6OZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | S17 | sing | 1.71Å | 1.58Å | Aromatic |
| C14 | N13 | doub | 1.29Å | 1.43Å | Aromatic |
| S17 | C18 | sing | 1.76Å | 1.55Å | Aromatic |
| N13 | C15 | sing | 1.32Å | 1.56Å | Aromatic |
| C18 | C15 | doub | 1.35Å | 1.46Å | Aromatic |
| C18 | C12 | sing | 1.47Å | 1.51Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C21 | C03 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N09 | sing | 1.36Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C02 | N10 | doub | 1.31Å | 1.36Å | Aromatic |
| C03 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C20 | sing | 1.53Å | 1.49Å | |
| C01 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| N09 | N10 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| N09 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C14 | S17 | 128.8° | 124.8° |
| C19 | C14 | N13 | 121.0° | 124.8° |
| C14 | C19 | H10 | 109.5° | 109.5° |
| C14 | C19 | H11 | 109.4° | 109.5° |
| C14 | C19 | H12 | 109.5° | 109.5° |
| S17 | C14 | N13 | 110.2° | 110.4° |
| C14 | S17 | C18 | 102.8° | 90.3° |
| C14 | N13 | C15 | 109.1° | 117.3° |
| S17 | C18 | C15 | 111.2° | 107.8° |
| S17 | C18 | C12 | 124.1° | 126.1° |
| N13 | C15 | C18 | 106.7° | 114.2° |
| N13 | C15 | C16 | 123.8° | 122.9° |
| C15 | C18 | C12 | 124.6° | 126.1° |
| C18 | C15 | C16 | 129.5° | 123.0° |
| C18 | C12 | C11 | 125.4° | 126.4° |
| C18 | C12 | N09 | 125.1° | 126.5° |
| C15 | C16 | H7 | 109.5° | 109.5° |
| C15 | C16 | H8 | 109.5° | 109.5° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C21 | C03 | C02 | 110.3° | 109.5° |
| C21 | C03 | C01 | 113.6° | 109.5° |
| C21 | C03 | C20 | 109.4° | 109.5° |
| C03 | C21 | H16 | 109.5° | 109.4° |
| C03 | C21 | H17 | 109.5° | 109.5° |
| C03 | C21 | H18 | 109.5° | 109.4° |
| C12 | C11 | C02 | 107.1° | 107.6° |
| C11 | C12 | N09 | 109.3° | 107.1° |
| C12 | C11 | H6 | 126.4° | 126.2° |
| C11 | C02 | C03 | 126.2° | 125.6° |
| C11 | C02 | N10 | 107.8° | 108.7° |
| C02 | C11 | H6 | 126.4° | 126.2° |
| C12 | N09 | N10 | 106.7° | 107.8° |
| C12 | N09 | H5 | 126.6° | 126.1° |
| C05 | C04 | C01 | 120.0° | 120.0° |
| C04 | C05 | C06 | 121.0° | 120.0° |
| C05 | C04 | H1 | 120.0° | 120.0° |
| C04 | C05 | H2 | 119.5° | 120.1° |
| C04 | C01 | C03 | 123.9° | 120.0° |
| C04 | C01 | C08 | 118.7° | 120.0° |
| C01 | C04 | H1 | 120.0° | 120.0° |
| C05 | C06 | C07 | 119.4° | 120.0° |
| C06 | C05 | H2 | 119.5° | 119.9° |
| C05 | C06 | H3 | 120.3° | 120.0° |
| C03 | C02 | N10 | 126.0° | 125.7° |
| C02 | C03 | C01 | 103.9° | 109.5° |
| C02 | C03 | C20 | 108.8° | 109.5° |
| C02 | N10 | N09 | 109.0° | 108.8° |
| C01 | C03 | C20 | 110.7° | 109.5° |
| C03 | C01 | C08 | 117.4° | 120.0° |
| C03 | C20 | H13 | 109.5° | 109.5° |
| C03 | C20 | H14 | 109.5° | 109.5° |
| C03 | C20 | H15 | 109.5° | 109.5° |
| C01 | C08 | C07 | 120.9° | 120.0° |
| C01 | C08 | H19 | 119.5° | 120.0° |
| N10 | N09 | H5 | 126.6° | 126.1° |
| C06 | C07 | C08 | 120.0° | 120.0° |
| C07 | C06 | H3 | 120.3° | 120.0° |
| C06 | C07 | H4 | 120.0° | 120.0° |
| C08 | C07 | H4 | 120.0° | 120.0° |
| C07 | C08 | H19 | 119.6° | 120.0° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H12 | 109.4° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.4° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.4° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H18 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C14 | S17 | N13 | 179.6° | 180.0° |
| C19 | C14 | S17 | C18 | 179.6° | 180.0° |
| C19 | C14 | N13 | C15 | 179.9° | 179.9° |
| C14 | C19 | H10 | H11 | 120.0° | 120.1° |
| C14 | C19 | H10 | H12 | 120.0° | 120.0° |
| C14 | C19 | H11 | H12 | 120.0° | 120.0° |
| S17 | C14 | N13 | C15 | 0.3° | 0.1° |
| C14 | S17 | C18 | C15 | 0.3° | 0.2° |
| C14 | S17 | C18 | C12 | 178.3° | 179.9° |
| S17 | C14 | C19 | H10 | 0.0° | 90.0° |
| S17 | C14 | C19 | H11 | 120.0° | 150.0° |
| S17 | C14 | C19 | H12 | 120.0° | 30.0° |
| N13 | C14 | S17 | C18 | 0.0° | 0.0° |
| C14 | N13 | C15 | C18 | 0.4° | 0.2° |
| C14 | N13 | C15 | C16 | 179.9° | 180.0° |
| N13 | C14 | C19 | H10 | 179.6° | 90.0° |
| N13 | C14 | C19 | H11 | 59.6° | 30.0° |
| N13 | C14 | C19 | H12 | 60.4° | 150.0° |
| S17 | C18 | C15 | N13 | 0.4° | 0.2° |
| S17 | C18 | C15 | C12 | 178.5° | 180.0° |
| S17 | C18 | C15 | C16 | 179.9° | 180.0° |
| S17 | C18 | C12 | C11 | 19.3° | 35.0° |
| S17 | C18 | C12 | N09 | 156.3° | 144.8° |
| N13 | C15 | C18 | C16 | 179.5° | 179.8° |
| N13 | C15 | C18 | C12 | 178.1° | 179.8° |
| N13 | C15 | C16 | H7 | 0.0° | 90.3° |
| N13 | C15 | C16 | H8 | 120.0° | 29.8° |
| N13 | C15 | C16 | H9 | 120.0° | 149.8° |
| C15 | C18 | C12 | C11 | 162.4° | 145.0° |
| C15 | C18 | C12 | N09 | 22.1° | 35.2° |
| C18 | C15 | C16 | H7 | 179.3° | 90.0° |
| C18 | C15 | C16 | H8 | 59.4° | 150.0° |
| C18 | C15 | C16 | H9 | 60.6° | 30.0° |
| C12 | C18 | C15 | C16 | 1.4° | 0.0° |
| C18 | C12 | C11 | N09 | 176.1° | 179.9° |
| C18 | C12 | C11 | C02 | 178.4° | 180.0° |
| C18 | C12 | N09 | N10 | 177.8° | 179.9° |
| C18 | C12 | N09 | H5 | 2.2° | 0.0° |
| C18 | C12 | C11 | H6 | 1.6° | 0.0° |
| C15 | C16 | H7 | H8 | 120.0° | 120.1° |
| C15 | C16 | H7 | H9 | 120.0° | 120.0° |
| C15 | C16 | H8 | H9 | 120.0° | 120.0° |
| C21 | C03 | C02 | C11 | 60.6° | 74.9° |
| C21 | C03 | C01 | C04 | 15.6° | 174.5° |
| C21 | C03 | C02 | C01 | 122.1° | 120.0° |
| C21 | C03 | C02 | C20 | 119.9° | 120.0° |
| C21 | C03 | C02 | N10 | 122.2° | 105.4° |
| C21 | C03 | C01 | C20 | 123.5° | 120.0° |
| C21 | C03 | C01 | C08 | 162.9° | 5.2° |
| C21 | C03 | C20 | H13 | 180.0° | 180.0° |
| C21 | C03 | C20 | H14 | 60.0° | 60.0° |
| C21 | C03 | C20 | H15 | 60.0° | 60.0° |
| C03 | C21 | H16 | H17 | 120.0° | 120.0° |
| C03 | C21 | H16 | H18 | 120.0° | 119.9° |
| C03 | C21 | H17 | H18 | 120.0° | 119.9° |
| C12 | C11 | C02 | H6 | 180.0° | 180.0° |
| C12 | C11 | C02 | C03 | 179.7° | 180.0° |
| C12 | C11 | C02 | N10 | 2.0° | 0.3° |
| C11 | C12 | N09 | N10 | 1.7° | 0.0° |
| C11 | C12 | N09 | H5 | 178.3° | 179.8° |
| C02 | C11 | C12 | N09 | 2.3° | 0.2° |
| C11 | C02 | C03 | N10 | 177.3° | 179.7° |
| C11 | C02 | C03 | C01 | 61.6° | 165.1° |
| C11 | C02 | C03 | C20 | 179.5° | 45.1° |
| C11 | C02 | N10 | N09 | 1.0° | 0.3° |
| C12 | N09 | N10 | C02 | 0.4° | 0.2° |
| C12 | N09 | N10 | H5 | 180.0° | 179.8° |
| N09 | C12 | C11 | H6 | 177.7° | 179.8° |
| C05 | C04 | C01 | H1 | 180.0° | 179.9° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C05 | C04 | C01 | C03 | 179.6° | 179.7° |
| C05 | C04 | C01 | C08 | 1.1° | 0.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.0° |
| C04 | C05 | C06 | H3 | 179.6° | 180.0° |
| C01 | C04 | C05 | C06 | 1.0° | 0.0° |
| C04 | C01 | C03 | C02 | 135.4° | 65.4° |
| C04 | C01 | C03 | C08 | 178.4° | 179.8° |
| C04 | C01 | C03 | C20 | 108.0° | 54.6° |
| C04 | C01 | C08 | C07 | 0.7° | 0.0° |
| C01 | C04 | C05 | H2 | 179.0° | 179.9° |
| C04 | C01 | C08 | H19 | 179.3° | 179.9° |
| C05 | C06 | C07 | H3 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.0° | 0.1° |
| C06 | C05 | C04 | H1 | 179.0° | 180.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C02 | C03 | C01 | C20 | 116.6° | 120.0° |
| C02 | C03 | C01 | C08 | 43.0° | 114.8° |
| C03 | C02 | N10 | N09 | 178.7° | 180.0° |
| C03 | C02 | C11 | H6 | 0.3° | 0.0° |
| C02 | C03 | C20 | H13 | 59.5° | 60.0° |
| C02 | C03 | C20 | H14 | 179.6° | 180.0° |
| C02 | C03 | C20 | H15 | 60.5° | 60.0° |
| C02 | C03 | C21 | H16 | 180.0° | 60.0° |
| C02 | C03 | C21 | H17 | 60.0° | 180.0° |
| C02 | C03 | C21 | H18 | 60.0° | 60.0° |
| N10 | C02 | C03 | C01 | 115.7° | 14.6° |
| N10 | C02 | C03 | C20 | 2.3° | 134.6° |
| C02 | N10 | N09 | H5 | 179.6° | 180.0° |
| N10 | C02 | C11 | H6 | 178.0° | 179.7° |
| C03 | C01 | C08 | C07 | 179.2° | 179.8° |
| C03 | C01 | C04 | H1 | 0.4° | 0.2° |
| C01 | C03 | C20 | H13 | 54.1° | 60.0° |
| C01 | C03 | C20 | H14 | 66.0° | 60.0° |
| C01 | C03 | C20 | H15 | 174.0° | 180.0° |
| C01 | C03 | C21 | H16 | 63.8° | 180.0° |
| C01 | C03 | C21 | H17 | 56.2° | 60.0° |
| C01 | C03 | C21 | H18 | 176.2° | 60.0° |
| C03 | C01 | C08 | H19 | 0.8° | 0.3° |
| C20 | C03 | C01 | C08 | 73.6° | 125.2° |
| C03 | C20 | H13 | H14 | 120.0° | 120.0° |
| C03 | C20 | H13 | H15 | 120.0° | 120.1° |
| C03 | C20 | H14 | H15 | 120.0° | 120.0° |
| C20 | C03 | C21 | H16 | 60.4° | 60.0° |
| C20 | C03 | C21 | H17 | 179.5° | 60.0° |
| C20 | C03 | C21 | H18 | 59.5° | 180.0° |
| C01 | C08 | C07 | C06 | 0.1° | 0.1° |
| C01 | C08 | C07 | H19 | 180.0° | 179.9° |
| C08 | C01 | C04 | H1 | 178.8° | 180.0° |
| C01 | C08 | C07 | H4 | 179.9° | 180.0° |
| C06 | C07 | C08 | H4 | 180.0° | 180.0° |
| C07 | C06 | C05 | H2 | 179.6° | 180.0° |
| C06 | C07 | C08 | H19 | 179.9° | 180.0° |
| C08 | C07 | C06 | H3 | 179.9° | 180.0° |
| H1 | C04 | C05 | H2 | 1.0° | 0.0° |
| H2 | C05 | C06 | H3 | 0.4° | 0.1° |
| H3 | C06 | C07 | H4 | 0.0° | 0.0° |
| H4 | C07 | C08 | H19 | 0.2° | 0.0° |
| H7 | C16 | H8 | H9 | 120.0° | 119.9° |
| H10 | C19 | H11 | H12 | 120.0° | 119.9° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
