3W9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C03 | sing | 1.53Å | 1.51Å | |
| C03 | N02 | sing | 1.46Å | 1.46Å | |
| C04 | N02 | sing | 1.47Å | 1.45Å | |
| C04 | C07 | sing | 1.53Å | 1.51Å | |
| N02 | C05 | sing | 1.39Å | 1.41Å | |
| C05 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.36Å | 1.39Å | Aromatic |
| C08 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | O01 | doub | 1.21Å | 1.22Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C03 | N02 | 111.0° | 109.5° |
| C06 | C03 | H11 | 109.1° | 109.5° |
| C06 | C03 | H12 | 109.1° | 109.5° |
| C03 | C06 | H13 | 109.5° | 109.4° |
| C03 | C06 | H14 | 109.5° | 109.5° |
| C03 | C06 | H15 | 109.4° | 109.4° |
| C03 | N02 | C04 | 119.1° | 120.0° |
| C03 | N02 | C05 | 121.1° | 120.0° |
| N02 | C03 | H11 | 109.1° | 109.5° |
| N02 | C03 | H12 | 109.1° | 109.5° |
| N02 | C04 | C07 | 110.2° | 109.5° |
| C04 | N02 | C05 | 119.7° | 120.0° |
| N02 | C04 | H6 | 109.3° | 109.5° |
| N02 | C04 | H7 | 109.3° | 109.4° |
| C07 | C04 | H6 | 109.3° | 109.5° |
| C07 | C04 | H7 | 109.3° | 109.5° |
| C04 | C07 | H8 | 109.5° | 109.5° |
| C04 | C07 | H9 | 109.5° | 109.5° |
| C04 | C07 | H10 | 109.5° | 109.5° |
| N02 | C05 | C09 | 119.8° | 119.9° |
| N02 | C05 | C08 | 120.9° | 119.9° |
| C09 | C05 | C08 | 119.4° | 120.2° |
| C05 | C09 | C11 | 120.4° | 120.1° |
| C05 | C09 | H4 | 119.8° | 119.9° |
| C05 | C08 | C10 | 120.1° | 120.1° |
| C05 | C08 | H3 | 120.0° | 120.0° |
| C09 | C11 | C12 | 120.3° | 119.9° |
| C11 | C09 | H4 | 119.8° | 120.0° |
| C09 | C11 | H5 | 119.8° | 120.0° |
| C08 | C10 | C12 | 120.5° | 119.9° |
| C08 | C10 | H2 | 119.7° | 120.0° |
| C10 | C08 | H3 | 119.9° | 120.0° |
| C11 | C12 | C10 | 119.4° | 119.8° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H5 | 119.9° | 120.0° |
| C10 | C12 | C13 | 120.6° | 120.1° |
| C12 | C10 | H2 | 119.7° | 120.0° |
| C12 | C13 | O01 | 119.8° | 120.0° |
| C12 | C13 | H1 | 120.1° | 120.0° |
| O01 | C13 | H1 | 120.1° | 120.0° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H8 | C07 | H10 | 109.5° | 109.4° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H11 | C03 | H12 | 109.5° | 109.5° |
| H13 | C06 | H14 | 109.5° | 109.5° |
| H13 | C06 | H15 | 109.5° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C03 | N02 | H11 | 120.2° | 120.0° |
| C06 | C03 | N02 | H12 | 120.2° | 120.0° |
| C06 | C03 | N02 | C04 | 91.2° | 90.0° |
| C06 | C03 | N02 | C05 | 88.9° | 90.0° |
| C06 | C03 | H11 | H12 | 119.3° | 120.0° |
| C03 | C06 | H13 | H14 | 120.0° | 120.0° |
| C03 | C06 | H13 | H15 | 120.0° | 119.9° |
| C03 | C06 | H14 | H15 | 119.9° | 120.0° |
| C03 | N02 | C04 | C05 | 179.9° | 180.0° |
| C03 | N02 | C04 | C07 | 88.7° | 90.0° |
| C03 | N02 | C05 | C09 | 176.0° | 0.0° |
| C03 | N02 | C05 | C08 | 4.0° | 179.7° |
| C03 | N02 | C04 | H6 | 31.4° | 30.0° |
| C03 | N02 | C04 | H7 | 151.2° | 150.0° |
| N02 | C03 | H11 | H12 | 119.3° | 120.0° |
| N02 | C03 | C06 | H13 | 180.0° | 60.0° |
| N02 | C03 | C06 | H14 | 60.0° | 180.0° |
| N02 | C03 | C06 | H15 | 60.0° | 59.9° |
| N02 | C04 | C07 | H6 | 120.1° | 120.1° |
| N02 | C04 | C07 | H7 | 120.1° | 120.0° |
| C04 | N02 | C05 | C09 | 4.1° | 180.0° |
| C04 | N02 | C05 | C08 | 175.9° | 0.3° |
| N02 | C04 | H6 | H7 | 119.7° | 120.0° |
| N02 | C04 | C07 | H8 | 180.0° | 180.0° |
| N02 | C04 | C07 | H9 | 60.0° | 60.0° |
| N02 | C04 | C07 | H10 | 60.0° | 60.1° |
| C04 | N02 | C03 | H11 | 148.5° | 30.0° |
| C04 | N02 | C03 | H12 | 29.0° | 150.0° |
| C07 | C04 | N02 | C05 | 91.2° | 90.0° |
| C07 | C04 | H6 | H7 | 119.6° | 120.0° |
| C04 | C07 | H8 | H9 | 120.0° | 120.0° |
| C04 | C07 | H8 | H10 | 120.0° | 120.0° |
| C04 | C07 | H9 | H10 | 120.0° | 120.1° |
| N02 | C05 | C09 | C08 | 180.0° | 179.7° |
| N02 | C05 | C09 | C11 | 179.9° | 180.0° |
| N02 | C05 | C08 | C10 | 180.0° | 179.7° |
| N02 | C05 | C08 | H3 | 0.1° | 0.4° |
| N02 | C05 | C09 | H4 | 0.1° | 0.3° |
| C05 | N02 | C04 | H6 | 148.7° | 150.0° |
| C05 | N02 | C04 | H7 | 28.9° | 30.0° |
| C05 | N02 | C03 | H11 | 31.3° | 150.0° |
| C05 | N02 | C03 | H12 | 150.9° | 30.0° |
| C05 | C09 | C11 | H4 | 180.0° | 179.7° |
| C09 | C05 | C08 | C10 | 0.0° | 0.0° |
| C05 | C09 | C11 | C12 | 0.1° | 0.6° |
| C09 | C05 | C08 | H3 | 180.0° | 180.0° |
| C05 | C09 | C11 | H5 | 179.9° | 180.0° |
| C08 | C05 | C09 | C11 | 0.1° | 0.3° |
| C05 | C08 | C10 | H3 | 180.0° | 180.0° |
| C05 | C08 | C10 | C12 | 0.0° | 0.0° |
| C05 | C08 | C10 | H2 | 179.9° | 180.0° |
| C08 | C05 | C09 | H4 | 179.9° | 180.0° |
| C09 | C11 | C12 | H5 | 180.0° | 179.4° |
| C09 | C11 | C12 | C10 | 0.1° | 0.6° |
| C09 | C11 | C12 | C13 | 179.7° | 179.6° |
| C08 | C10 | C12 | C11 | 0.0° | 0.3° |
| C08 | C10 | C12 | H2 | 180.0° | 180.0° |
| C08 | C10 | C12 | C13 | 179.8° | 179.9° |
| C11 | C12 | C10 | C13 | 179.8° | 179.8° |
| C11 | C12 | C13 | O01 | 161.0° | 0.2° |
| C11 | C12 | C13 | H1 | 19.0° | 180.0° |
| C11 | C12 | C10 | H2 | 179.9° | 179.8° |
| C12 | C11 | C09 | H4 | 179.9° | 179.7° |
| C10 | C12 | C13 | O01 | 19.2° | 180.0° |
| C10 | C12 | C13 | H1 | 160.8° | 0.2° |
| C12 | C10 | C08 | H3 | 180.0° | 180.0° |
| C10 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C13 | O01 | H1 | 180.0° | 179.8° |
| C13 | C12 | C10 | H2 | 0.3° | 0.0° |
| C13 | C12 | C11 | H5 | 0.3° | 0.2° |
| H2 | C10 | C08 | H3 | 0.1° | 0.1° |
| H4 | C09 | C11 | H5 | 0.1° | 0.3° |
| H6 | C04 | C07 | H8 | 59.9° | 60.0° |
| H6 | C04 | C07 | H9 | 179.9° | 180.0° |
| H6 | C04 | C07 | H10 | 60.1° | 60.0° |
| H7 | C04 | C07 | H8 | 59.9° | 60.0° |
| H7 | C04 | C07 | H9 | 60.1° | 60.0° |
| H7 | C04 | C07 | H10 | 179.9° | 180.0° |
| H8 | C07 | H9 | H10 | 120.0° | 119.9° |
| H11 | C03 | C06 | H13 | 59.8° | 60.0° |
| H11 | C03 | C06 | H14 | 60.2° | 60.0° |
| H11 | C03 | C06 | H15 | 179.8° | 180.0° |
| H12 | C03 | C06 | H13 | 59.8° | 180.0° |
| H12 | C03 | C06 | H14 | 179.8° | 60.0° |
| H12 | C03 | C06 | H15 | 60.2° | 60.0° |
| H13 | C06 | H14 | H15 | 120.1° | 120.0° |
