A1EP9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| O22 | C02 | sing | 1.34Å | 1.27Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.55Å | |
| C03 | C15 | sing | 1.53Å | 1.54Å | |
| C03 | C04 | sing | 1.51Å | 1.54Å | |
| C03 | C07 | sing | 1.53Å | 1.54Å | |
| O05 | C04 | doub | 1.21Å | 1.27Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C15 | C07 | sing | 1.53Å | 1.53Å | |
| C14 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | O06 | sing | 1.34Å | 1.26Å | |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O06 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O22 | 120.9° | 120.0° |
| O01 | C02 | C03 | 119.8° | 120.0° |
| O22 | C02 | C03 | 119.3° | 120.0° |
| C02 | O22 | H2 | 109.5° | 117.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C20 | C19 | C18 | 119.8° | 120.0° |
| C19 | C20 | H201 | 119.9° | 120.0° |
| C20 | C19 | H191 | 120.1° | 120.0° |
| C20 | C21 | C16 | 120.0° | 120.0° |
| C21 | C20 | H201 | 120.0° | 120.0° |
| C20 | C21 | H211 | 120.0° | 120.0° |
| C02 | C03 | C15 | 115.8° | 117.5° |
| C02 | C03 | C04 | 118.6° | 115.6° |
| C02 | C03 | C07 | 115.9° | 117.5° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | H191 | 120.1° | 120.0° |
| C21 | C16 | C17 | 120.1° | 120.0° |
| C21 | C16 | C15 | 119.4° | 120.0° |
| C16 | C21 | H211 | 120.0° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C16 | C15 | C03 | 137.4° | 117.5° |
| C16 | C15 | C07 | 124.6° | 117.5° |
| C16 | C15 | H151 | 108.4° | 115.6° |
| C15 | C03 | C04 | 118.5° | 117.5° |
| C15 | C03 | C07 | 59.8° | 60.0° |
| C03 | C15 | C07 | 60.0° | 60.0° |
| C03 | C15 | H151 | 108.5° | 117.5° |
| C04 | C03 | C07 | 114.8° | 117.5° |
| C03 | C04 | O05 | 119.0° | 120.0° |
| C03 | C04 | O06 | 120.4° | 120.0° |
| C03 | C07 | C08 | 110.3° | 117.5° |
| C03 | C07 | C15 | 60.2° | 60.0° |
| C03 | C07 | H071 | 117.5° | 117.5° |
| O05 | C04 | O06 | 120.6° | 120.0° |
| C07 | C08 | C09 | 109.8° | 109.5° |
| C08 | C07 | C15 | 120.4° | 117.5° |
| C08 | C07 | H071 | 117.3° | 115.6° |
| C07 | C08 | H081 | 109.4° | 109.5° |
| C07 | C08 | H082 | 109.4° | 109.5° |
| C08 | C09 | C14 | 119.5° | 120.0° |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C09 | C08 | H081 | 109.4° | 109.5° |
| C09 | C08 | H082 | 109.4° | 109.5° |
| C07 | C15 | H151 | 108.5° | 117.5° |
| C15 | C07 | H071 | 117.6° | 117.5° |
| C09 | C14 | C13 | 119.4° | 120.0° |
| C14 | C09 | C10 | 120.0° | 120.0° |
| C09 | C14 | H141 | 120.3° | 120.0° |
| C14 | C13 | C12 | 120.9° | 120.1° |
| C14 | C13 | H131 | 119.5° | 120.0° |
| C13 | C14 | H141 | 120.3° | 120.0° |
| C04 | O06 | H1 | 109.5° | 117.0° |
| C09 | C10 | C11 | 120.1° | 120.0° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C13 | H131 | 119.5° | 119.9° |
| C13 | C12 | H121 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| H081 | C08 | H082 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O22 | C03 | 179.8° | 180.0° |
| O01 | C02 | C03 | C15 | 35.6° | 114.0° |
| O01 | C02 | C03 | C04 | 114.5° | 100.3° |
| O01 | C02 | C03 | C07 | 102.9° | 45.3° |
| O01 | C02 | O22 | H2 | 0.0° | 0.0° |
| O22 | C02 | C03 | C15 | 144.6° | 66.0° |
| O22 | C02 | C03 | C04 | 65.3° | 79.7° |
| O22 | C02 | C03 | C07 | 77.3° | 134.6° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 0.3° | 0.3° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C16 | H211 | 180.0° | 179.7° |
| C20 | C21 | C16 | C17 | 0.5° | 0.0° |
| C20 | C21 | C16 | C15 | 179.7° | 180.0° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| C02 | C03 | C15 | C16 | 3.8° | 0.0° |
| C02 | C03 | C15 | C04 | 150.2° | 145.0° |
| C02 | C03 | C15 | C07 | 106.2° | 107.5° |
| C02 | C03 | C04 | C07 | 143.1° | 145.7° |
| C02 | C03 | C04 | O05 | 1.1° | 145.6° |
| C02 | C03 | C07 | C08 | 8.1° | 0.0° |
| C02 | C03 | C04 | O06 | 178.2° | 34.4° |
| C02 | C03 | C15 | H151 | 152.5° | 145.1° |
| C02 | C03 | C07 | H071 | 146.2° | 145.0° |
| C03 | C02 | O22 | H2 | 179.8° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.3° | 0.2° |
| C19 | C18 | C17 | H171 | 179.8° | 179.9° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.5° | 0.2° |
| C21 | C16 | C17 | C15 | 179.2° | 180.0° |
| C21 | C16 | C15 | C03 | 61.3° | 61.3° |
| C21 | C16 | C15 | C07 | 143.0° | 129.9° |
| C21 | C16 | C15 | H151 | 87.5° | 84.4° |
| C21 | C16 | C17 | H171 | 179.5° | 180.0° |
| C16 | C21 | C20 | H201 | 179.7° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 179.7° | 179.8° |
| C17 | C18 | C19 | H191 | 180.0° | 179.8° |
| C17 | C16 | C15 | C03 | 119.5° | 118.7° |
| C17 | C16 | C15 | C07 | 37.8° | 50.1° |
| C17 | C16 | C15 | H151 | 91.7° | 95.6° |
| C17 | C16 | C21 | H211 | 179.5° | 179.7° |
| C16 | C17 | C18 | H181 | 179.7° | 179.7° |
| C16 | C15 | C03 | C07 | 110.0° | 107.5° |
| C16 | C15 | C03 | H151 | 148.7° | 145.0° |
| C16 | C15 | C03 | C04 | 146.4° | 145.0° |
| C16 | C15 | C07 | C08 | 32.1° | 0.0° |
| C16 | C15 | C07 | H151 | 129.5° | 145.0° |
| C15 | C16 | C17 | H171 | 0.3° | 0.0° |
| C15 | C16 | C21 | H211 | 0.3° | 0.3° |
| C16 | C15 | C07 | H071 | 123.0° | 145.0° |
| C15 | C03 | C04 | C07 | 67.6° | 68.6° |
| C15 | C03 | C04 | O05 | 148.2° | 68.7° |
| C03 | C15 | C07 | C08 | 97.3° | 107.5° |
| C03 | C15 | C07 | H151 | 101.1° | 107.5° |
| C15 | C03 | C04 | O06 | 32.5° | 111.3° |
| C15 | C03 | C07 | H071 | 107.7° | 107.5° |
| C03 | C04 | O05 | O06 | 179.3° | 180.0° |
| C04 | C03 | C07 | C08 | 136.0° | 145.0° |
| C04 | C03 | C15 | H151 | 2.4° | 0.0° |
| C04 | C03 | C07 | H071 | 2.1° | 0.0° |
| C03 | C04 | O06 | H1 | 179.3° | 180.0° |
| C07 | C03 | C04 | O05 | 144.2° | 0.1° |
| C03 | C07 | C08 | H071 | 138.2° | 145.7° |
| C03 | C07 | C08 | C09 | 173.1° | 114.6° |
| C07 | C03 | C04 | O06 | 35.1° | 179.9° |
| C03 | C07 | C08 | H081 | 66.9° | 125.4° |
| C03 | C07 | C08 | H082 | 53.1° | 5.4° |
| O05 | C04 | O06 | H1 | 0.0° | 0.0° |
| C07 | C08 | C09 | H081 | 120.0° | 120.0° |
| C07 | C08 | C09 | H082 | 120.0° | 120.0° |
| C08 | C07 | C15 | H071 | 155.1° | 145.0° |
| C07 | C08 | C09 | C14 | 135.9° | 90.0° |
| C07 | C08 | C09 | C10 | 43.9° | 90.0° |
| C08 | C07 | C15 | H151 | 161.6° | 145.0° |
| C07 | C08 | H081 | H082 | 119.9° | 120.0° |
| C09 | C08 | C07 | C15 | 120.3° | 176.8° |
| C08 | C09 | C14 | C10 | 179.8° | 180.0° |
| C08 | C09 | C14 | C13 | 179.9° | 179.5° |
| C08 | C09 | C10 | C11 | 179.4° | 179.9° |
| C08 | C09 | C10 | H101 | 0.6° | 0.3° |
| C09 | C08 | C07 | H071 | 34.9° | 31.1° |
| C09 | C08 | H081 | H082 | 119.9° | 120.0° |
| C08 | C09 | C14 | H141 | 0.1° | 0.0° |
| C15 | C07 | C08 | H081 | 0.3° | 56.8° |
| C15 | C07 | C08 | H082 | 119.6° | 63.2° |
| C09 | C14 | C13 | H141 | 180.0° | 179.5° |
| C09 | C14 | C13 | C12 | 1.1° | 0.8° |
| C14 | C09 | C10 | C11 | 0.4° | 0.0° |
| C14 | C09 | C10 | H101 | 179.6° | 179.7° |
| C09 | C14 | C13 | H131 | 178.9° | 179.7° |
| C14 | C09 | C08 | H081 | 15.9° | 150.0° |
| C14 | C09 | C08 | H082 | 104.1° | 30.1° |
| C13 | C14 | C09 | C10 | 0.4° | 0.6° |
| C14 | C13 | C12 | H131 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 1.0° | 0.5° |
| C14 | C13 | C12 | H121 | 179.0° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C09 | C08 | H081 | 163.9° | 30.0° |
| C10 | C09 | C08 | H082 | 76.2° | 150.0° |
| C09 | C10 | C11 | H111 | 179.5° | 179.7° |
| C10 | C09 | C14 | H141 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H121 | 180.0° | 179.5° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C13 | C14 | H141 | 178.9° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 179.7° | 179.4° |
| C12 | C11 | C10 | H101 | 179.5° | 180.0° |
| C11 | C12 | C13 | H131 | 179.0° | 180.0° |
| H101 | C10 | C11 | H111 | 0.5° | 0.1° |
| H131 | C13 | C12 | H121 | 1.1° | 0.6° |
| H131 | C13 | C14 | H141 | 1.1° | 0.3° |
| H151 | C15 | C07 | H071 | 6.5° | 0.0° |
| H171 | C17 | C18 | H181 | 0.2° | 0.1° |
| H201 | C20 | C21 | H211 | 0.3° | 0.4° |
| H201 | C20 | C19 | H191 | 0.1° | 0.3° |
| H071 | C07 | C08 | H081 | 154.9° | 88.9° |
| H071 | C07 | C08 | H082 | 85.2° | 151.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.5° |
| H181 | C18 | C19 | H191 | 0.0° | 0.4° |
