R59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C03 | doub | 1.21Å | 1.25Å | |
| O04 | C03 | sing | 1.34Å | 1.24Å | |
| S20 | C19 | sing | 1.81Å | 1.82Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N01 | sing | 1.46Å | 1.47Å | |
| C02 | C06 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| N01 | C16 | sing | 1.35Å | 1.42Å | |
| C16 | O17 | doub | 1.21Å | 1.18Å | |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | C21 | sing | 1.53Å | 1.54Å | |
| C11 | C07 | doub | 1.34Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | sing | 1.46Å | 1.41Å | Aromatic |
| N10 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| C08 | C09 | doub | 1.41Å | 1.38Å | Aromatic |
| C08 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| O04 | H17 | sing | 0.97Å | 0.95Å | |
| S20 | H18 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C03 | O04 | 117.1° | 120.0° |
| O05 | C03 | C02 | 121.9° | 120.0° |
| O04 | C03 | C02 | 120.9° | 120.0° |
| C03 | O04 | H17 | 109.5° | 116.9° |
| S20 | C19 | C18 | 111.7° | 109.5° |
| S20 | C19 | H13 | 108.9° | 109.5° |
| S20 | C19 | H14 | 108.9° | 109.4° |
| C19 | S20 | H18 | 102.0° | 103.0° |
| C03 | C02 | N01 | 105.3° | 109.5° |
| C03 | C02 | C06 | 115.5° | 109.5° |
| C03 | C02 | H8 | 107.3° | 109.4° |
| N01 | C02 | C06 | 112.9° | 109.4° |
| C02 | N01 | C16 | 122.3° | 120.0° |
| N01 | C02 | H8 | 108.1° | 109.5° |
| C02 | N01 | H15 | 118.9° | 120.0° |
| C02 | C06 | C07 | 118.5° | 109.5° |
| C06 | C02 | H8 | 107.4° | 109.5° |
| C02 | C06 | H9 | 107.2° | 109.5° |
| C02 | C06 | H10 | 107.2° | 109.5° |
| C19 | C18 | C16 | 107.4° | 109.5° |
| C19 | C18 | C21 | 109.4° | 109.5° |
| C19 | C18 | H12 | 111.9° | 109.5° |
| C18 | C19 | H13 | 108.9° | 109.5° |
| C18 | C19 | H14 | 108.9° | 109.4° |
| N01 | C16 | O17 | 117.4° | 120.0° |
| N01 | C16 | C18 | 123.7° | 120.0° |
| C16 | N01 | H15 | 118.8° | 120.0° |
| O17 | C16 | C18 | 118.9° | 120.0° |
| C16 | C18 | C21 | 104.8° | 109.5° |
| C16 | C18 | H12 | 111.6° | 109.4° |
| C18 | C21 | H1 | 109.5° | 109.4° |
| C18 | C21 | H2 | 109.4° | 109.5° |
| C18 | C21 | H3 | 109.5° | 109.5° |
| C21 | C18 | H12 | 111.5° | 109.5° |
| C07 | C11 | N10 | 108.7° | 109.9° |
| C11 | C07 | C06 | 127.3° | 126.5° |
| C11 | C07 | C08 | 106.8° | 107.0° |
| C07 | C11 | H11 | 125.7° | 125.0° |
| C11 | N10 | C09 | 110.2° | 109.9° |
| N10 | C11 | H11 | 125.7° | 125.1° |
| C11 | N10 | H16 | 124.9° | 125.0° |
| C06 | C07 | C08 | 125.9° | 126.5° |
| C07 | C06 | H9 | 107.2° | 109.5° |
| C07 | C06 | H10 | 107.1° | 109.4° |
| C07 | C08 | C09 | 105.7° | 106.1° |
| C07 | C08 | C15 | 133.6° | 134.0° |
| N10 | C09 | C08 | 108.6° | 107.1° |
| N10 | C09 | C12 | 131.9° | 133.5° |
| C09 | N10 | H16 | 124.9° | 125.1° |
| C09 | C08 | C15 | 120.7° | 119.9° |
| C08 | C09 | C12 | 119.5° | 119.4° |
| C08 | C15 | C14 | 120.0° | 119.7° |
| C08 | C15 | H7 | 120.0° | 120.1° |
| C09 | C12 | C13 | 119.8° | 119.7° |
| C09 | C12 | H6 | 120.1° | 120.1° |
| C15 | C14 | C13 | 119.2° | 120.6° |
| C15 | C14 | H4 | 120.4° | 119.7° |
| C14 | C15 | H7 | 120.0° | 120.2° |
| C12 | C13 | C14 | 120.8° | 120.7° |
| C12 | C13 | H5 | 119.6° | 119.6° |
| C13 | C12 | H6 | 120.2° | 120.1° |
| C13 | C14 | H4 | 120.4° | 119.8° |
| C14 | C13 | H5 | 119.6° | 119.7° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.4° | 109.4° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.4° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C03 | O04 | C02 | 177.1° | 180.0° |
| O05 | C03 | C02 | N01 | 162.2° | 0.0° |
| O05 | C03 | C02 | C06 | 72.5° | 120.0° |
| O05 | C03 | C02 | H8 | 47.2° | 120.0° |
| O05 | C03 | O04 | H17 | 0.0° | 0.1° |
| O04 | C03 | C02 | N01 | 14.7° | 180.0° |
| O04 | C03 | C02 | C06 | 110.5° | 60.0° |
| O04 | C03 | C02 | H8 | 129.8° | 60.0° |
| S20 | C19 | C18 | H13 | 120.3° | 120.0° |
| S20 | C19 | C18 | H14 | 120.3° | 120.0° |
| S20 | C19 | C18 | C16 | 71.9° | 175.0° |
| S20 | C19 | C18 | C21 | 174.9° | 65.0° |
| S20 | C19 | C18 | H12 | 50.9° | 55.1° |
| S20 | C19 | H13 | H14 | 119.0° | 120.0° |
| C03 | C02 | N01 | C06 | 126.8° | 120.0° |
| C03 | C02 | N01 | H8 | 114.5° | 120.0° |
| C03 | C02 | C06 | H8 | 119.7° | 120.0° |
| C03 | C02 | N01 | C16 | 141.2° | 85.0° |
| C03 | C02 | C06 | C07 | 32.6° | 175.0° |
| C03 | C02 | C06 | H9 | 88.7° | 65.0° |
| C03 | C02 | C06 | H10 | 153.9° | 55.0° |
| C03 | C02 | N01 | H15 | 38.8° | 94.9° |
| C02 | C03 | O04 | H17 | 177.1° | 180.0° |
| N01 | C02 | C06 | H8 | 119.1° | 120.0° |
| C02 | N01 | C16 | H15 | 180.0° | 179.9° |
| C02 | N01 | C16 | O17 | 177.8° | 0.0° |
| C02 | N01 | C16 | C18 | 2.3° | 180.0° |
| N01 | C02 | C06 | C07 | 88.6° | 65.0° |
| N01 | C02 | C06 | H9 | 150.1° | 55.0° |
| N01 | C02 | C06 | H10 | 32.7° | 175.0° |
| C06 | C02 | N01 | C16 | 91.9° | 155.0° |
| C02 | C06 | C07 | C11 | 47.8° | 94.9° |
| C02 | C06 | C07 | H9 | 121.3° | 120.1° |
| C02 | C06 | C07 | H10 | 121.3° | 120.0° |
| C02 | C06 | C07 | C08 | 133.2° | 85.0° |
| C02 | C06 | H9 | H10 | 115.9° | 120.0° |
| C06 | C02 | N01 | H15 | 88.1° | 25.0° |
| C19 | C18 | C16 | N01 | 108.5° | 180.0° |
| C19 | C18 | C16 | O17 | 71.5° | 0.0° |
| C19 | C18 | C16 | C21 | 116.2° | 120.1° |
| C19 | C18 | C16 | H12 | 123.0° | 120.0° |
| C19 | C18 | C21 | H12 | 124.2° | 120.0° |
| C19 | C18 | C21 | H1 | 180.0° | 60.0° |
| C19 | C18 | C21 | H2 | 60.0° | 180.0° |
| C19 | C18 | C21 | H3 | 60.0° | 59.9° |
| C18 | C19 | H13 | H14 | 119.0° | 120.0° |
| C18 | C19 | S20 | H18 | 180.0° | 180.0° |
| N01 | C16 | O17 | C18 | 179.9° | 180.0° |
| N01 | C16 | C18 | C21 | 135.3° | 60.0° |
| C16 | N01 | C02 | H8 | 26.7° | 35.0° |
| N01 | C16 | C18 | H12 | 14.4° | 60.0° |
| O17 | C16 | C18 | C21 | 44.7° | 120.0° |
| O17 | C16 | C18 | H12 | 165.5° | 120.0° |
| O17 | C16 | N01 | H15 | 2.2° | 180.0° |
| C16 | C18 | C21 | H12 | 120.9° | 120.0° |
| C16 | C18 | C21 | H1 | 65.1° | 60.1° |
| C16 | C18 | C21 | H2 | 174.9° | 60.0° |
| C16 | C18 | C21 | H3 | 54.9° | 180.0° |
| C16 | C18 | C19 | H13 | 167.7° | 55.0° |
| C16 | C18 | C19 | H14 | 48.4° | 65.0° |
| C18 | C16 | N01 | H15 | 177.8° | 0.0° |
| C18 | C21 | H1 | H2 | 120.0° | 120.0° |
| C18 | C21 | H1 | H3 | 120.0° | 120.0° |
| C18 | C21 | H2 | H3 | 120.0° | 120.0° |
| C21 | C18 | C19 | H13 | 54.6° | 175.0° |
| C21 | C18 | C19 | H14 | 64.8° | 55.0° |
| C07 | C11 | N10 | H11 | 180.0° | 179.9° |
| C11 | C07 | C06 | C08 | 179.0° | 179.9° |
| C07 | C11 | N10 | C09 | 0.5° | 0.1° |
| C11 | C07 | C08 | C09 | 0.4° | 0.1° |
| C11 | C07 | C08 | C15 | 179.5° | 179.0° |
| C11 | C07 | C06 | H9 | 169.1° | 145.0° |
| C11 | C07 | C06 | H10 | 73.5° | 25.1° |
| C07 | C11 | N10 | H16 | 179.5° | 180.0° |
| N10 | C11 | C07 | C06 | 179.7° | 180.0° |
| N10 | C11 | C07 | C08 | 0.5° | 0.1° |
| C11 | N10 | C09 | H16 | 180.0° | 179.9° |
| C11 | N10 | C09 | C08 | 0.2° | 0.0° |
| C11 | N10 | C09 | C12 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 179.6° | 180.0° |
| C06 | C07 | C08 | C15 | 1.3° | 0.9° |
| C07 | C06 | C02 | H8 | 152.3° | 55.0° |
| C07 | C06 | H9 | H10 | 115.9° | 119.9° |
| C06 | C07 | C11 | H11 | 0.3° | 0.1° |
| C07 | C08 | C09 | N10 | 0.1° | 0.0° |
| C07 | C08 | C09 | C15 | 179.2° | 179.2° |
| C07 | C08 | C09 | C12 | 179.6° | 180.0° |
| C07 | C08 | C15 | C14 | 179.2° | 179.5° |
| C07 | C08 | C15 | H7 | 0.8° | 0.5° |
| C08 | C07 | C06 | H9 | 11.9° | 35.1° |
| C08 | C07 | C06 | H10 | 105.5° | 155.0° |
| C08 | C07 | C11 | H11 | 179.5° | 180.0° |
| N10 | C09 | C08 | C12 | 179.8° | 180.0° |
| N10 | C09 | C08 | C15 | 179.4° | 179.2° |
| N10 | C09 | C12 | C13 | 179.6° | 179.5° |
| N10 | C09 | C12 | H6 | 0.4° | 0.5° |
| C09 | N10 | C11 | H11 | 179.6° | 179.9° |
| C09 | C08 | C15 | C14 | 0.2° | 0.5° |
| C08 | C09 | C12 | C13 | 0.1° | 0.5° |
| C08 | C09 | C12 | H6 | 179.9° | 179.5° |
| C09 | C08 | C15 | H7 | 179.8° | 179.5° |
| C08 | C09 | N10 | H16 | 179.8° | 180.0° |
| C15 | C08 | C09 | C12 | 0.4° | 0.8° |
| C08 | C15 | C14 | H7 | 180.0° | 179.9° |
| C08 | C15 | C14 | C13 | 0.3° | 0.0° |
| C08 | C15 | C14 | H4 | 179.7° | 179.8° |
| C09 | C12 | C13 | H6 | 180.0° | 180.0° |
| C09 | C12 | C13 | C14 | 0.3° | 0.0° |
| C09 | C12 | C13 | H5 | 179.7° | 180.0° |
| C12 | C09 | N10 | H16 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.3° |
| C15 | C14 | C13 | H4 | 180.0° | 179.8° |
| C15 | C14 | C13 | H5 | 179.5° | 179.8° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | H4 | 179.4° | 179.9° |
| C14 | C13 | C12 | H6 | 179.7° | 179.9° |
| C13 | C14 | C15 | H7 | 179.7° | 179.9° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H1 | C21 | C18 | H12 | 55.8° | 180.0° |
| H2 | C21 | C18 | H12 | 64.2° | 60.0° |
| H3 | C21 | C18 | H12 | 175.8° | 60.1° |
| H4 | C14 | C13 | H5 | 0.6° | 0.0° |
| H4 | C14 | C15 | H7 | 0.3° | 0.2° |
| H5 | C13 | C12 | H6 | 0.3° | 0.0° |
| H8 | C02 | C06 | H9 | 31.0° | 175.1° |
| H8 | C02 | C06 | H10 | 86.4° | 65.0° |
| H8 | C02 | N01 | H15 | 153.3° | 145.1° |
| H11 | C11 | N10 | H16 | 0.4° | 0.1° |
| H12 | C18 | C19 | H13 | 69.5° | 65.0° |
| H12 | C18 | C19 | H14 | 171.2° | 175.0° |
| H13 | C19 | S20 | H18 | 59.6° | 59.9° |
| H14 | C19 | S20 | H18 | 59.7° | 60.0° |
