XAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| O23 | C10 | doub | 1.21Å | 1.18Å | |
| O08 | P05 | doub | 1.48Å | 1.51Å | |
| O04 | P05 | sing | 1.61Å | 1.65Å | |
| O04 | C03 | sing | 1.43Å | 1.39Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C25 | sing | 1.53Å | 1.53Å | |
| C02 | C09 | sing | 1.53Å | 1.53Å | |
| P05 | O07 | sing | 1.61Å | 1.51Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.35Å | 1.44Å | |
| C09 | O24 | sing | 1.43Å | 1.40Å | |
| C17 | S18 | sing | 1.81Å | 1.82Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C19 | S18 | sing | 1.81Å | 1.83Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| N15 | C14 | sing | 1.35Å | 1.45Å | |
| N15 | C16 | sing | 1.47Å | 1.45Å | |
| C14 | O22 | doub | 1.21Å | 1.18Å | |
| N21 | C20 | sing | 1.47Å | 1.46Å | |
| P05 | O1 | sing | 1.61Å | 1.56Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| N11 | H22 | sing | 0.97Å | 1.00Å | |
| N15 | H23 | sing | 0.97Å | 1.00Å | |
| N21 | H24 | sing | 1.01Å | 1.00Å | |
| N21 | H25 | sing | 1.01Å | 1.00Å | |
| O07 | H27 | sing | 0.97Å | 0.95Å | |
| O24 | H28 | sing | 0.97Å | 0.95Å | |
| O1 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 108.5° | 109.4° |
| C01 | C02 | C25 | 110.0° | 109.5° |
| C01 | C02 | C09 | 111.1° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| O23 | C10 | C09 | 121.7° | 120.1° |
| O23 | C10 | N11 | 118.7° | 120.0° |
| O08 | P05 | O04 | 108.9° | 109.5° |
| O08 | P05 | O07 | 110.8° | 109.4° |
| O08 | P05 | O1 | 108.5° | 109.4° |
| P05 | O04 | C03 | 119.1° | 123.0° |
| O04 | P05 | O07 | 110.9° | 109.5° |
| O04 | P05 | O1 | 101.2° | 109.5° |
| O04 | C03 | C02 | 107.8° | 109.5° |
| O04 | C03 | H4 | 109.9° | 109.5° |
| O04 | C03 | H5 | 109.9° | 109.4° |
| C03 | C02 | C25 | 109.1° | 109.5° |
| C03 | C02 | C09 | 108.3° | 109.5° |
| C02 | C03 | H4 | 109.9° | 109.5° |
| C02 | C03 | H5 | 109.9° | 109.4° |
| C25 | C02 | C09 | 109.8° | 109.5° |
| C02 | C25 | H19 | 109.5° | 109.5° |
| C02 | C25 | H20 | 109.5° | 109.4° |
| C02 | C25 | H21 | 109.4° | 109.5° |
| C02 | C09 | C10 | 111.3° | 109.5° |
| C02 | C09 | O24 | 108.7° | 109.4° |
| C02 | C09 | H6 | 109.2° | 109.5° |
| O07 | P05 | O1 | 115.9° | 109.5° |
| P05 | O07 | H27 | 109.5° | 114.0° |
| C09 | C10 | N11 | 119.6° | 120.0° |
| C10 | C09 | O24 | 107.4° | 109.4° |
| C10 | C09 | H6 | 109.2° | 109.5° |
| C10 | N11 | C12 | 118.3° | 120.0° |
| C10 | N11 | H22 | 120.8° | 120.0° |
| O24 | C09 | H6 | 111.1° | 109.5° |
| C09 | O24 | H28 | 109.5° | 114.0° |
| S18 | C17 | C16 | 107.0° | 109.5° |
| C17 | S18 | C19 | 107.5° | 103.0° |
| S18 | C17 | H13 | 110.1° | 109.5° |
| S18 | C17 | H14 | 110.1° | 109.5° |
| C17 | C16 | N15 | 111.4° | 109.5° |
| C17 | C16 | H11 | 109.0° | 109.5° |
| C17 | C16 | H12 | 109.0° | 109.5° |
| C16 | C17 | H13 | 110.1° | 109.4° |
| C16 | C17 | H14 | 110.1° | 109.4° |
| S18 | C19 | C20 | 111.9° | 109.4° |
| S18 | C19 | H15 | 108.9° | 109.4° |
| S18 | C19 | H16 | 108.9° | 109.5° |
| C19 | C20 | N21 | 111.4° | 109.4° |
| C20 | C19 | H15 | 108.8° | 109.5° |
| C20 | C19 | H16 | 108.8° | 109.5° |
| C19 | C20 | H17 | 109.0° | 109.5° |
| C19 | C20 | H18 | 109.0° | 109.5° |
| N11 | C12 | C13 | 109.1° | 109.5° |
| N11 | C12 | H7 | 109.5° | 109.5° |
| N11 | C12 | H8 | 109.6° | 109.5° |
| C12 | N11 | H22 | 120.9° | 120.0° |
| C12 | C13 | C14 | 115.8° | 109.5° |
| C13 | C12 | H7 | 109.6° | 109.4° |
| C13 | C12 | H8 | 109.6° | 109.4° |
| C12 | C13 | H9 | 107.9° | 109.4° |
| C12 | C13 | H10 | 107.9° | 109.5° |
| C13 | C14 | N15 | 120.4° | 120.0° |
| C13 | C14 | O22 | 120.0° | 120.0° |
| C14 | C13 | H9 | 107.9° | 109.5° |
| C14 | C13 | H10 | 107.8° | 109.5° |
| C14 | N15 | C16 | 118.7° | 120.0° |
| N15 | C14 | O22 | 119.6° | 120.0° |
| C14 | N15 | H23 | 120.6° | 120.0° |
| N15 | C16 | H11 | 109.0° | 109.5° |
| N15 | C16 | H12 | 109.0° | 109.4° |
| C16 | N15 | H23 | 120.7° | 120.0° |
| N21 | C20 | H17 | 109.0° | 109.4° |
| N21 | C20 | H18 | 109.0° | 109.4° |
| C20 | N21 | H24 | 109.5° | 111.0° |
| C20 | N21 | H25 | 109.5° | 111.0° |
| P05 | O1 | H29 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H21 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H24 | N21 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O04 | 61.7° | 60.0° |
| C01 | C02 | C03 | C25 | 119.8° | 120.0° |
| C01 | C02 | C03 | C09 | 120.7° | 120.0° |
| C01 | C02 | C25 | C09 | 122.6° | 120.0° |
| C01 | C02 | C09 | C10 | 75.3° | 65.8° |
| C01 | C02 | C09 | O24 | 166.6° | 174.3° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 58.1° | 60.0° |
| C01 | C02 | C03 | H5 | 178.6° | 180.0° |
| C01 | C02 | C09 | H6 | 45.3° | 54.3° |
| C01 | C02 | C25 | H19 | 180.0° | 63.4° |
| C01 | C02 | C25 | H20 | 60.0° | 176.6° |
| C01 | C02 | C25 | H21 | 60.0° | 56.6° |
| O23 | C10 | C09 | C02 | 62.0° | 111.8° |
| O23 | C10 | C09 | N11 | 179.4° | 180.0° |
| O23 | C10 | C09 | O24 | 179.2° | 8.1° |
| O23 | C10 | N11 | C12 | 0.1° | 4.4° |
| O23 | C10 | C09 | H6 | 58.6° | 128.1° |
| O23 | C10 | N11 | H22 | 179.9° | 175.6° |
| O08 | P05 | O04 | O07 | 122.2° | 120.0° |
| O08 | P05 | O04 | O1 | 114.2° | 120.0° |
| O08 | P05 | O04 | C03 | 166.9° | 55.1° |
| O08 | P05 | O07 | O1 | 124.2° | 119.9° |
| O08 | P05 | O07 | H27 | 0.0° | 180.0° |
| O08 | P05 | O1 | H29 | 0.0° | 60.0° |
| P05 | O04 | C03 | C02 | 179.5° | 180.0° |
| O04 | P05 | O07 | O1 | 114.7° | 120.0° |
| P05 | O04 | C03 | H4 | 59.8° | 60.0° |
| P05 | O04 | C03 | H5 | 60.8° | 60.1° |
| O04 | P05 | O07 | H27 | 121.1° | 60.0° |
| O04 | P05 | O1 | H29 | 114.5° | 180.0° |
| O04 | C03 | C02 | H4 | 119.7° | 120.0° |
| O04 | C03 | C02 | H5 | 119.7° | 119.9° |
| O04 | C03 | C02 | C25 | 58.2° | 59.9° |
| O04 | C03 | C02 | C09 | 177.6° | 180.0° |
| C03 | O04 | P05 | O07 | 44.7° | 64.9° |
| C03 | O04 | P05 | O1 | 78.9° | 175.0° |
| O04 | C03 | H4 | H5 | 120.8° | 120.0° |
| C03 | C02 | C25 | C09 | 118.5° | 120.0° |
| C03 | C02 | C09 | C10 | 165.6° | 54.2° |
| C03 | C02 | C09 | O24 | 47.5° | 65.8° |
| C03 | C02 | C01 | H1 | 180.0° | 66.4° |
| C03 | C02 | C01 | H2 | 60.0° | 173.6° |
| C03 | C02 | C01 | H3 | 60.0° | 53.6° |
| C02 | C03 | H4 | H5 | 120.8° | 120.0° |
| C03 | C02 | C09 | H6 | 73.8° | 174.2° |
| C03 | C02 | C25 | H19 | 61.1° | 56.6° |
| C03 | C02 | C25 | H20 | 59.0° | 63.4° |
| C03 | C02 | C25 | H21 | 178.9° | 176.6° |
| C25 | C02 | C09 | C10 | 46.6° | 174.2° |
| C25 | C02 | C09 | O24 | 71.5° | 54.3° |
| C25 | C02 | C01 | H1 | 60.8° | 53.6° |
| C25 | C02 | C01 | H2 | 59.2° | 66.4° |
| C25 | C02 | C01 | H3 | 179.3° | 173.6° |
| C25 | C02 | C03 | H4 | 177.9° | 180.0° |
| C25 | C02 | C03 | H5 | 61.6° | 60.0° |
| C25 | C02 | C09 | H6 | 167.2° | 65.7° |
| C02 | C25 | H19 | H20 | 120.0° | 120.0° |
| C02 | C25 | H19 | H21 | 120.0° | 120.0° |
| C02 | C25 | H20 | H21 | 120.0° | 120.0° |
| C02 | C09 | C10 | O24 | 118.9° | 120.0° |
| C02 | C09 | C10 | H6 | 120.6° | 120.1° |
| C02 | C09 | C10 | N11 | 118.7° | 68.2° |
| C02 | C09 | O24 | H6 | 120.1° | 120.0° |
| C09 | C02 | C01 | H1 | 61.1° | 173.6° |
| C09 | C02 | C01 | H2 | 178.9° | 53.6° |
| C09 | C02 | C01 | H3 | 58.9° | 66.4° |
| C09 | C02 | C03 | H4 | 62.7° | 60.0° |
| C09 | C02 | C03 | H5 | 57.9° | 60.1° |
| C09 | C02 | C25 | H19 | 57.4° | 176.6° |
| C09 | C02 | C25 | H20 | 177.4° | 56.6° |
| C09 | C02 | C25 | H21 | 62.6° | 63.4° |
| C02 | C09 | O24 | H28 | 180.0° | 60.0° |
| O07 | P05 | O1 | H29 | 125.4° | 60.0° |
| C10 | C09 | O24 | H6 | 119.4° | 120.0° |
| C09 | C10 | N11 | C12 | 179.5° | 175.6° |
| C09 | C10 | N11 | H22 | 0.5° | 4.4° |
| C10 | C09 | O24 | H28 | 59.5° | 60.0° |
| N11 | C10 | C09 | O24 | 0.2° | 171.9° |
| C10 | N11 | C12 | H22 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 99.5° | 180.0° |
| N11 | C10 | C09 | H6 | 120.8° | 51.9° |
| C10 | N11 | C12 | H7 | 140.5° | 60.0° |
| C10 | N11 | C12 | H8 | 20.4° | 60.0° |
| S18 | C17 | C16 | H13 | 119.6° | 120.0° |
| S18 | C17 | C16 | H14 | 119.6° | 120.0° |
| C17 | S18 | C19 | C20 | 134.5° | 180.0° |
| S18 | C17 | C16 | N15 | 178.3° | 180.0° |
| S18 | C17 | C16 | H11 | 61.5° | 60.0° |
| S18 | C17 | C16 | H12 | 58.0° | 60.0° |
| S18 | C17 | H13 | H14 | 121.1° | 120.0° |
| C17 | S18 | C19 | H15 | 105.2° | 60.0° |
| C17 | S18 | C19 | H16 | 14.1° | 60.0° |
| C16 | C17 | S18 | C19 | 91.3° | 180.0° |
| C17 | C16 | N15 | C14 | 86.7° | 180.0° |
| C17 | C16 | N15 | H11 | 120.3° | 120.0° |
| C17 | C16 | N15 | H12 | 120.3° | 120.0° |
| C17 | C16 | H11 | H12 | 119.1° | 120.0° |
| C16 | C17 | H13 | H14 | 121.2° | 120.0° |
| C17 | C16 | N15 | H23 | 93.3° | 0.0° |
| S18 | C19 | C20 | H15 | 120.4° | 119.9° |
| S18 | C19 | C20 | H16 | 120.4° | 120.0° |
| S18 | C19 | C20 | N21 | 177.2° | 180.0° |
| C19 | S18 | C17 | H13 | 28.3° | 60.0° |
| C19 | S18 | C17 | H14 | 149.1° | 60.0° |
| S18 | C19 | H15 | H16 | 118.9° | 120.0° |
| S18 | C19 | C20 | H17 | 62.5° | 60.0° |
| S18 | C19 | C20 | H18 | 56.9° | 60.1° |
| C19 | C20 | N21 | H17 | 120.3° | 120.0° |
| C19 | C20 | N21 | H18 | 120.3° | 120.0° |
| C20 | C19 | H15 | H16 | 118.9° | 120.1° |
| C19 | C20 | H17 | H18 | 119.1° | 120.1° |
| C19 | C20 | N21 | H24 | 180.0° | 56.0° |
| C19 | C20 | N21 | H25 | 60.0° | 180.0° |
| N11 | C12 | C13 | H7 | 119.9° | 120.0° |
| N11 | C12 | C13 | H8 | 120.0° | 120.0° |
| N11 | C12 | C13 | C14 | 163.5° | 180.0° |
| N11 | C12 | H7 | H8 | 120.2° | 120.0° |
| N11 | C12 | C13 | H9 | 75.6° | 60.0° |
| N11 | C12 | C13 | H10 | 42.6° | 60.0° |
| C12 | C13 | C14 | H9 | 120.9° | 120.0° |
| C12 | C13 | C14 | H10 | 120.9° | 120.0° |
| C12 | C13 | C14 | N15 | 166.9° | 180.0° |
| C12 | C13 | C14 | O22 | 12.7° | 0.0° |
| C13 | C12 | H7 | H8 | 120.2° | 120.0° |
| C12 | C13 | H9 | H10 | 117.1° | 120.0° |
| C13 | C12 | N11 | H22 | 80.5° | 0.0° |
| C13 | C14 | N15 | O22 | 179.6° | 180.0° |
| C13 | C14 | N15 | C16 | 179.7° | 180.0° |
| C14 | C13 | C12 | H7 | 43.6° | 60.0° |
| C14 | C13 | C12 | H8 | 76.5° | 60.0° |
| C14 | C13 | H9 | H10 | 117.1° | 120.0° |
| C13 | C14 | N15 | H23 | 0.3° | 0.0° |
| C14 | N15 | C16 | H23 | 180.0° | 180.0° |
| N15 | C14 | C13 | H9 | 46.0° | 60.0° |
| N15 | C14 | C13 | H10 | 72.2° | 60.0° |
| C14 | N15 | C16 | H11 | 33.6° | 60.0° |
| C14 | N15 | C16 | H12 | 153.0° | 60.0° |
| C16 | N15 | C14 | O22 | 0.7° | 0.0° |
| N15 | C16 | H11 | H12 | 119.1° | 119.9° |
| N15 | C16 | C17 | H13 | 58.7° | 60.0° |
| N15 | C16 | C17 | H14 | 62.2° | 60.0° |
| O22 | C14 | C13 | H9 | 133.6° | 120.0° |
| O22 | C14 | C13 | H10 | 108.2° | 120.0° |
| O22 | C14 | N15 | H23 | 179.2° | 180.0° |
| N21 | C20 | C19 | H15 | 56.9° | 60.1° |
| N21 | C20 | C19 | H16 | 62.4° | 60.0° |
| N21 | C20 | H17 | H18 | 119.1° | 120.0° |
| C20 | N21 | H24 | H25 | 120.0° | 124.0° |
| O1 | P05 | O07 | H27 | 124.2° | 60.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H6 | C09 | O24 | H28 | 59.9° | 180.0° |
| H7 | C12 | C13 | H9 | 164.5° | 60.0° |
| H7 | C12 | C13 | H10 | 77.3° | 180.0° |
| H7 | C12 | N11 | H22 | 39.5° | 120.0° |
| H8 | C12 | C13 | H9 | 44.4° | 180.0° |
| H8 | C12 | C13 | H10 | 162.6° | 60.0° |
| H8 | C12 | N11 | H22 | 159.6° | 120.0° |
| H11 | C16 | C17 | H13 | 179.0° | 60.0° |
| H11 | C16 | C17 | H14 | 58.1° | 180.0° |
| H11 | C16 | N15 | H23 | 146.4° | 120.0° |
| H12 | C16 | C17 | H13 | 61.6° | 179.9° |
| H12 | C16 | C17 | H14 | 177.5° | 60.0° |
| H12 | C16 | N15 | H23 | 27.0° | 120.0° |
| H15 | C19 | C20 | H17 | 177.2° | 59.9° |
| H15 | C19 | C20 | H18 | 63.4° | 180.0° |
| H16 | C19 | C20 | H17 | 57.9° | 180.0° |
| H16 | C19 | C20 | H18 | 177.3° | 59.9° |
| H17 | C20 | N21 | H24 | 59.7° | 64.0° |
| H17 | C20 | N21 | H25 | 179.7° | 60.0° |
| H18 | C20 | N21 | H24 | 59.7° | 176.0° |
| H18 | C20 | N21 | H25 | 60.3° | 60.0° |
| H19 | C25 | H20 | H21 | 120.0° | 120.0° |
