A1CTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| O04 | N03 | sing | 1.42Å | 1.40Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C05 | C02 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C09 | sing | 1.42Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| N16 | C05 | sing | 1.46Å | 1.45Å | |
| C17 | N16 | sing | 1.35Å | 1.45Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C22 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| O23 | C17 | doub | 1.21Å | 1.19Å | |
| C06 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.39Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N03 | 120.5° | 120.0° |
| O01 | C02 | C05 | 120.2° | 120.0° |
| O04 | N03 | C02 | 120.5° | 120.0° |
| O04 | N03 | H031 | 119.7° | 120.0° |
| N03 | O04 | H041 | 109.5° | 114.0° |
| N03 | C02 | C05 | 119.3° | 120.0° |
| C02 | N03 | H031 | 119.7° | 119.9° |
| C02 | C05 | C06 | 112.2° | 109.5° |
| C02 | C05 | N16 | 106.0° | 109.5° |
| C02 | C05 | H051 | 107.3° | 109.5° |
| C06 | C07 | C08 | 120.5° | 120.9° |
| C07 | C06 | C05 | 117.7° | 119.5° |
| C07 | C06 | C15 | 120.2° | 121.1° |
| C06 | C07 | H071 | 119.8° | 119.6° |
| C07 | C08 | C09 | 119.6° | 119.6° |
| C08 | C07 | H071 | 119.7° | 119.5° |
| C07 | C08 | H081 | 120.2° | 120.2° |
| C08 | C09 | C10 | 119.5° | 121.4° |
| C08 | C09 | C14 | 120.2° | 119.6° |
| C09 | C08 | H081 | 120.2° | 120.2° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | C09 | 120.0° | 118.1° |
| C11 | C10 | H101 | 120.0° | 121.0° |
| C10 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | N13 | 120.2° | 121.7° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | H121 | 119.9° | 119.2° |
| C12 | N13 | C14 | 120.2° | 121.3° |
| N13 | C12 | H121 | 119.9° | 119.1° |
| C10 | C09 | C14 | 120.3° | 119.0° |
| C09 | C10 | H101 | 120.0° | 120.9° |
| C09 | C14 | C15 | 120.3° | 119.1° |
| C09 | C14 | N13 | 119.5° | 119.8° |
| C14 | C15 | C06 | 119.3° | 119.7° |
| C15 | C14 | N13 | 120.2° | 121.1° |
| C14 | C15 | H151 | 120.4° | 120.1° |
| C06 | C05 | N16 | 115.7° | 109.5° |
| C05 | C06 | C15 | 122.1° | 119.4° |
| C06 | C05 | H051 | 107.2° | 109.5° |
| C05 | N16 | C17 | 117.5° | 120.1° |
| N16 | C05 | H051 | 108.2° | 109.5° |
| C05 | N16 | H161 | 121.3° | 120.0° |
| N16 | C17 | C18 | 120.4° | 120.0° |
| N16 | C17 | O23 | 119.3° | 119.9° |
| C17 | N16 | H161 | 121.3° | 119.9° |
| C18 | C19 | C20 | 109.9° | 109.5° |
| C18 | C19 | C21 | 109.5° | 109.5° |
| C18 | C19 | C22 | 111.1° | 109.4° |
| C19 | C18 | C17 | 111.0° | 109.4° |
| C19 | C18 | H181 | 109.1° | 109.5° |
| C19 | C18 | H182 | 109.1° | 109.5° |
| C20 | C19 | C21 | 109.2° | 109.5° |
| C20 | C19 | C22 | 108.2° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.4° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C21 | C19 | C22 | 108.8° | 109.5° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C19 | C22 | H221 | 109.5° | 109.5° |
| C19 | C22 | H222 | 109.5° | 109.5° |
| C19 | C22 | H223 | 109.5° | 109.5° |
| C18 | C17 | O23 | 120.2° | 120.1° |
| C17 | C18 | H181 | 109.1° | 109.4° |
| C17 | C18 | H182 | 109.1° | 109.5° |
| C06 | C15 | H151 | 120.4° | 120.2° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.4° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | O04 | 0.5° | 0.0° |
| O01 | C02 | N03 | C05 | 179.4° | 180.0° |
| O01 | C02 | C05 | C06 | 66.5° | 120.0° |
| O01 | C02 | C05 | N16 | 60.6° | 0.0° |
| O01 | C02 | C05 | H051 | 176.0° | 120.0° |
| O01 | C02 | N03 | H031 | 179.4° | 180.0° |
| O04 | N03 | C02 | H031 | 180.0° | 180.0° |
| O04 | N03 | C02 | C05 | 179.9° | 180.0° |
| N03 | C02 | C05 | C06 | 114.1° | 60.0° |
| N03 | C02 | C05 | N16 | 118.9° | 180.0° |
| N03 | C02 | C05 | H051 | 3.4° | 60.0° |
| C02 | N03 | O04 | H041 | 0.2° | 180.0° |
| C02 | C05 | C06 | C07 | 44.4° | 80.0° |
| C02 | C05 | C06 | N16 | 121.7° | 120.0° |
| C02 | C05 | C06 | H051 | 117.5° | 120.0° |
| C02 | C05 | N16 | H051 | 114.8° | 120.0° |
| C02 | C05 | N16 | C17 | 115.2° | 85.0° |
| C02 | C05 | C06 | C15 | 136.6° | 100.0° |
| C05 | C02 | N03 | H031 | 0.0° | 0.0° |
| C02 | C05 | N16 | H161 | 64.7° | 95.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.1° |
| C07 | C06 | C15 | C14 | 0.3° | 0.0° |
| C07 | C06 | C05 | C15 | 179.0° | 180.0° |
| C07 | C06 | C05 | N16 | 166.2° | 40.0° |
| C07 | C06 | C15 | H151 | 179.7° | 180.0° |
| C07 | C06 | C05 | H051 | 73.0° | 160.0° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C09 | C14 | 0.1° | 0.1° |
| C08 | C07 | C06 | C05 | 179.4° | 180.0° |
| C08 | C07 | C06 | C15 | 0.4° | 0.0° |
| C08 | C09 | C10 | C11 | 179.9° | 179.8° |
| C08 | C09 | C10 | C14 | 179.8° | 179.9° |
| C08 | C09 | C14 | C15 | 0.0° | 0.1° |
| C08 | C09 | C14 | N13 | 179.9° | 179.5° |
| C08 | C09 | C10 | H101 | 0.1° | 0.1° |
| C09 | C08 | C07 | H071 | 179.7° | 179.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.0° | 0.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C14 | 0.1° | 0.3° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C12 | N13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C12 | N13 | C14 | 0.0° | 0.3° |
| C12 | C11 | C10 | H101 | 180.0° | 179.7° |
| C12 | N13 | C14 | C09 | 0.1° | 0.6° |
| C12 | N13 | C14 | C15 | 179.9° | 180.0° |
| N13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C10 | C09 | C14 | C15 | 179.8° | 180.0° |
| C10 | C09 | C14 | N13 | 0.1° | 0.6° |
| C10 | C09 | C08 | H081 | 0.1° | 0.1° |
| C09 | C10 | C11 | H111 | 180.0° | 180.0° |
| C09 | C14 | C15 | N13 | 179.9° | 179.4° |
| C09 | C14 | C15 | C06 | 0.1° | 0.1° |
| C14 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C14 | C15 | H151 | 179.9° | 180.0° |
| C14 | C09 | C08 | H081 | 179.9° | 180.0° |
| C14 | C15 | C06 | C05 | 179.3° | 180.0° |
| C14 | C15 | C06 | H151 | 180.0° | 180.0° |
| C06 | C05 | N16 | H051 | 120.2° | 120.0° |
| C06 | C05 | N16 | C17 | 119.8° | 155.0° |
| C05 | C06 | C15 | H151 | 0.8° | 0.0° |
| C05 | C06 | C07 | H071 | 0.6° | 0.0° |
| C06 | C05 | N16 | H161 | 60.2° | 25.0° |
| C05 | N16 | C17 | H161 | 180.0° | 180.0° |
| C05 | N16 | C17 | C18 | 177.9° | 180.0° |
| C05 | N16 | C17 | O23 | 2.9° | 0.0° |
| N16 | C05 | C06 | C15 | 14.9° | 140.0° |
| N16 | C17 | C18 | C19 | 94.2° | 180.0° |
| N16 | C17 | C18 | O23 | 179.2° | 180.0° |
| C17 | N16 | C05 | H051 | 0.4° | 34.9° |
| N16 | C17 | C18 | H181 | 26.0° | 60.0° |
| N16 | C17 | C18 | H182 | 145.6° | 60.0° |
| C18 | C19 | C20 | C21 | 120.2° | 120.0° |
| C18 | C19 | C20 | C22 | 121.5° | 120.0° |
| C18 | C19 | C21 | C22 | 121.7° | 120.0° |
| C19 | C18 | C17 | H181 | 120.2° | 120.0° |
| C19 | C18 | C17 | H182 | 120.2° | 120.0° |
| C19 | C18 | C17 | O23 | 86.6° | 0.0° |
| C18 | C19 | C20 | H201 | 180.0° | 60.0° |
| C18 | C19 | C20 | H202 | 60.0° | 60.0° |
| C18 | C19 | C20 | H203 | 60.0° | 180.0° |
| C18 | C19 | C21 | H211 | 180.0° | 180.0° |
| C18 | C19 | C21 | H212 | 60.0° | 60.0° |
| C18 | C19 | C21 | H213 | 60.0° | 60.0° |
| C18 | C19 | C22 | H221 | 180.0° | 60.0° |
| C18 | C19 | C22 | H222 | 60.0° | 60.1° |
| C18 | C19 | C22 | H223 | 60.0° | 180.0° |
| C19 | C18 | H181 | H182 | 119.3° | 120.1° |
| C20 | C19 | C21 | C22 | 117.9° | 120.0° |
| C20 | C19 | C18 | C17 | 61.0° | 60.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | H211 | 59.5° | 60.0° |
| C20 | C19 | C21 | H212 | 179.5° | 180.0° |
| C20 | C19 | C21 | H213 | 60.5° | 60.0° |
| C20 | C19 | C22 | H221 | 59.2° | 59.9° |
| C20 | C19 | C22 | H222 | 60.8° | 180.0° |
| C20 | C19 | C22 | H223 | 179.2° | 60.0° |
| C20 | C19 | C18 | H181 | 59.2° | 60.0° |
| C20 | C19 | C18 | H182 | 178.8° | 180.0° |
| C21 | C19 | C18 | C17 | 179.0° | 60.0° |
| C21 | C19 | C20 | H201 | 59.8° | 60.0° |
| C21 | C19 | C20 | H202 | 60.2° | 180.0° |
| C21 | C19 | C20 | H203 | 179.8° | 60.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C19 | C22 | H221 | 59.4° | 180.0° |
| C21 | C19 | C22 | H222 | 179.4° | 59.9° |
| C21 | C19 | C22 | H223 | 60.6° | 60.0° |
| C21 | C19 | C18 | H181 | 60.8° | 180.0° |
| C21 | C19 | C18 | H182 | 58.8° | 60.0° |
| C22 | C19 | C18 | C17 | 58.8° | 180.0° |
| C22 | C19 | C20 | H201 | 58.5° | 180.0° |
| C22 | C19 | C20 | H202 | 178.5° | 60.0° |
| C22 | C19 | C20 | H203 | 61.6° | 60.0° |
| C22 | C19 | C21 | H211 | 58.4° | 60.0° |
| C22 | C19 | C21 | H212 | 61.6° | 60.0° |
| C22 | C19 | C21 | H213 | 178.4° | 180.0° |
| C19 | C22 | H221 | H222 | 120.0° | 120.1° |
| C19 | C22 | H221 | H223 | 120.0° | 120.0° |
| C19 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | C19 | C18 | H181 | 179.0° | 60.0° |
| C22 | C19 | C18 | H182 | 61.5° | 60.0° |
| C17 | C18 | H181 | H182 | 119.3° | 120.0° |
| C18 | C17 | N16 | H161 | 2.1° | 0.0° |
| O23 | C17 | C18 | H181 | 153.2° | 120.0° |
| O23 | C17 | C18 | H182 | 33.7° | 120.0° |
| O23 | C17 | N16 | H161 | 177.2° | 180.0° |
| C06 | C15 | C14 | N13 | 179.8° | 179.5° |
| C15 | C06 | C05 | H051 | 105.9° | 20.0° |
| C15 | C06 | C07 | H071 | 179.6° | 180.0° |
| N13 | C14 | C15 | H151 | 0.2° | 0.6° |
| C14 | N13 | C12 | H121 | 180.0° | 179.7° |
| H101 | C10 | C11 | H111 | 0.0° | 0.2° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 119.9° |
| H051 | C05 | N16 | H161 | 179.6° | 145.0° |
| H071 | C07 | C08 | H081 | 0.3° | 0.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
| H031 | N03 | O04 | H041 | 179.7° | 0.1° |
