UZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S22 | C21 | sing | 1.81Å | 1.82Å | |
| O17 | C14 | doub | 1.21Å | 1.18Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C14 | N15 | sing | 1.35Å | 1.45Å | |
| C13 | C04 | sing | 1.53Å | 1.53Å | |
| N15 | O16 | sing | 1.42Å | 1.40Å | |
| N18 | C19 | sing | 1.46Å | 1.45Å | |
| N18 | C02 | sing | 1.35Å | 1.45Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| CL07 | C06 | sing | 1.74Å | 1.78Å | |
| C05 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.79Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| O16 | H17 | sing | 0.97Å | 0.95Å | |
| S22 | H18 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S22 | C21 | C20 | 111.4° | 109.5° |
| S22 | C21 | H13 | 109.0° | 109.4° |
| S22 | C21 | H14 | 109.0° | 109.4° |
| C21 | S22 | H18 | 102.0° | 103.0° |
| O17 | C14 | C13 | 119.5° | 120.0° |
| O17 | C14 | N15 | 118.6° | 120.0° |
| C21 | C20 | C19 | 110.3° | 109.5° |
| C21 | C20 | H5 | 109.2° | 109.5° |
| C21 | C20 | H6 | 109.2° | 109.5° |
| C20 | C21 | H13 | 109.0° | 109.5° |
| C20 | C21 | H14 | 109.0° | 109.5° |
| C20 | C19 | N18 | 113.6° | 109.5° |
| C19 | C20 | H5 | 109.2° | 109.4° |
| C19 | C20 | H6 | 109.3° | 109.4° |
| C20 | C19 | H7 | 108.4° | 109.5° |
| C20 | C19 | H8 | 108.4° | 109.4° |
| C13 | C14 | N15 | 121.9° | 120.0° |
| C14 | C13 | C04 | 114.0° | 109.4° |
| C14 | C13 | H3 | 108.3° | 109.4° |
| C14 | C13 | H4 | 108.3° | 109.4° |
| C14 | N15 | O16 | 121.0° | 120.0° |
| C14 | N15 | H15 | 119.5° | 120.0° |
| C13 | C04 | C05 | 109.0° | 109.5° |
| C13 | C04 | C03 | 111.0° | 109.4° |
| C04 | C13 | H3 | 108.3° | 109.5° |
| C04 | C13 | H4 | 108.3° | 109.5° |
| C13 | C04 | H11 | 108.5° | 109.5° |
| O16 | N15 | H15 | 119.5° | 120.0° |
| N15 | O16 | H17 | 109.5° | 114.0° |
| C19 | N18 | C02 | 117.4° | 120.0° |
| N18 | C19 | H7 | 108.4° | 109.5° |
| N18 | C19 | H8 | 108.5° | 109.5° |
| C19 | N18 | H16 | 121.3° | 120.0° |
| N18 | C02 | C03 | 121.6° | 120.0° |
| N18 | C02 | O01 | 118.9° | 120.0° |
| C02 | N18 | H16 | 121.3° | 120.0° |
| C05 | C04 | C03 | 111.2° | 109.5° |
| C04 | C05 | C12 | 118.9° | 120.0° |
| C04 | C05 | C06 | 121.2° | 120.0° |
| C05 | C04 | H11 | 108.5° | 109.5° |
| C04 | C03 | C02 | 114.5° | 109.5° |
| C04 | C03 | H9 | 108.2° | 109.4° |
| C04 | C03 | H10 | 108.2° | 109.5° |
| C03 | C04 | H11 | 108.6° | 109.4° |
| C03 | C02 | O01 | 119.4° | 120.0° |
| C02 | C03 | H9 | 108.2° | 109.5° |
| C02 | C03 | H10 | 108.2° | 109.5° |
| CL07 | C06 | C05 | 120.8° | 120.0° |
| CL07 | C06 | C08 | 119.4° | 120.0° |
| C12 | C05 | C06 | 119.8° | 120.0° |
| C05 | C12 | C11 | 120.2° | 120.0° |
| C05 | C12 | H2 | 119.9° | 120.0° |
| C05 | C06 | C08 | 119.8° | 120.0° |
| C12 | C11 | C09 | 120.0° | 120.0° |
| C12 | C11 | H1 | 120.0° | 120.0° |
| C11 | C12 | H2 | 119.9° | 120.0° |
| C06 | C08 | C09 | 120.3° | 120.0° |
| C06 | C08 | H12 | 119.9° | 120.0° |
| C11 | C09 | C08 | 119.8° | 120.0° |
| C11 | C09 | CL10 | 120.2° | 120.0° |
| C09 | C11 | H1 | 120.0° | 120.0° |
| C08 | C09 | CL10 | 120.0° | 120.0° |
| C09 | C08 | H12 | 119.9° | 120.0° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S22 | C21 | C20 | H13 | 120.3° | 120.0° |
| S22 | C21 | C20 | H14 | 120.3° | 120.0° |
| S22 | C21 | C20 | C19 | 169.1° | 180.0° |
| S22 | C21 | C20 | H5 | 49.0° | 60.0° |
| S22 | C21 | C20 | H6 | 70.8° | 60.0° |
| S22 | C21 | H13 | H14 | 119.1° | 119.9° |
| O17 | C14 | C13 | N15 | 179.6° | 180.0° |
| O17 | C14 | C13 | C04 | 84.0° | 0.0° |
| O17 | C14 | N15 | O16 | 179.8° | 0.1° |
| O17 | C14 | C13 | H3 | 36.6° | 120.0° |
| O17 | C14 | C13 | H4 | 155.3° | 120.0° |
| O17 | C14 | N15 | H15 | 0.2° | 180.0° |
| C21 | C20 | C19 | H5 | 120.1° | 120.0° |
| C21 | C20 | C19 | H6 | 120.1° | 120.0° |
| C21 | C20 | C19 | N18 | 158.8° | 180.0° |
| C21 | C20 | H5 | H6 | 119.6° | 120.1° |
| C21 | C20 | C19 | H7 | 38.2° | 60.0° |
| C21 | C20 | C19 | H8 | 80.5° | 60.0° |
| C20 | C21 | H13 | H14 | 119.1° | 120.1° |
| C20 | C21 | S22 | H18 | 180.0° | 180.0° |
| C20 | C19 | N18 | H7 | 120.6° | 120.0° |
| C20 | C19 | N18 | H8 | 120.6° | 119.9° |
| C20 | C19 | N18 | C02 | 139.9° | 180.0° |
| C19 | C20 | H5 | H6 | 119.6° | 119.9° |
| C20 | C19 | H7 | H8 | 118.1° | 119.9° |
| C19 | C20 | C21 | H13 | 70.6° | 60.1° |
| C19 | C20 | C21 | H14 | 48.8° | 60.0° |
| C20 | C19 | N18 | H16 | 40.1° | 0.1° |
| C14 | C13 | C04 | H3 | 120.7° | 120.0° |
| C14 | C13 | C04 | H4 | 120.7° | 119.9° |
| C13 | C14 | N15 | O16 | 0.3° | 180.0° |
| C14 | C13 | C04 | C05 | 129.7° | 65.0° |
| C14 | C13 | C04 | C03 | 6.9° | 175.0° |
| C14 | C13 | H3 | H4 | 117.9° | 120.0° |
| C14 | C13 | C04 | H11 | 112.3° | 55.0° |
| C13 | C14 | N15 | H15 | 179.7° | 0.1° |
| N15 | C14 | C13 | C04 | 96.4° | 180.0° |
| C14 | N15 | O16 | H15 | 180.0° | 179.9° |
| N15 | C14 | C13 | H3 | 142.9° | 60.0° |
| N15 | C14 | C13 | H4 | 24.3° | 60.0° |
| C14 | N15 | O16 | H17 | 180.0° | 179.9° |
| C13 | C04 | C05 | C03 | 122.7° | 120.0° |
| C13 | C04 | C05 | H11 | 118.0° | 120.0° |
| C13 | C04 | C03 | H11 | 119.1° | 120.0° |
| C13 | C04 | C03 | C02 | 112.3° | 65.0° |
| C13 | C04 | C05 | C12 | 47.3° | 60.0° |
| C13 | C04 | C05 | C06 | 132.3° | 120.0° |
| C04 | C13 | H3 | H4 | 117.9° | 120.1° |
| C13 | C04 | C03 | H9 | 126.9° | 55.0° |
| C13 | C04 | C03 | H10 | 8.4° | 175.0° |
| C19 | N18 | C02 | H16 | 180.0° | 180.0° |
| C19 | N18 | C02 | C03 | 179.6° | 180.0° |
| C19 | N18 | C02 | O01 | 0.6° | 0.0° |
| N18 | C19 | C20 | H5 | 81.1° | 60.0° |
| N18 | C19 | C20 | H6 | 38.7° | 59.9° |
| N18 | C19 | H7 | H8 | 118.2° | 120.0° |
| N18 | C02 | C03 | C04 | 55.5° | 180.0° |
| N18 | C02 | C03 | O01 | 179.8° | 180.0° |
| C02 | N18 | C19 | H7 | 99.5° | 60.0° |
| C02 | N18 | C19 | H8 | 19.3° | 60.0° |
| N18 | C02 | C03 | H9 | 176.2° | 60.0° |
| N18 | C02 | C03 | H10 | 65.2° | 60.0° |
| C05 | C04 | C03 | H11 | 119.3° | 120.0° |
| C05 | C04 | C03 | C02 | 126.1° | 175.0° |
| C04 | C05 | C06 | CL07 | 0.4° | 0.0° |
| C04 | C05 | C12 | C06 | 179.7° | 180.0° |
| C04 | C05 | C12 | C11 | 180.0° | 180.0° |
| C04 | C05 | C06 | C08 | 180.0° | 180.0° |
| C04 | C05 | C12 | H2 | 0.0° | 0.1° |
| C05 | C04 | C13 | H3 | 109.6° | 54.9° |
| C05 | C04 | C13 | H4 | 9.0° | 175.0° |
| C05 | C04 | C03 | H9 | 5.4° | 65.0° |
| C05 | C04 | C03 | H10 | 113.2° | 55.0° |
| C04 | C03 | C02 | H9 | 120.7° | 120.0° |
| C04 | C03 | C02 | H10 | 120.7° | 120.0° |
| C04 | C03 | C02 | O01 | 124.4° | 0.0° |
| C03 | C04 | C05 | C12 | 75.3° | 60.0° |
| C03 | C04 | C05 | C06 | 105.0° | 120.0° |
| C03 | C04 | C13 | H3 | 127.6° | 65.1° |
| C03 | C04 | C13 | H4 | 113.8° | 55.0° |
| C04 | C03 | H9 | H10 | 117.7° | 119.9° |
| C02 | C03 | H9 | H10 | 117.7° | 120.0° |
| C02 | C03 | C04 | H11 | 6.8° | 55.0° |
| C03 | C02 | N18 | H16 | 0.4° | 0.0° |
| O01 | C02 | C03 | H9 | 3.6° | 120.0° |
| O01 | C02 | C03 | H10 | 114.9° | 120.0° |
| O01 | C02 | N18 | H16 | 179.4° | 180.0° |
| CL07 | C06 | C05 | C12 | 180.0° | 180.0° |
| CL07 | C06 | C05 | C08 | 179.7° | 180.0° |
| CL07 | C06 | C08 | C09 | 179.9° | 179.9° |
| CL07 | C06 | C08 | H12 | 0.1° | 0.0° |
| C05 | C12 | C11 | H2 | 180.0° | 179.9° |
| C12 | C05 | C06 | C08 | 0.3° | 0.0° |
| C05 | C12 | C11 | C09 | 0.3° | 0.1° |
| C05 | C12 | C11 | H1 | 179.7° | 179.8° |
| C12 | C05 | C04 | H11 | 165.3° | 180.0° |
| C06 | C05 | C12 | C11 | 0.4° | 0.1° |
| C05 | C06 | C08 | C09 | 0.2° | 0.1° |
| C06 | C05 | C12 | H2 | 179.6° | 179.9° |
| C06 | C05 | C04 | H11 | 14.3° | 0.0° |
| C05 | C06 | C08 | H12 | 179.8° | 180.0° |
| C12 | C11 | C09 | H1 | 180.0° | 179.7° |
| C12 | C11 | C09 | C08 | 0.2° | 0.0° |
| C12 | C11 | C09 | CL10 | 179.8° | 179.7° |
| C06 | C08 | C09 | C11 | 0.2° | 0.0° |
| C06 | C08 | C09 | H12 | 180.0° | 179.9° |
| C06 | C08 | C09 | CL10 | 179.9° | 179.7° |
| C11 | C09 | C08 | CL10 | 179.9° | 179.7° |
| C09 | C11 | C12 | H2 | 179.7° | 180.0° |
| C11 | C09 | C08 | H12 | 179.8° | 180.0° |
| C08 | C09 | C11 | H1 | 179.8° | 179.7° |
| CL10 | C09 | C11 | H1 | 0.2° | 0.0° |
| CL10 | C09 | C08 | H12 | 0.1° | 0.3° |
| H1 | C11 | C12 | H2 | 0.3° | 0.4° |
| H3 | C13 | C04 | H11 | 8.4° | 175.0° |
| H4 | C13 | C04 | H11 | 127.1° | 64.9° |
| H5 | C20 | C19 | H7 | 158.3° | 60.0° |
| H5 | C20 | C19 | H8 | 39.6° | 180.0° |
| H5 | C20 | C21 | H13 | 169.3° | 180.0° |
| H5 | C20 | C21 | H14 | 71.3° | 59.9° |
| H6 | C20 | C19 | H7 | 81.9° | 180.0° |
| H6 | C20 | C19 | H8 | 159.3° | 60.0° |
| H6 | C20 | C21 | H13 | 49.5° | 59.9° |
| H6 | C20 | C21 | H14 | 168.9° | 180.0° |
| H7 | C19 | N18 | H16 | 80.5° | 120.0° |
| H8 | C19 | N18 | H16 | 160.7° | 120.0° |
| H9 | C03 | C04 | H11 | 114.0° | 175.0° |
| H10 | C03 | C04 | H11 | 127.5° | 65.1° |
| H13 | C21 | S22 | H18 | 59.7° | 60.0° |
| H14 | C21 | S22 | H18 | 59.7° | 60.0° |
| H15 | N15 | O16 | H17 | 0.0° | 0.0° |
