R1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | CE | sing | 1.81Å | 1.76Å | |
| CE | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.31Å | 1.34Å | |
| C9 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.48Å | 1.45Å | |
| C10 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| N1 | C5 | sing | 1.48Å | 1.46Å | |
| N1 | O1 | sing | 1.46Å | 1.28Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| CE | H17 | sing | 1.09Å | 1.10Å | |
| CE | H18 | sing | 1.09Å | 1.10Å | |
| SD | S1 | sing | 2.05Å | 73.02Å | |
| S1 | C11 | sing | 1.81Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| S1 | O3 | doub | 1.42Å | 0.00Å | |
| C11 | H19 | sing | 1.09Å | 0.00Å | |
| C11 | H20 | sing | 1.09Å | 0.00Å | |
| C11 | H21 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SD | CE | C3 | 119.1° | 109.5° |
| SD | CE | H17 | 107.0° | 109.5° |
| SD | CE | H18 | 107.0° | 109.5° |
| CE | SD | S1 | 103.2° | 103.0° |
| CE | C3 | C2 | 128.6° | 125.3° |
| CE | C3 | C4 | 121.5° | 125.3° |
| C3 | CE | H17 | 107.0° | 109.4° |
| C3 | CE | H18 | 107.0° | 109.4° |
| C2 | C3 | C4 | 109.9° | 109.4° |
| C3 | C2 | C9 | 111.1° | 110.3° |
| C3 | C2 | C8 | 114.1° | 110.3° |
| C3 | C2 | N1 | 102.4° | 105.4° |
| C3 | C4 | C10 | 124.0° | 125.3° |
| C3 | C4 | C5 | 111.7° | 109.4° |
| C9 | C2 | C8 | 109.5° | 110.2° |
| C9 | C2 | N1 | 109.8° | 110.3° |
| C2 | C9 | H5 | 109.5° | 109.4° |
| C2 | C9 | H6 | 109.5° | 109.5° |
| C2 | C9 | H7 | 109.5° | 109.5° |
| C8 | C2 | N1 | 109.6° | 110.3° |
| C2 | C8 | H2 | 109.5° | 109.5° |
| C2 | C8 | H3 | 109.5° | 109.5° |
| C2 | C8 | H4 | 109.5° | 109.5° |
| C2 | N1 | C5 | 113.3° | 102.8° |
| C2 | N1 | O1 | 123.5° | 111.0° |
| C10 | C4 | C5 | 124.3° | 125.3° |
| C4 | C10 | H14 | 109.5° | 109.4° |
| C4 | C10 | H15 | 109.4° | 109.5° |
| C4 | C10 | H16 | 109.5° | 109.5° |
| C4 | C5 | N1 | 101.4° | 105.4° |
| C4 | C5 | C7 | 110.3° | 110.3° |
| C4 | C5 | C6 | 111.3° | 110.3° |
| C5 | N1 | O1 | 123.3° | 111.0° |
| N1 | C5 | C7 | 111.6° | 110.3° |
| N1 | C5 | C6 | 111.2° | 110.2° |
| C7 | C5 | C6 | 110.7° | 110.2° |
| C5 | C7 | H8 | 109.5° | 109.5° |
| C5 | C7 | H9 | 109.5° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C5 | C6 | H13 | 109.4° | 109.5° |
| H2 | C8 | H3 | 109.4° | 109.5° |
| H2 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H17 | CE | H18 | 109.5° | 109.5° |
| SD | S1 | C11 | 90.0° | 104.5° |
| SD | S1 | O2 | 90.0° | 104.3° |
| SD | S1 | O3 | 90.0° | 104.3° |
| C11 | S1 | O2 | 90.0° | 110.5° |
| C11 | S1 | O3 | 90.0° | 110.6° |
| S1 | C11 | H19 | 90.0° | 109.5° |
| S1 | C11 | H20 | 90.0° | 109.5° |
| S1 | C11 | H21 | 90.0° | 109.4° |
| O2 | S1 | O3 | 90.0° | 121.0° |
| H19 | C11 | H20 | 90.0° | 109.5° |
| H19 | C11 | H21 | 90.0° | 109.4° |
| H20 | C11 | H21 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SD | CE | C3 | H17 | 121.3° | 120.0° |
| SD | CE | C3 | H18 | 121.4° | 120.1° |
| SD | CE | C3 | C2 | 46.7° | 71.4° |
| SD | CE | C3 | C4 | 134.5° | 108.6° |
| SD | CE | H17 | H18 | 115.7° | 120.1° |
| CE | SD | S1 | C11 | 90.0° | 72.7° |
| CE | SD | S1 | O2 | 90.0° | 171.3° |
| CE | SD | S1 | O3 | 90.0° | 43.4° |
| CE | C3 | C2 | C4 | 179.0° | 180.0° |
| CE | C3 | C2 | C9 | 50.4° | 44.0° |
| CE | C3 | C2 | C8 | 74.0° | 78.0° |
| CE | C3 | C2 | N1 | 167.6° | 163.0° |
| CE | C3 | C4 | C10 | 12.2° | 0.0° |
| CE | C3 | C4 | C5 | 167.9° | 180.0° |
| C3 | CE | H17 | H18 | 115.7° | 119.9° |
| C3 | CE | SD | S1 | 169.4° | 74.7° |
| C3 | C2 | C9 | C8 | 127.0° | 122.0° |
| C3 | C2 | C9 | N1 | 112.6° | 116.0° |
| C3 | C2 | C8 | N1 | 114.1° | 116.0° |
| C2 | C3 | C4 | C10 | 168.8° | 180.0° |
| C2 | C3 | C4 | C5 | 11.1° | 0.0° |
| C3 | C2 | N1 | C5 | 7.6° | 26.2° |
| C3 | C2 | N1 | O1 | 172.7° | 144.9° |
| C3 | C2 | C8 | H2 | 180.0° | 170.5° |
| C3 | C2 | C8 | H3 | 60.0° | 69.5° |
| C3 | C2 | C8 | H4 | 60.0° | 50.5° |
| C3 | C2 | C9 | H5 | 180.0° | 57.4° |
| C3 | C2 | C9 | H6 | 60.0° | 62.5° |
| C3 | C2 | C9 | H7 | 60.0° | 177.4° |
| C2 | C3 | CE | H17 | 168.0° | 168.6° |
| C2 | C3 | CE | H18 | 74.7° | 48.6° |
| C4 | C3 | C2 | C9 | 128.5° | 136.0° |
| C4 | C3 | C2 | C8 | 107.0° | 102.0° |
| C4 | C3 | C2 | N1 | 11.3° | 17.0° |
| C3 | C4 | C10 | C5 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 6.0° | 17.0° |
| C3 | C4 | C5 | C7 | 112.4° | 136.0° |
| C3 | C4 | C5 | C6 | 124.4° | 102.0° |
| C3 | C4 | C10 | H14 | 180.0° | 90.0° |
| C3 | C4 | C10 | H15 | 60.0° | 30.0° |
| C3 | C4 | C10 | H16 | 60.0° | 150.0° |
| C4 | C3 | CE | H17 | 13.1° | 11.4° |
| C4 | C3 | CE | H18 | 104.1° | 131.4° |
| C9 | C2 | C8 | N1 | 120.6° | 122.0° |
| C9 | C2 | N1 | C5 | 125.7° | 145.2° |
| C9 | C2 | N1 | O1 | 54.6° | 96.0° |
| C9 | C2 | C8 | H2 | 54.7° | 67.4° |
| C9 | C2 | C8 | H3 | 65.3° | 52.6° |
| C9 | C2 | C8 | H4 | 174.7° | 172.6° |
| C2 | C9 | H5 | H6 | 120.0° | 120.0° |
| C2 | C9 | H5 | H7 | 120.0° | 120.0° |
| C2 | C9 | H6 | H7 | 120.0° | 120.0° |
| C8 | C2 | N1 | C5 | 113.9° | 92.8° |
| C8 | C2 | N1 | O1 | 65.8° | 25.9° |
| C2 | C8 | H2 | H3 | 120.0° | 120.0° |
| C2 | C8 | H2 | H4 | 120.0° | 120.0° |
| C2 | C8 | H3 | H4 | 120.0° | 120.0° |
| C8 | C2 | C9 | H5 | 53.0° | 179.5° |
| C8 | C2 | C9 | H6 | 173.0° | 59.5° |
| C8 | C2 | C9 | H7 | 67.0° | 60.5° |
| C2 | N1 | C5 | C4 | 1.7° | 26.2° |
| C2 | N1 | C5 | O1 | 179.7° | 118.7° |
| C2 | N1 | C5 | C7 | 119.1° | 145.2° |
| C2 | N1 | C5 | C6 | 116.7° | 92.9° |
| N1 | C2 | C8 | H2 | 65.9° | 54.5° |
| N1 | C2 | C8 | H3 | 174.1° | 174.6° |
| N1 | C2 | C8 | H4 | 54.1° | 65.4° |
| N1 | C2 | C9 | H5 | 67.4° | 58.6° |
| N1 | C2 | C9 | H6 | 52.6° | 178.5° |
| N1 | C2 | C9 | H7 | 172.6° | 61.5° |
| C10 | C4 | C5 | N1 | 173.9° | 163.0° |
| C10 | C4 | C5 | C7 | 67.7° | 44.0° |
| C10 | C4 | C5 | C6 | 55.6° | 78.0° |
| C4 | C10 | H14 | H15 | 120.0° | 120.0° |
| C4 | C10 | H14 | H16 | 120.0° | 120.0° |
| C4 | C10 | H15 | H16 | 119.9° | 120.0° |
| C4 | C5 | N1 | C7 | 117.4° | 119.0° |
| C4 | C5 | N1 | C6 | 118.4° | 119.0° |
| C4 | C5 | N1 | O1 | 178.6° | 144.9° |
| C4 | C5 | C7 | C6 | 123.6° | 122.1° |
| C4 | C5 | C7 | H8 | 180.0° | 177.4° |
| C4 | C5 | C7 | H9 | 60.0° | 62.6° |
| C4 | C5 | C7 | H10 | 60.0° | 57.5° |
| C4 | C5 | C6 | H11 | 180.0° | 49.8° |
| C4 | C5 | C6 | H12 | 60.0° | 70.2° |
| C4 | C5 | C6 | H13 | 60.0° | 169.8° |
| C5 | C4 | C10 | H14 | 0.1° | 90.0° |
| C5 | C4 | C10 | H15 | 119.9° | 150.0° |
| C5 | C4 | C10 | H16 | 120.1° | 29.9° |
| N1 | C5 | C7 | C6 | 124.5° | 122.0° |
| N1 | C5 | C7 | H8 | 68.1° | 61.4° |
| N1 | C5 | C7 | H9 | 172.0° | 178.6° |
| N1 | C5 | C7 | H10 | 52.0° | 58.5° |
| N1 | C5 | C6 | H11 | 67.7° | 66.2° |
| N1 | C5 | C6 | H12 | 52.3° | 173.8° |
| N1 | C5 | C6 | H13 | 172.3° | 53.9° |
| O1 | N1 | C5 | C7 | 61.2° | 96.1° |
| O1 | N1 | C5 | C6 | 63.0° | 25.9° |
| C5 | C7 | H8 | H9 | 120.0° | 120.0° |
| C5 | C7 | H8 | H10 | 120.0° | 120.0° |
| C5 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | C5 | C6 | H11 | 57.0° | 171.8° |
| C7 | C5 | C6 | H12 | 177.0° | 51.9° |
| C7 | C5 | C6 | H13 | 63.0° | 68.1° |
| C6 | C5 | C7 | H8 | 56.4° | 60.5° |
| C6 | C5 | C7 | H9 | 63.6° | 59.5° |
| C6 | C5 | C7 | H10 | 176.4° | 179.5° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H13 | 120.0° | 120.0° |
| C5 | C6 | H12 | H13 | 120.0° | 120.0° |
| H2 | C8 | H3 | H4 | 120.0° | 120.0° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H8 | C7 | H9 | H10 | 120.0° | 119.9° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| H17 | CE | SD | S1 | 48.0° | 45.2° |
| H18 | CE | SD | S1 | 69.2° | 165.3° |
| SD | S1 | C11 | O2 | 90.0° | 111.6° |
| SD | S1 | C11 | O3 | 90.0° | 111.6° |
| SD | S1 | O2 | O3 | 90.0° | 116.7° |
| SD | S1 | C11 | H19 | 90.0° | 59.9° |
| SD | S1 | C11 | H20 | 90.0° | 180.0° |
| SD | S1 | C11 | H21 | 90.0° | 60.0° |
| C11 | S1 | O2 | O3 | 90.0° | 131.5° |
| S1 | C11 | H19 | H20 | 90.0° | 120.0° |
| S1 | C11 | H19 | H21 | 90.0° | 119.9° |
| S1 | C11 | H20 | H21 | 90.0° | 120.0° |
| O2 | S1 | C11 | H19 | 90.0° | 51.7° |
| O2 | S1 | C11 | H20 | 90.0° | 68.4° |
| O2 | S1 | C11 | H21 | 90.0° | 171.6° |
| O3 | S1 | C11 | H19 | 90.0° | 171.6° |
| O3 | S1 | C11 | H20 | 90.0° | 68.4° |
| O3 | S1 | C11 | H21 | 90.0° | 51.6° |
| H19 | C11 | H20 | H21 | 90.0° | 120.0° |
