A1CPN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N16 | C08 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| S07 | C08 | sing | 1.76Å | 1.82Å | |
| S07 | C06 | sing | 1.81Å | 1.82Å | |
| C15 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N09 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | C08 | 108.7° | 109.7° |
| N16 | C15 | C14 | 133.4° | 133.4° |
| N16 | C15 | C10 | 106.7° | 107.1° |
| N16 | C08 | S07 | 125.5° | 125.1° |
| N16 | C08 | N09 | 108.8° | 109.8° |
| C15 | C14 | C13 | 119.8° | 119.8° |
| C14 | C15 | C10 | 119.9° | 119.5° |
| C15 | C14 | H10 | 120.1° | 120.1° |
| C14 | C13 | C12 | 120.5° | 120.5° |
| C14 | C13 | H1 | 119.8° | 119.7° |
| C13 | C14 | H10 | 120.1° | 120.1° |
| C08 | S07 | C06 | 109.4° | 100.0° |
| S07 | C08 | N09 | 125.7° | 125.1° |
| S07 | C06 | C05 | 109.0° | 109.5° |
| S07 | C06 | H6 | 109.6° | 109.4° |
| S07 | C06 | H7 | 109.6° | 109.4° |
| C15 | C10 | N09 | 106.8° | 106.1° |
| C15 | C10 | C11 | 120.2° | 119.9° |
| C08 | N09 | C10 | 108.9° | 107.3° |
| C08 | N09 | H13 | 125.5° | 126.3° |
| C13 | C12 | C11 | 119.6° | 120.4° |
| C12 | C13 | H1 | 119.8° | 119.7° |
| C13 | C12 | H9 | 120.2° | 119.8° |
| N09 | C10 | C11 | 133.0° | 133.9° |
| C10 | N09 | H13 | 125.5° | 126.4° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C10 | C11 | H8 | 119.9° | 120.0° |
| C12 | C11 | H8 | 120.0° | 120.0° |
| C11 | C12 | H9 | 120.2° | 119.9° |
| C06 | C05 | C04 | 114.3° | 109.5° |
| C06 | C05 | H4 | 108.3° | 109.5° |
| C06 | C05 | H5 | 108.3° | 109.5° |
| C05 | C06 | H6 | 109.6° | 109.5° |
| C05 | C06 | H7 | 109.6° | 109.5° |
| C05 | C04 | C02 | 113.8° | 109.5° |
| C05 | C04 | H2 | 108.4° | 109.5° |
| C05 | C04 | H3 | 108.4° | 109.4° |
| C04 | C05 | H4 | 108.3° | 109.5° |
| C04 | C05 | H5 | 108.3° | 109.5° |
| O03 | C02 | C04 | 120.4° | 120.0° |
| O03 | C02 | N01 | 119.9° | 120.0° |
| C04 | C02 | N01 | 119.7° | 120.0° |
| C02 | C04 | H2 | 108.4° | 109.5° |
| C02 | C04 | H3 | 108.4° | 109.4° |
| C02 | N01 | H11 | 120.0° | 120.0° |
| C02 | N01 | H12 | 120.0° | 120.0° |
| H2 | C04 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 109.4° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H11 | N01 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | C10 | 179.8° | 179.9° |
| N16 | C15 | C14 | C13 | 179.9° | 179.9° |
| C15 | N16 | C08 | S07 | 180.0° | 180.0° |
| C15 | N16 | C08 | N09 | 0.1° | 0.5° |
| N16 | C15 | C10 | N09 | 0.1° | 0.0° |
| N16 | C15 | C10 | C11 | 179.9° | 179.7° |
| N16 | C15 | C14 | H10 | 0.1° | 0.1° |
| C08 | N16 | C15 | C14 | 179.9° | 179.8° |
| N16 | C08 | S07 | N09 | 179.9° | 179.4° |
| N16 | C08 | S07 | C06 | 70.3° | 0.5° |
| C08 | N16 | C15 | C10 | 0.1° | 0.3° |
| N16 | C08 | N09 | C10 | 0.1° | 0.5° |
| N16 | C08 | N09 | H13 | 179.9° | 179.6° |
| C15 | C14 | C13 | H10 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.0° | 0.5° |
| C14 | C15 | C10 | N09 | 179.9° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.1° | 0.2° |
| C14 | C13 | C12 | H1 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| S07 | C08 | N09 | C10 | 180.0° | 180.0° |
| C08 | S07 | C06 | C05 | 28.0° | 180.0° |
| C08 | S07 | C06 | H6 | 147.9° | 60.0° |
| C08 | S07 | C06 | H7 | 92.0° | 60.0° |
| S07 | C08 | N09 | H13 | 0.0° | 0.1° |
| C06 | S07 | C08 | N09 | 109.8° | 180.0° |
| S07 | C06 | C05 | H6 | 119.9° | 120.0° |
| S07 | C06 | C05 | H7 | 119.9° | 120.0° |
| S07 | C06 | C05 | C04 | 145.5° | 180.0° |
| S07 | C06 | C05 | H4 | 24.8° | 59.9° |
| S07 | C06 | C05 | H5 | 93.8° | 60.0° |
| S07 | C06 | H6 | H7 | 120.2° | 119.9° |
| C15 | C10 | N09 | C08 | 0.0° | 0.3° |
| C15 | C10 | N09 | C11 | 180.0° | 179.6° |
| C15 | C10 | C11 | C12 | 0.0° | 0.4° |
| C15 | C10 | C11 | H8 | 180.0° | 179.7° |
| C10 | C15 | C14 | H10 | 180.0° | 179.9° |
| C15 | C10 | N09 | H13 | 180.0° | 179.8° |
| C08 | N09 | C10 | H13 | 180.0° | 179.9° |
| C08 | N09 | C10 | C11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H9 | 180.0° | 179.7° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.8° |
| N09 | C10 | C11 | C12 | 179.9° | 180.0° |
| N09 | C10 | C11 | H8 | 0.0° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H9 | 180.0° | 179.6° |
| C11 | C10 | N09 | H13 | 0.0° | 0.2° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C06 | C05 | C04 | H4 | 120.7° | 120.0° |
| C06 | C05 | C04 | H5 | 120.7° | 120.0° |
| C06 | C05 | C04 | C02 | 60.0° | 180.0° |
| C06 | C05 | C04 | H2 | 60.6° | 60.0° |
| C06 | C05 | C04 | H3 | 179.4° | 60.1° |
| C06 | C05 | H4 | H5 | 117.8° | 120.0° |
| C05 | C06 | H6 | H7 | 120.2° | 120.0° |
| C05 | C04 | C02 | O03 | 84.2° | 0.0° |
| C05 | C04 | C02 | H2 | 120.6° | 120.0° |
| C05 | C04 | C02 | H3 | 120.6° | 119.9° |
| C05 | C04 | C02 | N01 | 96.2° | 180.0° |
| C05 | C04 | H2 | H3 | 118.0° | 120.0° |
| C04 | C05 | H4 | H5 | 117.8° | 120.0° |
| C04 | C05 | C06 | H6 | 94.6° | 60.0° |
| C04 | C05 | C06 | H7 | 25.6° | 60.0° |
| O03 | C02 | C04 | N01 | 179.6° | 180.0° |
| O03 | C02 | C04 | H2 | 36.4° | 120.0° |
| O03 | C02 | C04 | H3 | 155.2° | 119.9° |
| O03 | C02 | N01 | H11 | 0.0° | 180.0° |
| O03 | C02 | N01 | H12 | 180.0° | 0.0° |
| C02 | C04 | H2 | H3 | 118.0° | 120.0° |
| C02 | C04 | C05 | H4 | 179.3° | 60.0° |
| C02 | C04 | C05 | H5 | 60.7° | 60.0° |
| C04 | C02 | N01 | H11 | 179.6° | 0.0° |
| C04 | C02 | N01 | H12 | 0.4° | 180.0° |
| N01 | C02 | C04 | H2 | 143.2° | 60.0° |
| N01 | C02 | C04 | H3 | 24.4° | 60.0° |
| C02 | N01 | H11 | H12 | 180.0° | 180.0° |
| H1 | C13 | C12 | H9 | 0.1° | 0.4° |
| H1 | C13 | C14 | H10 | 0.0° | 0.1° |
| H2 | C04 | C05 | H4 | 60.1° | 180.0° |
| H2 | C04 | C05 | H5 | 178.6° | 60.0° |
| H3 | C04 | C05 | H4 | 58.7° | 59.9° |
| H3 | C04 | C05 | H5 | 59.9° | 179.9° |
| H4 | C05 | C06 | H6 | 144.7° | 179.9° |
| H4 | C05 | C06 | H7 | 95.1° | 60.0° |
| H5 | C05 | C06 | H6 | 26.1° | 60.0° |
| H5 | C05 | C06 | H7 | 146.3° | 180.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.3° |
