A1CT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| O04 | N03 | sing | 1.42Å | 1.45Å | |
| N03 | C02 | sing | 1.35Å | 1.49Å | |
| C05 | C02 | sing | 1.51Å | 1.51Å | |
| C07 | N06 | sing | 1.35Å | 1.48Å | |
| C09 | C08 | sing | 1.53Å | 1.56Å | |
| C10 | C09 | sing | 1.53Å | 1.49Å | |
| C11 | C09 | sing | 1.53Å | 1.51Å | |
| C12 | C09 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| O13 | C07 | doub | 1.21Å | 1.19Å | |
| N06 | C05 | sing | 1.46Å | 1.44Å | |
| C14 | C05 | sing | 1.51Å | 1.57Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | S18 | sing | 1.71Å | 1.66Å | Aromatic |
| N20 | C19 | doub | 1.28Å | 1.38Å | Aromatic |
| S18 | C17 | sing | 1.76Å | 1.67Å | Aromatic |
| C21 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C22 | sing | 1.36Å | 1.35Å | Aromatic |
| N20 | C21 | sing | 1.35Å | 1.44Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | 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 | 121.0° | 120.0° |
| O01 | C02 | C05 | 119.7° | 120.0° |
| O04 | N03 | C02 | 120.5° | 120.0° |
| O04 | N03 | H031 | 119.8° | 120.0° |
| N03 | O04 | H041 | 109.5° | 114.0° |
| N03 | C02 | C05 | 119.4° | 120.0° |
| C02 | N03 | H031 | 119.7° | 120.0° |
| C02 | C05 | N06 | 108.8° | 109.5° |
| C02 | C05 | C14 | 111.9° | 109.4° |
| C02 | C05 | H051 | 106.6° | 109.5° |
| N06 | C07 | C08 | 119.4° | 120.0° |
| N06 | C07 | O13 | 120.4° | 120.0° |
| C07 | N06 | C05 | 120.4° | 120.0° |
| C07 | N06 | H061 | 119.8° | 120.0° |
| C08 | C09 | C10 | 109.6° | 109.4° |
| C08 | C09 | C11 | 111.0° | 109.5° |
| C08 | C09 | C12 | 109.3° | 109.4° |
| C09 | C08 | C07 | 111.6° | 109.4° |
| C09 | C08 | H081 | 108.9° | 109.5° |
| C09 | C08 | H082 | 108.9° | 109.5° |
| C10 | C09 | C11 | 108.9° | 109.5° |
| C10 | C09 | C12 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.4° |
| C09 | C10 | H103 | 109.4° | 109.4° |
| C11 | C09 | C12 | 108.6° | 109.5° |
| C09 | C11 | H111 | 109.5° | 109.4° |
| C09 | C11 | H112 | 109.5° | 109.5° |
| C09 | C11 | H113 | 109.5° | 109.5° |
| C09 | C12 | H121 | 109.5° | 109.5° |
| C09 | C12 | H122 | 109.5° | 109.5° |
| C09 | C12 | H123 | 109.4° | 109.5° |
| C08 | C07 | O13 | 120.2° | 120.0° |
| C07 | C08 | H081 | 109.0° | 109.5° |
| C07 | C08 | H082 | 109.0° | 109.4° |
| N06 | C05 | C14 | 115.7° | 109.5° |
| N06 | C05 | H051 | 107.4° | 109.4° |
| C05 | N06 | H061 | 119.8° | 120.0° |
| C05 | C14 | C15 | 117.9° | 119.6° |
| C05 | C14 | C22 | 122.2° | 119.6° |
| C14 | C05 | H051 | 105.9° | 109.5° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C15 | C14 | C22 | 119.9° | 120.8° |
| C14 | C15 | H151 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C16 | C15 | H151 | 119.7° | 119.9° |
| C15 | C16 | H161 | 120.2° | 120.0° |
| C16 | C17 | S18 | 134.3° | 131.7° |
| C16 | C17 | C21 | 120.1° | 120.3° |
| C17 | C16 | H161 | 120.2° | 120.0° |
| S18 | C19 | N20 | 109.3° | 111.6° |
| C19 | S18 | C17 | 98.6° | 90.8° |
| S18 | C19 | H191 | 125.3° | 124.2° |
| C19 | N20 | C21 | 109.9° | 117.8° |
| N20 | C19 | H191 | 125.3° | 124.2° |
| S18 | C17 | C21 | 105.7° | 108.0° |
| C17 | C21 | C22 | 120.4° | 118.5° |
| C17 | C21 | N20 | 116.5° | 111.8° |
| C21 | C22 | C14 | 119.5° | 120.4° |
| C22 | C21 | N20 | 123.1° | 129.7° |
| C21 | C22 | H221 | 120.3° | 119.8° |
| C14 | C22 | H221 | 120.3° | 119.8° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.6° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N03 | O04 | 0.4° | 0.0° |
| O01 | C02 | N03 | C05 | 179.3° | 180.0° |
| O01 | C02 | C05 | N06 | 58.4° | 0.0° |
| O01 | C02 | C05 | C14 | 70.7° | 120.1° |
| O01 | C02 | C05 | H051 | 173.9° | 120.0° |
| O01 | C02 | N03 | H031 | 179.6° | 180.0° |
| O04 | N03 | C02 | H031 | 180.0° | 180.0° |
| O04 | N03 | C02 | C05 | 179.7° | 180.0° |
| N03 | C02 | C05 | N06 | 121.0° | 180.0° |
| N03 | C02 | C05 | C14 | 109.9° | 60.0° |
| N03 | C02 | C05 | H051 | 5.5° | 60.0° |
| C02 | N03 | O04 | H041 | 0.1° | 180.0° |
| C02 | C05 | N06 | C07 | 154.9° | 85.0° |
| C02 | C05 | N06 | C14 | 127.0° | 120.0° |
| C02 | C05 | N06 | H051 | 115.0° | 120.0° |
| C02 | C05 | C14 | H051 | 115.8° | 120.0° |
| C02 | C05 | C14 | C15 | 62.9° | 80.1° |
| C02 | C05 | C14 | C22 | 117.0° | 100.0° |
| C05 | C02 | N03 | H031 | 0.3° | 0.1° |
| C02 | C05 | N06 | H061 | 25.1° | 95.0° |
| N06 | C07 | C08 | C09 | 79.6° | 180.0° |
| N06 | C07 | C08 | O13 | 179.7° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 179.9° |
| C07 | N06 | C05 | C14 | 78.2° | 155.0° |
| C07 | N06 | C05 | H051 | 39.9° | 35.0° |
| N06 | C07 | C08 | H081 | 40.7° | 60.0° |
| N06 | C07 | C08 | H082 | 160.1° | 60.0° |
| C08 | C09 | C10 | C11 | 121.6° | 120.0° |
| C08 | C09 | C10 | C12 | 119.8° | 119.9° |
| C08 | C09 | C11 | C12 | 120.1° | 120.0° |
| C09 | C08 | C07 | H081 | 120.3° | 120.0° |
| C09 | C08 | C07 | H082 | 120.3° | 119.9° |
| C09 | C08 | C07 | O13 | 100.7° | 0.0° |
| C08 | C09 | C10 | H101 | 180.0° | 60.0° |
| C08 | C09 | C10 | H102 | 60.0° | 180.0° |
| C08 | C09 | C10 | H103 | 60.0° | 60.1° |
| C09 | C08 | H081 | H082 | 119.0° | 120.0° |
| C08 | C09 | C11 | H111 | 180.0° | 179.9° |
| C08 | C09 | C11 | H112 | 60.0° | 60.0° |
| C08 | C09 | C11 | H113 | 60.0° | 60.0° |
| C08 | C09 | C12 | H121 | 180.0° | 60.0° |
| C08 | C09 | C12 | H122 | 60.0° | 60.0° |
| C08 | C09 | C12 | H123 | 60.0° | 180.0° |
| C10 | C09 | C11 | C12 | 119.2° | 120.0° |
| C10 | C09 | C08 | C07 | 152.6° | 60.1° |
| C09 | C10 | H101 | H102 | 120.0° | 119.9° |
| C09 | C10 | H101 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H103 | 120.0° | 119.9° |
| C10 | C09 | C08 | H081 | 87.1° | 60.0° |
| C10 | C09 | C08 | H082 | 32.3° | 180.0° |
| C10 | C09 | C11 | H111 | 59.3° | 60.1° |
| C10 | C09 | C11 | H112 | 179.3° | 180.0° |
| C10 | C09 | C11 | H113 | 60.7° | 60.0° |
| C10 | C09 | C12 | H121 | 60.0° | 60.0° |
| C10 | C09 | C12 | H122 | 60.0° | 179.9° |
| C10 | C09 | C12 | H123 | 180.0° | 60.0° |
| C11 | C09 | C08 | C07 | 32.3° | 60.0° |
| C11 | C09 | C10 | H101 | 58.4° | 180.0° |
| C11 | C09 | C10 | H102 | 61.6° | 60.0° |
| C11 | C09 | C10 | H103 | 178.4° | 59.9° |
| C11 | C09 | C08 | H081 | 152.6° | 180.0° |
| C11 | C09 | C08 | H082 | 88.1° | 59.9° |
| C09 | C11 | H111 | H112 | 120.0° | 120.0° |
| C09 | C11 | H111 | H113 | 120.0° | 120.0° |
| C09 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C09 | C12 | H121 | 58.8° | 180.0° |
| C11 | C09 | C12 | H122 | 178.8° | 60.0° |
| C11 | C09 | C12 | H123 | 61.2° | 60.0° |
| C12 | C09 | C08 | C07 | 87.5° | 180.0° |
| C12 | C09 | C10 | H101 | 60.2° | 59.9° |
| C12 | C09 | C10 | H102 | 179.8° | 60.0° |
| C12 | C09 | C10 | H103 | 59.8° | 180.0° |
| C12 | C09 | C08 | H081 | 32.9° | 60.0° |
| C12 | C09 | C08 | H082 | 152.2° | 60.1° |
| C12 | C09 | C11 | H111 | 59.9° | 60.0° |
| C12 | C09 | C11 | H112 | 60.1° | 59.9° |
| C12 | C09 | C11 | H113 | 179.9° | 180.0° |
| C09 | C12 | H121 | H122 | 120.0° | 120.0° |
| C09 | C12 | H121 | H123 | 120.0° | 120.0° |
| C09 | C12 | H122 | H123 | 120.0° | 120.0° |
| C08 | C07 | N06 | C05 | 178.5° | 180.0° |
| C07 | C08 | H081 | H082 | 119.1° | 120.0° |
| C08 | C07 | N06 | H061 | 1.5° | 0.0° |
| O13 | C07 | N06 | C05 | 1.8° | 0.0° |
| O13 | C07 | C08 | H081 | 139.0° | 120.0° |
| O13 | C07 | C08 | H082 | 19.6° | 120.0° |
| O13 | C07 | N06 | H061 | 178.2° | 180.0° |
| N06 | C05 | C14 | H051 | 118.9° | 120.0° |
| N06 | C05 | C14 | C15 | 171.7° | 40.0° |
| N06 | C05 | C14 | C22 | 8.4° | 139.9° |
| C05 | C14 | C15 | C22 | 179.9° | 179.9° |
| C05 | C14 | C15 | C16 | 179.9° | 179.8° |
| C05 | C14 | C22 | C21 | 180.0° | 179.5° |
| C05 | C14 | C15 | H151 | 0.1° | 0.0° |
| C05 | C14 | C22 | H221 | 0.0° | 0.0° |
| C14 | C05 | N06 | H061 | 101.8° | 24.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C22 | C21 | 0.1° | 0.6° |
| C15 | C14 | C22 | H221 | 179.9° | 180.0° |
| C15 | C14 | C05 | H051 | 52.8° | 160.0° |
| C14 | C15 | C16 | H161 | 179.8° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | S18 | 179.9° | 179.9° |
| C15 | C16 | C17 | C21 | 0.1° | 0.1° |
| C16 | C15 | C14 | C22 | 0.2° | 0.3° |
| C16 | C17 | S18 | C19 | 180.0° | 179.9° |
| C16 | C17 | S18 | C21 | 180.0° | 179.9° |
| C16 | C17 | C21 | C22 | 0.1° | 0.2° |
| C16 | C17 | C21 | N20 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.8° | 179.7° |
| S18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C19 | S18 | C17 | C21 | 0.0° | 0.1° |
| S18 | C19 | N20 | C21 | 0.1° | 0.0° |
| N20 | C19 | S18 | C17 | 0.0° | 0.0° |
| C19 | N20 | C21 | C17 | 0.1° | 0.0° |
| C19 | N20 | C21 | C22 | 180.0° | 179.7° |
| S18 | C17 | C21 | C22 | 179.9° | 179.7° |
| S18 | C17 | C21 | N20 | 0.0° | 0.1° |
| S18 | C17 | C16 | H161 | 0.1° | 0.1° |
| C17 | S18 | C19 | H191 | 180.0° | 180.0° |
| C17 | C21 | C22 | N20 | 179.9° | 179.7° |
| C17 | C21 | C22 | C14 | 0.0° | 0.5° |
| C17 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C17 | C16 | H161 | 179.9° | 180.0° |
| C21 | C22 | C14 | H221 | 180.0° | 179.4° |
| C14 | C22 | C21 | N20 | 179.9° | 179.8° |
| C22 | C14 | C15 | H151 | 179.8° | 179.9° |
| C22 | C14 | C05 | H051 | 127.3° | 20.0° |
| N20 | C21 | C22 | H221 | 0.0° | 0.3° |
| C21 | N20 | C19 | H191 | 179.9° | 180.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| H151 | C15 | C16 | H161 | 0.2° | 0.2° |
| H051 | C05 | N06 | H061 | 140.1° | 144.9° |
| H111 | C11 | H112 | H113 | 120.0° | 120.1° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H031 | N03 | O04 | H041 | 179.9° | 0.0° |
