21 | C22 | C17 | H6 | 53.9° | 60.0° |
| C21 | C22 | C17 | H7 | 173.5° | 180.0° |
| C22 | C21 | C20 | H8 | 71.5° | 60.0° |
| C22 | C21 | C20 | H9 | 170.3° | 180.0° |
| C22 | C21 | H10 | H11 | 120.6° | 120.1° |
| C21 | C22 | N23 | H18 | 60.6° | 60.0° |
| C21 | C22 | N23 | H20 | 179.4° | 176.1° |
| C18 | C19 | C20 | C21 | 17.5° | 60.0° |
| C18 | C19 | C20 | C1 | 124.8° | 120.0° |
| C18 | C19 | C20 | H15 | 119.0° | 120.0° |
| C18 | C19 | C1 | H15 | 113.8° | 120.0° |
| C18 | C19 | C1 | N2 | 157.4° | 64.5° |
| C19 | C18 | C17 | H6 | 85.6° | 60.0° |
| C19 | C18 | C17 | H7 | 154.7° | 180.0° |
| C18 | C19 | C20 | H8 | 103.4° | 60.0° |
| C18 | C19 | C20 | H9 | 138.4° | 180.0° |
| C18 | C19 | C1 | H13 | 80.2° | 175.5° |
| C18 | C19 | C1 | H14 | 34.9° | 55.4° |
| C19 | C18 | H21 | H22 | 116.7° | 120.0° |
| C21 | C20 | C19 | H8 | 120.9° | 120.0° |
| C21 | C20 | C19 | H9 | 120.9° | 120.0° |
| C21 | C20 | C19 | C1 | 142.3° | 180.0° |
| C21 | C20 | H8 | H9 | 117.2° | 120.0° |
| C20 | C21 | H10 | H11 | 120.6° | 120.0° |
| C20 | C21 | C22 | H12 | 41.5° | 60.0° |
| C21 | C20 | C19 | H15 | 101.6° | 60.0° |
| C20 | C19 | C1 | H15 | 116.2° | 120.0° |
| C20 | C19 | C1 | N2 | 27.4° | 175.5° |
| C19 | C20 | H8 | H9 | 117.3° | 120.0° |
| C19 | C20 | C21 | H10 | 169.2° | 60.0° |
| C19 | C20 | C21 | H11 | 70.4° | 180.0° |
| C20 | C19 | C1 | H13 | 149.9° | 55.5° |
| C20 | C19 | C1 | H14 | 95.0° | 64.5° |
| C20 | C19 | C18 | H21 | 131.1° | 180.0° |
| C20 | C19 | C18 | H22 | 111.0° | 59.9° |
| C19 | C1 | N2 | H13 | 122.5° | 120.0° |
| C19 | C1 | N2 | H14 | 122.5° | 120.0° |
| C19 | C1 | N2 | C11 | 57.8° | 84.3° |
| C19 | C1 | N2 | C3 | 127.8° | 95.8° |
| C1 | C19 | C20 | H8 | 21.4° | 60.0° |
| C1 | C19 | C20 | H9 | 96.9° | 60.0° |
| C19 | C1 | H13 | H14 | 111.7° | 120.0° |
| C1 | C19 | C18 | H21 | 102.4° | 60.0° |
| C1 | C19 | C18 | H22 | 15.5° | 60.0° |
| C1 | N2 | C11 | C3 | 174.7° | 180.0° |
| C1 | N2 | C11 | C12 | 5.6° | 13.9° |
| C1 | N2 | C3 | C4 | 4.5° | 14.0° |
| C1 | N2 | C11 | C10 | 175.6° | 166.1° |
| C1 | N2 | C3 | C8 | 175.8° | 166.1° |
| N2 | C1 | H13 | H14 | 111.6° | 120.0° |
| N2 | C1 | C19 | H15 | 88.8° | 55.5° |
| N2 | C11 | C12 | C10 | 178.7° | 180.0° |
| N2 | C11 | C12 | C13 | 179.0° | 179.8° |
| C11 | N2 | C3 | C4 | 179.5° | 166.0° |
| C11 | N2 | C3 | C8 | 0.7° | 14.0° |
| N2 | C11 | C10 | O9 | 1.3° | 0.3° |
| N2 | C11 | C10 | C15 | 178.6° | 179.8° |
| C11 | N2 | C1 | H13 | 64.7° | 35.7° |
| C11 | N2 | C1 | H14 | 179.7° | 155.7° |
| N2 | C11 | C12 | H16 | 1.1° | 0.1° |
| C3 | N2 | C11 | C12 | 179.7° | 166.0° |
| N2 | C3 | C4 | C8 | 179.7° | 179.9° |
| N2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C3 | N2 | C11 | C10 | 1.0° | 14.0° |
| N2 | C3 | C8 | O9 | 0.9° | 0.3° |
| N2 | C3 | C8 | C7 | 179.3° | 179.7° |
| N2 | C3 | C4 | H1 | 0.6° | 0.1° |
| C3 | N2 | C1 | H13 | 109.8° | 144.2° |
| C3 | N2 | C1 | H14 | 5.3° | 24.2° |
| CL1 | C13 | C12 | C11 | 179.2° | 180.0° |
| CL1 | C13 | C12 | C14 | 178.5° | 180.0° |
| CL1 | C13 | C14 | C15 | 179.4° | 179.9° |
| CL1 | C13 | C12 | H16 | 0.8° | 0.0° |
| CL1 | C13 | C14 | H17 | 0.5° | 0.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C10 | O9 | 180.0° | 179.7° |
| C12 | C11 | C10 | C15 | 0.1° | 0.2° |
| C13 | C12 | C11 | C10 | 0.2° | 0.2° |
| C12 | C13 | C14 | C15 | 1.0° | 0.1° |
| C12 | C13 | C14 | H17 | 179.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C8 | O9 | 179.4° | 179.8° |
| C4 | C3 | C8 | C7 | 0.4° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C11 | C10 | O9 | C15 | 179.9° | 179.9° |
| C11 | C10 | O9 | C8 | 1.5° | 14.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.1° |
| C11 | C10 | C15 | H5 | 179.9° | 179.9° |
| C10 | C11 | C12 | H16 | 179.8° | 179.9° |
| C13 | C14 | C15 | C10 | 0.6° | 0.1° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| C13 | C14 | C15 | H5 | 179.4° | 180.0° |
| C14 | C13 | C12 | H16 | 179.3° | 180.0° |
| C3 | C8 | O9 | C10 | 1.3° | 14.9° |
| C3 | C8 | O9 | C7 | 179.8° | 180.0° |
| C3 | C8 | C7 | C6 | 0.2° | 0.2° |
| C8 | C3 | C4 | H1 | 179.7° | 179.9° |
| C3 | C8 | C7 | H4 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C10 | O9 | C8 | C7 | 178.9° | 165.1° |
| O9 | C10 | C15 | C14 | 179.8° | 179.8° |
| O9 | C10 | C15 | H5 | 0.2° | 0.2° |
| C15 | C10 | O9 | C8 | 178.4° | 165.1° |
| C10 | C15 | C14 | H5 | 180.0° | 180.0° |
| C10 | C15 | C14 | H17 | 179.4° | 180.0° |
| O9 | C8 | C7 | C6 | 179.6° | 179.8° |
| O9 | C8 | C7 | H4 | 0.4° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.9° | 179.9° |
| H1 | C4 | C5 | H2 | 0.1° | 0.2° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H3 | C6 | C7 | H4 | 0.0° | 0.0° |
| H5 | C15 | C14 | H17 | 0.6° | 0.0° |
| H6 | C17 | C22 | H12 | 169.5° | 180.0° |
| H6 | C17 | C18 | H21 | 35.4° | 60.0° |
| H6 | C17 | C18 | H22 | 153.3° | 180.0° |
| H7 | C17 | C22 | H12 | 70.8° | 60.0° |
| H7 | C17 | C18 | H21 | 84.2° | 60.0° |
| H7 | C17 | C18 | H22 | 33.7° | 60.0° |
| H8 | C20 | C21 | H10 | 48.3° | 180.0° |
| H8 | C20 | C21 | H11 | 168.8° | 60.0° |
| H8 | C20 | C19 | H15 | 137.6° | 180.0° |
| H9 | C20 | C21 | H10 | 69.9° | 60.0° |
| H9 | C20 | C21 | H11 | 50.5° | 60.0° |
| H9 | C20 | C19 | H15 | 19.3° | 60.0° |
| H10 | C21 | C22 | H12 | 78.4° | 180.0° |
| H11 | C21 | C22 | H12 | 161.2° | 60.0° |
| H12 | C22 | N23 | H18 | 59.4° | 60.0° |
| H12 | C22 | N23 | H20 | 60.6° | 63.9° |
| H13 | C1 | C19 | H15 | 33.6° | 64.5° |
| H14 | C1 | C19 | H15 | 148.7° | 175.5° |
| H15 | C19 | C18 | H21 | 11.7° | 60.0° |
| H15 | C19 | C18 | H22 | 129.6° | 180.0° |
