OBM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | sing | 1.36Å | 1.36Å | |
| C01 | C06 | doub | 1.39Å | 1.35Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.34Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.35Å | Aromatic |
| C04 | C07 | sing | 1.47Å | 1.36Å | |
| C07 | C08 | doub | 1.36Å | 1.36Å | |
| C07 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | doub | 1.38Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.34Å | Aromatic |
| C10 | C08 | sing | 1.47Å | 1.35Å | |
| C10 | C15 | doub | 1.40Å | 1.35Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C16 | O03 | sing | 1.47Å | 1.41Å | |
| C16 | C17 | sing | 1.56Å | 1.54Å | |
| C13 | O02 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| O03 | C09 | sing | 1.47Å | 1.41Å | |
| C09 | C18 | sing | 1.56Å | 1.53Å | |
| C17 | C18 | sing | 1.55Å | 1.55Å | |
| C18 | S01 | sing | 1.81Å | 1.86Å | |
| O05 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | O04 | sing | 1.52Å | 1.66Å | |
| S01 | O06 | doub | 1.42Å | 1.45Å | |
| O04 | C19 | sing | 1.36Å | 1.36Å | |
| C20 | C19 | doub | 1.39Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.34Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.35Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.35Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.34Å | Aromatic |
| C22 | BR1 | sing | 1.89Å | 1.89Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| O02 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C06 | 121.5° | 119.9° |
| O01 | C01 | C02 | 121.1° | 119.9° |
| C01 | O01 | H5 | 109.5° | 114.0° |
| C06 | C01 | C02 | 117.3° | 120.2° |
| C01 | C06 | C05 | 121.3° | 120.1° |
| C01 | C06 | H4 | 119.3° | 119.9° |
| C01 | C02 | C03 | 120.8° | 120.1° |
| C01 | C02 | H1 | 119.6° | 119.9° |
| C06 | C05 | C04 | 122.2° | 119.9° |
| C06 | C05 | H3 | 118.9° | 120.1° |
| C05 | C06 | H4 | 119.4° | 120.0° |
| C02 | C03 | C04 | 123.2° | 119.9° |
| C03 | C02 | H1 | 119.6° | 120.0° |
| C02 | C03 | H2 | 118.4° | 120.1° |
| C05 | C04 | C03 | 115.2° | 119.8° |
| C05 | C04 | C07 | 123.0° | 120.1° |
| C04 | C05 | H3 | 118.9° | 120.1° |
| C03 | C04 | C07 | 121.8° | 120.1° |
| C04 | C03 | H2 | 118.4° | 120.0° |
| C04 | C07 | C08 | 135.2° | 127.0° |
| C04 | C07 | C16 | 122.1° | 127.0° |
| C08 | C07 | C16 | 102.7° | 105.9° |
| C07 | C08 | C10 | 137.4° | 127.0° |
| C07 | C08 | C09 | 104.4° | 106.0° |
| C07 | C16 | O03 | 104.9° | 100.5° |
| C07 | C16 | C17 | 105.5° | 105.1° |
| C07 | C16 | H12 | 113.7° | 115.6° |
| C12 | C11 | C10 | 121.6° | 119.8° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | H7 | 119.2° | 120.1° |
| C11 | C12 | H8 | 119.5° | 119.9° |
| C11 | C10 | C08 | 121.5° | 120.1° |
| C11 | C10 | C15 | 116.5° | 119.8° |
| C10 | C11 | H7 | 119.2° | 120.1° |
| C12 | C13 | O02 | 122.1° | 119.9° |
| C12 | C13 | C14 | 117.5° | 120.2° |
| C13 | C12 | H8 | 119.5° | 119.9° |
| C08 | C10 | C15 | 121.8° | 120.1° |
| C10 | C08 | C09 | 118.1° | 127.0° |
| C10 | C15 | C14 | 121.8° | 119.9° |
| C10 | C15 | H10 | 119.1° | 120.0° |
| C08 | C09 | O03 | 104.0° | 100.7° |
| C08 | C09 | C18 | 106.6° | 105.1° |
| C08 | C09 | H6 | 113.4° | 115.7° |
| O03 | C16 | C17 | 101.7° | 101.1° |
| C16 | O03 | C09 | 95.1° | 96.9° |
| O03 | C16 | H12 | 116.1° | 116.1° |
| C16 | C17 | C18 | 100.6° | 102.0° |
| C17 | C16 | H12 | 113.6° | 116.2° |
| C16 | C17 | H13 | 111.7° | 110.9° |
| C16 | C17 | H14 | 111.7° | 110.9° |
| O02 | C13 | C14 | 120.3° | 119.9° |
| C13 | O02 | H11 | 109.5° | 114.0° |
| C13 | C14 | C15 | 121.4° | 120.1° |
| C13 | C14 | H9 | 119.3° | 119.9° |
| C15 | C14 | H9 | 119.3° | 120.0° |
| C14 | C15 | H10 | 119.1° | 120.0° |
| O03 | C09 | C18 | 102.7° | 101.1° |
| O03 | C09 | H6 | 115.6° | 116.5° |
| C09 | C18 | C17 | 99.2° | 102.1° |
| C09 | C18 | S01 | 111.7° | 111.0° |
| C18 | C09 | H6 | 113.4° | 115.6° |
| C09 | C18 | H15 | 111.2° | 110.9° |
| C17 | C18 | S01 | 116.2° | 111.1° |
| C18 | C17 | H13 | 111.7° | 111.0° |
| C18 | C17 | H14 | 111.7° | 110.8° |
| C17 | C18 | H15 | 111.0° | 110.7° |
| C18 | S01 | O05 | 103.0° | 110.6° |
| C18 | S01 | O04 | 87.2° | 104.4° |
| C18 | S01 | O06 | 99.1° | 110.5° |
| S01 | C18 | H15 | 107.4° | 110.9° |
| O05 | S01 | O04 | 115.5° | 104.3° |
| O05 | S01 | O06 | 122.7° | 121.0° |
| O04 | S01 | O06 | 117.8° | 104.3° |
| S01 | O04 | C19 | 112.1° | 114.0° |
| O04 | C19 | C20 | 120.9° | 120.0° |
| O04 | C19 | C24 | 121.2° | 120.0° |
| C19 | C20 | C21 | 121.3° | 119.9° |
| C20 | C19 | C24 | 117.8° | 119.9° |
| C19 | C20 | H16 | 119.4° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.1° |
| C21 | C20 | H16 | 119.4° | 120.1° |
| C20 | C21 | H17 | 120.2° | 120.0° |
| C19 | C24 | C23 | 121.8° | 120.0° |
| C19 | C24 | H19 | 119.1° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.1° |
| C21 | C22 | BR1 | 120.0° | 120.0° |
| C22 | C21 | H17 | 120.2° | 119.9° |
| C24 | C23 | C22 | 119.3° | 120.0° |
| C24 | C23 | H18 | 120.3° | 120.0° |
| C23 | C24 | H19 | 119.1° | 120.1° |
| C23 | C22 | BR1 | 119.8° | 120.0° |
| C22 | C23 | H18 | 120.4° | 120.0° |
| H13 | C17 | H14 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C06 | C02 | 179.6° | 179.8° |
| O01 | C01 | C06 | C05 | 179.9° | 179.7° |
| O01 | C01 | C02 | C03 | 179.9° | 179.7° |
| O01 | C01 | C02 | H1 | 0.1° | 0.2° |
| O01 | C01 | C06 | H4 | 0.1° | 0.2° |
| C01 | C06 | C05 | H4 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.4° | 0.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C01 | C02 | H1 | 179.6° | 180.0° |
| C01 | C06 | C05 | H3 | 179.9° | 179.9° |
| C06 | C01 | O01 | H5 | 180.0° | 90.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C01 | C02 | C03 | H2 | 179.7° | 180.0° |
| C02 | C01 | C06 | H4 | 179.7° | 180.0° |
| C02 | C01 | O01 | H5 | 0.3° | 89.8° |
| C06 | C05 | C04 | H3 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C06 | C05 | C04 | C07 | 179.3° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 179.4° | 180.0° |
| C05 | C04 | C03 | C07 | 179.4° | 180.0° |
| C05 | C04 | C07 | C08 | 30.4° | 115.0° |
| C05 | C04 | C07 | C16 | 148.2° | 64.8° |
| C05 | C04 | C03 | H2 | 179.9° | 180.0° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C03 | C04 | C07 | C08 | 150.3° | 65.0° |
| C03 | C04 | C07 | C16 | 31.1° | 115.3° |
| C04 | C03 | C02 | H1 | 179.7° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C04 | C07 | C08 | C16 | 178.8° | 179.8° |
| C04 | C07 | C08 | C10 | 4.9° | 0.1° |
| C04 | C07 | C08 | C09 | 179.6° | 180.0° |
| C04 | C07 | C16 | O03 | 147.4° | 147.8° |
| C04 | C07 | C16 | C17 | 105.6° | 107.5° |
| C07 | C04 | C03 | H2 | 0.5° | 0.1° |
| C07 | C04 | C05 | H3 | 0.7° | 0.1° |
| C04 | C07 | C16 | H12 | 19.5° | 22.0° |
| C07 | C08 | C10 | C11 | 42.4° | 114.7° |
| C07 | C08 | C10 | C09 | 175.0° | 180.0° |
| C07 | C08 | C10 | C15 | 142.0° | 65.0° |
| C08 | C07 | C16 | O03 | 31.6° | 32.4° |
| C08 | C07 | C16 | C17 | 75.4° | 72.3° |
| C07 | C08 | C09 | O03 | 32.9° | 32.1° |
| C07 | C08 | C09 | C18 | 75.2° | 72.5° |
| C07 | C08 | C09 | H6 | 159.2° | 158.7° |
| C08 | C07 | C16 | H12 | 159.5° | 158.2° |
| C16 | C07 | C08 | C10 | 176.3° | 179.8° |
| C16 | C07 | C08 | C09 | 0.8° | 0.2° |
| C07 | C16 | O03 | C17 | 109.7° | 107.8° |
| C07 | C16 | O03 | H12 | 126.5° | 125.5° |
| C07 | C16 | C17 | H12 | 125.2° | 129.2° |
| C07 | C16 | O03 | C09 | 50.1° | 50.8° |
| C07 | C16 | C17 | C18 | 73.2° | 69.8° |
| C07 | C16 | C17 | H13 | 45.3° | 48.6° |
| C07 | C16 | C17 | H14 | 168.2° | 172.2° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C08 | 177.7° | 180.0° |
| C12 | C11 | C10 | C15 | 1.9° | 0.3° |
| C11 | C12 | C13 | O02 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C08 | C15 | 175.6° | 179.7° |
| C11 | C10 | C08 | C09 | 132.6° | 65.3° |
| C11 | C10 | C15 | C14 | 2.1° | 0.6° |
| C10 | C11 | C12 | H8 | 179.2° | 180.0° |
| C11 | C10 | C15 | H10 | 177.9° | 179.7° |
| C12 | C13 | O02 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | H7 | 179.2° | 179.9° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | O02 | H11 | 180.0° | 90.0° |
| C08 | C10 | C15 | C14 | 177.9° | 179.7° |
| C10 | C08 | C09 | O03 | 150.6° | 147.8° |
| C10 | C08 | C09 | C18 | 101.3° | 107.5° |
| C10 | C08 | C09 | H6 | 24.3° | 21.3° |
| C08 | C10 | C11 | H7 | 2.2° | 0.1° |
| C08 | C10 | C15 | H10 | 2.1° | 0.0° |
| C15 | C10 | C08 | C09 | 43.0° | 115.1° |
| C10 | C15 | C14 | C13 | 1.2° | 0.6° |
| C10 | C15 | C14 | H10 | 180.0° | 179.7° |
| C15 | C10 | C11 | H7 | 178.1° | 179.8° |
| C10 | C15 | C14 | H9 | 178.8° | 179.7° |
| C08 | C09 | O03 | C16 | 50.2° | 50.7° |
| C08 | C09 | O03 | C18 | 110.9° | 107.9° |
| C08 | C09 | O03 | H6 | 125.0° | 126.0° |
| C08 | C09 | C18 | H6 | 125.5° | 128.9° |
| C08 | C09 | C18 | C17 | 72.1° | 69.4° |
| C08 | C09 | C18 | S01 | 164.7° | 172.2° |
| C08 | C09 | C18 | H15 | 44.7° | 48.5° |
| O03 | C16 | C17 | H12 | 125.5° | 126.6° |
| C16 | O03 | C09 | C18 | 60.8° | 57.2° |
| O03 | C16 | C17 | C18 | 36.1° | 34.5° |
| C16 | O03 | C09 | H6 | 175.2° | 176.6° |
| O03 | C16 | C17 | H13 | 154.7° | 152.8° |
| O03 | C16 | C17 | H14 | 82.4° | 83.6° |
| C17 | C16 | O03 | C09 | 59.6° | 57.1° |
| C16 | C17 | C18 | C09 | 0.4° | 0.3° |
| C16 | C17 | C18 | H13 | 118.6° | 118.3° |
| C16 | C17 | C18 | H14 | 118.5° | 118.1° |
| C16 | C17 | C18 | S01 | 119.5° | 118.0° |
| C16 | C17 | H13 | H14 | 124.2° | 123.7° |
| C16 | C17 | C18 | H15 | 117.4° | 118.4° |
| O02 | C13 | C14 | C15 | 179.7° | 179.7° |
| O02 | C13 | C12 | H8 | 0.5° | 0.0° |
| O02 | C13 | C14 | H9 | 0.2° | 0.0° |
| C13 | C14 | C15 | H9 | 180.0° | 179.7° |
| C14 | C13 | C12 | H8 | 179.8° | 180.0° |
| C13 | C14 | C15 | H10 | 178.9° | 179.7° |
| C14 | C13 | O02 | H11 | 0.2° | 90.0° |
| O03 | C09 | C18 | H6 | 125.5° | 126.8° |
| O03 | C09 | C18 | C17 | 36.9° | 35.0° |
| O03 | C09 | C18 | S01 | 86.3° | 83.4° |
| C09 | O03 | C16 | H12 | 176.6° | 176.3° |
| O03 | C09 | C18 | H15 | 153.7° | 152.9° |
| C09 | C18 | C17 | S01 | 119.9° | 118.3° |
| C09 | C18 | C17 | H15 | 117.1° | 118.1° |
| C09 | C18 | S01 | H15 | 122.2° | 123.7° |
| C09 | C18 | S01 | O05 | 55.8° | 64.2° |
| C09 | C18 | S01 | O04 | 59.8° | 175.8° |
| C09 | C18 | S01 | O06 | 177.5° | 72.5° |
| C09 | C18 | C17 | H13 | 118.2° | 118.0° |
| C09 | C18 | C17 | H14 | 118.9° | 118.4° |
| C17 | C18 | S01 | H15 | 124.9° | 123.5° |
| C17 | C18 | S01 | O05 | 57.2° | 48.6° |
| C17 | C18 | S01 | O04 | 172.7° | 63.0° |
| C17 | C18 | S01 | O06 | 69.6° | 174.7° |
| C17 | C18 | C09 | H6 | 162.3° | 161.8° |
| C18 | C17 | C16 | H12 | 161.6° | 161.0° |
| C18 | C17 | H13 | H14 | 124.1° | 123.6° |
| C18 | S01 | O05 | O04 | 93.1° | 111.8° |
| C18 | S01 | O05 | O06 | 110.0° | 131.5° |
| C18 | S01 | O04 | O06 | 98.8° | 116.1° |
| C18 | S01 | O04 | C19 | 157.5° | 74.5° |
| S01 | C18 | C09 | H6 | 39.2° | 43.4° |
| S01 | C18 | C17 | H13 | 121.9° | 123.7° |
| S01 | C18 | C17 | H14 | 1.0° | 0.1° |
| O05 | S01 | O04 | O06 | 158.0° | 127.8° |
| O05 | S01 | O04 | C19 | 54.4° | 169.4° |
| O05 | S01 | C18 | H15 | 178.0° | 172.1° |
| S01 | O04 | C19 | C20 | 149.4° | 88.7° |
| S01 | O04 | C19 | C24 | 30.7° | 91.0° |
| O04 | S01 | C18 | H15 | 62.4° | 60.4° |
| O06 | S01 | O04 | C19 | 103.6° | 41.6° |
| O06 | S01 | C18 | H15 | 55.3° | 51.2° |
| O04 | C19 | C20 | C24 | 179.9° | 179.7° |
| O04 | C19 | C20 | C21 | 179.7° | 180.0° |
| O04 | C19 | C24 | C23 | 179.9° | 179.7° |
| O04 | C19 | C20 | H16 | 0.3° | 0.0° |
| O04 | C19 | C24 | H19 | 0.1° | 0.1° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.2° | 0.6° |
| C19 | C20 | C21 | H17 | 179.7° | 180.0° |
| C20 | C19 | C24 | H19 | 179.8° | 179.7° |
| C21 | C20 | C19 | C24 | 0.1° | 0.3° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | BR1 | 179.8° | 180.0° |
| C19 | C24 | C23 | H19 | 180.0° | 179.8° |
| C19 | C24 | C23 | C22 | 0.5° | 0.6° |
| C24 | C19 | C20 | H16 | 179.8° | 179.8° |
| C19 | C24 | C23 | H18 | 179.5° | 179.7° |
| C21 | C22 | C23 | C24 | 0.3° | 0.3° |
| C21 | C22 | C23 | BR1 | 179.8° | 180.0° |
| C22 | C21 | C20 | H16 | 179.7° | 180.0° |
| C21 | C22 | C23 | H18 | 179.7° | 180.0° |
| C24 | C23 | C22 | H18 | 180.0° | 179.7° |
| C24 | C23 | C22 | BR1 | 179.5° | 179.7° |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | H19 | 179.5° | 179.7° |
| BR1 | C22 | C21 | H17 | 0.2° | 0.1° |
| BR1 | C22 | C23 | H18 | 0.5° | 0.0° |
| H1 | C02 | C03 | H2 | 0.3° | 0.1° |
| H3 | C05 | C06 | H4 | 0.1° | 0.1° |
| H6 | C09 | C18 | H15 | 80.8° | 80.3° |
| H7 | C11 | C12 | H8 | 0.8° | 0.1° |
| H9 | C14 | C15 | H10 | 1.2° | 0.0° |
| H12 | C16 | C17 | H13 | 79.9° | 80.6° |
| H12 | C16 | C17 | H14 | 43.0° | 43.0° |
| H13 | C17 | C18 | H15 | 1.1° | 0.1° |
| H14 | C17 | C18 | H15 | 124.0° | 123.5° |
| H16 | C20 | C21 | H17 | 0.3° | 0.0° |
| H18 | C23 | C24 | H19 | 0.5° | 0.0° |
