A1EQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| O05 | C04 | sing | 1.34Å | 1.28Å | |
| O06 | C04 | doub | 1.21Å | 1.28Å | |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| C07 | C03 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.57Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.58Å | |
| C15 | C07 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.51Å | 1.58Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.32Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O22 | C02 | sing | 1.34Å | 1.28Å | |
| C03 | C15 | sing | 1.53Å | 1.53Å | |
| C09 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | 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) |
| O01 | C02 | C03 | 120.4° | 120.0° |
| O01 | C02 | O22 | 120.6° | 120.0° |
| O05 | C04 | O06 | 123.5° | 120.0° |
| O05 | C04 | C03 | 116.6° | 120.0° |
| C04 | O05 | H1 | 109.5° | 117.0° |
| O06 | C04 | C03 | 119.9° | 120.0° |
| C04 | C03 | C07 | 113.3° | 117.5° |
| C04 | C03 | C02 | 120.1° | 115.5° |
| C04 | C03 | C15 | 103.5° | 117.5° |
| C03 | C07 | C08 | 117.1° | 117.5° |
| C03 | C07 | C15 | 59.5° | 60.0° |
| C07 | C03 | C02 | 120.0° | 117.5° |
| C07 | C03 | C15 | 60.3° | 60.0° |
| C03 | C07 | H071 | 117.0° | 117.5° |
| C08 | C09 | C10 | 105.5° | 109.5° |
| C09 | C08 | C07 | 113.1° | 109.5° |
| C08 | C09 | C14 | 110.5° | 109.5° |
| C09 | C08 | H081 | 108.5° | 109.5° |
| C09 | C08 | H082 | 108.5° | 109.5° |
| C08 | C09 | H091 | 108.8° | 109.5° |
| C09 | C10 | C11 | 115.2° | 109.5° |
| C10 | C09 | C14 | 113.6° | 109.5° |
| C09 | C10 | H102 | 108.0° | 109.5° |
| C09 | C10 | H101 | 108.0° | 109.4° |
| C10 | C09 | H091 | 109.1° | 109.4° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C11 | C10 | H102 | 108.0° | 109.5° |
| C11 | C10 | H101 | 108.0° | 109.5° |
| C10 | C11 | H111 | 108.8° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.5° |
| C11 | C12 | C13 | 109.1° | 109.5° |
| C12 | C11 | H111 | 108.8° | 109.5° |
| C12 | C11 | H112 | 108.8° | 109.5° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C11 | C12 | H121 | 109.6° | 109.4° |
| C12 | C13 | C14 | 111.3° | 109.5° |
| C12 | C13 | H132 | 109.0° | 109.5° |
| C12 | C13 | H131 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.5° | 109.4° |
| C13 | C12 | H121 | 109.6° | 109.4° |
| C13 | C14 | C09 | 113.1° | 109.5° |
| C14 | C13 | H132 | 109.0° | 109.5° |
| C14 | C13 | H131 | 109.0° | 109.5° |
| C13 | C14 | H142 | 108.6° | 109.5° |
| C13 | C14 | H141 | 108.6° | 109.5° |
| C08 | C07 | C15 | 118.1° | 117.5° |
| C08 | C07 | H071 | 116.3° | 115.6° |
| C07 | C08 | H081 | 108.5° | 109.5° |
| C07 | C08 | H082 | 108.6° | 109.5° |
| C07 | C15 | C16 | 136.5° | 117.5° |
| C07 | C15 | C03 | 60.2° | 60.0° |
| C07 | C15 | H151 | 107.1° | 117.5° |
| C15 | C07 | H071 | 116.9° | 117.5° |
| C15 | C16 | C17 | 125.0° | 120.4° |
| C16 | C15 | C03 | 131.2° | 117.5° |
| C15 | C16 | C21 | 117.5° | 120.4° |
| C16 | C15 | H151 | 106.8° | 115.6° |
| C16 | C17 | C18 | 118.5° | 118.4° |
| C17 | C16 | C21 | 117.5° | 119.2° |
| C16 | C17 | H171 | 120.8° | 120.8° |
| C17 | C18 | C19 | 120.4° | 119.2° |
| C18 | C17 | H171 | 120.8° | 120.8° |
| C17 | C18 | H181 | 119.7° | 120.4° |
| C18 | C19 | N20 | 119.5° | 120.8° |
| C19 | C18 | H181 | 119.8° | 120.4° |
| C18 | C19 | H191 | 120.3° | 119.6° |
| C19 | N20 | C21 | 122.1° | 121.7° |
| N20 | C19 | H191 | 120.3° | 119.6° |
| N20 | C21 | C16 | 122.1° | 120.7° |
| N20 | C21 | H211 | 119.0° | 119.7° |
| C03 | C02 | O22 | 119.0° | 120.0° |
| C02 | C03 | C15 | 125.0° | 117.5° |
| C02 | O22 | H2 | 109.5° | 117.0° |
| C03 | C15 | H151 | 107.2° | 117.5° |
| C14 | C09 | H091 | 109.1° | 109.5° |
| C09 | C14 | H142 | 108.5° | 109.4° |
| C09 | C14 | H141 | 108.6° | 109.5° |
| C16 | C21 | H211 | 119.0° | 119.6° |
| H102 | C10 | H101 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 135.2° | 127.6° |
| O01 | C02 | C03 | C07 | 14.5° | 18.1° |
| O01 | C02 | C03 | O22 | 177.9° | 180.0° |
| O01 | C02 | C03 | C15 | 87.5° | 86.8° |
| O01 | C02 | O22 | H2 | 0.0° | 0.1° |
| O05 | C04 | O06 | C03 | 177.4° | 180.0° |
| O05 | C04 | C03 | C07 | 31.3° | 179.9° |
| O05 | C04 | C03 | C02 | 120.3° | 34.4° |
| O05 | C04 | C03 | C15 | 94.5° | 111.2° |
| O06 | C04 | C03 | C07 | 146.3° | 0.1° |
| O06 | C04 | C03 | C02 | 62.2° | 145.6° |
| O06 | C04 | C03 | C15 | 83.1° | 68.8° |
| O06 | C04 | O05 | H1 | 0.0° | 0.0° |
| C04 | C03 | C07 | C02 | 151.6° | 145.0° |
| C04 | C03 | C07 | C15 | 92.7° | 107.5° |
| C04 | C03 | C07 | C08 | 159.0° | 145.0° |
| C04 | C03 | C15 | C16 | 123.1° | 145.0° |
| C04 | C03 | C02 | C15 | 137.4° | 145.6° |
| C04 | C03 | C02 | O22 | 42.7° | 52.4° |
| C04 | C03 | C15 | H151 | 9.2° | 0.0° |
| C04 | C03 | C07 | H071 | 14.1° | 0.0° |
| C03 | C04 | O05 | H1 | 177.5° | 180.0° |
| C03 | C07 | C08 | C09 | 179.0° | 175.0° |
| C03 | C07 | C08 | C15 | 68.1° | 68.6° |
| C03 | C07 | C08 | H071 | 145.1° | 145.7° |
| C03 | C07 | C15 | H071 | 106.9° | 107.5° |
| C07 | C03 | C15 | C16 | 127.5° | 107.5° |
| C07 | C03 | C02 | C15 | 73.0° | 68.6° |
| C07 | C03 | C02 | O22 | 167.6° | 161.8° |
| C03 | C07 | C15 | H151 | 100.4° | 107.5° |
| C03 | C07 | C08 | H081 | 60.5° | 65.0° |
| C03 | C07 | C08 | H082 | 58.5° | 55.0° |
| C08 | C09 | C10 | C14 | 121.2° | 120.1° |
| C08 | C09 | C10 | H091 | 116.7° | 120.0° |
| C08 | C09 | C10 | C11 | 170.8° | 180.0° |
| C08 | C09 | C14 | C13 | 147.1° | 180.0° |
| C09 | C08 | C07 | H081 | 120.5° | 120.0° |
| C09 | C08 | C07 | H082 | 120.5° | 120.0° |
| C09 | C08 | C07 | C15 | 110.9° | 116.4° |
| C08 | C09 | C14 | H091 | 119.5° | 120.0° |
| C08 | C09 | C10 | H102 | 68.4° | 60.0° |
| C08 | C09 | C10 | H101 | 49.9° | 60.0° |
| C09 | C08 | C07 | H071 | 35.8° | 29.3° |
| C09 | C08 | H081 | H082 | 118.3° | 120.0° |
| C08 | C09 | C14 | H142 | 92.4° | 60.0° |
| C08 | C09 | C14 | H141 | 26.5° | 60.0° |
| C09 | C10 | C11 | H102 | 120.9° | 120.0° |
| C09 | C10 | C11 | H101 | 120.8° | 120.0° |
| C09 | C10 | C11 | C12 | 10.2° | 60.0° |
| C10 | C09 | C14 | C13 | 28.7° | 60.0° |
| C10 | C09 | C08 | C07 | 61.8° | 175.0° |
| C10 | C09 | C14 | H091 | 122.1° | 119.9° |
| C09 | C10 | H102 | H101 | 117.4° | 120.0° |
| C10 | C09 | C08 | H081 | 177.7° | 55.0° |
| C10 | C09 | C08 | H082 | 58.8° | 65.0° |
| C09 | C10 | C11 | H111 | 110.2° | 60.0° |
| C09 | C10 | C11 | H112 | 130.5° | 180.0° |
| C10 | C09 | C14 | H142 | 149.2° | 180.0° |
| C10 | C09 | C14 | H141 | 91.9° | 60.1° |
| C10 | C11 | C12 | H111 | 120.4° | 120.0° |
| C10 | C11 | C12 | H112 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 46.2° | 60.0° |
| C11 | C10 | C09 | C14 | 49.5° | 59.9° |
| C11 | C10 | H102 | H101 | 117.4° | 120.0° |
| C11 | C10 | C09 | H091 | 72.5° | 60.0° |
| C10 | C11 | H111 | H112 | 118.8° | 120.0° |
| C10 | C11 | C12 | H122 | 73.7° | 60.0° |
| C10 | C11 | C12 | H121 | 166.2° | 180.0° |
| C11 | C12 | C13 | H122 | 119.9° | 120.0° |
| C11 | C12 | C13 | H121 | 119.9° | 120.0° |
| C11 | C12 | C13 | C14 | 67.5° | 60.0° |
| C12 | C11 | C10 | H102 | 131.0° | 180.0° |
| C12 | C11 | C10 | H101 | 110.7° | 60.0° |
| C11 | C12 | C13 | H132 | 172.2° | 60.0° |
| C11 | C12 | C13 | H131 | 52.8° | 180.0° |
| C12 | C11 | H111 | H112 | 118.8° | 120.0° |
| C11 | C12 | H122 | H121 | 120.2° | 120.0° |
| C12 | C13 | C14 | H132 | 120.3° | 120.0° |
| C12 | C13 | C14 | H131 | 120.3° | 120.0° |
| C12 | C13 | C14 | C09 | 27.7° | 60.0° |
| C12 | C13 | H132 | H131 | 119.2° | 120.0° |
| C13 | C12 | C11 | H111 | 166.6° | 60.0° |
| C13 | C12 | C11 | H112 | 74.2° | 180.0° |
| C13 | C12 | H122 | H121 | 120.2° | 120.0° |
| C12 | C13 | C14 | H142 | 92.8° | 180.0° |
| C12 | C13 | C14 | H141 | 148.2° | 60.0° |
| C13 | C14 | C09 | H142 | 120.5° | 120.0° |
| C13 | C14 | C09 | H141 | 120.5° | 120.0° |
| C14 | C13 | H132 | H131 | 119.2° | 120.0° |
| C13 | C14 | C09 | H091 | 93.4° | 60.0° |
| C14 | C13 | C12 | H122 | 52.5° | 60.0° |
| C14 | C13 | C12 | H121 | 172.6° | 180.0° |
| C13 | C14 | H142 | H141 | 118.4° | 120.0° |
| C08 | C07 | C15 | H071 | 146.5° | 145.0° |
| C08 | C07 | C15 | C16 | 13.4° | 0.0° |
| C08 | C07 | C03 | C02 | 7.5° | 0.0° |
| C07 | C08 | C09 | C14 | 175.0° | 65.0° |
| C08 | C07 | C15 | H151 | 153.0° | 145.0° |
| C07 | C08 | H081 | H082 | 118.4° | 120.0° |
| C07 | C08 | C09 | H091 | 55.2° | 55.0° |
| C07 | C15 | C16 | H151 | 139.8° | 145.7° |
| C07 | C15 | C16 | C17 | 86.3° | 106.3° |
| C07 | C15 | C16 | C21 | 94.2° | 73.8° |
| C15 | C07 | C08 | H081 | 128.6° | 3.6° |
| C15 | C07 | C08 | H082 | 9.6° | 123.6° |
| C15 | C16 | C17 | C21 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 179.8° | 179.8° |
| C15 | C16 | C21 | N20 | 179.7° | 179.5° |
| C16 | C15 | C03 | C02 | 19.8° | 0.0° |
| C16 | C15 | C03 | H151 | 132.3° | 145.0° |
| C15 | C16 | C17 | H171 | 0.2° | 0.1° |
| C15 | C16 | C21 | H211 | 0.3° | 0.0° |
| C16 | C15 | C07 | H071 | 133.2° | 145.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C21 | N20 | 0.7° | 0.5° |
| C17 | C16 | C15 | C03 | 1.5° | 37.6° |
| C17 | C16 | C15 | H151 | 134.0° | 108.0° |
| C17 | C16 | C21 | H211 | 179.3° | 180.0° |
| C16 | C17 | C18 | H181 | 179.6° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.1° | 0.0° |
| C18 | C17 | C16 | C21 | 0.7° | 0.2° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H171 | 179.6° | 179.8° |
| C19 | N20 | C21 | C16 | 0.4° | 0.5° |
| C19 | N20 | C21 | H211 | 179.6° | 180.0° |
| N20 | C19 | C18 | H181 | 179.9° | 180.0° |
| N20 | C21 | C16 | H211 | 180.0° | 179.5° |
| C21 | N20 | C19 | H191 | 179.9° | 179.7° |
| C02 | C03 | C15 | H151 | 152.1° | 145.0° |
| C02 | C03 | C07 | H071 | 137.5° | 145.0° |
| C03 | C02 | O22 | H2 | 177.9° | 180.0° |
| O22 | C02 | C03 | C15 | 94.7° | 93.2° |
| C03 | C15 | C16 | C21 | 178.0° | 142.4° |
| C14 | C09 | C10 | H102 | 170.4° | 180.0° |
| C14 | C09 | C10 | H101 | 71.3° | 60.0° |
| C09 | C14 | C13 | H132 | 148.0° | 60.0° |
| C09 | C14 | C13 | H131 | 92.6° | 180.0° |
| C14 | C09 | C08 | H081 | 54.5° | 175.0° |
| C14 | C09 | C08 | H082 | 64.4° | 55.0° |
| C09 | C14 | H142 | H141 | 118.3° | 120.0° |
| C21 | C16 | C15 | H151 | 45.6° | 71.9° |
| C21 | C16 | C17 | H171 | 179.3° | 180.0° |
| H102 | C10 | C09 | H091 | 48.3° | 60.0° |
| H102 | C10 | C11 | H111 | 10.6° | 60.0° |
| H102 | C10 | C11 | H112 | 108.6° | 60.0° |
| H101 | C10 | C09 | H091 | 166.6° | NaN° |
| H101 | C10 | C11 | H111 | 128.9° | 180.0° |
| H101 | C10 | C11 | H112 | 9.7° | 60.0° |
| H132 | C13 | C12 | H122 | 67.8° | 180.0° |
| H132 | C13 | C12 | H121 | 52.3° | 60.0° |
| H132 | C13 | C14 | H142 | 27.5° | 60.0° |
| H132 | C13 | C14 | H141 | 91.5° | 180.0° |
| H131 | C13 | C12 | H122 | 172.8° | 60.0° |
| H131 | C13 | C12 | H121 | 67.1° | 60.0° |
| H131 | C13 | C14 | H142 | 146.9° | 60.0° |
| H131 | C13 | C14 | H141 | 27.9° | 60.0° |
| H151 | C15 | C07 | H071 | 6.5° | 0.0° |
| H171 | C17 | C18 | H181 | 0.4° | 0.2° |
| H071 | C07 | C08 | H081 | 84.7° | 149.3° |
| H071 | C07 | C08 | H082 | 156.4° | 90.7° |
| H081 | C08 | C09 | H091 | 65.3° | 65.0° |
| H082 | C08 | C09 | H091 | 175.8° | 175.0° |
| H091 | C09 | C14 | H142 | 27.1° | 60.1° |
| H091 | C09 | C14 | H141 | 146.1° | 180.0° |
| H111 | C11 | C12 | H122 | 46.7° | 180.0° |
| H111 | C11 | C12 | H121 | 73.4° | 60.0° |
| H112 | C11 | C12 | H122 | 165.9° | 60.0° |
| H112 | C11 | C12 | H121 | 45.8° | 60.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
