RTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| O10 | S08 | doub | 1.42Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| O19 | C17 | doub | 1.21Å | 1.26Å | |
| S08 | C11 | sing | 1.76Å | 1.82Å | |
| S08 | N04 | sing | 1.66Å | 1.71Å | |
| S08 | O09 | doub | 1.42Å | 1.46Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C11 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N04 | C03 | sing | 1.46Å | 1.45Å | |
| C14 | C17 | sing | 1.48Å | 1.52Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.35Å | 1.26Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 112.0° | 109.5° |
| C07 | C06 | H12 | 108.8° | 109.5° |
| C07 | C06 | H13 | 108.9° | 109.5° |
| C06 | C07 | H14 | 109.5° | 109.5° |
| C06 | C07 | H15 | 109.5° | 109.5° |
| C06 | C07 | H16 | 109.5° | 109.5° |
| C06 | C05 | N04 | 110.3° | 109.4° |
| C06 | C05 | H10 | 109.3° | 109.4° |
| C06 | C05 | H11 | 109.2° | 109.5° |
| C05 | C06 | H12 | 108.8° | 109.5° |
| C05 | C06 | H13 | 108.8° | 109.5° |
| O10 | S08 | C11 | 111.1° | 106.4° |
| O10 | S08 | N04 | 111.4° | 106.4° |
| O10 | S08 | O09 | 101.3° | 123.2° |
| C13 | C12 | C11 | 119.9° | 120.2° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C12 | C13 | H1 | 120.1° | 120.1° |
| C13 | C12 | H17 | 120.1° | 119.9° |
| C12 | C11 | S08 | 119.7° | 119.8° |
| C12 | C11 | C16 | 120.2° | 120.3° |
| C11 | C12 | H17 | 120.0° | 119.9° |
| C13 | C14 | C17 | 119.9° | 120.2° |
| C13 | C14 | C15 | 120.3° | 119.7° |
| C14 | C13 | H1 | 120.1° | 120.0° |
| O19 | C17 | C14 | 119.9° | 120.0° |
| O19 | C17 | O18 | 120.2° | 120.0° |
| C11 | S08 | N04 | 110.3° | 107.2° |
| C11 | S08 | O09 | 111.3° | 106.4° |
| S08 | C11 | C16 | 120.0° | 119.9° |
| N04 | S08 | O09 | 111.2° | 106.5° |
| S08 | N04 | C05 | 119.7° | 120.0° |
| S08 | N04 | C03 | 120.1° | 120.0° |
| C05 | N04 | C03 | 120.2° | 120.0° |
| N04 | C05 | H10 | 109.2° | 109.5° |
| N04 | C05 | H11 | 109.3° | 109.5° |
| C11 | C16 | C15 | 119.8° | 120.2° |
| C11 | C16 | H18 | 120.1° | 119.9° |
| N04 | C03 | C02 | 110.4° | 109.5° |
| N04 | C03 | H8 | 109.2° | 109.5° |
| N04 | C03 | H9 | 109.3° | 109.5° |
| C17 | C14 | C15 | 119.8° | 120.1° |
| C14 | C17 | O18 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.9° | 119.8° |
| C14 | C15 | H2 | 120.0° | 120.1° |
| C17 | O18 | H19 | 109.5° | 116.9° |
| C03 | C02 | C01 | 112.1° | 109.5° |
| C03 | C02 | H6 | 108.8° | 109.4° |
| C03 | C02 | H7 | 108.8° | 109.5° |
| C02 | C03 | H8 | 109.3° | 109.4° |
| C02 | C03 | H9 | 109.2° | 109.5° |
| C16 | C15 | H2 | 120.0° | 120.1° |
| C15 | C16 | H18 | 120.1° | 119.9° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 108.8° | 109.4° |
| C01 | C02 | H7 | 108.8° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H6 | C02 | H7 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H14 | C07 | H16 | 109.4° | 109.4° |
| H15 | C07 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H12 | 120.4° | 120.0° |
| C07 | C06 | C05 | H13 | 120.4° | 120.0° |
| C07 | C06 | C05 | N04 | 174.4° | 180.0° |
| C07 | C06 | C05 | H10 | 54.3° | 60.0° |
| C07 | C06 | C05 | H11 | 65.5° | 60.0° |
| C07 | C06 | H12 | H13 | 118.9° | 120.0° |
| C06 | C07 | H14 | H15 | 120.0° | 120.0° |
| C06 | C07 | H14 | H16 | 120.0° | 119.9° |
| C06 | C07 | H15 | H16 | 120.0° | 120.0° |
| C06 | C05 | N04 | S08 | 64.3° | 95.0° |
| C06 | C05 | N04 | H10 | 120.1° | 120.0° |
| C06 | C05 | N04 | H11 | 120.1° | 120.0° |
| C06 | C05 | N04 | C03 | 115.1° | 85.1° |
| C06 | C05 | H10 | H11 | 119.6° | 120.0° |
| C05 | C06 | H12 | H13 | 118.8° | 120.0° |
| C05 | C06 | C07 | H14 | 180.0° | 60.1° |
| C05 | C06 | C07 | H15 | 60.0° | 60.0° |
| C05 | C06 | C07 | H16 | 60.0° | 180.0° |
| O10 | S08 | C11 | C12 | 5.8° | 157.2° |
| O10 | S08 | C11 | N04 | 124.0° | 113.5° |
| O10 | S08 | C11 | O09 | 112.0° | 132.9° |
| O10 | S08 | N04 | O09 | 112.2° | 133.0° |
| O10 | S08 | N04 | C05 | 87.6° | 156.4° |
| O10 | S08 | C11 | C16 | 174.1° | 23.6° |
| O10 | S08 | N04 | C03 | 91.8° | 23.5° |
| C13 | C12 | C11 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | S08 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 0.1° | 0.5° |
| C12 | C13 | C14 | C17 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | S08 | C16 | 179.9° | 179.2° |
| C12 | C11 | S08 | N04 | 118.2° | 89.3° |
| C12 | C11 | S08 | O09 | 117.9° | 24.3° |
| C12 | C11 | C16 | C15 | 0.1° | 0.8° |
| C11 | C12 | C13 | H1 | 180.0° | 179.8° |
| C12 | C11 | C16 | H18 | 179.9° | 179.9° |
| C13 | C14 | C17 | O19 | 19.5° | 0.0° |
| C13 | C14 | C17 | C15 | 179.9° | 180.0° |
| C13 | C14 | C17 | O18 | 160.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H17 | 180.0° | 180.0° |
| O19 | C17 | C14 | O18 | 180.0° | 179.9° |
| O19 | C17 | C14 | C15 | 160.5° | 180.0° |
| O19 | C17 | O18 | H19 | 0.0° | 0.0° |
| C11 | S08 | N04 | O09 | 124.0° | 113.6° |
| C11 | S08 | N04 | C05 | 36.3° | 90.1° |
| C11 | S08 | N04 | C03 | 144.3° | 90.0° |
| S08 | C11 | C16 | C15 | 180.0° | 180.0° |
| S08 | C11 | C12 | H17 | 0.0° | 0.2° |
| S08 | C11 | C16 | H18 | 0.0° | 0.8° |
| S08 | N04 | C05 | C03 | 179.4° | 179.9° |
| N04 | S08 | C11 | C16 | 61.9° | 90.0° |
| S08 | N04 | C03 | C02 | 82.8° | 95.0° |
| S08 | N04 | C03 | H8 | 157.1° | 145.0° |
| S08 | N04 | C03 | H9 | 37.4° | 25.1° |
| S08 | N04 | C05 | H10 | 55.8° | 145.0° |
| S08 | N04 | C05 | H11 | 175.6° | 24.9° |
| O09 | S08 | N04 | C05 | 160.3° | 23.5° |
| O09 | S08 | C11 | C16 | 62.1° | 156.5° |
| O09 | S08 | N04 | C03 | 20.3° | 156.4° |
| C05 | N04 | C03 | C02 | 97.8° | 84.9° |
| C05 | N04 | C03 | H8 | 22.3° | 35.1° |
| C05 | N04 | C03 | H9 | 142.0° | 155.0° |
| N04 | C05 | H10 | H11 | 119.6° | 120.0° |
| N04 | C05 | C06 | H12 | 65.3° | 60.0° |
| N04 | C05 | C06 | H13 | 54.0° | 60.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H18 | 180.0° | 179.2° |
| C11 | C16 | C15 | H2 | 179.9° | 179.4° |
| C16 | C11 | C12 | H17 | 179.9° | 179.5° |
| N04 | C03 | C02 | H8 | 120.1° | 120.0° |
| N04 | C03 | C02 | H9 | 120.2° | 120.1° |
| N04 | C03 | C02 | C01 | 179.1° | 180.0° |
| N04 | C03 | C02 | H6 | 58.7° | 60.0° |
| N04 | C03 | C02 | H7 | 60.6° | 59.9° |
| N04 | C03 | H8 | H9 | 119.6° | 120.0° |
| C03 | N04 | C05 | H10 | 124.8° | 34.9° |
| C03 | N04 | C05 | H11 | 5.0° | 155.0° |
| C17 | C14 | C15 | C16 | 180.0° | 180.0° |
| C17 | C14 | C13 | H1 | 0.0° | 0.0° |
| C17 | C14 | C15 | H2 | 0.0° | 0.0° |
| C14 | C17 | O18 | H19 | 180.0° | 180.0° |
| C15 | C14 | C17 | O18 | 19.5° | 0.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C14 | C15 | C16 | H18 | 180.0° | 179.7° |
| C03 | C02 | C01 | H6 | 120.4° | 120.0° |
| C03 | C02 | C01 | H7 | 120.4° | 120.1° |
| C03 | C02 | C01 | H3 | 180.0° | 59.9° |
| C03 | C02 | C01 | H4 | 60.0° | 60.0° |
| C03 | C02 | C01 | H5 | 60.0° | 180.0° |
| C03 | C02 | H6 | H7 | 118.9° | 120.0° |
| C02 | C03 | H8 | H9 | 119.6° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | H6 | H7 | 118.8° | 120.0° |
| C01 | C02 | C03 | H8 | 60.8° | 60.1° |
| C01 | C02 | C03 | H9 | 58.9° | 59.9° |
| H1 | C13 | C12 | H17 | 0.0° | 0.3° |
| H2 | C15 | C16 | H18 | 0.1° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 59.6° | 60.0° |
| H3 | C01 | C02 | H7 | 59.6° | NaN° |
| H4 | C01 | C02 | H6 | 179.7° | NaN° |
| H4 | C01 | C02 | H7 | 60.4° | 60.0° |
| H5 | C01 | C02 | H6 | 60.4° | 60.1° |
| H5 | C01 | C02 | H7 | 179.6° | 59.9° |
| H6 | C02 | C03 | H8 | 178.8° | NaN° |
| H6 | C02 | C03 | H9 | 61.4° | 60.0° |
| H7 | C02 | C03 | H8 | 59.6° | 60.0° |
| H7 | C02 | C03 | H9 | 179.3° | 180.0° |
| H10 | C05 | C06 | H12 | 174.6° | 60.0° |
| H10 | C05 | C06 | H13 | 66.1° | 180.0° |
| H11 | C05 | C06 | H12 | 54.9° | 180.0° |
| H11 | C05 | C06 | H13 | 174.1° | 60.0° |
| H12 | C06 | C07 | H14 | 59.6° | 179.9° |
| H12 | C06 | C07 | H15 | 60.4° | 60.0° |
| H12 | C06 | C07 | H16 | 179.6° | 60.0° |
| H13 | C06 | C07 | H14 | 59.6° | 59.9° |
| H13 | C06 | C07 | H15 | 179.7° | 180.0° |
| H13 | C06 | C07 | H16 | 60.4° | 60.0° |
| H14 | C07 | H15 | H16 | 120.0° | 120.0° |
