RMV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | sing | 1.54Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.54Å | 1.52Å | |
| C22 | S19 | sing | 1.76Å | 1.70Å | Aromatic |
| C22 | C21 | doub | 1.32Å | 1.43Å | Aromatic |
| S19 | C18 | sing | 1.75Å | 1.66Å | Aromatic |
| C25 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.47Å | 1.51Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | C02 | sing | 1.42Å | 1.41Å | Aromatic |
| N17 | C04 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C02 | N03 | doub | 1.32Å | 1.31Å | Aromatic |
| C04 | N03 | sing | 1.33Å | 1.33Å | Aromatic |
| C04 | S05 | sing | 1.76Å | 1.81Å | |
| S05 | C06 | sing | 1.81Å | 1.83Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C14 | N11 | sing | 1.47Å | 1.47Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| C07 | N08 | sing | 1.35Å | 1.46Å | |
| C07 | O16 | doub | 1.21Å | 1.18Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N01 | H19 | sing | 0.97Å | 1.00Å | |
| N01 | H20 | sing | 0.97Å | 1.00Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C06 | H22 | sing | 1.09Å | 1.10Å | |
| N08 | H23 | sing | 0.97Å | 1.00Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 102.4° | 104.9° |
| C23 | C24 | C25 | 106.5° | 101.8° |
| C24 | C23 | H6 | 111.2° | 110.4° |
| C24 | C23 | H7 | 111.2° | 110.4° |
| C23 | C24 | H15 | 110.2° | 111.0° |
| C23 | C24 | H16 | 110.2° | 111.0° |
| C23 | C22 | S19 | 141.5° | 138.1° |
| C23 | C22 | C21 | 110.3° | 110.5° |
| C22 | C23 | H6 | 111.2° | 110.7° |
| C22 | C23 | H7 | 111.2° | 109.9° |
| C24 | C25 | C21 | 104.1° | 105.0° |
| C25 | C24 | H15 | 110.2° | 110.5° |
| C25 | C24 | H16 | 110.2° | 111.3° |
| C24 | C25 | H17 | 110.8° | 110.3° |
| C24 | C25 | H18 | 110.8° | 110.4° |
| S19 | C22 | C21 | 108.2° | 111.3° |
| C22 | S19 | C18 | 100.8° | 92.4° |
| C22 | C21 | C25 | 108.9° | 110.2° |
| C22 | C21 | C20 | 108.3° | 113.9° |
| S19 | C18 | C20 | 106.0° | 109.7° |
| S19 | C18 | N17 | 134.6° | 131.2° |
| C25 | C21 | C20 | 142.8° | 135.9° |
| C21 | C25 | H17 | 110.8° | 109.9° |
| C21 | C25 | H18 | 110.8° | 110.7° |
| C21 | C20 | C18 | 116.7° | 112.7° |
| C21 | C20 | C02 | 124.9° | 129.3° |
| C20 | C18 | N17 | 119.4° | 119.2° |
| C18 | C20 | C02 | 118.4° | 118.0° |
| C18 | N17 | C04 | 119.7° | 120.8° |
| C20 | C02 | N01 | 121.1° | 120.6° |
| C20 | C02 | N03 | 119.0° | 118.9° |
| N17 | C04 | N03 | 122.4° | 122.0° |
| N17 | C04 | S05 | 120.6° | 119.0° |
| N01 | C02 | N03 | 119.9° | 120.5° |
| C02 | N01 | H19 | 109.5° | 120.0° |
| C02 | N01 | H20 | 109.5° | 120.0° |
| C02 | N03 | C04 | 121.1° | 121.1° |
| N03 | C04 | S05 | 117.0° | 119.0° |
| C04 | S05 | C06 | 108.8° | 100.0° |
| S05 | C06 | C07 | 114.2° | 109.5° |
| S05 | C06 | H21 | 108.3° | 109.4° |
| S05 | C06 | H22 | 108.3° | 109.5° |
| C15 | C14 | N11 | 113.9° | 109.5° |
| C15 | C14 | H10 | 108.4° | 109.4° |
| C15 | C14 | H11 | 108.3° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.4° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C06 | C07 | N08 | 124.4° | 120.0° |
| C06 | C07 | O16 | 118.8° | 120.0° |
| C07 | C06 | H21 | 108.3° | 109.5° |
| C07 | C06 | H22 | 108.3° | 109.5° |
| C14 | N11 | C10 | 112.0° | 111.0° |
| C14 | N11 | C12 | 113.5° | 111.0° |
| N11 | C14 | H10 | 108.3° | 109.5° |
| N11 | C14 | H11 | 108.4° | 109.5° |
| C10 | C09 | N08 | 113.7° | 109.5° |
| C09 | C10 | N11 | 108.7° | 109.5° |
| C09 | C10 | H8 | 109.6° | 109.5° |
| C09 | C10 | H9 | 109.7° | 109.5° |
| C10 | C09 | H24 | 108.4° | 109.5° |
| C10 | C09 | H25 | 108.4° | 109.5° |
| C09 | N08 | C07 | 119.1° | 120.0° |
| C09 | N08 | H23 | 120.5° | 119.9° |
| N08 | C09 | H24 | 108.4° | 109.5° |
| N08 | C09 | H25 | 108.4° | 109.4° |
| N08 | C07 | O16 | 116.8° | 120.0° |
| C07 | N08 | H23 | 120.4° | 120.1° |
| C10 | N11 | C12 | 107.9° | 111.0° |
| N11 | C10 | H8 | 109.7° | 109.4° |
| N11 | C10 | H9 | 109.7° | 109.5° |
| N11 | C12 | C13 | 112.6° | 109.5° |
| N11 | C12 | H1 | 108.7° | 109.5° |
| N11 | C12 | H2 | 108.7° | 109.5° |
| C13 | C12 | H1 | 108.7° | 109.5° |
| C13 | C12 | H2 | 108.7° | 109.4° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H3 | C13 | H5 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H6 | C23 | H7 | 109.5° | 110.4° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H15 | C24 | H16 | 109.5° | 110.9° |
| H17 | C25 | H18 | 109.4° | 110.4° |
| H19 | N01 | H20 | 109.4° | 120.0° |
| H21 | C06 | H22 | 109.5° | 109.4° |
| H24 | C09 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H6 | 118.9° | 119.1° |
| C24 | C23 | C22 | H7 | 118.8° | 118.6° |
| C23 | C24 | C25 | H15 | 119.5° | 117.9° |
| C23 | C24 | C25 | H16 | 119.5° | 118.3° |
| C24 | C23 | C22 | S19 | 163.3° | 162.5° |
| C24 | C23 | C22 | C21 | 16.7° | 17.2° |
| C23 | C24 | C25 | C21 | 27.3° | 26.1° |
| C24 | C23 | H6 | H7 | 123.3° | 122.3° |
| C23 | C24 | H15 | H16 | 121.4° | 123.9° |
| C23 | C24 | C25 | H17 | 91.8° | 92.3° |
| C23 | C24 | C25 | H18 | 146.5° | 145.4° |
| C22 | C23 | C24 | C25 | 26.9° | 26.0° |
| C23 | C22 | S19 | C21 | 179.9° | 179.7° |
| C23 | C22 | S19 | C18 | 179.9° | 179.9° |
| C23 | C22 | C21 | C25 | 0.0° | 0.0° |
| C23 | C22 | C21 | C20 | 179.9° | 180.0° |
| C22 | C23 | H6 | H7 | 123.3° | 122.0° |
| C22 | C23 | C24 | H15 | 146.4° | 91.6° |
| C22 | C23 | C24 | H16 | 92.7° | 144.6° |
| C24 | C25 | C21 | C22 | 17.0° | 17.2° |
| C24 | C25 | C21 | H17 | 119.2° | 118.6° |
| C24 | C25 | C21 | H18 | 119.1° | 119.1° |
| C24 | C25 | C21 | C20 | 162.9° | 162.7° |
| C25 | C24 | C23 | H6 | 145.7° | 145.4° |
| C25 | C24 | C23 | H7 | 92.0° | 92.3° |
| C25 | C24 | H15 | H16 | 121.4° | 124.0° |
| C24 | C25 | H17 | H18 | 122.5° | 122.3° |
| S19 | C22 | C21 | C25 | 179.9° | 179.8° |
| S19 | C22 | C21 | C20 | 0.0° | 0.2° |
| C22 | S19 | C18 | C20 | 0.0° | 0.3° |
| C22 | S19 | C18 | N17 | 179.6° | 180.0° |
| S19 | C22 | C23 | H6 | 44.4° | 43.4° |
| S19 | C22 | C23 | H7 | 77.9° | 78.9° |
| C21 | C22 | S19 | C18 | 0.0° | 0.3° |
| C22 | C21 | C25 | C20 | 179.9° | 180.0° |
| C22 | C21 | C20 | C18 | 0.0° | 0.0° |
| C22 | C21 | C20 | C02 | 179.7° | 180.0° |
| C21 | C22 | C23 | H6 | 135.5° | 136.3° |
| C21 | C22 | C23 | H7 | 102.2° | 101.5° |
| C22 | C21 | C25 | H17 | 102.2° | 101.4° |
| C22 | C21 | C25 | H18 | 136.1° | 136.4° |
| S19 | C18 | C20 | C21 | 0.0° | 0.2° |
| S19 | C18 | C20 | N17 | 179.7° | 179.7° |
| S19 | C18 | C20 | C02 | 179.7° | 179.8° |
| S19 | C18 | N17 | C04 | 179.6° | 179.7° |
| C25 | C21 | C20 | C18 | 179.9° | 180.0° |
| C25 | C21 | C20 | C02 | 0.2° | 0.0° |
| C21 | C25 | C24 | H15 | 146.8° | 91.9° |
| C21 | C25 | C24 | H16 | 92.2° | 144.4° |
| C21 | C25 | H17 | H18 | 122.5° | 122.4° |
| C21 | C20 | C18 | C02 | 179.7° | 180.0° |
| C21 | C20 | C18 | N17 | 179.6° | 179.9° |
| C21 | C20 | C02 | N01 | 0.0° | 0.1° |
| C21 | C20 | C02 | N03 | 179.6° | 180.0° |
| C20 | C21 | C25 | H17 | 77.9° | 78.6° |
| C20 | C21 | C25 | H18 | 43.8° | 43.6° |
| C20 | C18 | N17 | C04 | 0.0° | 0.0° |
| C18 | C20 | C02 | N01 | 179.7° | 179.9° |
| C18 | C20 | C02 | N03 | 0.1° | 0.0° |
| N17 | C18 | C20 | C02 | 0.1° | 0.0° |
| C18 | N17 | C04 | N03 | 0.1° | 0.0° |
| C18 | N17 | C04 | S05 | 179.9° | 180.0° |
| C20 | C02 | N01 | N03 | 179.6° | 179.9° |
| C20 | C02 | N03 | C04 | 0.1° | 0.0° |
| C20 | C02 | N01 | H19 | 179.6° | 0.1° |
| C20 | C02 | N01 | H20 | 60.4° | 180.0° |
| N17 | C04 | N03 | C02 | 0.1° | 0.0° |
| N17 | C04 | N03 | S05 | 180.0° | 180.0° |
| N17 | C04 | S05 | C06 | 175.0° | 180.0° |
| N01 | C02 | N03 | C04 | 179.7° | 179.9° |
| C02 | N01 | H19 | H20 | 120.0° | 180.0° |
| C02 | N03 | C04 | S05 | 179.9° | 180.0° |
| N03 | C02 | N01 | H19 | 0.0° | 180.0° |
| N03 | C02 | N01 | H20 | 120.0° | 0.0° |
| N03 | C04 | S05 | C06 | 5.0° | 0.0° |
| C04 | S05 | C06 | C07 | 114.9° | 180.0° |
| C04 | S05 | C06 | H21 | 5.8° | 60.0° |
| C04 | S05 | C06 | H22 | 124.4° | 60.0° |
| S05 | C06 | C07 | H21 | 120.7° | 120.0° |
| S05 | C06 | C07 | H22 | 120.7° | 120.0° |
| S05 | C06 | C07 | N08 | 69.5° | 180.0° |
| S05 | C06 | C07 | O16 | 111.1° | 0.0° |
| S05 | C06 | H21 | H22 | 117.8° | 120.0° |
| C15 | C14 | N11 | H10 | 120.7° | 120.0° |
| C15 | C14 | N11 | H11 | 120.7° | 120.0° |
| C15 | C14 | N11 | C10 | 39.9° | 76.1° |
| C15 | C14 | N11 | C12 | 82.6° | 159.9° |
| C15 | C14 | H10 | H11 | 118.0° | 120.0° |
| C14 | C15 | H12 | H13 | 120.0° | 120.0° |
| C14 | C15 | H12 | H14 | 120.0° | 120.1° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C06 | C07 | N08 | C09 | 0.6° | 180.0° |
| C06 | C07 | N08 | O16 | 179.5° | 180.0° |
| C07 | C06 | H21 | H22 | 117.8° | 120.0° |
| C06 | C07 | N08 | H23 | 179.4° | 0.0° |
| C14 | N11 | C10 | C09 | 65.3° | 163.8° |
| C14 | N11 | C10 | C12 | 125.7° | 124.0° |
| C14 | N11 | C12 | C13 | 131.8° | 66.0° |
| C14 | N11 | C12 | H1 | 11.4° | 174.0° |
| C14 | N11 | C12 | H2 | 107.7° | 53.9° |
| C14 | N11 | C10 | H8 | 54.5° | 43.8° |
| C14 | N11 | C10 | H9 | 174.8° | 76.2° |
| N11 | C14 | H10 | H11 | 118.0° | 120.0° |
| N11 | C14 | C15 | H12 | 180.0° | 61.6° |
| N11 | C14 | C15 | H13 | 60.0° | 58.4° |
| N11 | C14 | C15 | H14 | 60.0° | 178.3° |
| C10 | C09 | N08 | H24 | 120.7° | 120.0° |
| C10 | C09 | N08 | H25 | 120.6° | 120.0° |
| C10 | C09 | N08 | C07 | 173.1° | 179.9° |
| C09 | C10 | N11 | H8 | 119.9° | 120.0° |
| C09 | C10 | N11 | H9 | 119.9° | 120.1° |
| C09 | C10 | N11 | C12 | 169.0° | 72.2° |
| C09 | C10 | H8 | H9 | 120.3° | 120.0° |
| C10 | C09 | N08 | H23 | 6.9° | 0.0° |
| C10 | C09 | H24 | H25 | 118.1° | 120.0° |
| C09 | N08 | C07 | H23 | 180.0° | 180.0° |
| C09 | N08 | C07 | O16 | 178.9° | 0.0° |
| N08 | C09 | C10 | N11 | 72.7° | 174.6° |
| N08 | C09 | C10 | H8 | 167.4° | 54.6° |
| N08 | C09 | C10 | H9 | 47.2° | 65.4° |
| N08 | C09 | H24 | H25 | 118.0° | 120.0° |
| N08 | C07 | C06 | H21 | 51.2° | 60.0° |
| N08 | C07 | C06 | H22 | 169.8° | 60.0° |
| C07 | N08 | C09 | H24 | 66.2° | 60.0° |
| C07 | N08 | C09 | H25 | 52.5° | 59.9° |
| O16 | C07 | C06 | H21 | 128.3° | 120.0° |
| O16 | C07 | C06 | H22 | 9.6° | 120.0° |
| O16 | C07 | N08 | H23 | 1.1° | 180.0° |
| C10 | N11 | C12 | C13 | 103.4° | 170.0° |
| C10 | N11 | C12 | H1 | 136.1° | 50.0° |
| C10 | N11 | C12 | H2 | 17.1° | 70.1° |
| N11 | C10 | H8 | H9 | 120.4° | 120.0° |
| C10 | N11 | C14 | H10 | 80.8° | 163.9° |
| C10 | N11 | C14 | H11 | 160.6° | 43.9° |
| N11 | C10 | C09 | H24 | 166.7° | 54.5° |
| N11 | C10 | C09 | H25 | 47.9° | 65.5° |
| N11 | C12 | C13 | H1 | 120.5° | 120.0° |
| N11 | C12 | C13 | H2 | 120.5° | 120.0° |
| N11 | C12 | H1 | H2 | 118.6° | 120.0° |
| N11 | C12 | C13 | H3 | 180.0° | 60.1° |
| N11 | C12 | C13 | H4 | 60.0° | 60.0° |
| N11 | C12 | C13 | H5 | 60.0° | 180.0° |
| C12 | N11 | C10 | H8 | 71.1° | 167.8° |
| C12 | N11 | C10 | H9 | 49.1° | 47.8° |
| C12 | N11 | C14 | H10 | 156.7° | 40.0° |
| C12 | N11 | C14 | H11 | 38.0° | 80.0° |
| C13 | C12 | H1 | H2 | 118.5° | 120.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| H1 | C12 | C13 | H3 | 59.5° | 60.0° |
| H1 | C12 | C13 | H4 | 179.5° | 180.0° |
| H1 | C12 | C13 | H5 | 60.4° | 60.0° |
| H2 | C12 | C13 | H3 | 59.5° | 180.0° |
| H2 | C12 | C13 | H4 | 60.5° | 60.0° |
| H2 | C12 | C13 | H5 | 179.5° | 60.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H6 | C23 | C24 | H15 | 94.8° | 27.7° |
| H6 | C23 | C24 | H16 | 26.2° | 96.1° |
| H7 | C23 | C24 | H15 | 27.5° | 150.1° |
| H7 | C23 | C24 | H16 | 148.5° | 26.3° |
| H8 | C10 | C09 | H24 | 46.8° | 65.4° |
| H8 | C10 | C09 | H25 | 72.0° | 174.6° |
| H9 | C10 | C09 | H24 | 73.4° | 174.6° |
| H9 | C10 | C09 | H25 | 167.8° | 54.6° |
| H10 | C14 | C15 | H12 | 59.4° | 58.3° |
| H10 | C14 | C15 | H13 | 60.6° | 178.3° |
| H10 | C14 | C15 | H14 | 179.4° | 61.7° |
| H11 | C14 | C15 | H12 | 59.3° | 178.3° |
| H11 | C14 | C15 | H13 | 179.3° | 61.6° |
| H11 | C14 | C15 | H14 | 60.7° | 58.3° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
| H15 | C24 | C25 | H17 | 27.7° | 149.8° |
| H15 | C24 | C25 | H18 | 94.0° | 27.4° |
| H16 | C24 | C25 | H17 | 148.6° | 26.1° |
| H16 | C24 | C25 | H18 | 27.0° | 96.3° |
| H23 | N08 | C09 | H24 | 113.8° | 120.0° |
| H23 | N08 | C09 | H25 | 127.5° | 120.0° |
