UIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.45Å | |
| O04 | C03 | doub | 1.22Å | 1.18Å | |
| C05 | C03 | sing | 1.48Å | 1.53Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| N07 | C06 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | N07 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N09 | sing | 1.40Å | 1.46Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| N09 | C08 | sing | 1.39Å | 1.46Å | |
| C17 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.45Å | |
| O20 | C19 | doub | 1.22Å | 1.18Å | |
| C21 | C19 | sing | 1.48Å | 1.53Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| F24 | C23 | sing | 1.35Å | 1.36Å | |
| C25 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| BR27 | C26 | sing | 1.89Å | 1.94Å | |
| C28 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.40Å | 1.45Å | |
| C29 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C29 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C28 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 119.9° | 120.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| C01 | N02 | H021 | 120.1° | 120.1° |
| N02 | C03 | O04 | 120.0° | 120.0° |
| N02 | C03 | C05 | 120.2° | 120.0° |
| C03 | N02 | H021 | 120.0° | 119.9° |
| O04 | C03 | C05 | 119.7° | 120.0° |
| C03 | C05 | C06 | 120.4° | 120.5° |
| C03 | C05 | C29 | 121.2° | 120.5° |
| C05 | C06 | N07 | 122.4° | 120.8° |
| C06 | C05 | C29 | 118.4° | 119.1° |
| C05 | C06 | H061 | 118.8° | 119.6° |
| C06 | N07 | C08 | 120.7° | 121.9° |
| N07 | C06 | H061 | 118.8° | 119.6° |
| N07 | C08 | N09 | 118.0° | 119.6° |
| N07 | C08 | C17 | 120.3° | 120.8° |
| N09 | C10 | C11 | 120.0° | 120.1° |
| C10 | N09 | C08 | 122.2° | 120.0° |
| N09 | C10 | C15 | 120.1° | 120.1° |
| C10 | N09 | H091 | 118.9° | 120.0° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C11 | C10 | C15 | 119.9° | 119.9° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C12 | C11 | H111 | 119.9° | 120.1° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C14 | C13 | H131 | 119.9° | 119.9° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.1° |
| C14 | C15 | C10 | 119.8° | 119.9° |
| C15 | C14 | H141 | 119.9° | 119.9° |
| C16 | C15 | C10 | 120.9° | 120.0° |
| C15 | C16 | H161 | 109.5° | 109.4° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| N09 | C08 | C17 | 121.7° | 119.5° |
| C08 | N09 | H091 | 118.9° | 120.0° |
| C08 | C17 | N18 | 120.4° | 120.5° |
| C08 | C17 | C29 | 119.9° | 119.1° |
| N18 | C19 | O20 | 119.5° | 120.0° |
| N18 | C19 | C21 | 120.5° | 120.0° |
| C19 | N18 | C17 | 119.0° | 120.0° |
| C19 | N18 | H181 | 120.5° | 120.0° |
| O20 | C19 | C21 | 120.0° | 120.0° |
| C19 | C21 | C22 | 121.0° | 120.1° |
| C19 | C21 | C28 | 119.0° | 120.2° |
| C21 | C22 | C23 | 119.8° | 119.8° |
| C22 | C21 | C28 | 120.0° | 119.7° |
| C21 | C22 | H221 | 120.1° | 120.1° |
| C22 | C23 | F24 | 120.1° | 119.9° |
| C22 | C23 | C25 | 120.1° | 120.1° |
| C23 | C22 | H221 | 120.1° | 120.1° |
| F24 | C23 | C25 | 119.8° | 119.9° |
| C23 | C25 | C26 | 119.9° | 120.2° |
| C23 | C25 | H251 | 120.1° | 119.9° |
| C25 | C26 | BR27 | 121.4° | 119.9° |
| C25 | C26 | C28 | 119.9° | 120.2° |
| C26 | C25 | H251 | 120.0° | 119.9° |
| BR27 | C26 | C28 | 118.7° | 119.9° |
| C26 | C28 | C21 | 120.3° | 119.9° |
| C26 | C28 | H281 | 119.8° | 120.1° |
| N18 | C17 | C29 | 119.8° | 120.4° |
| C17 | N18 | H181 | 120.5° | 120.0° |
| C17 | C29 | C05 | 118.4° | 118.3° |
| C17 | C29 | H291 | 120.8° | 120.9° |
| C05 | C29 | H291 | 120.8° | 120.8° |
| C21 | C28 | H281 | 119.8° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H163 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H021 | 180.0° | 180.0° |
| C01 | N02 | C03 | O04 | 0.0° | 0.0° |
| C01 | N02 | C03 | C05 | 180.0° | 179.9° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 119.9° |
| N02 | C03 | O04 | C05 | 180.0° | 179.9° |
| N02 | C03 | C05 | C06 | 179.9° | 0.0° |
| N02 | C03 | C05 | C29 | 0.0° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 60.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 180.0° |
| O04 | C03 | C05 | C06 | 0.1° | 180.0° |
| O04 | C03 | C05 | C29 | 180.0° | 0.1° |
| O04 | C03 | N02 | H021 | 179.9° | 180.0° |
| C03 | C05 | C06 | C29 | 179.9° | 179.9° |
| C03 | C05 | C06 | N07 | 179.8° | 179.9° |
| C03 | C05 | C29 | C17 | 180.0° | 180.0° |
| C03 | C05 | C06 | H061 | 0.2° | 0.0° |
| C03 | C05 | C29 | H291 | 0.0° | 0.1° |
| C05 | C03 | N02 | H021 | 0.0° | 0.0° |
| C05 | C06 | N07 | H061 | 180.0° | 179.9° |
| C05 | C06 | N07 | C08 | 0.3° | 0.0° |
| C06 | C05 | C29 | C17 | 0.0° | 0.0° |
| C06 | C05 | C29 | H291 | 179.9° | 180.0° |
| C06 | N07 | C08 | N09 | 179.7° | 180.0° |
| C06 | N07 | C08 | C17 | 0.2° | 0.0° |
| N07 | C06 | C05 | C29 | 0.3° | 0.0° |
| N07 | C08 | N09 | C10 | 144.6° | 3.1° |
| N07 | C08 | N09 | C17 | 179.9° | 180.0° |
| N07 | C08 | C17 | N18 | 180.0° | 179.7° |
| N07 | C08 | C17 | C29 | 0.1° | 0.0° |
| C08 | N07 | C06 | H061 | 179.7° | 180.0° |
| N07 | C08 | N09 | H091 | 35.4° | 176.9° |
| N09 | C10 | C11 | C15 | 179.6° | 179.7° |
| N09 | C10 | C11 | C12 | 179.7° | 180.0° |
| N09 | C10 | C15 | C14 | 179.6° | 180.0° |
| N09 | C10 | C15 | C16 | 0.1° | 0.0° |
| C10 | N09 | C08 | H091 | 180.0° | 180.0° |
| C10 | N09 | C08 | C17 | 35.6° | 176.9° |
| N09 | C10 | C11 | H111 | 0.3° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.2° |
| C11 | C10 | C15 | C16 | 179.6° | 179.8° |
| C11 | C10 | N09 | C08 | 51.9° | 34.3° |
| C10 | C11 | C12 | H121 | 179.9° | 179.7° |
| C11 | C10 | N09 | H091 | 128.1° | 145.7° |
| C11 | C12 | C13 | H121 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | C15 | 0.2° | 0.3° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C12 | C11 | H111 | 179.9° | 179.9° |
| C12 | C13 | C14 | H141 | 179.8° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H121 | 180.0° | 180.0° |
| C14 | C15 | C16 | C10 | 179.7° | 180.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| C14 | C15 | C16 | H161 | 89.9° | 90.0° |
| C14 | C15 | C16 | H163 | 150.2° | 30.0° |
| C14 | C15 | C16 | H162 | 30.2° | 150.0° |
| C16 | C15 | C14 | H141 | 0.2° | 0.1° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H163 | H162 | 120.0° | 120.0° |
| N09 | C08 | C17 | N18 | 0.2° | 0.2° |
| N09 | C08 | C17 | C29 | 179.9° | 180.0° |
| C08 | N09 | C10 | C15 | 127.6° | 146.0° |
| C08 | C17 | N18 | C19 | 74.3° | 146.3° |
| C08 | C17 | N18 | C29 | 179.9° | 179.8° |
| C08 | C17 | C29 | C05 | 0.1° | 0.1° |
| C08 | C17 | C29 | H291 | 179.9° | 180.0° |
| C17 | C08 | N09 | H091 | 144.4° | 3.1° |
| C08 | C17 | N18 | H181 | 105.6° | 33.7° |
| N18 | C19 | O20 | C21 | 178.9° | 179.9° |
| N18 | C19 | C21 | C22 | 0.3° | 0.4° |
| C19 | N18 | C17 | H181 | 180.0° | 180.0° |
| C19 | N18 | C17 | C29 | 105.8° | 33.5° |
| N18 | C19 | C21 | C28 | 178.8° | 180.0° |
| O20 | C19 | C21 | C22 | 178.6° | 179.7° |
| O20 | C19 | N18 | C17 | 0.4° | 3.5° |
| O20 | C19 | C21 | C28 | 0.1° | 0.1° |
| O20 | C19 | N18 | H181 | 179.6° | 176.5° |
| C19 | C21 | C22 | C28 | 178.5° | 179.6° |
| C19 | C21 | C22 | C23 | 179.3° | 180.0° |
| C19 | C21 | C28 | C26 | 179.4° | 179.9° |
| C21 | C19 | N18 | C17 | 178.5° | 176.4° |
| C19 | C21 | C22 | H221 | 0.7° | 0.1° |
| C19 | C21 | C28 | H281 | 0.6° | 0.1° |
| C21 | C19 | N18 | H181 | 1.5° | 3.6° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | F24 | 179.6° | 180.0° |
| C21 | C22 | C23 | C25 | 0.4° | 0.1° |
| C22 | C21 | C28 | C26 | 0.9° | 0.3° |
| C22 | C21 | C28 | H281 | 179.1° | 179.7° |
| C22 | C23 | F24 | C25 | 180.0° | 179.9° |
| C22 | C23 | C25 | C26 | 0.1° | 0.2° |
| C23 | C22 | C21 | C28 | 0.8° | 0.3° |
| C22 | C23 | C25 | H251 | 179.9° | 180.0° |
| F24 | C23 | C25 | C26 | 180.0° | 179.7° |
| F24 | C23 | C22 | H221 | 0.4° | 0.1° |
| F24 | C23 | C25 | H251 | 0.0° | 0.0° |
| C23 | C25 | C26 | H251 | 180.0° | 179.8° |
| C23 | C25 | C26 | BR27 | 179.9° | 180.0° |
| C23 | C25 | C26 | C28 | 0.0° | 0.2° |
| C25 | C23 | C22 | H221 | 179.6° | 180.0° |
| C25 | C26 | BR27 | C28 | 180.0° | 179.8° |
| C25 | C26 | C28 | C21 | 0.4° | 0.0° |
| C25 | C26 | C28 | H281 | 179.5° | 180.0° |
| BR27 | C26 | C28 | C21 | 179.6° | 179.7° |
| BR27 | C26 | C28 | H281 | 0.4° | 0.3° |
| BR27 | C26 | C25 | H251 | 0.1° | 0.2° |
| C26 | C28 | C21 | H281 | 180.0° | 180.0° |
| C28 | C26 | C25 | H251 | 180.0° | 180.0° |
| N18 | C17 | C29 | C05 | 180.0° | 179.7° |
| N18 | C17 | C29 | H291 | 0.0° | 0.2° |
| C17 | C29 | C05 | H291 | 180.0° | 179.9° |
| C29 | C17 | N18 | H181 | 74.3° | 146.5° |
| C29 | C05 | C06 | H061 | 179.8° | 179.9° |
| C15 | C10 | C11 | H111 | 179.8° | 179.7° |
| C10 | C15 | C14 | H141 | 179.8° | 179.9° |
| C10 | C15 | C16 | H161 | 89.8° | 90.0° |
| C10 | C15 | C16 | H163 | 30.2° | 150.1° |
| C10 | C15 | C16 | H162 | 150.2° | 30.0° |
| C15 | C10 | N09 | H091 | 52.4° | 34.0° |
| C28 | C21 | C22 | H221 | 179.2° | 179.8° |
| H131 | C13 | C12 | H121 | 0.0° | 0.3° |
| H131 | C13 | C14 | H141 | 0.2° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | N02 | H021 | 0.0° | 120.0° |
| H011 | C01 | N02 | H021 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 120.0° | 0.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.3° |
| H161 | C16 | H163 | H162 | 120.0° | 120.0° |
