A1CGP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N05 | sing | 1.49Å | 1.49Å | |
| C06 | C07 | sing | 1.55Å | 1.52Å | |
| N05 | C04 | sing | 1.48Å | 1.46Å | |
| C12 | C08 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | S11 | sing | 1.76Å | 1.69Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.48Å | |
| C07 | C03 | sing | 1.55Å | 1.49Å | |
| C08 | C09 | sing | 1.38Å | 1.45Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.58Å | Aromatic |
| C04 | C03 | sing | 1.54Å | 1.54Å | |
| C09 | C10 | doub | 1.33Å | 1.37Å | Aromatic |
| O01 | C02 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| N05 | H8 | sing | 1.01Å | 1.00Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | C06 | C07 | 106.4° | 103.3° |
| C06 | N05 | C04 | 107.5° | 105.8° |
| C06 | N05 | H8 | 110.0° | 111.0° |
| N05 | C06 | H10 | 110.2° | 110.7° |
| N05 | C06 | H11 | 110.2° | 110.7° |
| C06 | C07 | C08 | 114.6° | 110.8° |
| C06 | C07 | C03 | 104.2° | 102.9° |
| C07 | C06 | H10 | 110.2° | 110.5° |
| C07 | C06 | H11 | 110.2° | 110.7° |
| C06 | C07 | H12 | 106.6° | 110.7° |
| N05 | C04 | C03 | 107.5° | 107.1° |
| N05 | C04 | H6 | 109.9° | 109.9° |
| N05 | C04 | H7 | 110.0° | 110.1° |
| C04 | N05 | H8 | 110.0° | 111.0° |
| C08 | C12 | S11 | 110.1° | 109.6° |
| C12 | C08 | C07 | 126.8° | 122.5° |
| C12 | C08 | C09 | 111.1° | 114.9° |
| C08 | C12 | H14 | 125.0° | 125.3° |
| C12 | S11 | C10 | 96.0° | 91.0° |
| S11 | C12 | H14 | 124.9° | 125.2° |
| C08 | C07 | C03 | 116.7° | 110.9° |
| C07 | C08 | C09 | 122.2° | 122.6° |
| C08 | C07 | H12 | 107.1° | 110.6° |
| C07 | C03 | C04 | 104.1° | 105.2° |
| C07 | C03 | C02 | 110.0° | 110.3° |
| C07 | C03 | H5 | 110.8° | 110.3° |
| C03 | C07 | H12 | 107.0° | 110.8° |
| C08 | C09 | C10 | 111.3° | 115.0° |
| C08 | C09 | H13 | 124.3° | 122.5° |
| S11 | C10 | C09 | 111.5° | 109.6° |
| S11 | C10 | H1 | 124.2° | 125.2° |
| C04 | C03 | C02 | 111.0° | 110.3° |
| C04 | C03 | H5 | 110.2° | 110.4° |
| C03 | C04 | H6 | 110.0° | 109.9° |
| C03 | C04 | H7 | 110.0° | 110.0° |
| C09 | C10 | H1 | 124.2° | 125.2° |
| C10 | C09 | H13 | 124.4° | 122.5° |
| O01 | C02 | C03 | 107.2° | 109.5° |
| C02 | O01 | H2 | 109.5° | 114.0° |
| O01 | C02 | H3 | 110.0° | 109.4° |
| O01 | C02 | H4 | 110.1° | 109.5° |
| C03 | C02 | H3 | 110.0° | 109.5° |
| C03 | C02 | H4 | 110.0° | 109.5° |
| C02 | C03 | H5 | 110.5° | 110.3° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.9° |
| H10 | C06 | H11 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | C06 | C07 | H10 | 119.5° | 118.4° |
| N05 | C06 | C07 | H11 | 119.5° | 118.5° |
| C06 | N05 | C04 | H8 | 119.7° | 120.5° |
| N05 | C06 | C07 | C08 | 157.0° | 155.8° |
| N05 | C06 | C07 | C03 | 28.3° | 37.3° |
| C06 | N05 | C04 | C03 | 7.2° | 25.3° |
| C06 | N05 | C04 | H6 | 112.5° | 94.0° |
| C06 | N05 | C04 | H7 | 126.9° | 144.8° |
| N05 | C06 | H10 | H11 | 121.4° | 123.1° |
| N05 | C06 | C07 | H12 | 84.7° | 81.1° |
| C07 | C06 | N05 | C04 | 12.8° | 39.1° |
| C06 | C07 | C08 | C12 | 23.4° | 58.5° |
| C06 | C07 | C08 | C03 | 122.1° | 113.5° |
| C06 | C07 | C08 | H12 | 118.0° | 123.2° |
| C06 | C07 | C03 | H12 | 112.7° | 118.4° |
| C06 | C07 | C08 | C09 | 156.0° | 121.4° |
| C06 | C07 | C03 | C04 | 31.9° | 21.8° |
| C06 | C07 | C03 | C02 | 151.0° | 140.8° |
| C06 | C07 | C03 | H5 | 86.5° | 97.2° |
| C07 | C06 | N05 | H8 | 106.9° | 81.4° |
| C07 | C06 | H10 | H11 | 121.4° | 123.0° |
| N05 | C04 | C03 | C07 | 24.9° | 1.3° |
| N05 | C04 | C03 | H6 | 119.7° | 119.4° |
| N05 | C04 | C03 | H7 | 119.7° | 119.6° |
| N05 | C04 | C03 | C02 | 143.2° | 117.7° |
| N05 | C04 | C03 | H5 | 94.0° | 120.3° |
| N05 | C04 | H6 | H7 | 120.9° | 121.3° |
| C04 | N05 | C06 | H10 | 106.7° | 79.2° |
| C04 | N05 | C06 | H11 | 132.4° | 157.6° |
| C08 | C12 | S11 | H14 | 180.0° | 179.9° |
| C12 | C08 | C07 | C09 | 179.4° | 179.9° |
| C12 | C08 | C07 | C03 | 98.7° | 55.0° |
| C08 | C12 | S11 | C10 | 1.4° | 0.2° |
| C12 | C08 | C09 | C10 | 0.9° | 0.1° |
| C12 | C08 | C07 | H12 | 141.4° | 178.3° |
| C12 | C08 | C09 | H13 | 179.1° | 179.9° |
| S11 | C12 | C08 | C07 | 178.0° | 179.9° |
| S11 | C12 | C08 | C09 | 1.5° | 0.1° |
| C12 | S11 | C10 | C09 | 0.9° | 0.2° |
| C12 | S11 | C10 | H1 | 179.1° | 180.0° |
| C08 | C07 | C03 | H12 | 119.9° | 123.2° |
| C08 | C07 | C03 | C04 | 159.3° | 140.3° |
| C07 | C08 | C09 | C10 | 178.6° | 180.0° |
| C08 | C07 | C03 | C02 | 81.6° | 100.8° |
| C08 | C07 | C03 | H5 | 40.9° | 21.3° |
| C08 | C07 | C06 | H10 | 37.5° | 37.4° |
| C08 | C07 | C06 | H11 | 83.5° | 85.7° |
| C07 | C08 | C09 | H13 | 1.4° | 0.0° |
| C07 | C08 | C12 | H14 | 2.0° | 0.1° |
| C03 | C07 | C08 | C09 | 81.9° | 125.0° |
| C07 | C03 | C04 | C02 | 118.4° | 118.9° |
| C07 | C03 | C04 | H5 | 118.9° | 119.0° |
| C07 | C03 | C02 | O01 | 53.6° | 176.4° |
| C07 | C03 | C02 | H5 | 122.7° | 122.1° |
| C07 | C03 | C02 | H3 | 66.0° | 63.6° |
| C07 | C03 | C02 | H4 | 173.3° | 56.4° |
| C07 | C03 | C04 | H6 | 94.8° | 118.1° |
| C07 | C03 | C04 | H7 | 144.6° | 120.8° |
| C03 | C07 | C06 | H10 | 91.2° | 81.1° |
| C03 | C07 | C06 | H11 | 147.8° | 155.8° |
| C08 | C09 | C10 | S11 | 0.2° | 0.2° |
| C08 | C09 | C10 | H13 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.8° | 180.0° |
| C09 | C08 | C07 | H12 | 37.9° | 1.7° |
| C09 | C08 | C12 | H14 | 178.5° | 180.0° |
| S11 | C10 | C09 | H1 | 180.0° | 179.7° |
| S11 | C10 | C09 | H13 | 179.8° | 179.8° |
| C10 | S11 | C12 | H14 | 178.6° | 179.9° |
| C04 | C03 | C02 | O01 | 61.1° | 67.8° |
| C04 | C03 | C02 | H5 | 122.6° | 122.1° |
| C04 | C03 | C02 | H3 | 179.3° | 52.1° |
| C04 | C03 | C02 | H4 | 58.6° | 172.2° |
| C03 | C04 | H6 | H7 | 120.9° | 121.1° |
| C03 | C04 | N05 | H8 | 126.9° | 95.2° |
| C04 | C03 | C07 | H12 | 80.8° | 96.5° |
| O01 | C02 | C03 | H3 | 119.7° | 119.9° |
| O01 | C02 | C03 | H4 | 119.7° | 120.0° |
| O01 | C02 | H3 | H4 | 121.1° | 120.0° |
| O01 | C02 | C03 | H5 | 176.4° | 54.4° |
| C03 | C02 | O01 | H2 | 180.0° | 179.9° |
| C03 | C02 | H3 | H4 | 121.0° | 120.1° |
| C02 | C03 | C04 | H6 | 23.6° | 123.0° |
| C02 | C03 | C04 | H7 | 97.1° | 1.9° |
| C02 | C03 | C07 | H12 | 38.3° | 22.4° |
| H1 | C10 | C09 | H13 | 0.2° | 0.1° |
| H2 | O01 | C02 | H3 | 60.3° | 60.1° |
| H2 | O01 | C02 | H4 | 60.4° | 59.9° |
| H3 | C02 | C03 | H5 | 56.7° | 174.3° |
| H4 | C02 | C03 | H5 | 64.0° | 65.7° |
| H5 | C03 | C04 | H6 | 146.3° | 0.9° |
| H5 | C03 | C04 | H7 | 25.7° | 120.2° |
| H5 | C03 | C07 | H12 | 160.8° | 144.5° |
| H6 | C04 | N05 | H8 | 7.2° | 145.5° |
| H7 | C04 | N05 | H8 | 113.4° | 24.3° |
| H8 | N05 | C06 | H10 | 133.6° | 160.3° |
| H8 | N05 | C06 | H11 | 12.6° | 37.2° |
| H10 | C06 | C07 | H12 | 155.8° | 160.4° |
| H11 | C06 | C07 | H12 | 34.8° | 37.4° |
