A1EX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.51Å | |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| CL08 | C07 | sing | 1.74Å | 1.78Å | |
| C09 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.63Å | |
| C11 | C02 | sing | 1.53Å | 1.45Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N13 | C12 | sing | 1.47Å | 1.54Å | |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.46Å | 1.45Å | Aromatic |
| C21 | C20 | doub | 1.34Å | 1.42Å | Aromatic |
| O22 | C21 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.46Å | |
| C23 | N13 | sing | 1.47Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C02 | C24 | sing | 1.53Å | 1.48Å | |
| C04 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.44Å | Aromatic |
| C18 | O22 | sing | 1.34Å | 1.39Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 86.2° | 109.5° |
| N01 | C02 | C11 | 85.4° | 109.5° |
| N01 | C02 | C24 | 94.9° | 109.5° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C03 | C04 | C05 | 123.3° | 120.0° |
| C04 | C03 | C02 | 103.4° | 109.5° |
| C03 | C04 | C10 | 116.1° | 120.0° |
| C04 | C03 | H031 | 111.0° | 109.5° |
| C04 | C03 | H032 | 110.9° | 109.4° |
| C04 | C05 | C06 | 120.1° | 120.0° |
| C05 | C04 | C10 | 120.5° | 120.0° |
| C04 | C05 | H051 | 119.9° | 120.0° |
| C05 | C06 | C07 | 118.0° | 120.0° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C05 | C06 | H061 | 121.0° | 120.0° |
| C06 | C07 | CL08 | 122.7° | 120.0° |
| C06 | C07 | C09 | 121.6° | 119.9° |
| C07 | C06 | H061 | 121.0° | 119.9° |
| CL08 | C07 | C09 | 115.7° | 120.0° |
| C07 | C09 | C10 | 120.3° | 120.0° |
| C07 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C04 | 119.5° | 120.0° |
| C10 | C09 | H091 | 119.8° | 120.0° |
| C09 | C10 | H101 | 120.3° | 120.0° |
| C03 | C02 | C11 | 123.4° | 109.6° |
| C03 | C02 | C24 | 117.1° | 109.5° |
| C02 | C03 | H031 | 111.0° | 109.5° |
| C02 | C03 | H032 | 111.0° | 109.5° |
| C02 | C11 | C12 | 110.7° | 109.3° |
| C11 | C02 | C24 | 119.4° | 109.1° |
| C02 | C11 | H112 | 109.2° | 109.5° |
| C02 | C11 | H111 | 109.2° | 109.5° |
| C11 | C12 | N13 | 115.6° | 109.5° |
| C12 | C11 | H112 | 109.2° | 109.5° |
| C12 | C11 | H111 | 109.1° | 109.5° |
| C11 | C12 | H122 | 107.9° | 109.5° |
| C11 | C12 | H121 | 107.9° | 109.5° |
| C12 | N13 | C14 | 117.3° | 111.0° |
| C12 | N13 | C23 | 112.1° | 111.2° |
| N13 | C12 | H122 | 107.9° | 109.4° |
| N13 | C12 | H121 | 107.9° | 109.5° |
| C14 | N15 | C16 | 122.1° | 121.9° |
| N15 | C14 | N13 | 117.3° | 120.0° |
| N15 | C14 | C19 | 120.4° | 119.8° |
| N15 | C16 | C17 | 120.7° | 121.8° |
| N15 | C16 | H161 | 119.7° | 119.0° |
| C16 | C17 | C18 | 120.0° | 119.2° |
| C17 | C16 | H161 | 119.7° | 119.2° |
| C16 | C17 | H171 | 120.0° | 120.4° |
| C17 | C18 | C19 | 117.2° | 118.0° |
| C17 | C18 | O22 | 132.1° | 134.6° |
| C18 | C17 | H171 | 120.0° | 120.4° |
| C18 | C19 | C20 | 103.5° | 105.5° |
| C18 | C19 | C14 | 119.5° | 119.2° |
| C19 | C18 | O22 | 110.7° | 107.4° |
| C19 | C20 | C21 | 108.4° | 106.2° |
| C20 | C19 | C14 | 136.9° | 135.3° |
| C19 | C20 | H201 | 125.8° | 126.9° |
| C20 | C21 | O22 | 108.3° | 110.1° |
| C21 | C20 | H201 | 125.8° | 126.9° |
| C20 | C21 | H211 | 125.8° | 124.9° |
| C21 | O22 | C18 | 109.1° | 110.9° |
| O22 | C21 | H211 | 125.9° | 125.0° |
| C14 | N13 | C23 | 119.9° | 111.0° |
| N13 | C14 | C19 | 122.3° | 120.1° |
| N13 | C23 | C24 | 120.0° | 109.5° |
| N13 | C23 | H231 | 106.8° | 109.5° |
| N13 | C23 | H232 | 106.8° | 109.5° |
| C23 | C24 | C02 | 118.8° | 109.3° |
| C24 | C23 | H231 | 106.8° | 109.5° |
| C24 | C23 | H232 | 106.8° | 109.5° |
| C23 | C24 | H241 | 107.1° | 109.5° |
| C23 | C24 | H242 | 107.1° | 109.5° |
| C02 | C24 | H241 | 107.1° | 109.5° |
| C02 | C24 | H242 | 107.1° | 109.6° |
| C04 | C10 | H101 | 120.2° | 120.0° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.4° |
| H231 | C23 | H232 | 109.4° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H011 | N01 | H012 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C04 | 171.0° | 55.0° |
| N01 | C02 | C03 | C11 | 82.0° | 120.1° |
| N01 | C02 | C03 | C24 | 93.6° | 120.2° |
| N01 | C02 | C11 | C24 | 93.1° | 119.9° |
| N01 | C02 | C11 | C12 | 136.5° | 177.6° |
| N01 | C02 | C24 | C23 | 103.8° | 177.6° |
| N01 | C02 | C03 | H031 | 52.0° | 65.0° |
| N01 | C02 | C03 | H032 | 69.9° | 174.9° |
| N01 | C02 | C11 | H112 | 16.3° | 57.6° |
| N01 | C02 | C11 | H111 | 103.3° | 62.4° |
| N01 | C02 | C24 | H241 | 17.5° | 62.5° |
| N01 | C02 | C24 | H242 | 134.8° | 57.6° |
| C02 | N01 | H011 | H012 | 120.0° | 124.0° |
| C03 | C04 | C05 | C10 | 178.1° | 179.7° |
| C03 | C04 | C05 | C06 | 179.1° | 179.9° |
| C03 | C04 | C10 | C09 | 178.4° | 179.8° |
| C04 | C03 | C02 | H031 | 119.0° | 120.0° |
| C04 | C03 | C02 | H032 | 119.0° | 119.9° |
| C04 | C03 | C02 | C11 | 107.0° | 65.1° |
| C04 | C03 | C02 | C24 | 77.5° | 175.2° |
| C04 | C03 | H031 | H032 | 122.8° | 119.9° |
| C03 | C04 | C05 | H051 | 0.9° | 0.1° |
| C03 | C04 | C10 | H101 | 1.5° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.0° | 0.1° |
| C05 | C04 | C10 | C09 | 0.2° | 0.5° |
| C05 | C04 | C03 | C02 | 81.4° | 89.7° |
| C05 | C04 | C03 | H031 | 37.6° | 150.2° |
| C05 | C04 | C03 | H032 | 159.5° | 30.3° |
| C04 | C05 | C06 | H061 | 179.0° | 180.0° |
| C05 | C04 | C10 | H101 | 179.7° | 179.7° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | CL08 | 179.8° | 180.0° |
| C05 | C06 | C07 | C09 | 0.2° | 0.1° |
| C06 | C05 | C04 | C10 | 1.0° | 0.2° |
| C06 | C07 | CL08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C09 | C10 | 0.6° | 0.2° |
| C07 | C06 | C05 | H051 | 179.0° | 179.9° |
| C06 | C07 | C09 | H091 | 179.4° | 180.0° |
| CL08 | C07 | C09 | C10 | 179.4° | 179.7° |
| CL08 | C07 | C06 | H061 | 0.2° | 0.0° |
| CL08 | C07 | C09 | H091 | 0.6° | 0.0° |
| C07 | C09 | C10 | H091 | 180.0° | 179.8° |
| C07 | C09 | C10 | C04 | 0.6° | 0.5° |
| C09 | C07 | C06 | H061 | 179.8° | 180.0° |
| C07 | C09 | C10 | H101 | 179.5° | 179.7° |
| C09 | C10 | C04 | H101 | 180.0° | 179.8° |
| C03 | C02 | C11 | C24 | 175.5° | 120.0° |
| C03 | C02 | C11 | C12 | 141.2° | 62.3° |
| C03 | C02 | C24 | C23 | 168.0° | 62.3° |
| C02 | C03 | C04 | C10 | 96.7° | 90.0° |
| C02 | C03 | H031 | H032 | 122.8° | 120.0° |
| C03 | C02 | C11 | H112 | 98.6° | 177.8° |
| C03 | C02 | C11 | H111 | 21.0° | 57.7° |
| C03 | C02 | C24 | H241 | 70.7° | 57.6° |
| C03 | C02 | C24 | H242 | 46.6° | 177.7° |
| C03 | C02 | N01 | H011 | 180.0° | 59.9° |
| C03 | C02 | N01 | H012 | 60.0° | 176.2° |
| C02 | C11 | C12 | H112 | 120.2° | 120.0° |
| C02 | C11 | C12 | H111 | 120.2° | 120.0° |
| C02 | C11 | C12 | N13 | 57.3° | 59.2° |
| C11 | C02 | C24 | C23 | 16.3° | 57.7° |
| C11 | C02 | C03 | H031 | 134.0° | 174.8° |
| C11 | C02 | C03 | H032 | 12.1° | 54.8° |
| C02 | C11 | H112 | H111 | 119.4° | 120.1° |
| C02 | C11 | C12 | H122 | 178.2° | 179.2° |
| C02 | C11 | C12 | H121 | 63.6° | 60.8° |
| C11 | C02 | C24 | H241 | 105.0° | 177.6° |
| C11 | C02 | C24 | H242 | 137.6° | 62.3° |
| C11 | C02 | N01 | H011 | 56.1° | 60.3° |
| C11 | C02 | N01 | H012 | 176.1° | 63.7° |
| C11 | C12 | N13 | H122 | 120.9° | 120.0° |
| C11 | C12 | N13 | H121 | 120.9° | 120.0° |
| C11 | C12 | N13 | C14 | 174.0° | 174.1° |
| C11 | C12 | N13 | C23 | 41.4° | 61.8° |
| C12 | C11 | C02 | C24 | 43.4° | 57.7° |
| C12 | C11 | H112 | H111 | 119.4° | 120.1° |
| C11 | C12 | H122 | H121 | 117.2° | 120.0° |
| C12 | N13 | C14 | N15 | 7.0° | 124.5° |
| C12 | N13 | C14 | C23 | 141.7° | 124.2° |
| C12 | N13 | C23 | C24 | 12.8° | 61.7° |
| C12 | N13 | C14 | C19 | 172.7° | 55.8° |
| N13 | C12 | C11 | H112 | 62.9° | 60.8° |
| N13 | C12 | C11 | H111 | 177.5° | 179.2° |
| N13 | C12 | H122 | H121 | 117.2° | 119.9° |
| C12 | N13 | C23 | H231 | 134.3° | 58.3° |
| C12 | N13 | C23 | H232 | 108.7° | 178.2° |
| C14 | N15 | C16 | C17 | 0.3° | 0.0° |
| N15 | C14 | C19 | C18 | 1.0° | 0.3° |
| N15 | C14 | C19 | C20 | 179.0° | 179.7° |
| N15 | C14 | N13 | C19 | 179.7° | 179.7° |
| N15 | C14 | N13 | C23 | 134.7° | 0.3° |
| C14 | N15 | C16 | H161 | 179.7° | 180.0° |
| N15 | C16 | C17 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 1.2° | 0.3° |
| C16 | N15 | C14 | N13 | 178.3° | 180.0° |
| C16 | N15 | C14 | C19 | 1.5° | 0.3° |
| N15 | C16 | C17 | H171 | 178.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 1.6° | 0.3° |
| C16 | C17 | C18 | O22 | 179.9° | 179.8° |
| C17 | C18 | C19 | O22 | 178.9° | 180.0° |
| C17 | C18 | C19 | C20 | 178.1° | 180.0° |
| C17 | C18 | O22 | C21 | 177.8° | 180.0° |
| C17 | C18 | C19 | C14 | 0.5° | 0.0° |
| C18 | C17 | C16 | H161 | 178.7° | 179.7° |
| C18 | C19 | C20 | C14 | 178.2° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | O22 | C21 | 0.9° | 0.0° |
| C18 | C19 | C14 | N13 | 178.7° | 180.0° |
| C19 | C18 | C17 | H171 | 178.4° | 180.0° |
| C18 | C19 | C20 | H201 | 179.7° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | O22 | 0.2° | 0.0° |
| C20 | C19 | C14 | N13 | 0.7° | 0.0° |
| C20 | C19 | C18 | O22 | 0.7° | 0.0° |
| C19 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C21 | O22 | H211 | 180.0° | 180.0° |
| C21 | C20 | C19 | C14 | 178.6° | 180.0° |
| C20 | C21 | O22 | C18 | 0.6° | 0.0° |
| O22 | C21 | C20 | H201 | 179.8° | 180.0° |
| C14 | N13 | C23 | C24 | 156.4° | 174.2° |
| C14 | N13 | C12 | H122 | 53.1° | 54.1° |
| C14 | N13 | C12 | H121 | 65.1° | 65.8° |
| C14 | N13 | C23 | H231 | 82.1° | 65.8° |
| C14 | N13 | C23 | H232 | 34.9° | 54.2° |
| N13 | C23 | C24 | H231 | 121.5° | 120.0° |
| N13 | C23 | C24 | H232 | 121.5° | 120.0° |
| N13 | C23 | C24 | C02 | 0.1° | 59.2° |
| C23 | N13 | C14 | C19 | 45.6° | 180.0° |
| C23 | N13 | C12 | H122 | 162.3° | 178.2° |
| C23 | N13 | C12 | H121 | 79.5° | 58.3° |
| N13 | C23 | H231 | H232 | 115.2° | 120.0° |
| N13 | C23 | C24 | H241 | 121.3° | 179.2° |
| N13 | C23 | C24 | H242 | 121.4° | 60.8° |
| C23 | C24 | C02 | H241 | 121.3° | 119.9° |
| C23 | C24 | C02 | H242 | 121.3° | 120.0° |
| C24 | C23 | H231 | H232 | 115.2° | 120.0° |
| C23 | C24 | H241 | H242 | 115.8° | 120.0° |
| C24 | C02 | C03 | H031 | 41.6° | 55.1° |
| C24 | C02 | C03 | H032 | 163.5° | 64.9° |
| C24 | C02 | C11 | H112 | 76.8° | 62.3° |
| C24 | C02 | C11 | H111 | 163.5° | 177.6° |
| C02 | C24 | C23 | H231 | 121.6° | 60.8° |
| C02 | C24 | C23 | H232 | 121.4° | 179.2° |
| C02 | C24 | H241 | H242 | 115.8° | 120.2° |
| C24 | C02 | N01 | H011 | 63.1° | 180.0° |
| C24 | C02 | N01 | H012 | 56.9° | 56.0° |
| C10 | C04 | C03 | H031 | 144.2° | 30.1° |
| C10 | C04 | C03 | H032 | 22.3° | 150.0° |
| C10 | C04 | C05 | H051 | 179.0° | 179.8° |
| C04 | C10 | C09 | H091 | 179.4° | 179.7° |
| C14 | C19 | C18 | O22 | 179.3° | 180.0° |
| C14 | C19 | C20 | H201 | 1.4° | 0.0° |
| O22 | C18 | C17 | H171 | 0.2° | 0.1° |
| C18 | O22 | C21 | H211 | 179.4° | 179.9° |
| H051 | C05 | C06 | H061 | 1.0° | 0.0° |
| H091 | C09 | C10 | H101 | 0.6° | 0.1° |
| H112 | C11 | C12 | H122 | 58.0° | 59.2° |
| H112 | C11 | C12 | H121 | 176.2° | 179.2° |
| H111 | C11 | C12 | H122 | 61.6° | 60.8° |
| H111 | C11 | C12 | H121 | 56.6° | 59.1° |
| H161 | C16 | C17 | H171 | 1.3° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.1° |
| H231 | C23 | C24 | H241 | 0.2° | 59.1° |
| H231 | C23 | C24 | H242 | 117.1° | 179.1° |
| H232 | C23 | C24 | H241 | 117.2° | 60.8° |
| H232 | C23 | C24 | H242 | 0.1° | 59.2° |
