1U3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C12 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| O19 | C18 | doub | 1.21Å | 1.27Å | |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.39Å | |
| O20 | C18 | sing | 1.34Å | 1.26Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C04 | N05 | doub | 1.31Å | 1.34Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.40Å | Aromatic |
| N05 | O06 | sing | 1.21Å | 1.37Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.45Å | |
| N16 | C14 | sing | 1.35Å | 1.43Å | |
| C03 | C14 | sing | 1.47Å | 1.52Å | |
| C03 | C02 | doub | 1.37Å | 1.40Å | Aromatic |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| O06 | C02 | sing | 1.34Å | 1.36Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.2° | 120.3° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | H6 | 119.9° | 119.8° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C10 | C09 | C08 | 120.5° | 120.2° |
| C10 | C09 | H5 | 119.7° | 119.9° |
| C09 | C10 | H6 | 119.9° | 119.9° |
| C11 | C12 | CL1 | 120.8° | 120.1° |
| C11 | C12 | C07 | 119.7° | 119.9° |
| C12 | C11 | H7 | 120.2° | 119.9° |
| C09 | C08 | C07 | 118.9° | 119.9° |
| C09 | C08 | H4 | 120.6° | 120.1° |
| C08 | C09 | H5 | 119.7° | 119.9° |
| CL1 | C12 | C07 | 119.5° | 120.1° |
| C12 | C07 | C08 | 121.0° | 119.7° |
| C12 | C07 | C04 | 117.5° | 120.1° |
| O19 | C18 | O20 | 121.1° | 120.0° |
| O19 | C18 | C17 | 118.8° | 120.0° |
| C08 | C07 | C04 | 121.5° | 120.1° |
| C07 | C08 | H4 | 120.6° | 120.0° |
| C07 | C04 | N05 | 123.1° | 127.5° |
| C07 | C04 | C03 | 128.0° | 127.4° |
| O20 | C18 | C17 | 120.1° | 120.1° |
| C18 | O20 | H11 | 109.5° | 117.0° |
| C18 | C17 | N16 | 112.8° | 109.5° |
| C18 | C17 | H9 | 108.6° | 109.5° |
| C18 | C17 | H10 | 108.6° | 109.4° |
| N05 | C04 | C03 | 108.9° | 105.1° |
| C04 | N05 | O06 | 108.2° | 112.2° |
| C04 | C03 | C14 | 125.0° | 128.6° |
| C04 | C03 | C02 | 106.3° | 102.8° |
| N05 | O06 | C02 | 109.2° | 113.4° |
| C17 | N16 | C14 | 123.0° | 120.0° |
| C17 | N16 | H8 | 118.5° | 120.0° |
| N16 | C17 | H9 | 108.7° | 109.5° |
| N16 | C17 | H10 | 108.7° | 109.5° |
| N16 | C14 | C03 | 119.3° | 120.0° |
| N16 | C14 | O15 | 119.6° | 120.0° |
| C14 | N16 | H8 | 118.5° | 120.0° |
| C14 | C03 | C02 | 128.8° | 128.6° |
| C03 | C14 | O15 | 121.1° | 120.0° |
| C03 | C02 | O06 | 107.5° | 106.6° |
| C03 | C02 | C01 | 127.8° | 126.7° |
| O06 | C02 | C01 | 124.7° | 126.7° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H6 | 180.0° | 179.8° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C11 | C12 | CL1 | 179.8° | 180.0° |
| C10 | C11 | C12 | C07 | 0.2° | 0.5° |
| C11 | C10 | C09 | H5 | 179.8° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.1° |
| C10 | C09 | C08 | H4 | 179.9° | 180.0° |
| C09 | C10 | C11 | H7 | 179.8° | 179.9° |
| C11 | C12 | CL1 | C07 | 179.9° | 179.5° |
| C11 | C12 | C07 | C08 | 0.1° | 0.5° |
| C11 | C12 | C07 | C04 | 179.4° | 179.8° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C09 | C08 | C07 | C12 | 0.1° | 0.3° |
| C09 | C08 | C07 | H4 | 180.0° | 179.9° |
| C09 | C08 | C07 | C04 | 179.4° | 180.0° |
| C08 | C09 | C10 | H6 | 179.8° | 179.8° |
| CL1 | C12 | C07 | C08 | 179.8° | 180.0° |
| CL1 | C12 | C07 | C04 | 0.7° | 0.3° |
| CL1 | C12 | C11 | H7 | 0.2° | 0.2° |
| C12 | C07 | C08 | C04 | 179.5° | 179.7° |
| C12 | C07 | C04 | N05 | 95.0° | 46.7° |
| C12 | C07 | C04 | C03 | 83.5° | 132.9° |
| C12 | C07 | C08 | H4 | 179.9° | 179.8° |
| C07 | C12 | C11 | H7 | 179.8° | 179.7° |
| O19 | C18 | O20 | C17 | 179.7° | 180.0° |
| O19 | C18 | C17 | N16 | 13.8° | 0.0° |
| O19 | C18 | C17 | H9 | 134.3° | 120.0° |
| O19 | C18 | C17 | H10 | 106.7° | 120.0° |
| O19 | C18 | O20 | H11 | 0.0° | 0.1° |
| C08 | C07 | C04 | N05 | 84.5° | 132.9° |
| C08 | C07 | C04 | C03 | 97.0° | 47.4° |
| C07 | C08 | C09 | H5 | 179.9° | 180.0° |
| C07 | C04 | N05 | C03 | 178.7° | 179.7° |
| C07 | C04 | N05 | O06 | 179.1° | 180.0° |
| C07 | C04 | C03 | C14 | 1.3° | 0.3° |
| C07 | C04 | C03 | C02 | 179.1° | 179.7° |
| C04 | C07 | C08 | H4 | 0.6° | 0.1° |
| O20 | C18 | C17 | N16 | 165.9° | 180.0° |
| O20 | C18 | C17 | H9 | 45.4° | 60.0° |
| O20 | C18 | C17 | H10 | 73.6° | 60.0° |
| C18 | C17 | N16 | H9 | 120.5° | 120.0° |
| C18 | C17 | N16 | H10 | 120.5° | 120.0° |
| C18 | C17 | N16 | C14 | 136.2° | 180.0° |
| C18 | C17 | N16 | H8 | 43.8° | 0.0° |
| C18 | C17 | H9 | H10 | 118.5° | 119.9° |
| C17 | C18 | O20 | H11 | 179.7° | 179.9° |
| N05 | C04 | C03 | C14 | 179.9° | 180.0° |
| N05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | N05 | O06 | C02 | 0.1° | 0.4° |
| C03 | C04 | N05 | O06 | 0.3° | 0.3° |
| C04 | C03 | C14 | N16 | 19.5° | 84.8° |
| C04 | C03 | C14 | C02 | 179.6° | 180.0° |
| C04 | C03 | C14 | O15 | 160.2° | 95.2° |
| C04 | C03 | C02 | O06 | 0.3° | 0.2° |
| C04 | C03 | C02 | C01 | 179.9° | 179.9° |
| N05 | O06 | C02 | C03 | 0.2° | 0.4° |
| N05 | O06 | C02 | C01 | 180.0° | 179.9° |
| C17 | N16 | C14 | H8 | 180.0° | 180.0° |
| C17 | N16 | C14 | C03 | 179.5° | 180.0° |
| C17 | N16 | C14 | O15 | 0.2° | 0.0° |
| N16 | C17 | H9 | H10 | 118.5° | 120.0° |
| N16 | C14 | C03 | O15 | 179.7° | 180.0° |
| N16 | C14 | C03 | C02 | 160.0° | 95.2° |
| C14 | N16 | C17 | H9 | 15.7° | 60.0° |
| C14 | N16 | C17 | H10 | 103.4° | 60.0° |
| C14 | C03 | C02 | O06 | 180.0° | 179.8° |
| C14 | C03 | C02 | C01 | 0.2° | 0.1° |
| C03 | C14 | N16 | H8 | 0.5° | 0.0° |
| C02 | C03 | C14 | O15 | 20.2° | 84.8° |
| C03 | C02 | O06 | C01 | 179.8° | 179.7° |
| C03 | C02 | C01 | H1 | 179.8° | 90.1° |
| C03 | C02 | C01 | H2 | 59.8° | 150.0° |
| C03 | C02 | C01 | H3 | 60.2° | 30.0° |
| O15 | C14 | N16 | H8 | 179.8° | 180.0° |
| O06 | C02 | C01 | H1 | 0.0° | 90.3° |
| O06 | C02 | C01 | H2 | 120.0° | 29.7° |
| O06 | C02 | C01 | H3 | 120.0° | 149.7° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C08 | C09 | H5 | 0.1° | 0.1° |
| H5 | C09 | C10 | H6 | 0.2° | 0.2° |
| H6 | C10 | C11 | H7 | 0.2° | 0.2° |
| H8 | N16 | C17 | H9 | 164.3° | 120.0° |
| H8 | N16 | C17 | H10 | 76.7° | 120.0° |
