A1CPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | S05 | sing | 1.81Å | 1.81Å | |
| N07 | C08 | sing | 1.39Å | 1.36Å | Aromatic |
| N07 | C06 | sing | 1.37Å | 1.33Å | Aromatic |
| S05 | C06 | sing | 1.76Å | 1.82Å | |
| C09 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.41Å | 1.37Å | Aromatic |
| C06 | N15 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | CL12 | sing | 1.74Å | 1.78Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| N07 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | N01 | 120.3° | 120.0° |
| O03 | C02 | C04 | 120.5° | 120.0° |
| N01 | C02 | C04 | 119.2° | 120.0° |
| C02 | N01 | H6 | 120.0° | 120.0° |
| C02 | N01 | H7 | 120.0° | 119.9° |
| C02 | C04 | S05 | 107.5° | 109.5° |
| C02 | C04 | H3 | 109.9° | 109.4° |
| C02 | C04 | H4 | 110.0° | 109.5° |
| C04 | S05 | C06 | 110.0° | 100.0° |
| S05 | C04 | H3 | 110.0° | 109.5° |
| S05 | C04 | H4 | 110.0° | 109.5° |
| C08 | N07 | C06 | 108.1° | 107.2° |
| N07 | C08 | C09 | 133.2° | 133.9° |
| N07 | C08 | C14 | 107.3° | 106.1° |
| C08 | N07 | H8 | 126.0° | 126.3° |
| N07 | C06 | S05 | 125.7° | 125.0° |
| N07 | C06 | N15 | 109.3° | 109.9° |
| C06 | N07 | H8 | 126.0° | 126.4° |
| S05 | C06 | N15 | 125.0° | 125.1° |
| C08 | C09 | C10 | 120.3° | 119.9° |
| C09 | C08 | C14 | 119.4° | 119.9° |
| C08 | C09 | H5 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.7° | 120.4° |
| C09 | C10 | H1 | 120.2° | 119.8° |
| C10 | C09 | H5 | 119.9° | 120.1° |
| C08 | C14 | N15 | 106.5° | 107.1° |
| C08 | C14 | C13 | 120.5° | 119.5° |
| C06 | N15 | C14 | 108.8° | 109.6° |
| C10 | C11 | C13 | 120.2° | 120.4° |
| C10 | C11 | CL12 | 120.2° | 119.8° |
| C11 | C10 | H1 | 120.1° | 119.8° |
| N15 | C14 | C13 | 133.0° | 133.4° |
| C14 | C13 | C11 | 119.8° | 119.8° |
| C14 | C13 | H2 | 120.1° | 120.1° |
| C13 | C11 | CL12 | 119.6° | 119.8° |
| C11 | C13 | H2 | 120.1° | 120.1° |
| H3 | C04 | H4 | 109.5° | 109.4° |
| H6 | N01 | H7 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | N01 | C04 | 179.9° | 179.9° |
| O03 | C02 | C04 | S05 | 158.2° | 0.1° |
| O03 | C02 | C04 | H3 | 82.1° | 120.1° |
| O03 | C02 | C04 | H4 | 38.5° | 120.0° |
| O03 | C02 | N01 | H6 | 0.0° | 180.0° |
| O03 | C02 | N01 | H7 | 180.0° | 0.1° |
| N01 | C02 | C04 | S05 | 21.7° | 180.0° |
| N01 | C02 | C04 | H3 | 98.0° | 60.0° |
| N01 | C02 | C04 | H4 | 141.4° | 59.9° |
| C02 | N01 | H6 | H7 | 180.0° | 179.9° |
| C02 | C04 | S05 | H3 | 119.7° | 120.0° |
| C02 | C04 | S05 | H4 | 119.7° | 120.1° |
| C02 | C04 | S05 | C06 | 161.7° | 180.0° |
| C02 | C04 | H3 | H4 | 120.9° | 120.0° |
| C04 | C02 | N01 | H6 | 179.9° | 0.1° |
| C04 | C02 | N01 | H7 | 0.1° | 180.0° |
| C04 | S05 | C06 | N07 | 15.7° | 178.5° |
| C04 | S05 | C06 | N15 | 164.7° | 0.0° |
| S05 | C04 | H3 | H4 | 120.9° | 120.0° |
| C08 | N07 | C06 | H8 | 180.0° | 180.0° |
| C08 | N07 | C06 | S05 | 179.8° | 179.5° |
| N07 | C08 | C09 | C14 | 179.8° | 178.9° |
| N07 | C08 | C09 | C10 | 179.9° | 179.5° |
| C08 | N07 | C06 | N15 | 0.1° | 0.8° |
| N07 | C08 | C14 | N15 | 0.2° | 0.7° |
| N07 | C08 | C14 | C13 | 179.9° | 180.0° |
| N07 | C08 | C09 | H5 | 0.1° | 0.6° |
| N07 | C06 | S05 | N15 | 179.6° | 178.5° |
| C06 | N07 | C08 | C09 | 180.0° | 179.0° |
| C06 | N07 | C08 | C14 | 0.2° | 0.0° |
| N07 | C06 | N15 | C14 | 0.0° | 1.3° |
| S05 | C06 | N15 | C14 | 179.7° | 180.0° |
| C06 | S05 | C04 | H3 | 78.6° | 60.0° |
| C06 | S05 | C04 | H4 | 42.0° | 60.0° |
| S05 | C06 | N07 | H8 | 0.2° | 0.5° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C08 | C14 | N15 | 180.0° | 179.9° |
| C09 | C08 | C14 | C13 | 0.1° | 0.8° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | N07 | H8 | 0.0° | 1.0° |
| C10 | C09 | C08 | C14 | 0.1° | 0.6° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C13 | 0.1° | 0.2° |
| C09 | C10 | C11 | CL12 | 180.0° | 179.8° |
| C08 | C14 | N15 | C06 | 0.1° | 1.3° |
| C08 | C14 | N15 | C13 | 179.9° | 179.1° |
| C08 | C14 | C13 | C11 | 0.0° | 0.5° |
| C08 | C14 | C13 | H2 | 180.0° | 179.5° |
| C14 | C08 | C09 | H5 | 179.9° | 179.5° |
| C14 | C08 | N07 | H8 | 179.8° | 180.0° |
| C06 | N15 | C14 | C13 | 180.0° | 179.6° |
| N15 | C06 | N07 | H8 | 179.8° | 179.2° |
| C10 | C11 | C13 | C14 | 0.0° | 0.0° |
| C10 | C11 | C13 | CL12 | 179.9° | 180.0° |
| C10 | C11 | C13 | H2 | 179.9° | 180.0° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| N15 | C14 | C13 | C11 | 179.9° | 179.6° |
| N15 | C14 | C13 | H2 | 0.1° | 0.5° |
| C14 | C13 | C11 | H2 | 180.0° | 180.0° |
| C14 | C13 | C11 | CL12 | 179.9° | 180.0° |
| C13 | C11 | C10 | H1 | 180.0° | 180.0° |
| CL12 | C11 | C10 | H1 | 0.1° | 0.0° |
| CL12 | C11 | C13 | H2 | 0.1° | 0.0° |
| H1 | C10 | C09 | H5 | 0.0° | 0.2° |
