A1CT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C04 | C03 | sing | 1.53Å | 1.56Å | |
| C05 | C04 | sing | 1.47Å | 1.53Å | |
| C06 | C05 | trip | 1.17Å | 1.21Å | |
| C07 | C06 | sing | 1.43Å | 1.46Å | |
| C08 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| N09 | C08 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | N09 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.54Å | |
| O14 | C13 | sing | 1.35Å | 1.25Å | |
| O15 | C13 | doub | 1.22Å | 1.25Å | |
| C07 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.2° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.0° | 109.5° |
| C01 | C02 | H022 | 107.0° | 109.5° |
| C02 | C03 | C04 | 117.1° | 109.5° |
| C03 | C02 | H021 | 107.0° | 109.5° |
| C03 | C02 | H022 | 107.0° | 109.5° |
| C02 | C03 | H031 | 107.5° | 109.5° |
| C02 | C03 | H032 | 107.5° | 109.5° |
| C03 | C04 | C05 | 117.0° | 109.4° |
| C04 | C03 | H031 | 107.5° | 109.5° |
| C04 | C03 | H032 | 107.5° | 109.4° |
| C03 | C04 | H041 | 107.6° | 109.5° |
| C03 | C04 | H042 | 107.6° | 109.4° |
| C04 | C05 | C06 | 179.6° | 180.0° |
| C05 | C04 | H041 | 107.6° | 109.5° |
| C05 | C04 | H042 | 107.6° | 109.4° |
| C05 | C06 | C07 | 176.9° | 180.0° |
| C06 | C07 | C08 | 122.8° | 120.4° |
| C06 | C07 | C12 | 121.4° | 120.5° |
| C07 | C08 | N09 | 126.9° | 120.9° |
| C08 | C07 | C12 | 115.8° | 119.1° |
| C07 | C08 | H081 | 116.6° | 119.6° |
| C08 | N09 | C10 | 114.0° | 122.1° |
| N09 | C08 | H081 | 116.5° | 119.6° |
| N09 | C10 | C11 | 125.2° | 120.9° |
| N09 | C10 | H101 | 117.4° | 119.5° |
| C10 | C11 | C12 | 118.9° | 119.0° |
| C10 | C11 | C13 | 117.4° | 120.5° |
| C11 | C10 | H101 | 117.4° | 119.6° |
| C12 | C11 | C13 | 123.7° | 120.5° |
| C11 | C12 | C07 | 119.2° | 118.2° |
| C11 | C12 | H121 | 120.4° | 120.9° |
| C11 | C13 | O14 | 114.4° | 120.0° |
| C11 | C13 | O15 | 115.4° | 120.0° |
| O14 | C13 | O15 | 130.2° | 120.0° |
| C13 | O14 | H1 | 109.5° | 117.0° |
| C07 | C12 | H121 | 120.4° | 120.9° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 121.4° | 120.0° |
| C01 | C02 | C03 | H022 | 121.4° | 120.0° |
| C01 | C02 | C03 | C04 | 173.7° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 115.6° | 120.0° |
| C01 | C02 | C03 | H031 | 65.2° | 60.0° |
| C01 | C02 | C03 | H032 | 52.6° | 60.1° |
| C02 | C03 | C04 | H031 | 121.1° | 120.1° |
| C02 | C03 | C04 | H032 | 121.1° | 120.0° |
| C02 | C03 | C04 | C05 | 162.0° | 180.0° |
| C03 | C02 | C01 | H013 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C03 | C02 | H021 | H022 | 115.6° | 120.0° |
| C02 | C03 | H031 | H032 | 116.5° | 120.1° |
| C02 | C03 | C04 | H041 | 77.0° | 60.0° |
| C02 | C03 | C04 | H042 | 40.9° | 60.1° |
| C03 | C04 | C05 | H041 | 121.1° | 120.0° |
| C03 | C04 | C05 | H042 | 121.1° | 119.9° |
| C03 | C04 | C05 | C06 | 114.4° | 180.0° |
| C04 | C03 | C02 | H021 | 52.3° | 60.0° |
| C04 | C03 | C02 | H022 | 64.9° | 60.0° |
| C04 | C03 | H031 | H032 | 116.5° | 119.9° |
| C03 | C04 | H041 | H042 | 116.6° | 120.0° |
| C04 | C05 | C06 | C07 | 37.1° | 0.0° |
| C05 | C04 | C03 | H031 | 40.9° | 59.9° |
| C05 | C04 | C03 | H032 | 76.9° | 60.0° |
| C05 | C04 | H041 | H042 | 116.6° | 120.0° |
| C05 | C06 | C07 | C08 | 176.0° | 179.8° |
| C05 | C06 | C07 | C12 | 4.0° | 0.0° |
| C06 | C05 | C04 | H041 | 6.7° | 60.0° |
| C06 | C05 | C04 | H042 | 124.5° | 60.1° |
| C06 | C07 | C08 | C12 | 180.0° | 179.8° |
| C06 | C07 | C08 | N09 | 179.9° | 179.7° |
| C06 | C07 | C12 | C11 | 179.7° | 180.0° |
| C06 | C07 | C08 | H081 | 0.1° | 0.0° |
| C06 | C07 | C12 | H121 | 0.3° | 0.0° |
| C07 | C08 | N09 | H081 | 180.0° | 179.7° |
| C07 | C08 | N09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C12 | C11 | 0.3° | 0.2° |
| C08 | C07 | C12 | H121 | 179.7° | 179.8° |
| C08 | N09 | C10 | C11 | 0.0° | 0.2° |
| N09 | C08 | C07 | C12 | 0.1° | 0.4° |
| C08 | N09 | C10 | H101 | 180.0° | 180.0° |
| N09 | C10 | C11 | H101 | 180.0° | 179.7° |
| N09 | C10 | C11 | C12 | 0.2° | 0.0° |
| N09 | C10 | C11 | C13 | 179.5° | 180.0° |
| C10 | N09 | C08 | H081 | 179.9° | 179.8° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C10 | C11 | C13 | O14 | 0.8° | 0.0° |
| C10 | C11 | C13 | O15 | 178.7° | 180.0° |
| C10 | C11 | C12 | C07 | 0.3° | 0.0° |
| C10 | C11 | C12 | H121 | 179.7° | 180.0° |
| C12 | C11 | C13 | O14 | 179.9° | 180.0° |
| C12 | C11 | C13 | O15 | 0.6° | 0.1° |
| C11 | C12 | C07 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.8° | 179.7° |
| C11 | C13 | O14 | O15 | 179.4° | 180.0° |
| C13 | C11 | C12 | C07 | 179.6° | 180.0° |
| C13 | C11 | C10 | H101 | 0.5° | 0.3° |
| C13 | C11 | C12 | H121 | 0.4° | 0.0° |
| C11 | C13 | O14 | H1 | 179.4° | 180.0° |
| O15 | C13 | O14 | H1 | 0.0° | 0.0° |
| C12 | C07 | C08 | H081 | 179.9° | 179.8° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 58.6° | 60.1° |
| H013 | C01 | C02 | H022 | 58.6° | 180.0° |
| H012 | C01 | C02 | H021 | 61.4° | 180.0° |
| H012 | C01 | C02 | H022 | 178.6° | 60.1° |
| H011 | C01 | C02 | H021 | 178.6° | 60.0° |
| H011 | C01 | C02 | H022 | 61.4° | 60.0° |
| H021 | C02 | C03 | H031 | 173.4° | 180.0° |
| H021 | C02 | C03 | H032 | 68.8° | 59.9° |
| H022 | C02 | C03 | H031 | 56.1° | 60.0° |
| H022 | C02 | C03 | H032 | 173.9° | 179.9° |
| H031 | C03 | C04 | H041 | 161.9° | 180.0° |
| H031 | C03 | C04 | H042 | 80.2° | 60.0° |
| H032 | C03 | C04 | H041 | 44.1° | 60.0° |
| H032 | C03 | C04 | H042 | 162.0° | 180.0° |
