XES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C09 | doub | 1.21Å | 1.26Å | |
| O13 | C12 | doub | 1.21Å | 1.26Å | |
| C09 | O10 | sing | 1.34Å | 1.26Å | |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C12 | C08 | sing | 1.51Å | 1.53Å | |
| C12 | O14 | sing | 1.34Å | 1.26Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | sing | 1.54Å | 1.67Å | |
| C07 | C03 | sing | 1.54Å | 1.38Å | |
| C02 | C03 | sing | 1.51Å | 1.55Å | |
| C02 | C15 | sing | 1.47Å | 1.52Å | |
| C06 | C05 | sing | 1.54Å | 1.39Å | |
| C05 | C04 | sing | 1.55Å | 1.58Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.55Å | 1.63Å | |
| C15 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.50Å | |
| N22 | C21 | sing | 1.35Å | 1.35Å | Aromatic |
| N22 | N23 | sing | 1.29Å | 1.34Å | Aromatic |
| C21 | N25 | doub | 1.32Å | 1.35Å | Aromatic |
| N23 | N24 | doub | 1.29Å | 1.31Å | Aromatic |
| N25 | N24 | sing | 1.29Å | 1.34Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| O14 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C09 | O10 | 119.0° | 120.0° |
| O11 | C09 | C08 | 121.1° | 120.0° |
| O13 | C12 | C08 | 119.1° | 120.0° |
| O13 | C12 | O14 | 121.1° | 120.0° |
| O10 | C09 | C08 | 119.9° | 120.0° |
| C09 | O10 | H15 | 109.5° | 117.0° |
| C09 | C08 | C12 | 106.5° | 109.5° |
| C09 | C08 | C07 | 112.2° | 109.5° |
| C09 | C08 | H9 | 107.9° | 109.5° |
| O01 | C02 | C03 | 121.5° | 120.0° |
| O01 | C02 | C15 | 118.5° | 120.0° |
| C08 | C12 | O14 | 119.9° | 120.0° |
| C12 | C08 | C07 | 114.1° | 109.4° |
| C12 | C08 | H9 | 108.0° | 109.5° |
| C12 | O14 | H16 | 109.5° | 117.0° |
| C08 | C07 | C06 | 108.3° | 110.1° |
| C08 | C07 | C03 | 117.0° | 110.0° |
| C08 | C07 | H8 | 109.8° | 110.0° |
| C07 | C08 | H9 | 107.9° | 109.5° |
| C06 | C07 | C03 | 100.8° | 106.6° |
| C07 | C06 | C05 | 102.9° | 106.6° |
| C07 | C06 | H6 | 111.1° | 110.1° |
| C07 | C06 | H7 | 111.1° | 110.1° |
| C06 | C07 | H8 | 108.1° | 110.1° |
| C07 | C03 | C02 | 111.9° | 110.5° |
| C07 | C03 | C04 | 105.4° | 104.2° |
| C07 | C03 | H1 | 112.9° | 110.6° |
| C03 | C07 | H8 | 112.2° | 110.0° |
| C03 | C02 | C15 | 120.0° | 120.0° |
| C02 | C03 | C04 | 106.8° | 110.5° |
| C02 | C03 | H1 | 110.3° | 110.5° |
| C02 | C15 | C16 | 117.3° | 120.1° |
| C02 | C15 | C18 | 122.7° | 120.0° |
| C06 | C05 | C04 | 102.9° | 104.2° |
| C06 | C05 | H4 | 111.1° | 110.5° |
| C06 | C05 | H5 | 111.1° | 110.6° |
| C05 | C06 | H6 | 111.1° | 110.0° |
| C05 | C06 | H7 | 111.1° | 110.0° |
| C05 | C04 | C03 | 103.7° | 102.7° |
| C05 | C04 | H2 | 110.9° | 110.8° |
| C05 | C04 | H3 | 110.9° | 110.9° |
| C04 | C05 | H4 | 111.1° | 110.5° |
| C04 | C05 | H5 | 111.1° | 110.5° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | C18 | 120.0° | 119.9° |
| C15 | C16 | H10 | 119.8° | 120.0° |
| C16 | C17 | C20 | 119.2° | 120.1° |
| C17 | C16 | H10 | 119.8° | 120.0° |
| C16 | C17 | H11 | 120.4° | 120.0° |
| C04 | C03 | H1 | 109.2° | 110.5° |
| C03 | C04 | H2 | 110.9° | 110.8° |
| C03 | C04 | H3 | 110.9° | 110.7° |
| C15 | C18 | C19 | 120.0° | 119.9° |
| C15 | C18 | H12 | 120.0° | 120.1° |
| C17 | C20 | C19 | 121.1° | 120.1° |
| C17 | C20 | C21 | 119.6° | 120.0° |
| C20 | C17 | H11 | 120.4° | 119.9° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C19 | C18 | H12 | 120.0° | 120.0° |
| C18 | C19 | H13 | 120.3° | 120.0° |
| C19 | C20 | C21 | 119.2° | 119.9° |
| C20 | C19 | H13 | 120.4° | 120.0° |
| C20 | C21 | N22 | 124.0° | 126.8° |
| C20 | C21 | N25 | 127.4° | 126.8° |
| C21 | N22 | N23 | 106.3° | 107.0° |
| N22 | C21 | N25 | 108.5° | 106.4° |
| C21 | N22 | H14 | 126.9° | 126.5° |
| N22 | N23 | N24 | 109.6° | 109.1° |
| N23 | N22 | H14 | 126.8° | 126.5° |
| C21 | N25 | N24 | 106.7° | 107.9° |
| N23 | N24 | N25 | 108.8° | 109.6° |
| H2 | C04 | H3 | 109.5° | 110.7° |
| H4 | C05 | H5 | 109.5° | 110.4° |
| H6 | C06 | H7 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C09 | O10 | C08 | 178.4° | 180.0° |
| O11 | C09 | C08 | C12 | 93.4° | 120.0° |
| O11 | C09 | C08 | C07 | 32.1° | 0.0° |
| O11 | C09 | C08 | H9 | 150.9° | 120.0° |
| O11 | C09 | O10 | H15 | 0.0° | 0.0° |
| O13 | C12 | C08 | C09 | 32.8° | 120.0° |
| O13 | C12 | C08 | O14 | 179.0° | 180.0° |
| O13 | C12 | C08 | C07 | 91.5° | 0.0° |
| O13 | C12 | C08 | H9 | 148.5° | 120.0° |
| O13 | C12 | O14 | H16 | 0.0° | 0.1° |
| O10 | C09 | C08 | C12 | 85.0° | 60.0° |
| O10 | C09 | C08 | C07 | 149.6° | 180.0° |
| O10 | C09 | C08 | H9 | 30.8° | 60.0° |
| C09 | C08 | C12 | C07 | 124.3° | 120.0° |
| C09 | C08 | C12 | H9 | 115.7° | 120.0° |
| C09 | C08 | C12 | O14 | 146.2° | 60.0° |
| C09 | C08 | C07 | H9 | 118.8° | 120.0° |
| C09 | C08 | C07 | C06 | 74.2° | 178.6° |
| C09 | C08 | C07 | C03 | 172.8° | 61.4° |
| C09 | C08 | C07 | H8 | 43.6° | 60.0° |
| C08 | C09 | O10 | H15 | 178.4° | 180.0° |
| O01 | C02 | C03 | C07 | 12.1° | 21.4° |
| O01 | C02 | C03 | C15 | 177.8° | 179.8° |
| O01 | C02 | C15 | C16 | 20.1° | 179.5° |
| O01 | C02 | C03 | C04 | 102.7° | 93.3° |
| O01 | C02 | C15 | C18 | 161.4° | 0.3° |
| O01 | C02 | C03 | H1 | 138.8° | 144.2° |
| C12 | C08 | C07 | H9 | 120.0° | 120.0° |
| C12 | C08 | C07 | C06 | 164.5° | 61.4° |
| C12 | C08 | C07 | C03 | 51.6° | 178.6° |
| C12 | C08 | C07 | H8 | 77.7° | 60.0° |
| C08 | C12 | O14 | H16 | 178.9° | 179.9° |
| O14 | C12 | C08 | C07 | 89.5° | 180.0° |
| O14 | C12 | C08 | H9 | 30.4° | 60.0° |
| C08 | C07 | C06 | C03 | 123.3° | 119.3° |
| C08 | C07 | C06 | H8 | 118.9° | 121.4° |
| C08 | C07 | C03 | H8 | 128.1° | 121.4° |
| C08 | C07 | C03 | C02 | 92.8° | 98.4° |
| C08 | C07 | C06 | C05 | 174.7° | 119.2° |
| C08 | C07 | C03 | C04 | 151.5° | 142.9° |
| C08 | C07 | C03 | H1 | 32.4° | 24.2° |
| C08 | C07 | C06 | H6 | 55.8° | 121.4° |
| C08 | C07 | C06 | H7 | 66.4° | 0.0° |
| C06 | C07 | C03 | H8 | 114.8° | 119.3° |
| C06 | C07 | C03 | C02 | 150.1° | 142.2° |
| C07 | C06 | C05 | H6 | 118.9° | 119.4° |
| C07 | C06 | C05 | H7 | 118.9° | 119.3° |
| C07 | C06 | C05 | C04 | 41.6° | 23.7° |
| C06 | C07 | C03 | C04 | 34.4° | 23.6° |
| C06 | C07 | C03 | H1 | 84.7° | 95.1° |
| C07 | C06 | C05 | H4 | 160.6° | 142.3° |
| C07 | C06 | C05 | H5 | 77.3° | 95.1° |
| C07 | C06 | H6 | H7 | 123.0° | 121.5° |
| C06 | C07 | C08 | H9 | 44.5° | 58.5° |
| C07 | C03 | C02 | C04 | 114.8° | 114.7° |
| C07 | C03 | C02 | H1 | 126.6° | 122.7° |
| C07 | C03 | C02 | C15 | 165.6° | 158.8° |
| C03 | C07 | C06 | C05 | 51.4° | 0.0° |
| C07 | C03 | C04 | C05 | 11.9° | 38.0° |
| C07 | C03 | C04 | H1 | 121.5° | 118.8° |
| C07 | C03 | C04 | H2 | 131.0° | 80.4° |
| C07 | C03 | C04 | H3 | 107.2° | 156.4° |
| C03 | C07 | C06 | H6 | 67.5° | 119.3° |
| C03 | C07 | C06 | H7 | 170.3° | 119.3° |
| C03 | C07 | C08 | H9 | 68.4° | 58.7° |
| C02 | C03 | C04 | C05 | 131.1° | 156.6° |
| C03 | C02 | C15 | C16 | 157.7° | 0.3° |
| C02 | C03 | C04 | H1 | 119.3° | 122.5° |
| C03 | C02 | C15 | C18 | 20.7° | 180.0° |
| C02 | C03 | C04 | H2 | 109.8° | 38.3° |
| C02 | C03 | C04 | H3 | 12.0° | 84.9° |
| C02 | C03 | C07 | H8 | 35.3° | 22.9° |
| C02 | C15 | C16 | C18 | 178.5° | 179.8° |
| C02 | C15 | C16 | C17 | 179.1° | 180.0° |
| C15 | C02 | C03 | C04 | 79.5° | 86.5° |
| C02 | C15 | C18 | C19 | 179.1° | 180.0° |
| C15 | C02 | C03 | H1 | 39.0° | 36.1° |
| C02 | C15 | C16 | H10 | 0.9° | 0.0° |
| C02 | C15 | C18 | H12 | 0.9° | 0.0° |
| C06 | C05 | C04 | H4 | 119.0° | 118.6° |
| C06 | C05 | C04 | H5 | 119.0° | 118.9° |
| C06 | C05 | C04 | C03 | 21.6° | 38.0° |
| C06 | C05 | C04 | H2 | 97.5° | 80.3° |
| C06 | C05 | C04 | H3 | 140.7° | 156.3° |
| C06 | C05 | H4 | H5 | 123.1° | 122.7° |
| C05 | C06 | H6 | H7 | 123.0° | 121.3° |
| C05 | C06 | C07 | H8 | 66.4° | 119.3° |
| C05 | C04 | C03 | H2 | 119.1° | 118.4° |
| C05 | C04 | C03 | H3 | 119.1° | 118.4° |
| C05 | C04 | C03 | H1 | 109.6° | 80.8° |
| C05 | C04 | H2 | H3 | 122.6° | 123.5° |
| C04 | C05 | H4 | H5 | 123.0° | 122.6° |
| C04 | C05 | C06 | H6 | 77.3° | 95.7° |
| C04 | C05 | C06 | H7 | 160.5° | 143.0° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C20 | 0.4° | 0.0° |
| C16 | C15 | C18 | C19 | 0.7° | 0.3° |
| C15 | C16 | C17 | H11 | 179.7° | 179.9° |
| C16 | C15 | C18 | H12 | 179.3° | 179.7° |
| C17 | C16 | C15 | C18 | 0.6° | 0.2° |
| C16 | C17 | C20 | H11 | 180.0° | 179.9° |
| C16 | C17 | C20 | C19 | 1.3° | 0.3° |
| C16 | C17 | C20 | C21 | 178.5° | 180.0° |
| C03 | C04 | H2 | H3 | 122.7° | 123.2° |
| C03 | C04 | C05 | H4 | 140.5° | 156.6° |
| C03 | C04 | C05 | H5 | 97.4° | 80.8° |
| C04 | C03 | C07 | H8 | 80.4° | 95.7° |
| C15 | C18 | C19 | H12 | 180.0° | 180.0° |
| C15 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C15 | C16 | H10 | 179.4° | 179.7° |
| C15 | C18 | C19 | H13 | 179.8° | 179.9° |
| C17 | C20 | C19 | C18 | 1.2° | 0.3° |
| C17 | C20 | C19 | C21 | 177.2° | 179.7° |
| C17 | C20 | C21 | N22 | 35.3° | 179.7° |
| C17 | C20 | C21 | N25 | 148.8° | 0.0° |
| C20 | C17 | C16 | H10 | 179.7° | 180.0° |
| C17 | C20 | C19 | H13 | 178.8° | 179.7° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 178.4° | 180.0° |
| C19 | C20 | C21 | N22 | 141.9° | 0.6° |
| C19 | C20 | C21 | N25 | 34.0° | 179.8° |
| C19 | C20 | C17 | H11 | 178.7° | 179.7° |
| C20 | C19 | C18 | H12 | 179.8° | 180.0° |
| C20 | C21 | N22 | N25 | 176.6° | 179.7° |
| C20 | C21 | N22 | N23 | 177.8° | 180.0° |
| C20 | C21 | N25 | N24 | 178.0° | 179.8° |
| C21 | C20 | C17 | H11 | 1.5° | 0.1° |
| C21 | C20 | C19 | H13 | 1.6° | 0.1° |
| C20 | C21 | N22 | H14 | 2.2° | 0.1° |
| C21 | N22 | N23 | H14 | 180.0° | 179.9° |
| C21 | N22 | N23 | N24 | 0.4° | 0.0° |
| N22 | C21 | N25 | N24 | 1.6° | 0.5° |
| N23 | N22 | C21 | N25 | 1.2° | 0.3° |
| N22 | N23 | N24 | N25 | 0.6° | 0.3° |
| C21 | N25 | N24 | N23 | 1.4° | 0.5° |
| N25 | C21 | N22 | H14 | 178.8° | 179.8° |
| N24 | N23 | N22 | H14 | 179.6° | 179.9° |
| H1 | C03 | C04 | H2 | 9.4° | 160.8° |
| H1 | C03 | C04 | H3 | 131.3° | 37.6° |
| H1 | C03 | C07 | H8 | 160.5° | 145.6° |
| H2 | C04 | C05 | H4 | 21.5° | 38.3° |
| H2 | C04 | C05 | H5 | 143.5° | 160.8° |
| H3 | C04 | C05 | H4 | 100.4° | 85.1° |
| H3 | C04 | C05 | H5 | 21.7° | 37.5° |
| H4 | C05 | C06 | H6 | 41.6° | 22.9° |
| H4 | C05 | C06 | H7 | 80.5° | 98.4° |
| H5 | C05 | C06 | H6 | 163.7° | 145.5° |
| H5 | C05 | C06 | H7 | 41.6° | 24.2° |
| H6 | C06 | C07 | H8 | 174.7° | 0.0° |
| H7 | C06 | C07 | H8 | 52.5° | 121.4° |
| H8 | C07 | C08 | H9 | 162.4° | 180.0° |
| H10 | C16 | C17 | H11 | 0.3° | 0.1° |
| H12 | C18 | C19 | H13 | 0.2° | 0.0° |






