A1DAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | CL07 | sing | 1.74Å | 1.73Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C08 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | C12 | sing | 1.53Å | 1.54Å | |
| C09 | N10 | sing | 1.35Å | 1.38Å | |
| C09 | O11 | doub | 1.21Å | 1.22Å | |
| N10 | C17 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | C16 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.31Å | Aromatic |
| N19 | C20 | doub | 1.33Å | 1.36Å | Aromatic |
| C20 | N21 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | C23 | sing | 1.48Å | 1.48Å | |
| N21 | C22 | doub | 1.32Å | 1.32Å | Aromatic |
| C23 | N24 | doub | 1.29Å | 1.28Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.4° | 119.9° |
| C02 | C01 | CL07 | 120.1° | 120.0° |
| C01 | C02 | C03 | 119.6° | 120.0° |
| C01 | C02 | H021 | 120.2° | 120.0° |
| C06 | C01 | CL07 | 119.5° | 120.0° |
| C01 | C06 | C05 | 120.0° | 120.0° |
| C01 | C06 | H061 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C03 | C02 | H021 | 120.2° | 120.0° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C03 | C04 | C05 | 119.9° | 120.0° |
| C03 | C04 | C08 | 120.4° | 120.0° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| C05 | C04 | C08 | 119.6° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.0° |
| C04 | C05 | H051 | 120.0° | 120.0° |
| C04 | C08 | C09 | 107.3° | 109.5° |
| C04 | C08 | C12 | 112.5° | 109.5° |
| C04 | C08 | H081 | 107.6° | 109.5° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C09 | C08 | C12 | 114.1° | 109.5° |
| C08 | C09 | N10 | 113.3° | 120.0° |
| C08 | C09 | O11 | 124.3° | 120.0° |
| C09 | C08 | H081 | 107.6° | 109.5° |
| C08 | C12 | C13 | 112.0° | 110.1° |
| C08 | C12 | C16 | 112.2° | 110.0° |
| C12 | C08 | H081 | 107.4° | 109.4° |
| C08 | C12 | H121 | 109.9° | 110.0° |
| N10 | C09 | O11 | 122.4° | 119.9° |
| C09 | N10 | C17 | 129.7° | 120.0° |
| C09 | N10 | H101 | 115.1° | 120.0° |
| N10 | C17 | C18 | 114.6° | 120.8° |
| N10 | C17 | C22 | 126.8° | 120.8° |
| C17 | N10 | H101 | 115.1° | 120.0° |
| C13 | C12 | C16 | 102.3° | 106.6° |
| C12 | C13 | C14 | 101.8° | 106.6° |
| C13 | C12 | H121 | 110.1° | 110.0° |
| C12 | C13 | H131 | 111.3° | 110.1° |
| C12 | C13 | H132 | 111.3° | 110.0° |
| C12 | C16 | C15 | 104.0° | 104.2° |
| C16 | C12 | H121 | 110.1° | 110.1° |
| C12 | C16 | H161 | 110.8° | 110.5° |
| C12 | C16 | H162 | 110.8° | 110.5° |
| C13 | C14 | C15 | 106.0° | 104.2° |
| C14 | C13 | H131 | 111.3° | 110.1° |
| C14 | C13 | H132 | 111.4° | 110.0° |
| C13 | C14 | H141 | 110.4° | 110.5° |
| C13 | C14 | H142 | 110.3° | 110.5° |
| C14 | C15 | C16 | 105.9° | 102.7° |
| C15 | C14 | H141 | 110.3° | 110.5° |
| C15 | C14 | H142 | 110.4° | 110.5° |
| C14 | C15 | H151 | 110.3° | 110.8° |
| C14 | C15 | H152 | 110.4° | 110.8° |
| C16 | C15 | H151 | 110.4° | 110.8° |
| C16 | C15 | H152 | 110.4° | 110.8° |
| C15 | C16 | H161 | 110.8° | 110.5° |
| C15 | C16 | H162 | 110.8° | 110.5° |
| C18 | C17 | C22 | 118.6° | 118.4° |
| C17 | C18 | N19 | 120.0° | 119.1° |
| C17 | C18 | H181 | 120.0° | 120.4° |
| C17 | C22 | N21 | 119.8° | 119.1° |
| C17 | C22 | H221 | 120.1° | 120.4° |
| C18 | N19 | C20 | 121.0° | 120.9° |
| N19 | C18 | H181 | 120.0° | 120.5° |
| N19 | C20 | N21 | 120.3° | 121.8° |
| N19 | C20 | C23 | 117.1° | 119.1° |
| N21 | C20 | C23 | 122.6° | 119.1° |
| C20 | N21 | C22 | 120.3° | 120.8° |
| C20 | C23 | N24 | 126.7° | 120.0° |
| C20 | C23 | H231 | 116.6° | 119.9° |
| N21 | C22 | H221 | 120.1° | 120.4° |
| N24 | C23 | H231 | 116.6° | 120.1° |
| C23 | N24 | H241 | 112.0° | 120.0° |
| H131 | C13 | H132 | 109.5° | 110.0° |
| H141 | C14 | H142 | 109.4° | 110.5° |
| H151 | C15 | H152 | 109.5° | 110.8° |
| H161 | C16 | H162 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | CL07 | 180.0° | 179.8° |
| C01 | C02 | C03 | H021 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.4° | 0.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C01 | C02 | C03 | H031 | 178.6° | 180.0° |
| C02 | C01 | C06 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.5° | 0.0° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | H021 | 179.5° | 180.0° |
| C01 | C06 | C05 | H051 | 179.4° | 179.9° |
| CL07 | C01 | C02 | C03 | 179.5° | 179.8° |
| CL07 | C01 | C06 | C05 | 180.0° | 179.8° |
| CL07 | C01 | C02 | H021 | 0.5° | 0.2° |
| CL07 | C01 | C06 | H061 | 0.0° | 0.2° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.9° | 0.0° |
| C02 | C03 | C04 | C08 | 178.4° | 180.0° |
| C03 | C04 | C05 | C08 | 176.5° | 180.0° |
| C03 | C04 | C05 | C06 | 1.5° | 0.0° |
| C03 | C04 | C08 | C09 | 119.0° | 120.0° |
| C03 | C04 | C08 | C12 | 114.6° | 120.0° |
| C04 | C03 | C02 | H021 | 178.6° | 180.0° |
| C03 | C04 | C05 | H051 | 178.5° | 179.9° |
| C03 | C04 | C08 | H081 | 3.5° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C08 | C09 | 57.5° | 60.0° |
| C05 | C04 | C08 | C12 | 68.9° | 60.0° |
| C05 | C04 | C03 | H031 | 178.1° | 180.0° |
| C04 | C05 | C06 | H061 | 179.5° | 180.0° |
| C05 | C04 | C08 | H081 | 173.0° | 180.0° |
| C08 | C04 | C05 | C06 | 178.0° | 180.0° |
| C04 | C08 | C09 | C12 | 125.4° | 120.0° |
| C04 | C08 | C09 | H081 | 115.5° | 120.0° |
| C04 | C08 | C12 | H081 | 118.2° | 120.0° |
| C04 | C08 | C09 | N10 | 75.1° | 143.4° |
| C04 | C08 | C09 | O11 | 103.4° | 36.7° |
| C04 | C08 | C12 | C13 | 68.2° | 61.1° |
| C04 | C08 | C12 | C16 | 177.3° | 178.3° |
| C08 | C04 | C03 | H031 | 1.6° | 0.0° |
| C08 | C04 | C05 | H051 | 2.0° | 0.1° |
| C04 | C08 | C12 | H121 | 54.5° | 60.2° |
| C09 | C08 | C12 | H081 | 119.1° | 120.0° |
| C08 | C09 | N10 | O11 | 178.5° | 180.0° |
| C08 | C09 | N10 | C17 | 178.2° | 177.2° |
| C09 | C08 | C12 | C13 | 169.1° | 178.8° |
| C09 | C08 | C12 | C16 | 54.6° | 61.6° |
| C08 | C09 | N10 | H101 | 1.8° | 2.8° |
| C09 | C08 | C12 | H121 | 68.2° | 59.8° |
| C12 | C08 | C09 | N10 | 159.5° | 96.6° |
| C12 | C08 | C09 | O11 | 22.0° | 83.3° |
| C08 | C12 | C13 | C16 | 120.4° | 119.3° |
| C08 | C12 | C13 | H121 | 122.6° | 121.4° |
| C08 | C12 | C16 | H121 | 122.8° | 121.4° |
| C08 | C12 | C13 | C14 | 164.7° | 119.3° |
| C08 | C12 | C16 | C15 | 159.9° | 142.9° |
| C08 | C12 | C13 | H131 | 76.6° | 121.4° |
| C08 | C12 | C13 | H132 | 45.9° | 0.0° |
| C08 | C12 | C16 | H161 | 40.8° | 24.2° |
| C08 | C12 | C16 | H162 | 81.0° | 98.4° |
| C09 | N10 | C17 | H101 | 180.0° | 180.0° |
| C09 | N10 | C17 | C18 | 148.2° | 144.8° |
| C09 | N10 | C17 | C22 | 30.0° | 35.5° |
| N10 | C09 | C08 | H081 | 40.5° | 23.4° |
| O11 | C09 | N10 | C17 | 0.3° | 2.8° |
| O11 | C09 | C08 | H081 | 141.1° | 156.7° |
| O11 | C09 | N10 | H101 | 179.7° | 177.2° |
| N10 | C17 | C18 | C22 | 178.3° | 179.7° |
| N10 | C17 | C18 | N19 | 179.4° | 180.0° |
| N10 | C17 | C22 | N21 | 179.2° | 179.7° |
| N10 | C17 | C18 | H181 | 0.6° | 0.1° |
| N10 | C17 | C22 | H221 | 0.7° | 0.1° |
| C13 | C12 | C16 | H121 | 117.0° | 119.3° |
| C12 | C13 | C14 | H131 | 118.7° | 119.4° |
| C12 | C13 | C14 | H132 | 118.8° | 119.3° |
| C12 | C13 | C14 | C15 | 32.4° | 23.6° |
| C13 | C12 | C16 | C15 | 39.6° | 23.6° |
| C13 | C12 | C08 | H081 | 50.0° | 58.8° |
| C12 | C13 | H131 | H132 | 123.6° | 121.4° |
| C12 | C13 | C14 | H141 | 87.0° | 142.3° |
| C12 | C13 | C14 | H142 | 151.9° | 95.0° |
| C13 | C12 | C16 | H161 | 79.5° | 95.1° |
| C13 | C12 | C16 | H162 | 158.7° | 142.3° |
| C16 | C12 | C13 | C14 | 44.3° | 0.0° |
| C12 | C16 | C15 | C14 | 19.3° | 37.9° |
| C12 | C16 | C15 | H161 | 119.1° | 118.7° |
| C12 | C16 | C15 | H162 | 119.1° | 118.7° |
| C16 | C12 | C08 | H081 | 64.5° | 58.4° |
| C16 | C12 | C13 | H131 | 163.1° | 119.3° |
| C16 | C12 | C13 | H132 | 74.4° | 119.3° |
| C12 | C16 | C15 | H151 | 100.1° | 80.4° |
| C12 | C16 | C15 | H152 | 138.8° | 156.2° |
| C12 | C16 | H161 | H162 | 122.6° | 122.6° |
| C13 | C14 | C15 | H141 | 119.5° | 118.7° |
| C13 | C14 | C15 | H142 | 119.4° | 118.7° |
| C13 | C14 | C15 | C16 | 8.2° | 37.9° |
| C14 | C13 | C12 | H121 | 72.7° | 119.4° |
| C14 | C13 | H131 | H132 | 123.6° | 121.4° |
| C13 | C14 | H141 | H142 | 121.6° | 122.6° |
| C13 | C14 | C15 | H151 | 127.6° | 80.4° |
| C13 | C14 | C15 | H152 | 111.3° | 156.3° |
| C14 | C15 | C16 | H151 | 119.4° | 118.3° |
| C14 | C15 | C16 | H152 | 119.5° | 118.3° |
| C15 | C14 | C13 | H131 | 151.2° | 95.7° |
| C15 | C14 | C13 | H132 | 86.3° | 142.9° |
| C15 | C14 | H141 | H142 | 121.6° | 122.6° |
| C14 | C15 | H151 | H152 | 121.6° | 123.3° |
| C14 | C15 | C16 | H161 | 99.8° | 80.7° |
| C14 | C15 | C16 | H162 | 138.4° | 156.6° |
| C15 | C16 | C12 | H121 | 77.4° | 95.7° |
| C16 | C15 | C14 | H141 | 111.3° | 156.7° |
| C16 | C15 | C14 | H142 | 127.6° | 80.7° |
| C16 | C15 | H151 | H152 | 121.7° | 123.3° |
| C15 | C16 | H161 | H162 | 122.5° | 122.6° |
| C17 | C18 | N19 | H181 | 180.0° | 179.9° |
| C17 | C18 | N19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C22 | N21 | 1.1° | 0.6° |
| C18 | C17 | N10 | H101 | 31.8° | 35.2° |
| C18 | C17 | C22 | H221 | 178.8° | 179.7° |
| C22 | C17 | C18 | N19 | 1.1° | 0.4° |
| C17 | C22 | N21 | C20 | 0.1° | 0.6° |
| C17 | C22 | N21 | H221 | 180.0° | 179.6° |
| C22 | C17 | N10 | H101 | 150.0° | 144.5° |
| C22 | C17 | C18 | H181 | 178.9° | 179.7° |
| C18 | N19 | C20 | N21 | 1.1° | 0.1° |
| C18 | N19 | C20 | C23 | 179.4° | 180.0° |
| N19 | C20 | N21 | C23 | 179.4° | 179.9° |
| N19 | C20 | N21 | C22 | 1.0° | 0.4° |
| N19 | C20 | C23 | N24 | 145.7° | 180.0° |
| C20 | N19 | C18 | H181 | 180.0° | 180.0° |
| N19 | C20 | C23 | H231 | 34.3° | 0.1° |
| N21 | C20 | C23 | N24 | 34.9° | 0.1° |
| C20 | N21 | C22 | H221 | 179.9° | 179.7° |
| N21 | C20 | C23 | H231 | 145.1° | 180.0° |
| C23 | C20 | N21 | C22 | 179.5° | 179.7° |
| C20 | C23 | N24 | H231 | 180.0° | 180.0° |
| C20 | C23 | N24 | H241 | 180.0° | 180.0° |
| H021 | C02 | C03 | H031 | 1.4° | 0.0° |
| H051 | C05 | C06 | H061 | 0.5° | 0.1° |
| H081 | C08 | C12 | H121 | 172.7° | 179.8° |
| H121 | C12 | C13 | H131 | 46.1° | 0.0° |
| H121 | C12 | C13 | H132 | 168.6° | 121.4° |
| H121 | C12 | C16 | H161 | 163.5° | 145.6° |
| H121 | C12 | C16 | H162 | 41.7° | 23.0° |
| H131 | C13 | C14 | H141 | 31.7° | 22.9° |
| H131 | C13 | C14 | H142 | 89.3° | 145.6° |
| H132 | C13 | C14 | H141 | 154.2° | 98.4° |
| H132 | C13 | C14 | H142 | 33.2° | 24.2° |
| H141 | C14 | C15 | H151 | 8.2° | 38.3° |
| H141 | C14 | C15 | H152 | 129.3° | 85.0° |
| H142 | C14 | C15 | H151 | 112.9° | 160.9° |
| H142 | C14 | C15 | H152 | 8.2° | 37.6° |
| H151 | C15 | C16 | H161 | 140.8° | 160.9° |
| H151 | C15 | C16 | H162 | 19.0° | 38.3° |
| H152 | C15 | C16 | H161 | 19.7° | 37.6° |
| H152 | C15 | C16 | H162 | 102.1° | 85.0° |
| H231 | C23 | N24 | H241 | 0.0° | 0.0° |
