A1EZ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.58Å | |
| C07 | O08 | sing | 1.43Å | 1.45Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| O08 | C09 | sing | 1.36Å | 1.42Å | |
| C18 | F22 | sing | 1.35Å | 1.40Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.59Å | |
| C09 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| N29 | C25 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| O23 | C15 | sing | 1.43Å | 1.44Å | |
| O23 | C24 | sing | 1.43Å | 1.45Å | |
| C15 | C14 | sing | 1.51Å | 1.60Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.59Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| O28 | C26 | doub | 1.21Å | 1.26Å | |
| C26 | O27 | sing | 1.34Å | 1.27Å | |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| N29 | H20 | sing | 1.01Å | 1.00Å | |
| N29 | H21 | sing | 1.01Å | 1.00Å | |
| O27 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.2° | 120.0° |
| C02 | C01 | C06 | 119.4° | 119.9° |
| C02 | C01 | H9 | 120.3° | 120.0° |
| C01 | C02 | H10 | 119.9° | 119.9° |
| C02 | C03 | C04 | 121.2° | 120.0° |
| C03 | C02 | H10 | 119.9° | 120.0° |
| C02 | C03 | H11 | 119.4° | 119.9° |
| C01 | C06 | C05 | 120.0° | 120.0° |
| C06 | C01 | H9 | 120.3° | 120.0° |
| C01 | C06 | H13 | 120.0° | 119.9° |
| C03 | C04 | C05 | 117.8° | 120.0° |
| C03 | C04 | C07 | 120.6° | 120.0° |
| C04 | C03 | H11 | 119.4° | 120.1° |
| C06 | C05 | C04 | 121.4° | 120.0° |
| C06 | C05 | H12 | 119.3° | 120.0° |
| C05 | C06 | H13 | 120.0° | 120.0° |
| C05 | C04 | C07 | 121.6° | 120.0° |
| C04 | C05 | H12 | 119.3° | 120.0° |
| C04 | C07 | O08 | 114.4° | 109.5° |
| C04 | C07 | H14 | 108.2° | 109.5° |
| C04 | C07 | H15 | 108.2° | 109.4° |
| C07 | O08 | C09 | 120.1° | 117.0° |
| O08 | C07 | H14 | 108.2° | 109.5° |
| O08 | C07 | H15 | 108.2° | 109.5° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C20 | C19 | C18 | 116.6° | 120.0° |
| C19 | C20 | H5 | 119.5° | 120.0° |
| C20 | C19 | H18 | 121.7° | 120.0° |
| C20 | C21 | C16 | 120.5° | 120.1° |
| C21 | C20 | H5 | 119.5° | 120.0° |
| C20 | C21 | H6 | 119.7° | 120.0° |
| C19 | C18 | F22 | 117.8° | 120.0° |
| C19 | C18 | C17 | 124.2° | 119.9° |
| C18 | C19 | H18 | 121.7° | 120.0° |
| C21 | C16 | C17 | 118.5° | 120.0° |
| C21 | C16 | C15 | 120.3° | 120.0° |
| C16 | C21 | H6 | 119.7° | 119.9° |
| O08 | C09 | C10 | 120.8° | 120.0° |
| O08 | C09 | C14 | 119.4° | 120.1° |
| F22 | C18 | C17 | 118.0° | 120.1° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| C18 | C17 | H4 | 120.5° | 120.0° |
| C17 | C16 | C15 | 121.2° | 120.0° |
| C16 | C17 | H4 | 120.5° | 120.0° |
| C16 | C15 | O23 | 109.1° | 109.5° |
| C16 | C15 | C14 | 111.3° | 109.5° |
| C16 | C15 | H3 | 108.0° | 109.5° |
| C10 | C09 | C14 | 119.9° | 119.9° |
| C09 | C10 | C11 | 121.4° | 119.9° |
| C09 | C10 | H1 | 119.3° | 120.0° |
| C09 | C14 | C15 | 123.0° | 120.0° |
| C09 | C14 | C13 | 117.3° | 120.0° |
| N29 | C25 | C24 | 110.5° | 109.4° |
| N29 | C25 | C26 | 109.5° | 109.5° |
| N29 | C25 | H19 | 109.7° | 109.4° |
| C25 | N29 | H20 | 109.5° | 110.9° |
| C25 | N29 | H21 | 109.5° | 111.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H1 | 119.3° | 120.0° |
| C10 | C11 | H16 | 120.0° | 119.9° |
| C15 | O23 | C24 | 118.1° | 114.0° |
| O23 | C15 | C14 | 110.4° | 109.5° |
| O23 | C15 | H3 | 110.0° | 109.5° |
| O23 | C24 | C25 | 112.4° | 109.5° |
| O23 | C24 | H7 | 108.7° | 109.5° |
| O23 | C24 | H8 | 108.7° | 109.5° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | H3 | 107.9° | 109.5° |
| C24 | C25 | C26 | 110.3° | 109.5° |
| C25 | C24 | H7 | 108.8° | 109.5° |
| C25 | C24 | H8 | 108.7° | 109.4° |
| C24 | C25 | H19 | 108.6° | 109.5° |
| C14 | C13 | C12 | 122.6° | 120.0° |
| C14 | C13 | H2 | 118.7° | 120.0° |
| C25 | C26 | O28 | 118.5° | 120.0° |
| C25 | C26 | O27 | 118.7° | 119.9° |
| C26 | C25 | H19 | 108.2° | 109.5° |
| C11 | C12 | C13 | 119.0° | 120.2° |
| C12 | C11 | H16 | 120.0° | 120.0° |
| C11 | C12 | H17 | 120.5° | 119.9° |
| O28 | C26 | O27 | 122.8° | 120.0° |
| C26 | O27 | H23 | 109.5° | 116.9° |
| C12 | C13 | H2 | 118.7° | 120.0° |
| C13 | C12 | H17 | 120.5° | 119.9° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.4° |
| H20 | N29 | H21 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H10 | 180.0° | 179.9° |
| C02 | C01 | C06 | H9 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H11 | 179.9° | 180.0° |
| C02 | C01 | C06 | H13 | 179.9° | 179.7° |
| C03 | C02 | C01 | C06 | 0.0° | 0.0° |
| C02 | C03 | C04 | H11 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | C07 | 179.8° | 179.9° |
| C03 | C02 | C01 | H9 | 180.0° | 179.7° |
| C01 | C06 | C05 | H13 | 180.0° | 179.6° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C01 | C02 | H10 | 180.0° | 179.9° |
| C01 | C06 | C05 | H12 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C04 | C05 | C07 | 179.5° | 179.9° |
| C03 | C04 | C07 | O08 | 105.9° | 90.0° |
| C04 | C03 | C02 | H10 | 179.9° | 179.9° |
| C03 | C04 | C05 | H12 | 179.8° | 180.0° |
| C03 | C04 | C07 | H14 | 14.8° | 150.0° |
| C03 | C04 | C07 | H15 | 133.4° | 30.1° |
| C06 | C05 | C04 | H12 | 180.0° | 180.0° |
| C06 | C05 | C04 | C07 | 179.8° | 180.0° |
| C05 | C06 | C01 | H9 | 179.9° | 179.7° |
| C05 | C04 | C07 | O08 | 73.7° | 90.0° |
| C05 | C04 | C03 | H11 | 179.8° | 180.0° |
| C04 | C05 | C06 | H13 | 179.9° | 179.7° |
| C05 | C04 | C07 | H14 | 165.6° | 30.1° |
| C05 | C04 | C07 | H15 | 47.1° | 150.0° |
| C04 | C07 | O08 | H14 | 120.7° | 120.1° |
| C04 | C07 | O08 | H15 | 120.7° | 120.0° |
| C04 | C07 | O08 | C09 | 80.2° | 180.0° |
| C07 | C04 | C03 | H11 | 0.2° | 0.1° |
| C07 | C04 | C05 | H12 | 0.3° | 0.0° |
| C04 | C07 | H14 | H15 | 117.7° | 119.9° |
| C07 | O08 | C09 | C10 | 33.2° | 0.0° |
| C07 | O08 | C09 | C14 | 146.7° | 180.0° |
| O08 | C07 | H14 | H15 | 117.8° | 120.0° |
| C19 | C20 | C21 | H5 | 180.0° | 179.7° |
| C20 | C19 | C18 | H18 | 180.0° | 179.6° |
| C19 | C20 | C21 | C16 | 0.1° | 0.3° |
| C20 | C19 | C18 | F22 | 179.8° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H6 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.3° |
| C20 | C21 | C16 | H6 | 180.0° | 179.6° |
| C20 | C21 | C16 | C17 | 0.2° | 0.0° |
| C20 | C21 | C16 | C15 | 179.7° | 180.0° |
| C21 | C20 | C19 | H18 | 179.7° | 180.0° |
| C19 | C18 | F22 | C17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C18 | C19 | C20 | H5 | 179.8° | 180.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.3° |
| C21 | C16 | C17 | C15 | 179.5° | 180.0° |
| C21 | C16 | C15 | O23 | 64.6° | 145.0° |
| C21 | C16 | C15 | C14 | 57.5° | 95.0° |
| C21 | C16 | C15 | H3 | 175.8° | 25.1° |
| C21 | C16 | C17 | H4 | 179.7° | 180.0° |
| C16 | C21 | C20 | H5 | 179.9° | 180.0° |
| O08 | C09 | C10 | C14 | 179.9° | 180.0° |
| O08 | C09 | C10 | C11 | 179.9° | 180.0° |
| O08 | C09 | C14 | C15 | 0.2° | 0.0° |
| O08 | C09 | C14 | C13 | 179.7° | 179.4° |
| O08 | C09 | C10 | H1 | 0.1° | 0.2° |
| C09 | O08 | C07 | H14 | 159.1° | 60.0° |
| C09 | O08 | C07 | H15 | 40.5° | 60.0° |
| F22 | C18 | C17 | C16 | 179.9° | 179.7° |
| F22 | C18 | C17 | H4 | 0.1° | 0.0° |
| F22 | C18 | C19 | H18 | 0.2° | 0.4° |
| C18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 179.8° | 179.7° |
| C17 | C18 | C19 | H18 | 179.8° | 179.7° |
| C17 | C16 | C15 | O23 | 115.9° | 35.0° |
| C17 | C16 | C15 | C14 | 122.0° | 85.0° |
| C17 | C16 | C15 | H3 | 3.7° | 155.0° |
| C17 | C16 | C21 | H6 | 179.8° | 179.7° |
| C16 | C15 | C14 | C09 | 85.6° | 85.0° |
| C16 | C15 | O23 | C14 | 122.7° | 120.0° |
| C16 | C15 | O23 | H3 | 118.3° | 120.0° |
| C16 | C15 | O23 | C24 | 172.4° | 90.0° |
| C16 | C15 | C14 | H3 | 118.3° | 120.0° |
| C16 | C15 | C14 | C13 | 93.9° | 95.6° |
| C15 | C16 | C17 | H4 | 0.2° | 0.0° |
| C15 | C16 | C21 | H6 | 0.3° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C14 | C15 | 179.7° | 180.0° |
| C10 | C09 | C14 | C13 | 0.2° | 0.6° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C09 | C10 | C11 | H16 | 179.9° | 179.7° |
| C14 | C09 | C10 | C11 | 0.0° | 0.1° |
| C09 | C14 | C15 | O23 | 35.8° | 155.0° |
| C09 | C14 | C15 | C13 | 179.5° | 179.4° |
| C09 | C14 | C13 | C12 | 0.3° | 0.9° |
| C14 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C14 | C13 | H2 | 179.7° | 179.8° |
| C09 | C14 | C15 | H3 | 156.0° | 35.0° |
| N29 | C25 | C24 | O23 | 64.5° | 65.0° |
| N29 | C25 | C24 | C26 | 121.2° | 120.0° |
| N29 | C25 | C24 | H19 | 120.4° | 119.9° |
| N29 | C25 | C26 | H19 | 119.6° | 120.0° |
| N29 | C25 | C26 | O28 | 12.9° | 20.0° |
| N29 | C25 | C26 | O27 | 167.1° | 160.0° |
| N29 | C25 | C24 | H7 | 56.0° | 55.0° |
| N29 | C25 | C24 | H8 | 175.1° | 175.0° |
| C25 | N29 | H20 | H21 | 120.0° | 123.9° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H17 | 180.0° | 179.4° |
| O23 | C15 | C14 | H3 | 120.3° | 120.0° |
| C15 | O23 | C24 | C25 | 117.8° | 179.9° |
| O23 | C15 | C14 | C13 | 144.7° | 24.4° |
| C15 | O23 | C24 | H7 | 121.7° | 60.0° |
| C15 | O23 | C24 | H8 | 2.6° | 60.0° |
| C24 | O23 | C15 | C14 | 64.9° | 150.0° |
| O23 | C24 | C25 | H7 | 120.4° | 120.0° |
| O23 | C24 | C25 | H8 | 120.4° | 120.0° |
| O23 | C24 | C25 | C26 | 56.7° | 175.0° |
| C24 | O23 | C15 | H3 | 54.1° | 30.0° |
| O23 | C24 | H7 | H8 | 118.7° | 120.0° |
| O23 | C24 | C25 | H19 | 175.1° | 54.9° |
| C15 | C14 | C13 | C12 | 179.8° | 179.7° |
| C15 | C14 | C13 | H2 | 0.2° | 0.4° |
| C24 | C25 | C26 | H19 | 118.6° | 120.1° |
| C24 | C25 | C26 | O28 | 134.6° | 100.0° |
| C24 | C25 | C26 | O27 | 45.3° | 80.0° |
| C25 | C24 | H7 | H8 | 118.7° | 119.9° |
| C24 | C25 | N29 | H20 | 180.0° | 176.1° |
| C24 | C25 | N29 | H21 | 60.0° | 60.1° |
| C14 | C13 | C12 | C11 | 0.2° | 0.7° |
| C14 | C13 | C12 | H2 | 180.0° | 179.3° |
| C13 | C14 | C15 | H3 | 24.5° | 144.4° |
| C14 | C13 | C12 | H17 | 179.8° | 180.0° |
| C25 | C26 | O28 | O27 | 180.0° | 180.0° |
| C26 | C25 | C24 | H7 | 177.2° | 64.9° |
| C26 | C25 | C24 | H8 | 63.7° | 55.0° |
| C26 | C25 | N29 | H20 | 58.3° | 63.9° |
| C26 | C25 | N29 | H21 | 61.7° | 59.9° |
| C25 | C26 | O27 | H23 | 180.0° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.3° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 179.8° | 180.0° |
| O28 | C26 | C25 | H19 | 106.7° | 140.0° |
| O28 | C26 | O27 | H23 | 0.0° | 0.0° |
| O27 | C26 | C25 | H19 | 73.3° | 40.0° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| H1 | C10 | C11 | H16 | 0.1° | 0.0° |
| H2 | C13 | C12 | H17 | 0.2° | 0.7° |
| H5 | C20 | C21 | H6 | 0.1° | 0.4° |
| H5 | C20 | C19 | H18 | 0.2° | 0.4° |
| H7 | C24 | C25 | H19 | 64.4° | 175.0° |
| H8 | C24 | C25 | H19 | 54.7° | 65.0° |
| H9 | C01 | C02 | H10 | 0.0° | 0.4° |
| H9 | C01 | C06 | H13 | 0.0° | 0.0° |
| H10 | C02 | C03 | H11 | 0.1° | 0.1° |
| H12 | C05 | C06 | H13 | 0.0° | 0.3° |
| H16 | C11 | C12 | H17 | 0.0° | 0.7° |
| H19 | C25 | N29 | H20 | 60.3° | 56.1° |
| H19 | C25 | N29 | H21 | 179.7° | 179.9° |
