CW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | N11 | sing | 1.22Å | 1.22Å | |
| N04 | C03 | sing | 1.47Å | 1.47Å | |
| N04 | C05 | sing | 1.39Å | 1.41Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| N11 | O12 | doub | 1.22Å | 1.22Å | |
| N11 | C10 | sing | 1.48Å | 1.41Å | |
| C05 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.37Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | O15 | doub | 1.22Å | 1.26Å | |
| C14 | O16 | sing | 1.35Å | 1.26Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| N04 | H8 | sing | 0.97Å | 1.00Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| O16 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | N11 | O12 | 118.5° | 120.0° |
| O13 | N11 | C10 | 122.5° | 120.0° |
| C03 | N04 | C05 | 119.8° | 120.0° |
| N04 | C03 | C02 | 106.5° | 109.5° |
| N04 | C03 | H6 | 110.2° | 109.5° |
| N04 | C03 | H7 | 110.2° | 109.4° |
| C03 | N04 | H8 | 106.8° | 120.0° |
| N04 | C05 | C10 | 122.0° | 120.0° |
| N04 | C05 | C06 | 120.6° | 119.9° |
| C05 | N04 | H8 | 106.8° | 120.0° |
| C03 | C02 | C01 | 113.1° | 109.5° |
| C03 | C02 | H4 | 108.6° | 109.5° |
| C03 | C02 | H5 | 108.6° | 109.5° |
| C02 | C03 | H6 | 110.2° | 109.5° |
| C02 | C03 | H7 | 110.2° | 109.5° |
| O12 | N11 | C10 | 118.9° | 120.0° |
| N11 | C10 | C05 | 119.2° | 120.0° |
| N11 | C10 | C09 | 117.5° | 120.0° |
| C10 | C05 | C06 | 117.4° | 120.2° |
| C05 | C10 | C09 | 123.2° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.2° |
| C05 | C06 | H9 | 119.9° | 119.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.6° | 109.5° |
| C01 | C02 | H5 | 108.6° | 109.4° |
| C10 | C09 | C08 | 119.4° | 119.8° |
| C10 | C09 | H11 | 120.3° | 120.1° |
| C06 | C07 | C08 | 121.8° | 120.1° |
| C07 | C06 | H9 | 119.9° | 119.9° |
| C06 | C07 | H10 | 119.1° | 120.0° |
| C09 | C08 | C07 | 117.9° | 119.9° |
| C09 | C08 | C14 | 119.4° | 120.1° |
| C08 | C09 | H11 | 120.3° | 120.1° |
| C07 | C08 | C14 | 122.7° | 120.1° |
| C08 | C07 | H10 | 119.1° | 120.0° |
| C08 | C14 | O15 | 122.3° | 120.0° |
| C08 | C14 | O16 | 120.0° | 120.0° |
| O15 | C14 | O16 | 117.5° | 120.0° |
| C14 | O16 | H12 | 109.5° | 117.0° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | N11 | O12 | C10 | 178.5° | 179.9° |
| O13 | N11 | C10 | C05 | 85.9° | 37.2° |
| O13 | N11 | C10 | C09 | 98.0° | 142.5° |
| C03 | N04 | C05 | H8 | 121.4° | 179.9° |
| N04 | C03 | C02 | H6 | 119.5° | 120.0° |
| N04 | C03 | C02 | H7 | 119.6° | 120.0° |
| C03 | N04 | C05 | C10 | 133.6° | 174.4° |
| C03 | N04 | C05 | C06 | 45.6° | 6.0° |
| N04 | C03 | C02 | C01 | 169.0° | 180.0° |
| N04 | C03 | C02 | H4 | 70.4° | 60.0° |
| N04 | C03 | C02 | H5 | 48.5° | 60.1° |
| N04 | C03 | H6 | H7 | 121.4° | 120.0° |
| C05 | N04 | C03 | C02 | 64.6° | 180.0° |
| N04 | C05 | C10 | N11 | 4.9° | 0.1° |
| N04 | C05 | C10 | C06 | 179.3° | 179.7° |
| N04 | C05 | C10 | C09 | 179.2° | 179.8° |
| N04 | C05 | C06 | C07 | 178.6° | 180.0° |
| C05 | N04 | C03 | H6 | 175.9° | 59.9° |
| C05 | N04 | C03 | H7 | 54.9° | 60.0° |
| N04 | C05 | C06 | H9 | 1.4° | 0.1° |
| C03 | C02 | C01 | H4 | 120.5° | 120.0° |
| C03 | C02 | C01 | H5 | 120.6° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 179.9° |
| C03 | C02 | H4 | H5 | 118.4° | 120.1° |
| C02 | C03 | H6 | H7 | 121.3° | 120.0° |
| C02 | C03 | N04 | H8 | 174.0° | 0.1° |
| O12 | N11 | C10 | C05 | 95.7° | 142.7° |
| O12 | N11 | C10 | C09 | 80.5° | 37.6° |
| N11 | C10 | C05 | C09 | 175.9° | 179.7° |
| N11 | C10 | C05 | C06 | 174.3° | 179.7° |
| N11 | C10 | C09 | C08 | 175.3° | 179.8° |
| N11 | C10 | C09 | H11 | 4.7° | 0.0° |
| C10 | C05 | C06 | C07 | 0.7° | 0.3° |
| C05 | C10 | C09 | C08 | 0.7° | 0.5° |
| C10 | C05 | N04 | H8 | 105.0° | 5.5° |
| C10 | C05 | C06 | H9 | 179.3° | 179.7° |
| C05 | C10 | C09 | H11 | 179.3° | 179.7° |
| C06 | C05 | C10 | C09 | 1.6° | 0.5° |
| C05 | C06 | C07 | H9 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 3.9° | 0.0° |
| C06 | C05 | N04 | H8 | 75.8° | 174.1° |
| C05 | C06 | C07 | H10 | 176.1° | 179.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | H4 | H5 | 118.4° | 120.0° |
| C01 | C02 | C03 | H6 | 49.5° | 60.0° |
| C01 | C02 | C03 | H7 | 71.4° | 60.0° |
| C10 | C09 | C08 | H11 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 2.4° | 0.2° |
| C10 | C09 | C08 | C14 | 176.4° | 179.8° |
| C06 | C07 | C08 | C09 | 4.7° | 0.0° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C06 | C07 | C08 | C14 | 174.0° | 180.0° |
| C09 | C08 | C07 | C14 | 178.7° | 180.0° |
| C09 | C08 | C14 | O15 | 151.3° | 0.0° |
| C09 | C08 | C14 | O16 | 23.3° | 180.0° |
| C09 | C08 | C07 | H10 | 175.3° | 180.0° |
| C07 | C08 | C14 | O15 | 27.3° | 180.0° |
| C07 | C08 | C14 | O16 | 158.1° | 0.1° |
| C08 | C07 | C06 | H9 | 176.1° | 180.0° |
| C07 | C08 | C09 | H11 | 177.6° | 180.0° |
| C08 | C14 | O15 | O16 | 174.7° | 179.9° |
| C14 | C08 | C07 | H10 | 6.0° | 0.0° |
| C14 | C08 | C09 | H11 | 3.6° | 0.0° |
| C08 | C14 | O16 | H12 | 174.9° | 180.0° |
| O15 | C14 | O16 | H12 | 0.0° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.5° | 60.0° |
| H1 | C01 | C02 | H5 | 59.4° | 180.0° |
| H2 | C01 | C02 | H4 | 179.4° | 180.0° |
| H2 | C01 | C02 | H5 | 60.5° | 60.0° |
| H3 | C01 | C02 | H4 | 60.5° | 59.9° |
| H3 | C01 | C02 | H5 | 179.4° | 60.1° |
| H4 | C02 | C03 | H6 | 170.0° | 180.0° |
| H4 | C02 | C03 | H7 | 49.1° | 60.0° |
| H5 | C02 | C03 | H6 | 71.1° | 60.0° |
| H5 | C02 | C03 | H7 | 168.1° | 180.0° |
| H6 | C03 | N04 | H8 | 54.4° | 119.9° |
| H7 | C03 | N04 | H8 | 66.5° | 120.1° |
| H9 | C06 | C07 | H10 | 3.9° | 0.0° |
