9GW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | O02 | sing | 1.43Å | 1.43Å | |
| O03 | C07 | doub | 1.22Å | 1.28Å | |
| O02 | C02 | sing | 1.36Å | 1.37Å | |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.50Å | |
| C07 | O04 | sing | 1.35Å | 1.27Å | |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | N01 | sing | 1.40Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.37Å | |
| N01 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| N01 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | I01 | sing | 2.10Å | 2.12Å | |
| C19 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| O01 | H6 | sing | 0.97Å | 0.95Å | |
| O04 | H7 | sing | 0.97Å | 0.95Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 111.7° | 109.5° |
| C09 | C10 | H1 | 109.5° | 109.4° |
| C09 | C10 | H2 | 109.4° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.4° |
| C10 | C09 | H10 | 108.9° | 109.5° |
| C10 | C09 | H11 | 108.9° | 109.5° |
| C09 | C08 | O02 | 108.3° | 109.5° |
| C09 | C08 | H8 | 109.8° | 109.5° |
| C09 | C08 | H9 | 109.8° | 109.5° |
| C08 | C09 | H10 | 108.9° | 109.5° |
| C08 | C09 | H11 | 108.9° | 109.4° |
| C08 | O02 | C02 | 115.7° | 117.0° |
| O02 | C08 | H8 | 109.8° | 109.5° |
| O02 | C08 | H9 | 109.7° | 109.5° |
| O03 | C07 | C06 | 116.9° | 120.0° |
| O03 | C07 | O04 | 127.0° | 120.0° |
| O02 | C02 | C01 | 123.8° | 119.9° |
| O02 | C02 | C03 | 117.9° | 120.0° |
| C02 | C01 | C06 | 122.3° | 119.9° |
| C01 | C02 | C03 | 118.3° | 120.1° |
| C02 | C01 | H5 | 118.9° | 120.0° |
| C01 | C06 | C07 | 119.1° | 120.1° |
| C01 | C06 | C05 | 118.6° | 119.7° |
| C06 | C01 | H5 | 118.8° | 120.0° |
| C06 | C07 | O04 | 116.1° | 120.0° |
| C07 | C06 | C05 | 122.3° | 120.1° |
| C07 | O04 | H7 | 109.5° | 117.0° |
| C02 | C03 | N01 | 124.1° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.2° |
| C06 | C05 | C04 | 120.4° | 119.9° |
| C06 | C05 | O01 | 119.1° | 120.1° |
| N01 | C03 | C04 | 115.8° | 119.9° |
| C03 | N01 | C19 | 122.9° | 125.7° |
| C03 | N01 | C16 | 129.0° | 125.7° |
| C03 | C04 | C05 | 120.3° | 120.1° |
| C03 | C04 | I01 | 122.0° | 120.0° |
| C04 | C05 | O01 | 120.5° | 120.0° |
| C05 | C04 | I01 | 117.7° | 120.0° |
| C05 | O01 | H6 | 109.5° | 114.0° |
| C19 | N01 | C16 | 107.9° | 108.6° |
| N01 | C19 | C18 | 108.9° | 108.2° |
| N01 | C19 | H14 | 125.5° | 125.9° |
| N01 | C16 | C17 | 108.7° | 108.2° |
| N01 | C16 | H12 | 125.7° | 125.9° |
| C19 | C18 | C17 | 106.9° | 107.5° |
| C19 | C18 | H13 | 126.5° | 126.2° |
| C18 | C19 | H14 | 125.5° | 125.9° |
| C16 | C17 | C18 | 107.6° | 107.5° |
| C16 | C17 | H4 | 126.2° | 126.3° |
| C17 | C16 | H12 | 125.6° | 125.9° |
| C18 | C17 | H4 | 126.2° | 126.2° |
| C17 | C18 | H13 | 126.6° | 126.3° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H10 | 120.4° | 120.1° |
| C10 | C09 | C08 | H11 | 120.4° | 120.0° |
| C10 | C09 | C08 | O02 | 64.0° | 180.0° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 119.9° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C09 | C08 | H8 | 55.9° | 60.0° |
| C10 | C09 | C08 | H9 | 176.2° | 60.0° |
| C10 | C09 | H10 | H11 | 119.0° | 120.1° |
| C09 | C08 | O02 | H8 | 119.8° | 120.0° |
| C09 | C08 | O02 | H9 | 119.8° | 120.0° |
| C09 | C08 | O02 | C02 | 171.2° | 180.0° |
| C08 | C09 | C10 | H1 | 180.0° | 60.0° |
| C08 | C09 | C10 | H2 | 60.0° | 60.0° |
| C08 | C09 | C10 | H3 | 60.0° | 180.0° |
| C09 | C08 | H8 | H9 | 120.6° | 120.0° |
| C08 | C09 | H10 | H11 | 118.9° | 119.9° |
| C08 | O02 | C02 | C01 | 24.5° | 0.0° |
| C08 | O02 | C02 | C03 | 154.9° | 180.0° |
| O02 | C08 | H8 | H9 | 120.5° | 120.0° |
| O02 | C08 | C09 | H10 | 175.7° | 59.9° |
| O02 | C08 | C09 | H11 | 56.4° | 60.0° |
| O03 | C07 | C06 | C01 | 0.6° | 180.0° |
| O03 | C07 | C06 | O04 | 179.7° | 179.9° |
| O03 | C07 | C06 | C05 | 179.6° | 0.0° |
| O03 | C07 | O04 | H7 | 0.0° | 0.0° |
| O02 | C02 | C01 | C03 | 179.4° | 180.0° |
| O02 | C02 | C01 | C06 | 179.5° | 180.0° |
| O02 | C02 | C03 | N01 | 1.9° | 0.0° |
| O02 | C02 | C03 | C04 | 179.6° | 180.0° |
| O02 | C02 | C01 | H5 | 0.6° | 0.3° |
| C02 | O02 | C08 | H8 | 68.9° | 60.0° |
| C02 | O02 | C08 | H9 | 51.4° | 60.0° |
| C02 | C01 | C06 | H5 | 180.0° | 179.7° |
| C02 | C01 | C06 | C07 | 179.8° | 179.9° |
| C02 | C01 | C06 | C05 | 0.0° | 0.1° |
| C01 | C02 | C03 | N01 | 178.7° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C06 | C07 | C05 | 179.8° | 180.0° |
| C01 | C06 | C07 | O04 | 179.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | O01 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 179.8° | 179.9° |
| C07 | C06 | C05 | O01 | 0.1° | 0.0° |
| C07 | C06 | C01 | H5 | 0.1° | 0.3° |
| C06 | C07 | O04 | H7 | 179.6° | 180.0° |
| O04 | C07 | C06 | C05 | 0.7° | 180.0° |
| C02 | C03 | N01 | C04 | 178.6° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | N01 | C19 | 103.3° | 115.0° |
| C02 | C03 | N01 | C16 | 83.0° | 65.0° |
| C02 | C03 | C04 | I01 | 179.2° | 180.0° |
| C03 | C02 | C01 | H5 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | O01 | 180.0° | 180.0° |
| C06 | C05 | C04 | I01 | 179.2° | 180.0° |
| C05 | C06 | C01 | H5 | 179.9° | 179.7° |
| C06 | C05 | O01 | H6 | 180.0° | 90.0° |
| N01 | C03 | C04 | C05 | 178.8° | 180.0° |
| C03 | N01 | C19 | C16 | 174.9° | 180.0° |
| N01 | C03 | C04 | I01 | 2.1° | 0.0° |
| C03 | N01 | C19 | C18 | 176.7° | 180.0° |
| C03 | N01 | C16 | C17 | 176.1° | 179.9° |
| C03 | N01 | C16 | H12 | 3.9° | 0.1° |
| C03 | N01 | C19 | H14 | 3.3° | 0.1° |
| C03 | C04 | C05 | I01 | 179.2° | 180.0° |
| C03 | C04 | C05 | O01 | 180.0° | 180.0° |
| C04 | C03 | N01 | C19 | 75.3° | 65.0° |
| C04 | C03 | N01 | C16 | 98.4° | 115.0° |
| C04 | C05 | O01 | H6 | 0.0° | 90.0° |
| O01 | C05 | C04 | I01 | 0.8° | 0.0° |
| N01 | C19 | C18 | H14 | 180.0° | 179.9° |
| C19 | N01 | C16 | C17 | 1.6° | 0.1° |
| N01 | C19 | C18 | C17 | 1.4° | 0.1° |
| C19 | N01 | C16 | H12 | 178.4° | 179.9° |
| N01 | C19 | C18 | H13 | 178.6° | 179.8° |
| C16 | N01 | C19 | C18 | 1.9° | 0.0° |
| N01 | C16 | C17 | H12 | 180.0° | 180.0° |
| N01 | C16 | C17 | C18 | 0.8° | 0.1° |
| N01 | C16 | C17 | H4 | 179.2° | 180.0° |
| C16 | N01 | C19 | H14 | 178.1° | 179.9° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | H13 | 180.0° | 179.8° |
| C19 | C18 | C17 | H4 | 179.6° | 180.0° |
| C16 | C17 | C18 | H4 | 180.0° | 179.8° |
| C16 | C17 | C18 | H13 | 179.6° | 179.7° |
| C18 | C17 | C16 | H12 | 179.2° | 179.8° |
| C17 | C18 | C19 | H14 | 178.6° | 179.8° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H1 | C10 | C09 | H10 | 59.6° | 60.0° |
| H1 | C10 | C09 | H11 | 59.7° | 179.9° |
| H2 | C10 | C09 | H10 | 60.4° | 180.0° |
| H2 | C10 | C09 | H11 | 179.7° | 60.0° |
| H3 | C10 | C09 | H10 | 179.6° | 60.0° |
| H3 | C10 | C09 | H11 | 60.3° | 60.1° |
| H4 | C17 | C16 | H12 | 0.8° | 0.0° |
| H4 | C17 | C18 | H13 | 0.4° | 0.1° |
| H8 | C08 | C09 | H10 | 64.5° | 60.1° |
| H8 | C08 | C09 | H11 | 176.2° | 179.9° |
| H9 | C08 | C09 | H10 | 55.9° | 180.0° |
| H9 | C08 | C09 | H11 | 63.4° | 60.0° |
| H13 | C18 | C19 | H14 | 1.4° | 0.4° |
