XYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O18 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| O18 | C17 | sing | 1.43Å | 1.44Å | |
| C20 | N15 | sing | 1.47Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| N15 | C16 | sing | 1.47Å | 1.47Å | |
| N15 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | S12 | sing | 1.81Å | 1.83Å | |
| O22 | S12 | doub | 1.42Å | 1.53Å | |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| O23 | C10 | doub | 1.21Å | 1.23Å | |
| S12 | O21 | doub | 1.42Å | 1.53Å | |
| S12 | N11 | sing | 1.66Å | 1.67Å | |
| N24 | C03 | sing | 1.36Å | 1.33Å | Aromatic |
| N24 | C06 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | C03 | sing | 1.46Å | 1.33Å | |
| C02 | N28 | sing | 1.35Å | 1.34Å | |
| C29 | N28 | sing | 1.47Å | 1.48Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C03 | C04 | doub | 1.39Å | 1.33Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.80Å | |
| S07 | C08 | sing | 1.81Å | 1.83Å | |
| N28 | C27 | sing | 1.34Å | 1.34Å | |
| C06 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C04 | N05 | sing | 1.36Å | 1.33Å | Aromatic |
| C04 | N25 | sing | 1.38Å | 1.34Å | |
| C27 | N25 | sing | 1.34Å | 1.34Å | |
| C27 | O30 | doub | 1.22Å | 1.23Å | |
| N25 | C26 | sing | 1.47Å | 1.47Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| N05 | H23 | sing | 0.97Å | 1.00Å | |
| N11 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C19 | C20 | 109.9° | 109.2° |
| C19 | O18 | C17 | 109.8° | 113.7° |
| O18 | C19 | H18 | 109.4° | 109.5° |
| O18 | C19 | H19 | 109.4° | 109.5° |
| C19 | C20 | N15 | 110.0° | 109.3° |
| C19 | C20 | H5 | 109.3° | 109.5° |
| C19 | C20 | H6 | 109.4° | 109.5° |
| C20 | C19 | H18 | 109.3° | 109.6° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| O18 | C17 | C16 | 109.7° | 109.2° |
| O18 | C17 | H3 | 109.4° | 109.5° |
| O18 | C17 | H4 | 109.4° | 109.5° |
| C20 | N15 | C16 | 108.2° | 110.8° |
| C20 | N15 | C14 | 110.6° | 111.0° |
| N15 | C20 | H5 | 109.3° | 109.6° |
| N15 | C20 | H6 | 109.3° | 109.5° |
| C17 | C16 | N15 | 110.2° | 109.3° |
| C16 | C17 | H3 | 109.4° | 109.5° |
| C16 | C17 | H4 | 109.4° | 109.5° |
| C17 | C16 | H16 | 109.3° | 109.5° |
| C17 | C16 | H17 | 109.3° | 109.5° |
| C16 | N15 | C14 | 110.6° | 111.0° |
| N15 | C16 | H16 | 109.3° | 109.5° |
| N15 | C16 | H17 | 109.3° | 109.6° |
| N15 | C14 | C13 | 108.0° | 109.5° |
| N15 | C14 | H14 | 109.8° | 109.5° |
| N15 | C14 | H15 | 109.8° | 109.5° |
| C14 | C13 | S12 | 111.6° | 109.5° |
| C14 | C13 | H1 | 109.0° | 109.5° |
| C14 | C13 | H2 | 108.9° | 109.5° |
| C13 | C14 | H14 | 109.8° | 109.5° |
| C13 | C14 | H15 | 109.8° | 109.4° |
| C13 | S12 | O22 | 109.9° | 110.5° |
| C13 | S12 | O21 | 108.6° | 110.5° |
| C13 | S12 | N11 | 109.3° | 104.4° |
| S12 | C13 | H1 | 109.0° | 109.5° |
| S12 | C13 | H2 | 108.9° | 109.5° |
| O22 | S12 | O21 | 109.1° | 121.0° |
| O22 | S12 | N11 | 111.2° | 104.3° |
| O01 | C02 | C03 | 120.6° | 120.7° |
| O01 | C02 | N28 | 119.1° | 120.8° |
| O23 | C10 | N11 | 125.7° | 120.0° |
| O23 | C10 | C09 | 121.4° | 120.0° |
| O21 | S12 | N11 | 108.7° | 104.3° |
| S12 | N11 | C10 | 122.1° | 120.0° |
| S12 | N11 | H24 | 119.0° | 120.0° |
| C03 | N24 | C06 | 106.9° | 109.0° |
| N24 | C03 | C02 | 131.8° | 134.1° |
| N24 | C03 | C04 | 108.3° | 107.6° |
| N24 | C06 | S07 | 125.5° | 125.4° |
| N24 | C06 | N05 | 109.7° | 109.3° |
| C03 | C02 | N28 | 120.3° | 118.5° |
| C02 | C03 | C04 | 119.9° | 118.3° |
| C02 | N28 | C29 | 120.3° | 119.5° |
| C02 | N28 | C27 | 120.0° | 120.9° |
| C29 | N28 | C27 | 119.7° | 119.6° |
| N28 | C29 | H20 | 109.5° | 109.5° |
| N28 | C29 | H21 | 109.5° | 109.4° |
| N28 | C29 | H22 | 109.5° | 109.4° |
| N11 | C10 | C09 | 112.9° | 120.0° |
| C10 | N11 | H24 | 119.0° | 120.0° |
| C10 | C09 | C08 | 113.8° | 109.5° |
| C10 | C09 | H12 | 108.4° | 109.4° |
| C10 | C09 | H13 | 108.4° | 109.4° |
| C03 | C04 | N05 | 108.4° | 106.5° |
| C03 | C04 | N25 | 119.9° | 119.2° |
| C06 | S07 | C08 | 101.8° | 100.0° |
| S07 | C06 | N05 | 124.7° | 125.3° |
| S07 | C08 | C09 | 118.4° | 109.5° |
| S07 | C08 | H10 | 107.2° | 109.5° |
| S07 | C08 | H11 | 107.2° | 109.5° |
| N28 | C27 | N25 | 119.4° | 122.3° |
| N28 | C27 | O30 | 120.4° | 118.8° |
| C06 | N05 | C04 | 106.8° | 107.6° |
| C06 | N05 | H23 | 126.6° | 126.2° |
| C09 | C08 | H10 | 107.2° | 109.5° |
| C09 | C08 | H11 | 107.2° | 109.5° |
| C08 | C09 | H12 | 108.4° | 109.5° |
| C08 | C09 | H13 | 108.4° | 109.5° |
| N05 | C04 | N25 | 131.8° | 134.3° |
| C04 | N05 | H23 | 126.6° | 126.2° |
| C04 | N25 | C27 | 120.5° | 120.8° |
| C04 | N25 | C26 | 120.1° | 119.6° |
| N25 | C27 | O30 | 120.2° | 118.9° |
| C27 | N25 | C26 | 119.4° | 119.6° |
| N25 | C26 | H7 | 109.5° | 109.5° |
| N25 | C26 | H8 | 109.5° | 109.4° |
| N25 | C26 | H9 | 109.5° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H7 | C26 | H9 | 109.4° | 109.5° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.4° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.6° |
| H20 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H22 | 109.4° | 109.5° |
| H21 | C29 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C19 | C20 | H18 | 120.0° | 119.9° |
| O18 | C19 | C20 | H19 | 120.1° | 119.9° |
| O18 | C19 | C20 | N15 | 60.0° | 56.8° |
| C19 | O18 | C17 | C16 | 59.9° | 58.7° |
| C19 | O18 | C17 | H3 | 180.0° | 61.3° |
| C19 | O18 | C17 | H4 | 60.1° | 178.6° |
| O18 | C19 | C20 | H5 | 179.9° | 176.8° |
| O18 | C19 | C20 | H6 | 60.1° | 63.2° |
| O18 | C19 | H18 | H19 | 119.8° | 120.1° |
| C20 | C19 | O18 | C17 | 60.1° | 58.7° |
| C19 | C20 | N15 | H5 | 120.1° | 119.9° |
| C19 | C20 | N15 | H6 | 120.1° | 120.0° |
| C19 | C20 | N15 | C16 | 58.7° | 58.6° |
| C19 | C20 | N15 | C14 | 179.9° | 177.6° |
| C19 | C20 | H5 | H6 | 119.8° | 120.0° |
| C20 | C19 | H18 | H19 | 119.8° | 120.2° |
| O18 | C17 | C16 | H3 | 120.0° | 119.9° |
| O18 | C17 | C16 | H4 | 120.0° | 120.0° |
| O18 | C17 | C16 | N15 | 59.9° | 56.8° |
| O18 | C17 | H3 | H4 | 119.9° | 120.1° |
| O18 | C17 | C16 | H16 | 60.2° | 63.1° |
| O18 | C17 | C16 | H17 | 180.0° | 176.9° |
| C17 | O18 | C19 | H18 | 59.9° | 178.6° |
| C17 | O18 | C19 | H19 | 179.8° | 61.2° |
| C20 | N15 | C16 | C17 | 58.8° | 58.6° |
| C20 | N15 | C16 | C14 | 121.4° | 123.8° |
| C20 | N15 | C14 | C13 | 179.8° | 170.0° |
| N15 | C20 | H5 | H6 | 119.7° | 120.1° |
| C20 | N15 | C14 | H14 | 60.0° | 70.1° |
| C20 | N15 | C14 | H15 | 60.5° | 50.0° |
| C20 | N15 | C16 | H16 | 61.3° | 61.3° |
| C20 | N15 | C16 | H17 | 178.9° | 178.6° |
| N15 | C20 | C19 | H18 | 60.0° | 176.7° |
| N15 | C20 | C19 | H19 | 179.9° | 63.0° |
| C17 | C16 | N15 | H16 | 120.1° | 119.9° |
| C17 | C16 | N15 | H17 | 120.1° | 120.0° |
| C17 | C16 | N15 | C14 | 179.9° | 177.6° |
| C16 | C17 | H3 | H4 | 119.9° | 120.1° |
| C17 | C16 | H16 | H17 | 119.7° | 120.0° |
| C16 | N15 | C14 | C13 | 60.3° | 66.3° |
| N15 | C16 | C17 | H3 | 179.9° | 63.1° |
| N15 | C16 | C17 | H4 | 60.2° | 176.8° |
| C16 | N15 | C20 | H5 | 178.8° | 178.5° |
| C16 | N15 | C20 | H6 | 61.4° | 61.4° |
| C16 | N15 | C14 | H14 | 179.9° | 53.6° |
| C16 | N15 | C14 | H15 | 59.5° | 173.7° |
| N15 | C16 | H16 | H17 | 119.7° | 120.2° |
| N15 | C14 | C13 | H14 | 119.8° | 120.0° |
| N15 | C14 | C13 | H15 | 119.8° | 120.0° |
| N15 | C14 | C13 | S12 | 178.9° | 180.0° |
| N15 | C14 | C13 | H1 | 60.7° | 60.0° |
| N15 | C14 | C13 | H2 | 58.6° | 60.0° |
| C14 | N15 | C20 | H5 | 59.8° | 57.6° |
| C14 | N15 | C20 | H6 | 60.0° | 62.4° |
| N15 | C14 | H14 | H15 | 120.7° | 120.1° |
| C14 | N15 | C16 | H16 | 60.0° | 62.5° |
| C14 | N15 | C16 | H17 | 59.7° | 57.6° |
| C14 | C13 | S12 | H1 | 120.3° | 120.0° |
| C14 | C13 | S12 | H2 | 120.3° | 120.0° |
| C14 | C13 | S12 | O22 | 59.1° | 68.4° |
| C14 | C13 | S12 | O21 | 60.2° | 68.4° |
| C14 | C13 | S12 | N11 | 178.6° | 180.0° |
| C14 | C13 | H1 | H2 | 119.0° | 120.0° |
| C13 | C14 | H14 | H15 | 120.6° | 120.0° |
| C13 | S12 | O22 | O21 | 119.0° | 131.5° |
| C13 | S12 | O22 | N11 | 121.2° | 111.7° |
| C13 | S12 | O21 | N11 | 118.8° | 111.7° |
| C13 | S12 | N11 | C10 | 48.1° | 65.0° |
| S12 | C13 | H1 | H2 | 119.0° | 120.0° |
| S12 | C13 | C14 | H14 | 59.1° | 60.0° |
| S12 | C13 | C14 | H15 | 61.3° | 60.0° |
| C13 | S12 | N11 | H24 | 131.9° | 115.0° |
| O22 | S12 | O21 | N11 | 121.4° | 116.8° |
| O22 | S12 | N11 | C10 | 73.5° | 178.9° |
| O22 | S12 | C13 | H1 | 179.5° | 51.6° |
| O22 | S12 | C13 | H2 | 61.1° | 171.7° |
| O22 | S12 | N11 | H24 | 106.5° | 1.1° |
| O01 | C02 | C03 | N24 | 0.1° | 0.3° |
| O01 | C02 | C03 | N28 | 180.0° | 179.7° |
| O01 | C02 | N28 | C29 | 0.1° | 0.2° |
| O01 | C02 | C03 | C04 | 179.9° | 179.7° |
| O01 | C02 | N28 | C27 | 180.0° | 179.7° |
| O23 | C10 | N11 | S12 | 0.8° | 0.2° |
| O23 | C10 | N11 | C09 | 179.2° | 179.8° |
| O23 | C10 | C09 | C08 | 78.9° | 0.2° |
| O23 | C10 | C09 | H12 | 160.4° | 119.7° |
| O23 | C10 | C09 | H13 | 41.7° | 120.3° |
| O23 | C10 | N11 | H24 | 179.2° | 179.8° |
| O21 | S12 | N11 | C10 | 166.4° | 51.0° |
| O21 | S12 | C13 | H1 | 60.2° | 171.6° |
| O21 | S12 | C13 | H2 | 179.5° | 51.6° |
| O21 | S12 | N11 | H24 | 13.6° | 128.9° |
| S12 | N11 | C10 | H24 | 180.0° | 180.0° |
| S12 | N11 | C10 | C09 | 180.0° | 180.0° |
| N11 | S12 | C13 | H1 | 58.2° | 60.0° |
| N11 | S12 | C13 | H2 | 61.2° | 60.0° |
| N24 | C03 | C02 | C04 | 180.0° | 180.0° |
| N24 | C03 | C02 | N28 | 179.9° | 180.0° |
| C03 | N24 | C06 | S07 | 178.6° | 180.0° |
| C03 | N24 | C06 | N05 | 1.9° | 0.0° |
| N24 | C03 | C04 | N05 | 0.2° | 0.0° |
| N24 | C03 | C04 | N25 | 179.7° | 180.0° |
| C06 | N24 | C03 | C02 | 179.0° | 180.0° |
| C06 | N24 | C03 | C04 | 1.0° | 0.0° |
| N24 | C06 | S07 | N05 | 176.2° | 180.0° |
| N24 | C06 | S07 | C08 | 128.5° | 0.0° |
| N24 | C06 | N05 | C04 | 2.1° | 0.0° |
| N24 | C06 | N05 | H23 | 177.9° | 180.0° |
| C03 | C02 | N28 | C29 | 179.9° | 180.0° |
| C03 | C02 | N28 | C27 | 0.1° | 0.0° |
| C02 | C03 | C04 | N05 | 179.8° | 180.0° |
| C02 | C03 | C04 | N25 | 0.2° | 0.0° |
| C02 | N28 | C29 | C27 | 179.9° | 179.9° |
| N28 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | N28 | C27 | N25 | 0.0° | 0.1° |
| C02 | N28 | C27 | O30 | 180.0° | 180.0° |
| C02 | N28 | C29 | H20 | 180.0° | 0.0° |
| C02 | N28 | C29 | H21 | 60.0° | 120.0° |
| C02 | N28 | C29 | H22 | 60.0° | 120.0° |
| C29 | N28 | C27 | N25 | 180.0° | 180.0° |
| C29 | N28 | C27 | O30 | 0.0° | 0.1° |
| N28 | C29 | H20 | H21 | 120.0° | 120.0° |
| N28 | C29 | H20 | H22 | 120.0° | 120.0° |
| N28 | C29 | H21 | H22 | 120.0° | 119.9° |
| N11 | C10 | C09 | C08 | 101.8° | 180.0° |
| N11 | C10 | C09 | H12 | 18.8° | 60.0° |
| N11 | C10 | C09 | H13 | 137.5° | 60.0° |
| C10 | C09 | C08 | S07 | 63.7° | 180.0° |
| C10 | C09 | C08 | H12 | 120.6° | 120.0° |
| C10 | C09 | C08 | H13 | 120.7° | 120.0° |
| C10 | C09 | C08 | H10 | 175.0° | 60.0° |
| C10 | C09 | C08 | H11 | 57.6° | 60.0° |
| C10 | C09 | H12 | H13 | 118.0° | 120.0° |
| C09 | C10 | N11 | H24 | 0.0° | 0.0° |
| C03 | C04 | N05 | C06 | 1.4° | 0.0° |
| C03 | C04 | N05 | N25 | 180.0° | 180.0° |
| C03 | C04 | N25 | C27 | 0.3° | 0.0° |
| C03 | C04 | N25 | C26 | 179.9° | 180.0° |
| C03 | C04 | N05 | H23 | 178.6° | 180.0° |
| C06 | S07 | C08 | C09 | 68.5° | 180.0° |
| S07 | C06 | N05 | C04 | 178.7° | 180.0° |
| C06 | S07 | C08 | H10 | 52.8° | 60.0° |
| C06 | S07 | C08 | H11 | 170.2° | 60.0° |
| S07 | C06 | N05 | H23 | 1.3° | 0.0° |
| C08 | S07 | C06 | N05 | 55.3° | 180.0° |
| S07 | C08 | C09 | H10 | 121.3° | 120.0° |
| S07 | C08 | C09 | H11 | 121.3° | 120.0° |
| S07 | C08 | H10 | H11 | 115.9° | 120.0° |
| S07 | C08 | C09 | H12 | 175.7° | 60.0° |
| S07 | C08 | C09 | H13 | 56.9° | 60.0° |
| N28 | C27 | N25 | C04 | 0.2° | 0.0° |
| N28 | C27 | N25 | O30 | 180.0° | 179.9° |
| N28 | C27 | N25 | C26 | 180.0° | 180.0° |
| C27 | N28 | C29 | H20 | 0.0° | 179.9° |
| C27 | N28 | C29 | H21 | 120.1° | 60.1° |
| C27 | N28 | C29 | H22 | 120.0° | 59.9° |
| C06 | N05 | C04 | H23 | 180.0° | 179.9° |
| C06 | N05 | C04 | N25 | 178.6° | 180.0° |
| C09 | C08 | H10 | H11 | 115.9° | 120.0° |
| C08 | C09 | H12 | H13 | 118.0° | 120.0° |
| N05 | C04 | N25 | C27 | 179.7° | 180.0° |
| N05 | C04 | N25 | C26 | 0.0° | 0.0° |
| C04 | N25 | C27 | C26 | 179.8° | 180.0° |
| C04 | N25 | C27 | O30 | 179.8° | 179.9° |
| C04 | N25 | C26 | H7 | 180.0° | 90.0° |
| C04 | N25 | C26 | H8 | 60.0° | 150.0° |
| C04 | N25 | C26 | H9 | 60.0° | 30.1° |
| N25 | C04 | N05 | H23 | 1.4° | 0.1° |
| C27 | N25 | C26 | H7 | 0.2° | 90.0° |
| C27 | N25 | C26 | H8 | 119.8° | 30.0° |
| C27 | N25 | C26 | H9 | 120.2° | 150.0° |
| O30 | C27 | N25 | C26 | 0.0° | 0.1° |
| N25 | C26 | H7 | H8 | 120.0° | 120.0° |
| N25 | C26 | H7 | H9 | 120.0° | 120.0° |
| N25 | C26 | H8 | H9 | 120.0° | 119.9° |
| H1 | C13 | C14 | H14 | 179.5° | 60.0° |
| H1 | C13 | C14 | H15 | 59.0° | 180.0° |
| H2 | C13 | C14 | H14 | 61.2° | 180.0° |
| H2 | C13 | C14 | H15 | 178.4° | 60.0° |
| H3 | C17 | C16 | H16 | 59.8° | 177.0° |
| H3 | C17 | C16 | H17 | 60.0° | 57.0° |
| H4 | C17 | C16 | H16 | 179.7° | 56.9° |
| H4 | C17 | C16 | H17 | 60.0° | 63.2° |
| H5 | C20 | C19 | H18 | 60.0° | 63.3° |
| H5 | C20 | C19 | H19 | 59.8° | 56.9° |
| H6 | C20 | C19 | H18 | 179.9° | 56.8° |
| H6 | C20 | C19 | H19 | 60.0° | 177.0° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H10 | C08 | C09 | H12 | 54.4° | 180.0° |
| H10 | C08 | C09 | H13 | 64.3° | 60.0° |
| H11 | C08 | C09 | H12 | 63.1° | 60.0° |
| H11 | C08 | C09 | H13 | 178.2° | 180.0° |
| H20 | C29 | H21 | H22 | 120.0° | 120.1° |
