E84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.51Å | 1.55Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | C13 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| O14 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | O15 | sing | 1.34Å | 1.40Å | |
| O15 | C16 | sing | 1.45Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | O21 | sing | 1.43Å | 1.38Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | N18 | sing | 1.47Å | 1.27Å | |
| C23 | N18 | sing | 1.47Å | 1.40Å | |
| O21 | C20 | sing | 1.43Å | 1.39Å | |
| N18 | C19 | sing | 1.47Å | 1.38Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 115.1° | 109.4° |
| C02 | C03 | C04 | 118.0° | 109.5° |
| C03 | C02 | H8 | 108.1° | 109.5° |
| C03 | C02 | H9 | 108.1° | 109.5° |
| C02 | C03 | H10 | 107.3° | 109.4° |
| C02 | C03 | H11 | 107.3° | 109.5° |
| C02 | C01 | C06 | 110.2° | 109.5° |
| C02 | C01 | H6 | 109.3° | 109.5° |
| C02 | C01 | H7 | 109.2° | 109.4° |
| C01 | C02 | H8 | 108.0° | 109.5° |
| C01 | C02 | H9 | 108.0° | 109.5° |
| C09 | C10 | C11 | 120.2° | 120.0° |
| C10 | C09 | C08 | 119.7° | 120.0° |
| C09 | C10 | H1 | 119.9° | 120.0° |
| C10 | C09 | H17 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H2 | 119.9° | 120.0° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C09 | C08 | H16 | 120.0° | 120.1° |
| C08 | C09 | H17 | 120.1° | 120.0° |
| C03 | C04 | C07 | 109.6° | 109.5° |
| C03 | C04 | C05 | 117.4° | 109.5° |
| C03 | C04 | C13 | 107.2° | 109.4° |
| C04 | C03 | H10 | 107.3° | 109.5° |
| C04 | C03 | H11 | 107.3° | 109.5° |
| C11 | C12 | C07 | 119.6° | 120.0° |
| C12 | C11 | H2 | 119.9° | 119.9° |
| C11 | C12 | H3 | 120.2° | 120.0° |
| C08 | C07 | C12 | 120.2° | 120.0° |
| C08 | C07 | C04 | 119.0° | 120.0° |
| C07 | C08 | H16 | 119.9° | 120.0° |
| C01 | C06 | C05 | 110.4° | 109.5° |
| C06 | C01 | H6 | 109.3° | 109.5° |
| C06 | C01 | H7 | 109.3° | 109.5° |
| C01 | C06 | H14 | 109.2° | 109.5° |
| C01 | C06 | H15 | 109.2° | 109.5° |
| C12 | C07 | C04 | 120.7° | 120.0° |
| C07 | C12 | H3 | 120.2° | 120.0° |
| C07 | C04 | C05 | 107.8° | 109.5° |
| C07 | C04 | C13 | 105.6° | 109.5° |
| C05 | C04 | C13 | 108.6° | 109.5° |
| C04 | C05 | C06 | 116.1° | 109.4° |
| C04 | C05 | H12 | 107.8° | 109.5° |
| C04 | C05 | H13 | 107.8° | 109.5° |
| C04 | C13 | O14 | 120.7° | 120.0° |
| C04 | C13 | O15 | 119.1° | 120.0° |
| C06 | C05 | H12 | 107.8° | 109.5° |
| C06 | C05 | H13 | 107.8° | 109.4° |
| C05 | C06 | H14 | 109.2° | 109.4° |
| C05 | C06 | H15 | 109.2° | 109.5° |
| O14 | C13 | O15 | 120.1° | 120.0° |
| C13 | O15 | C16 | 115.6° | 117.0° |
| O15 | C16 | C17 | 107.1° | 109.5° |
| O15 | C16 | H4 | 110.1° | 109.5° |
| O15 | C16 | H5 | 110.1° | 109.5° |
| C23 | C22 | O21 | 111.0° | 109.3° |
| C22 | C23 | N18 | 114.2° | 109.2° |
| C23 | C22 | H24 | 109.1° | 109.5° |
| C23 | C22 | H25 | 109.1° | 109.5° |
| C22 | C23 | H26 | 108.3° | 109.5° |
| C22 | C23 | H27 | 108.3° | 109.4° |
| C22 | O21 | C20 | 112.0° | 113.8° |
| O21 | C22 | H24 | 109.1° | 109.6° |
| O21 | C22 | H25 | 109.1° | 109.5° |
| C16 | C17 | N18 | 111.8° | 109.5° |
| C17 | C16 | H4 | 110.1° | 109.4° |
| C17 | C16 | H5 | 110.0° | 109.5° |
| C16 | C17 | H18 | 108.9° | 109.5° |
| C16 | C17 | H19 | 108.9° | 109.5° |
| C17 | N18 | C23 | 111.5° | 111.0° |
| C17 | N18 | C19 | 111.6° | 111.0° |
| N18 | C17 | H18 | 108.9° | 109.5° |
| N18 | C17 | H19 | 108.9° | 109.4° |
| C23 | N18 | C19 | 113.9° | 110.8° |
| N18 | C23 | H26 | 108.3° | 109.6° |
| N18 | C23 | H27 | 108.3° | 109.5° |
| O21 | C20 | C19 | 111.5° | 109.2° |
| O21 | C20 | H22 | 109.0° | 109.5° |
| O21 | C20 | H23 | 108.9° | 109.6° |
| N18 | C19 | C20 | 112.5° | 109.3° |
| N18 | C19 | H20 | 108.7° | 109.5° |
| N18 | C19 | H21 | 108.7° | 109.5° |
| C20 | C19 | H20 | 108.7° | 109.5° |
| C20 | C19 | H21 | 108.7° | 109.5° |
| C19 | C20 | H22 | 109.0° | 109.5° |
| C19 | C20 | H23 | 109.0° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.4° |
| H12 | C05 | H13 | 109.5° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.4° |
| H18 | C17 | H19 | 109.5° | 109.4° |
| H20 | C19 | H21 | 109.4° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H8 | 120.8° | 120.0° |
| C03 | C02 | C01 | H9 | 120.8° | 120.0° |
| C02 | C03 | C04 | H10 | 121.2° | 120.0° |
| C02 | C03 | C04 | H11 | 121.2° | 120.0° |
| C03 | C02 | C01 | C06 | 52.7° | 60.0° |
| C02 | C03 | C04 | C07 | 110.6° | 180.0° |
| C02 | C03 | C04 | C05 | 12.8° | 60.0° |
| C02 | C03 | C04 | C13 | 135.3° | 60.0° |
| C03 | C02 | C01 | H6 | 172.8° | 60.1° |
| C03 | C02 | C01 | H7 | 67.4° | 180.0° |
| C03 | C02 | H8 | H9 | 117.5° | 120.0° |
| C02 | C03 | H10 | H11 | 116.1° | 120.0° |
| C01 | C02 | C03 | C04 | 27.6° | 60.0° |
| C02 | C01 | C06 | H6 | 120.1° | 120.0° |
| C02 | C01 | C06 | H7 | 120.1° | 120.0° |
| C02 | C01 | C06 | C05 | 63.0° | 60.0° |
| C02 | C01 | H6 | H7 | 119.6° | 120.0° |
| C01 | C02 | H8 | H9 | 117.4° | 120.0° |
| C01 | C02 | C03 | H10 | 93.6° | 180.0° |
| C01 | C02 | C03 | H11 | 148.8° | 60.0° |
| C02 | C01 | C06 | H14 | 57.1° | 180.0° |
| C02 | C01 | C06 | H15 | 176.9° | 60.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H17 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.1° |
| C09 | C10 | C11 | H2 | 179.9° | 180.0° |
| C10 | C09 | C08 | H16 | 179.6° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.4° | 0.0° |
| C10 | C11 | C12 | H3 | 179.6° | 180.0° |
| C11 | C10 | C09 | H17 | 179.9° | 180.0° |
| C09 | C08 | C07 | H16 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 0.8° | 0.1° |
| C09 | C08 | C07 | C04 | 179.2° | 179.9° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C03 | C04 | C07 | C08 | 68.2° | 0.0° |
| C03 | C04 | C07 | C12 | 113.4° | 180.0° |
| C03 | C04 | C07 | C05 | 128.9° | 120.0° |
| C03 | C04 | C07 | C13 | 115.2° | 120.0° |
| C03 | C04 | C05 | C13 | 121.8° | 120.0° |
| C03 | C04 | C05 | C06 | 23.9° | 60.0° |
| C03 | C04 | C13 | O14 | 20.9° | 0.0° |
| C03 | C04 | C13 | O15 | 157.8° | 180.0° |
| C04 | C03 | C02 | H8 | 93.3° | 60.0° |
| C04 | C03 | C02 | H9 | 148.4° | 180.0° |
| C04 | C03 | H10 | H11 | 116.2° | 120.0° |
| C03 | C04 | C05 | H12 | 97.1° | 180.0° |
| C03 | C04 | C05 | H13 | 144.9° | 60.0° |
| C11 | C12 | C07 | C08 | 0.9° | NaN° |
| C11 | C12 | C07 | H3 | 180.0° | 179.9° |
| C11 | C12 | C07 | C04 | 179.3° | 180.0° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C08 | C07 | C12 | C04 | 178.4° | 180.0° |
| C08 | C07 | C04 | C05 | 162.9° | 120.0° |
| C08 | C07 | C04 | C13 | 47.0° | 120.0° |
| C08 | C07 | C12 | H3 | 179.1° | 179.9° |
| C07 | C08 | C09 | H17 | 179.6° | 179.9° |
| C01 | C06 | C05 | C04 | 49.0° | 60.0° |
| C01 | C06 | C05 | H14 | 120.1° | 120.0° |
| C01 | C06 | C05 | H15 | 120.1° | 120.0° |
| C06 | C01 | H6 | H7 | 119.7° | 120.0° |
| C06 | C01 | C02 | H8 | 68.1° | 60.0° |
| C06 | C01 | C02 | H9 | 173.5° | 180.0° |
| C01 | C06 | C05 | H12 | 72.0° | 180.0° |
| C01 | C06 | C05 | H13 | 169.9° | 60.0° |
| C01 | C06 | H14 | H15 | 119.6° | 120.0° |
| C12 | C07 | C04 | C05 | 15.4° | 60.0° |
| C12 | C07 | C04 | C13 | 131.4° | 60.0° |
| C07 | C12 | C11 | H2 | 179.6° | 180.0° |
| C12 | C07 | C08 | H16 | 179.1° | 180.0° |
| C07 | C04 | C05 | C13 | 114.0° | 120.0° |
| C07 | C04 | C05 | C06 | 100.4° | 180.0° |
| C07 | C04 | C13 | O14 | 137.7° | 120.0° |
| C07 | C04 | C13 | O15 | 40.9° | 60.0° |
| C04 | C07 | C12 | H3 | 0.7° | 0.1° |
| C07 | C04 | C03 | H10 | 128.2° | 60.0° |
| C07 | C04 | C03 | H11 | 10.7° | 60.0° |
| C07 | C04 | C05 | H12 | 138.7° | 60.0° |
| C07 | C04 | C05 | H13 | 20.6° | 60.1° |
| C04 | C07 | C08 | H16 | 0.7° | 0.0° |
| C04 | C05 | C06 | H12 | 121.0° | 120.0° |
| C04 | C05 | C06 | H13 | 121.0° | 119.9° |
| C05 | C04 | C13 | O14 | 106.9° | 120.0° |
| C05 | C04 | C13 | O15 | 74.5° | 60.0° |
| C05 | C04 | C03 | H10 | 108.4° | 180.0° |
| C05 | C04 | C03 | H11 | 134.0° | 60.0° |
| C04 | C05 | H12 | H13 | 117.0° | 120.0° |
| C04 | C05 | C06 | H14 | 71.2° | 180.0° |
| C04 | C05 | C06 | H15 | 169.1° | 60.0° |
| C13 | C04 | C05 | C06 | 145.7° | 60.0° |
| C04 | C13 | O14 | O15 | 178.6° | 180.0° |
| C04 | C13 | O15 | C16 | 160.9° | 180.0° |
| C13 | C04 | C03 | H10 | 14.0° | 60.0° |
| C13 | C04 | C03 | H11 | 103.5° | 180.0° |
| C13 | C04 | C05 | H12 | 24.7° | 60.0° |
| C13 | C04 | C05 | H13 | 93.4° | 179.9° |
| C05 | C06 | C01 | H6 | 176.9° | 60.0° |
| C05 | C06 | C01 | H7 | 57.1° | 180.0° |
| C06 | C05 | H12 | H13 | 117.0° | 120.0° |
| C05 | C06 | H14 | H15 | 119.6° | 120.0° |
| O14 | C13 | O15 | C16 | 17.7° | 0.0° |
| C13 | O15 | C16 | C17 | 136.1° | 180.0° |
| C13 | O15 | C16 | H4 | 104.2° | 60.0° |
| C13 | O15 | C16 | H5 | 16.5° | 60.0° |
| O15 | C16 | C17 | H4 | 119.6° | 120.0° |
| O15 | C16 | C17 | H5 | 119.6° | 120.0° |
| O15 | C16 | C17 | N18 | 69.6° | 65.0° |
| O15 | C16 | H4 | H5 | 121.1° | 120.0° |
| O15 | C16 | C17 | H18 | 170.1° | 175.0° |
| O15 | C16 | C17 | H19 | 50.8° | 55.0° |
| C23 | C22 | O21 | H24 | 120.2° | 120.0° |
| C23 | C22 | O21 | H25 | 120.2° | 119.9° |
| C22 | C23 | N18 | C17 | 81.2° | 177.7° |
| C22 | C23 | N18 | H26 | 120.7° | 120.0° |
| C22 | C23 | N18 | H27 | 120.7° | 119.8° |
| C23 | C22 | O21 | C20 | 55.4° | 58.6° |
| C22 | C23 | N18 | C19 | 46.2° | 58.6° |
| C23 | C22 | H24 | H25 | 119.3° | 120.0° |
| C22 | C23 | H26 | H27 | 117.8° | 120.1° |
| O21 | C22 | C23 | N18 | 49.7° | 56.8° |
| C22 | O21 | C20 | C19 | 57.3° | 58.6° |
| C22 | O21 | C20 | H22 | 63.0° | 61.2° |
| C22 | O21 | C20 | H23 | 177.7° | 178.6° |
| O21 | C22 | H24 | H25 | 119.3° | 120.1° |
| O21 | C22 | C23 | H26 | 71.0° | 176.8° |
| O21 | C22 | C23 | H27 | 170.4° | 63.1° |
| C16 | C17 | N18 | H18 | 120.3° | 120.0° |
| C16 | C17 | N18 | H19 | 120.4° | 120.0° |
| C16 | C17 | N18 | C23 | 105.1° | 170.0° |
| C16 | C17 | N18 | C19 | 126.4° | 66.4° |
| C17 | C16 | H4 | H5 | 121.1° | 120.0° |
| C16 | C17 | H18 | H19 | 118.9° | 120.0° |
| C17 | N18 | C23 | C19 | 127.4° | 123.7° |
| C17 | N18 | C19 | C20 | 80.3° | 177.6° |
| N18 | C17 | C16 | H4 | 50.1° | 175.0° |
| N18 | C17 | C16 | H5 | 170.8° | 55.0° |
| N18 | C17 | H18 | H19 | 118.9° | 119.9° |
| C17 | N18 | C19 | H20 | 159.3° | 62.5° |
| C17 | N18 | C19 | H21 | 40.2° | 57.6° |
| C17 | N18 | C23 | H26 | 158.1° | 57.7° |
| C17 | N18 | C23 | H27 | 39.5° | 62.5° |
| C23 | N18 | C19 | C20 | 47.0° | 58.7° |
| C23 | N18 | C17 | H18 | 134.6° | 70.0° |
| C23 | N18 | C17 | H19 | 15.3° | 50.0° |
| C23 | N18 | C19 | H20 | 73.5° | 61.3° |
| C23 | N18 | C19 | H21 | 167.5° | 178.6° |
| N18 | C23 | C22 | H24 | 70.5° | 176.8° |
| N18 | C23 | C22 | H25 | 169.9° | 63.1° |
| N18 | C23 | H26 | H27 | 117.9° | 120.2° |
| O21 | C20 | C19 | N18 | 52.5° | 56.8° |
| O21 | C20 | C19 | H22 | 120.3° | 119.9° |
| O21 | C20 | C19 | H23 | 120.3° | 120.0° |
| O21 | C20 | C19 | H20 | 68.0° | 63.1° |
| O21 | C20 | C19 | H21 | 173.0° | 176.8° |
| O21 | C20 | H22 | H23 | 119.0° | 120.2° |
| C20 | O21 | C22 | H24 | 64.8° | 178.6° |
| C20 | O21 | C22 | H25 | 175.6° | 61.3° |
| N18 | C19 | C20 | H20 | 120.5° | 119.9° |
| N18 | C19 | C20 | H21 | 120.5° | 120.0° |
| C19 | N18 | C17 | H18 | 6.0° | 53.7° |
| C19 | N18 | C17 | H19 | 113.3° | 173.6° |
| N18 | C19 | H20 | H21 | 118.6° | 120.1° |
| N18 | C19 | C20 | H22 | 67.8° | 63.0° |
| N18 | C19 | C20 | H23 | 172.8° | 176.9° |
| C19 | N18 | C23 | H26 | 74.5° | 178.5° |
| C19 | N18 | C23 | H27 | 166.9° | 61.3° |
| C20 | C19 | H20 | H21 | 118.6° | 120.1° |
| C19 | C20 | H22 | H23 | 119.1° | 120.1° |
| H1 | C10 | C11 | H2 | 0.0° | 0.3° |
| H1 | C10 | C09 | H17 | 0.1° | 0.3° |
| H2 | C11 | C12 | H3 | 0.4° | 0.0° |
| H4 | C16 | C17 | H18 | 70.3° | 55.0° |
| H4 | C16 | C17 | H19 | 170.4° | 65.0° |
| H5 | C16 | C17 | H18 | 50.4° | 65.0° |
| H5 | C16 | C17 | H19 | 68.9° | 175.0° |
| H6 | C01 | C02 | H8 | 52.0° | 179.9° |
| H6 | C01 | C02 | H9 | 66.3° | 60.0° |
| H6 | C01 | C06 | H14 | 63.0° | 59.9° |
| H6 | C01 | C06 | H15 | 56.7° | 179.9° |
| H7 | C01 | C02 | H8 | 171.7° | 60.0° |
| H7 | C01 | C02 | H9 | 53.4° | 60.0° |
| H7 | C01 | C06 | H14 | 177.2° | 60.0° |
| H7 | C01 | C06 | H15 | 63.0° | 60.0° |
| H8 | C02 | C03 | H10 | 145.5° | 60.0° |
| H8 | C02 | C03 | H11 | 28.0° | 180.0° |
| H9 | C02 | C03 | H10 | 27.2° | 60.0° |
| H9 | C02 | C03 | H11 | 90.4° | 59.9° |
| H12 | C05 | C06 | H14 | 167.9° | 60.0° |
| H12 | C05 | C06 | H15 | 48.1° | 60.0° |
| H13 | C05 | C06 | H14 | 49.8° | 60.1° |
| H13 | C05 | C06 | H15 | 69.9° | 180.0° |
| H16 | C08 | C09 | H17 | 0.4° | 0.0° |
| H20 | C19 | C20 | H22 | 171.7° | 177.0° |
| H20 | C19 | C20 | H23 | 52.3° | 56.9° |
| H21 | C19 | C20 | H22 | 52.7° | 56.9° |
| H21 | C19 | C20 | H23 | 66.7° | 63.2° |
| H24 | C22 | C23 | H26 | 168.8° | 63.2° |
| H24 | C22 | C23 | H27 | 50.2° | 56.9° |
| H25 | C22 | C23 | H26 | 49.2° | 56.9° |
| H25 | C22 | C23 | H27 | 69.3° | 177.0° |
