U2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | N18 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | C25 | doub | 1.42Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.32Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.45Å | |
| O14 | C13 | doub | 1.22Å | 1.18Å | |
| N15 | C13 | sing | 1.35Å | 1.46Å | |
| C13 | N04 | sing | 1.35Å | 1.45Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| N04 | C05 | sing | 1.47Å | 1.43Å | |
| N04 | C03 | sing | 1.46Å | 1.44Å | |
| C05 | C06 | sing | 1.52Å | 1.53Å | |
| C06 | C11 | doub | 1.39Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.52Å | 1.54Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.45Å | |
| C02 | O12 | sing | 1.43Å | 1.42Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N15 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 119.9° | 119.5° |
| C21 | C22 | C23 | 119.9° | 121.1° |
| C22 | C21 | H3 | 120.0° | 120.2° |
| C21 | C22 | H4 | 120.1° | 119.5° |
| C21 | C20 | C19 | 121.2° | 122.0° |
| C21 | C20 | C25 | 120.2° | 119.3° |
| C20 | C21 | H3 | 120.0° | 120.3° |
| C22 | C23 | C24 | 120.2° | 121.0° |
| C23 | C22 | H4 | 120.0° | 119.4° |
| C22 | C23 | H18 | 119.9° | 119.5° |
| C20 | C19 | N18 | 122.3° | 120.2° |
| C19 | C20 | C25 | 118.6° | 118.7° |
| C20 | C19 | H17 | 118.8° | 119.9° |
| C19 | N18 | C17 | 120.8° | 122.8° |
| N18 | C19 | H17 | 118.8° | 119.9° |
| C20 | C25 | C24 | 119.7° | 119.6° |
| C20 | C25 | C16 | 117.4° | 118.2° |
| C23 | C24 | C25 | 120.0° | 119.4° |
| C23 | C24 | H5 | 120.0° | 120.3° |
| C24 | C23 | H18 | 119.9° | 119.5° |
| N18 | C17 | C16 | 120.4° | 121.6° |
| N18 | C17 | H2 | 119.8° | 119.2° |
| C24 | C25 | C16 | 122.9° | 122.2° |
| C25 | C24 | H5 | 120.0° | 120.3° |
| C25 | C16 | C17 | 120.5° | 118.4° |
| C25 | C16 | N15 | 120.9° | 120.8° |
| C17 | C16 | N15 | 118.4° | 120.8° |
| C16 | C17 | H2 | 119.8° | 119.2° |
| C16 | N15 | C13 | 135.9° | 120.0° |
| C16 | N15 | H19 | 112.1° | 120.0° |
| O14 | C13 | N15 | 125.3° | 120.0° |
| O14 | C13 | N04 | 124.6° | 120.0° |
| N15 | C13 | N04 | 110.1° | 120.0° |
| C13 | N15 | H19 | 112.1° | 120.0° |
| C13 | N04 | C05 | 109.8° | 119.8° |
| C13 | N04 | C03 | 123.5° | 119.8° |
| C08 | C07 | C06 | 118.0° | 119.7° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C08 | C07 | H14 | 121.0° | 120.2° |
| C07 | C08 | H15 | 120.0° | 120.0° |
| C07 | C06 | C05 | 118.4° | 120.8° |
| C07 | C06 | C11 | 122.6° | 120.7° |
| C06 | C07 | H14 | 121.0° | 120.1° |
| C08 | C09 | C10 | 120.9° | 120.3° |
| C09 | C08 | H15 | 120.0° | 120.0° |
| C08 | C09 | H16 | 119.5° | 119.9° |
| C05 | N04 | C03 | 126.6° | 120.4° |
| N04 | C05 | C06 | 105.1° | 108.8° |
| N04 | C05 | H12 | 110.6° | 109.6° |
| N04 | C05 | H13 | 110.5° | 109.7° |
| N04 | C03 | C02 | 112.7° | 111.2° |
| N04 | C03 | H10 | 108.7° | 109.1° |
| N04 | C03 | H11 | 108.7° | 109.0° |
| C05 | C06 | C11 | 118.9° | 118.5° |
| C06 | C05 | H12 | 110.6° | 109.6° |
| C06 | C05 | H13 | 110.6° | 109.6° |
| C06 | C11 | C10 | 119.6° | 119.4° |
| C06 | C11 | O12 | 120.4° | 120.3° |
| C09 | C10 | C11 | 118.9° | 119.9° |
| C09 | C10 | H1 | 120.6° | 120.1° |
| C10 | C09 | H16 | 119.6° | 119.8° |
| C03 | C02 | C01 | 108.3° | 109.3° |
| C03 | C02 | O12 | 118.8° | 110.2° |
| C03 | C02 | H9 | 106.1° | 109.2° |
| C02 | C03 | H10 | 108.7° | 109.2° |
| C02 | C03 | H11 | 108.7° | 109.1° |
| C01 | C02 | O12 | 109.3° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C01 | C02 | H9 | 106.2° | 109.3° |
| C10 | C11 | O12 | 120.0° | 120.2° |
| C11 | C10 | H1 | 120.6° | 120.0° |
| C11 | O12 | C02 | 116.8° | 115.9° |
| O12 | C02 | H9 | 107.4° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.1° |
| H12 | C05 | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 179.7° | 179.5° |
| C22 | C21 | C20 | C25 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | H18 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C19 | C25 | 179.8° | 179.5° |
| C21 | C20 | C19 | N18 | 179.7° | 179.8° |
| C21 | C20 | C25 | C24 | 0.0° | 0.1° |
| C21 | C20 | C25 | C16 | 178.8° | 179.9° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C21 | C20 | C19 | H17 | 0.3° | 0.5° |
| C22 | C23 | C24 | H18 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C21 | H3 | 180.0° | 179.9° |
| C22 | C23 | C24 | H5 | 180.0° | 180.0° |
| C20 | C19 | N18 | H17 | 180.0° | 179.3° |
| C20 | C19 | N18 | C17 | 0.4° | 0.5° |
| C19 | C20 | C25 | C24 | 179.7° | 179.5° |
| C19 | C20 | C25 | C16 | 1.4° | 0.4° |
| C19 | C20 | C21 | H3 | 0.3° | 0.5° |
| N18 | C19 | C20 | C25 | 0.5° | 0.7° |
| C19 | N18 | C17 | C16 | 1.4° | 0.0° |
| C19 | N18 | C17 | H2 | 178.6° | 179.7° |
| C20 | C25 | C24 | C23 | 0.0° | 0.1° |
| C20 | C25 | C24 | C16 | 178.7° | 179.9° |
| C20 | C25 | C16 | C17 | 2.4° | 0.1° |
| C20 | C25 | C16 | N15 | 177.7° | 180.0° |
| C25 | C20 | C21 | H3 | 179.9° | 180.0° |
| C20 | C25 | C24 | H5 | 180.0° | 180.0° |
| C25 | C20 | C19 | H17 | 179.5° | 180.0° |
| C23 | C24 | C25 | H5 | 180.0° | 180.0° |
| C23 | C24 | C25 | C16 | 178.7° | 179.9° |
| C24 | C23 | C22 | H4 | 180.0° | 180.0° |
| N18 | C17 | C16 | C25 | 2.4° | 0.3° |
| N18 | C17 | C16 | H2 | 180.0° | 179.8° |
| N18 | C17 | C16 | N15 | 177.8° | 179.8° |
| C17 | N18 | C19 | H17 | 179.6° | 179.8° |
| C24 | C25 | C16 | C17 | 178.8° | 179.9° |
| C24 | C25 | C16 | N15 | 3.5° | 0.2° |
| C25 | C24 | C23 | H18 | 180.0° | 180.0° |
| C25 | C16 | C17 | N15 | 175.4° | 179.9° |
| C25 | C16 | N15 | C13 | 76.7° | 161.9° |
| C25 | C16 | C17 | H2 | 177.6° | 180.0° |
| C16 | C25 | C24 | H5 | 1.3° | 0.1° |
| C25 | C16 | N15 | H19 | 103.3° | 18.0° |
| C17 | C16 | N15 | C13 | 107.9° | 18.2° |
| C17 | C16 | N15 | H19 | 72.1° | 161.9° |
| C16 | N15 | C13 | O14 | 0.9° | 4.7° |
| C16 | N15 | C13 | H19 | 180.0° | 179.9° |
| C16 | N15 | C13 | N04 | 179.9° | 175.2° |
| N15 | C16 | C17 | H2 | 2.2° | 0.1° |
| O14 | C13 | N15 | N04 | 179.2° | 179.9° |
| O14 | C13 | N04 | C05 | 179.3° | 174.9° |
| O14 | C13 | N04 | C03 | 2.0° | 5.1° |
| O14 | C13 | N15 | H19 | 179.2° | 175.3° |
| N15 | C13 | N04 | C05 | 1.5° | 5.2° |
| N15 | C13 | N04 | C03 | 178.7° | 174.8° |
| C13 | N04 | C05 | C03 | 177.2° | 180.0° |
| C13 | N04 | C05 | C06 | 91.4° | 99.8° |
| C13 | N04 | C03 | C02 | 123.9° | 116.4° |
| C13 | N04 | C03 | H10 | 3.4° | 123.1° |
| C13 | N04 | C03 | H11 | 115.6° | 4.0° |
| C13 | N04 | C05 | H12 | 149.3° | 20.0° |
| C13 | N04 | C05 | H13 | 27.9° | 140.4° |
| N04 | C13 | N15 | H19 | 0.1° | 4.8° |
| C08 | C07 | C06 | H14 | 180.0° | 179.7° |
| C07 | C08 | C09 | H15 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 179.0° | 178.0° |
| C08 | C07 | C06 | C11 | 1.5° | 1.6° |
| C07 | C08 | C09 | C10 | 0.2° | 0.8° |
| C07 | C08 | C09 | H16 | 179.8° | 179.2° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C07 | C06 | C05 | N04 | 112.8° | 114.7° |
| C07 | C06 | C05 | C11 | 177.6° | 179.6° |
| C07 | C06 | C11 | C10 | 2.0° | 2.3° |
| C07 | C06 | C11 | O12 | 179.5° | 174.6° |
| C07 | C06 | C05 | H12 | 127.9° | 5.1° |
| C07 | C06 | C05 | H13 | 6.5° | 125.4° |
| C06 | C07 | C08 | H15 | 179.7° | 179.8° |
| C08 | C09 | C10 | H16 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.7° | 179.8° |
| C09 | C08 | C07 | H14 | 179.7° | 179.8° |
| N04 | C05 | C06 | H12 | 119.3° | 119.8° |
| N04 | C05 | C06 | H13 | 119.3° | 119.9° |
| N04 | C05 | C06 | C11 | 64.9° | 65.7° |
| C05 | N04 | C03 | C02 | 52.9° | 63.7° |
| C05 | N04 | C03 | H10 | 173.4° | 56.8° |
| C05 | N04 | C03 | H11 | 67.6° | 176.0° |
| N04 | C05 | H12 | H13 | 122.0° | 120.4° |
| C03 | N04 | C05 | C06 | 85.8° | 80.3° |
| N04 | C03 | C02 | H10 | 120.4° | 120.5° |
| N04 | C03 | C02 | H11 | 120.5° | 120.3° |
| N04 | C03 | C02 | C01 | 88.4° | 58.9° |
| N04 | C03 | C02 | O12 | 37.0° | 61.3° |
| N04 | C03 | C02 | H9 | 157.9° | 178.5° |
| N04 | C03 | H10 | H11 | 118.5° | 119.1° |
| C03 | N04 | C05 | H12 | 33.5° | 159.9° |
| C03 | N04 | C05 | H13 | 154.9° | 39.6° |
| C05 | C06 | C11 | C10 | 179.6° | 177.4° |
| C05 | C06 | C11 | O12 | 1.9° | 5.8° |
| C06 | C05 | H12 | H13 | 122.1° | 120.3° |
| C05 | C06 | C07 | H14 | 1.0° | 1.7° |
| C06 | C11 | C10 | C09 | 1.4° | 1.4° |
| C06 | C11 | C10 | O12 | 178.5° | 176.8° |
| C06 | C11 | O12 | C02 | 71.2° | 70.0° |
| C06 | C11 | C10 | H1 | 178.6° | 178.3° |
| C11 | C06 | C05 | H12 | 54.4° | 174.6° |
| C11 | C06 | C05 | H13 | 175.9° | 54.2° |
| C11 | C06 | C07 | H14 | 178.5° | 178.7° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | O12 | 179.9° | 175.5° |
| C10 | C09 | C08 | H15 | 179.8° | 178.9° |
| C03 | C02 | C01 | O12 | 130.8° | 120.7° |
| C03 | C02 | C01 | H9 | 113.6° | 119.5° |
| C03 | C02 | O12 | C11 | 70.2° | 89.3° |
| C03 | C02 | O12 | H9 | 120.3° | 120.0° |
| C03 | C02 | C01 | H6 | 180.0° | 60.8° |
| C03 | C02 | C01 | H7 | 60.0° | 59.3° |
| C03 | C02 | C01 | H8 | 60.0° | 179.3° |
| C02 | C03 | H10 | H11 | 118.6° | 119.2° |
| C01 | C02 | O12 | C11 | 54.7° | 30.9° |
| C01 | C02 | O12 | H9 | 114.8° | 119.8° |
| C02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C02 | C01 | H6 | H8 | 120.0° | 119.9° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H10 | 32.1° | 179.4° |
| C01 | C02 | C03 | H11 | 151.1° | 61.4° |
| C10 | C11 | O12 | C02 | 110.3° | 106.9° |
| C11 | C10 | C09 | H16 | 179.7° | 179.9° |
| O12 | C11 | C10 | H1 | 0.1° | 4.9° |
| C11 | O12 | C02 | H9 | 169.6° | 150.6° |
| O12 | C02 | C01 | H6 | 49.2° | 59.9° |
| O12 | C02 | C01 | H7 | 70.8° | 180.0° |
| O12 | C02 | C01 | H8 | 169.2° | 60.0° |
| O12 | C02 | C03 | H10 | 157.4° | 59.2° |
| O12 | C02 | C03 | H11 | 83.5° | 178.3° |
| H1 | C10 | C09 | H16 | 0.3° | 0.2° |
| H3 | C21 | C22 | H4 | 0.0° | 0.0° |
| H4 | C22 | C23 | H18 | 0.0° | 0.1° |
| H5 | C24 | C23 | H18 | 0.0° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | C02 | H9 | 66.4° | 179.7° |
| H7 | C01 | C02 | H9 | 173.6° | 60.2° |
| H8 | C01 | C02 | H9 | 53.6° | 59.8° |
| H9 | C02 | C03 | H10 | 81.6° | 61.0° |
| H9 | C02 | C03 | H11 | 37.4° | 58.2° |
| H14 | C07 | C08 | H15 | 0.3° | 0.5° |
| H15 | C08 | C09 | H16 | 0.2° | 1.1° |
