XEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C19 | sing | 1.53Å | 1.55Å | |
| O03 | C10 | doub | 1.21Å | 1.26Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C13 | sing | 1.53Å | 1.55Å | |
| C19 | C22 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.51Å | 1.49Å | |
| C10 | C08 | sing | 1.51Å | 1.45Å | |
| C13 | C11 | sing | 1.53Å | 1.60Å | |
| C08 | C05 | sing | 1.53Å | 1.51Å | |
| C11 | N04 | sing | 1.47Å | 1.51Å | |
| N04 | C05 | sing | 1.46Å | 1.48Å | |
| N04 | C12 | sing | 1.47Å | 1.49Å | |
| C05 | C06 | sing | 1.51Å | 1.57Å | |
| C06 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | O01 | sing | 1.43Å | 1.43Å | |
| C09 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C14 | C07 | sing | 1.51Å | 1.51Å | |
| C07 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | O01 | sing | 1.36Å | 1.40Å | |
| C15 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | O02 | sing | 1.36Å | 1.39Å | |
| O02 | C21 | sing | 1.43Å | 1.41Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | 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) |
| C23 | C19 | C18 | 112.4° | 109.5° |
| C23 | C19 | C22 | 110.7° | 109.5° |
| C23 | C19 | H15 | 107.1° | 109.5° |
| C19 | C23 | H25 | 109.5° | 109.4° |
| C19 | C23 | H26 | 109.5° | 109.5° |
| C19 | C23 | H27 | 109.5° | 109.5° |
| O03 | C10 | C13 | 118.6° | 121.1° |
| O03 | C10 | C08 | 117.3° | 121.1° |
| C19 | C18 | C13 | 117.8° | 109.5° |
| C18 | C19 | C22 | 111.9° | 109.5° |
| C19 | C18 | H13 | 107.4° | 109.5° |
| C19 | C18 | H14 | 107.3° | 109.5° |
| C18 | C19 | H15 | 107.1° | 109.5° |
| C18 | C13 | C10 | 109.8° | 109.7° |
| C18 | C13 | C11 | 111.7° | 109.7° |
| C18 | C13 | H5 | 109.4° | 109.7° |
| C13 | C18 | H13 | 107.3° | 109.5° |
| C13 | C18 | H14 | 107.4° | 109.4° |
| C22 | C19 | H15 | 107.3° | 109.5° |
| C19 | C22 | H22 | 109.5° | 109.5° |
| C19 | C22 | H23 | 109.5° | 109.5° |
| C19 | C22 | H24 | 109.5° | 109.5° |
| C13 | C10 | C08 | 124.1° | 117.8° |
| C10 | C13 | C11 | 106.8° | 108.2° |
| C10 | C13 | H5 | 110.3° | 109.7° |
| C10 | C08 | C05 | 112.8° | 108.2° |
| C10 | C08 | H10 | 108.6° | 109.8° |
| C10 | C08 | H11 | 108.6° | 109.8° |
| C13 | C11 | N04 | 117.0° | 109.4° |
| C13 | C11 | H1 | 107.6° | 109.5° |
| C13 | C11 | H2 | 107.6° | 109.5° |
| C11 | C13 | H5 | 108.8° | 109.7° |
| C08 | C05 | N04 | 106.3° | 109.5° |
| C08 | C05 | C06 | 108.3° | 109.2° |
| C08 | C05 | H9 | 109.2° | 109.2° |
| C05 | C08 | H10 | 108.6° | 109.7° |
| C05 | C08 | H11 | 108.6° | 109.7° |
| C11 | N04 | C05 | 113.6° | 111.6° |
| C11 | N04 | C12 | 118.3° | 110.7° |
| N04 | C11 | H1 | 107.6° | 109.4° |
| N04 | C11 | H2 | 107.6° | 109.5° |
| C05 | N04 | C12 | 112.0° | 110.7° |
| N04 | C05 | C06 | 115.0° | 111.0° |
| N04 | C05 | H9 | 109.5° | 108.6° |
| N04 | C12 | C14 | 111.4° | 108.7° |
| N04 | C12 | H3 | 109.0° | 109.6° |
| N04 | C12 | H4 | 109.0° | 109.7° |
| C05 | C06 | C09 | 119.6° | 118.2° |
| C05 | C06 | C07 | 122.6° | 122.0° |
| C06 | C05 | H9 | 108.5° | 109.3° |
| C09 | C06 | C07 | 117.8° | 119.8° |
| C06 | C09 | C15 | 122.1° | 120.4° |
| C06 | C09 | H12 | 119.0° | 119.8° |
| C06 | C07 | C14 | 118.7° | 121.5° |
| C06 | C07 | C16 | 120.2° | 120.1° |
| C20 | O01 | C15 | 116.9° | 117.0° |
| O01 | C20 | H16 | 109.5° | 109.4° |
| O01 | C20 | H17 | 109.4° | 109.4° |
| O01 | C20 | H18 | 109.5° | 109.5° |
| C09 | C15 | O01 | 117.8° | 120.2° |
| C09 | C15 | C17 | 119.6° | 119.7° |
| C15 | C09 | H12 | 119.0° | 119.7° |
| C12 | C14 | C07 | 115.2° | 109.8° |
| C14 | C12 | H3 | 109.0° | 109.6° |
| C14 | C12 | H4 | 109.0° | 109.6° |
| C12 | C14 | H6 | 108.0° | 109.4° |
| C12 | C14 | H7 | 108.0° | 109.4° |
| C14 | C07 | C16 | 121.1° | 118.4° |
| C07 | C14 | H6 | 108.0° | 109.5° |
| C07 | C14 | H7 | 108.0° | 109.4° |
| C07 | C16 | C17 | 121.4° | 120.3° |
| C07 | C16 | H8 | 119.3° | 119.8° |
| O01 | C15 | C17 | 122.6° | 120.1° |
| C15 | C17 | C16 | 118.9° | 119.7° |
| C15 | C17 | O02 | 119.5° | 120.2° |
| C16 | C17 | O02 | 121.6° | 120.2° |
| C17 | C16 | H8 | 119.3° | 119.8° |
| C17 | O02 | C21 | 117.9° | 117.0° |
| O02 | C21 | H19 | 109.5° | 109.5° |
| O02 | C21 | H20 | 109.5° | 109.5° |
| O02 | C21 | H21 | 109.4° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.6° |
| H6 | C14 | H7 | 109.5° | 109.3° |
| H10 | C08 | H11 | 109.4° | 109.7° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.4° | 109.4° |
| H19 | C21 | H21 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
| H22 | C22 | H24 | 109.5° | 109.4° |
| H23 | C22 | H24 | 109.4° | 109.5° |
| H25 | C23 | H26 | 109.4° | 109.5° |
| H25 | C23 | H27 | 109.5° | 109.5° |
| H26 | C23 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C19 | C18 | C22 | 125.3° | 120.0° |
| C23 | C19 | C18 | H15 | 117.4° | 120.0° |
| C23 | C19 | C18 | C13 | 121.3° | 65.0° |
| C23 | C19 | C22 | H15 | 116.6° | 120.0° |
| C23 | C19 | C18 | H13 | 0.1° | 175.0° |
| C23 | C19 | C18 | H14 | 117.5° | 54.9° |
| C23 | C19 | C22 | H22 | 180.0° | 60.0° |
| C23 | C19 | C22 | H23 | 60.0° | 60.0° |
| C23 | C19 | C22 | H24 | 60.0° | 179.9° |
| C19 | C23 | H25 | H26 | 120.0° | 120.0° |
| C19 | C23 | H25 | H27 | 120.0° | 120.0° |
| C19 | C23 | H26 | H27 | 120.0° | 120.0° |
| O03 | C10 | C13 | C18 | 21.8° | 109.2° |
| O03 | C10 | C13 | C08 | 179.6° | 179.7° |
| O03 | C10 | C13 | C11 | 143.1° | 131.1° |
| O03 | C10 | C08 | C05 | 178.1° | 131.3° |
| O03 | C10 | C13 | H5 | 98.8° | 11.4° |
| O03 | C10 | C08 | H10 | 61.4° | 109.0° |
| O03 | C10 | C08 | H11 | 57.6° | 11.6° |
| C19 | C18 | C13 | H13 | 121.2° | 120.0° |
| C19 | C18 | C13 | H14 | 121.2° | 120.0° |
| C18 | C19 | C22 | H15 | 117.2° | 120.0° |
| C19 | C18 | C13 | C10 | 145.8° | 65.0° |
| C19 | C18 | C13 | C11 | 27.4° | 176.2° |
| C19 | C18 | C13 | H5 | 93.1° | 55.6° |
| C19 | C18 | H13 | H14 | 116.2° | 120.0° |
| C18 | C19 | C22 | H22 | 53.8° | 60.0° |
| C18 | C19 | C22 | H23 | 66.3° | 180.0° |
| C18 | C19 | C22 | H24 | 173.8° | 60.0° |
| C18 | C19 | C23 | H25 | 180.0° | 180.0° |
| C18 | C19 | C23 | H26 | 60.0° | 60.0° |
| C18 | C19 | C23 | H27 | 60.0° | 60.0° |
| C13 | C18 | C19 | C22 | 113.4° | 175.0° |
| C18 | C13 | C10 | C11 | 121.3° | 119.7° |
| C18 | C13 | C10 | H5 | 120.6° | 120.6° |
| C18 | C13 | C10 | C08 | 158.6° | 70.5° |
| C18 | C13 | C11 | H5 | 120.9° | 120.6° |
| C18 | C13 | C11 | N04 | 145.6° | 65.8° |
| C18 | C13 | C11 | H1 | 93.3° | 174.2° |
| C18 | C13 | C11 | H2 | 24.5° | 54.1° |
| C13 | C18 | H13 | H14 | 116.2° | 119.9° |
| C13 | C18 | C19 | H15 | 3.9° | 55.0° |
| C22 | C19 | C18 | H13 | 125.4° | 55.0° |
| C22 | C19 | C18 | H14 | 7.8° | 65.0° |
| C19 | C22 | H22 | H23 | 120.0° | 120.0° |
| C19 | C22 | H22 | H24 | 120.0° | 120.0° |
| C19 | C22 | H23 | H24 | 120.0° | 120.0° |
| C22 | C19 | C23 | H25 | 54.0° | 60.0° |
| C22 | C19 | C23 | H26 | 66.0° | 60.0° |
| C22 | C19 | C23 | H27 | 174.1° | 180.0° |
| C10 | C13 | C11 | H5 | 119.0° | 119.7° |
| C13 | C10 | C08 | C05 | 1.5° | 49.0° |
| C10 | C13 | C11 | N04 | 25.5° | 53.8° |
| C10 | C13 | C11 | H1 | 146.6° | 66.1° |
| C10 | C13 | C11 | H2 | 95.6° | 173.8° |
| C13 | C10 | C08 | H10 | 119.0° | 70.7° |
| C13 | C10 | C08 | H11 | 122.0° | 168.7° |
| C10 | C13 | C18 | H13 | 24.5° | 55.1° |
| C10 | C13 | C18 | H14 | 93.1° | 175.0° |
| C08 | C10 | C13 | C11 | 37.3° | 49.2° |
| C10 | C08 | C05 | H10 | 120.5° | 119.7° |
| C10 | C08 | C05 | H11 | 120.5° | 119.8° |
| C10 | C08 | C05 | N04 | 52.6° | 53.7° |
| C10 | C08 | C05 | C06 | 176.7° | 175.4° |
| C08 | C10 | C13 | H5 | 80.8° | 168.9° |
| C10 | C08 | C05 | H9 | 65.4° | 65.1° |
| C10 | C08 | H10 | H11 | 118.5° | 120.7° |
| C13 | C11 | N04 | H1 | 121.1° | 120.0° |
| C13 | C11 | N04 | H2 | 121.1° | 120.0° |
| C13 | C11 | N04 | C05 | 22.9° | 65.3° |
| C13 | C11 | N04 | C12 | 157.4° | 170.8° |
| C13 | C11 | H1 | H2 | 116.6° | 120.1° |
| C11 | C13 | C18 | H13 | 93.8° | 63.7° |
| C11 | C13 | C18 | H14 | 148.6° | 56.2° |
| C08 | C05 | N04 | C11 | 62.9° | 65.2° |
| C08 | C05 | N04 | C06 | 119.8° | 120.6° |
| C08 | C05 | N04 | H9 | 117.8° | 119.2° |
| C08 | C05 | N04 | C12 | 159.7° | 171.0° |
| C08 | C05 | C06 | H9 | 118.3° | 119.4° |
| C08 | C05 | C06 | C09 | 50.2° | 43.6° |
| C08 | C05 | C06 | C07 | 129.2° | 136.4° |
| C05 | C08 | H10 | H11 | 118.5° | 120.5° |
| C11 | N04 | C05 | C12 | 137.4° | 123.8° |
| C11 | N04 | C05 | C06 | 177.3° | 174.1° |
| C11 | N04 | C12 | C14 | 166.8° | 165.3° |
| N04 | C11 | H1 | H2 | 116.6° | 120.0° |
| C11 | N04 | C12 | H3 | 72.9° | 45.5° |
| C11 | N04 | C12 | H4 | 46.5° | 74.9° |
| N04 | C11 | C13 | H5 | 93.6° | 173.5° |
| C11 | N04 | C05 | H9 | 54.9° | 54.0° |
| N04 | C05 | C06 | H9 | 123.0° | 119.8° |
| N04 | C05 | C06 | C09 | 168.9° | 164.4° |
| N04 | C05 | C06 | C07 | 10.6° | 15.6° |
| C05 | N04 | C12 | C14 | 58.0° | 70.4° |
| C05 | N04 | C11 | H1 | 98.2° | 54.6° |
| C05 | N04 | C11 | H2 | 144.0° | 174.6° |
| C05 | N04 | C12 | H3 | 62.3° | 169.8° |
| C05 | N04 | C12 | H4 | 178.3° | 49.4° |
| N04 | C05 | C08 | H10 | 67.9° | 66.0° |
| N04 | C05 | C08 | H11 | 173.2° | 173.4° |
| C12 | N04 | C05 | C06 | 39.9° | 50.3° |
| N04 | C12 | C14 | H3 | 120.3° | 119.8° |
| N04 | C12 | C14 | H4 | 120.3° | 119.9° |
| N04 | C12 | C14 | C07 | 47.2° | 51.2° |
| C12 | N04 | C11 | H1 | 36.3° | 69.2° |
| C12 | N04 | C11 | H2 | 81.5° | 50.8° |
| N04 | C12 | H3 | H4 | 119.1° | 120.5° |
| N04 | C12 | C14 | H6 | 168.0° | 171.3° |
| N04 | C12 | C14 | H7 | 73.6° | 68.9° |
| C12 | N04 | C05 | H9 | 82.5° | 69.9° |
| C05 | C06 | C09 | C07 | 179.5° | 180.0° |
| C05 | C06 | C09 | C15 | 179.8° | 179.9° |
| C05 | C06 | C07 | C14 | 0.4° | 0.1° |
| C05 | C06 | C07 | C16 | 180.0° | 179.8° |
| C06 | C05 | C08 | H10 | 56.2° | 55.7° |
| C06 | C05 | C08 | H11 | 62.8° | 64.8° |
| C05 | C06 | C09 | H12 | 0.2° | 0.1° |
| C06 | C09 | C15 | H12 | 180.0° | 180.0° |
| C09 | C06 | C07 | C14 | 179.9° | 179.9° |
| C09 | C06 | C07 | C16 | 0.5° | 0.2° |
| C06 | C09 | C15 | O01 | 179.8° | 180.0° |
| C06 | C09 | C15 | C17 | 0.1° | 0.0° |
| C09 | C06 | C05 | H9 | 68.1° | 75.8° |
| C07 | C06 | C09 | C15 | 0.3° | 0.1° |
| C06 | C07 | C14 | C12 | 17.8° | 17.9° |
| C06 | C07 | C14 | C16 | 179.6° | 179.9° |
| C06 | C07 | C16 | C17 | 0.4° | 0.1° |
| C06 | C07 | C14 | H6 | 138.6° | 138.0° |
| C06 | C07 | C14 | H7 | 103.0° | 102.2° |
| C06 | C07 | C16 | H8 | 179.5° | 179.9° |
| C07 | C06 | C05 | H9 | 112.4° | 104.2° |
| C07 | C06 | C09 | H12 | 179.7° | 179.9° |
| C20 | O01 | C15 | C09 | 7.7° | 0.0° |
| C20 | O01 | C15 | C17 | 172.5° | 180.0° |
| O01 | C20 | H16 | H17 | 120.0° | 119.9° |
| O01 | C20 | H16 | H18 | 120.0° | 120.0° |
| O01 | C20 | H17 | H18 | 120.0° | 120.0° |
| C09 | C15 | O01 | C17 | 179.8° | 180.0° |
| C09 | C15 | C17 | C16 | 0.0° | 0.1° |
| C09 | C15 | C17 | O02 | 179.9° | 180.0° |
| C12 | C14 | C07 | H6 | 120.8° | 120.2° |
| C12 | C14 | C07 | H7 | 120.8° | 120.1° |
| C12 | C14 | C07 | C16 | 161.8° | 162.0° |
| C14 | C12 | H3 | H4 | 119.1° | 120.3° |
| C12 | C14 | H6 | H7 | 117.4° | 119.8° |
| C14 | C07 | C16 | C17 | 179.9° | 179.9° |
| C07 | C14 | C12 | H3 | 73.1° | 171.0° |
| C07 | C14 | C12 | H4 | 167.5° | 68.7° |
| C07 | C14 | H6 | H7 | 117.4° | 119.8° |
| C14 | C07 | C16 | H8 | 0.1° | 0.0° |
| C07 | C16 | C17 | C15 | 0.2° | 0.0° |
| C07 | C16 | C17 | H8 | 180.0° | 180.0° |
| C07 | C16 | C17 | O02 | 179.7° | 180.0° |
| C16 | C07 | C14 | H6 | 41.0° | 41.9° |
| C16 | C07 | C14 | H7 | 77.3° | 77.9° |
| O01 | C15 | C17 | C16 | 179.8° | 180.0° |
| O01 | C15 | C17 | O02 | 0.2° | 0.0° |
| O01 | C15 | C09 | H12 | 0.2° | 0.0° |
| C15 | O01 | C20 | H16 | 180.0° | 180.0° |
| C15 | O01 | C20 | H17 | 60.0° | 60.0° |
| C15 | O01 | C20 | H18 | 60.0° | 60.0° |
| C15 | C17 | C16 | O02 | 180.0° | 180.0° |
| C15 | C17 | O02 | C21 | 178.7° | 180.0° |
| C15 | C17 | C16 | H8 | 179.8° | 180.0° |
| C17 | C15 | C09 | H12 | 179.9° | 180.0° |
| C16 | C17 | O02 | C21 | 1.3° | 0.0° |
| O02 | C17 | C16 | H8 | 0.3° | 0.0° |
| C17 | O02 | C21 | H19 | 180.0° | 180.0° |
| C17 | O02 | C21 | H20 | 60.0° | 60.0° |
| C17 | O02 | C21 | H21 | 60.0° | 60.0° |
| O02 | C21 | H19 | H20 | 120.0° | 120.0° |
| O02 | C21 | H19 | H21 | 120.0° | 120.1° |
| O02 | C21 | H20 | H21 | 120.0° | 120.1° |
| H1 | C11 | C13 | H5 | 27.5° | 53.6° |
| H2 | C11 | C13 | H5 | 145.4° | 66.5° |
| H3 | C12 | C14 | H6 | 47.8° | 68.9° |
| H3 | C12 | C14 | H7 | 166.1° | 50.9° |
| H4 | C12 | C14 | H6 | 71.7° | 51.4° |
| H4 | C12 | C14 | H7 | 46.6° | 171.2° |
| H5 | C13 | C18 | H13 | 145.6° | 175.7° |
| H5 | C13 | C18 | H14 | 28.0° | 64.4° |
| H9 | C05 | C08 | H10 | 174.1° | 175.2° |
| H9 | C05 | C08 | H11 | 55.1° | 54.6° |
| H13 | C18 | C19 | H15 | 117.3° | 65.0° |
| H14 | C18 | C19 | H15 | 125.1° | 174.9° |
| H15 | C19 | C22 | H22 | 63.4° | 180.0° |
| H15 | C19 | C22 | H23 | 176.6° | 60.0° |
| H15 | C19 | C22 | H24 | 56.6° | 60.0° |
| H15 | C19 | C23 | H25 | 62.7° | 60.0° |
| H15 | C19 | C23 | H26 | 177.4° | 180.0° |
| H15 | C19 | C23 | H27 | 57.4° | 60.0° |
| H16 | C20 | H17 | H18 | 120.0° | 120.1° |
| H19 | C21 | H20 | H21 | 120.0° | 119.9° |
| H22 | C22 | H23 | H24 | 120.0° | 119.9° |
| H25 | C23 | H26 | H27 | 120.0° | 120.0° |
