A1EAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C20 | sing | 1.43Å | 1.45Å | |
| C20 | C19 | sing | 1.54Å | 1.36Å | |
| C20 | C21 | sing | 1.55Å | 1.58Å | |
| C19 | N18 | sing | 1.48Å | 1.65Å | |
| C21 | C22 | sing | 1.55Å | 1.59Å | |
| N18 | C22 | sing | 1.49Å | 1.36Å | |
| N18 | C15 | sing | 1.38Å | 1.46Å | |
| C15 | N16 | doub | 1.30Å | 1.41Å | Aromatic |
| C15 | S14 | sing | 1.71Å | 1.57Å | Aromatic |
| N16 | C17 | sing | 1.31Å | 1.57Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| O11 | C10 | sing | 1.43Å | 1.46Å | |
| S14 | C01 | sing | 1.76Å | 1.52Å | Aromatic |
| C17 | C01 | doub | 1.37Å | 1.45Å | Aromatic |
| C13 | C06 | sing | 1.53Å | 1.48Å | |
| C01 | C02 | sing | 1.46Å | 1.60Å | |
| C10 | C09 | sing | 1.53Å | 1.55Å | |
| C05 | C06 | sing | 1.54Å | 1.35Å | |
| C05 | N03 | sing | 1.48Å | 1.55Å | |
| C06 | C09 | sing | 1.53Å | 1.46Å | |
| C06 | C07 | sing | 1.54Å | 1.61Å | |
| C02 | N03 | sing | 1.35Å | 1.43Å | |
| C02 | O04 | doub | 1.22Å | 1.18Å | |
| N03 | C08 | sing | 1.48Å | 1.55Å | |
| C07 | C08 | sing | 1.55Å | 1.36Å | |
| 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 | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C20 | C19 | 110.1° | 110.3° |
| O23 | C20 | C21 | 112.7° | 110.3° |
| O23 | C20 | H201 | 110.8° | 110.3° |
| C20 | O23 | H231 | 109.5° | 114.0° |
| C19 | C20 | C21 | 101.8° | 105.2° |
| C20 | C19 | N18 | 104.1° | 107.1° |
| C19 | C20 | H201 | 112.2° | 110.3° |
| C20 | C19 | H192 | 110.8° | 110.0° |
| C20 | C19 | H191 | 110.8° | 109.9° |
| C20 | C21 | C22 | 102.3° | 102.9° |
| C21 | C20 | H201 | 108.9° | 110.3° |
| C20 | C21 | H211 | 111.2° | 110.7° |
| C20 | C21 | H212 | 111.2° | 110.8° |
| C19 | N18 | C22 | 106.9° | 105.8° |
| C19 | N18 | C15 | 124.7° | 111.0° |
| N18 | C19 | H192 | 110.8° | 109.9° |
| N18 | C19 | H191 | 110.8° | 109.9° |
| C21 | C22 | N18 | 106.4° | 103.2° |
| C22 | C21 | H211 | 111.2° | 110.7° |
| C22 | C21 | H212 | 111.2° | 110.7° |
| C21 | C22 | H222 | 110.3° | 110.7° |
| C21 | C22 | H221 | 110.2° | 110.7° |
| C22 | N18 | C15 | 128.4° | 111.0° |
| N18 | C22 | H222 | 110.2° | 110.7° |
| N18 | C22 | H221 | 110.2° | 110.8° |
| N18 | C15 | N16 | 123.4° | 124.7° |
| N18 | C15 | S14 | 127.8° | 124.8° |
| N16 | C15 | S14 | 108.8° | 110.5° |
| C15 | N16 | C17 | 108.4° | 117.3° |
| C15 | S14 | C01 | 105.9° | 90.4° |
| N16 | C17 | C01 | 108.3° | 114.0° |
| N16 | C17 | H171 | 125.8° | 123.0° |
| O11 | C12 | C13 | 105.4° | 109.3° |
| C12 | O11 | C10 | 115.3° | 114.2° |
| O11 | C12 | H121 | 110.5° | 109.5° |
| O11 | C12 | H122 | 110.5° | 109.5° |
| C12 | C13 | C06 | 110.8° | 109.2° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C12 | C13 | H132 | 109.1° | 109.6° |
| C13 | C12 | H121 | 110.5° | 109.5° |
| C13 | C12 | H122 | 110.5° | 109.5° |
| O11 | C10 | C09 | 119.5° | 109.3° |
| O11 | C10 | H102 | 106.9° | 109.5° |
| O11 | C10 | H101 | 106.9° | 109.5° |
| S14 | C01 | C17 | 108.6° | 107.8° |
| S14 | C01 | C02 | 129.8° | 126.1° |
| C17 | C01 | C02 | 121.6° | 126.1° |
| C01 | C17 | H171 | 125.9° | 123.0° |
| C13 | C06 | C05 | 98.0° | 110.4° |
| C13 | C06 | C09 | 112.2° | 110.4° |
| C13 | C06 | C07 | 98.9° | 110.1° |
| C06 | C13 | H131 | 109.1° | 109.5° |
| C06 | C13 | H132 | 109.1° | 109.5° |
| C01 | C02 | N03 | 120.5° | 120.0° |
| C01 | C02 | O04 | 122.2° | 120.0° |
| C10 | C09 | C06 | 117.0° | 109.1° |
| C09 | C10 | H102 | 106.9° | 109.5° |
| C09 | C10 | H101 | 106.9° | 109.5° |
| C10 | C09 | H091 | 107.6° | 109.5° |
| C10 | C09 | H092 | 107.6° | 109.5° |
| C06 | C05 | N03 | 105.4° | 106.9° |
| C05 | C06 | C09 | 110.0° | 110.4° |
| C05 | C06 | C07 | 104.3° | 105.5° |
| C06 | C05 | H052 | 110.5° | 109.9° |
| C06 | C05 | H051 | 110.5° | 109.9° |
| C05 | N03 | C02 | 126.5° | 127.0° |
| C05 | N03 | C08 | 105.8° | 106.0° |
| N03 | C05 | H052 | 110.5° | 110.0° |
| N03 | C05 | H051 | 110.5° | 110.0° |
| C09 | C06 | C07 | 128.9° | 110.1° |
| C06 | C09 | H091 | 107.6° | 109.5° |
| C06 | C09 | H092 | 107.6° | 109.5° |
| C06 | C07 | C08 | 103.7° | 102.7° |
| C06 | C07 | H072 | 110.9° | 110.8° |
| C06 | C07 | H071 | 110.9° | 110.8° |
| N03 | C02 | O04 | 117.3° | 120.0° |
| C02 | N03 | C08 | 127.6° | 127.1° |
| N03 | C08 | C07 | 102.4° | 103.3° |
| N03 | C08 | H082 | 111.2° | 110.7° |
| N03 | C08 | H081 | 111.2° | 110.8° |
| C08 | C07 | H072 | 110.9° | 110.8° |
| C08 | C07 | H071 | 110.9° | 110.8° |
| C07 | C08 | H082 | 111.2° | 110.7° |
| C07 | C08 | H081 | 111.2° | 110.6° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 110.7° |
| H222 | C22 | H221 | 109.5° | 110.6° |
| H052 | C05 | H051 | 109.4° | 110.0° |
| H072 | C07 | H071 | 109.5° | 110.8° |
| H082 | C08 | H081 | 109.5° | 110.6° |
| H091 | C09 | H092 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C20 | C19 | C21 | 119.8° | 118.9° |
| O23 | C20 | C19 | H201 | 123.9° | 122.2° |
| O23 | C20 | C21 | H201 | 123.4° | 122.1° |
| O23 | C20 | C19 | N18 | 78.5° | 120.1° |
| O23 | C20 | C21 | C22 | 77.7° | 97.0° |
| O23 | C20 | C21 | H211 | 163.4° | 144.7° |
| O23 | C20 | C21 | H212 | 41.1° | 21.4° |
| O23 | C20 | C19 | H192 | 40.7° | 0.8° |
| O23 | C20 | C19 | H191 | 162.4° | 120.5° |
| C19 | C20 | C21 | H201 | 118.7° | 119.0° |
| C20 | C19 | N18 | H192 | 119.2° | 119.4° |
| C20 | C19 | N18 | H191 | 119.1° | 119.3° |
| C19 | C20 | C21 | C22 | 40.2° | 21.9° |
| C20 | C19 | N18 | C22 | 30.0° | 25.4° |
| C20 | C19 | N18 | C15 | 151.0° | 145.9° |
| C19 | C20 | C21 | H211 | 78.7° | 96.4° |
| C19 | C20 | C21 | H212 | 159.0° | 140.3° |
| C20 | C19 | H192 | H191 | 122.5° | 121.2° |
| C19 | C20 | O23 | H231 | 180.0° | 61.5° |
| C21 | C20 | C19 | N18 | 41.3° | 1.2° |
| C20 | C21 | C22 | H211 | 118.9° | 118.4° |
| C20 | C21 | C22 | H212 | 118.9° | 118.4° |
| C20 | C21 | C22 | N18 | 20.9° | 37.4° |
| C20 | C21 | H211 | H212 | 123.3° | 123.3° |
| C20 | C21 | C22 | H222 | 140.4° | 155.8° |
| C20 | C21 | C22 | H221 | 98.6° | 81.2° |
| C21 | C20 | C19 | H192 | 160.5° | 118.1° |
| C21 | C20 | C19 | H191 | 77.8° | 120.6° |
| C21 | C20 | O23 | H231 | 67.0° | 177.2° |
| C19 | N18 | C22 | C21 | 2.7° | 39.2° |
| C19 | N18 | C22 | C15 | 179.0° | 120.6° |
| C19 | N18 | C15 | N16 | 22.9° | 0.1° |
| C19 | N18 | C15 | S14 | 157.2° | 179.7° |
| N18 | C19 | C20 | H201 | 157.6° | 117.7° |
| C19 | N18 | C22 | H222 | 116.8° | 157.6° |
| C19 | N18 | C22 | H221 | 122.2° | 79.3° |
| N18 | C19 | H192 | H191 | 122.5° | 121.2° |
| C21 | C22 | N18 | H222 | 119.5° | 118.4° |
| C21 | C22 | N18 | H221 | 119.5° | 118.5° |
| C21 | C22 | N18 | C15 | 178.3° | 159.8° |
| C22 | C21 | C20 | H201 | 158.9° | 140.9° |
| C22 | C21 | H211 | H212 | 123.3° | 123.2° |
| C21 | C22 | H222 | H221 | 121.4° | 123.1° |
| C22 | N18 | C15 | N16 | 156.0° | 117.3° |
| C22 | N18 | C15 | S14 | 23.9° | 62.3° |
| N18 | C22 | C21 | H211 | 97.9° | 81.0° |
| N18 | C22 | C21 | H212 | 139.8° | 155.8° |
| N18 | C22 | H222 | H221 | 121.4° | 123.2° |
| C22 | N18 | C19 | H192 | 149.1° | 94.1° |
| C22 | N18 | C19 | H191 | 89.2° | 144.7° |
| N18 | C15 | N16 | S14 | 179.9° | 179.6° |
| N18 | C15 | N16 | C17 | 179.4° | 179.7° |
| N18 | C15 | S14 | C01 | 179.9° | 179.7° |
| C15 | N18 | C22 | H222 | 62.2° | 81.8° |
| C15 | N18 | C22 | H221 | 58.7° | 41.2° |
| C15 | N18 | C19 | H192 | 31.8° | 26.5° |
| C15 | N18 | C19 | H191 | 89.9° | 94.8° |
| N16 | C15 | S14 | C01 | 0.0° | 0.0° |
| C15 | N16 | C17 | C01 | 1.1° | 0.1° |
| C15 | N16 | C17 | H171 | 178.9° | 180.0° |
| S14 | C15 | N16 | C17 | 0.7° | 0.1° |
| C15 | S14 | C01 | C17 | 0.7° | 0.0° |
| C15 | S14 | C01 | C02 | 179.4° | 179.9° |
| N16 | C17 | C01 | S14 | 1.1° | 0.1° |
| N16 | C17 | C01 | H171 | 180.0° | 179.9° |
| N16 | C17 | C01 | C02 | 179.0° | 180.0° |
| O11 | C12 | C13 | H121 | 119.4° | 120.0° |
| O11 | C12 | C13 | H122 | 119.3° | 119.9° |
| O11 | C12 | C13 | C06 | 73.3° | 56.7° |
| C12 | O11 | C10 | C09 | 2.5° | 61.7° |
| C12 | O11 | C10 | H102 | 123.9° | 58.3° |
| C12 | O11 | C10 | H101 | 119.0° | 178.4° |
| O11 | C12 | C13 | H131 | 166.5° | 63.2° |
| O11 | C12 | C13 | H132 | 46.9° | 176.6° |
| O11 | C12 | H121 | H122 | 121.9° | 120.1° |
| C13 | C12 | O11 | C10 | 45.1° | 61.6° |
| C12 | C13 | C06 | H131 | 120.2° | 119.9° |
| C12 | C13 | C06 | H132 | 120.2° | 119.9° |
| C12 | C13 | C06 | C05 | 62.8° | 66.6° |
| C12 | C13 | C06 | C09 | 52.8° | 55.7° |
| C12 | C13 | C06 | C07 | 168.7° | 177.3° |
| C12 | C13 | H131 | H132 | 119.4° | 120.2° |
| C13 | C12 | H121 | H122 | 121.9° | 120.1° |
| O11 | C10 | C09 | H102 | 121.4° | 120.0° |
| O11 | C10 | C09 | H101 | 121.4° | 120.0° |
| O11 | C10 | C09 | C06 | 19.2° | 56.7° |
| O11 | C10 | H102 | H101 | 115.5° | 120.1° |
| O11 | C10 | C09 | H091 | 140.3° | 63.2° |
| O11 | C10 | C09 | H092 | 101.9° | 176.6° |
| C10 | O11 | C12 | H121 | 74.2° | 178.4° |
| C10 | O11 | C12 | H122 | 164.5° | 58.3° |
| S14 | C01 | C17 | C02 | 179.9° | 179.9° |
| S14 | C01 | C02 | N03 | 147.4° | 6.2° |
| S14 | C01 | C02 | O04 | 35.5° | 173.8° |
| S14 | C01 | C17 | H171 | 178.9° | 180.0° |
| C17 | C01 | C02 | N03 | 32.5° | 173.9° |
| C17 | C01 | C02 | O04 | 144.7° | 6.0° |
| C13 | C06 | C09 | C10 | 6.6° | 55.7° |
| C13 | C06 | C05 | C09 | 117.2° | 122.3° |
| C13 | C06 | C05 | C07 | 101.3° | 118.9° |
| C13 | C06 | C05 | N03 | 127.3° | 120.3° |
| C13 | C06 | C09 | C07 | 122.9° | 121.7° |
| C13 | C06 | C07 | C08 | 144.7° | 97.5° |
| C06 | C13 | H131 | H132 | 119.4° | 120.1° |
| C13 | C06 | C05 | H052 | 113.3° | 120.3° |
| C13 | C06 | C05 | H051 | 7.9° | 0.9° |
| C13 | C06 | C07 | H072 | 25.6° | 20.8° |
| C13 | C06 | C07 | H071 | 96.2° | 144.1° |
| C13 | C06 | C09 | H091 | 114.5° | 64.3° |
| C13 | C06 | C09 | H092 | 127.7° | 175.6° |
| C06 | C13 | C12 | H121 | 46.1° | 176.7° |
| C06 | C13 | C12 | H122 | 167.4° | 63.3° |
| C01 | C02 | N03 | C05 | 5.0° | 5.5° |
| C01 | C02 | N03 | O04 | 177.3° | 179.9° |
| C01 | C02 | N03 | C08 | 179.8° | 174.5° |
| C02 | C01 | C17 | H171 | 1.0° | 0.1° |
| C10 | C09 | C06 | C05 | 101.4° | 66.6° |
| C10 | C09 | C06 | H091 | 121.1° | 119.9° |
| C10 | C09 | C06 | H092 | 121.1° | 119.9° |
| C10 | C09 | C06 | C07 | 129.5° | 177.3° |
| C09 | C10 | H102 | H101 | 115.4° | 120.0° |
| C10 | C09 | H091 | H092 | 116.6° | 120.2° |
| C06 | C05 | N03 | H052 | 119.3° | 119.3° |
| C06 | C05 | N03 | H051 | 119.4° | 119.3° |
| C05 | C06 | C09 | C07 | 129.1° | 116.1° |
| C06 | C05 | N03 | C02 | 179.9° | 154.6° |
| C06 | C05 | N03 | C08 | 3.9° | 25.4° |
| C05 | C06 | C07 | C08 | 44.0° | 21.6° |
| C05 | C06 | C13 | H131 | 57.4° | 173.5° |
| C05 | C06 | C13 | H132 | 177.1° | 53.3° |
| C06 | C05 | H052 | H051 | 121.9° | 121.2° |
| C05 | C06 | C07 | H072 | 75.1° | 139.9° |
| C05 | C06 | C07 | H071 | 163.1° | 96.8° |
| C05 | C06 | C09 | H091 | 137.5° | 173.5° |
| C05 | C06 | C09 | H092 | 19.7° | 53.3° |
| N03 | C05 | C06 | C09 | 115.5° | 117.4° |
| N03 | C05 | C06 | C07 | 26.0° | 1.5° |
| C05 | N03 | C02 | C08 | 175.2° | 179.9° |
| C05 | N03 | C02 | O04 | 177.7° | 174.5° |
| C05 | N03 | C08 | C07 | 24.3° | 39.1° |
| N03 | C05 | H052 | H051 | 121.9° | 121.4° |
| C05 | N03 | C08 | H082 | 94.5° | 79.5° |
| C05 | N03 | C08 | H081 | 143.1° | 157.6° |
| C09 | C06 | C07 | C08 | 87.2° | 140.6° |
| C06 | C09 | C10 | H102 | 102.2° | 63.3° |
| C06 | C09 | C10 | H101 | 140.6° | 176.7° |
| C09 | C06 | C13 | H131 | 172.9° | 64.3° |
| C09 | C06 | C13 | H132 | 67.4° | 175.6° |
| C09 | C06 | C05 | H052 | 3.9° | 2.0° |
| C09 | C06 | C05 | H051 | 125.1° | 123.2° |
| C09 | C06 | C07 | H072 | 153.7° | 101.1° |
| C09 | C06 | C07 | H071 | 31.9° | 22.3° |
| C06 | C09 | H091 | H092 | 116.6° | 120.1° |
| C06 | C07 | C08 | N03 | 38.7° | 37.0° |
| C06 | C07 | C08 | H072 | 119.1° | 118.3° |
| C06 | C07 | C08 | H071 | 119.1° | 118.3° |
| C07 | C06 | C13 | H131 | 48.5° | 57.4° |
| C07 | C06 | C13 | H132 | 71.1° | 62.7° |
| C07 | C06 | C05 | H052 | 145.3° | 120.8° |
| C07 | C06 | C05 | H051 | 93.4° | 117.9° |
| C06 | C07 | H072 | H071 | 122.6° | 123.3° |
| C06 | C07 | C08 | H082 | 80.1° | 81.5° |
| C06 | C07 | C08 | H081 | 157.6° | 155.6° |
| C07 | C06 | C09 | H091 | 8.4° | 57.4° |
| C07 | C06 | C09 | H092 | 109.4° | 62.8° |
| C02 | N03 | C08 | C07 | 151.7° | 141.0° |
| C02 | N03 | C05 | H052 | 60.8° | 35.3° |
| C02 | N03 | C05 | H051 | 60.5° | 86.0° |
| C02 | N03 | C08 | H082 | 89.5° | 100.5° |
| C02 | N03 | C08 | H081 | 32.9° | 22.5° |
| O04 | C02 | N03 | C08 | 2.5° | 5.6° |
| N03 | C08 | C07 | H082 | 118.8° | 118.5° |
| N03 | C08 | C07 | H081 | 118.8° | 118.6° |
| C08 | N03 | C05 | H052 | 123.2° | 144.7° |
| C08 | N03 | C05 | H051 | 115.5° | 93.9° |
| N03 | C08 | C07 | H072 | 80.4° | 155.3° |
| N03 | C08 | C07 | H071 | 157.8° | 81.3° |
| N03 | C08 | H082 | H081 | 123.3° | 123.1° |
| C08 | C07 | H072 | H071 | 122.7° | 123.4° |
| C07 | C08 | H082 | H081 | 123.3° | 123.0° |
| H102 | C10 | C09 | H091 | 18.9° | 176.8° |
| H102 | C10 | C09 | H092 | 136.7° | 56.6° |
| H101 | C10 | C09 | H091 | 98.3° | 56.8° |
| H101 | C10 | C09 | H092 | 19.5° | 63.4° |
| H131 | C13 | C12 | H121 | 74.1° | 56.7° |
| H131 | C13 | C12 | H122 | 47.2° | 176.8° |
| H132 | C13 | C12 | H121 | 166.3° | 63.4° |
| H132 | C13 | C12 | H122 | 72.4° | 56.6° |
| H201 | C20 | C21 | H211 | 40.0° | 22.5° |
| H201 | C20 | C21 | H212 | 82.3° | 100.8° |
| H201 | C20 | C19 | H192 | 83.2° | 122.9° |
| H201 | C20 | C19 | H191 | 38.5° | 1.6° |
| H201 | C20 | O23 | H231 | 55.3° | 60.7° |
| H211 | C21 | C22 | H222 | 21.6° | 37.5° |
| H211 | C21 | C22 | H221 | 142.6° | 160.5° |
| H212 | C21 | C22 | H222 | 100.7° | 85.8° |
| H212 | C21 | C22 | H221 | 20.3° | 37.2° |
| H072 | C07 | C08 | H082 | 160.8° | 36.8° |
| H072 | C07 | C08 | H081 | 38.5° | 86.1° |
| H071 | C07 | C08 | H082 | 39.0° | 160.2° |
| H071 | C07 | C08 | H081 | 83.3° | 37.3° |
