A1CPC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | sing | 1.43Å | 1.44Å | |
| C13 | N12 | doub | 1.30Å | 1.33Å | |
| C13 | N14 | sing | 1.36Å | 1.36Å | |
| C15 | N14 | sing | 1.46Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| N12 | C11 | sing | 1.34Å | 1.36Å | |
| N14 | C02 | sing | 1.35Å | 1.32Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C11 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.42Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C09 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | N04 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| N04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N04 | H12 | sing | 0.97Å | 1.00Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | C16 | 108.2° | 109.5° |
| O18 | C17 | H4 | 109.8° | 109.4° |
| O18 | C17 | H5 | 109.8° | 109.5° |
| C17 | O18 | H13 | 109.5° | 114.0° |
| N12 | C13 | N14 | 120.6° | 121.9° |
| C13 | N12 | C11 | 121.7° | 121.2° |
| N12 | C13 | H1 | 119.7° | 119.0° |
| C13 | N14 | C15 | 119.9° | 119.8° |
| C13 | N14 | C02 | 120.8° | 120.5° |
| N14 | C13 | H1 | 119.7° | 119.1° |
| N14 | C15 | C16 | 110.7° | 109.4° |
| C15 | N14 | C02 | 119.2° | 119.7° |
| N14 | C15 | H2 | 109.1° | 109.4° |
| N14 | C15 | H3 | 109.2° | 109.5° |
| C15 | C16 | C17 | 111.2° | 109.4° |
| C16 | C15 | H2 | 109.2° | 109.5° |
| C16 | C15 | H3 | 109.1° | 109.5° |
| C15 | C16 | H10 | 109.0° | 109.5° |
| C15 | C16 | H11 | 109.1° | 109.5° |
| N12 | C11 | C03 | 119.0° | 119.7° |
| N12 | C11 | C10 | 134.0° | 133.8° |
| N14 | C02 | C03 | 120.1° | 118.4° |
| N14 | C02 | O01 | 119.7° | 120.8° |
| C16 | C17 | H4 | 109.8° | 109.5° |
| C16 | C17 | H5 | 109.8° | 109.5° |
| C17 | C16 | H10 | 109.1° | 109.5° |
| C17 | C16 | H11 | 109.0° | 109.5° |
| C03 | C11 | C10 | 107.0° | 106.5° |
| C11 | C03 | C02 | 117.8° | 118.2° |
| C11 | C03 | N04 | 108.1° | 108.7° |
| C11 | C10 | C09 | 133.6° | 133.6° |
| C11 | C10 | C05 | 106.0° | 106.5° |
| C03 | C02 | O01 | 120.2° | 120.8° |
| C02 | C03 | N04 | 134.1° | 133.0° |
| C10 | C09 | C08 | 119.8° | 119.8° |
| C09 | C10 | C05 | 120.4° | 119.9° |
| C10 | C09 | H9 | 120.1° | 120.1° |
| C09 | C08 | C07 | 119.8° | 120.3° |
| C09 | C08 | H8 | 120.1° | 119.9° |
| C08 | C09 | H9 | 120.1° | 120.1° |
| C03 | N04 | C05 | 109.9° | 110.1° |
| C03 | N04 | H12 | 125.0° | 125.0° |
| C10 | C05 | N04 | 109.0° | 108.2° |
| C10 | C05 | C06 | 119.6° | 119.3° |
| C08 | C07 | C06 | 120.4° | 120.7° |
| C08 | C07 | H7 | 119.8° | 119.7° |
| C07 | C08 | H8 | 120.1° | 119.8° |
| N04 | C05 | C06 | 131.4° | 132.5° |
| C05 | N04 | H12 | 125.0° | 124.9° |
| C05 | C06 | C07 | 119.9° | 120.0° |
| C05 | C06 | H6 | 120.1° | 120.0° |
| C07 | C06 | H6 | 120.0° | 120.0° |
| C06 | C07 | H7 | 119.8° | 119.6° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | C16 | C15 | 102.7° | 180.0° |
| O18 | C17 | C16 | H4 | 119.8° | 120.0° |
| O18 | C17 | C16 | H5 | 119.8° | 120.0° |
| O18 | C17 | H4 | H5 | 120.6° | 120.0° |
| O18 | C17 | C16 | H10 | 17.6° | 60.0° |
| O18 | C17 | C16 | H11 | 137.1° | 60.0° |
| N12 | C13 | N14 | H1 | 180.0° | 179.9° |
| N12 | C13 | N14 | C15 | 180.0° | 180.0° |
| N12 | C13 | N14 | C02 | 0.2° | 0.2° |
| C13 | N12 | C11 | C03 | 0.2° | 0.0° |
| C13 | N12 | C11 | C10 | 179.9° | 180.0° |
| C13 | N14 | C15 | C02 | 179.9° | 179.9° |
| C13 | N14 | C15 | C16 | 62.3° | 90.0° |
| N14 | C13 | N12 | C11 | 0.1° | 0.0° |
| C13 | N14 | C02 | C03 | 0.2° | 0.3° |
| C13 | N14 | C02 | O01 | 179.9° | 179.5° |
| C13 | N14 | C15 | H2 | 177.5° | 30.0° |
| C13 | N14 | C15 | H3 | 57.9° | 150.0° |
| N14 | C15 | C16 | H2 | 120.2° | 119.9° |
| N14 | C15 | C16 | H3 | 120.2° | 120.1° |
| N14 | C15 | C16 | C17 | 164.3° | 180.0° |
| C15 | N14 | C02 | C03 | 179.9° | 179.8° |
| C15 | N14 | C02 | O01 | 0.0° | 0.3° |
| C15 | N14 | C13 | H1 | 0.1° | 0.0° |
| N14 | C15 | H2 | H3 | 119.4° | 120.1° |
| N14 | C15 | C16 | H10 | 75.4° | 60.0° |
| N14 | C15 | C16 | H11 | 44.1° | 60.1° |
| C16 | C15 | N14 | C02 | 117.6° | 89.9° |
| C15 | C16 | C17 | H10 | 120.3° | 120.0° |
| C15 | C16 | C17 | H11 | 120.3° | 120.0° |
| C16 | C15 | H2 | H3 | 119.4° | 120.0° |
| C15 | C16 | C17 | H4 | 17.1° | 60.0° |
| C15 | C16 | C17 | H5 | 137.5° | 60.0° |
| C15 | C16 | H10 | H11 | 119.2° | 120.0° |
| N12 | C11 | C03 | C10 | 179.7° | 180.0° |
| N12 | C11 | C03 | C02 | 0.2° | 0.1° |
| N12 | C11 | C10 | C09 | 0.4° | 0.3° |
| N12 | C11 | C03 | N04 | 179.8° | 179.7° |
| N12 | C11 | C10 | C05 | 179.8° | 180.0° |
| C11 | N12 | C13 | H1 | 179.9° | 179.9° |
| N14 | C02 | C03 | C11 | 0.1° | 0.3° |
| N14 | C02 | C03 | O01 | 179.9° | 179.8° |
| N14 | C02 | C03 | N04 | 179.9° | 179.8° |
| C02 | N14 | C13 | H1 | 179.8° | 179.9° |
| C02 | N14 | C15 | H2 | 2.6° | 150.2° |
| C02 | N14 | C15 | H3 | 122.2° | 30.1° |
| C17 | C16 | C15 | H2 | 44.1° | 60.0° |
| C17 | C16 | C15 | H3 | 75.5° | 60.0° |
| C16 | C17 | H4 | H5 | 120.6° | 120.1° |
| C17 | C16 | H10 | H11 | 119.2° | 120.0° |
| C16 | C17 | O18 | H13 | 180.0° | 180.0° |
| C11 | C03 | C02 | N04 | 180.0° | 179.5° |
| C11 | C03 | C02 | O01 | 179.9° | 179.6° |
| C03 | C11 | C10 | C09 | 180.0° | 179.8° |
| C03 | C11 | C10 | C05 | 0.1° | 0.0° |
| C11 | C03 | N04 | C05 | 0.1° | 0.4° |
| C11 | C03 | N04 | H12 | 180.0° | 180.0° |
| C10 | C11 | C03 | C02 | 179.9° | 179.9° |
| C11 | C10 | C09 | C05 | 179.8° | 179.7° |
| C11 | C10 | C09 | C08 | 179.9° | 179.7° |
| C10 | C11 | C03 | N04 | 0.1° | 0.3° |
| C11 | C10 | C05 | N04 | 0.1° | 0.3° |
| C11 | C10 | C05 | C06 | 179.9° | 179.7° |
| C11 | C10 | C09 | H9 | 0.2° | 0.3° |
| C02 | C03 | N04 | C05 | 180.0° | 180.0° |
| C02 | C03 | N04 | H12 | 0.0° | 0.5° |
| O01 | C02 | C03 | N04 | 0.0° | 0.0° |
| C10 | C09 | C08 | H9 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.0° | 0.0° |
| C09 | C10 | C05 | N04 | 179.9° | 179.9° |
| C09 | C10 | C05 | C06 | 0.1° | 0.0° |
| C10 | C09 | C08 | H8 | 180.0° | 179.9° |
| C08 | C09 | C10 | C05 | 0.1° | 0.1° |
| C09 | C08 | C07 | H8 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.0° | 0.0° |
| C09 | C08 | C07 | H7 | 180.0° | 180.0° |
| C03 | N04 | C05 | C10 | 0.0° | 0.5° |
| C03 | N04 | C05 | H12 | 180.0° | 179.5° |
| C03 | N04 | C05 | C06 | 180.0° | 179.6° |
| C10 | C05 | N04 | C06 | 180.0° | 180.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.0° |
| C10 | C05 | C06 | H6 | 179.9° | 180.0° |
| C05 | C10 | C09 | H9 | 180.0° | 180.0° |
| C10 | C05 | N04 | H12 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C07 | C08 | C09 | H9 | 180.0° | 180.0° |
| N04 | C05 | C06 | C07 | 180.0° | 180.0° |
| N04 | C05 | C06 | H6 | 0.1° | 0.0° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C06 | C05 | N04 | H12 | 0.0° | 0.1° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| H2 | C15 | C16 | H10 | 164.4° | 59.9° |
| H2 | C15 | C16 | H11 | 76.1° | 180.0° |
| H3 | C15 | C16 | H10 | 44.8° | 180.0° |
| H3 | C15 | C16 | H11 | 164.2° | 60.0° |
| H4 | C17 | C16 | H10 | 137.3° | 180.0° |
| H4 | C17 | C16 | H11 | 103.2° | 59.9° |
| H4 | C17 | O18 | H13 | 60.2° | 60.0° |
| H5 | C17 | C16 | H10 | 102.2° | 60.0° |
| H5 | C17 | C16 | H11 | 17.2° | 180.0° |
| H5 | C17 | O18 | H13 | 60.2° | 60.0° |
| H6 | C06 | C07 | H7 | 0.0° | 0.1° |
| H7 | C07 | C08 | H8 | 0.0° | 0.0° |
| H8 | C08 | C09 | H9 | 0.0° | 0.0° |
