XWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N03 | sing | 1.47Å | 1.47Å | |
| C01 | C05 | sing | 1.54Å | 1.51Å | |
| C02 | N03 | sing | 1.47Å | 1.48Å | |
| C02 | C04 | sing | 1.54Å | 1.55Å | |
| N03 | C11 | sing | 1.35Å | 1.39Å | |
| C04 | C05 | sing | 1.56Å | 1.52Å | |
| C04 | C08 | sing | 1.55Å | 1.54Å | |
| C05 | C06 | sing | 1.54Å | 1.54Å | |
| C06 | N07 | sing | 1.47Å | 1.47Å | |
| N07 | C08 | sing | 1.48Å | 1.49Å | |
| C11 | O12 | doub | 1.22Å | 1.25Å | |
| C11 | O13 | sing | 1.35Å | 1.42Å | |
| O13 | C14 | sing | 1.45Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | CL22 | sing | 1.74Å | 1.78Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | CL21 | sing | 1.74Å | 1.69Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N07 | H12 | sing | 1.01Å | 1.00Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C01 | C05 | 105.0° | 107.9° |
| C01 | N03 | C02 | 113.7° | 108.8° |
| C01 | N03 | C11 | 117.1° | 125.6° |
| N03 | C01 | H1 | 110.6° | 109.8° |
| N03 | C01 | H2 | 110.6° | 109.8° |
| C01 | C05 | C04 | 105.0° | 103.4° |
| C01 | C05 | C06 | 105.8° | 109.0° |
| C05 | C01 | H1 | 110.6° | 109.8° |
| C05 | C01 | H2 | 110.6° | 109.8° |
| C01 | C05 | H6 | 113.5° | 113.1° |
| N03 | C02 | C04 | 99.8° | 105.6° |
| C02 | N03 | C11 | 129.2° | 125.6° |
| N03 | C02 | H3 | 111.8° | 110.2° |
| N03 | C02 | H4 | 111.9° | 110.2° |
| C02 | C04 | C05 | 106.8° | 102.2° |
| C02 | C04 | C08 | 108.7° | 108.8° |
| C04 | C02 | H3 | 111.9° | 110.2° |
| C04 | C02 | H4 | 111.8° | 110.2° |
| C02 | C04 | H5 | 113.2° | 113.8° |
| N03 | C11 | O12 | 111.2° | 120.0° |
| N03 | C11 | O13 | 122.2° | 120.0° |
| C05 | C04 | C08 | 100.4° | 102.0° |
| C04 | C05 | C06 | 105.4° | 103.3° |
| C05 | C04 | H5 | 113.5° | 114.1° |
| C04 | C05 | H6 | 113.3° | 113.3° |
| C04 | C08 | N07 | 109.8° | 105.4° |
| C08 | C04 | H5 | 113.2° | 114.6° |
| C04 | C08 | H14 | 109.4° | 110.2° |
| C04 | C08 | H15 | 109.4° | 110.2° |
| C05 | C06 | N07 | 109.4° | 107.8° |
| C06 | C05 | H6 | 113.0° | 113.8° |
| C05 | C06 | H7 | 109.5° | 109.8° |
| C05 | C06 | H8 | 109.5° | 109.8° |
| C06 | N07 | C08 | 104.1° | 108.6° |
| N07 | C06 | H7 | 109.5° | 109.8° |
| N07 | C06 | H8 | 109.5° | 109.8° |
| C06 | N07 | H12 | 110.8° | 111.0° |
| C08 | N07 | H12 | 110.8° | 111.0° |
| N07 | C08 | H14 | 109.4° | 110.3° |
| N07 | C08 | H15 | 109.4° | 110.3° |
| O12 | C11 | O13 | 126.5° | 120.0° |
| C11 | O13 | C14 | 127.2° | 117.0° |
| O13 | C14 | C15 | 111.3° | 109.5° |
| O13 | C14 | H16 | 109.0° | 109.5° |
| O13 | C14 | H17 | 109.0° | 109.4° |
| C14 | C15 | C16 | 117.8° | 119.9° |
| C14 | C15 | C20 | 121.5° | 120.0° |
| C15 | C14 | H16 | 109.0° | 109.5° |
| C15 | C14 | H17 | 109.0° | 109.5° |
| C16 | C15 | C20 | 120.7° | 120.1° |
| C15 | C16 | C17 | 120.5° | 119.9° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C15 | C20 | C19 | 115.0° | 120.0° |
| C15 | C20 | H11 | 122.5° | 120.0° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C16 | C17 | CL22 | 117.6° | 120.0° |
| C17 | C16 | H9 | 119.8° | 120.0° |
| C18 | C17 | CL22 | 120.6° | 120.0° |
| C17 | C18 | C19 | 113.4° | 120.0° |
| C17 | C18 | H10 | 123.3° | 120.0° |
| C18 | C19 | C20 | 128.5° | 119.9° |
| C18 | C19 | CL21 | 110.9° | 120.0° |
| C19 | C18 | H10 | 123.3° | 120.0° |
| C20 | C19 | CL21 | 120.6° | 120.0° |
| C19 | C20 | H11 | 122.5° | 120.0° |
| H1 | C01 | H2 | 109.4° | 109.8° |
| H3 | C02 | H4 | 109.4° | 110.3° |
| H7 | C06 | H8 | 109.5° | 109.8° |
| H14 | C08 | H15 | 109.5° | 110.3° |
| H16 | C14 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C01 | C05 | H1 | 119.3° | 119.6° |
| N03 | C01 | C05 | H2 | 119.3° | 119.6° |
| C01 | N03 | C02 | C11 | 179.2° | 180.0° |
| C01 | N03 | C02 | C04 | 23.7° | 23.6° |
| N03 | C01 | C05 | C04 | 12.7° | 18.7° |
| N03 | C01 | C05 | C06 | 98.5° | 128.1° |
| C01 | N03 | C11 | O12 | 4.5° | 0.1° |
| C01 | N03 | C11 | O13 | 175.3° | 180.0° |
| N03 | C01 | H1 | H2 | 122.0° | 120.7° |
| C01 | N03 | C02 | H3 | 94.7° | 142.6° |
| C01 | N03 | C02 | H4 | 142.2° | 95.4° |
| N03 | C01 | C05 | H6 | 137.0° | 104.2° |
| C05 | C01 | N03 | C02 | 7.6° | 2.7° |
| C01 | C05 | C04 | C02 | 27.7° | 31.7° |
| C05 | C01 | N03 | C11 | 173.1° | 177.2° |
| C01 | C05 | C04 | C06 | 111.5° | 113.6° |
| C01 | C05 | C04 | H6 | 124.4° | 122.8° |
| C01 | C05 | C04 | C08 | 141.1° | 80.8° |
| C01 | C05 | C06 | H6 | 124.8° | 127.3° |
| C01 | C05 | C06 | N07 | 129.1° | 89.7° |
| C05 | C01 | H1 | H2 | 122.1° | 120.8° |
| C01 | C05 | C04 | H5 | 97.7° | 155.1° |
| C01 | C05 | C06 | H7 | 110.9° | 150.7° |
| C01 | C05 | C06 | H8 | 9.1° | 29.8° |
| N03 | C02 | C04 | H3 | 118.4° | 119.0° |
| N03 | C02 | C04 | H4 | 118.4° | 119.0° |
| N03 | C02 | C04 | C05 | 30.7° | 34.3° |
| N03 | C02 | C04 | C08 | 138.3° | 73.1° |
| C02 | N03 | C11 | O12 | 176.3° | 180.0° |
| C02 | N03 | C11 | O13 | 3.9° | 0.0° |
| C02 | N03 | C01 | H1 | 126.9° | 116.9° |
| C02 | N03 | C01 | H2 | 111.7° | 122.4° |
| N03 | C02 | H3 | H4 | 124.5° | 121.9° |
| N03 | C02 | C04 | H5 | 95.0° | 157.8° |
| C04 | C02 | N03 | C11 | 157.1° | 156.4° |
| C02 | C04 | C05 | C08 | 113.4° | 112.5° |
| C02 | C04 | C05 | H5 | 125.5° | 123.3° |
| C02 | C04 | C08 | H5 | 126.7° | 128.7° |
| C02 | C04 | C05 | C06 | 83.8° | 145.4° |
| C02 | C04 | C08 | N07 | 78.8° | 142.6° |
| C04 | C02 | H3 | H4 | 124.5° | 121.9° |
| C02 | C04 | C05 | H6 | 152.1° | 91.0° |
| C02 | C04 | C08 | H14 | 41.2° | 23.6° |
| C02 | C04 | C08 | H15 | 161.1° | 98.5° |
| N03 | C11 | O12 | O13 | 179.8° | 180.0° |
| N03 | C11 | O13 | C14 | 172.9° | 180.0° |
| C11 | N03 | C01 | H1 | 53.8° | 63.2° |
| C11 | N03 | C01 | H2 | 67.6° | 57.6° |
| C11 | N03 | C02 | H3 | 84.5° | 37.3° |
| C11 | N03 | C02 | H4 | 38.6° | 84.7° |
| C05 | C04 | C08 | H5 | 121.4° | 123.8° |
| C04 | C05 | C06 | H6 | 124.3° | 123.3° |
| C04 | C05 | C06 | N07 | 18.1° | 19.7° |
| C05 | C04 | C08 | N07 | 33.1° | 35.1° |
| C04 | C05 | C01 | H1 | 106.6° | 138.3° |
| C04 | C05 | C01 | H2 | 132.0° | 100.9° |
| C05 | C04 | C02 | H3 | 87.7° | 153.3° |
| C05 | C04 | C02 | H4 | 149.1° | 84.7° |
| C04 | C05 | C06 | H7 | 138.1° | 99.8° |
| C04 | C05 | C06 | H8 | 101.8° | 139.3° |
| C05 | C04 | C08 | H14 | 153.1° | 83.9° |
| C05 | C04 | C08 | H15 | 87.0° | 154.0° |
| C08 | C04 | C05 | C06 | 29.6° | 32.9° |
| C04 | C08 | N07 | C06 | 22.5° | 23.8° |
| C04 | C08 | N07 | H14 | 120.0° | 119.0° |
| C04 | C08 | N07 | H15 | 120.0° | 118.9° |
| C08 | C04 | C02 | H3 | 19.9° | 45.9° |
| C08 | C04 | C02 | H4 | 103.3° | 167.9° |
| C08 | C04 | C05 | H6 | 94.5° | 156.4° |
| C04 | C08 | N07 | H12 | 141.7° | 98.6° |
| C04 | C08 | H14 | H15 | 119.8° | 122.0° |
| C05 | C06 | N07 | H7 | 120.0° | 119.6° |
| C05 | C06 | N07 | H8 | 120.0° | 119.6° |
| C05 | C06 | N07 | C08 | 2.5° | 2.3° |
| C06 | C05 | C01 | H1 | 142.2° | 112.3° |
| C06 | C05 | C01 | H2 | 20.8° | 8.5° |
| C06 | C05 | C04 | H5 | 150.8° | 91.3° |
| C05 | C06 | H7 | H8 | 120.1° | 120.9° |
| C05 | C06 | N07 | H12 | 121.6° | 120.1° |
| C06 | N07 | C08 | H12 | 119.2° | 122.3° |
| N07 | C06 | C05 | H6 | 106.1° | 143.0° |
| N07 | C06 | H7 | H8 | 120.0° | 120.8° |
| C06 | N07 | C08 | H14 | 142.6° | 95.2° |
| C06 | N07 | C08 | H15 | 97.5° | 142.7° |
| N07 | C08 | C04 | H5 | 154.4° | 88.8° |
| C08 | N07 | C06 | H7 | 117.6° | 121.8° |
| C08 | N07 | C06 | H8 | 122.5° | 117.4° |
| N07 | C08 | H14 | H15 | 119.9° | 122.1° |
| O12 | C11 | O13 | C14 | 6.9° | 0.0° |
| C11 | O13 | C14 | C15 | 162.6° | 180.0° |
| C11 | O13 | C14 | H16 | 77.1° | 60.0° |
| C11 | O13 | C14 | H17 | 42.3° | 60.0° |
| O13 | C14 | C15 | H16 | 120.3° | 120.0° |
| O13 | C14 | C15 | H17 | 120.3° | 120.0° |
| O13 | C14 | C15 | C16 | 33.1° | 90.0° |
| O13 | C14 | C15 | C20 | 144.0° | 90.3° |
| O13 | C14 | H16 | H17 | 119.2° | 120.0° |
| C14 | C15 | C16 | C20 | 177.1° | 179.8° |
| C14 | C15 | C16 | C17 | 177.0° | 179.8° |
| C14 | C15 | C20 | C19 | 176.7° | 179.8° |
| C14 | C15 | C16 | H9 | 3.0° | 0.2° |
| C14 | C15 | C20 | H11 | 3.3° | 0.3° |
| C15 | C14 | H16 | H17 | 119.2° | 120.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 3.7° | 0.0° |
| C15 | C16 | C17 | CL22 | 177.3° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.0° |
| C16 | C15 | C20 | H11 | 179.7° | 180.0° |
| C16 | C15 | C14 | H16 | 153.4° | 150.0° |
| C16 | C15 | C14 | H17 | 87.1° | 30.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | C18 | 4.4° | 0.0° |
| C15 | C20 | C19 | H11 | 180.0° | 180.0° |
| C15 | C20 | C19 | CL21 | 176.4° | 180.0° |
| C20 | C15 | C16 | H9 | 179.9° | 180.0° |
| C20 | C15 | C14 | H16 | 23.7° | 29.7° |
| C20 | C15 | C14 | H17 | 95.7° | 149.7° |
| C16 | C17 | C18 | CL22 | 173.4° | 180.0° |
| C16 | C17 | C18 | C19 | 6.7° | 0.1° |
| C16 | C17 | C18 | H10 | 173.3° | 180.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 7.6° | 0.1° |
| C17 | C18 | C19 | CL21 | 173.2° | 180.0° |
| C18 | C17 | C16 | H9 | 176.4° | 180.0° |
| CL22 | C17 | C18 | C19 | 179.8° | 180.0° |
| CL22 | C17 | C16 | H9 | 2.7° | 0.0° |
| CL22 | C17 | C18 | H10 | 0.2° | 0.1° |
| C18 | C19 | C20 | CL21 | 179.1° | 179.9° |
| C18 | C19 | C20 | H11 | 175.6° | 179.9° |
| C20 | C19 | C18 | H10 | 172.5° | 180.0° |
| CL21 | C19 | C18 | H10 | 6.8° | 0.1° |
| CL21 | C19 | C20 | H11 | 3.5° | 0.0° |
| H1 | C01 | C05 | H6 | 17.7° | 15.4° |
| H2 | C01 | C05 | H6 | 103.7° | 136.2° |
| H3 | C02 | C04 | H5 | 146.6° | 83.2° |
| H4 | C02 | C04 | H5 | 23.5° | 38.8° |
| H5 | C04 | C05 | H6 | 26.7° | 32.3° |
| H5 | C04 | C08 | H14 | 85.5° | 152.2° |
| H5 | C04 | C08 | H15 | 34.4° | 30.2° |
| H6 | C05 | C06 | H7 | 13.9° | 23.4° |
| H6 | C05 | C06 | H8 | 133.9° | 97.4° |
| H7 | C06 | N07 | H12 | 1.6° | 0.5° |
| H8 | C06 | N07 | H12 | 118.4° | 120.3° |
| H12 | N07 | C08 | H14 | 98.3° | 142.5° |
| H12 | N07 | C08 | H15 | 21.7° | 20.4° |






