W9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C03 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O20 | sing | 1.34Å | 1.26Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C05 | O15 | doub | 1.21Å | 1.18Å | |
| C05 | N06 | sing | 1.35Å | 1.45Å | |
| N06 | C07 | sing | 1.40Å | 1.45Å | |
| C07 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.79Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.78Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N06 | H14 | sing | 0.97Å | 1.00Å | |
| O20 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C19 | C18 | 116.7° | 109.4° |
| C19 | C03 | C02 | 109.2° | 109.4° |
| C19 | C03 | C04 | 115.6° | 109.5° |
| C19 | C03 | H3 | 107.3° | 109.5° |
| C03 | C19 | H12 | 107.6° | 109.5° |
| C03 | C19 | H13 | 107.6° | 109.5° |
| C19 | C18 | C17 | 115.8° | 109.5° |
| C19 | C18 | H10 | 107.9° | 109.5° |
| C19 | C18 | H11 | 107.9° | 109.5° |
| C18 | C19 | H12 | 107.6° | 109.4° |
| C18 | C19 | H13 | 107.7° | 109.5° |
| C02 | C03 | C04 | 110.0° | 109.5° |
| C03 | C02 | O01 | 119.8° | 120.0° |
| C03 | C02 | O20 | 120.2° | 120.0° |
| C02 | C03 | H3 | 107.2° | 109.4° |
| C03 | C04 | C16 | 113.0° | 109.4° |
| C03 | C04 | C05 | 112.2° | 109.5° |
| C04 | C03 | H3 | 107.2° | 109.5° |
| C03 | C04 | H4 | 106.9° | 109.5° |
| C18 | C17 | C16 | 113.5° | 109.4° |
| C18 | C17 | H1 | 108.4° | 109.5° |
| C18 | C17 | H2 | 108.5° | 109.5° |
| C17 | C18 | H10 | 107.8° | 109.5° |
| C17 | C18 | H11 | 107.8° | 109.5° |
| O01 | C02 | O20 | 119.9° | 120.1° |
| C02 | O20 | H15 | 109.5° | 117.0° |
| C17 | C16 | C04 | 114.4° | 109.5° |
| C16 | C17 | H1 | 108.5° | 109.4° |
| C16 | C17 | H2 | 108.5° | 109.4° |
| C17 | C16 | H8 | 108.2° | 109.4° |
| C17 | C16 | H9 | 108.2° | 109.5° |
| C16 | C04 | C05 | 110.4° | 109.5° |
| C16 | C04 | H4 | 107.1° | 109.4° |
| C04 | C16 | H8 | 108.2° | 109.5° |
| C04 | C16 | H9 | 108.2° | 109.5° |
| C04 | C05 | O15 | 119.0° | 120.0° |
| C04 | C05 | N06 | 122.0° | 120.0° |
| C05 | C04 | H4 | 106.9° | 109.5° |
| O15 | C05 | N06 | 119.0° | 120.0° |
| C05 | N06 | C07 | 119.6° | 120.0° |
| C05 | N06 | H14 | 120.2° | 120.0° |
| N06 | C07 | C14 | 121.0° | 120.0° |
| N06 | C07 | C08 | 118.9° | 120.1° |
| C07 | N06 | H14 | 120.2° | 120.0° |
| C14 | C07 | C08 | 120.1° | 119.9° |
| C07 | C14 | C12 | 119.6° | 119.9° |
| C07 | C14 | H7 | 120.2° | 120.0° |
| C07 | C08 | C09 | 120.3° | 120.0° |
| C07 | C08 | H5 | 119.9° | 120.0° |
| C14 | C12 | CL13 | 120.1° | 119.9° |
| C14 | C12 | C11 | 120.2° | 120.1° |
| C12 | C14 | H7 | 120.2° | 120.1° |
| C08 | C09 | C11 | 119.9° | 120.1° |
| C08 | C09 | CL10 | 119.6° | 120.0° |
| C09 | C08 | H5 | 119.9° | 120.0° |
| CL13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C11 | C09 | 119.9° | 120.1° |
| C12 | C11 | H6 | 120.0° | 120.0° |
| C11 | C09 | CL10 | 120.5° | 120.0° |
| C09 | C11 | H6 | 120.1° | 120.0° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C19 | C18 | H12 | 121.0° | 120.0° |
| C03 | C19 | C18 | H13 | 121.1° | 120.0° |
| C19 | C03 | C02 | C04 | 127.8° | 120.0° |
| C19 | C03 | C02 | H3 | 115.9° | 120.0° |
| C19 | C03 | C04 | H3 | 119.5° | 120.1° |
| C03 | C19 | C18 | C17 | 36.5° | 60.0° |
| C19 | C03 | C02 | O01 | 145.5° | 120.0° |
| C19 | C03 | C02 | O20 | 34.6° | 60.0° |
| C19 | C03 | C04 | C16 | 8.1° | 60.0° |
| C19 | C03 | C04 | C05 | 117.4° | 60.0° |
| C19 | C03 | C04 | H4 | 125.7° | 180.0° |
| C03 | C19 | C18 | H10 | 84.4° | 60.0° |
| C03 | C19 | C18 | H11 | 157.4° | 180.0° |
| C03 | C19 | H12 | H13 | 116.7° | 120.1° |
| C18 | C19 | C03 | C02 | 89.6° | 180.0° |
| C18 | C19 | C03 | C04 | 35.0° | 60.0° |
| C19 | C18 | C17 | H10 | 120.9° | 120.0° |
| C19 | C18 | C17 | H11 | 120.9° | 120.1° |
| C19 | C18 | C17 | C16 | 5.6° | 60.0° |
| C19 | C18 | C17 | H1 | 115.0° | 180.0° |
| C19 | C18 | C17 | H2 | 126.2° | 60.0° |
| C18 | C19 | C03 | H3 | 154.5° | 60.1° |
| C19 | C18 | H10 | H11 | 117.1° | 120.0° |
| C18 | C19 | H12 | H13 | 116.7° | 120.0° |
| C02 | C03 | C04 | H3 | 116.3° | 120.0° |
| C03 | C02 | O01 | O20 | 180.0° | 180.0° |
| C02 | C03 | C04 | C16 | 132.4° | 180.0° |
| C02 | C03 | C04 | C05 | 6.8° | 60.0° |
| C02 | C03 | C04 | H4 | 110.1° | 60.1° |
| C02 | C03 | C19 | H12 | 31.4° | 60.1° |
| C02 | C03 | C19 | H13 | 149.3° | 60.0° |
| C03 | C02 | O20 | H15 | 179.9° | 180.0° |
| C04 | C03 | C02 | O01 | 86.7° | 0.0° |
| C04 | C03 | C02 | O20 | 93.3° | 180.0° |
| C03 | C04 | C16 | C17 | 51.1° | 60.0° |
| C03 | C04 | C16 | C05 | 126.6° | 120.0° |
| C03 | C04 | C16 | H4 | 117.5° | 120.0° |
| C03 | C04 | C05 | H4 | 116.9° | 120.1° |
| C03 | C04 | C05 | O15 | 109.3° | 0.0° |
| C03 | C04 | C05 | N06 | 71.0° | 180.0° |
| C03 | C04 | C16 | H8 | 171.8° | 180.0° |
| C03 | C04 | C16 | H9 | 69.6° | 60.0° |
| C04 | C03 | C19 | H12 | 156.0° | 59.9° |
| C04 | C03 | C19 | H13 | 86.1° | 180.0° |
| C18 | C17 | C16 | H1 | 120.6° | 120.0° |
| C18 | C17 | C16 | H2 | 120.6° | 120.0° |
| C18 | C17 | C16 | C04 | 49.9° | 60.0° |
| C18 | C17 | H1 | H2 | 118.2° | 120.1° |
| C18 | C17 | C16 | H8 | 170.6° | 180.0° |
| C18 | C17 | C16 | H9 | 70.8° | 60.0° |
| C17 | C18 | H10 | H11 | 117.1° | 120.0° |
| C17 | C18 | C19 | H12 | 157.5° | 60.0° |
| C17 | C18 | C19 | H13 | 84.6° | 180.0° |
| O01 | C02 | C03 | H3 | 29.5° | 120.0° |
| O01 | C02 | O20 | H15 | 0.0° | 0.0° |
| O20 | C02 | C03 | H3 | 150.5° | 60.0° |
| C17 | C16 | C04 | H8 | 120.7° | 120.0° |
| C17 | C16 | C04 | H9 | 120.7° | 120.0° |
| C17 | C16 | C04 | C05 | 75.5° | 60.0° |
| C16 | C17 | H1 | H2 | 118.2° | 120.0° |
| C17 | C16 | C04 | H4 | 168.6° | 180.0° |
| C17 | C16 | H8 | H9 | 117.8° | 120.0° |
| C16 | C17 | C18 | H10 | 126.5° | 60.0° |
| C16 | C17 | C18 | H11 | 115.3° | 179.9° |
| C16 | C04 | C05 | H4 | 116.1° | 120.0° |
| C16 | C04 | C05 | O15 | 123.7° | 120.0° |
| C16 | C04 | C05 | N06 | 56.0° | 60.0° |
| C04 | C16 | C17 | H1 | 70.6° | 180.0° |
| C04 | C16 | C17 | H2 | 170.5° | 59.9° |
| C16 | C04 | C03 | H3 | 111.4° | 60.0° |
| C04 | C16 | H8 | H9 | 117.8° | 120.0° |
| C04 | C05 | O15 | N06 | 179.7° | 180.0° |
| C04 | C05 | N06 | C07 | 179.4° | 174.7° |
| C05 | C04 | C03 | H3 | 123.1° | 180.0° |
| C05 | C04 | C16 | H8 | 45.2° | 60.0° |
| C05 | C04 | C16 | H9 | 163.8° | 180.0° |
| C04 | C05 | N06 | H14 | 0.5° | 5.3° |
| O15 | C05 | N06 | C07 | 0.2° | 5.2° |
| O15 | C05 | C04 | H4 | 7.6° | 120.0° |
| O15 | C05 | N06 | H14 | 179.8° | 174.8° |
| C05 | N06 | C07 | H14 | 180.0° | 180.0° |
| C05 | N06 | C07 | C14 | 82.0° | 33.4° |
| C05 | N06 | C07 | C08 | 97.8° | 146.9° |
| N06 | C05 | C04 | H4 | 172.0° | 59.9° |
| N06 | C07 | C14 | C08 | 179.8° | 179.7° |
| N06 | C07 | C14 | C12 | 179.9° | 179.7° |
| N06 | C07 | C08 | C09 | 179.8° | 179.7° |
| N06 | C07 | C08 | H5 | 0.2° | 0.3° |
| N06 | C07 | C14 | H7 | 0.1° | 0.3° |
| C07 | C14 | C12 | H7 | 180.0° | 180.0° |
| C14 | C07 | C08 | C09 | 0.1° | 0.0° |
| C07 | C14 | C12 | CL13 | 179.9° | 179.9° |
| C07 | C14 | C12 | C11 | 0.1° | 0.0° |
| C14 | C07 | C08 | H5 | 180.0° | 180.0° |
| C14 | C07 | N06 | H14 | 98.0° | 146.6° |
| C08 | C07 | C14 | C12 | 0.1° | 0.0° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C11 | 0.0° | 0.0° |
| C07 | C08 | C09 | CL10 | 180.0° | 180.0° |
| C08 | C07 | C14 | H7 | 179.9° | 180.0° |
| C08 | C07 | N06 | H14 | 82.2° | 33.1° |
| C14 | C12 | CL13 | C11 | 180.0° | 179.9° |
| C14 | C12 | C11 | C09 | 0.0° | 0.0° |
| C14 | C12 | C11 | H6 | 180.0° | 180.0° |
| C08 | C09 | C11 | C12 | 0.1° | 0.0° |
| C08 | C09 | C11 | CL10 | 180.0° | 180.0° |
| C08 | C09 | C11 | H6 | 179.9° | 180.0° |
| CL13 | C12 | C11 | C09 | 180.0° | 179.9° |
| CL13 | C12 | C11 | H6 | 0.0° | 0.1° |
| CL13 | C12 | C14 | H7 | 0.1° | 0.1° |
| C12 | C11 | C09 | H6 | 180.0° | 180.0° |
| C12 | C11 | C09 | CL10 | 180.0° | 180.0° |
| C11 | C12 | C14 | H7 | 179.9° | 180.0° |
| C11 | C09 | C08 | H5 | 180.0° | 180.0° |
| CL10 | C09 | C08 | H5 | 0.0° | 0.1° |
| CL10 | C09 | C11 | H6 | 0.0° | 0.0° |
| H1 | C17 | C16 | H8 | 50.1° | 60.0° |
| H1 | C17 | C16 | H9 | 168.7° | 60.0° |
| H1 | C17 | C18 | H10 | 6.0° | 60.0° |
| H1 | C17 | C18 | H11 | 124.1° | 60.0° |
| H2 | C17 | C16 | H8 | 68.8° | 60.0° |
| H2 | C17 | C16 | H9 | 49.8° | 180.0° |
| H2 | C17 | C18 | H10 | 112.9° | 180.0° |
| H2 | C17 | C18 | H11 | 5.3° | 60.1° |
| H3 | C03 | C04 | H4 | 6.2° | 59.9° |
| H3 | C03 | C19 | H12 | 84.5° | 180.0° |
| H3 | C03 | C19 | H13 | 33.4° | 59.9° |
| H4 | C04 | C16 | H8 | 70.7° | 60.0° |
| H4 | C04 | C16 | H9 | 47.9° | 60.0° |
| H10 | C18 | C19 | H12 | 36.6° | 180.0° |
| H10 | C18 | C19 | H13 | 154.5° | 60.0° |
| H11 | C18 | C19 | H12 | 81.6° | 60.1° |
| H11 | C18 | C19 | H13 | 36.3° | 60.0° |
