8QY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | N23 | sing | 1.47Å | 1.45Å | |
| C19 | O20 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | N23 | sing | 1.47Å | 1.45Å | |
| N23 | C14 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N12 | sing | 1.46Å | 1.45Å | |
| N12 | C02 | sing | 1.35Å | 1.45Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| C04 | C11 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C07 | S08 | sing | 1.76Å | 1.61Å | Aromatic |
| C07 | C06 | doub | 1.33Å | 1.43Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.62Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | C10 | sing | 1.38Å | 1.53Å | Aromatic |
| C09 | C10 | doub | 1.33Å | 1.43Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| N03 | H25 | sing | 0.97Å | 1.00Å | |
| N12 | H26 | sing | 0.97Å | 1.00Å | |
| O20 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C16 | 120.0° | 120.0° |
| C22 | C21 | C19 | 119.9° | 120.0° |
| C22 | C21 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | 120.0° | 120.0° |
| C22 | C16 | C15 | 119.8° | 120.0° |
| C22 | C16 | C17 | 120.1° | 120.1° |
| C16 | C22 | H18 | 120.0° | 120.0° |
| C21 | C19 | O20 | 120.0° | 120.1° |
| C21 | C19 | C18 | 120.1° | 119.9° |
| C19 | C21 | H17 | 120.0° | 120.0° |
| C16 | C15 | C14 | 112.6° | 109.5° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C16 | C15 | H13 | 108.7° | 109.5° |
| C16 | C15 | H14 | 108.7° | 109.5° |
| C15 | C14 | N23 | 110.5° | 109.5° |
| C15 | C14 | C13 | 109.0° | 109.5° |
| C15 | C14 | H12 | 108.9° | 109.5° |
| C14 | C15 | H13 | 108.7° | 109.4° |
| C14 | C15 | H14 | 108.7° | 109.4° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H15 | 120.0° | 120.0° |
| C24 | N23 | C25 | 109.1° | 111.0° |
| C24 | N23 | C14 | 110.4° | 111.0° |
| N23 | C24 | H19 | 109.5° | 109.5° |
| N23 | C24 | H20 | 109.5° | 109.5° |
| N23 | C24 | H21 | 109.5° | 109.5° |
| O20 | C19 | C18 | 119.9° | 120.1° |
| C19 | O20 | H28 | 109.5° | 114.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | H16 | 120.0° | 120.0° |
| C25 | N23 | C14 | 108.9° | 111.0° |
| N23 | C25 | H22 | 109.5° | 109.5° |
| N23 | C25 | H23 | 109.5° | 109.5° |
| N23 | C25 | H24 | 109.5° | 109.5° |
| N23 | C14 | C13 | 109.5° | 109.5° |
| N23 | C14 | H12 | 110.0° | 109.5° |
| C18 | C17 | H15 | 120.1° | 120.0° |
| C17 | C18 | H16 | 120.0° | 120.0° |
| C14 | C13 | N12 | 110.2° | 109.5° |
| C14 | C13 | H10 | 109.3° | 109.5° |
| C14 | C13 | H11 | 109.3° | 109.4° |
| C13 | C14 | H12 | 108.9° | 109.4° |
| C13 | N12 | C02 | 118.8° | 120.0° |
| N12 | C13 | H10 | 109.3° | 109.5° |
| N12 | C13 | H11 | 109.3° | 109.5° |
| C13 | N12 | H26 | 120.6° | 120.0° |
| N12 | C02 | O01 | 119.8° | 120.0° |
| N12 | C02 | N03 | 120.2° | 120.0° |
| C02 | N12 | H26 | 120.6° | 120.0° |
| O01 | C02 | N03 | 120.0° | 120.0° |
| C02 | N03 | C04 | 119.5° | 120.0° |
| C02 | N03 | H25 | 120.2° | 120.0° |
| N03 | C04 | C11 | 109.7° | 109.5° |
| N03 | C04 | C05 | 109.2° | 109.5° |
| N03 | C04 | H1 | 110.1° | 109.5° |
| C04 | N03 | H25 | 120.3° | 120.0° |
| C11 | C04 | C05 | 109.8° | 109.4° |
| C11 | C04 | H1 | 109.0° | 109.5° |
| C04 | C11 | H7 | 109.5° | 109.5° |
| C04 | C11 | H8 | 109.4° | 109.5° |
| C04 | C11 | H9 | 109.4° | 109.4° |
| C04 | C05 | C06 | 112.9° | 109.4° |
| C05 | C04 | H1 | 109.1° | 109.5° |
| C04 | C05 | H2 | 108.6° | 109.5° |
| C04 | C05 | H3 | 108.6° | 109.5° |
| S08 | C07 | C06 | 109.7° | 109.6° |
| C07 | S08 | C09 | 101.0° | 91.0° |
| S08 | C07 | H4 | 125.1° | 125.2° |
| C07 | C06 | C05 | 125.2° | 122.5° |
| C07 | C06 | C10 | 109.8° | 114.9° |
| C06 | C07 | H4 | 125.2° | 125.2° |
| S08 | C09 | C10 | 109.7° | 109.6° |
| S08 | C09 | H5 | 125.1° | 125.2° |
| C05 | C06 | C10 | 125.0° | 122.5° |
| C06 | C05 | H2 | 108.6° | 109.4° |
| C06 | C05 | H3 | 108.6° | 109.4° |
| C06 | C10 | C09 | 109.7° | 114.9° |
| C06 | C10 | H6 | 125.1° | 122.6° |
| C10 | C09 | H5 | 125.1° | 125.2° |
| C09 | C10 | H6 | 125.1° | 122.5° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.4° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H21 | 109.4° | 109.5° |
| H20 | C24 | H21 | 109.4° | 109.4° |
| H22 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H24 | 109.5° | 109.4° |
| H23 | C25 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C16 | H18 | 180.0° | 179.4° |
| C22 | C21 | C19 | H17 | 180.0° | 179.7° |
| C21 | C22 | C16 | C15 | 179.9° | 179.7° |
| C21 | C22 | C16 | C17 | 0.2° | 0.5° |
| C22 | C21 | C19 | O20 | 179.9° | 179.7° |
| C22 | C21 | C19 | C18 | 0.1° | 0.3° |
| C16 | C22 | C21 | C19 | 0.1° | 0.6° |
| C22 | C16 | C15 | C17 | 179.9° | 179.7° |
| C22 | C16 | C15 | C14 | 164.2° | 84.8° |
| C22 | C16 | C17 | C18 | 0.1° | 0.2° |
| C22 | C16 | C15 | H13 | 75.3° | 155.3° |
| C22 | C16 | C15 | H14 | 43.7° | 35.2° |
| C22 | C16 | C17 | H15 | 179.8° | 179.7° |
| C16 | C22 | C21 | H17 | 179.9° | 179.8° |
| C21 | C19 | O20 | C18 | 179.9° | 180.0° |
| C21 | C19 | C18 | C17 | 0.1° | 0.1° |
| C21 | C19 | C18 | H16 | 179.9° | 180.0° |
| C19 | C21 | C22 | H18 | 179.9° | 180.0° |
| C21 | C19 | O20 | H28 | 180.0° | 90.0° |
| C16 | C15 | C14 | H13 | 120.5° | 120.0° |
| C16 | C15 | C14 | H14 | 120.5° | 120.0° |
| C16 | C15 | C14 | N23 | 135.7° | 66.5° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 103.9° | 173.5° |
| C16 | C15 | C14 | H12 | 14.8° | 53.5° |
| C16 | C15 | H13 | H14 | 118.6° | 120.1° |
| C15 | C16 | C17 | H15 | 0.1° | 0.0° |
| C15 | C16 | C22 | H18 | 0.1° | 0.3° |
| C14 | C15 | C16 | C17 | 15.9° | 95.5° |
| C15 | C14 | N23 | C24 | 51.0° | 166.9° |
| C15 | C14 | N23 | C25 | 68.7° | 69.1° |
| C15 | C14 | N23 | C13 | 120.0° | 120.0° |
| C15 | C14 | N23 | H12 | 120.3° | 120.0° |
| C15 | C14 | C13 | H12 | 118.7° | 120.0° |
| C15 | C14 | C13 | N12 | 176.9° | 170.3° |
| C15 | C14 | C13 | H10 | 63.0° | 50.2° |
| C15 | C14 | C13 | H11 | 56.8° | 69.8° |
| C14 | C15 | H13 | H14 | 118.6° | 120.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C17 | C16 | C15 | H13 | 104.6° | 24.5° |
| C17 | C16 | C15 | H14 | 136.3° | 144.6° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C17 | C16 | C22 | H18 | 179.8° | 180.0° |
| C24 | N23 | C25 | C14 | 120.5° | 124.0° |
| C24 | N23 | C14 | C13 | 69.1° | 73.1° |
| C24 | N23 | C14 | H12 | 171.3° | 46.9° |
| N23 | C24 | H19 | H20 | 120.0° | 120.0° |
| N23 | C24 | H19 | H21 | 120.0° | 120.0° |
| N23 | C24 | H20 | H21 | 120.0° | 120.0° |
| C24 | N23 | C25 | H22 | 180.0° | 54.1° |
| C24 | N23 | C25 | H23 | 60.0° | 174.1° |
| C24 | N23 | C25 | H24 | 60.0° | 65.9° |
| O20 | C19 | C18 | C17 | 180.0° | 179.9° |
| O20 | C19 | C18 | H16 | 0.0° | 0.0° |
| O20 | C19 | C21 | H17 | 0.0° | 0.1° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C18 | C19 | C21 | H17 | 179.9° | 179.9° |
| C18 | C19 | O20 | H28 | 0.1° | 90.0° |
| C25 | N23 | C14 | C13 | 171.2° | 50.9° |
| C25 | N23 | C14 | H12 | 51.6° | 170.9° |
| C25 | N23 | C24 | H19 | 180.0° | 78.6° |
| C25 | N23 | C24 | H20 | 60.0° | 161.4° |
| C25 | N23 | C24 | H21 | 60.0° | 41.4° |
| N23 | C25 | H22 | H23 | 120.0° | 120.0° |
| N23 | C25 | H22 | H24 | 120.0° | 120.0° |
| N23 | C25 | H23 | H24 | 120.0° | 120.1° |
| N23 | C14 | C13 | H12 | 120.3° | 120.0° |
| N23 | C14 | C13 | N12 | 55.9° | 69.7° |
| N23 | C14 | C13 | H10 | 176.0° | 170.3° |
| N23 | C14 | C13 | H11 | 64.2° | 50.3° |
| N23 | C14 | C15 | H13 | 103.8° | 53.5° |
| N23 | C14 | C15 | H14 | 15.2° | 173.6° |
| C14 | N23 | C24 | H19 | 60.4° | 157.4° |
| C14 | N23 | C24 | H20 | 59.6° | 37.4° |
| C14 | N23 | C24 | H21 | 179.6° | 82.5° |
| C14 | N23 | C25 | H22 | 59.5° | 69.9° |
| C14 | N23 | C25 | H23 | 179.5° | 50.1° |
| C14 | N23 | C25 | H24 | 60.5° | 170.1° |
| C14 | C13 | N12 | H10 | 120.1° | 120.1° |
| C14 | C13 | N12 | H11 | 120.1° | 120.0° |
| C14 | C13 | N12 | C02 | 105.5° | 174.0° |
| C14 | C13 | H10 | H11 | 119.7° | 120.0° |
| C13 | C14 | C15 | H13 | 16.6° | 66.5° |
| C13 | C14 | C15 | H14 | 135.6° | 53.5° |
| C14 | C13 | N12 | H26 | 74.5° | 6.0° |
| C13 | N12 | C02 | H26 | 180.0° | 180.0° |
| C13 | N12 | C02 | O01 | 0.6° | 0.2° |
| C13 | N12 | C02 | N03 | 179.7° | 180.0° |
| N12 | C13 | H10 | H11 | 119.7° | 120.0° |
| N12 | C13 | C14 | H12 | 64.4° | 50.3° |
| N12 | C02 | O01 | N03 | 179.8° | 179.8° |
| N12 | C02 | N03 | C04 | 179.7° | 180.0° |
| C02 | N12 | C13 | H10 | 14.6° | 66.0° |
| C02 | N12 | C13 | H11 | 134.4° | 54.0° |
| N12 | C02 | N03 | H25 | 0.3° | 0.0° |
| O01 | C02 | N03 | C04 | 0.0° | 0.2° |
| O01 | C02 | N03 | H25 | 180.0° | 179.7° |
| O01 | C02 | N12 | H26 | 179.5° | 179.7° |
| C02 | N03 | C04 | H25 | 180.0° | 180.0° |
| C02 | N03 | C04 | C11 | 117.3° | 85.0° |
| C02 | N03 | C04 | C05 | 122.3° | 155.1° |
| C02 | N03 | C04 | H1 | 2.6° | 35.0° |
| N03 | C02 | N12 | H26 | 0.3° | 0.0° |
| N03 | C04 | C11 | C05 | 120.0° | 120.0° |
| N03 | C04 | C11 | H1 | 120.6° | 120.0° |
| N03 | C04 | C05 | H1 | 120.3° | 120.0° |
| N03 | C04 | C05 | C06 | 48.3° | 65.0° |
| N03 | C04 | C05 | H2 | 72.2° | 175.0° |
| N03 | C04 | C05 | H3 | 168.8° | 55.0° |
| N03 | C04 | C11 | H7 | 180.0° | 60.0° |
| N03 | C04 | C11 | H8 | 60.0° | 180.0° |
| N03 | C04 | C11 | H9 | 60.0° | 59.9° |
| C11 | C04 | C05 | H1 | 119.4° | 120.0° |
| C11 | C04 | C05 | C06 | 72.0° | 175.0° |
| C11 | C04 | C05 | H2 | 167.5° | 55.0° |
| C11 | C04 | C05 | H3 | 48.5° | 65.1° |
| C04 | C11 | H7 | H8 | 120.0° | 120.0° |
| C04 | C11 | H7 | H9 | 120.0° | 119.9° |
| C04 | C11 | H8 | H9 | 120.0° | 120.0° |
| C11 | C04 | N03 | H25 | 62.7° | 95.0° |
| C04 | C05 | C06 | C07 | 87.0° | 89.7° |
| C04 | C05 | C06 | H2 | 120.5° | 119.9° |
| C04 | C05 | C06 | H3 | 120.5° | 120.0° |
| C04 | C05 | C06 | C10 | 93.4° | 90.0° |
| C04 | C05 | H2 | H3 | 118.4° | 120.1° |
| C05 | C04 | C11 | H7 | 60.0° | 60.0° |
| C05 | C04 | C11 | H8 | 180.0° | 60.0° |
| C05 | C04 | C11 | H9 | 60.0° | 180.0° |
| C05 | C04 | N03 | H25 | 57.7° | 25.0° |
| S08 | C07 | C06 | H4 | 180.0° | 179.9° |
| S08 | C07 | C06 | C05 | 179.8° | 179.9° |
| S08 | C07 | C06 | C10 | 0.2° | 0.3° |
| C07 | S08 | C09 | C10 | 0.0° | 0.0° |
| C07 | S08 | C09 | H5 | 180.0° | 179.9° |
| C06 | C07 | S08 | C09 | 0.1° | 0.1° |
| C07 | C06 | C05 | C10 | 179.6° | 179.7° |
| C07 | C06 | C10 | C09 | 0.2° | 0.3° |
| C07 | C06 | C05 | H2 | 33.5° | 150.4° |
| C07 | C06 | C05 | H3 | 152.5° | 30.3° |
| C07 | C06 | C10 | H6 | 179.8° | 179.7° |
| S08 | C09 | C10 | C06 | 0.1° | 0.1° |
| S08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C09 | S08 | C07 | H4 | 179.9° | 179.9° |
| S08 | C09 | C10 | H6 | 179.9° | 179.8° |
| C05 | C06 | C10 | C09 | 179.8° | 180.0° |
| C06 | C05 | C04 | H1 | 168.6° | 55.0° |
| C06 | C05 | H2 | H3 | 118.4° | 120.0° |
| C05 | C06 | C07 | H4 | 0.1° | 0.1° |
| C05 | C06 | C10 | H6 | 0.1° | 0.0° |
| C06 | C10 | C09 | H6 | 180.0° | 180.0° |
| C10 | C06 | C05 | H2 | 146.1° | 30.0° |
| C10 | C06 | C05 | H3 | 27.2° | 150.0° |
| C10 | C06 | C07 | H4 | 179.8° | 179.8° |
| C06 | C10 | C09 | H5 | 179.9° | 179.9° |
| H1 | C04 | C05 | H2 | 48.1° | 64.9° |
| H1 | C04 | C05 | H3 | 70.9° | 175.0° |
| H1 | C04 | C11 | H7 | 59.4° | 180.0° |
| H1 | C04 | C11 | H8 | 60.6° | 60.0° |
| H1 | C04 | C11 | H9 | 179.4° | 60.1° |
| H1 | C04 | N03 | H25 | 177.4° | 145.0° |
| H5 | C09 | C10 | H6 | 0.1° | 0.1° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C14 | H12 | 55.7° | 69.7° |
| H10 | C13 | N12 | H26 | 165.4° | 114.0° |
| H11 | C13 | C14 | H12 | 175.5° | 170.3° |
| H11 | C13 | N12 | H26 | 45.6° | 126.0° |
| H12 | C14 | C15 | H13 | 135.3° | 173.5° |
| H12 | C14 | C15 | H14 | 105.7° | 66.4° |
| H15 | C17 | C18 | H16 | 0.0° | 0.0° |
| H17 | C21 | C22 | H18 | 0.1° | 0.3° |
| H19 | C24 | H20 | H21 | 120.0° | 120.0° |
| H22 | C25 | H23 | H24 | 120.0° | 120.0° |
