A1CBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| N04 | C03 | sing | 1.46Å | 1.45Å | |
| C05 | N04 | sing | 1.36Å | 1.33Å | Aromatic |
| N06 | C05 | doub | 1.30Å | 1.33Å | Aromatic |
| C07 | N06 | sing | 1.36Å | 1.37Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.40Å | 1.45Å | |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| N04 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C13 | sing | 1.41Å | 1.36Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 105.5° | 109.5° |
| O01 | C02 | H021 | 110.4° | 109.4° |
| O01 | C02 | H022 | 110.5° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | N04 | 110.0° | 109.5° |
| C03 | C02 | H021 | 110.5° | 109.5° |
| C03 | C02 | H022 | 110.4° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.5° |
| C02 | C03 | H031 | 109.4° | 109.5° |
| C03 | N04 | C05 | 124.7° | 126.4° |
| C03 | N04 | C13 | 125.4° | 126.4° |
| N04 | C03 | H032 | 109.3° | 109.5° |
| N04 | C03 | H031 | 109.4° | 109.4° |
| N04 | C05 | N06 | 107.5° | 110.1° |
| C05 | N04 | C13 | 109.9° | 107.3° |
| N04 | C05 | H051 | 126.2° | 125.0° |
| C05 | N06 | C07 | 109.2° | 109.7° |
| N06 | C05 | H051 | 126.2° | 124.9° |
| N06 | C07 | C08 | 133.3° | 133.5° |
| N06 | C07 | C13 | 106.8° | 106.9° |
| C07 | C08 | C09 | 120.3° | 119.7° |
| C08 | C07 | C13 | 119.9° | 119.6° |
| C07 | C08 | H081 | 119.9° | 120.2° |
| C08 | C09 | N10 | 120.1° | 119.8° |
| C08 | C09 | C11 | 119.7° | 120.3° |
| C09 | C08 | H081 | 119.9° | 120.2° |
| N10 | C09 | C11 | 120.2° | 119.8° |
| C09 | N10 | H102 | 109.5° | 120.0° |
| C09 | N10 | H101 | 109.5° | 119.9° |
| C09 | C11 | C12 | 120.0° | 120.4° |
| C09 | C11 | H111 | 120.0° | 119.8° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C12 | C11 | H111 | 120.0° | 119.8° |
| C11 | C12 | H121 | 119.8° | 120.1° |
| C12 | C13 | N04 | 133.8° | 134.0° |
| C12 | C13 | C07 | 119.7° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| N04 | C13 | C07 | 106.5° | 106.0° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.4° | 109.4° |
| H102 | N10 | H101 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 119.4° | 119.9° |
| O01 | C02 | C03 | H022 | 119.4° | 120.1° |
| O01 | C02 | C03 | N04 | 146.6° | 180.0° |
| O01 | C02 | H021 | H022 | 121.9° | 120.0° |
| O01 | C02 | C03 | H032 | 26.5° | 59.9° |
| O01 | C02 | C03 | H031 | 93.3° | 60.1° |
| C02 | C03 | N04 | H032 | 120.1° | 120.0° |
| C02 | C03 | N04 | H031 | 120.1° | 120.0° |
| C02 | C03 | N04 | C05 | 86.9° | 95.0° |
| C02 | C03 | N04 | C13 | 92.9° | 85.1° |
| C03 | C02 | H021 | H022 | 121.8° | 120.0° |
| C02 | C03 | H032 | H031 | 119.8° | 120.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | N04 | C05 | C13 | 179.8° | 179.9° |
| C03 | N04 | C05 | N06 | 179.5° | 180.0° |
| C03 | N04 | C13 | C12 | 0.4° | 0.4° |
| C03 | N04 | C13 | C07 | 179.6° | 180.0° |
| N04 | C03 | C02 | H021 | 94.1° | 60.0° |
| N04 | C03 | C02 | H022 | 27.2° | 60.0° |
| N04 | C03 | H032 | H031 | 119.8° | 120.0° |
| C03 | N04 | C05 | H051 | 0.5° | 0.1° |
| N04 | C05 | N06 | H051 | 180.0° | 179.9° |
| N04 | C05 | N06 | C07 | 0.3° | 0.0° |
| C05 | N04 | C13 | C12 | 179.8° | 179.7° |
| C05 | N04 | C13 | C07 | 0.2° | 0.0° |
| C05 | N04 | C03 | H032 | 153.0° | 145.0° |
| C05 | N04 | C03 | H031 | 33.2° | 25.0° |
| C05 | N06 | C07 | C08 | 179.4° | 180.0° |
| N06 | C05 | N04 | C13 | 0.3° | 0.0° |
| C05 | N06 | C07 | C13 | 0.2° | 0.0° |
| N06 | C07 | C08 | C13 | 179.5° | 180.0° |
| N06 | C07 | C08 | C09 | 179.8° | 179.5° |
| N06 | C07 | C13 | C12 | 180.0° | 179.8° |
| N06 | C07 | C13 | N04 | 0.0° | 0.0° |
| C07 | N06 | C05 | H051 | 179.7° | 179.9° |
| N06 | C07 | C08 | H081 | 0.2° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.5° |
| C07 | C08 | C09 | N10 | 179.6° | 179.5° |
| C07 | C08 | C09 | C11 | 0.2° | 0.5° |
| C08 | C07 | C13 | C12 | 0.4° | 0.3° |
| C08 | C07 | C13 | N04 | 179.6° | 180.0° |
| C08 | C09 | N10 | C11 | 179.8° | 180.0° |
| C08 | C09 | C11 | C12 | 0.1° | 0.2° |
| C09 | C08 | C07 | C13 | 0.4° | 0.5° |
| C08 | C09 | C11 | H111 | 179.9° | 180.0° |
| C08 | C09 | N10 | H102 | 180.0° | 180.0° |
| C08 | C09 | N10 | H101 | 60.0° | 0.0° |
| N10 | C09 | C11 | C12 | 179.6° | 179.8° |
| N10 | C09 | C11 | H111 | 0.3° | 0.0° |
| N10 | C09 | C08 | H081 | 0.4° | 0.0° |
| C09 | N10 | H102 | H101 | 120.0° | 180.0° |
| C09 | C11 | C12 | H111 | 180.0° | 179.8° |
| C09 | C11 | C12 | C13 | 0.2° | 0.1° |
| C09 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C09 | C08 | H081 | 179.8° | 180.0° |
| C11 | C09 | N10 | H102 | 0.3° | 0.0° |
| C11 | C09 | N10 | H101 | 120.2° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | N04 | 179.7° | 179.6° |
| C11 | C12 | C13 | C07 | 0.3° | 0.0° |
| C12 | C13 | N04 | C07 | 180.0° | 179.7° |
| C13 | C12 | C11 | H111 | 179.8° | 179.7° |
| N04 | C13 | C12 | H121 | 0.2° | 0.4° |
| C13 | N04 | C03 | H032 | 27.2° | 34.9° |
| C13 | N04 | C03 | H031 | 147.0° | 154.9° |
| C13 | N04 | C05 | H051 | 179.7° | 179.9° |
| C07 | C13 | C12 | H121 | 179.7° | 180.0° |
| C13 | C07 | C08 | H081 | 179.7° | 180.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.2° |
| H021 | C02 | C03 | H032 | 145.9° | 60.0° |
| H021 | C02 | C03 | H031 | 26.0° | 180.0° |
| H021 | C02 | O01 | H011 | 60.6° | 60.1° |
| H022 | C02 | C03 | H032 | 92.9° | NaN° |
| H022 | C02 | C03 | H031 | 147.3° | 60.0° |
| H022 | C02 | O01 | H011 | 60.6° | 59.9° |
