1XU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O37 | C35 | doub | 1.22Å | 1.27Å | |
| C01 | C02 | sing | 1.40Å | 1.36Å | Aromatic |
| C01 | N05 | doub | 1.31Å | 1.32Å | Aromatic |
| C02 | C03 | doub | 1.37Å | 1.43Å | Aromatic |
| O36 | C35 | sing | 1.35Å | 1.23Å | |
| C35 | C33 | sing | 1.46Å | 1.48Å | |
| N05 | N04 | sing | 1.40Å | 1.28Å | Aromatic |
| C03 | N04 | sing | 1.37Å | 1.29Å | Aromatic |
| C03 | C07 | sing | 1.48Å | 1.52Å | |
| C15 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | O34 | sing | 1.35Å | 1.30Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| N04 | C06 | sing | 1.40Å | 1.44Å | |
| O34 | C30 | sing | 1.34Å | 1.34Å | Aromatic |
| C07 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| CL3 | C28 | sing | 1.74Å | 1.67Å | |
| C32 | C31 | sing | 1.40Å | 1.46Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.33Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.45Å | Aromatic |
| C30 | C26 | sing | 1.48Å | 1.52Å | |
| C30 | C31 | doub | 1.37Å | 1.40Å | Aromatic |
| C06 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C28 | C23 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.59Å | |
| C12 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C26 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| N21 | C20 | sing | 1.47Å | 1.45Å | |
| N21 | C22 | sing | 1.35Å | 1.45Å | |
| C08 | C09 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.47Å | 1.51Å | |
| C23 | C24 | doub | 1.40Å | 1.44Å | Aromatic |
| C25 | C24 | sing | 1.37Å | 1.36Å | Aromatic |
| C22 | S29 | doub | 1.71Å | 1.66Å | |
| C11 | CL1 | sing | 1.74Å | 1.79Å | |
| C11 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | CL2 | sing | 1.74Å | 1.72Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| N21 | H12 | sing | 0.97Å | 1.00Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| O36 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O37 | C35 | O36 | 122.0° | 120.0° |
| O37 | C35 | C33 | 117.3° | 120.0° |
| C02 | C01 | N05 | 107.7° | 108.6° |
| C01 | C02 | C03 | 103.8° | 107.9° |
| C02 | C01 | H1 | 126.1° | 125.7° |
| C01 | C02 | H2 | 128.1° | 126.0° |
| C01 | N05 | N04 | 111.0° | 108.5° |
| N05 | C01 | H1 | 126.1° | 125.7° |
| C02 | C03 | N04 | 107.4° | 107.3° |
| C02 | C03 | C07 | 124.8° | 126.3° |
| C03 | C02 | H2 | 128.1° | 126.1° |
| O36 | C35 | C33 | 120.8° | 120.1° |
| C35 | O36 | H18 | 109.5° | 114.0° |
| C35 | C33 | O34 | 120.8° | 125.9° |
| C35 | C33 | C32 | 129.3° | 126.0° |
| N05 | N04 | C03 | 110.1° | 107.7° |
| N05 | N04 | C06 | 122.4° | 126.1° |
| N04 | C03 | C07 | 127.7° | 126.4° |
| C03 | N04 | C06 | 127.5° | 126.2° |
| C03 | C07 | C15 | 121.1° | 120.1° |
| C03 | C07 | C19 | 118.8° | 120.2° |
| C07 | C15 | C16 | 120.0° | 119.8° |
| C15 | C07 | C19 | 120.2° | 119.7° |
| C07 | C15 | H6 | 120.0° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.2° |
| C16 | C15 | H6 | 120.0° | 120.1° |
| C15 | C16 | H7 | 120.2° | 120.0° |
| O34 | C33 | C32 | 109.9° | 108.1° |
| C33 | O34 | C30 | 111.2° | 109.4° |
| C33 | C32 | C31 | 104.5° | 106.8° |
| C33 | C32 | H17 | 127.7° | 126.7° |
| N04 | C06 | C12 | 120.6° | 120.1° |
| N04 | C06 | C08 | 119.7° | 120.0° |
| O34 | C30 | C26 | 119.4° | 125.7° |
| O34 | C30 | C31 | 109.6° | 108.7° |
| C07 | C19 | C18 | 120.1° | 119.9° |
| C07 | C19 | H9 | 119.9° | 120.1° |
| C16 | C17 | C18 | 120.6° | 120.3° |
| C16 | C17 | C20 | 120.8° | 119.9° |
| C17 | C16 | H7 | 120.2° | 119.9° |
| CL3 | C28 | C27 | 118.8° | 120.1° |
| CL3 | C28 | C23 | 123.0° | 120.1° |
| C32 | C31 | C30 | 104.7° | 107.1° |
| C32 | C31 | H16 | 127.6° | 126.4° |
| C31 | C32 | H17 | 127.8° | 126.6° |
| C28 | C27 | C26 | 120.1° | 119.9° |
| C27 | C28 | C23 | 118.2° | 119.8° |
| C28 | C27 | H15 | 120.0° | 120.0° |
| C27 | C26 | C30 | 114.4° | 120.0° |
| C27 | C26 | C25 | 122.3° | 120.0° |
| C26 | C27 | H15 | 120.0° | 120.1° |
| C26 | C30 | C31 | 130.9° | 125.7° |
| C30 | C26 | C25 | 123.3° | 120.0° |
| C30 | C31 | H16 | 127.7° | 126.5° |
| C12 | C06 | C08 | 119.7° | 119.9° |
| C06 | C12 | C11 | 119.3° | 119.9° |
| C06 | C12 | H5 | 120.3° | 120.0° |
| C06 | C08 | C09 | 120.8° | 120.0° |
| C06 | C08 | H3 | 119.6° | 120.0° |
| C28 | C23 | C22 | 119.0° | 120.0° |
| C28 | C23 | C24 | 122.0° | 120.0° |
| C19 | C18 | C17 | 119.5° | 120.1° |
| C19 | C18 | H8 | 120.2° | 120.0° |
| C18 | C19 | H9 | 119.9° | 120.0° |
| C18 | C17 | C20 | 118.6° | 119.9° |
| C17 | C18 | H8 | 120.3° | 119.9° |
| C17 | C20 | N21 | 109.7° | 109.5° |
| C17 | C20 | H10 | 109.4° | 109.5° |
| C17 | C20 | H11 | 109.4° | 109.5° |
| C12 | C11 | CL1 | 120.7° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C11 | C12 | H5 | 120.4° | 120.1° |
| C26 | C25 | C24 | 118.1° | 120.1° |
| C26 | C25 | H14 | 120.9° | 119.9° |
| C20 | N21 | C22 | 108.4° | 120.0° |
| N21 | C20 | H10 | 109.4° | 109.5° |
| N21 | C20 | H11 | 109.4° | 109.5° |
| C20 | N21 | H12 | 125.8° | 120.0° |
| N21 | C22 | C23 | 119.1° | 120.0° |
| N21 | C22 | S29 | 122.8° | 119.9° |
| C22 | N21 | H12 | 125.8° | 119.9° |
| C08 | C09 | C10 | 119.4° | 120.1° |
| C09 | C08 | H3 | 119.6° | 120.0° |
| C08 | C09 | H4 | 120.3° | 120.0° |
| C22 | C23 | C24 | 119.0° | 120.0° |
| C23 | C22 | S29 | 116.6° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.2° |
| C23 | C24 | H13 | 120.3° | 119.9° |
| C25 | C24 | H13 | 120.3° | 119.9° |
| C24 | C25 | H14 | 121.0° | 119.9° |
| CL1 | C11 | C10 | 118.4° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.1° |
| C11 | C10 | CL2 | 119.2° | 120.0° |
| C09 | C10 | CL2 | 120.8° | 120.0° |
| C10 | C09 | H4 | 120.3° | 119.9° |
| H10 | C20 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O37 | C35 | O36 | C33 | 179.7° | 180.0° |
| O37 | C35 | C33 | O34 | 3.2° | 180.0° |
| O37 | C35 | C33 | C32 | 176.3° | 0.5° |
| O37 | C35 | O36 | H18 | 0.0° | 0.0° |
| C02 | C01 | N05 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | N05 | N04 | 0.1° | 0.0° |
| C01 | C02 | C03 | N04 | 0.8° | 0.0° |
| C01 | C02 | C03 | C07 | 178.7° | 180.0° |
| N05 | C01 | C02 | C03 | 0.5° | 0.0° |
| C01 | N05 | N04 | C03 | 0.5° | 0.0° |
| C01 | N05 | N04 | C06 | 179.9° | 180.0° |
| N05 | C01 | C02 | H2 | 179.5° | 180.0° |
| C02 | C03 | N04 | N05 | 0.8° | 0.0° |
| C02 | C03 | N04 | C07 | 177.9° | 180.0° |
| C02 | C03 | C07 | C15 | 48.3° | 154.1° |
| C02 | C03 | N04 | C06 | 179.6° | 180.0° |
| C02 | C03 | C07 | C19 | 130.2° | 25.7° |
| C03 | C02 | C01 | H1 | 179.5° | 179.8° |
| O36 | C35 | C33 | O34 | 177.1° | 0.0° |
| O36 | C35 | C33 | C32 | 3.3° | 179.5° |
| C35 | C33 | O34 | C32 | 179.6° | 179.6° |
| C35 | C33 | O34 | C30 | 179.4° | 180.0° |
| C35 | C33 | C32 | C31 | 179.7° | 179.8° |
| C35 | C33 | C32 | H17 | 0.3° | 0.1° |
| C33 | C35 | O36 | H18 | 179.7° | 180.0° |
| N05 | N04 | C03 | C06 | 179.6° | 180.0° |
| N05 | N04 | C03 | C07 | 178.7° | 180.0° |
| N05 | N04 | C06 | C12 | 101.6° | 45.5° |
| N05 | N04 | C06 | C08 | 77.4° | 134.3° |
| N04 | N05 | C01 | H1 | 180.0° | 179.8° |
| N04 | C03 | C07 | C15 | 134.2° | 25.9° |
| N04 | C03 | C07 | C19 | 47.4° | 154.3° |
| C03 | N04 | C06 | C12 | 77.9° | 134.5° |
| C03 | N04 | C06 | C08 | 103.0° | 45.7° |
| N04 | C03 | C02 | H2 | 179.2° | 180.0° |
| C03 | C07 | C15 | C19 | 178.4° | 179.8° |
| C03 | C07 | C15 | C16 | 179.2° | 180.0° |
| C07 | C03 | N04 | C06 | 1.7° | 0.0° |
| C03 | C07 | C19 | C18 | 179.4° | 179.7° |
| C07 | C03 | C02 | H2 | 1.2° | 0.0° |
| C03 | C07 | C15 | H6 | 0.8° | 0.0° |
| C03 | C07 | C19 | H9 | 0.6° | 0.1° |
| C07 | C15 | C16 | H6 | 180.0° | 180.0° |
| C07 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C07 | C19 | C18 | 0.9° | 0.4° |
| C07 | C15 | C16 | H7 | 179.8° | 180.0° |
| C15 | C07 | C19 | H9 | 179.0° | 179.8° |
| C16 | C15 | C07 | C19 | 0.8° | 0.2° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | C20 | 179.5° | 180.0° |
| O34 | C33 | C32 | C31 | 0.2° | 0.2° |
| C33 | O34 | C30 | C26 | 179.6° | 179.8° |
| C33 | O34 | C30 | C31 | 0.5° | 0.5° |
| O34 | C33 | C32 | H17 | 179.9° | 179.7° |
| C32 | C33 | O34 | C30 | 0.2° | 0.4° |
| C33 | C32 | C31 | H17 | 180.0° | 179.9° |
| C33 | C32 | C31 | C30 | 0.4° | 0.1° |
| C33 | C32 | C31 | H16 | 179.6° | 179.9° |
| N04 | C06 | C12 | C08 | 179.1° | 179.8° |
| N04 | C06 | C12 | C11 | 179.5° | 179.7° |
| N04 | C06 | C08 | C09 | 179.3° | 180.0° |
| N04 | C06 | C08 | H3 | 0.7° | 0.0° |
| N04 | C06 | C12 | H5 | 0.5° | 0.1° |
| O34 | C30 | C31 | C32 | 0.6° | 0.3° |
| O34 | C30 | C26 | C27 | 20.8° | 179.6° |
| O34 | C30 | C26 | C31 | 178.9° | 179.6° |
| O34 | C30 | C26 | C25 | 158.2° | 0.4° |
| O34 | C30 | C31 | H16 | 179.4° | 179.8° |
| C07 | C19 | C18 | H9 | 180.0° | 179.8° |
| C07 | C19 | C18 | C17 | 0.4° | 0.5° |
| C19 | C07 | C15 | H6 | 179.2° | 179.8° |
| C07 | C19 | C18 | H8 | 179.6° | 179.7° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C16 | C17 | C18 | C20 | 179.2° | 180.0° |
| C16 | C17 | C20 | N21 | 14.0° | 90.0° |
| C17 | C16 | C15 | H6 | 179.8° | 180.0° |
| C16 | C17 | C18 | H8 | 179.8° | 180.0° |
| C16 | C17 | C20 | H10 | 106.0° | 150.0° |
| C16 | C17 | C20 | H11 | 134.1° | 30.0° |
| CL3 | C28 | C27 | C23 | 179.9° | 179.5° |
| CL3 | C28 | C27 | C26 | 179.8° | 180.0° |
| CL3 | C28 | C23 | C22 | 0.5° | 0.2° |
| CL3 | C28 | C23 | C24 | 179.9° | 180.0° |
| CL3 | C28 | C27 | H15 | 0.2° | 0.5° |
| C32 | C31 | C30 | C26 | 179.5° | 180.0° |
| C32 | C31 | C30 | H16 | 180.0° | 179.9° |
| C28 | C27 | C26 | H15 | 180.0° | 179.5° |
| C28 | C27 | C26 | C30 | 179.6° | 179.7° |
| C28 | C27 | C26 | C25 | 0.6° | 0.2° |
| C27 | C28 | C23 | C22 | 179.7° | 179.7° |
| C27 | C28 | C23 | C24 | 0.0° | 0.5° |
| C27 | C26 | C30 | C25 | 179.0° | 180.0° |
| C27 | C26 | C30 | C31 | 158.1° | 0.0° |
| C26 | C27 | C28 | C23 | 0.3° | 0.5° |
| C27 | C26 | C25 | C24 | 0.5° | 0.0° |
| C27 | C26 | C25 | H14 | 179.5° | 180.0° |
| C30 | C26 | C25 | C24 | 179.5° | 180.0° |
| C30 | C26 | C25 | H14 | 0.5° | 0.0° |
| C30 | C26 | C27 | H15 | 0.4° | 0.2° |
| C26 | C30 | C31 | H16 | 0.5° | 0.1° |
| C31 | C30 | C26 | C25 | 22.9° | 180.0° |
| C30 | C31 | C32 | H17 | 179.6° | 180.0° |
| C06 | C12 | C11 | H5 | 180.0° | 179.8° |
| C12 | C06 | C08 | C09 | 0.3° | 0.2° |
| C06 | C12 | C11 | CL1 | 179.7° | 179.7° |
| C06 | C12 | C11 | C10 | 0.2° | 0.6° |
| C12 | C06 | C08 | H3 | 179.7° | 179.8° |
| C08 | C06 | C12 | C11 | 0.4° | 0.5° |
| C06 | C08 | C09 | H3 | 180.0° | 180.0° |
| C06 | C08 | C09 | C10 | 0.0° | 0.1° |
| C06 | C08 | C09 | H4 | 180.0° | 180.0° |
| C08 | C06 | C12 | H5 | 179.6° | 179.7° |
| C28 | C23 | C22 | N21 | 61.7° | 173.2° |
| C28 | C23 | C22 | C24 | 179.6° | 179.8° |
| C28 | C23 | C24 | C25 | 0.0° | 0.3° |
| C28 | C23 | C22 | S29 | 105.3° | 6.8° |
| C28 | C23 | C24 | H13 | 180.0° | 179.8° |
| C23 | C28 | C27 | H15 | 179.6° | 180.0° |
| C19 | C18 | C17 | H8 | 180.0° | 179.8° |
| C19 | C18 | C17 | C20 | 179.4° | 179.7° |
| C18 | C17 | C20 | N21 | 166.7° | 90.0° |
| C18 | C17 | C16 | H7 | 179.7° | 180.0° |
| C17 | C18 | C19 | H9 | 179.6° | 179.7° |
| C18 | C17 | C20 | H10 | 73.3° | 30.0° |
| C18 | C17 | C20 | H11 | 46.7° | 150.0° |
| C17 | C20 | N21 | H10 | 120.0° | 120.0° |
| C17 | C20 | N21 | H11 | 120.0° | 120.0° |
| C17 | C20 | N21 | C22 | 122.1° | 180.0° |
| C20 | C17 | C16 | H7 | 0.4° | 0.0° |
| C20 | C17 | C18 | H8 | 0.5° | 0.1° |
| C17 | C20 | H10 | H11 | 119.9° | 120.0° |
| C17 | C20 | N21 | H12 | 57.9° | 0.0° |
| C12 | C11 | CL1 | C10 | 179.9° | 179.7° |
| C12 | C11 | C10 | C09 | 0.1° | 0.3° |
| C12 | C11 | C10 | CL2 | 179.8° | 179.7° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C26 | C25 | C24 | H14 | 180.0° | 180.0° |
| C26 | C25 | C24 | H13 | 179.8° | 179.9° |
| C25 | C26 | C27 | H15 | 179.4° | 179.7° |
| C20 | N21 | C22 | H12 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 173.7° | 174.9° |
| C20 | N21 | C22 | S29 | 7.6° | 5.1° |
| N21 | C20 | H10 | H11 | 119.9° | 120.0° |
| N21 | C22 | C23 | S29 | 167.0° | 180.0° |
| N21 | C22 | C23 | C24 | 118.7° | 6.6° |
| C22 | N21 | C20 | H10 | 117.8° | 60.0° |
| C22 | N21 | C20 | H11 | 2.1° | 60.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | CL2 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 179.6° | 179.9° |
| C23 | C22 | N21 | H12 | 6.3° | 5.1° |
| C22 | C23 | C24 | H13 | 0.4° | 0.0° |
| C23 | C24 | C25 | H13 | 180.0° | 179.9° |
| C24 | C23 | C22 | S29 | 74.3° | 173.4° |
| C23 | C24 | C25 | H14 | 179.8° | 180.0° |
| S29 | C22 | N21 | H12 | 172.4° | 175.0° |
| CL1 | C11 | C10 | C09 | 180.0° | 180.0° |
| CL1 | C11 | C10 | CL2 | 0.3° | 0.0° |
| CL1 | C11 | C12 | H5 | 0.3° | 0.1° |
| C11 | C10 | C09 | CL2 | 179.7° | 180.0° |
| C11 | C10 | C09 | H4 | 179.8° | 180.0° |
| C10 | C11 | C12 | H5 | 179.8° | 179.7° |
| C10 | C09 | C08 | H3 | 180.0° | 180.0° |
| CL2 | C10 | C09 | H4 | 0.1° | 0.0° |
| H1 | C01 | C02 | H2 | 0.5° | 0.3° |
| H3 | C08 | C09 | H4 | 0.0° | 0.0° |
| H6 | C15 | C16 | H7 | 0.2° | 0.0° |
| H8 | C18 | C19 | H9 | 0.4° | 0.1° |
| H10 | C20 | N21 | H12 | 62.2° | 120.0° |
| H11 | C20 | N21 | H12 | 177.9° | 120.0° |
| H13 | C24 | C25 | H14 | 0.2° | 0.0° |
| H16 | C31 | C32 | H17 | 0.4° | 0.1° |
