A1EXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O11 | sing | 1.43Å | 1.40Å | |
| O11 | C10 | sing | 1.36Å | 1.40Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C09 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| F08 | C05 | sing | 1.40Å | 1.36Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| C17 | N16 | sing | 1.47Å | 1.45Å | |
| F07 | C05 | sing | 1.40Å | 1.37Å | |
| C32 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | F06 | sing | 1.40Å | 1.36Å | |
| N16 | C18 | sing | 1.47Å | 1.45Å | |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C30 | C29 | sing | 1.51Å | 1.48Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C29 | C20 | doub | 1.38Å | 1.40Å | |
| C29 | N28 | sing | 1.32Å | 1.31Å | |
| C20 | C21 | sing | 1.40Å | 1.37Å | |
| N28 | C27 | doub | 1.33Å | 1.36Å | |
| C21 | O31 | doub | 1.22Å | 1.19Å | |
| C21 | N22 | sing | 1.35Å | 1.37Å | |
| C27 | N22 | sing | 1.37Å | 1.29Å | |
| C27 | C26 | sing | 1.41Å | 1.43Å | |
| N22 | C23 | sing | 1.36Å | 1.36Å | |
| C26 | C25 | doub | 1.36Å | 1.39Å | |
| C23 | C24 | doub | 1.35Å | 1.38Å | |
| C25 | C24 | sing | 1.40Å | 1.40Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O11 | C10 | 113.8° | 117.0° |
| O11 | C12 | H13 | 109.5° | 109.5° |
| O11 | C12 | H14 | 109.4° | 109.4° |
| O11 | C12 | H15 | 109.5° | 109.5° |
| O11 | C10 | C09 | 120.8° | 120.0° |
| O11 | C10 | C13 | 119.4° | 120.0° |
| C09 | C10 | C13 | 119.8° | 120.0° |
| C10 | C09 | C04 | 119.7° | 120.1° |
| C10 | C09 | H12 | 120.2° | 120.0° |
| C10 | C13 | C14 | 119.8° | 120.0° |
| C10 | C13 | C32 | 120.6° | 120.0° |
| C13 | C14 | C15 | 110.4° | 109.4° |
| C14 | C13 | C32 | 119.6° | 120.0° |
| C13 | C14 | H16 | 109.2° | 109.5° |
| C13 | C14 | H17 | 109.2° | 109.5° |
| C14 | C15 | N16 | 111.4° | 109.5° |
| C14 | C15 | H1 | 109.0° | 109.5° |
| C14 | C15 | H2 | 109.0° | 109.5° |
| C15 | C14 | H16 | 109.2° | 109.5° |
| C15 | C14 | H17 | 109.2° | 109.4° |
| C09 | C04 | C05 | 120.4° | 120.0° |
| C09 | C04 | C03 | 120.2° | 119.9° |
| C04 | C09 | H12 | 120.2° | 119.9° |
| C13 | C32 | C03 | 119.6° | 120.0° |
| C13 | C32 | H27 | 120.2° | 120.0° |
| F08 | C05 | C04 | 109.8° | 109.5° |
| F08 | C05 | F07 | 109.4° | 109.5° |
| F08 | C05 | F06 | 110.0° | 109.5° |
| C05 | C04 | C03 | 119.4° | 120.0° |
| C04 | C05 | F07 | 108.4° | 109.5° |
| C04 | C05 | F06 | 109.7° | 109.5° |
| C04 | C03 | C32 | 120.1° | 120.0° |
| C04 | C03 | O02 | 120.4° | 119.9° |
| C15 | N16 | C17 | 105.3° | 111.0° |
| C15 | N16 | C18 | 104.2° | 111.0° |
| N16 | C15 | H1 | 109.0° | 109.5° |
| N16 | C15 | H2 | 109.0° | 109.5° |
| C17 | N16 | C18 | 107.7° | 111.0° |
| N16 | C17 | H3 | 109.5° | 109.4° |
| N16 | C17 | H4 | 109.5° | 109.4° |
| N16 | C17 | H5 | 109.5° | 109.5° |
| F07 | C05 | F06 | 109.4° | 109.4° |
| C32 | C03 | O02 | 119.5° | 120.1° |
| C03 | C32 | H27 | 120.2° | 120.0° |
| N16 | C18 | C19 | 114.0° | 109.5° |
| N16 | C18 | H18 | 108.3° | 109.5° |
| N16 | C18 | H19 | 108.3° | 109.4° |
| C03 | O02 | C01 | 112.6° | 116.9° |
| C30 | C29 | C20 | 119.7° | 120.0° |
| C30 | C29 | N28 | 119.7° | 120.0° |
| C29 | C30 | H24 | 109.5° | 109.5° |
| C29 | C30 | H25 | 109.4° | 109.4° |
| C29 | C30 | H26 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C01 | H10 | 109.5° | 109.5° |
| O02 | C01 | H11 | 109.4° | 109.4° |
| C18 | C19 | C20 | 114.1° | 109.4° |
| C19 | C18 | H18 | 108.3° | 109.5° |
| C19 | C18 | H19 | 108.3° | 109.5° |
| C18 | C19 | H20 | 108.3° | 109.5° |
| C18 | C19 | H21 | 108.3° | 109.5° |
| C19 | C20 | C29 | 119.3° | 120.5° |
| C19 | C20 | C21 | 121.1° | 120.5° |
| C20 | C19 | H20 | 108.3° | 109.4° |
| C20 | C19 | H21 | 108.3° | 109.5° |
| C20 | C29 | N28 | 119.3° | 120.0° |
| C29 | C20 | C21 | 119.7° | 118.9° |
| C29 | N28 | C27 | 119.9° | 121.4° |
| C20 | C21 | O31 | 121.1° | 120.5° |
| C20 | C21 | N22 | 117.1° | 118.9° |
| N28 | C27 | N22 | 121.6° | 120.8° |
| N28 | C27 | C26 | 116.3° | 119.6° |
| O31 | C21 | N22 | 121.8° | 120.5° |
| C21 | N22 | C27 | 122.0° | 119.9° |
| C21 | N22 | C23 | 116.5° | 119.7° |
| N22 | C27 | C26 | 122.1° | 119.6° |
| C27 | N22 | C23 | 121.5° | 120.5° |
| C27 | C26 | C25 | 117.1° | 119.5° |
| C27 | C26 | H8 | 121.5° | 120.3° |
| N22 | C23 | C24 | 120.3° | 120.8° |
| N22 | C23 | H22 | 119.9° | 119.6° |
| C26 | C25 | C24 | 119.8° | 119.6° |
| C25 | C26 | H8 | 121.4° | 120.3° |
| C26 | C25 | H23 | 120.1° | 120.3° |
| C23 | C24 | C25 | 119.2° | 120.1° |
| C23 | C24 | H7 | 120.4° | 120.0° |
| C24 | C23 | H22 | 119.8° | 119.6° |
| C25 | C24 | H7 | 120.4° | 119.9° |
| C24 | C25 | H23 | 120.1° | 120.2° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.4° | 109.6° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.4° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H24 | C30 | H25 | 109.5° | 109.5° |
| H24 | C30 | H26 | 109.5° | 109.5° |
| H25 | C30 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O11 | C10 | C09 | 8.7° | 0.0° |
| C12 | O11 | C10 | C13 | 171.3° | 179.7° |
| O11 | C12 | H13 | H14 | 120.0° | 120.0° |
| O11 | C12 | H13 | H15 | 120.0° | 120.0° |
| O11 | C12 | H14 | H15 | 120.0° | 120.0° |
| O11 | C10 | C09 | C13 | 180.0° | 179.8° |
| O11 | C10 | C13 | C14 | 0.1° | 0.3° |
| O11 | C10 | C09 | C04 | 179.9° | 179.7° |
| O11 | C10 | C13 | C32 | 179.7° | 179.8° |
| O11 | C10 | C09 | H12 | 0.1° | 0.2° |
| C10 | O11 | C12 | H13 | 180.0° | 60.0° |
| C10 | O11 | C12 | H14 | 60.0° | 60.0° |
| C10 | O11 | C12 | H15 | 60.0° | 180.0° |
| C09 | C10 | C13 | C14 | 179.9° | 179.9° |
| C10 | C09 | C04 | H12 | 180.0° | 179.9° |
| C09 | C10 | C13 | C32 | 0.3° | 0.0° |
| C10 | C09 | C04 | C05 | 179.8° | 179.9° |
| C10 | C09 | C04 | C03 | 0.2° | 0.1° |
| C10 | C13 | C14 | C32 | 179.8° | 180.0° |
| C10 | C13 | C14 | C15 | 127.9° | 85.0° |
| C13 | C10 | C09 | C04 | 0.1° | 0.1° |
| C10 | C13 | C32 | C03 | 0.6° | 0.1° |
| C13 | C10 | C09 | H12 | 179.9° | 180.0° |
| C10 | C13 | C14 | H16 | 7.8° | 155.0° |
| C10 | C13 | C14 | H17 | 112.0° | 35.0° |
| C10 | C13 | C32 | H27 | 179.5° | 180.0° |
| C13 | C14 | C15 | H16 | 120.1° | 120.0° |
| C13 | C14 | C15 | H17 | 120.2° | 120.0° |
| C13 | C14 | C15 | N16 | 113.2° | 180.0° |
| C14 | C13 | C32 | C03 | 179.6° | 179.9° |
| C13 | C14 | C15 | H1 | 7.0° | 60.0° |
| C13 | C14 | C15 | H2 | 126.5° | 60.0° |
| C13 | C14 | H16 | H17 | 119.6° | 120.1° |
| C14 | C13 | C32 | H27 | 0.4° | 0.0° |
| C15 | C14 | C13 | C32 | 52.0° | 95.0° |
| C14 | C15 | N16 | H1 | 120.3° | 120.0° |
| C14 | C15 | N16 | H2 | 120.3° | 120.0° |
| C14 | C15 | N16 | C17 | 110.4° | 66.1° |
| C14 | C15 | N16 | C18 | 136.4° | 170.0° |
| C14 | C15 | H1 | H2 | 119.1° | 120.0° |
| C15 | C14 | H16 | H17 | 119.6° | 120.0° |
| C09 | C04 | C05 | F08 | 0.4° | 120.0° |
| C09 | C04 | C05 | C03 | 179.6° | 180.0° |
| C09 | C04 | C05 | F07 | 119.0° | 120.0° |
| C09 | C04 | C03 | C32 | 0.4° | 0.1° |
| C09 | C04 | C05 | F06 | 121.5° | 0.1° |
| C09 | C04 | C03 | O02 | 179.9° | 180.0° |
| C13 | C32 | C03 | C04 | 0.6° | 0.1° |
| C13 | C32 | C03 | H27 | 180.0° | 179.9° |
| C13 | C32 | C03 | O02 | 179.9° | 180.0° |
| C32 | C13 | C14 | H16 | 172.1° | 25.0° |
| C32 | C13 | C14 | H17 | 68.2° | 145.0° |
| F08 | C05 | C04 | F07 | 119.5° | 120.0° |
| F08 | C05 | C04 | F06 | 121.0° | 120.1° |
| F08 | C05 | C04 | C03 | 180.0° | 60.0° |
| F08 | C05 | F07 | F06 | 120.6° | 120.0° |
| C04 | C05 | F07 | F06 | 119.6° | 120.0° |
| C05 | C04 | C03 | C32 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 0.5° | 0.0° |
| C05 | C04 | C09 | H12 | 0.2° | 0.0° |
| C03 | C04 | C05 | F07 | 60.6° | 60.0° |
| C04 | C03 | C32 | O02 | 179.5° | 179.9° |
| C03 | C04 | C05 | F06 | 58.9° | 179.9° |
| C04 | C03 | O02 | C01 | 133.4° | 180.0° |
| C03 | C04 | C09 | H12 | 179.8° | 180.0° |
| C04 | C03 | C32 | H27 | 179.4° | 180.0° |
| C15 | N16 | C17 | C18 | 110.8° | 123.9° |
| C15 | N16 | C18 | C19 | 149.2° | 170.0° |
| N16 | C15 | H1 | H2 | 119.2° | 120.0° |
| C15 | N16 | C17 | H3 | 180.0° | 60.1° |
| C15 | N16 | C17 | H4 | 60.0° | 180.0° |
| C15 | N16 | C17 | H5 | 60.0° | 60.0° |
| N16 | C15 | C14 | H16 | 126.7° | 60.0° |
| N16 | C15 | C14 | H17 | 6.9° | 60.0° |
| C15 | N16 | C18 | H18 | 28.5° | 70.0° |
| C15 | N16 | C18 | H19 | 90.1° | 50.0° |
| C17 | N16 | C18 | C19 | 99.3° | 66.1° |
| C17 | N16 | C15 | H1 | 129.4° | 173.9° |
| C17 | N16 | C15 | H2 | 9.9° | 53.9° |
| N16 | C17 | H3 | H4 | 120.0° | 119.9° |
| N16 | C17 | H3 | H5 | 120.0° | 120.0° |
| N16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | N16 | C18 | H18 | 140.0° | 54.0° |
| C17 | N16 | C18 | H19 | 21.4° | 173.9° |
| C32 | C03 | O02 | C01 | 46.1° | 0.1° |
| N16 | C18 | C19 | H18 | 120.7° | 120.0° |
| N16 | C18 | C19 | H19 | 120.7° | 119.9° |
| N16 | C18 | C19 | C20 | 125.8° | 180.0° |
| C18 | N16 | C15 | H1 | 16.1° | 50.0° |
| C18 | N16 | C15 | H2 | 103.4° | 70.0° |
| C18 | N16 | C17 | H3 | 69.2° | 176.0° |
| C18 | N16 | C17 | H4 | 50.8° | 56.1° |
| C18 | N16 | C17 | H5 | 170.8° | 63.9° |
| N16 | C18 | H18 | H19 | 117.9° | 119.9° |
| N16 | C18 | C19 | H20 | 5.1° | 60.0° |
| N16 | C18 | C19 | H21 | 113.6° | 60.1° |
| C03 | O02 | C01 | H9 | 180.0° | 60.0° |
| C03 | O02 | C01 | H10 | 60.0° | 60.0° |
| C03 | O02 | C01 | H11 | 60.0° | 180.0° |
| O02 | C03 | C32 | H27 | 0.1° | 0.1° |
| C30 | C29 | C20 | C19 | 7.7° | 0.2° |
| C30 | C29 | C20 | N28 | 166.8° | 180.0° |
| C30 | C29 | C20 | C21 | 174.2° | 180.0° |
| C30 | C29 | N28 | C27 | 174.3° | 179.5° |
| C29 | C30 | H24 | H25 | 120.0° | 120.0° |
| C29 | C30 | H24 | H26 | 120.0° | 120.0° |
| C29 | C30 | H25 | H26 | 120.0° | 119.9° |
| O02 | C01 | H9 | H10 | 120.0° | 120.0° |
| O02 | C01 | H9 | H11 | 120.0° | 120.0° |
| O02 | C01 | H10 | H11 | 119.9° | 119.9° |
| C18 | C19 | C20 | H20 | 120.7° | 120.0° |
| C18 | C19 | C20 | H21 | 120.7° | 120.0° |
| C18 | C19 | C20 | C29 | 89.2° | 95.3° |
| C18 | C19 | C20 | C21 | 88.9° | 85.0° |
| C19 | C18 | H18 | H19 | 117.9° | 120.1° |
| C18 | C19 | H20 | H21 | 117.9° | 120.1° |
| C19 | C20 | C29 | C21 | 178.1° | 179.7° |
| C19 | C20 | C29 | N28 | 174.5° | 179.7° |
| C19 | C20 | C21 | O31 | 1.5° | 0.0° |
| C19 | C20 | C21 | N22 | 178.4° | 180.0° |
| C20 | C19 | C18 | H18 | 113.6° | 60.0° |
| C20 | C19 | C18 | H19 | 5.1° | 60.0° |
| C20 | C19 | H20 | H21 | 117.9° | 120.0° |
| C20 | C29 | N28 | C27 | 7.5° | 0.6° |
| C29 | C20 | C21 | O31 | 176.5° | 179.7° |
| C29 | C20 | C21 | N22 | 3.6° | 0.3° |
| C29 | C20 | C19 | H20 | 31.5° | 144.7° |
| C29 | C20 | C19 | H21 | 150.2° | 24.7° |
| C20 | C29 | C30 | H24 | 166.7° | 90.0° |
| C20 | C29 | C30 | H25 | 73.3° | 149.9° |
| C20 | C29 | C30 | H26 | 46.7° | 30.1° |
| N28 | C29 | C20 | C21 | 7.4° | 0.0° |
| C29 | N28 | C27 | N22 | 3.9° | 0.8° |
| C29 | N28 | C27 | C26 | 176.1° | 179.7° |
| N28 | C29 | C30 | H24 | 0.0° | 90.0° |
| N28 | C29 | C30 | H25 | 120.0° | 30.1° |
| N28 | C29 | C30 | H26 | 120.0° | 150.0° |
| C20 | C21 | O31 | N22 | 179.9° | 180.0° |
| C20 | C21 | N22 | C27 | 0.0° | 0.1° |
| C20 | C21 | N22 | C23 | 179.9° | 180.0° |
| C21 | C20 | C19 | H20 | 150.4° | 35.0° |
| C21 | C20 | C19 | H21 | 31.8° | 155.0° |
| N28 | C27 | N22 | C21 | 0.0° | 0.5° |
| N28 | C27 | N22 | C26 | 180.0° | 179.5° |
| N28 | C27 | N22 | C23 | 180.0° | 179.4° |
| N28 | C27 | C26 | C25 | 179.7° | 179.4° |
| N28 | C27 | C26 | H8 | 0.2° | 0.5° |
| O31 | C21 | N22 | C27 | 179.9° | 180.0° |
| O31 | C21 | N22 | C23 | 0.2° | 0.0° |
| C21 | N22 | C27 | C23 | 179.9° | 179.9° |
| C21 | N22 | C27 | C26 | 180.0° | 180.0° |
| C21 | N22 | C23 | C24 | 179.9° | 180.0° |
| C21 | N22 | C23 | H22 | 0.1° | 0.0° |
| N22 | C27 | C26 | C25 | 0.3° | 0.0° |
| C27 | N22 | C23 | C24 | 0.1° | 0.0° |
| N22 | C27 | C26 | H8 | 179.8° | 180.0° |
| C27 | N22 | C23 | H22 | 179.8° | 180.0° |
| C26 | C27 | N22 | C23 | 0.0° | 0.0° |
| C27 | C26 | C25 | H8 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.5° | 0.0° |
| C27 | C26 | C25 | H23 | 179.5° | 180.0° |
| N22 | C23 | C24 | H22 | 180.0° | 180.0° |
| N22 | C23 | C24 | C25 | 0.1° | 0.0° |
| N22 | C23 | C24 | H7 | 179.9° | 179.9° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C26 | C25 | C24 | H23 | 180.0° | 180.0° |
| C26 | C25 | C24 | H7 | 179.6° | 179.9° |
| C23 | C24 | C25 | H7 | 180.0° | 179.9° |
| C23 | C24 | C25 | H23 | 179.6° | 180.0° |
| C24 | C25 | C26 | H8 | 179.5° | 180.0° |
| C25 | C24 | C23 | H22 | 179.9° | 180.0° |
| H1 | C15 | C14 | H16 | 113.1° | 180.0° |
| H1 | C15 | C14 | H17 | 127.2° | 60.0° |
| H2 | C15 | C14 | H16 | 6.4° | 60.0° |
| H2 | C15 | C14 | H17 | 113.4° | 180.0° |
| H3 | C17 | H4 | H5 | 120.0° | 120.1° |
| H7 | C24 | C23 | H22 | 0.1° | 0.1° |
| H7 | C24 | C25 | H23 | 0.4° | 0.0° |
| H8 | C26 | C25 | H23 | 0.5° | 0.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.1° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
| H18 | C18 | C19 | H20 | 125.7° | 180.0° |
| H18 | C18 | C19 | H21 | 7.1° | 60.0° |
| H19 | C18 | C19 | H20 | 115.6° | 59.9° |
| H19 | C18 | C19 | H21 | 125.7° | 180.0° |
| H24 | C30 | H25 | H26 | 120.0° | 120.0° |
