U2T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| O17 | C16 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | N18 | sing | 1.37Å | 1.43Å | |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C02 | sing | 1.53Å | 1.57Å | |
| C16 | N18 | sing | 1.35Å | 1.47Å | |
| C16 | C14 | sing | 1.48Å | 1.52Å | |
| C02 | C05 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| N15 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| N15 | C11 | sing | 1.35Å | 1.31Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | O13 | sing | 1.34Å | 1.34Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.39Å | |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.32Å | Aromatic |
| O13 | N12 | sing | 1.21Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N19 | H15 | sing | 1.01Å | 1.00Å | |
| N19 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 108.0° | 109.5° |
| C01 | C02 | C05 | 109.4° | 109.4° |
| C01 | C02 | C03 | 110.1° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| O17 | C16 | N18 | 124.3° | 120.0° |
| O17 | C16 | C14 | 114.6° | 120.0° |
| C09 | C10 | C05 | 119.1° | 120.1° |
| C10 | C09 | C08 | 119.3° | 119.8° |
| C10 | C09 | H12 | 120.3° | 120.1° |
| C09 | C10 | H13 | 120.4° | 119.9° |
| C10 | C05 | C02 | 119.4° | 119.8° |
| C10 | C05 | C06 | 121.6° | 120.2° |
| C05 | C10 | H13 | 120.5° | 119.9° |
| N19 | N18 | C16 | 121.2° | 120.0° |
| N19 | N18 | H14 | 119.4° | 120.0° |
| N18 | N19 | H15 | 109.5° | 111.0° |
| N18 | N19 | H16 | 109.5° | 111.0° |
| C09 | C08 | C11 | 118.2° | 120.1° |
| C09 | C08 | C07 | 121.7° | 119.8° |
| C08 | C09 | H12 | 120.4° | 120.1° |
| C04 | C02 | C05 | 108.6° | 109.5° |
| C04 | C02 | C03 | 112.8° | 109.5° |
| C02 | C04 | H7 | 109.5° | 109.5° |
| C02 | C04 | H8 | 109.5° | 109.4° |
| C02 | C04 | H9 | 109.4° | 109.5° |
| N18 | C16 | C14 | 121.0° | 120.0° |
| C16 | N18 | H14 | 119.4° | 120.0° |
| C16 | C14 | N15 | 121.8° | 126.5° |
| C16 | C14 | O13 | 128.6° | 126.5° |
| C05 | C02 | C03 | 107.9° | 109.5° |
| C02 | C05 | C06 | 119.1° | 119.9° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.4° | 109.5° |
| C14 | N15 | C11 | 107.7° | 105.6° |
| N15 | C14 | O13 | 109.5° | 107.0° |
| N15 | C11 | C08 | 123.4° | 126.3° |
| N15 | C11 | N12 | 109.9° | 107.4° |
| C05 | C06 | C07 | 119.5° | 120.1° |
| C05 | C06 | H10 | 120.3° | 119.9° |
| C14 | O13 | N12 | 105.8° | 109.9° |
| C11 | C08 | C07 | 120.0° | 120.1° |
| C08 | C11 | N12 | 126.7° | 126.3° |
| C08 | C07 | C06 | 118.9° | 119.9° |
| C08 | C07 | H11 | 120.6° | 120.0° |
| C11 | N12 | O13 | 107.1° | 110.2° |
| C07 | C06 | H10 | 120.3° | 119.9° |
| C06 | C07 | H11 | 120.5° | 120.1° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H4 | C03 | H6 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.4° |
| H15 | N19 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C05 | C10 | 103.0° | 120.3° |
| C01 | C02 | C04 | C05 | 118.5° | 120.0° |
| C01 | C02 | C04 | C03 | 121.9° | 120.0° |
| C01 | C02 | C05 | C03 | 119.8° | 120.0° |
| C01 | C02 | C05 | C06 | 77.3° | 60.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 180.0° | 60.0° |
| C01 | C02 | C03 | H5 | 60.0° | 180.0° |
| C01 | C02 | C03 | H6 | 60.0° | 60.0° |
| C01 | C02 | C04 | H7 | 180.0° | 60.0° |
| C01 | C02 | C04 | H8 | 60.0° | 180.0° |
| C01 | C02 | C04 | H9 | 60.0° | 60.1° |
| O17 | C16 | N18 | N19 | 2.3° | 0.0° |
| O17 | C16 | N18 | C14 | 176.5° | 180.0° |
| O17 | C16 | C14 | N15 | 1.2° | 0.0° |
| O17 | C16 | C14 | O13 | 179.1° | 180.0° |
| O17 | C16 | N18 | H14 | 177.8° | 179.9° |
| C09 | C10 | C05 | H13 | 180.0° | 179.5° |
| C10 | C09 | C08 | H12 | 180.0° | 179.7° |
| C09 | C10 | C05 | C02 | 179.9° | 179.8° |
| C09 | C10 | C05 | C06 | 0.4° | 0.5° |
| C10 | C09 | C08 | C11 | 179.0° | 179.8° |
| C10 | C09 | C08 | C07 | 0.6° | 0.3° |
| C05 | C10 | C09 | C08 | 0.5° | 0.5° |
| C10 | C05 | C02 | C04 | 14.6° | 0.3° |
| C10 | C05 | C02 | C06 | 179.7° | 179.7° |
| C10 | C05 | C02 | C03 | 137.2° | 119.7° |
| C10 | C05 | C06 | C07 | 0.5° | 0.3° |
| C10 | C05 | C06 | H10 | 179.5° | 179.7° |
| C05 | C10 | C09 | H12 | 179.5° | 179.7° |
| N19 | N18 | C16 | H14 | 180.0° | 179.9° |
| N19 | N18 | C16 | C14 | 178.7° | 180.0° |
| N18 | N19 | H15 | H16 | 120.0° | 124.0° |
| C09 | C08 | C11 | N15 | 6.7° | 0.4° |
| C09 | C08 | C11 | C07 | 178.4° | 179.9° |
| C09 | C08 | C11 | N12 | 170.7° | 180.0° |
| C09 | C08 | C07 | C06 | 0.7° | 0.0° |
| C09 | C08 | C07 | H11 | 179.3° | 179.9° |
| C08 | C09 | C10 | H13 | 179.5° | 180.0° |
| C04 | C02 | C05 | C03 | 122.6° | 120.0° |
| C04 | C02 | C05 | C06 | 165.1° | 180.0° |
| C04 | C02 | C01 | H1 | 180.0° | 60.0° |
| C04 | C02 | C01 | H2 | 60.0° | 60.0° |
| C04 | C02 | C01 | H3 | 60.0° | 180.0° |
| C04 | C02 | C03 | H4 | 59.4° | 60.0° |
| C04 | C02 | C03 | H5 | 60.7° | 60.0° |
| C04 | C02 | C03 | H6 | 179.3° | 180.0° |
| C02 | C04 | H7 | H8 | 120.0° | 120.0° |
| C02 | C04 | H7 | H9 | 120.0° | 120.1° |
| C02 | C04 | H8 | H9 | 120.0° | 120.0° |
| N18 | C16 | C14 | N15 | 175.6° | 180.0° |
| N18 | C16 | C14 | O13 | 2.3° | 0.0° |
| C16 | N18 | N19 | H15 | 180.0° | 56.0° |
| C16 | N18 | N19 | H16 | 60.0° | 180.0° |
| C16 | C14 | N15 | O13 | 178.3° | 179.9° |
| C16 | C14 | N15 | C11 | 179.7° | 179.9° |
| C16 | C14 | O13 | N12 | 178.9° | 180.0° |
| C14 | C16 | N18 | H14 | 1.3° | 0.1° |
| C02 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C02 | C01 | H1 | 62.0° | 60.0° |
| C05 | C02 | C01 | H2 | 178.0° | 180.0° |
| C05 | C02 | C01 | H3 | 58.0° | 60.0° |
| C05 | C02 | C03 | H4 | 60.6° | 180.0° |
| C05 | C02 | C03 | H5 | 179.4° | 60.0° |
| C05 | C02 | C03 | H6 | 59.4° | 59.9° |
| C05 | C02 | C04 | H7 | 61.5° | 60.0° |
| C05 | C02 | C04 | H8 | 58.6° | 60.0° |
| C05 | C02 | C04 | H9 | 178.5° | 180.0° |
| C02 | C05 | C06 | H10 | 0.2° | 0.0° |
| C02 | C05 | C10 | H13 | 0.2° | 0.3° |
| C03 | C02 | C05 | C06 | 42.5° | 60.0° |
| C03 | C02 | C01 | H1 | 56.4° | 180.0° |
| C03 | C02 | C01 | H2 | 63.6° | 60.0° |
| C03 | C02 | C01 | H3 | 176.5° | 60.0° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C03 | C02 | C04 | H7 | 58.1° | 180.0° |
| C03 | C02 | C04 | H8 | 178.1° | 60.1° |
| C03 | C02 | C04 | H9 | 61.9° | 59.9° |
| C14 | N15 | C11 | C08 | 179.2° | 179.9° |
| C14 | N15 | C11 | N12 | 1.4° | 0.2° |
| N15 | C14 | O13 | N12 | 0.8° | 0.0° |
| C11 | N15 | C14 | O13 | 1.4° | 0.2° |
| N15 | C11 | C08 | N12 | 177.4° | 179.6° |
| N15 | C11 | C08 | C07 | 174.9° | 179.7° |
| N15 | C11 | N12 | O13 | 0.9° | 0.2° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | H11 | 179.4° | 179.9° |
| C06 | C05 | C10 | H13 | 179.5° | 180.0° |
| C14 | O13 | N12 | C11 | 0.0° | 0.1° |
| C08 | C11 | N12 | O13 | 178.6° | 179.9° |
| C11 | C08 | C07 | C06 | 179.1° | 180.0° |
| C11 | C08 | C07 | H11 | 0.9° | 0.0° |
| C11 | C08 | C09 | H12 | 1.0° | 0.1° |
| C07 | C08 | C11 | N12 | 7.7° | 0.1° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | H10 | 179.4° | 180.0° |
| C07 | C08 | C09 | H12 | 179.4° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.1° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H11 | 0.6° | 0.0° |
| H12 | C09 | C10 | H13 | 0.5° | 0.3° |
| H14 | N18 | N19 | H15 | 0.1° | 123.9° |
| H14 | N18 | N19 | H16 | 120.1° | 0.1° |
