5UW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| N20 | C21 | sing | 1.47Å | 1.41Å | |
| N20 | C19 | sing | 1.47Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.65Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.49Å | |
| C08 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | C01 | sing | 1.51Å | 1.55Å | |
| C14 | C01 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C17 | N16 | sing | 1.47Å | 1.42Å | |
| N16 | C15 | sing | 1.47Å | 1.44Å | |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C02 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N16 | H21 | sing | 1.01Å | 1.00Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| N20 | H27 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C10 | C11 | C12 | 121.1° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H17 | 119.4° | 120.0° |
| C10 | C09 | C08 | 119.4° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H16 | 120.3° | 120.0° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C12 | C11 | H17 | 119.4° | 120.0° |
| C11 | C12 | H18 | 120.4° | 119.9° |
| C21 | N20 | C19 | 109.2° | 111.2° |
| N20 | C21 | C22 | 108.6° | 109.5° |
| N20 | C21 | H6 | 109.7° | 109.4° |
| N20 | C21 | H7 | 109.7° | 109.5° |
| C21 | N20 | H27 | 109.6° | 111.0° |
| N20 | C19 | C18 | 107.4° | 109.5° |
| N20 | C19 | H25 | 110.0° | 109.5° |
| N20 | C19 | H26 | 110.0° | 109.5° |
| C19 | N20 | H27 | 109.6° | 110.9° |
| C21 | C22 | C17 | 110.2° | 109.3° |
| C22 | C21 | H6 | 109.7° | 109.5° |
| C22 | C21 | H7 | 109.7° | 109.5° |
| C21 | C22 | H8 | 109.3° | 109.5° |
| C21 | C22 | H9 | 109.3° | 109.5° |
| C09 | C08 | C13 | 119.2° | 120.0° |
| C09 | C08 | C01 | 120.7° | 120.0° |
| C08 | C09 | H16 | 120.3° | 120.0° |
| C22 | C17 | C18 | 111.9° | 109.2° |
| C22 | C17 | N16 | 108.9° | 109.6° |
| C22 | C17 | H5 | 108.5° | 109.5° |
| C17 | C22 | H8 | 109.3° | 109.5° |
| C17 | C22 | H9 | 109.3° | 109.5° |
| C12 | C13 | C08 | 121.1° | 120.0° |
| C12 | C13 | H2 | 119.4° | 119.9° |
| C13 | C12 | H18 | 120.4° | 120.1° |
| C19 | C18 | C17 | 108.2° | 109.3° |
| C19 | C18 | H23 | 109.8° | 109.5° |
| C19 | C18 | H24 | 109.8° | 109.5° |
| C18 | C19 | H25 | 110.0° | 109.4° |
| C18 | C19 | H26 | 110.0° | 109.5° |
| C18 | C17 | N16 | 109.2° | 109.5° |
| C18 | C17 | H5 | 108.7° | 109.5° |
| C17 | C18 | H23 | 109.8° | 109.4° |
| C17 | C18 | H24 | 109.8° | 109.5° |
| C13 | C08 | C01 | 120.1° | 120.0° |
| C08 | C13 | H2 | 119.4° | 120.0° |
| C08 | C01 | C14 | 111.5° | 109.5° |
| C08 | C01 | C02 | 117.1° | 109.5° |
| C08 | C01 | H10 | 106.0° | 109.5° |
| C01 | C14 | C15 | 107.7° | 109.5° |
| C14 | C01 | C02 | 109.1° | 109.5° |
| C14 | C01 | H10 | 106.4° | 109.5° |
| C01 | C14 | H19 | 109.9° | 109.5° |
| C01 | C14 | H20 | 109.9° | 109.4° |
| C14 | C15 | N16 | 108.2° | 109.5° |
| C14 | C15 | H3 | 109.8° | 109.5° |
| C14 | C15 | H4 | 109.8° | 109.5° |
| C15 | C14 | H19 | 109.9° | 109.5° |
| C15 | C14 | H20 | 109.9° | 109.5° |
| C17 | N16 | C15 | 109.3° | 111.0° |
| N16 | C17 | H5 | 109.6° | 109.5° |
| C17 | N16 | H21 | 109.6° | 111.0° |
| N16 | C15 | H3 | 109.8° | 109.4° |
| N16 | C15 | H4 | 109.8° | 109.5° |
| C15 | N16 | H21 | 109.5° | 111.0° |
| C01 | C02 | C07 | 121.9° | 120.0° |
| C01 | C02 | C03 | 119.2° | 120.0° |
| C02 | C01 | H10 | 106.1° | 109.5° |
| C07 | C02 | C03 | 118.9° | 120.0° |
| C02 | C07 | C06 | 120.0° | 120.0° |
| C02 | C07 | H15 | 120.0° | 120.0° |
| C02 | C03 | C04 | 121.5° | 120.0° |
| C02 | C03 | H11 | 119.3° | 120.0° |
| C07 | C06 | C05 | 120.6° | 120.0° |
| C07 | C06 | H14 | 119.7° | 120.0° |
| C06 | C07 | H15 | 120.0° | 120.0° |
| C03 | C04 | C05 | 120.1° | 120.0° |
| C04 | C03 | H11 | 119.3° | 120.0° |
| C03 | C04 | H12 | 119.9° | 120.0° |
| C06 | C05 | C04 | 118.9° | 120.0° |
| C06 | C05 | H13 | 120.5° | 120.0° |
| C05 | C06 | H14 | 119.7° | 120.0° |
| C05 | C04 | H12 | 120.0° | 120.0° |
| C04 | C05 | H13 | 120.5° | 120.0° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.3° | 0.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.1° |
| C11 | C10 | C09 | H16 | 179.7° | 179.9° |
| C10 | C11 | C12 | H18 | 179.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C09 | C08 | H16 | 180.0° | 179.9° |
| C10 | C09 | C08 | C13 | 0.5° | 0.1° |
| C10 | C09 | C08 | C01 | 180.0° | 180.0° |
| C09 | C10 | C11 | H17 | 179.4° | 180.0° |
| C11 | C12 | C13 | H18 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 1.2° | 0.1° |
| C12 | C11 | C10 | H1 | 179.4° | 179.7° |
| C11 | C12 | C13 | H2 | 178.8° | 180.0° |
| C21 | N20 | C19 | H27 | 120.0° | 124.0° |
| N20 | C21 | C22 | H6 | 119.9° | 119.9° |
| N20 | C21 | C22 | H7 | 119.8° | 120.0° |
| N20 | C21 | C22 | C17 | 49.1° | 59.1° |
| C21 | N20 | C19 | C18 | 74.0° | 61.8° |
| N20 | C21 | H6 | H7 | 120.3° | 120.0° |
| N20 | C21 | C22 | H8 | 71.0° | 179.1° |
| N20 | C21 | C22 | H9 | 169.2° | 60.8° |
| C21 | N20 | C19 | H25 | 45.7° | 178.2° |
| C21 | N20 | C19 | H26 | 166.3° | 58.2° |
| C19 | N20 | C21 | C22 | 62.8° | 61.8° |
| N20 | C19 | C18 | H25 | 119.7° | 120.0° |
| N20 | C19 | C18 | H26 | 119.7° | 120.0° |
| N20 | C19 | C18 | C17 | 67.9° | 59.2° |
| C19 | N20 | C21 | H6 | 177.3° | 58.2° |
| C19 | N20 | C21 | H7 | 57.1° | 178.2° |
| N20 | C19 | C18 | H23 | 172.3° | 60.7° |
| N20 | C19 | C18 | H24 | 51.8° | 179.2° |
| N20 | C19 | H25 | H26 | 120.9° | 120.0° |
| C21 | C22 | C17 | H8 | 120.1° | 120.0° |
| C21 | C22 | C17 | H9 | 120.1° | 119.9° |
| C21 | C22 | C17 | C18 | 46.2° | 57.6° |
| C21 | C22 | C17 | N16 | 167.1° | 177.6° |
| C21 | C22 | C17 | H5 | 73.7° | 62.3° |
| C22 | C21 | H6 | H7 | 120.4° | 120.0° |
| C21 | C22 | H8 | H9 | 119.7° | 120.0° |
| C22 | C21 | N20 | H27 | 177.2° | 174.2° |
| C09 | C08 | C13 | C12 | 0.9° | 0.1° |
| C09 | C08 | C13 | C01 | 179.5° | 180.0° |
| C09 | C08 | C01 | C14 | 69.3° | 52.1° |
| C09 | C08 | C01 | C02 | 164.1° | 67.9° |
| C08 | C09 | C10 | H1 | 179.7° | 179.7° |
| C09 | C08 | C13 | H2 | 179.1° | 180.0° |
| C09 | C08 | C01 | H10 | 46.1° | 172.1° |
| C22 | C17 | C18 | C19 | 55.6° | 57.6° |
| C22 | C17 | C18 | N16 | 120.7° | 120.0° |
| C22 | C17 | C18 | H5 | 119.8° | 119.9° |
| C22 | C17 | N16 | H5 | 118.5° | 120.1° |
| C22 | C17 | N16 | C15 | 68.3° | 155.1° |
| C17 | C22 | C21 | H6 | 169.0° | 60.8° |
| C17 | C22 | C21 | H7 | 70.7° | 179.1° |
| C17 | C22 | H8 | H9 | 119.7° | 120.1° |
| C22 | C17 | N16 | H21 | 171.8° | 80.9° |
| C22 | C17 | C18 | H23 | 175.5° | 62.3° |
| C22 | C17 | C18 | H24 | 64.1° | 177.6° |
| C12 | C13 | C08 | H2 | 180.0° | 179.9° |
| C12 | C13 | C08 | C01 | 179.6° | 179.9° |
| C13 | C12 | C11 | H17 | 179.0° | 179.9° |
| C19 | C18 | C17 | H23 | 119.8° | 119.9° |
| C19 | C18 | C17 | H24 | 119.8° | 120.0° |
| C19 | C18 | C17 | N16 | 176.4° | 177.6° |
| C19 | C18 | C17 | H5 | 64.1° | 62.3° |
| C19 | C18 | H23 | H24 | 120.6° | 120.2° |
| C18 | C19 | H25 | H26 | 120.9° | 120.0° |
| C18 | C19 | N20 | H27 | 166.0° | 174.1° |
| C18 | C17 | N16 | H5 | 118.9° | 120.1° |
| C18 | C17 | N16 | C15 | 169.2° | 85.1° |
| C18 | C17 | C22 | H8 | 73.9° | 177.6° |
| C18 | C17 | C22 | H9 | 166.3° | 62.3° |
| C18 | C17 | N16 | H21 | 49.2° | 38.9° |
| C17 | C18 | H23 | H24 | 120.6° | 120.1° |
| C17 | C18 | C19 | H25 | 51.8° | 179.2° |
| C17 | C18 | C19 | H26 | 172.4° | 60.9° |
| C13 | C08 | C01 | C14 | 111.2° | 127.8° |
| C13 | C08 | C01 | C02 | 15.3° | 112.2° |
| C13 | C08 | C01 | H10 | 133.4° | 7.8° |
| C13 | C08 | C09 | H16 | 179.5° | 179.9° |
| C08 | C13 | C12 | H18 | 178.8° | 180.0° |
| C08 | C01 | C14 | C02 | 130.8° | 120.0° |
| C08 | C01 | C14 | H10 | 115.2° | 120.0° |
| C08 | C01 | C14 | C15 | 165.7° | 65.0° |
| C08 | C01 | C02 | H10 | 118.0° | 120.0° |
| C08 | C01 | C02 | C07 | 97.8° | 67.9° |
| C08 | C01 | C02 | C03 | 84.4° | 112.4° |
| C01 | C08 | C13 | H2 | 0.4° | 0.1° |
| C01 | C08 | C09 | H16 | 0.0° | 0.1° |
| C08 | C01 | C14 | H19 | 45.9° | 175.0° |
| C08 | C01 | C14 | H20 | 74.6° | 55.0° |
| C01 | C14 | C15 | H19 | 119.7° | 120.0° |
| C01 | C14 | C15 | H20 | 119.7° | 119.9° |
| C01 | C14 | C15 | N16 | 175.8° | 180.0° |
| C14 | C01 | C02 | H10 | 114.2° | 120.0° |
| C14 | C01 | C02 | C07 | 29.9° | 52.1° |
| C14 | C01 | C02 | C03 | 147.8° | 127.6° |
| C01 | C14 | C15 | H3 | 56.0° | 60.0° |
| C01 | C14 | C15 | H4 | 64.4° | 59.9° |
| C01 | C14 | H19 | H20 | 120.8° | 120.0° |
| C14 | C15 | N16 | C17 | 140.2° | 180.0° |
| C14 | C15 | N16 | H3 | 119.8° | 120.0° |
| C14 | C15 | N16 | H4 | 119.8° | 120.0° |
| C15 | C14 | C01 | C02 | 63.5° | 175.0° |
| C14 | C15 | H3 | H4 | 120.6° | 120.0° |
| C15 | C14 | C01 | H10 | 50.5° | 55.0° |
| C15 | C14 | H19 | H20 | 120.8° | 120.0° |
| C14 | C15 | N16 | H21 | 99.8° | 56.0° |
| C17 | N16 | C15 | H21 | 120.0° | 124.0° |
| C17 | N16 | C15 | H3 | 100.0° | 60.0° |
| C17 | N16 | C15 | H4 | 20.4° | 60.0° |
| N16 | C17 | C22 | H8 | 47.0° | 62.4° |
| N16 | C17 | C22 | H9 | 72.8° | 57.6° |
| N16 | C17 | C18 | H23 | 63.8° | 57.7° |
| N16 | C17 | C18 | H24 | 56.6° | 62.4° |
| N16 | C15 | H3 | H4 | 120.6° | 120.0° |
| C15 | N16 | C17 | H5 | 50.3° | 35.0° |
| N16 | C15 | C14 | H19 | 64.5° | 60.0° |
| N16 | C15 | C14 | H20 | 56.1° | 60.1° |
| C01 | C02 | C07 | C03 | 177.7° | 179.8° |
| C01 | C02 | C07 | C06 | 179.1° | 179.8° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C01 | C02 | C03 | H11 | 0.5° | 0.0° |
| C01 | C02 | C07 | H15 | 1.0° | 0.0° |
| C02 | C01 | C14 | H19 | 176.7° | 55.0° |
| C02 | C01 | C14 | H20 | 56.2° | 65.0° |
| C02 | C07 | C06 | H15 | 180.0° | 179.8° |
| C07 | C02 | C03 | C04 | 1.7° | 0.3° |
| C02 | C07 | C06 | C05 | 0.7° | 0.5° |
| C07 | C02 | C01 | H10 | 144.1° | 172.1° |
| C07 | C02 | C03 | H11 | 178.3° | 179.8° |
| C02 | C07 | C06 | H14 | 179.3° | 179.8° |
| C03 | C02 | C07 | C06 | 1.3° | 0.5° |
| C02 | C03 | C04 | H11 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.5° | 0.0° |
| C03 | C02 | C01 | H10 | 33.6° | 7.6° |
| C02 | C03 | C04 | H12 | 178.5° | 180.0° |
| C03 | C02 | C07 | H15 | 178.7° | 179.8° |
| C07 | C06 | C05 | H14 | 180.0° | 179.8° |
| C07 | C06 | C05 | C04 | 0.5° | 0.3° |
| C07 | C06 | C05 | H13 | 179.5° | 179.8° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C03 | C04 | C05 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | H13 | 179.1° | 179.9° |
| C06 | C05 | C04 | H13 | 180.0° | 179.9° |
| C06 | C05 | C04 | H12 | 179.1° | 180.0° |
| C05 | C06 | C07 | H15 | 179.3° | 179.8° |
| C05 | C04 | C03 | H11 | 178.5° | 180.0° |
| C04 | C05 | C06 | H14 | 179.5° | 180.0° |
| H1 | C10 | C09 | H16 | 0.3° | 0.4° |
| H1 | C10 | C11 | H17 | 0.6° | 0.3° |
| H2 | C13 | C12 | H18 | 1.2° | 0.1° |
| H3 | C15 | C14 | H19 | 175.7° | 60.0° |
| H3 | C15 | C14 | H20 | 63.7° | 179.9° |
| H3 | C15 | N16 | H21 | 20.0° | 64.0° |
| H4 | C15 | C14 | H19 | 55.3° | 179.9° |
| H4 | C15 | C14 | H20 | 175.8° | 60.0° |
| H4 | C15 | N16 | H21 | 140.4° | 176.1° |
| H5 | C17 | C22 | H8 | 166.2° | 57.7° |
| H5 | C17 | C22 | H9 | 46.4° | 177.7° |
| H5 | C17 | N16 | H21 | 69.7° | 159.0° |
| H5 | C17 | C18 | H23 | 55.7° | 177.8° |
| H5 | C17 | C18 | H24 | 176.1° | 57.7° |
| H6 | C21 | C22 | H8 | 48.9° | 59.2° |
| H6 | C21 | C22 | H9 | 70.9° | 179.2° |
| H6 | C21 | N20 | H27 | 57.3° | 65.8° |
| H7 | C21 | C22 | H8 | 169.2° | 60.9° |
| H7 | C21 | C22 | H9 | 49.4° | 59.2° |
| H7 | C21 | N20 | H27 | 62.9° | 54.3° |
| H10 | C01 | C14 | H19 | 69.2° | 65.0° |
| H10 | C01 | C14 | H20 | 170.2° | 175.0° |
| H11 | C03 | C04 | H12 | 1.5° | 0.0° |
| H12 | C04 | C05 | H13 | 0.9° | 0.1° |
| H13 | C05 | C06 | H14 | 0.5° | 0.1° |
| H14 | C06 | C07 | H15 | 0.7° | 0.0° |
| H17 | C11 | C12 | H18 | 1.0° | 0.0° |
| H23 | C18 | C19 | H25 | 68.0° | 59.3° |
| H23 | C18 | C19 | H26 | 52.6° | 179.3° |
| H24 | C18 | C19 | H25 | 171.5° | 60.9° |
| H24 | C18 | C19 | H26 | 67.8° | 59.1° |
| H25 | C19 | N20 | H27 | 74.3° | 54.2° |
| H26 | C19 | N20 | H27 | 46.4° | 65.8° |
