R38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | C08 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.38Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | C07 | sing | 1.46Å | 1.41Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.33Å | Aromatic |
| C07 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | C02 | sing | 1.53Å | 1.53Å | |
| C18 | C16 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| O17 | C16 | doub | 1.21Å | 1.19Å | |
| C16 | N01 | sing | 1.35Å | 1.45Å | |
| N01 | C02 | sing | 1.47Å | 1.47Å | |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C19 | S20 | sing | 1.81Å | 1.83Å | |
| C03 | O05 | doub | 1.21Å | 1.26Å | |
| C03 | O04 | sing | 1.34Å | 1.26Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| O04 | H3 | sing | 0.97Å | 0.95Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | 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 | |
| S20 | H15 | sing | 1.35Å | 1.30Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.3° | 120.7° |
| C13 | C14 | C15 | 119.8° | 120.5° |
| C14 | C13 | H9 | 119.9° | 119.7° |
| C13 | C14 | H10 | 120.1° | 119.7° |
| C13 | C12 | C09 | 119.9° | 119.8° |
| C13 | C12 | H8 | 120.0° | 120.1° |
| C12 | C13 | H9 | 119.8° | 119.7° |
| C14 | C15 | C08 | 119.8° | 119.8° |
| C15 | C14 | H10 | 120.1° | 119.8° |
| C14 | C15 | H11 | 120.1° | 120.1° |
| C12 | C09 | C08 | 119.6° | 119.4° |
| C12 | C09 | N10 | 131.6° | 133.5° |
| C09 | C12 | H8 | 120.0° | 120.1° |
| C21 | C18 | C16 | 111.9° | 109.5° |
| C21 | C18 | C19 | 109.2° | 109.4° |
| C21 | C18 | H12 | 109.5° | 109.5° |
| C18 | C21 | H16 | 109.5° | 109.5° |
| C18 | C21 | H17 | 109.5° | 109.5° |
| C18 | C21 | H18 | 109.5° | 109.5° |
| C15 | C08 | C09 | 120.5° | 119.9° |
| C15 | C08 | C07 | 133.0° | 134.0° |
| C08 | C15 | H11 | 120.1° | 120.1° |
| C08 | C09 | N10 | 108.7° | 107.1° |
| C09 | C08 | C07 | 106.5° | 106.1° |
| C09 | N10 | C11 | 109.7° | 109.8° |
| C09 | N10 | H6 | 125.1° | 125.0° |
| C08 | C07 | C11 | 106.3° | 107.0° |
| C08 | C07 | C06 | 124.5° | 126.5° |
| N10 | C11 | C07 | 108.8° | 110.0° |
| C11 | N10 | H6 | 125.2° | 125.2° |
| N10 | C11 | H7 | 125.6° | 125.0° |
| C11 | C07 | C06 | 129.2° | 126.5° |
| C07 | C11 | H7 | 125.6° | 125.0° |
| C07 | C06 | C02 | 116.9° | 109.5° |
| C07 | C06 | H4 | 107.6° | 109.5° |
| C07 | C06 | H5 | 107.6° | 109.5° |
| C06 | C02 | N01 | 105.9° | 109.5° |
| C06 | C02 | C03 | 110.0° | 109.5° |
| C06 | C02 | H2 | 110.2° | 109.5° |
| C02 | C06 | H4 | 107.6° | 109.5° |
| C02 | C06 | H5 | 107.6° | 109.5° |
| C16 | C18 | C19 | 107.1° | 109.5° |
| C18 | C16 | O17 | 119.9° | 120.0° |
| C18 | C16 | N01 | 116.0° | 120.0° |
| C16 | C18 | H12 | 109.6° | 109.5° |
| C18 | C19 | S20 | 113.5° | 109.5° |
| C19 | C18 | H12 | 109.4° | 109.4° |
| C18 | C19 | H13 | 108.5° | 109.4° |
| C18 | C19 | H14 | 108.5° | 109.5° |
| O17 | C16 | N01 | 124.1° | 120.0° |
| C16 | N01 | C02 | 126.8° | 120.0° |
| C16 | N01 | H1 | 116.6° | 120.0° |
| N01 | C02 | C03 | 109.6° | 109.4° |
| C02 | N01 | H1 | 116.6° | 120.0° |
| N01 | C02 | H2 | 111.0° | 109.5° |
| C02 | C03 | O05 | 121.2° | 120.0° |
| C02 | C03 | O04 | 120.9° | 120.0° |
| C03 | C02 | H2 | 110.1° | 109.5° |
| S20 | C19 | H13 | 108.4° | 109.5° |
| S20 | C19 | H14 | 108.4° | 109.5° |
| C19 | S20 | H15 | 102.0° | 103.0° |
| O05 | C03 | O04 | 117.9° | 120.0° |
| C03 | O04 | H3 | 109.5° | 117.0° |
| H4 | C06 | H5 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.4° | 109.4° |
| H16 | C21 | H18 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C09 | 0.0° | 0.0° |
| C13 | C14 | C15 | C08 | 0.3° | 0.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | H11 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C09 | H8 | 180.0° | 179.9° |
| C13 | C12 | C09 | C08 | 0.2° | 0.0° |
| C13 | C12 | C09 | N10 | 179.8° | 180.0° |
| C12 | C13 | C14 | H10 | 179.8° | 179.9° |
| C14 | C15 | C08 | H11 | 180.0° | 180.0° |
| C14 | C15 | C08 | C09 | 0.1° | 0.0° |
| C14 | C15 | C08 | C07 | 179.9° | 180.0° |
| C15 | C14 | C13 | H9 | 179.7° | 179.9° |
| C12 | C09 | C08 | C15 | 0.2° | 0.0° |
| C12 | C09 | C08 | N10 | 179.7° | 179.9° |
| C12 | C09 | C08 | C07 | 179.7° | 180.0° |
| C12 | C09 | N10 | C11 | 179.9° | 180.0° |
| C12 | C09 | N10 | H6 | 0.1° | 0.0° |
| C09 | C12 | C13 | H9 | 180.0° | 179.9° |
| C21 | C18 | C16 | C19 | 119.7° | 120.0° |
| C21 | C18 | C16 | H12 | 121.7° | 120.0° |
| C21 | C18 | C19 | H12 | 119.9° | 120.0° |
| C21 | C18 | C16 | O17 | 41.2° | 120.0° |
| C21 | C18 | C16 | N01 | 142.0° | 60.0° |
| C21 | C18 | C19 | S20 | 174.9° | 65.0° |
| C21 | C18 | C19 | H13 | 54.3° | 175.0° |
| C21 | C18 | C19 | H14 | 64.6° | 55.0° |
| C18 | C21 | H16 | H17 | 120.0° | 120.0° |
| C18 | C21 | H16 | H18 | 120.0° | 120.0° |
| C18 | C21 | H17 | H18 | 120.0° | 120.0° |
| C15 | C08 | C09 | C07 | 179.9° | 180.0° |
| C15 | C08 | C09 | N10 | 179.9° | 180.0° |
| C15 | C08 | C07 | C11 | 180.0° | 180.0° |
| C15 | C08 | C07 | C06 | 0.7° | 0.3° |
| C08 | C15 | C14 | H10 | 179.7° | 179.9° |
| C08 | C09 | N10 | C11 | 0.2° | 0.0° |
| C09 | C08 | C07 | C11 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 179.4° | 179.7° |
| C08 | C09 | N10 | H6 | 179.8° | 180.0° |
| C08 | C09 | C12 | H8 | 179.8° | 180.0° |
| C09 | C08 | C15 | H11 | 179.9° | 180.0° |
| N10 | C09 | C08 | C07 | 0.0° | 0.0° |
| C09 | N10 | C11 | H6 | 180.0° | 180.0° |
| C09 | N10 | C11 | C07 | 0.3° | 0.0° |
| C09 | N10 | C11 | H7 | 179.7° | 179.8° |
| N10 | C09 | C12 | H8 | 0.2° | 0.1° |
| C08 | C07 | C11 | N10 | 0.3° | 0.0° |
| C08 | C07 | C11 | C06 | 179.2° | 179.7° |
| C08 | C07 | C06 | C02 | 159.7° | 85.3° |
| C08 | C07 | C06 | H4 | 79.2° | 34.7° |
| C08 | C07 | C06 | H5 | 38.6° | 154.7° |
| C08 | C07 | C11 | H7 | 179.7° | 179.8° |
| C07 | C08 | C15 | H11 | 0.1° | 0.0° |
| N10 | C11 | C07 | H7 | 180.0° | 179.8° |
| N10 | C11 | C07 | C06 | 179.5° | 179.7° |
| C11 | C07 | C06 | C02 | 21.3° | 95.1° |
| C11 | C07 | C06 | H4 | 99.8° | 144.9° |
| C11 | C07 | C06 | H5 | 142.3° | 24.9° |
| C07 | C11 | N10 | H6 | 179.7° | 179.9° |
| C07 | C06 | C02 | H4 | 121.1° | 120.0° |
| C07 | C06 | C02 | H5 | 121.1° | 120.0° |
| C07 | C06 | C02 | N01 | 160.7° | 65.0° |
| C07 | C06 | C02 | C03 | 81.0° | 175.0° |
| C07 | C06 | C02 | H2 | 40.5° | 55.0° |
| C07 | C06 | H4 | H5 | 116.6° | 120.0° |
| C06 | C07 | C11 | H7 | 0.5° | 0.1° |
| C06 | C02 | N01 | C16 | 133.8° | 154.7° |
| C06 | C02 | N01 | C03 | 118.6° | 120.0° |
| C06 | C02 | N01 | H2 | 119.6° | 120.0° |
| C06 | C02 | C03 | H2 | 121.6° | 120.0° |
| C06 | C02 | C03 | O05 | 97.0° | 120.0° |
| C06 | C02 | C03 | O04 | 82.7° | 60.1° |
| C06 | C02 | N01 | H1 | 46.2° | 24.9° |
| C02 | C06 | H4 | H5 | 116.6° | 120.0° |
| C16 | C18 | C19 | H12 | 118.7° | 120.0° |
| C18 | C16 | O17 | N01 | 176.6° | 180.0° |
| C18 | C16 | N01 | C02 | 177.6° | 180.0° |
| C16 | C18 | C19 | S20 | 53.5° | 175.0° |
| C18 | C16 | N01 | H1 | 2.4° | 0.3° |
| C16 | C18 | C19 | H13 | 67.1° | 55.0° |
| C16 | C18 | C19 | H14 | 174.0° | 65.0° |
| C16 | C18 | C21 | H16 | 180.0° | 180.0° |
| C16 | C18 | C21 | H17 | 60.0° | 60.0° |
| C16 | C18 | C21 | H18 | 60.0° | 60.0° |
| C19 | C18 | C16 | O17 | 78.5° | 0.0° |
| C19 | C18 | C16 | N01 | 98.3° | 180.0° |
| C18 | C19 | S20 | H13 | 120.6° | 120.0° |
| C18 | C19 | S20 | H14 | 120.6° | 120.0° |
| C18 | C19 | H13 | H14 | 118.2° | 120.0° |
| C18 | C19 | S20 | H15 | 180.0° | 180.0° |
| C19 | C18 | C21 | H16 | 61.6° | 60.0° |
| C19 | C18 | C21 | H17 | 58.4° | 60.0° |
| C19 | C18 | C21 | H18 | 178.4° | 180.0° |
| O17 | C16 | N01 | C02 | 0.9° | 0.0° |
| O17 | C16 | N01 | H1 | 179.1° | 179.7° |
| O17 | C16 | C18 | H12 | 162.9° | 120.0° |
| C16 | N01 | C02 | H1 | 180.0° | 179.6° |
| C16 | N01 | C02 | C03 | 107.6° | 85.3° |
| C16 | N01 | C02 | H2 | 14.2° | 34.7° |
| N01 | C16 | C18 | H12 | 20.3° | 60.0° |
| N01 | C02 | C03 | H2 | 122.4° | 120.0° |
| N01 | C02 | C03 | O05 | 146.9° | 0.0° |
| N01 | C02 | C03 | O04 | 33.3° | 180.0° |
| N01 | C02 | C06 | H4 | 39.6° | 175.0° |
| N01 | C02 | C06 | H5 | 78.2° | 55.0° |
| C02 | C03 | O05 | O04 | 179.8° | 179.9° |
| C03 | C02 | N01 | H1 | 72.4° | 95.0° |
| C02 | C03 | O04 | H3 | 179.7° | 180.0° |
| C03 | C02 | C06 | H4 | 157.9° | 55.0° |
| C03 | C02 | C06 | H5 | 40.1° | 65.0° |
| S20 | C19 | C18 | H12 | 65.3° | 55.0° |
| S20 | C19 | H13 | H14 | 118.1° | 120.0° |
| O05 | C03 | C02 | H2 | 24.6° | 119.9° |
| O05 | C03 | O04 | H3 | 0.0° | 0.0° |
| O04 | C03 | C02 | H2 | 155.7° | 60.0° |
| H1 | N01 | C02 | H2 | 165.8° | 144.9° |
| H2 | C02 | C06 | H4 | 80.5° | 65.0° |
| H2 | C02 | C06 | H5 | 161.6° | 175.0° |
| H6 | N10 | C11 | H7 | 0.3° | 0.3° |
| H8 | C12 | C13 | H9 | 0.0° | 0.0° |
| H9 | C13 | C14 | H10 | 0.3° | 0.0° |
| H10 | C14 | C15 | H11 | 0.3° | 0.1° |
| H12 | C18 | C19 | H13 | 174.1° | 65.0° |
| H12 | C18 | C19 | H14 | 55.3° | 175.0° |
| H12 | C18 | C21 | H16 | 58.3° | 60.0° |
| H12 | C18 | C21 | H17 | 178.3° | 180.0° |
| H12 | C18 | C21 | H18 | 61.8° | 60.1° |
| H13 | C19 | S20 | H15 | 59.4° | 60.0° |
| H14 | C19 | S20 | H15 | 59.4° | 60.0° |
| H16 | C21 | H17 | H18 | 119.9° | 119.9° |
