A1EOH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | N25 | sing | 1.46Å | 1.45Å | |
| C27 | N25 | sing | 1.49Å | 1.43Å | |
| C27 | C31 | sing | 1.53Å | 1.53Å | |
| N25 | C24 | sing | 1.36Å | 1.44Å | |
| C31 | O30 | sing | 1.43Å | 1.41Å | |
| C24 | O26 | doub | 1.22Å | 1.19Å | |
| C24 | C20 | sing | 1.47Å | 1.52Å | |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.31Å | 1.31Å | Aromatic |
| O30 | C29 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.31Å | Aromatic |
| C29 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | O17 | sing | 1.43Å | 1.41Å | |
| C23 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C07 | sing | 1.48Å | 1.50Å | |
| O17 | C03 | sing | 1.36Å | 1.40Å | |
| N04 | C03 | doub | 1.31Å | 1.30Å | Aromatic |
| N04 | N05 | sing | 1.40Å | 1.37Å | Aromatic |
| C07 | N05 | sing | 1.37Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.42Å | 1.42Å | Aromatic |
| N05 | C06 | sing | 1.37Å | 1.30Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.36Å | Aromatic |
| C06 | N09 | doub | 1.33Å | 1.33Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.44Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C11 | sing | 1.48Å | 1.52Å | |
| C15 | C11 | doub | 1.37Å | 1.42Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N14 | C16 | sing | 1.46Å | 1.45Å | |
| N14 | N13 | sing | 1.40Å | 1.33Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N25 | C27 | 119.9° | 122.4° |
| C28 | N25 | C24 | 119.1° | 122.4° |
| N25 | C28 | H3 | 109.5° | 109.4° |
| N25 | C28 | H4 | 109.5° | 109.5° |
| N25 | C28 | H5 | 109.5° | 109.5° |
| N25 | C27 | C31 | 108.8° | 107.1° |
| C27 | N25 | C24 | 121.0° | 115.2° |
| N25 | C27 | H16 | 109.6° | 109.9° |
| N25 | C27 | H17 | 109.6° | 109.9° |
| C27 | C31 | O30 | 106.0° | 109.6° |
| C31 | C27 | H16 | 109.6° | 110.0° |
| C31 | C27 | H17 | 109.6° | 109.9° |
| C27 | C31 | H20 | 110.3° | 109.5° |
| C27 | C31 | H21 | 110.3° | 109.5° |
| N25 | C24 | O26 | 119.7° | 118.0° |
| N25 | C24 | C20 | 122.0° | 123.9° |
| C31 | O30 | C29 | 116.8° | 113.8° |
| O30 | C31 | H20 | 110.3° | 109.4° |
| O30 | C31 | H21 | 110.3° | 109.4° |
| O26 | C24 | C20 | 118.3° | 118.0° |
| C24 | C20 | C21 | 119.3° | 118.4° |
| C24 | C20 | C19 | 121.9° | 122.9° |
| C20 | C21 | N22 | 121.6° | 121.5° |
| C21 | C20 | C19 | 118.8° | 118.6° |
| C20 | C21 | H2 | 119.2° | 119.3° |
| C21 | N22 | C23 | 121.2° | 121.5° |
| N22 | C21 | H2 | 119.2° | 119.2° |
| O30 | C29 | C18 | 107.1° | 109.0° |
| O30 | C29 | H18 | 110.1° | 109.5° |
| O30 | C29 | H19 | 110.0° | 109.6° |
| C20 | C19 | C10 | 117.7° | 118.3° |
| C20 | C19 | H14 | 121.2° | 120.8° |
| N22 | C23 | C10 | 121.1° | 121.3° |
| N22 | C23 | H15 | 119.4° | 119.3° |
| C29 | C18 | O17 | 106.8° | 109.4° |
| C29 | C18 | H12 | 110.1° | 109.5° |
| C29 | C18 | H13 | 110.1° | 109.5° |
| C18 | C29 | H18 | 110.0° | 109.5° |
| C18 | C29 | H19 | 110.1° | 109.5° |
| C19 | C10 | C23 | 119.5° | 118.7° |
| C19 | C10 | C07 | 122.8° | 123.4° |
| C10 | C19 | H14 | 121.2° | 120.8° |
| C18 | O17 | C03 | 112.9° | 117.1° |
| O17 | C18 | H12 | 110.1° | 109.5° |
| O17 | C18 | H13 | 110.1° | 109.5° |
| C23 | C10 | C07 | 117.1° | 117.9° |
| C10 | C23 | H15 | 119.5° | 119.3° |
| C10 | C07 | N05 | 127.8° | 130.0° |
| C10 | C07 | C08 | 126.4° | 123.4° |
| O17 | C03 | N04 | 117.1° | 120.2° |
| O17 | C03 | C02 | 121.3° | 119.0° |
| C03 | N04 | N05 | 120.4° | 121.4° |
| N04 | C03 | C02 | 121.7° | 120.8° |
| N04 | N05 | C07 | 127.5° | 133.5° |
| N04 | N05 | C06 | 122.7° | 119.6° |
| N05 | C07 | C08 | 105.0° | 106.6° |
| C07 | N05 | C06 | 109.8° | 106.9° |
| C07 | C08 | N09 | 107.6° | 108.6° |
| C07 | C08 | H7 | 126.2° | 125.7° |
| C03 | C02 | C01 | 117.9° | 119.2° |
| C03 | C02 | C11 | 121.8° | 120.3° |
| N05 | C06 | N09 | 109.6° | 109.0° |
| N05 | C06 | C01 | 120.6° | 119.7° |
| C08 | N09 | C06 | 107.8° | 108.9° |
| N09 | C08 | H7 | 126.2° | 125.7° |
| N09 | C06 | C01 | 129.8° | 131.3° |
| C06 | C01 | C02 | 116.8° | 119.2° |
| C06 | C01 | H6 | 121.6° | 120.4° |
| C01 | C02 | C11 | 120.2° | 120.4° |
| C02 | C01 | H6 | 121.6° | 120.4° |
| C02 | C11 | C15 | 129.1° | 126.2° |
| C02 | C11 | C12 | 126.1° | 126.2° |
| C11 | C15 | N14 | 107.6° | 107.6° |
| C15 | C11 | C12 | 104.5° | 107.5° |
| C11 | C15 | H1 | 126.2° | 126.2° |
| C15 | N14 | C16 | 125.4° | 125.9° |
| C15 | N14 | N13 | 110.3° | 108.2° |
| N14 | C15 | H1 | 126.2° | 126.3° |
| C11 | C12 | N13 | 107.1° | 108.1° |
| C11 | C12 | H8 | 126.4° | 126.0° |
| C16 | N14 | N13 | 124.3° | 125.9° |
| N14 | C16 | H9 | 109.5° | 109.5° |
| N14 | C16 | H10 | 109.5° | 109.4° |
| N14 | C16 | H11 | 109.5° | 109.5° |
| N14 | N13 | C12 | 110.5° | 108.6° |
| N13 | C12 | H8 | 126.5° | 125.9° |
| H3 | C28 | H4 | 109.5° | 109.5° |
| H3 | C28 | H5 | 109.5° | 109.5° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 110.0° |
| H18 | C29 | H19 | 109.5° | 109.6° |
| H20 | C31 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | N25 | C27 | C24 | 178.6° | 180.0° |
| C28 | N25 | C27 | C31 | 69.0° | 14.3° |
| C28 | N25 | C24 | O26 | 1.0° | 21.8° |
| C28 | N25 | C24 | C20 | 178.9° | 158.2° |
| N25 | C28 | H3 | H4 | 120.0° | 120.0° |
| N25 | C28 | H3 | H5 | 120.0° | 120.0° |
| N25 | C28 | H4 | H5 | 120.0° | 120.0° |
| C28 | N25 | C27 | H16 | 171.1° | 133.8° |
| C28 | N25 | C27 | H17 | 50.9° | 105.0° |
| N25 | C27 | C31 | H16 | 119.9° | 119.4° |
| N25 | C27 | C31 | H17 | 119.9° | 119.4° |
| N25 | C27 | C31 | O30 | 64.9° | 143.5° |
| C27 | N25 | C24 | O26 | 179.7° | 158.2° |
| C27 | N25 | C24 | C20 | 0.3° | 21.7° |
| C27 | N25 | C28 | H3 | 180.0° | 90.0° |
| C27 | N25 | C28 | H4 | 60.0° | 150.0° |
| C27 | N25 | C28 | H5 | 60.0° | 30.0° |
| N25 | C27 | H16 | H17 | 120.3° | 121.2° |
| N25 | C27 | C31 | H20 | 175.7° | 23.5° |
| N25 | C27 | C31 | H21 | 54.6° | 96.5° |
| C31 | C27 | N25 | C24 | 109.6° | 165.7° |
| C27 | C31 | O30 | H20 | 119.4° | 120.1° |
| C27 | C31 | O30 | H21 | 119.4° | 120.1° |
| C27 | C31 | O30 | C29 | 152.6° | 95.6° |
| C31 | C27 | H16 | H17 | 120.3° | 121.1° |
| C27 | C31 | H20 | H21 | 121.6° | 120.0° |
| N25 | C24 | O26 | C20 | 179.9° | 179.9° |
| N25 | C24 | C20 | C21 | 108.5° | 179.4° |
| N25 | C24 | C20 | C19 | 74.4° | 0.9° |
| C24 | N25 | C28 | H3 | 1.3° | 90.1° |
| C24 | N25 | C28 | H4 | 118.7° | 29.9° |
| C24 | N25 | C28 | H5 | 121.3° | 150.0° |
| C24 | N25 | C27 | H16 | 10.3° | 46.3° |
| C24 | N25 | C27 | H17 | 130.5° | 74.9° |
| C31 | O30 | C29 | C18 | 100.3° | 118.4° |
| O30 | C31 | C27 | H16 | 55.0° | 24.0° |
| O30 | C31 | C27 | H17 | 175.2° | 97.1° |
| C31 | O30 | C29 | H18 | 19.3° | 1.3° |
| C31 | O30 | C29 | H19 | 140.1° | 121.6° |
| O30 | C31 | H20 | H21 | 121.6° | 119.9° |
| O26 | C24 | C20 | C21 | 71.6° | 0.7° |
| O26 | C24 | C20 | C19 | 105.5° | 179.2° |
| C24 | C20 | C21 | C19 | 177.2° | 178.6° |
| C24 | C20 | C21 | N22 | 179.7° | 177.4° |
| C24 | C20 | C19 | C10 | 176.0° | 176.8° |
| C24 | C20 | C21 | H2 | 0.3° | 2.6° |
| C24 | C20 | C19 | H14 | 4.0° | 3.2° |
| C20 | C21 | N22 | H2 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 3.5° | 0.0° |
| C21 | C20 | C19 | C10 | 1.1° | 1.7° |
| C21 | C20 | C19 | H14 | 178.9° | 178.3° |
| N22 | C21 | C20 | C19 | 2.5° | 1.1° |
| C21 | N22 | C23 | C10 | 0.7° | 0.5° |
| C21 | N22 | C23 | H15 | 179.3° | 179.6° |
| O30 | C29 | C18 | H18 | 119.6° | 119.8° |
| O30 | C29 | C18 | H19 | 119.6° | 120.0° |
| O30 | C29 | C18 | O17 | 112.0° | 148.8° |
| O30 | C29 | C18 | H12 | 7.6° | 28.9° |
| O30 | C29 | C18 | H13 | 128.5° | 91.2° |
| O30 | C29 | H18 | H19 | 121.1° | 120.3° |
| C29 | O30 | C31 | H20 | 87.9° | 144.3° |
| C29 | O30 | C31 | H21 | 33.2° | 24.4° |
| C20 | C19 | C10 | H14 | 180.0° | 180.0° |
| C20 | C19 | C10 | C23 | 3.7° | 1.3° |
| C20 | C19 | C10 | C07 | 174.9° | 179.1° |
| C19 | C20 | C21 | H2 | 177.5° | 178.8° |
| N22 | C23 | C10 | C19 | 2.9° | 0.2° |
| N22 | C23 | C10 | H15 | 180.0° | 179.9° |
| N22 | C23 | C10 | C07 | 174.6° | 179.9° |
| C23 | N22 | C21 | H2 | 176.5° | 180.0° |
| C29 | C18 | O17 | H12 | 119.6° | 120.0° |
| C29 | C18 | O17 | H13 | 119.6° | 120.0° |
| C29 | C18 | O17 | C03 | 101.5° | 121.9° |
| C29 | C18 | H12 | H13 | 121.3° | 120.1° |
| C18 | C29 | H18 | H19 | 121.1° | 120.2° |
| C19 | C10 | C23 | C07 | 171.7° | 179.7° |
| C19 | C10 | C07 | N05 | 7.5° | 18.2° |
| C19 | C10 | C07 | C08 | 176.4° | 161.4° |
| C19 | C10 | C23 | H15 | 177.1° | 179.8° |
| C18 | O17 | C03 | N04 | 59.5° | 30.9° |
| C18 | O17 | C03 | C02 | 121.8° | 149.1° |
| O17 | C18 | H12 | H13 | 121.2° | 120.0° |
| O17 | C18 | C29 | H18 | 128.4° | 29.1° |
| O17 | C18 | C29 | H19 | 7.6° | 91.2° |
| C23 | C10 | C07 | N05 | 163.9° | 161.5° |
| C23 | C10 | C07 | C08 | 5.0° | 19.0° |
| C23 | C10 | C19 | H14 | 176.3° | 178.7° |
| C10 | C07 | N05 | N04 | 7.4° | 0.0° |
| C10 | C07 | N05 | C08 | 170.8° | 179.6° |
| C10 | C07 | N05 | C06 | 174.4° | 179.6° |
| C10 | C07 | C08 | N09 | 174.2° | 179.8° |
| C10 | C07 | C08 | H7 | 5.8° | 0.2° |
| C07 | C10 | C19 | H14 | 5.1° | 0.9° |
| C07 | C10 | C23 | H15 | 5.4° | 0.1° |
| O17 | C03 | N04 | C02 | 178.7° | 180.0° |
| O17 | C03 | N04 | N05 | 179.6° | 179.5° |
| O17 | C03 | C02 | C01 | 180.0° | 179.8° |
| O17 | C03 | C02 | C11 | 4.0° | 0.2° |
| C03 | O17 | C18 | H12 | 18.0° | 1.9° |
| C03 | O17 | C18 | H13 | 138.9° | 118.1° |
| C03 | N04 | N05 | C07 | 178.0° | 178.7° |
| C03 | N04 | N05 | C06 | 0.0° | 0.9° |
| N04 | C03 | C02 | C01 | 1.4° | 0.2° |
| N04 | C03 | C02 | C11 | 177.4° | 179.8° |
| N04 | N05 | C07 | C06 | 178.2° | 179.6° |
| N04 | N05 | C07 | C08 | 178.2° | 179.6° |
| N05 | N04 | C03 | C02 | 0.9° | 0.6° |
| N04 | N05 | C06 | N09 | 179.0° | 179.6° |
| N04 | N05 | C06 | C01 | 0.4° | 0.5° |
| N05 | C07 | C08 | N09 | 3.2° | 0.5° |
| C07 | N05 | C06 | N09 | 2.6° | 0.8° |
| C07 | N05 | C06 | C01 | 178.0° | 179.1° |
| N05 | C07 | C08 | H7 | 176.8° | 179.5° |
| C08 | C07 | N05 | C06 | 3.6° | 0.8° |
| C07 | C08 | N09 | H7 | 180.0° | 180.0° |
| C07 | C08 | N09 | C06 | 1.8° | 0.1° |
| C03 | C02 | C01 | C06 | 1.0° | 0.5° |
| C03 | C02 | C01 | C11 | 176.0° | 179.9° |
| C03 | C02 | C11 | C15 | 10.3° | 115.0° |
| C03 | C02 | C11 | C12 | 161.4° | 65.1° |
| C03 | C02 | C01 | H6 | 179.0° | 179.5° |
| N05 | C06 | N09 | C08 | 0.5° | 0.4° |
| N05 | C06 | N09 | C01 | 179.3° | 179.9° |
| N05 | C06 | C01 | C02 | 0.2° | 0.2° |
| N05 | C06 | C01 | H6 | 179.8° | 179.9° |
| C08 | N09 | C06 | C01 | 179.8° | 179.5° |
| N09 | C06 | C01 | C02 | 179.4° | 179.7° |
| N09 | C06 | C01 | H6 | 0.6° | 0.3° |
| C06 | N09 | C08 | H7 | 178.2° | 179.9° |
| C06 | C01 | C02 | H6 | 180.0° | 180.0° |
| C06 | C01 | C02 | C11 | 177.1° | 179.4° |
| C01 | C02 | C11 | C15 | 173.8° | 64.9° |
| C01 | C02 | C11 | C12 | 14.5° | 115.0° |
| C02 | C11 | C15 | C12 | 173.1° | 179.9° |
| C02 | C11 | C15 | N14 | 175.1° | 179.9° |
| C02 | C11 | C12 | N13 | 175.0° | 180.0° |
| C02 | C11 | C15 | H1 | 4.9° | 0.2° |
| C11 | C02 | C01 | H6 | 3.0° | 0.6° |
| C02 | C11 | C12 | H8 | 5.0° | 0.1° |
| C11 | C15 | N14 | H1 | 180.0° | 179.8° |
| C11 | C15 | N14 | C16 | 177.7° | 180.0° |
| C11 | C15 | N14 | N13 | 1.6° | 0.0° |
| C15 | C11 | C12 | N13 | 1.7° | 0.0° |
| C15 | C11 | C12 | H8 | 178.3° | 180.0° |
| N14 | C15 | C11 | C12 | 2.0° | 0.0° |
| C15 | N14 | C16 | N13 | 179.1° | 179.9° |
| C15 | N14 | N13 | C12 | 0.5° | 0.0° |
| C15 | N14 | C16 | H9 | 179.1° | 90.0° |
| C15 | N14 | C16 | H10 | 60.9° | 150.0° |
| C15 | N14 | C16 | H11 | 59.1° | 30.1° |
| C11 | C12 | N13 | N14 | 0.8° | 0.1° |
| C11 | C12 | N13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C15 | H1 | 178.0° | 179.8° |
| C16 | N14 | N13 | C12 | 178.8° | 180.0° |
| C16 | N14 | C15 | H1 | 2.4° | 0.3° |
| N14 | C16 | H9 | H10 | 120.0° | 120.0° |
| N14 | C16 | H9 | H11 | 120.0° | 120.0° |
| N14 | C16 | H10 | H11 | 120.0° | 120.0° |
| N13 | N14 | C15 | H1 | 178.4° | 179.8° |
| N14 | N13 | C12 | H8 | 179.2° | 180.0° |
| N13 | N14 | C16 | H9 | 0.0° | 90.0° |
| N13 | N14 | C16 | H10 | 120.0° | 30.0° |
| N13 | N14 | C16 | H11 | 120.0° | 150.0° |
| H3 | C28 | H4 | H5 | 120.0° | 120.0° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | C29 | H18 | 112.1° | 90.9° |
| H12 | C18 | C29 | H19 | 127.2° | 148.8° |
| H13 | C18 | C29 | H18 | 8.8° | 149.0° |
| H13 | C18 | C29 | H19 | 111.9° | 28.8° |
| H16 | C27 | C31 | H20 | 64.4° | 96.0° |
| H16 | C27 | C31 | H21 | 174.5° | 144.1° |
| H17 | C27 | C31 | H20 | 55.8° | 142.8° |
| H17 | C27 | C31 | H21 | 65.3° | 22.9° |
