RMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.54Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| C20 | S17 | sing | 1.76Å | 1.71Å | Aromatic |
| C20 | C19 | doub | 1.32Å | 1.44Å | Aromatic |
| S17 | C16 | sing | 1.75Å | 1.67Å | Aromatic |
| C23 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.47Å | 1.51Å | Aromatic |
| C16 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.34Å | Aromatic |
| C18 | C02 | sing | 1.42Å | 1.42Å | Aromatic |
| N15 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C02 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
| C04 | S05 | sing | 1.76Å | 1.81Å | |
| S05 | C06 | sing | 1.81Å | 1.85Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C08 | N09 | sing | 1.47Å | 1.23Å | |
| C10 | N09 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| N09 | C14 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.45Å | |
| 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 | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 103.1° | 104.8° |
| C21 | C22 | C23 | 105.9° | 101.5° |
| C22 | C21 | H9 | 111.1° | 110.4° |
| C22 | C21 | H10 | 111.0° | 110.4° |
| C21 | C22 | H24 | 110.4° | 111.0° |
| C21 | C22 | H25 | 110.3° | 110.9° |
| C21 | C20 | S17 | 141.0° | 138.1° |
| C21 | C20 | C19 | 110.3° | 110.5° |
| C20 | C21 | H9 | 111.0° | 110.2° |
| C20 | C21 | H10 | 111.0° | 110.5° |
| C22 | C23 | C19 | 103.4° | 104.8° |
| C22 | C23 | H11 | 111.0° | 110.4° |
| C22 | C23 | H12 | 111.0° | 110.4° |
| C23 | C22 | H24 | 110.3° | 111.2° |
| C23 | C22 | H25 | 110.3° | 110.9° |
| S17 | C20 | C19 | 108.8° | 111.3° |
| C20 | S17 | C16 | 99.2° | 92.5° |
| C20 | C19 | C23 | 108.8° | 110.2° |
| C20 | C19 | C18 | 108.6° | 113.9° |
| S17 | C16 | C18 | 108.0° | 109.6° |
| S17 | C16 | N15 | 133.0° | 131.3° |
| C23 | C19 | C18 | 142.5° | 135.9° |
| C19 | C23 | H11 | 111.0° | 110.4° |
| C19 | C23 | H12 | 110.9° | 110.4° |
| C19 | C18 | C16 | 115.4° | 112.7° |
| C19 | C18 | C02 | 125.0° | 129.3° |
| C18 | C16 | N15 | 118.9° | 119.1° |
| C16 | C18 | C02 | 119.6° | 118.1° |
| C16 | N15 | C04 | 120.4° | 120.9° |
| C18 | C02 | N01 | 122.4° | 120.6° |
| C18 | C02 | N03 | 117.0° | 118.8° |
| N15 | C04 | N03 | 121.7° | 122.0° |
| N15 | C04 | S05 | 118.4° | 119.0° |
| N01 | C02 | N03 | 120.6° | 120.6° |
| C02 | N01 | H13 | 109.5° | 120.0° |
| C02 | N01 | H14 | 109.4° | 120.0° |
| C02 | N03 | C04 | 122.3° | 121.1° |
| N03 | C04 | S05 | 119.9° | 119.0° |
| C04 | S05 | C06 | 111.3° | 100.0° |
| S05 | C06 | C07 | 113.4° | 109.5° |
| S05 | C06 | H15 | 108.5° | 109.5° |
| S05 | C06 | H16 | 108.5° | 109.5° |
| C06 | C07 | C08 | 115.5° | 109.5° |
| C07 | C06 | H15 | 108.5° | 109.5° |
| C07 | C06 | H16 | 108.5° | 109.4° |
| C06 | C07 | H17 | 108.0° | 109.5° |
| C06 | C07 | H18 | 108.0° | 109.4° |
| C07 | C08 | N09 | 116.4° | 109.5° |
| C08 | C07 | H17 | 107.9° | 109.5° |
| C08 | C07 | H18 | 107.9° | 109.5° |
| C07 | C08 | H19 | 107.7° | 109.5° |
| C07 | C08 | H20 | 107.7° | 109.4° |
| C08 | N09 | C10 | 111.2° | 111.0° |
| C08 | N09 | C14 | 109.7° | 111.0° |
| N09 | C08 | H19 | 107.7° | 109.5° |
| N09 | C08 | H20 | 107.7° | 109.5° |
| N09 | C10 | C11 | 115.1° | 109.5° |
| C10 | N09 | C14 | 112.5° | 111.2° |
| N09 | C10 | H1 | 108.0° | 109.5° |
| N09 | C10 | H2 | 108.0° | 109.5° |
| C10 | C11 | C12 | 114.9° | 109.3° |
| C11 | C10 | H1 | 108.0° | 109.5° |
| C11 | C10 | H2 | 108.0° | 109.4° |
| C10 | C11 | H3 | 108.1° | 109.5° |
| C10 | C11 | H4 | 108.1° | 109.5° |
| N09 | C14 | C13 | 116.1° | 109.6° |
| N09 | C14 | H22 | 107.8° | 109.5° |
| N09 | C14 | H23 | 107.8° | 109.5° |
| C11 | C12 | C13 | 114.2° | 109.2° |
| C12 | C11 | H3 | 108.1° | 109.5° |
| C12 | C11 | H4 | 108.1° | 109.5° |
| C11 | C12 | H5 | 108.3° | 109.5° |
| C11 | C12 | H6 | 108.3° | 109.5° |
| C14 | C13 | C12 | 114.1° | 109.3° |
| C14 | C13 | H7 | 108.3° | 109.5° |
| C14 | C13 | H8 | 108.3° | 109.5° |
| C13 | C14 | H22 | 107.8° | 109.4° |
| C13 | C14 | H23 | 107.8° | 109.4° |
| C13 | C12 | H5 | 108.3° | 109.5° |
| C13 | C12 | H6 | 108.3° | 109.5° |
| C12 | C13 | H7 | 108.3° | 109.5° |
| C12 | C13 | H8 | 108.3° | 109.6° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.6° |
| H5 | C12 | H6 | 109.5° | 109.6° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 110.5° |
| H11 | C23 | H12 | 109.5° | 110.3° |
| H13 | N01 | H14 | 109.4° | 120.0° |
| H15 | C06 | H16 | 109.5° | 109.4° |
| H17 | C07 | H18 | 109.5° | 109.4° |
| H19 | C08 | H20 | 109.5° | 109.4° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H24 | C22 | H25 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H9 | 119.0° | 118.7° |
| C22 | C21 | C20 | H10 | 118.9° | 118.9° |
| C21 | C22 | C23 | H24 | 119.4° | 118.1° |
| C21 | C22 | C23 | H25 | 119.4° | 117.9° |
| C22 | C21 | C20 | S17 | 161.7° | 162.5° |
| C22 | C21 | C20 | C19 | 17.3° | 17.5° |
| C21 | C22 | C23 | C19 | 28.2° | 26.9° |
| C22 | C21 | H9 | H10 | 123.0° | 122.4° |
| C21 | C22 | C23 | H11 | 90.9° | 92.0° |
| C21 | C22 | C23 | H12 | 147.2° | 145.7° |
| C21 | C22 | H24 | H25 | 121.7° | 123.8° |
| C20 | C21 | C22 | C23 | 27.9° | 26.7° |
| C21 | C20 | S17 | C19 | 179.0° | 180.0° |
| C21 | C20 | S17 | C16 | 179.5° | 180.0° |
| C21 | C20 | C19 | C23 | 0.3° | 0.3° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C20 | C21 | H9 | H10 | 123.0° | 122.4° |
| C20 | C21 | C22 | H24 | 147.3° | 91.6° |
| C20 | C21 | C22 | H25 | 91.5° | 144.6° |
| C22 | C23 | C19 | C20 | 17.7° | 17.9° |
| C22 | C23 | C19 | H11 | 119.0° | 118.9° |
| C22 | C23 | C19 | H12 | 119.0° | 118.9° |
| C22 | C23 | C19 | C18 | 162.6° | 162.3° |
| C23 | C22 | C21 | H9 | 146.9° | 145.3° |
| C23 | C22 | C21 | H10 | 91.1° | 92.3° |
| C22 | C23 | H11 | H12 | 122.8° | 122.3° |
| C23 | C22 | H24 | H25 | 121.6° | 124.0° |
| S17 | C20 | C19 | C23 | 179.6° | 179.7° |
| S17 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | S17 | C16 | C18 | 0.2° | 0.1° |
| C20 | S17 | C16 | N15 | 179.7° | 180.0° |
| S17 | C20 | C21 | H9 | 42.7° | 43.8° |
| S17 | C20 | C21 | H10 | 79.4° | 78.6° |
| C19 | C20 | S17 | C16 | 0.5° | 0.0° |
| C20 | C19 | C23 | C18 | 179.7° | 179.7° |
| C20 | C19 | C18 | C16 | 0.5° | 0.1° |
| C20 | C19 | C18 | C02 | 179.7° | 179.9° |
| C19 | C20 | C21 | H9 | 136.3° | 136.2° |
| C19 | C20 | C21 | H10 | 101.6° | 101.4° |
| C20 | C19 | C23 | H11 | 101.4° | 101.0° |
| C20 | C19 | C23 | H12 | 136.7° | 136.8° |
| S17 | C16 | C18 | C19 | 0.1° | 0.1° |
| S17 | C16 | C18 | N15 | 179.6° | 179.9° |
| S17 | C16 | C18 | C02 | 179.4° | 179.9° |
| S17 | C16 | N15 | C04 | 179.3° | 179.9° |
| C23 | C19 | C18 | C16 | 179.8° | 179.6° |
| C23 | C19 | C18 | C02 | 0.6° | 0.3° |
| C19 | C23 | H11 | H12 | 122.8° | 122.2° |
| C19 | C23 | C22 | H24 | 147.6° | 91.2° |
| C19 | C23 | C22 | H25 | 91.2° | 144.8° |
| C19 | C18 | C16 | C02 | 179.2° | 180.0° |
| C19 | C18 | C16 | N15 | 179.4° | 180.0° |
| C19 | C18 | C02 | N01 | 0.9° | 0.0° |
| C19 | C18 | C02 | N03 | 179.4° | 180.0° |
| C18 | C19 | C23 | H11 | 78.3° | 78.7° |
| C18 | C19 | C23 | H12 | 43.6° | 43.5° |
| C18 | C16 | N15 | C04 | 0.1° | 0.0° |
| C16 | C18 | C02 | N01 | 179.9° | 180.0° |
| C16 | C18 | C02 | N03 | 0.2° | 0.1° |
| N15 | C16 | C18 | C02 | 0.2° | 0.0° |
| C16 | N15 | C04 | N03 | 0.1° | 0.0° |
| C16 | N15 | C04 | S05 | 179.7° | 180.0° |
| C18 | C02 | N01 | N03 | 179.6° | 180.0° |
| C18 | C02 | N03 | C04 | 0.2° | 0.1° |
| C18 | C02 | N01 | H13 | 179.6° | 180.0° |
| C18 | C02 | N01 | H14 | 59.7° | 0.1° |
| N15 | C04 | N03 | C02 | 0.1° | 0.1° |
| N15 | C04 | N03 | S05 | 179.8° | 180.0° |
| N15 | C04 | S05 | C06 | 162.2° | 180.0° |
| N01 | C02 | N03 | C04 | 179.9° | 179.9° |
| C02 | N01 | H13 | H14 | 120.0° | 179.9° |
| C02 | N03 | C04 | S05 | 179.6° | 179.9° |
| N03 | C02 | N01 | H13 | 0.0° | 0.0° |
| N03 | C02 | N01 | H14 | 120.0° | 179.9° |
| N03 | C04 | S05 | C06 | 18.0° | 0.0° |
| C04 | S05 | C06 | C07 | 110.2° | 180.0° |
| C04 | S05 | C06 | H15 | 10.4° | 60.0° |
| C04 | S05 | C06 | H16 | 129.2° | 60.0° |
| S05 | C06 | C07 | H15 | 120.6° | 120.0° |
| S05 | C06 | C07 | H16 | 120.6° | 120.0° |
| S05 | C06 | C07 | C08 | 174.0° | 180.0° |
| S05 | C06 | H15 | H16 | 118.2° | 120.0° |
| S05 | C06 | C07 | H17 | 65.1° | 60.0° |
| S05 | C06 | C07 | H18 | 53.2° | 60.0° |
| C06 | C07 | C08 | H17 | 120.9° | 120.0° |
| C06 | C07 | C08 | H18 | 120.9° | 120.0° |
| C06 | C07 | C08 | N09 | 142.3° | 180.0° |
| C07 | C06 | H15 | H16 | 118.2° | 120.0° |
| C06 | C07 | H17 | H18 | 117.3° | 120.0° |
| C06 | C07 | C08 | H19 | 21.3° | 60.0° |
| C06 | C07 | C08 | H20 | 96.7° | 60.0° |
| C07 | C08 | N09 | H19 | 121.0° | 120.1° |
| C07 | C08 | N09 | H20 | 121.0° | 120.0° |
| C07 | C08 | N09 | C10 | 105.7° | 170.0° |
| C07 | C08 | N09 | C14 | 129.2° | 65.8° |
| C08 | C07 | C06 | H15 | 53.4° | 60.0° |
| C08 | C07 | C06 | H16 | 65.4° | 60.0° |
| C08 | C07 | H17 | H18 | 117.2° | 120.0° |
| C07 | C08 | H19 | H20 | 116.8° | 119.9° |
| C08 | N09 | C10 | C14 | 123.5° | 124.1° |
| C08 | N09 | C10 | C11 | 175.9° | 174.1° |
| C08 | N09 | C14 | C13 | 152.2° | 174.2° |
| C08 | N09 | C10 | H1 | 63.3° | 65.9° |
| C08 | N09 | C10 | H2 | 55.1° | 54.2° |
| N09 | C08 | C07 | H17 | 96.8° | 59.9° |
| N09 | C08 | C07 | H18 | 21.4° | 60.0° |
| N09 | C08 | H19 | H20 | 116.9° | 120.0° |
| C08 | N09 | C14 | H22 | 31.3° | 54.1° |
| C08 | N09 | C14 | H23 | 86.8° | 65.9° |
| N09 | C10 | C11 | H1 | 120.8° | 120.1° |
| N09 | C10 | C11 | H2 | 120.8° | 120.0° |
| N09 | C10 | C11 | C12 | 24.8° | 59.2° |
| C10 | N09 | C14 | C13 | 27.9° | 61.7° |
| N09 | C10 | H1 | H2 | 117.4° | 120.0° |
| N09 | C10 | C11 | H3 | 96.0° | 60.7° |
| N09 | C10 | C11 | H4 | 145.6° | 179.1° |
| C10 | N09 | C08 | H19 | 15.4° | 49.9° |
| C10 | N09 | C08 | H20 | 133.3° | 70.0° |
| C10 | N09 | C14 | H22 | 93.0° | 178.3° |
| C10 | N09 | C14 | H23 | 148.9° | 58.3° |
| C11 | C10 | N09 | C14 | 52.4° | 61.7° |
| C10 | C11 | C12 | H3 | 120.8° | 119.9° |
| C10 | C11 | C12 | H4 | 120.8° | 119.9° |
| C10 | C11 | C12 | C13 | 27.1° | 57.7° |
| C11 | C10 | H1 | H2 | 117.4° | 119.9° |
| C10 | C11 | H3 | H4 | 117.6° | 120.2° |
| C10 | C11 | C12 | H5 | 93.6° | 177.6° |
| C10 | C11 | C12 | H6 | 147.8° | 62.2° |
| N09 | C14 | C13 | H22 | 121.0° | 120.1° |
| N09 | C14 | C13 | H23 | 121.0° | 120.0° |
| N09 | C14 | C13 | C12 | 22.9° | 59.1° |
| C14 | N09 | C10 | H1 | 173.2° | 58.3° |
| C14 | N09 | C10 | H2 | 68.5° | 178.3° |
| N09 | C14 | C13 | H7 | 97.8° | 60.8° |
| N09 | C14 | C13 | H8 | 143.6° | 179.2° |
| C14 | N09 | C08 | H19 | 109.8° | 174.2° |
| C14 | N09 | C08 | H20 | 8.2° | 54.2° |
| N09 | C14 | H22 | H23 | 117.0° | 120.0° |
| C11 | C12 | C13 | C14 | 51.0° | 57.6° |
| C11 | C12 | C13 | H5 | 120.7° | 119.9° |
| C11 | C12 | C13 | H6 | 120.7° | 119.9° |
| C12 | C11 | C10 | H1 | 145.6° | 60.9° |
| C12 | C11 | C10 | H2 | 96.0° | 179.2° |
| C12 | C11 | H3 | H4 | 117.5° | 120.1° |
| C11 | C12 | H5 | H6 | 117.8° | 120.2° |
| C11 | C12 | C13 | H7 | 69.6° | 62.3° |
| C11 | C12 | C13 | H8 | 171.7° | 177.7° |
| C14 | C13 | C12 | H7 | 120.7° | 119.9° |
| C14 | C13 | C12 | H8 | 120.7° | 120.0° |
| C14 | C13 | C12 | H5 | 69.6° | 177.5° |
| C14 | C13 | C12 | H6 | 171.8° | 62.3° |
| C14 | C13 | H7 | H8 | 117.9° | 120.1° |
| C13 | C14 | H22 | H23 | 117.0° | 119.9° |
| C13 | C12 | C11 | H3 | 147.9° | 62.3° |
| C13 | C12 | C11 | H4 | 93.7° | 177.6° |
| C13 | C12 | H5 | H6 | 117.8° | 120.2° |
| C12 | C13 | H7 | H8 | 117.9° | 120.1° |
| C12 | C13 | C14 | H22 | 143.9° | 179.2° |
| C12 | C13 | C14 | H23 | 98.1° | 60.9° |
| H1 | C10 | C11 | H3 | 24.8° | 179.2° |
| H1 | C10 | C11 | H4 | 93.6° | 59.0° |
| H2 | C10 | C11 | H3 | 143.2° | 59.2° |
| H2 | C10 | C11 | H4 | 24.8° | 60.9° |
| H3 | C11 | C12 | H5 | 27.2° | 57.6° |
| H3 | C11 | C12 | H6 | 91.4° | 177.8° |
| H4 | C11 | C12 | H5 | 145.6° | 62.5° |
| H4 | C11 | C12 | H6 | 27.0° | 57.7° |
| H5 | C12 | C13 | H7 | 169.7° | 57.6° |
| H5 | C12 | C13 | H8 | 51.0° | 62.5° |
| H6 | C12 | C13 | H7 | 51.1° | 177.8° |
| H6 | C12 | C13 | H8 | 67.6° | 57.8° |
| H7 | C13 | C14 | H22 | 23.2° | 59.3° |
| H7 | C13 | C14 | H23 | 141.3° | 179.2° |
| H8 | C13 | C14 | H22 | 95.5° | 60.7° |
| H8 | C13 | C14 | H23 | 22.6° | 59.2° |
| H9 | C21 | C22 | H24 | 93.7° | 27.0° |
| H9 | C21 | C22 | H25 | 27.4° | 96.8° |
| H10 | C21 | C22 | H24 | 28.4° | 149.4° |
| H10 | C21 | C22 | H25 | 149.5° | 25.6° |
| H11 | C23 | C22 | H24 | 28.6° | 149.9° |
| H11 | C23 | C22 | H25 | 149.7° | 25.9° |
| H12 | C23 | C22 | H24 | 93.4° | 27.6° |
| H12 | C23 | C22 | H25 | 27.8° | 96.3° |
| H15 | C06 | C07 | H17 | 174.3° | 180.0° |
| H15 | C06 | C07 | H18 | 67.4° | 60.0° |
| H16 | C06 | C07 | H17 | 55.5° | 60.0° |
| H16 | C06 | C07 | H18 | 173.7° | 180.0° |
| H17 | C07 | C08 | H19 | 142.1° | 180.0° |
| H17 | C07 | C08 | H20 | 24.2° | 60.1° |
| H18 | C07 | C08 | H19 | 99.6° | 60.0° |
| H18 | C07 | C08 | H20 | 142.4° | 180.0° |
