D9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | C02 | sing | 1.51Å | 1.52Å | |
| O14 | C12 | doub | 1.21Å | 1.26Å | |
| C12 | O13 | sing | 1.34Å | 1.26Å | |
| O09 | C07 | doub | 1.21Å | 1.19Å | |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | N06 | sing | 1.35Å | 1.45Å | |
| C02 | S03 | sing | 1.71Å | 1.81Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| N06 | C05 | sing | 1.46Å | 1.45Å | |
| S03 | C04 | sing | 1.81Å | 1.82Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| N06 | H12 | sing | 0.97Å | 1.00Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 111.0° | 109.5° |
| C11 | C10 | C02 | 112.2° | 109.5° |
| C11 | C10 | H1 | 108.8° | 109.5° |
| C11 | C10 | H2 | 108.8° | 109.5° |
| C10 | C11 | H3 | 109.1° | 109.4° |
| C10 | C11 | H4 | 109.1° | 109.4° |
| C11 | C12 | O14 | 120.0° | 120.0° |
| C11 | C12 | O13 | 119.9° | 120.0° |
| C12 | C11 | H3 | 109.1° | 109.5° |
| C12 | C11 | H4 | 109.1° | 109.5° |
| C10 | C02 | S03 | 119.6° | 120.0° |
| C10 | C02 | O01 | 120.0° | 120.0° |
| C02 | C10 | H1 | 108.8° | 109.5° |
| C02 | C10 | H2 | 108.8° | 109.4° |
| O14 | C12 | O13 | 120.2° | 120.0° |
| C12 | O13 | H13 | 109.5° | 117.0° |
| O09 | C07 | C08 | 120.1° | 120.0° |
| O09 | C07 | N06 | 120.1° | 120.0° |
| C08 | C07 | N06 | 119.8° | 120.0° |
| C07 | C08 | H9 | 109.5° | 109.4° |
| C07 | C08 | H10 | 109.5° | 109.5° |
| C07 | C08 | H11 | 109.5° | 109.4° |
| C07 | N06 | C05 | 119.8° | 120.0° |
| C07 | N06 | H12 | 120.1° | 120.0° |
| S03 | C02 | O01 | 120.4° | 120.0° |
| C02 | S03 | C04 | 109.3° | 100.0° |
| N06 | C05 | C04 | 110.4° | 109.5° |
| N06 | C05 | H7 | 109.2° | 109.5° |
| N06 | C05 | H8 | 109.2° | 109.5° |
| C05 | N06 | H12 | 120.1° | 120.0° |
| S03 | C04 | C05 | 109.6° | 109.5° |
| S03 | C04 | H5 | 109.4° | 109.4° |
| S03 | C04 | H6 | 109.4° | 109.5° |
| C05 | C04 | H5 | 109.4° | 109.5° |
| C05 | C04 | H6 | 109.4° | 109.5° |
| C04 | C05 | H7 | 109.2° | 109.4° |
| C04 | C05 | H8 | 109.3° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H11 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H3 | 120.2° | 120.0° |
| C10 | C11 | C12 | H4 | 120.2° | 120.0° |
| C11 | C10 | C02 | H1 | 120.4° | 120.0° |
| C11 | C10 | C02 | H2 | 120.4° | 120.0° |
| C10 | C11 | C12 | O14 | 61.2° | 0.1° |
| C10 | C11 | C12 | O13 | 118.7° | 180.0° |
| C11 | C10 | C02 | S03 | 160.3° | 180.0° |
| C11 | C10 | C02 | O01 | 20.3° | 0.0° |
| C11 | C10 | H1 | H2 | 118.7° | 120.0° |
| C10 | C11 | H3 | H4 | 119.3° | 119.9° |
| C12 | C11 | C10 | C02 | 94.8° | 180.0° |
| C11 | C12 | O14 | O13 | 179.9° | 179.9° |
| C12 | C11 | C10 | H1 | 25.6° | 60.0° |
| C12 | C11 | C10 | H2 | 144.8° | 60.0° |
| C12 | C11 | H3 | H4 | 119.3° | 120.1° |
| C11 | C12 | O13 | H13 | 179.9° | 180.0° |
| C10 | C02 | S03 | O01 | 179.4° | 180.0° |
| C10 | C02 | S03 | C04 | 101.3° | 180.0° |
| C02 | C10 | H1 | H2 | 118.8° | 120.0° |
| C02 | C10 | C11 | H3 | 25.4° | 60.0° |
| C02 | C10 | C11 | H4 | 145.0° | 60.0° |
| O14 | C12 | C11 | H3 | 178.6° | 120.0° |
| O14 | C12 | C11 | H4 | 59.0° | 119.9° |
| O14 | C12 | O13 | H13 | 0.0° | 0.1° |
| O13 | C12 | C11 | H3 | 1.5° | 60.0° |
| O13 | C12 | C11 | H4 | 121.1° | 60.0° |
| O09 | C07 | C08 | N06 | 179.8° | 180.0° |
| O09 | C07 | N06 | C05 | 179.8° | 0.0° |
| O09 | C07 | C08 | H9 | 0.0° | 180.0° |
| O09 | C07 | C08 | H10 | 120.0° | 60.0° |
| O09 | C07 | C08 | H11 | 120.0° | 60.0° |
| O09 | C07 | N06 | H12 | 0.2° | 179.9° |
| C08 | C07 | N06 | C05 | 0.3° | 180.0° |
| C07 | C08 | H9 | H10 | 120.0° | 120.0° |
| C07 | C08 | H9 | H11 | 120.0° | 119.9° |
| C07 | C08 | H10 | H11 | 120.0° | 120.0° |
| C08 | C07 | N06 | H12 | 179.7° | 0.0° |
| C07 | N06 | C05 | H12 | 180.0° | 179.9° |
| C07 | N06 | C05 | C04 | 158.8° | 180.0° |
| C07 | N06 | C05 | H7 | 81.0° | 60.0° |
| C07 | N06 | C05 | H8 | 38.7° | 60.0° |
| N06 | C07 | C08 | H9 | 179.8° | 0.0° |
| N06 | C07 | C08 | H10 | 59.8° | 120.0° |
| N06 | C07 | C08 | H11 | 60.1° | 120.0° |
| C02 | S03 | C04 | C05 | 106.7° | 180.0° |
| S03 | C02 | C10 | H1 | 79.3° | 60.0° |
| S03 | C02 | C10 | H2 | 39.9° | 60.0° |
| C02 | S03 | C04 | H5 | 133.3° | 60.0° |
| C02 | S03 | C04 | H6 | 13.3° | 60.0° |
| O01 | C02 | S03 | C04 | 78.1° | 0.0° |
| O01 | C02 | C10 | H1 | 100.1° | 120.0° |
| O01 | C02 | C10 | H2 | 140.7° | 120.0° |
| N06 | C05 | C04 | S03 | 75.9° | 180.0° |
| N06 | C05 | C04 | H7 | 120.1° | 120.0° |
| N06 | C05 | C04 | H8 | 120.2° | 120.0° |
| N06 | C05 | C04 | H5 | 44.1° | 60.0° |
| N06 | C05 | C04 | H6 | 164.1° | 60.0° |
| N06 | C05 | H7 | H8 | 119.6° | 120.1° |
| S03 | C04 | C05 | H5 | 120.0° | 120.0° |
| S03 | C04 | C05 | H6 | 120.0° | 120.0° |
| S03 | C04 | H5 | H6 | 119.9° | 120.0° |
| S03 | C04 | C05 | H7 | 44.2° | 60.0° |
| S03 | C04 | C05 | H8 | 163.9° | 60.0° |
| C05 | C04 | H5 | H6 | 119.9° | 120.0° |
| C04 | C05 | H7 | H8 | 119.6° | 119.9° |
| C04 | C05 | N06 | H12 | 21.1° | 0.1° |
| H1 | C10 | C11 | H3 | 145.9° | 60.0° |
| H1 | C10 | C11 | H4 | 94.6° | 180.0° |
| H2 | C10 | C11 | H3 | 95.0° | 180.0° |
| H2 | C10 | C11 | H4 | 24.6° | 60.0° |
| H5 | C04 | C05 | H7 | 164.3° | 60.0° |
| H5 | C04 | C05 | H8 | 76.0° | 180.0° |
| H6 | C04 | C05 | H7 | 75.8° | 180.0° |
| H6 | C04 | C05 | H8 | 43.9° | 60.0° |
| H7 | C05 | N06 | H12 | 99.0° | 119.9° |
| H8 | C05 | N06 | H12 | 141.3° | 120.0° |
| H9 | C08 | H10 | H11 | 120.0° | 120.1° |
