A1BVW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S11 | doub | 1.42Å | 1.42Å | |
| O12 | S11 | doub | 1.42Å | 1.43Å | |
| S11 | C10 | sing | 1.83Å | 1.74Å | |
| S11 | C14 | sing | 1.83Å | 1.76Å | |
| C10 | C09 | sing | 1.55Å | 1.54Å | |
| C14 | C08 | sing | 1.54Å | 1.57Å | |
| C07 | N06 | sing | 1.46Å | 1.47Å | |
| C09 | C08 | sing | 1.54Å | 1.64Å | |
| C08 | N06 | sing | 1.46Å | 1.55Å | |
| N06 | C04 | sing | 1.35Å | 1.44Å | |
| C01 | N02 | sing | 1.47Å | 1.48Å | |
| C04 | N02 | sing | 1.35Å | 1.48Å | |
| C04 | O05 | doub | 1.22Å | 1.22Å | |
| N02 | C03 | sing | 1.46Å | 1.47Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S11 | O12 | 116.8° | 120.0° |
| O13 | S11 | C10 | 111.2° | 109.3° |
| O13 | S11 | C14 | 111.7° | 109.3° |
| O12 | S11 | C10 | 110.3° | 109.4° |
| O12 | S11 | C14 | 110.3° | 109.4° |
| C10 | S11 | C14 | 94.4° | 97.0° |
| S11 | C10 | C09 | 105.5° | 102.6° |
| S11 | C10 | H1 | 110.4° | 110.8° |
| S11 | C10 | H2 | 110.4° | 111.0° |
| S11 | C14 | C08 | 111.2° | 105.1° |
| S11 | C14 | H15 | 109.0° | 110.3° |
| S11 | C14 | H16 | 109.1° | 110.3° |
| C10 | C09 | C08 | 106.9° | 106.6° |
| C09 | C10 | H1 | 110.5° | 110.8° |
| C09 | C10 | H2 | 110.5° | 110.8° |
| C10 | C09 | H13 | 110.1° | 110.1° |
| C10 | C09 | H14 | 110.1° | 110.0° |
| C14 | C08 | C09 | 104.3° | 108.7° |
| C14 | C08 | N06 | 111.9° | 109.6° |
| C14 | C08 | H12 | 108.4° | 109.5° |
| C08 | C14 | H15 | 109.1° | 110.3° |
| C08 | C14 | H16 | 109.0° | 110.3° |
| C07 | N06 | C08 | 116.7° | 120.0° |
| C07 | N06 | C04 | 125.0° | 120.0° |
| N06 | C07 | H9 | 109.5° | 109.5° |
| N06 | C07 | H10 | 109.5° | 109.5° |
| N06 | C07 | H11 | 109.5° | 109.5° |
| C09 | C08 | N06 | 115.8° | 109.6° |
| C09 | C08 | H12 | 107.6° | 109.7° |
| C08 | C09 | H13 | 110.1° | 110.1° |
| C08 | C09 | H14 | 110.1° | 110.0° |
| C08 | N06 | C04 | 118.3° | 120.0° |
| N06 | C08 | H12 | 108.6° | 109.7° |
| N06 | C04 | N02 | 121.6° | 120.0° |
| N06 | C04 | O05 | 119.0° | 120.0° |
| C01 | N02 | C04 | 125.8° | 120.0° |
| C01 | N02 | C03 | 114.5° | 120.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.4° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C04 | O05 | 119.4° | 120.1° |
| C04 | N02 | C03 | 119.7° | 120.0° |
| N02 | C03 | H6 | 109.5° | 109.4° |
| N02 | C03 | H7 | 109.5° | 109.5° |
| N02 | C03 | H8 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 110.7° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H11 | 109.4° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.4° |
| H13 | C09 | H14 | 109.5° | 110.0° |
| H15 | C14 | H16 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S11 | O12 | C10 | 128.2° | 127.4° |
| O13 | S11 | O12 | C14 | 128.9° | 127.4° |
| O13 | S11 | C10 | C14 | 115.3° | 113.4° |
| O13 | S11 | C10 | C09 | 76.6° | 90.2° |
| O13 | S11 | C14 | C08 | 91.8° | 115.5° |
| O13 | S11 | C10 | H1 | 42.7° | 151.5° |
| O13 | S11 | C10 | H2 | 164.0° | 28.2° |
| O13 | S11 | C14 | H15 | 147.9° | 3.4° |
| O13 | S11 | C14 | H16 | 28.4° | 125.6° |
| O12 | S11 | C10 | C14 | 113.5° | 113.4° |
| O12 | S11 | C10 | C09 | 152.2° | 136.6° |
| O12 | S11 | C14 | C08 | 136.5° | 111.3° |
| O12 | S11 | C10 | H1 | 88.5° | 18.3° |
| O12 | S11 | C10 | H2 | 32.8° | 105.0° |
| O12 | S11 | C14 | H15 | 16.3° | 129.8° |
| O12 | S11 | C14 | H16 | 103.2° | 7.6° |
| S11 | C10 | C09 | H1 | 119.3° | 118.3° |
| S11 | C10 | C09 | H2 | 119.3° | 118.5° |
| C10 | S11 | C14 | C08 | 23.1° | 2.1° |
| S11 | C10 | C09 | C08 | 42.7° | 42.5° |
| S11 | C10 | H1 | H2 | 121.8° | 123.5° |
| S11 | C10 | C09 | H13 | 76.9° | 76.9° |
| S11 | C10 | C09 | H14 | 162.3° | 161.7° |
| C10 | S11 | C14 | H15 | 97.2° | 116.7° |
| C10 | S11 | C14 | H16 | 143.3° | 121.1° |
| C14 | S11 | C10 | C09 | 38.7° | 23.2° |
| S11 | C14 | C08 | H15 | 120.3° | 118.9° |
| S11 | C14 | C08 | H16 | 120.3° | 118.9° |
| S11 | C14 | C08 | C09 | 0.8° | 27.9° |
| S11 | C14 | C08 | N06 | 125.0° | 147.7° |
| C14 | S11 | C10 | H1 | 158.0° | 95.1° |
| C14 | S11 | C10 | H2 | 80.7° | 141.5° |
| S11 | C14 | C08 | H12 | 115.2° | 91.8° |
| S11 | C14 | H15 | H16 | 119.2° | 122.1° |
| C10 | C09 | C08 | C14 | 26.1° | 47.2° |
| C10 | C09 | C08 | H13 | 119.6° | 119.4° |
| C10 | C09 | C08 | H14 | 119.6° | 119.3° |
| C10 | C09 | C08 | N06 | 149.4° | 167.0° |
| C09 | C10 | H1 | H2 | 121.9° | 123.3° |
| C10 | C09 | C08 | H12 | 88.9° | 72.5° |
| C10 | C09 | H13 | H14 | 121.2° | 121.4° |
| C14 | C08 | N06 | C07 | 27.8° | 66.0° |
| C14 | C08 | C09 | N06 | 123.4° | 119.8° |
| C14 | C08 | C09 | H12 | 115.0° | 119.7° |
| C14 | C08 | N06 | H12 | 119.7° | 120.3° |
| C14 | C08 | N06 | C04 | 151.5° | 114.0° |
| C14 | C08 | C09 | H13 | 93.6° | 72.1° |
| C14 | C08 | C09 | H14 | 145.6° | 166.5° |
| C08 | C14 | H15 | H16 | 119.2° | 122.2° |
| C07 | N06 | C08 | C09 | 91.5° | 53.2° |
| C07 | N06 | C08 | C04 | 179.2° | 180.0° |
| C07 | N06 | C04 | N02 | 0.4° | 162.9° |
| C07 | N06 | C04 | O05 | 179.7° | 17.1° |
| N06 | C07 | H9 | H10 | 120.0° | 120.1° |
| N06 | C07 | H9 | H11 | 120.0° | 120.0° |
| N06 | C07 | H10 | H11 | 120.0° | 120.0° |
| C07 | N06 | C08 | H12 | 147.4° | 173.7° |
| C09 | C08 | N06 | H12 | 121.1° | 120.5° |
| C09 | C08 | N06 | C04 | 89.3° | 126.8° |
| C08 | C09 | C10 | H1 | 162.1° | 75.8° |
| C08 | C09 | C10 | H2 | 76.6° | 160.9° |
| C08 | C09 | H13 | H14 | 121.2° | 121.3° |
| C09 | C08 | C14 | H15 | 119.5° | 90.9° |
| C09 | C08 | C14 | H16 | 121.1° | 146.8° |
| C08 | N06 | C04 | N02 | 179.6° | 17.1° |
| C08 | N06 | C04 | O05 | 1.1° | 163.0° |
| C08 | N06 | C07 | H9 | 180.0° | 95.1° |
| C08 | N06 | C07 | H10 | 60.0° | 24.9° |
| C08 | N06 | C07 | H11 | 60.0° | 144.9° |
| N06 | C08 | C09 | H13 | 29.8° | 47.7° |
| N06 | C08 | C09 | H14 | 91.0° | 73.7° |
| N06 | C08 | C14 | H15 | 114.7° | 28.9° |
| N06 | C08 | C14 | H16 | 4.8° | 93.4° |
| N06 | C04 | N02 | C01 | 1.6° | 165.2° |
| N06 | C04 | N02 | O05 | 179.3° | 180.0° |
| N06 | C04 | N02 | C03 | 180.0° | 14.8° |
| C04 | N06 | C07 | H9 | 0.8° | 84.9° |
| C04 | N06 | C07 | H10 | 119.2° | 155.1° |
| C04 | N06 | C07 | H11 | 120.8° | 35.1° |
| C04 | N06 | C08 | H12 | 31.8° | 6.3° |
| C01 | N02 | C04 | C03 | 178.3° | 180.0° |
| C01 | N02 | C04 | O05 | 179.1° | 14.8° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | N02 | C03 | H6 | 180.0° | 84.5° |
| C01 | N02 | C03 | H7 | 60.0° | 155.5° |
| C01 | N02 | C03 | H8 | 60.0° | 35.5° |
| C04 | N02 | C01 | H3 | 180.0° | 180.0° |
| C04 | N02 | C01 | H4 | 60.0° | 60.0° |
| C04 | N02 | C01 | H5 | 60.0° | 60.0° |
| C04 | N02 | C03 | H6 | 1.5° | 95.5° |
| C04 | N02 | C03 | H7 | 118.5° | 24.5° |
| C04 | N02 | C03 | H8 | 121.5° | 144.5° |
| O05 | C04 | N02 | C03 | 0.8° | 165.1° |
| C03 | N02 | C01 | H3 | 1.6° | 0.1° |
| C03 | N02 | C01 | H4 | 118.4° | 120.0° |
| C03 | N02 | C01 | H5 | 121.6° | 120.1° |
| N02 | C03 | H6 | H7 | 120.0° | 120.0° |
| N02 | C03 | H6 | H8 | 120.0° | 120.0° |
| N02 | C03 | H7 | H8 | 120.0° | 120.0° |
| H1 | C10 | C09 | H13 | 42.4° | 164.9° |
| H1 | C10 | C09 | H14 | 78.4° | 43.4° |
| H2 | C10 | C09 | H13 | 163.8° | 41.6° |
| H2 | C10 | C09 | H14 | 43.0° | 79.8° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C03 | H7 | H8 | 120.0° | 120.0° |
| H9 | C07 | H10 | H11 | 119.9° | 119.9° |
| H12 | C08 | C09 | H13 | 151.4° | 168.2° |
| H12 | C08 | C09 | H14 | 30.6° | 46.8° |
| H12 | C08 | C14 | H15 | 5.1° | 149.3° |
| H12 | C08 | C14 | H16 | 124.5° | 27.0° |






