55U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | N19 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| N19 | C18 | sing | 1.38Å | 1.44Å | |
| N23 | C22 | sing | 1.47Å | 1.46Å | |
| C18 | N24 | doub | 1.32Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| N24 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C12 | sing | 1.42Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.46Å | |
| C10 | C07 | sing | 1.48Å | 1.40Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | N02 | sing | 1.39Å | 1.47Å | |
| C04 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | N13 | doub | 1.33Å | 1.38Å | Aromatic |
| N02 | C03 | sing | 1.46Å | 1.46Å | |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.31Å | 1.38Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| C08 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å | |
| N23 | H22 | sing | 1.01Å | 1.00Å | |
| N23 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | N19 | 117.7° | 109.5° |
| C20 | C21 | C22 | 119.2° | 109.5° |
| C21 | C20 | H2 | 107.4° | 109.5° |
| C21 | C20 | H3 | 107.4° | 109.5° |
| C20 | C21 | H4 | 107.0° | 109.5° |
| C20 | C21 | H5 | 107.0° | 109.5° |
| C20 | N19 | C18 | 152.0° | 120.0° |
| N19 | C20 | H2 | 107.4° | 109.4° |
| N19 | C20 | H3 | 107.4° | 109.5° |
| C20 | N19 | H21 | 98.0° | 120.0° |
| C21 | C22 | N23 | 115.3° | 109.4° |
| C22 | C21 | H4 | 107.0° | 109.5° |
| C22 | C21 | H5 | 107.0° | 109.4° |
| C21 | C22 | H6 | 108.0° | 109.4° |
| C21 | C22 | H7 | 108.0° | 109.4° |
| N19 | C18 | N24 | 111.5° | 120.0° |
| N19 | C18 | C17 | 127.5° | 120.0° |
| C18 | N19 | H21 | 98.0° | 120.0° |
| N23 | C22 | H6 | 108.0° | 109.5° |
| N23 | C22 | H7 | 108.0° | 109.5° |
| C22 | N23 | H22 | 109.5° | 111.0° |
| C22 | N23 | H23 | 109.4° | 111.0° |
| N24 | C18 | C17 | 121.0° | 119.9° |
| C18 | N24 | C10 | 121.9° | 122.4° |
| C18 | C17 | C16 | 122.4° | 122.0° |
| C18 | C17 | C12 | 118.0° | 119.1° |
| N24 | C10 | C07 | 115.3° | 119.2° |
| N24 | C10 | C11 | 118.4° | 121.7° |
| C17 | C16 | C15 | 120.7° | 118.1° |
| C16 | C17 | C12 | 119.6° | 118.9° |
| C17 | C16 | H20 | 119.6° | 120.9° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C16 | C15 | H1 | 120.3° | 120.0° |
| C15 | C16 | H20 | 119.6° | 121.0° |
| C05 | C06 | C07 | 120.7° | 120.0° |
| C06 | C05 | C04 | 119.4° | 120.0° |
| C06 | C05 | H14 | 120.3° | 120.0° |
| C05 | C06 | H15 | 119.6° | 120.0° |
| C06 | C07 | C10 | 120.4° | 120.0° |
| C06 | C07 | C08 | 119.4° | 119.9° |
| C07 | C06 | H15 | 119.6° | 120.1° |
| C17 | C12 | C11 | 120.6° | 118.1° |
| C17 | C12 | N13 | 118.9° | 120.1° |
| C05 | C04 | N02 | 122.3° | 120.0° |
| C05 | C04 | C09 | 119.1° | 120.1° |
| C04 | C05 | H14 | 120.3° | 120.0° |
| C01 | N02 | C04 | 121.0° | 120.0° |
| C01 | N02 | C03 | 117.9° | 120.0° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.4° | 109.5° |
| N02 | C01 | H10 | 109.4° | 109.4° |
| C07 | C10 | C11 | 126.0° | 119.1° |
| C10 | C07 | C08 | 120.0° | 120.1° |
| C10 | C11 | C12 | 119.7° | 118.8° |
| C10 | C11 | H18 | 120.1° | 120.6° |
| C15 | C14 | N13 | 119.3° | 121.7° |
| C14 | C15 | H1 | 120.3° | 119.9° |
| C15 | C14 | H19 | 120.3° | 119.1° |
| C07 | C08 | C09 | 119.8° | 120.0° |
| C07 | C08 | H16 | 120.1° | 120.0° |
| N02 | C04 | C09 | 118.5° | 119.9° |
| C04 | N02 | C03 | 120.4° | 120.0° |
| C04 | C09 | C08 | 121.3° | 120.1° |
| C04 | C09 | H17 | 119.3° | 120.0° |
| C11 | C12 | N13 | 120.3° | 121.8° |
| C12 | C11 | H18 | 120.1° | 120.6° |
| C12 | N13 | C14 | 122.0° | 121.1° |
| N02 | C03 | H11 | 109.5° | 109.5° |
| N02 | C03 | H12 | 109.4° | 109.5° |
| N02 | C03 | H13 | 109.5° | 109.5° |
| C09 | C08 | H16 | 120.1° | 120.0° |
| C08 | C09 | H17 | 119.3° | 120.0° |
| N13 | C14 | H19 | 120.4° | 119.2° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C03 | H12 | 109.5° | 109.5° |
| H11 | C03 | H13 | 109.5° | 109.4° |
| H12 | C03 | H13 | 109.5° | 109.4° |
| H22 | N23 | H23 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | N19 | H2 | 121.2° | 120.0° |
| C21 | C20 | N19 | H3 | 121.2° | 120.1° |
| C20 | C21 | C22 | H4 | 121.4° | 120.1° |
| C20 | C21 | C22 | H5 | 121.4° | 120.0° |
| C21 | C20 | N19 | C18 | 75.0° | 180.0° |
| C20 | C21 | C22 | N23 | 145.9° | 180.0° |
| C21 | C20 | H2 | H3 | 116.3° | 120.1° |
| C20 | C21 | H4 | H5 | 115.6° | 120.0° |
| C20 | C21 | C22 | H6 | 93.3° | 60.0° |
| C20 | C21 | C22 | H7 | 25.0° | 60.0° |
| C21 | C20 | N19 | H21 | 160.5° | 0.0° |
| N19 | C20 | C21 | C22 | 25.2° | 180.0° |
| C20 | N19 | C18 | H21 | 124.5° | 180.0° |
| C20 | N19 | C18 | N24 | 2.7° | 0.0° |
| C20 | N19 | C18 | C17 | 178.9° | 180.0° |
| N19 | C20 | H2 | H3 | 116.3° | 120.0° |
| N19 | C20 | C21 | H4 | 146.6° | 60.0° |
| N19 | C20 | C21 | H5 | 96.2° | 60.0° |
| C21 | C22 | N23 | H6 | 120.9° | 120.0° |
| C21 | C22 | N23 | H7 | 120.8° | 120.0° |
| C22 | C21 | C20 | H2 | 146.4° | 60.0° |
| C22 | C21 | C20 | H3 | 96.0° | 60.0° |
| C22 | C21 | H4 | H5 | 115.6° | 120.0° |
| C21 | C22 | H6 | H7 | 117.3° | 120.0° |
| C21 | C22 | N23 | H22 | 180.0° | 56.1° |
| C21 | C22 | N23 | H23 | 60.0° | 180.0° |
| N19 | C18 | N24 | C17 | 178.5° | 180.0° |
| N19 | C18 | N24 | C10 | 179.1° | 180.0° |
| N19 | C18 | C17 | C16 | 1.3° | 0.0° |
| N19 | C18 | C17 | C12 | 178.5° | 179.8° |
| C18 | N19 | C20 | H2 | 46.2° | 60.0° |
| C18 | N19 | C20 | H3 | 163.8° | 60.0° |
| N23 | C22 | C21 | H4 | 24.5° | 60.0° |
| N23 | C22 | C21 | H5 | 92.8° | 60.0° |
| N23 | C22 | H6 | H7 | 117.4° | 120.1° |
| C22 | N23 | H22 | H23 | 120.0° | 123.9° |
| N24 | C18 | C17 | C16 | 179.6° | 180.0° |
| N24 | C18 | C17 | C12 | 3.3° | 0.2° |
| C18 | N24 | C10 | C07 | 177.4° | 180.0° |
| C18 | N24 | C10 | C11 | 2.7° | 0.2° |
| N24 | C18 | N19 | H21 | 121.8° | 180.0° |
| C17 | C18 | N24 | C10 | 2.4° | 0.0° |
| C18 | C17 | C16 | C12 | 177.1° | 179.8° |
| C18 | C17 | C16 | C15 | 174.8° | 179.7° |
| C18 | C17 | C12 | C11 | 0.9° | 0.2° |
| C18 | C17 | C12 | N13 | 175.0° | 179.8° |
| C18 | C17 | C16 | H20 | 5.2° | 0.2° |
| C17 | C18 | N19 | H21 | 56.6° | 0.0° |
| N24 | C10 | C07 | C06 | 2.7° | 0.2° |
| N24 | C10 | C07 | C11 | 174.3° | 179.8° |
| N24 | C10 | C07 | C08 | 172.1° | 179.7° |
| N24 | C10 | C11 | C12 | 6.7° | 0.2° |
| N24 | C10 | C11 | H18 | 173.3° | 179.8° |
| C17 | C16 | C15 | H20 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.3° | 0.1° |
| C16 | C17 | C12 | C11 | 176.3° | 180.0° |
| C16 | C17 | C12 | N13 | 2.2° | 0.1° |
| C17 | C16 | C15 | H1 | 178.7° | 180.0° |
| C15 | C16 | C17 | C12 | 2.3° | 0.1° |
| C16 | C15 | C14 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | N13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H19 | 179.8° | 179.9° |
| C05 | C06 | C07 | H15 | 180.0° | 180.0° |
| C06 | C05 | C04 | H14 | 180.0° | 180.0° |
| C05 | C06 | C07 | C10 | 176.9° | 179.9° |
| C05 | C06 | C07 | C08 | 2.1° | 0.0° |
| C06 | C05 | C04 | N02 | 173.6° | 180.0° |
| C06 | C05 | C04 | C09 | 4.9° | 0.2° |
| C07 | C06 | C05 | C04 | 1.4° | 0.0° |
| C06 | C07 | C10 | C08 | 174.8° | 179.9° |
| C06 | C07 | C10 | C11 | 171.6° | 180.0° |
| C06 | C07 | C08 | C09 | 2.1° | 0.2° |
| C07 | C06 | C05 | H14 | 178.6° | 180.0° |
| C06 | C07 | C08 | H16 | 177.9° | 180.0° |
| C17 | C12 | C11 | C10 | 5.9° | 0.0° |
| C17 | C12 | C11 | N13 | 174.1° | 180.0° |
| C17 | C12 | N13 | C14 | 1.1° | 0.0° |
| C17 | C12 | C11 | H18 | 174.1° | 180.0° |
| C12 | C17 | C16 | H20 | 177.7° | 180.0° |
| C05 | C04 | N02 | C01 | 8.0° | 179.8° |
| C05 | C04 | N02 | C09 | 178.5° | 179.7° |
| C05 | C04 | N02 | C03 | 162.0° | 0.3° |
| C05 | C04 | C09 | C08 | 5.0° | 0.5° |
| C04 | C05 | C06 | H15 | 178.5° | 180.0° |
| C05 | C04 | C09 | H17 | 175.0° | 179.7° |
| C01 | N02 | C04 | C03 | 170.0° | 180.0° |
| C01 | N02 | C04 | C09 | 173.5° | 0.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.1° |
| N02 | C01 | H8 | H10 | 120.0° | 120.0° |
| N02 | C01 | H9 | H10 | 120.0° | 119.9° |
| C01 | N02 | C03 | H11 | 180.0° | 0.0° |
| C01 | N02 | C03 | H12 | 60.0° | 120.0° |
| C01 | N02 | C03 | H13 | 60.0° | 120.0° |
| C07 | C10 | C11 | C12 | 179.2° | 180.0° |
| C10 | C07 | C08 | C09 | 176.9° | 179.8° |
| C10 | C07 | C06 | H15 | 3.1° | 0.0° |
| C10 | C07 | C08 | H16 | 3.1° | 0.0° |
| C07 | C10 | C11 | H18 | 0.8° | 0.0° |
| C11 | C10 | C07 | C08 | 13.6° | 0.1° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 179.9° | 180.0° |
| C15 | C14 | N13 | C12 | 0.1° | 0.0° |
| C15 | C14 | N13 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | H20 | 178.7° | 180.0° |
| C07 | C08 | C09 | C04 | 1.4° | 0.5° |
| C07 | C08 | C09 | H16 | 180.0° | 179.8° |
| C08 | C07 | C06 | H15 | 178.0° | 180.0° |
| C07 | C08 | C09 | H17 | 178.5° | 179.7° |
| N02 | C04 | C09 | C08 | 173.6° | 179.8° |
| C04 | N02 | C01 | H8 | 180.0° | 90.0° |
| C04 | N02 | C01 | H9 | 60.0° | 30.1° |
| C04 | N02 | C01 | H10 | 60.0° | 150.0° |
| C04 | N02 | C03 | H11 | 9.7° | 179.9° |
| C04 | N02 | C03 | H12 | 110.4° | 60.0° |
| C04 | N02 | C03 | H13 | 129.7° | 60.0° |
| N02 | C04 | C05 | H14 | 6.3° | 0.0° |
| N02 | C04 | C09 | H17 | 6.4° | 0.0° |
| C09 | C04 | N02 | C03 | 16.5° | 180.0° |
| C04 | C09 | C08 | H17 | 180.0° | 179.8° |
| C09 | C04 | C05 | H14 | 175.1° | 179.7° |
| C04 | C09 | C08 | H16 | 178.5° | 179.7° |
| C11 | C12 | N13 | C14 | 175.3° | 179.9° |
| N13 | C12 | C11 | H18 | 0.1° | 0.0° |
| C12 | N13 | C14 | H19 | 179.9° | 180.0° |
| C03 | N02 | C01 | H8 | 9.7° | 89.9° |
| C03 | N02 | C01 | H9 | 110.3° | 150.0° |
| C03 | N02 | C01 | H10 | 129.7° | 30.0° |
| N02 | C03 | H11 | H12 | 120.0° | 120.0° |
| N02 | C03 | H11 | H13 | 120.0° | 120.0° |
| N02 | C03 | H12 | H13 | 120.0° | 120.0° |
| N13 | C14 | C15 | H1 | 179.8° | 179.9° |
| H1 | C15 | C14 | H19 | 0.2° | 0.0° |
| H1 | C15 | C16 | H20 | 1.3° | 0.1° |
| H2 | C20 | C21 | H4 | 92.2° | 60.0° |
| H2 | C20 | C21 | H5 | 25.0° | 180.0° |
| H2 | C20 | N19 | H21 | 78.2° | 120.0° |
| H3 | C20 | C21 | H4 | 25.4° | 180.0° |
| H3 | C20 | C21 | H5 | 142.7° | 60.0° |
| H3 | C20 | N19 | H21 | 39.4° | 120.0° |
| H4 | C21 | C22 | H6 | 145.4° | 180.0° |
| H4 | C21 | C22 | H7 | 96.3° | 60.0° |
| H5 | C21 | C22 | H6 | 28.1° | 60.0° |
| H5 | C21 | C22 | H7 | 146.4° | 180.0° |
| H6 | C22 | N23 | H22 | 59.1° | 63.9° |
| H6 | C22 | N23 | H23 | 179.2° | 60.1° |
| H7 | C22 | N23 | H22 | 59.2° | 176.1° |
| H7 | C22 | N23 | H23 | 60.9° | 60.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C03 | H12 | H13 | 120.0° | 119.9° |
| H14 | C05 | C06 | H15 | 1.4° | 0.0° |
| H16 | C08 | C09 | H17 | 1.5° | 0.1° |
