A1CPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C03 | doub | 1.21Å | 1.26Å | |
| O04 | C03 | sing | 1.34Å | 1.26Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | O06 | sing | 1.36Å | 1.46Å | |
| C07 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | O06 | sing | 1.42Å | 1.36Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | C14 | sing | 1.51Å | 1.59Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.42Å | |
| C14 | N13 | sing | 1.35Å | 1.40Å | |
| C14 | O15 | doub | 1.21Å | 1.19Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| O04 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C03 | O04 | 119.0° | 120.0° |
| O05 | C03 | C02 | 120.4° | 120.0° |
| O04 | C03 | C02 | 120.5° | 120.0° |
| C03 | O04 | H9 | 109.5° | 117.0° |
| C03 | C02 | O06 | 111.6° | 109.4° |
| C03 | C02 | C01 | 108.7° | 109.5° |
| C03 | C02 | C14 | 106.4° | 108.7° |
| C08 | C09 | C10 | 120.1° | 120.2° |
| C09 | C08 | C07 | 119.8° | 119.9° |
| C09 | C08 | H5 | 120.1° | 120.1° |
| C08 | C09 | H6 | 120.0° | 119.9° |
| C09 | C10 | C11 | 120.0° | 120.2° |
| C09 | C10 | H1 | 120.0° | 119.8° |
| C10 | C09 | H6 | 120.0° | 119.9° |
| C08 | C07 | O06 | 120.4° | 120.7° |
| C08 | C07 | C12 | 120.1° | 119.8° |
| C07 | C08 | H5 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.9° | 119.8° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H7 | 120.1° | 120.1° |
| O06 | C07 | C12 | 119.5° | 119.4° |
| C07 | O06 | C02 | 113.7° | 117.1° |
| C07 | C12 | C11 | 120.1° | 120.0° |
| C07 | C12 | N13 | 119.8° | 119.3° |
| O06 | C02 | C01 | 107.1° | 109.4° |
| O06 | C02 | C14 | 114.8° | 109.8° |
| C01 | C02 | C14 | 108.1° | 110.0° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C14 | N13 | 112.9° | 119.7° |
| C02 | C14 | O15 | 123.5° | 120.1° |
| C11 | C12 | N13 | 120.1° | 120.7° |
| C12 | C11 | H7 | 120.0° | 120.1° |
| C12 | N13 | C14 | 121.4° | 119.0° |
| C12 | N13 | H8 | 119.3° | 120.5° |
| N13 | C14 | O15 | 123.6° | 120.2° |
| C14 | N13 | H8 | 119.3° | 120.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C03 | O04 | C02 | 178.9° | 179.9° |
| O05 | C03 | C02 | O06 | 96.9° | 145.0° |
| O05 | C03 | C02 | C01 | 21.1° | 95.1° |
| O05 | C03 | C02 | C14 | 137.2° | 25.1° |
| O05 | C03 | O04 | H9 | 0.0° | 0.0° |
| O04 | C03 | C02 | O06 | 84.3° | 35.0° |
| O04 | C03 | C02 | C01 | 157.8° | 84.8° |
| O04 | C03 | C02 | C14 | 41.7° | 155.0° |
| C03 | C02 | O06 | C07 | 71.9° | 73.6° |
| C03 | C02 | O06 | C01 | 118.9° | 119.9° |
| C03 | C02 | O06 | C14 | 121.1° | 119.2° |
| C03 | C02 | C01 | C14 | 115.0° | 119.4° |
| C03 | C02 | C14 | N13 | 88.8° | 88.7° |
| C03 | C02 | C14 | O15 | 89.8° | 91.7° |
| C03 | C02 | C01 | H2 | 180.0° | 59.9° |
| C03 | C02 | C01 | H3 | 60.0° | 60.1° |
| C03 | C02 | C01 | H4 | 60.0° | 179.9° |
| C02 | C03 | O04 | H9 | 178.8° | 179.9° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C09 | C08 | C07 | H5 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C09 | C08 | C07 | O06 | 179.3° | 179.8° |
| C09 | C08 | C07 | C12 | 0.0° | 0.7° |
| C08 | C09 | C10 | H1 | 179.7° | 179.8° |
| C10 | C09 | C08 | C07 | 0.5° | 0.4° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C09 | C08 | H5 | 179.6° | 179.7° |
| C09 | C10 | C11 | H7 | 179.7° | 179.7° |
| C08 | C07 | O06 | C12 | 179.4° | 179.4° |
| C08 | C07 | O06 | C02 | 147.3° | 147.5° |
| C08 | C07 | C12 | C11 | 0.6° | 0.5° |
| C08 | C07 | C12 | N13 | 179.0° | 179.9° |
| C07 | C08 | C09 | H6 | 179.6° | 179.4° |
| C10 | C11 | C12 | C07 | 0.7° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 179.2° | 179.4° |
| C11 | C10 | C09 | H6 | 179.7° | 180.0° |
| C07 | O06 | C02 | C01 | 169.3° | 166.5° |
| C07 | O06 | C02 | C14 | 49.3° | 45.6° |
| O06 | C07 | C12 | C11 | 179.9° | 179.9° |
| O06 | C07 | C12 | N13 | 1.6° | 0.6° |
| O06 | C07 | C08 | H5 | 0.6° | 0.0° |
| C12 | C07 | O06 | C02 | 32.1° | 31.9° |
| C07 | C12 | C11 | N13 | 178.5° | 179.4° |
| C07 | C12 | N13 | C14 | 15.9° | 15.4° |
| C12 | C07 | C08 | H5 | 180.0° | 179.4° |
| C07 | C12 | C11 | H7 | 179.3° | 180.0° |
| C07 | C12 | N13 | H8 | 164.1° | 164.5° |
| O06 | C02 | C01 | C14 | 124.2° | 120.7° |
| O06 | C02 | C14 | N13 | 35.2° | 30.9° |
| O06 | C02 | C14 | O15 | 146.2° | 148.7° |
| O06 | C02 | C01 | H2 | 59.3° | 60.0° |
| O06 | C02 | C01 | H3 | 60.8° | 180.0° |
| O06 | C02 | C01 | H4 | 179.2° | 60.0° |
| C01 | C02 | C14 | N13 | 154.7° | 151.4° |
| C01 | C02 | C14 | O15 | 26.7° | 28.2° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C14 | N13 | C12 | 1.7° | 1.7° |
| C02 | C14 | N13 | O15 | 178.6° | 179.6° |
| C14 | C02 | C01 | H2 | 65.0° | 179.3° |
| C14 | C02 | C01 | H3 | 175.0° | 59.3° |
| C14 | C02 | C01 | H4 | 55.0° | 60.7° |
| C02 | C14 | N13 | H8 | 178.3° | 178.4° |
| C11 | C12 | N13 | C14 | 165.7° | 165.1° |
| C12 | C11 | C10 | H1 | 179.7° | 180.0° |
| C11 | C12 | N13 | H8 | 14.4° | 14.9° |
| C12 | N13 | C14 | H8 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 179.7° | 177.9° |
| N13 | C12 | C11 | H7 | 0.8° | 0.6° |
| O15 | C14 | N13 | H8 | 0.3° | 2.0° |
| H1 | C10 | C09 | H6 | 0.3° | 0.4° |
| H1 | C10 | C11 | H7 | 0.3° | 0.0° |
| H2 | C01 | H3 | H4 | 119.9° | 120.0° |
| H5 | C08 | C09 | H6 | 0.4° | 0.4° |
