I5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.54Å | |
| C15 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| O10 | C08 | doub | 1.22Å | 1.26Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.35Å | 1.27Å | |
| C08 | C07 | sing | 1.42Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.51Å | |
| C06 | C07 | doub | 1.35Å | 1.32Å | |
| C06 | C05 | sing | 1.47Å | 1.53Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C12 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.39Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| O09 | H1 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.3° | 120.2° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C20 | C19 | H191 | 120.3° | 119.9° |
| C19 | C20 | H201 | 120.2° | 119.9° |
| C19 | C18 | C17 | 120.7° | 120.2° |
| C19 | C18 | H181 | 119.7° | 119.9° |
| C18 | C19 | H191 | 120.4° | 119.9° |
| C20 | C21 | C16 | 121.5° | 119.9° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 119.2° | 120.0° |
| C18 | C17 | C16 | 120.1° | 119.9° |
| C18 | C17 | H171 | 120.0° | 120.1° |
| C17 | C18 | H181 | 119.7° | 119.9° |
| C21 | C16 | C17 | 118.8° | 119.7° |
| C21 | C16 | C15 | 119.3° | 120.1° |
| C16 | C21 | H211 | 119.3° | 120.0° |
| C17 | C16 | C15 | 121.8° | 120.1° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C16 | C15 | C22 | 122.6° | 120.0° |
| C16 | C15 | C14 | 117.8° | 120.1° |
| C22 | C15 | C14 | 119.5° | 119.9° |
| C15 | C22 | C23 | 119.3° | 120.1° |
| C15 | C22 | H221 | 120.3° | 120.0° |
| C15 | C14 | C13 | 120.9° | 119.7° |
| C15 | C14 | H141 | 119.5° | 120.1° |
| C22 | C23 | C24 | 121.5° | 120.3° |
| C23 | C22 | H221 | 120.4° | 119.9° |
| C22 | C23 | H231 | 119.2° | 119.9° |
| O10 | C08 | O09 | 120.8° | 120.0° |
| O10 | C08 | C07 | 119.4° | 120.0° |
| C14 | C13 | C24 | 119.5° | 119.9° |
| C14 | C13 | C12 | 117.3° | 120.1° |
| C13 | C14 | H141 | 119.5° | 120.1° |
| O09 | C08 | C07 | 119.5° | 120.0° |
| C08 | O09 | H1 | 109.5° | 114.0° |
| C08 | C07 | C06 | 121.7° | 120.0° |
| C08 | C07 | H071 | 119.1° | 120.0° |
| C23 | C24 | C13 | 119.3° | 120.1° |
| C23 | C24 | C25 | 118.3° | 119.9° |
| C24 | C23 | H231 | 119.2° | 119.9° |
| C24 | C13 | C12 | 123.2° | 120.1° |
| C13 | C24 | C25 | 122.4° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | C02 | 120.3° | 120.0° |
| C07 | C06 | C05 | 118.2° | 120.0° |
| C07 | C06 | H061 | 120.9° | 120.0° |
| C06 | C07 | H071 | 119.2° | 120.0° |
| C06 | C05 | C11 | 116.1° | 120.1° |
| C06 | C05 | C04 | 123.8° | 120.1° |
| C05 | C06 | H061 | 120.9° | 120.0° |
| C12 | C11 | C05 | 120.9° | 119.8° |
| C11 | C12 | C02 | 119.8° | 119.8° |
| C12 | C11 | H111 | 119.6° | 120.1° |
| C11 | C05 | C04 | 120.0° | 119.9° |
| C05 | C11 | H111 | 119.5° | 120.1° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| C12 | C02 | O01 | 117.4° | 119.9° |
| C12 | C02 | C03 | 119.6° | 120.1° |
| C05 | C04 | C03 | 119.2° | 120.1° |
| C05 | C04 | H041 | 120.4° | 119.9° |
| O01 | C02 | C03 | 122.9° | 120.0° |
| C02 | O01 | H011 | 109.5° | 113.9° |
| C02 | C03 | C04 | 120.5° | 120.3° |
| C02 | C03 | H031 | 119.8° | 119.9° |
| C04 | C03 | H031 | 119.7° | 119.9° |
| C03 | C04 | H041 | 120.4° | 120.0° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 1.6° | 0.0° |
| C19 | C20 | C21 | C16 | 0.7° | 0.5° |
| C20 | C19 | C18 | H181 | 178.4° | 180.0° |
| C19 | C20 | C21 | H211 | 179.3° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.3° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 1.7° | 0.1° |
| C19 | C18 | C17 | H171 | 178.3° | 179.9° |
| C18 | C19 | C20 | H201 | 178.9° | 180.0° |
| C20 | C21 | C16 | H211 | 180.0° | 179.5° |
| C20 | C21 | C16 | C17 | 0.8° | 0.5° |
| C20 | C21 | C16 | C15 | 177.5° | 179.7° |
| C21 | C20 | C19 | H191 | 178.8° | 180.0° |
| C18 | C17 | C16 | C21 | 1.2° | 0.2° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 177.9° | 180.0° |
| C17 | C18 | C19 | H191 | 178.3° | 179.7° |
| C21 | C16 | C17 | C15 | 176.6° | 179.8° |
| C21 | C16 | C15 | C22 | 43.8° | 179.7° |
| C21 | C16 | C15 | C14 | 133.5° | 0.2° |
| C21 | C16 | C17 | H171 | 178.8° | 179.8° |
| C16 | C21 | C20 | H201 | 179.3° | 179.7° |
| C17 | C16 | C15 | C22 | 139.6° | 0.1° |
| C17 | C16 | C15 | C14 | 43.1° | 179.9° |
| C16 | C17 | C18 | H181 | 178.3° | 180.0° |
| C17 | C16 | C21 | H211 | 179.2° | 180.0° |
| C16 | C15 | C22 | C14 | 177.2° | 179.9° |
| C16 | C15 | C22 | C23 | 178.4° | 180.0° |
| C16 | C15 | C14 | C13 | 178.0° | 180.0° |
| C16 | C15 | C14 | H141 | 2.0° | 0.0° |
| C15 | C16 | C17 | H171 | 2.1° | 0.0° |
| C15 | C16 | C21 | H211 | 2.5° | 0.2° |
| C16 | C15 | C22 | H221 | 1.5° | 0.1° |
| C15 | C22 | C23 | H221 | 180.0° | 179.9° |
| C22 | C15 | C14 | C13 | 0.6° | 0.0° |
| C15 | C22 | C23 | C24 | 0.7° | 0.1° |
| C22 | C15 | C14 | H141 | 179.4° | 179.9° |
| C15 | C22 | C23 | H231 | 179.3° | 180.0° |
| C14 | C15 | C22 | C23 | 1.2° | 0.1° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | C24 | 0.4° | 0.0° |
| C15 | C14 | C13 | C12 | 179.7° | 179.8° |
| C14 | C15 | C22 | H221 | 178.8° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C13 | 0.3° | 0.0° |
| C22 | C23 | C24 | C25 | 179.1° | 179.8° |
| O10 | C08 | O09 | C07 | 174.3° | 180.0° |
| O10 | C08 | C07 | C06 | 9.5° | 0.0° |
| O10 | C08 | C07 | H071 | 170.5° | 180.0° |
| O10 | C08 | O09 | H1 | 0.0° | 0.0° |
| C14 | C13 | C24 | C23 | 0.9° | 0.0° |
| C14 | C13 | C24 | C12 | 179.2° | 179.8° |
| C14 | C13 | C12 | C11 | 52.8° | 65.3° |
| C14 | C13 | C24 | C25 | 179.6° | 179.7° |
| C14 | C13 | C12 | C02 | 125.1° | 114.7° |
| O09 | C08 | C07 | C06 | 176.1° | 180.0° |
| O09 | C08 | C07 | H071 | 3.8° | 0.1° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 176.0° | 180.0° |
| C08 | C07 | C06 | H061 | 4.0° | 0.1° |
| C07 | C08 | O09 | H1 | 174.3° | 180.0° |
| C23 | C24 | C13 | C25 | 178.8° | 179.7° |
| C23 | C24 | C13 | C12 | 179.9° | 179.8° |
| C24 | C23 | C22 | H221 | 179.3° | 180.0° |
| C23 | C24 | C25 | H251 | 89.4° | 90.3° |
| C23 | C24 | C25 | H252 | 150.6° | 29.7° |
| C23 | C24 | C25 | H253 | 30.6° | 149.7° |
| C24 | C13 | C12 | C11 | 127.9° | 115.0° |
| C24 | C13 | C12 | C02 | 54.1° | 65.1° |
| C24 | C13 | C14 | H141 | 179.6° | 180.0° |
| C13 | C24 | C23 | H231 | 179.7° | 180.0° |
| C13 | C24 | C25 | H251 | 89.3° | 90.0° |
| C13 | C24 | C25 | H252 | 30.7° | 150.0° |
| C13 | C24 | C25 | H253 | 150.7° | 30.0° |
| C13 | C12 | C11 | C02 | 178.0° | 180.0° |
| C13 | C12 | C11 | C05 | 178.3° | 180.0° |
| C12 | C13 | C24 | C25 | 1.1° | 0.0° |
| C13 | C12 | C02 | O01 | 0.6° | 0.1° |
| C13 | C12 | C02 | C03 | 177.7° | 180.0° |
| C13 | C12 | C11 | H111 | 1.7° | 0.3° |
| C12 | C13 | C14 | H141 | 0.3° | 0.3° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C11 | 137.3° | 180.0° |
| C07 | C06 | C05 | C04 | 40.9° | 0.1° |
| C06 | C05 | C11 | C12 | 178.2° | 179.9° |
| C06 | C05 | C11 | C04 | 178.3° | 179.9° |
| C06 | C05 | C04 | C03 | 177.0° | 180.0° |
| C06 | C05 | C11 | H111 | 1.8° | 0.2° |
| C06 | C05 | C04 | H041 | 3.0° | 0.1° |
| C05 | C06 | C07 | H071 | 4.0° | 0.1° |
| C12 | C11 | C05 | H111 | 180.0° | 179.7° |
| C12 | C11 | C05 | C04 | 0.1° | 0.0° |
| C11 | C12 | C02 | O01 | 177.3° | 180.0° |
| C11 | C12 | C02 | C03 | 0.3° | 0.0° |
| C05 | C11 | C12 | C02 | 0.3° | 0.0° |
| C11 | C05 | C04 | C03 | 1.2° | 0.1° |
| C11 | C05 | C04 | H041 | 178.8° | 180.0° |
| C11 | C05 | C06 | H061 | 42.7° | 0.1° |
| C25 | C24 | C23 | H231 | 0.8° | 0.3° |
| C24 | C25 | H251 | H252 | 120.0° | 120.1° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C12 | C02 | O01 | C03 | 176.9° | 179.9° |
| C12 | C02 | C03 | C04 | 1.3° | 0.0° |
| C02 | C12 | C11 | H111 | 179.7° | 179.7° |
| C12 | C02 | O01 | H011 | 180.0° | 90.0° |
| C12 | C02 | C03 | H031 | 178.7° | 180.0° |
| C05 | C04 | C03 | C02 | 1.8° | 0.1° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C04 | C05 | C11 | H111 | 179.9° | 179.7° |
| C05 | C04 | C03 | H031 | 178.2° | 179.9° |
| C04 | C05 | C06 | H061 | 139.1° | 180.0° |
| O01 | C02 | C03 | C04 | 178.2° | 180.0° |
| O01 | C02 | C03 | H031 | 1.8° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | O01 | H011 | 3.0° | 90.0° |
| C02 | C03 | C04 | H041 | 178.2° | 180.0° |
| H171 | C17 | C18 | H181 | 1.7° | 0.0° |
| H181 | C18 | C19 | H191 | 1.7° | 0.3° |
| H191 | C19 | C20 | H201 | 1.2° | 0.3° |
| H201 | C20 | C21 | H211 | 0.7° | 0.2° |
| H221 | C22 | C23 | H231 | 0.7° | 0.1° |
| H031 | C03 | C04 | H041 | 1.8° | 0.0° |
| H061 | C06 | C07 | H071 | 176.0° | 180.0° |
| H251 | C25 | H252 | H253 | 120.0° | 119.9° |
