A1EQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C04 | doub | 1.21Å | 1.27Å | |
| C04 | O05 | sing | 1.34Å | 1.27Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C09 | C14 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.57Å | |
| C07 | C03 | sing | 1.53Å | 1.54Å | |
| C07 | C15 | sing | 1.53Å | 1.55Å | |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C03 | C15 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C21 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O22 | sing | 1.34Å | 1.26Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O05 | 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) |
| O06 | C04 | O05 | 122.4° | 120.0° |
| O06 | C04 | C03 | 119.8° | 120.0° |
| O05 | C04 | C03 | 117.8° | 120.0° |
| C04 | O05 | H1 | 109.5° | 117.0° |
| C04 | C03 | C07 | 116.3° | 117.5° |
| C04 | C03 | C15 | 108.2° | 117.5° |
| C04 | C03 | C02 | 118.5° | 115.5° |
| C09 | C10 | C11 | 117.3° | 109.5° |
| C10 | C09 | C14 | 113.9° | 109.5° |
| C10 | C09 | C08 | 107.4° | 109.5° |
| C09 | C10 | H102 | 107.5° | 109.5° |
| C09 | C10 | H101 | 107.5° | 109.5° |
| C10 | C09 | H091 | 108.4° | 109.4° |
| C10 | C11 | C12 | 116.1° | 109.5° |
| C11 | C10 | H102 | 107.5° | 109.4° |
| C11 | C10 | H101 | 107.5° | 109.5° |
| C10 | C11 | H112 | 107.8° | 109.5° |
| C10 | C11 | H111 | 107.8° | 109.5° |
| C14 | C09 | C08 | 110.3° | 109.5° |
| C09 | C14 | C13 | 110.6° | 109.5° |
| C14 | C09 | H091 | 108.6° | 109.5° |
| C09 | C14 | H141 | 109.2° | 109.5° |
| C09 | C14 | H142 | 109.2° | 109.5° |
| C09 | C08 | C07 | 107.8° | 109.5° |
| C09 | C08 | H081 | 109.9° | 109.4° |
| C09 | C08 | H082 | 109.9° | 109.4° |
| C08 | C09 | H091 | 108.1° | 109.5° |
| C03 | C07 | C15 | 59.9° | 60.0° |
| C03 | C07 | C08 | 117.2° | 117.5° |
| C07 | C03 | C15 | 60.3° | 60.0° |
| C07 | C03 | C02 | 119.1° | 117.5° |
| C03 | C07 | H071 | 117.2° | 117.4° |
| C15 | C07 | C08 | 116.6° | 117.5° |
| C07 | C15 | C03 | 59.8° | 60.0° |
| C07 | C15 | C16 | 126.1° | 117.5° |
| C07 | C15 | H151 | 106.9° | 117.5° |
| C15 | C07 | H071 | 117.1° | 117.5° |
| C08 | C07 | H071 | 116.7° | 115.6° |
| C07 | C08 | H081 | 109.9° | 109.5° |
| C07 | C08 | H082 | 109.9° | 109.5° |
| C11 | C12 | C13 | 114.0° | 109.5° |
| C12 | C11 | H112 | 107.8° | 109.4° |
| C12 | C11 | H111 | 107.8° | 109.5° |
| C11 | C12 | H122 | 108.3° | 109.5° |
| C11 | C12 | H121 | 108.3° | 109.5° |
| C14 | C13 | C12 | 112.3° | 109.5° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | H141 | 109.2° | 109.5° |
| C13 | C14 | H142 | 109.2° | 109.4° |
| C15 | C03 | C02 | 120.9° | 117.5° |
| C03 | C15 | C16 | 140.8° | 117.5° |
| C03 | C15 | H151 | 106.9° | 117.4° |
| C03 | C02 | O01 | 120.2° | 120.0° |
| C03 | C02 | O22 | 119.7° | 120.0° |
| C15 | C16 | C21 | 117.9° | 120.0° |
| C15 | C16 | C17 | 122.8° | 120.0° |
| C16 | C15 | H151 | 106.8° | 115.6° |
| C16 | C21 | C20 | 120.9° | 120.0° |
| C21 | C16 | C17 | 119.4° | 120.0° |
| C16 | C21 | H211 | 119.5° | 120.0° |
| C21 | C20 | C19 | 119.6° | 120.0° |
| C21 | C20 | H201 | 120.2° | 120.0° |
| C20 | C21 | H211 | 119.5° | 120.0° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| C13 | C12 | H122 | 108.3° | 109.4° |
| C13 | C12 | H121 | 108.3° | 109.5° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H171 | 120.1° | 120.0° |
| O01 | C02 | O22 | 120.1° | 120.0° |
| C02 | O22 | H2 | 109.5° | 117.0° |
| C20 | C19 | C18 | 119.5° | 120.0° |
| C19 | C20 | H201 | 120.2° | 120.0° |
| C20 | C19 | H191 | 120.3° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 119.6° | 120.0° |
| C19 | C18 | H181 | 119.6° | 120.0° |
| C18 | C19 | H191 | 120.3° | 120.0° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C04 | O05 | C03 | 179.9° | 179.9° |
| O06 | C04 | C03 | C07 | 62.4° | 0.1° |
| O06 | C04 | C03 | C15 | 127.6° | 68.6° |
| O06 | C04 | C03 | C02 | 89.9° | 145.7° |
| O06 | C04 | O05 | H1 | 0.0° | 0.1° |
| O05 | C04 | C03 | C07 | 117.7° | 180.0° |
| O05 | C04 | C03 | C15 | 52.5° | 111.3° |
| O05 | C04 | C03 | C02 | 90.0° | 34.4° |
| C04 | C03 | C07 | C15 | 96.8° | 107.5° |
| C04 | C03 | C07 | C02 | 152.1° | 145.0° |
| C04 | C03 | C07 | C08 | 156.7° | 145.0° |
| C04 | C03 | C15 | C02 | 141.4° | 145.0° |
| C04 | C03 | C15 | C16 | 138.0° | 145.0° |
| C04 | C03 | C02 | O01 | 6.3° | 99.8° |
| C04 | C03 | C02 | O22 | 172.8° | 80.2° |
| C04 | C03 | C15 | H151 | 10.5° | 0.0° |
| C04 | C03 | C07 | H071 | 10.3° | 0.1° |
| C03 | C04 | O05 | H1 | 179.9° | 180.0° |
| C09 | C10 | C11 | H102 | 121.1° | 120.0° |
| C09 | C10 | C11 | H101 | 121.1° | 120.0° |
| C10 | C09 | C14 | C08 | 120.8° | 120.0° |
| C10 | C09 | C14 | H091 | 120.9° | 119.9° |
| C10 | C09 | C08 | H091 | 116.8° | 119.9° |
| C10 | C09 | C08 | C07 | 95.7° | 175.0° |
| C09 | C10 | C11 | C12 | 38.7° | 60.0° |
| C10 | C09 | C14 | C13 | 39.1° | 60.0° |
| C09 | C10 | H102 | H101 | 116.4° | 120.0° |
| C10 | C09 | C08 | H081 | 144.6° | 55.0° |
| C10 | C09 | C08 | H082 | 24.0° | 65.0° |
| C09 | C10 | C11 | H112 | 82.2° | 60.0° |
| C09 | C10 | C11 | H111 | 159.7° | 180.0° |
| C10 | C09 | C14 | H141 | 159.2° | 180.0° |
| C10 | C09 | C14 | H142 | 81.1° | 60.0° |
| C11 | C10 | C09 | C14 | 10.9° | 60.0° |
| C11 | C10 | C09 | C08 | 133.3° | 180.0° |
| C10 | C11 | C12 | H112 | 121.0° | 120.0° |
| C10 | C11 | C12 | H111 | 121.0° | 120.1° |
| C10 | C11 | C12 | C13 | 13.7° | 59.9° |
| C11 | C10 | H102 | H101 | 116.5° | 120.0° |
| C11 | C10 | C09 | H091 | 110.1° | 60.0° |
| C10 | C11 | H112 | H111 | 117.0° | 120.1° |
| C10 | C11 | C12 | H122 | 134.4° | 60.0° |
| C10 | C11 | C12 | H121 | 107.0° | 180.0° |
| C14 | C09 | C08 | H091 | 118.6° | 120.1° |
| C14 | C09 | C08 | C07 | 139.7° | 65.0° |
| C09 | C14 | C13 | H141 | 120.1° | 120.0° |
| C09 | C14 | C13 | H142 | 120.2° | 120.0° |
| C09 | C14 | C13 | C12 | 64.9° | 60.0° |
| C14 | C09 | C10 | H102 | 132.0° | 180.0° |
| C14 | C09 | C10 | H101 | 110.3° | 60.0° |
| C09 | C14 | C13 | H131 | 55.5° | 60.0° |
| C09 | C14 | C13 | H132 | 174.7° | 180.0° |
| C14 | C09 | C08 | H081 | 20.0° | 175.0° |
| C14 | C09 | C08 | H082 | 100.6° | 55.0° |
| C09 | C14 | H141 | H142 | 119.5° | 120.1° |
| C09 | C08 | C07 | C03 | 152.9° | 111.5° |
| C09 | C08 | C07 | C15 | 139.0° | 179.9° |
| C09 | C08 | C07 | H081 | 119.7° | 120.0° |
| C09 | C08 | C07 | H082 | 119.7° | 120.0° |
| C08 | C09 | C14 | C13 | 81.7° | 180.0° |
| C08 | C09 | C10 | H102 | 105.6° | 60.0° |
| C08 | C09 | C10 | H101 | 12.1° | 60.0° |
| C09 | C08 | C07 | H071 | 6.4° | 34.2° |
| C09 | C08 | H081 | H082 | 120.8° | 120.0° |
| C08 | C09 | C14 | H141 | 38.4° | 60.0° |
| C08 | C09 | C14 | H142 | 158.1° | 60.0° |
| C03 | C07 | C15 | C08 | 107.5° | 107.5° |
| C03 | C07 | C15 | H071 | 107.3° | 107.4° |
| C03 | C07 | C08 | H071 | 146.6° | 145.7° |
| C07 | C03 | C15 | C02 | 108.1° | 107.5° |
| C03 | C07 | C15 | C16 | 133.3° | 107.5° |
| C07 | C03 | C02 | O01 | 157.8° | 45.9° |
| C07 | C03 | C02 | O22 | 21.3° | 134.2° |
| C03 | C07 | C15 | H151 | 100.1° | 107.4° |
| C03 | C07 | C08 | H081 | 33.2° | 128.5° |
| C03 | C07 | C08 | H082 | 87.3° | 8.5° |
| C15 | C07 | C08 | H071 | 145.4° | 145.7° |
| C07 | C15 | C16 | H151 | 126.6° | 145.7° |
| C07 | C15 | C16 | C21 | 100.8° | 49.8° |
| C07 | C15 | C16 | C17 | 79.7° | 130.2° |
| C15 | C07 | C08 | H081 | 101.3° | 60.0° |
| C15 | C07 | C08 | H082 | 19.3° | 60.1° |
| C08 | C07 | C03 | C02 | 4.5° | 0.0° |
| C08 | C07 | C15 | C16 | 25.8° | 0.0° |
| C08 | C07 | C15 | H151 | 152.4° | 145.1° |
| C07 | C08 | H081 | H082 | 120.8° | 120.1° |
| C07 | C08 | C09 | H091 | 21.1° | 55.0° |
| C11 | C12 | C13 | C14 | 36.7° | 60.0° |
| C11 | C12 | C13 | H122 | 120.6° | 120.0° |
| C11 | C12 | C13 | H121 | 120.7° | 120.1° |
| C12 | C11 | C10 | H102 | 159.8° | 180.0° |
| C12 | C11 | C10 | H101 | 82.4° | 60.1° |
| C11 | C12 | C13 | H131 | 83.7° | 60.1° |
| C11 | C12 | C13 | H132 | 157.1° | 180.0° |
| C12 | C11 | H112 | H111 | 117.0° | 120.0° |
| C11 | C12 | H122 | H121 | 117.9° | 120.0° |
| C14 | C13 | C12 | H131 | 120.4° | 120.0° |
| C14 | C13 | C12 | H132 | 120.4° | 120.1° |
| C14 | C13 | H131 | H132 | 118.7° | 120.0° |
| C13 | C14 | C09 | H091 | 160.0° | 60.0° |
| C14 | C13 | C12 | H122 | 83.9° | 60.0° |
| C14 | C13 | C12 | H121 | 157.4° | 180.0° |
| C13 | C14 | H141 | H142 | 119.5° | 119.9° |
| C03 | C15 | C16 | H151 | 148.5° | 145.6° |
| C03 | C15 | C16 | C21 | 174.4° | 118.5° |
| C03 | C15 | C16 | C17 | 5.1° | 61.5° |
| C15 | C03 | C02 | O01 | 131.3° | 114.5° |
| C15 | C03 | C02 | O22 | 49.6° | 65.6° |
| C02 | C03 | C15 | C16 | 3.4° | 0.0° |
| C03 | C02 | O01 | O22 | 179.1° | 179.9° |
| C02 | C03 | C15 | H151 | 151.9° | 145.0° |
| C02 | C03 | C07 | H071 | 141.9° | 145.0° |
| C03 | C02 | O22 | H2 | 179.1° | 180.0° |
| C15 | C16 | C21 | C17 | 179.5° | 180.0° |
| C15 | C16 | C21 | C20 | 179.9° | 179.5° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C15 | C16 | C17 | H171 | 0.2° | 0.3° |
| C15 | C16 | C21 | H211 | 0.1° | 0.0° |
| C16 | C15 | C07 | H071 | 119.4° | 145.1° |
| C16 | C21 | C20 | H211 | 180.0° | 179.4° |
| C16 | C21 | C20 | C19 | 0.2° | 0.9° |
| C21 | C16 | C17 | C18 | 0.3° | 0.0° |
| C21 | C16 | C15 | H151 | 25.9° | 95.9° |
| C21 | C16 | C17 | H171 | 179.7° | 179.7° |
| C16 | C21 | C20 | H201 | 179.8° | 179.7° |
| C20 | C21 | C16 | C17 | 0.4° | 0.5° |
| C21 | C20 | C19 | H201 | 180.0° | 179.3° |
| C21 | C20 | C19 | C18 | 0.0° | 0.7° |
| C21 | C20 | C19 | H191 | 180.0° | 180.0° |
| C12 | C13 | H131 | H132 | 118.7° | 119.9° |
| C13 | C12 | C11 | H112 | 107.3° | 60.0° |
| C13 | C12 | C11 | H111 | 134.7° | 180.0° |
| C13 | C12 | H122 | H121 | 117.9° | 120.0° |
| C12 | C13 | C14 | H141 | 175.0° | 180.0° |
| C12 | C13 | C14 | H142 | 55.3° | 60.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C17 | C16 | C15 | H151 | 153.6° | 84.1° |
| C17 | C16 | C21 | H211 | 179.6° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 179.7° |
| O01 | C02 | O22 | H2 | 0.0° | 0.1° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H191 | 180.0° | 179.2° |
| C19 | C20 | C21 | H211 | 179.7° | 179.6° |
| C20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 179.9° | 179.4° |
| C19 | C18 | C17 | H171 | 179.9° | 179.9° |
| C18 | C19 | C20 | H201 | 180.0° | 179.9° |
| H102 | C10 | C09 | H091 | 11.0° | 60.0° |
| H102 | C10 | C11 | H112 | 38.9° | 60.1° |
| H102 | C10 | C11 | H111 | 79.2° | 60.0° |
| H101 | C10 | C09 | H091 | 128.7° | 180.0° |
| H101 | C10 | C11 | H112 | 156.6° | 180.0° |
| H101 | C10 | C11 | H111 | 38.6° | 60.0° |
| H131 | C13 | C12 | H122 | 155.7° | 180.0° |
| H131 | C13 | C12 | H121 | 37.0° | 60.0° |
| H131 | C13 | C14 | H141 | 64.6° | 60.0° |
| H131 | C13 | C14 | H142 | 175.7° | 179.9° |
| H132 | C13 | C12 | H122 | 36.5° | 60.0° |
| H132 | C13 | C12 | H121 | 82.2° | 59.9° |
| H132 | C13 | C14 | H141 | 54.6° | 59.9° |
| H132 | C13 | C14 | H142 | 65.1° | 60.0° |
| H151 | C15 | C07 | H071 | 7.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.3° |
| H201 | C20 | C19 | H191 | 0.0° | 0.7° |
| H071 | C07 | C08 | H081 | 113.4° | 85.8° |
| H071 | C07 | C08 | H082 | 126.1° | 154.2° |
| H081 | C08 | C09 | H091 | 98.6° | 64.9° |
| H082 | C08 | C09 | H091 | 140.9° | 175.1° |
| H091 | C09 | C14 | H141 | 79.9° | 60.0° |
| H091 | C09 | C14 | H142 | 39.8° | 180.0° |
| H112 | C11 | C12 | H122 | 13.4° | 180.0° |
| H112 | C11 | C12 | H121 | 132.1° | 60.0° |
| H111 | C11 | C12 | H122 | 104.7° | 60.1° |
| H111 | C11 | C12 | H121 | 14.0° | 59.9° |
| H181 | C18 | C19 | H191 | 0.1° | 0.7° |
