UJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.43Å | |
| C03 | N02 | sing | 1.35Å | 1.37Å | |
| O04 | C03 | doub | 1.22Å | 1.25Å | |
| C05 | C03 | sing | 1.48Å | 1.50Å | |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.50Å | |
| O09 | C08 | doub | 1.22Å | 1.24Å | |
| N10 | C08 | sing | 1.34Å | 1.41Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.39Å | |
| O16 | C15 | doub | 1.22Å | 1.24Å | |
| C17 | C15 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| F20 | C19 | sing | 1.35Å | 1.35Å | |
| C21 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.51Å | 1.52Å | |
| F25 | C24 | sing | 1.40Å | 1.37Å | |
| F26 | C24 | sing | 1.40Å | 1.37Å | |
| F27 | C24 | sing | 1.40Å | 1.37Å | |
| N14 | C13 | sing | 1.40Å | 1.40Å | |
| C28 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C29 | C11 | sing | 1.51Å | 1.51Å | |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.51Å | 1.48Å | |
| C05 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 122.0° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| C01 | N02 | H021 | 119.0° | 120.0° |
| N02 | C03 | O04 | 120.5° | 120.0° |
| N02 | C03 | C05 | 119.3° | 120.0° |
| C03 | N02 | H021 | 119.0° | 120.0° |
| O04 | C03 | C05 | 120.1° | 120.0° |
| C03 | C05 | C06 | 119.3° | 119.9° |
| C03 | C05 | C28 | 119.5° | 120.0° |
| C05 | C06 | C07 | 118.1° | 119.8° |
| C06 | C05 | C28 | 121.2° | 120.1° |
| C05 | C06 | H061 | 120.9° | 120.1° |
| C06 | C07 | C08 | 130.2° | 132.1° |
| C06 | C07 | C12 | 121.7° | 119.6° |
| C07 | C06 | H061 | 120.9° | 120.1° |
| C07 | C08 | O09 | 127.6° | 124.9° |
| C07 | C08 | N10 | 107.5° | 110.3° |
| C08 | C07 | C12 | 108.1° | 108.2° |
| O09 | C08 | N10 | 124.9° | 124.8° |
| C08 | N10 | C11 | 111.5° | 108.7° |
| C08 | N10 | H101 | 124.3° | 125.7° |
| N10 | C11 | C12 | 104.0° | 106.3° |
| N10 | C11 | C29 | 116.5° | 110.1° |
| N10 | C11 | H111 | 107.3° | 110.1° |
| C11 | N10 | H101 | 124.3° | 125.6° |
| C12 | C13 | N14 | 116.4° | 120.0° |
| C12 | C13 | C28 | 118.0° | 120.0° |
| C13 | C12 | C11 | 130.4° | 133.1° |
| C13 | C12 | C07 | 120.6° | 120.5° |
| N14 | C15 | O16 | 122.5° | 120.0° |
| N14 | C15 | C17 | 117.9° | 120.0° |
| C15 | N14 | C13 | 122.6° | 120.0° |
| C15 | N14 | H141 | 118.7° | 120.1° |
| O16 | C15 | C17 | 119.6° | 120.0° |
| C15 | C17 | C18 | 123.0° | 120.1° |
| C15 | C17 | C23 | 115.5° | 120.1° |
| C17 | C18 | C19 | 118.6° | 119.8° |
| C18 | C17 | C23 | 121.5° | 119.8° |
| C17 | C18 | H181 | 120.7° | 120.1° |
| C18 | C19 | F20 | 119.8° | 119.9° |
| C18 | C19 | C21 | 120.5° | 120.1° |
| C19 | C18 | H181 | 120.7° | 120.1° |
| F20 | C19 | C21 | 119.7° | 120.0° |
| C19 | C21 | C22 | 119.0° | 120.3° |
| C19 | C21 | H211 | 120.5° | 119.8° |
| C21 | C22 | C23 | 121.1° | 120.2° |
| C21 | C22 | C24 | 120.7° | 119.9° |
| C22 | C21 | H211 | 120.5° | 119.9° |
| C23 | C22 | C24 | 118.3° | 119.9° |
| C22 | C23 | C17 | 119.2° | 119.9° |
| C22 | C23 | H231 | 120.4° | 120.0° |
| C22 | C24 | F25 | 113.7° | 109.5° |
| C22 | C24 | F26 | 114.7° | 109.5° |
| C22 | C24 | F27 | 114.3° | 109.5° |
| F25 | C24 | F26 | 104.6° | 109.5° |
| F25 | C24 | F27 | 104.7° | 109.5° |
| F26 | C24 | F27 | 103.6° | 109.5° |
| N14 | C13 | C28 | 125.6° | 120.0° |
| C13 | N14 | H141 | 118.7° | 119.9° |
| C13 | C28 | C05 | 120.3° | 120.0° |
| C13 | C28 | H281 | 119.8° | 120.1° |
| C12 | C11 | C29 | 115.0° | 110.1° |
| C11 | C12 | C07 | 108.9° | 106.5° |
| C12 | C11 | H111 | 106.6° | 110.1° |
| C11 | C29 | C30 | 117.5° | 120.0° |
| C11 | C29 | C34 | 123.7° | 120.0° |
| C29 | C11 | H111 | 106.8° | 110.0° |
| C29 | C30 | C31 | 121.2° | 120.0° |
| C30 | C29 | C34 | 118.9° | 120.0° |
| C29 | C30 | H301 | 119.4° | 120.0° |
| C30 | C31 | C32 | 119.8° | 120.0° |
| C31 | C30 | H301 | 119.4° | 119.9° |
| C30 | C31 | H311 | 120.1° | 120.1° |
| C31 | C32 | C33 | 119.5° | 120.0° |
| C32 | C31 | H311 | 120.1° | 120.0° |
| C31 | C32 | H321 | 120.2° | 120.0° |
| C32 | C33 | C34 | 121.2° | 120.0° |
| C33 | C32 | H321 | 120.3° | 120.0° |
| C32 | C33 | H331 | 119.4° | 120.0° |
| C33 | C34 | C35 | 117.7° | 120.0° |
| C33 | C34 | C29 | 119.4° | 120.0° |
| C34 | C33 | H331 | 119.4° | 120.0° |
| C35 | C34 | C29 | 122.8° | 120.0° |
| C34 | C35 | H353 | 109.5° | 109.5° |
| C34 | C35 | H351 | 109.5° | 109.5° |
| C34 | C35 | H352 | 109.4° | 109.5° |
| C05 | C28 | H281 | 119.8° | 119.9° |
| C17 | C23 | H231 | 120.4° | 120.1° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H353 | C35 | H351 | 109.4° | 109.5° |
| H353 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H352 | 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° | 179.9° |
| C01 | N02 | C03 | O04 | 0.1° | 0.1° |
| C01 | N02 | C03 | C05 | 180.0° | 180.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.1° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C03 | O04 | C05 | 180.0° | 180.0° |
| N02 | C03 | C05 | C06 | 179.9° | 180.0° |
| N02 | C03 | C05 | C28 | 0.0° | 0.0° |
| C03 | N02 | C01 | H012 | 180.0° | 180.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.1° |
| O04 | C03 | C05 | C06 | 0.0° | 0.0° |
| O04 | C03 | C05 | C28 | 180.0° | 180.0° |
| O04 | C03 | N02 | H021 | 180.0° | 180.0° |
| C03 | C05 | C06 | C28 | 180.0° | 180.0° |
| C03 | C05 | C06 | C07 | 179.9° | 180.0° |
| C03 | C05 | C28 | C13 | 179.6° | 180.0° |
| C03 | C05 | C28 | H281 | 0.4° | 0.0° |
| C03 | C05 | C06 | H061 | 0.1° | 0.0° |
| C05 | C03 | N02 | H021 | 0.0° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C06 | C05 | C28 | C13 | 0.3° | 0.1° |
| C05 | C06 | C07 | C12 | 0.1° | 0.0° |
| C06 | C05 | C28 | H281 | 179.7° | 180.0° |
| C06 | C07 | C08 | C12 | 179.8° | 180.0° |
| C06 | C07 | C08 | O09 | 0.3° | 0.0° |
| C06 | C07 | C08 | N10 | 179.9° | 180.0° |
| C06 | C07 | C12 | C13 | 0.4° | 0.0° |
| C06 | C07 | C12 | C11 | 179.9° | 180.0° |
| C07 | C06 | C05 | C28 | 0.1° | 0.1° |
| C07 | C08 | O09 | N10 | 179.5° | 180.0° |
| C07 | C08 | N10 | C11 | 0.4° | 0.0° |
| C08 | C07 | C12 | C13 | 179.5° | 180.0° |
| C08 | C07 | C12 | C11 | 0.1° | 0.0° |
| C08 | C07 | C06 | H061 | 0.1° | 0.0° |
| C07 | C08 | N10 | H101 | 179.6° | 180.0° |
| O09 | C08 | N10 | C11 | 180.0° | 180.0° |
| O09 | C08 | C07 | C12 | 179.9° | 180.0° |
| O09 | C08 | N10 | H101 | 0.1° | 0.0° |
| C08 | N10 | C11 | H101 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 0.4° | 0.0° |
| C08 | N10 | C11 | C29 | 128.1° | 119.3° |
| N10 | C08 | C07 | C12 | 0.3° | 0.0° |
| C08 | N10 | C11 | H111 | 112.4° | 119.2° |
| N10 | C11 | C12 | C13 | 179.7° | 180.0° |
| N10 | C11 | C12 | C29 | 128.6° | 119.2° |
| N10 | C11 | C12 | H111 | 113.2° | 119.2° |
| N10 | C11 | C29 | H111 | 119.8° | 121.5° |
| N10 | C11 | C29 | C30 | 88.1° | 103.6° |
| N10 | C11 | C12 | C07 | 0.2° | 0.0° |
| N10 | C11 | C29 | C34 | 92.7° | 76.6° |
| C12 | C13 | N14 | C15 | 55.0° | 146.0° |
| C12 | C13 | N14 | C28 | 178.5° | 179.7° |
| C13 | C12 | C11 | C07 | 179.5° | 180.0° |
| C13 | C12 | C11 | C29 | 51.7° | 60.8° |
| C12 | C13 | C28 | C05 | 0.8° | 0.0° |
| C12 | C13 | C28 | H281 | 179.2° | 180.0° |
| C13 | C12 | C11 | H111 | 66.5° | 60.8° |
| C12 | C13 | N14 | H141 | 125.0° | 34.0° |
| N14 | C15 | O16 | C17 | 179.0° | 180.0° |
| N14 | C15 | C17 | C18 | 1.1° | 5.5° |
| C15 | N14 | C13 | H141 | 180.0° | 180.0° |
| C15 | N14 | C13 | C28 | 126.5° | 33.7° |
| N14 | C15 | C17 | C23 | 179.0° | 174.7° |
| O16 | C15 | C17 | C18 | 179.9° | 174.5° |
| O16 | C15 | N14 | C13 | 3.7° | 4.7° |
| O16 | C15 | C17 | C23 | 0.1° | 5.3° |
| O16 | C15 | N14 | H141 | 176.3° | 175.3° |
| C15 | C17 | C18 | C23 | 179.9° | 179.7° |
| C15 | C17 | C18 | C19 | 179.9° | 179.9° |
| C15 | C17 | C23 | C22 | 179.9° | 180.0° |
| C17 | C15 | N14 | C13 | 177.3° | 175.3° |
| C15 | C17 | C18 | H181 | 0.0° | 0.0° |
| C15 | C17 | C23 | H231 | 0.1° | 0.0° |
| C17 | C15 | N14 | H141 | 2.7° | 4.7° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | F20 | 179.9° | 180.0° |
| C17 | C18 | C19 | C21 | 0.1° | 0.0° |
| C18 | C17 | C23 | C22 | 0.2° | 0.2° |
| C18 | C17 | C23 | H231 | 179.8° | 179.8° |
| C18 | C19 | F20 | C21 | 180.0° | 180.0° |
| C18 | C19 | C21 | C22 | 0.1° | 0.2° |
| C19 | C18 | C17 | C23 | 0.1° | 0.2° |
| C18 | C19 | C21 | H211 | 179.9° | 180.0° |
| F20 | C19 | C21 | C22 | 179.9° | 179.8° |
| F20 | C19 | C21 | H211 | 0.2° | 0.0° |
| F20 | C19 | C18 | H181 | 0.1° | 0.1° |
| C19 | C21 | C22 | H211 | 180.0° | 179.8° |
| C19 | C21 | C22 | C23 | 0.2° | 0.2° |
| C19 | C21 | C22 | C24 | 179.9° | 180.0° |
| C21 | C19 | C18 | H181 | 179.9° | 179.9° |
| C21 | C22 | C23 | C24 | 179.7° | 179.8° |
| C21 | C22 | C24 | F25 | 25.2° | 0.1° |
| C21 | C22 | C24 | F26 | 95.2° | 119.9° |
| C21 | C22 | C24 | F27 | 145.3° | 120.0° |
| C21 | C22 | C23 | C17 | 0.2° | 0.1° |
| C21 | C22 | C23 | H231 | 179.8° | 179.9° |
| C23 | C22 | C24 | F25 | 155.1° | 179.8° |
| C23 | C22 | C24 | F26 | 84.5° | 60.2° |
| C23 | C22 | C24 | F27 | 35.0° | 59.8° |
| C22 | C23 | C17 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.8° | 180.0° |
| C22 | C24 | F25 | F26 | 125.9° | 120.0° |
| C22 | C24 | F25 | F27 | 125.4° | 120.0° |
| C22 | C24 | F26 | F27 | 125.3° | 120.0° |
| C24 | C22 | C23 | C17 | 179.9° | 179.8° |
| C24 | C22 | C21 | H211 | 0.1° | 0.2° |
| C24 | C22 | C23 | H231 | 0.1° | 0.2° |
| F25 | C24 | F26 | F27 | 109.4° | 120.0° |
| N14 | C13 | C12 | C11 | 1.1° | 0.3° |
| N14 | C13 | C28 | C05 | 179.3° | 179.7° |
| N14 | C13 | C12 | C07 | 179.4° | 179.7° |
| N14 | C13 | C28 | H281 | 0.7° | 0.3° |
| C28 | C13 | C12 | C11 | 179.8° | 180.0° |
| C13 | C28 | C05 | H281 | 180.0° | 179.9° |
| C28 | C13 | C12 | C07 | 0.8° | 0.0° |
| C28 | C13 | N14 | H141 | 53.5° | 146.3° |
| C12 | C11 | C29 | H111 | 118.1° | 121.6° |
| C12 | C11 | C29 | C30 | 34.0° | 13.3° |
| C12 | C11 | C29 | C34 | 145.2° | 166.5° |
| C12 | C11 | N10 | H101 | 179.6° | 180.0° |
| C11 | C29 | C30 | C34 | 179.3° | 179.8° |
| C11 | C29 | C30 | C31 | 179.7° | 179.9° |
| C11 | C29 | C34 | C33 | 179.6° | 179.7° |
| C11 | C29 | C34 | C35 | 0.3° | 0.1° |
| C29 | C11 | C12 | C07 | 128.8° | 119.3° |
| C11 | C29 | C30 | H301 | 0.3° | 0.0° |
| C29 | C11 | N10 | H101 | 51.9° | 60.7° |
| C29 | C30 | C31 | H301 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.2° | 0.0° |
| C30 | C29 | C34 | C33 | 0.3° | 0.5° |
| C30 | C29 | C34 | C35 | 179.5° | 179.7° |
| C30 | C29 | C11 | H111 | 152.1° | 134.9° |
| C29 | C30 | C31 | H311 | 179.8° | 180.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.1° | 0.0° |
| C31 | C30 | C29 | C34 | 0.4° | 0.3° |
| C30 | C31 | C32 | H321 | 179.9° | 180.0° |
| C31 | C32 | C33 | H321 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.2° | 0.2° |
| C32 | C31 | C30 | H301 | 179.8° | 180.0° |
| C31 | C32 | C33 | H331 | 179.8° | 179.9° |
| C32 | C33 | C34 | H331 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 179.9° | 179.8° |
| C32 | C33 | C34 | C29 | 0.0° | 0.5° |
| C33 | C32 | C31 | H311 | 179.9° | 180.0° |
| C33 | C34 | C35 | C29 | 179.9° | 179.8° |
| C34 | C33 | C32 | H321 | 179.8° | 179.8° |
| C33 | C34 | C35 | H353 | 89.9° | 85.2° |
| C33 | C34 | C35 | H351 | 150.1° | 34.8° |
| C33 | C34 | C35 | H352 | 30.0° | 154.8° |
| C35 | C34 | C33 | H331 | 0.2° | 0.1° |
| C34 | C35 | H353 | H351 | 120.0° | 120.0° |
| C34 | C35 | H353 | H352 | 120.0° | 120.0° |
| C34 | C35 | H351 | H352 | 120.0° | 120.0° |
| C28 | C05 | C06 | H061 | 179.9° | 180.0° |
| C12 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C12 | C11 | H111 | 113.0° | 119.2° |
| C23 | C17 | C18 | H181 | 179.9° | 179.7° |
| C34 | C29 | C11 | H111 | 27.2° | 44.9° |
| C34 | C29 | C30 | H301 | 179.6° | 179.8° |
| C29 | C34 | C33 | H331 | 180.0° | 179.7° |
| C29 | C34 | C35 | H353 | 89.9° | 94.6° |
| C29 | C34 | C35 | H351 | 30.1° | 145.4° |
| C29 | C34 | C35 | H352 | 150.1° | 25.4° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 0.0° | 0.0° |
| H011 | C01 | N02 | H021 | 120.0° | 119.9° |
| H013 | C01 | N02 | H021 | 120.0° | 120.0° |
| H111 | C11 | N10 | H101 | 67.6° | 60.8° |
| H301 | C30 | C31 | H311 | 0.2° | 0.1° |
| H311 | C31 | C32 | H321 | 0.1° | 0.1° |
| H321 | C32 | C33 | H331 | 0.2° | 0.1° |
| H353 | C35 | H351 | H352 | 120.0° | 120.0° |
