A1EIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.38Å | |
| C02 | C03 | sing | 1.54Å | 1.57Å | |
| C02 | C07 | sing | 1.54Å | 1.52Å | |
| O04 | C03 | sing | 1.43Å | 1.39Å | |
| O13 | P10 | doub | 1.48Å | 1.51Å | |
| C03 | C05 | sing | 1.54Å | 1.52Å | |
| O11 | P10 | sing | 1.61Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C07 | O06 | sing | 1.44Å | 1.40Å | |
| P10 | O09 | sing | 1.61Å | 1.82Å | |
| P10 | O12 | sing | 1.61Å | 1.50Å | |
| C08 | O09 | sing | 1.43Å | 1.32Å | |
| C05 | O06 | sing | 1.44Å | 1.43Å | |
| C05 | N14 | sing | 1.47Å | 1.51Å | |
| N14 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| N14 | C20 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.77Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| O04 | H7 | sing | 0.97Å | 0.95Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| O12 | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| S19 | H15 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 110.8° | 110.5° |
| O01 | C02 | C07 | 110.1° | 110.5° |
| C02 | O01 | H4 | 109.5° | 114.0° |
| O01 | C02 | H5 | 111.4° | 110.4° |
| C03 | C02 | C07 | 106.4° | 104.1° |
| C02 | C03 | O04 | 113.3° | 110.5° |
| C02 | C03 | C05 | 103.2° | 104.0° |
| C03 | C02 | H5 | 108.7° | 110.5° |
| C02 | C03 | H6 | 110.3° | 110.5° |
| C02 | C07 | C08 | 113.6° | 110.4° |
| C02 | C07 | O06 | 106.9° | 104.8° |
| C07 | C02 | H5 | 109.3° | 110.6° |
| C02 | C07 | H9 | 108.8° | 110.4° |
| O04 | C03 | C05 | 105.2° | 110.5° |
| O04 | C03 | H6 | 113.2° | 110.6° |
| C03 | O04 | H7 | 109.5° | 114.0° |
| O13 | P10 | O11 | 115.9° | 109.5° |
| O13 | P10 | O09 | 104.3° | 109.5° |
| O13 | P10 | O12 | 116.2° | 109.5° |
| C03 | C05 | O06 | 108.2° | 104.8° |
| C03 | C05 | N14 | 117.2° | 110.4° |
| C05 | C03 | H6 | 111.0° | 110.5° |
| C03 | C05 | H8 | 110.0° | 110.4° |
| O11 | P10 | O09 | 101.3° | 109.5° |
| O11 | P10 | O12 | 115.3° | 109.5° |
| P10 | O11 | H12 | 109.5° | 114.0° |
| C08 | C07 | O06 | 108.8° | 110.4° |
| C07 | C08 | O09 | 109.2° | 109.5° |
| C08 | C07 | H9 | 108.2° | 110.3° |
| C07 | C08 | H10 | 109.6° | 109.5° |
| C07 | C08 | H11 | 109.5° | 109.5° |
| C07 | O06 | C05 | 111.9° | 105.3° |
| O06 | C07 | H9 | 110.5° | 110.5° |
| O09 | P10 | O12 | 100.3° | 109.4° |
| P10 | O09 | C08 | 120.3° | 123.0° |
| P10 | O12 | H13 | 109.5° | 114.0° |
| O09 | C08 | H10 | 109.5° | 109.4° |
| O09 | C08 | H11 | 109.5° | 109.5° |
| O06 | C05 | N14 | 99.2° | 110.3° |
| O06 | C05 | H8 | 111.4° | 110.4° |
| C05 | N14 | C15 | 121.6° | 119.1° |
| C05 | N14 | C20 | 119.3° | 119.1° |
| N14 | C05 | H8 | 110.3° | 110.4° |
| C15 | N14 | C20 | 119.1° | 121.8° |
| N14 | C15 | C16 | 120.2° | 120.9° |
| N14 | C15 | H1 | 119.9° | 119.5° |
| N14 | C20 | C18 | 122.2° | 120.6° |
| N14 | C20 | H3 | 118.9° | 119.7° |
| C15 | C16 | C17 | 120.8° | 119.3° |
| C16 | C15 | H1 | 119.9° | 119.6° |
| C15 | C16 | H14 | 119.6° | 120.3° |
| C20 | C18 | C17 | 118.1° | 119.0° |
| C20 | C18 | S19 | 119.0° | 120.5° |
| C18 | C20 | H3 | 118.9° | 119.6° |
| C16 | C17 | C18 | 119.6° | 118.3° |
| C16 | C17 | H2 | 120.2° | 120.9° |
| C17 | C16 | H14 | 119.6° | 120.4° |
| C17 | C18 | S19 | 122.9° | 120.5° |
| C18 | C17 | H2 | 120.2° | 120.8° |
| C18 | S19 | H15 | 102.0° | 103.0° |
| H10 | C08 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C07 | 119.7° | 118.7° |
| O01 | C02 | C03 | H5 | 122.7° | 122.5° |
| O01 | C02 | C07 | H5 | 122.7° | 122.6° |
| O01 | C02 | C03 | O04 | 7.0° | 0.0° |
| O01 | C02 | C03 | C05 | 120.3° | 118.7° |
| O01 | C02 | C07 | C08 | 108.5° | 98.5° |
| O01 | C02 | C07 | O06 | 131.4° | 142.7° |
| O01 | C02 | C03 | H6 | 121.1° | 122.7° |
| O01 | C02 | C07 | H9 | 12.1° | 23.7° |
| C03 | C02 | C07 | H5 | 117.2° | 118.7° |
| C02 | C03 | O04 | C05 | 112.0° | 114.6° |
| C02 | C03 | O04 | H6 | 126.6° | 122.7° |
| C02 | C03 | C05 | H6 | 118.2° | 118.6° |
| C03 | C02 | C07 | C08 | 131.3° | 142.8° |
| C03 | C02 | C07 | O06 | 11.3° | 24.0° |
| C02 | C03 | C05 | O06 | 10.2° | 24.0° |
| C02 | C03 | C05 | N14 | 121.1° | 142.8° |
| C03 | C02 | O01 | H4 | 180.0° | 61.4° |
| C02 | C03 | O04 | H7 | 180.0° | 61.5° |
| C02 | C03 | C05 | H8 | 111.8° | 94.8° |
| C03 | C02 | C07 | H9 | 108.1° | 95.0° |
| C07 | C02 | C03 | O04 | 112.6° | 118.6° |
| C07 | C02 | C03 | C05 | 0.6° | 0.0° |
| C02 | C07 | C08 | O06 | 119.0° | 115.4° |
| C02 | C07 | C08 | H9 | 121.0° | 122.3° |
| C02 | C07 | O06 | H9 | 118.3° | 118.8° |
| C02 | C07 | C08 | O09 | 76.8° | 175.0° |
| C02 | C07 | O06 | C05 | 18.8° | 40.5° |
| C07 | C02 | O01 | H4 | 62.6° | 176.1° |
| C07 | C02 | C03 | H6 | 119.3° | 118.6° |
| C02 | C07 | C08 | H10 | 163.3° | 55.1° |
| C02 | C07 | C08 | H11 | 43.2° | 65.0° |
| O04 | C03 | C05 | H6 | 122.8° | 122.7° |
| O04 | C03 | C05 | O06 | 129.2° | 142.7° |
| O04 | C03 | C05 | N14 | 119.9° | 98.6° |
| O04 | C03 | C02 | H5 | 129.7° | 122.6° |
| O04 | C03 | C05 | H8 | 7.2° | 23.8° |
| O13 | P10 | O11 | O09 | 112.2° | 120.0° |
| O13 | P10 | O11 | O12 | 140.6° | 120.0° |
| O13 | P10 | O09 | O12 | 120.7° | 120.0° |
| O13 | P10 | O09 | C08 | 104.3° | 55.0° |
| O13 | P10 | O11 | H12 | 0.0° | 180.0° |
| O13 | P10 | O12 | H13 | 0.0° | 60.0° |
| C03 | C05 | O06 | C07 | 18.7° | 40.6° |
| C03 | C05 | O06 | N14 | 122.7° | 118.8° |
| C03 | C05 | O06 | H8 | 121.1° | 118.9° |
| C03 | C05 | N14 | H8 | 126.9° | 122.3° |
| C03 | C05 | N14 | C15 | 84.0° | 80.0° |
| C03 | C05 | N14 | C20 | 95.6° | 100.0° |
| C05 | C03 | C02 | H5 | 117.0° | 118.8° |
| C05 | C03 | O04 | H7 | 68.0° | 176.1° |
| O11 | P10 | O09 | O12 | 118.6° | 120.0° |
| O11 | P10 | O09 | C08 | 16.4° | 65.0° |
| O11 | P10 | O12 | H13 | 140.5° | 60.0° |
| C08 | C07 | O06 | H9 | 118.6° | 122.3° |
| C07 | C08 | O09 | P10 | 143.9° | 180.0° |
| C07 | C08 | O09 | H10 | 120.0° | 120.0° |
| C07 | C08 | O09 | H11 | 119.9° | 120.0° |
| C08 | C07 | O06 | C05 | 141.9° | 159.4° |
| C08 | C07 | C02 | H5 | 14.1° | 24.1° |
| C07 | C08 | H10 | H11 | 120.1° | 120.0° |
| O06 | C07 | C08 | O09 | 42.2° | 69.6° |
| C07 | O06 | C05 | N14 | 141.4° | 159.4° |
| O06 | C07 | C02 | H5 | 105.9° | 94.8° |
| C07 | O06 | C05 | H8 | 102.4° | 78.3° |
| O06 | C07 | C08 | H10 | 77.7° | 170.4° |
| O06 | C07 | C08 | H11 | 162.2° | 50.4° |
| P10 | O09 | C08 | H10 | 96.1° | 60.0° |
| P10 | O09 | C08 | H11 | 24.0° | 60.0° |
| O09 | P10 | O11 | H12 | 112.2° | 60.0° |
| O09 | P10 | O12 | H13 | 111.7° | 180.0° |
| O12 | P10 | O09 | C08 | 135.0° | 175.0° |
| O12 | P10 | O11 | H12 | 140.6° | 60.0° |
| O09 | C08 | C07 | H9 | 162.3° | 52.8° |
| O09 | C08 | H10 | H11 | 120.1° | 120.0° |
| O06 | C05 | N14 | H8 | 117.0° | 122.3° |
| O06 | C05 | N14 | C15 | 32.1° | 35.4° |
| O06 | C05 | N14 | C20 | 148.4° | 144.7° |
| O06 | C05 | C03 | H6 | 108.0° | 94.6° |
| C05 | O06 | C07 | H9 | 99.5° | 78.3° |
| C05 | N14 | C15 | C20 | 179.6° | 179.9° |
| C05 | N14 | C15 | C16 | 179.9° | 180.0° |
| C05 | N14 | C20 | C18 | 179.7° | 179.4° |
| C05 | N14 | C15 | H1 | 0.1° | 0.3° |
| C05 | N14 | C20 | H3 | 0.3° | 0.2° |
| N14 | C05 | C03 | H6 | 2.9° | 24.2° |
| N14 | C15 | C16 | H1 | 180.0° | 179.7° |
| C15 | N14 | C20 | C18 | 0.7° | 0.5° |
| N14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | N14 | C20 | H3 | 179.3° | 179.7° |
| C15 | N14 | C05 | H8 | 149.1° | 157.7° |
| N14 | C15 | C16 | H14 | 179.8° | 179.7° |
| C20 | N14 | C15 | C16 | 0.5° | 0.0° |
| N14 | C20 | C18 | H3 | 180.0° | 179.2° |
| N14 | C20 | C18 | C17 | 0.6° | 0.8° |
| N14 | C20 | C18 | S19 | 179.7° | 179.2° |
| C20 | N14 | C15 | H1 | 179.5° | 179.7° |
| C20 | N14 | C05 | H8 | 31.4° | 22.4° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 180.0° |
| C20 | C18 | C17 | C16 | 0.2° | 0.5° |
| C20 | C18 | C17 | S19 | 179.7° | 180.0° |
| C20 | C18 | C17 | H2 | 179.8° | 179.5° |
| C20 | C18 | S19 | H15 | 180.0° | 90.0° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | S19 | 179.9° | 179.5° |
| C17 | C16 | C15 | H1 | 179.9° | 180.0° |
| C17 | C18 | C20 | H3 | 179.4° | 180.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C17 | C18 | S19 | H15 | 0.3° | 90.0° |
| S19 | C18 | C17 | H2 | 0.1° | 0.5° |
| S19 | C18 | C20 | H3 | 0.3° | 0.0° |
| H1 | C15 | C16 | H14 | 0.1° | 0.0° |
| H2 | C17 | C16 | H14 | 0.0° | 0.0° |
| H4 | O01 | C02 | H5 | 58.9° | 61.3° |
| H5 | C02 | C03 | H6 | 1.6° | 0.1° |
| H5 | C02 | C07 | H9 | 134.7° | 146.3° |
| H6 | C03 | O04 | H7 | 53.4° | 61.2° |
| H6 | C03 | C05 | H8 | 130.0° | 146.5° |
| H9 | C07 | C08 | H10 | 42.3° | 67.2° |
| H9 | C07 | C08 | H11 | 77.8° | 172.8° |






