0QY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| N20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.34Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.54Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.48Å | Aromatic |
| C21 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C26 | sing | 1.47Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C26 | C25 | doub | 1.40Å | 1.54Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.46Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | sing | 1.37Å | 1.48Å | Aromatic |
| N27 | C16 | doub | 1.30Å | 1.38Å | Aromatic |
| N27 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.55Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C09 | sing | 1.38Å | 1.49Å | Aromatic |
| C14 | C11 | doub | 1.39Å | 1.55Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.22Å | |
| C05 | N04 | sing | 1.49Å | 1.44Å | |
| C05 | C06 | sing | 1.54Å | 1.49Å | |
| N04 | C03 | sing | 1.49Å | 1.46Å | |
| C09 | N08 | sing | 1.40Å | 1.47Å | |
| C09 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
| C02 | N08 | sing | 1.35Å | 1.46Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.38Å | 1.48Å | Aromatic |
| C03 | C07 | sing | 1.54Å | 1.49Å | |
| C06 | C07 | sing | 1.54Å | 1.49Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| N04 | H2 | sing | 1.01Å | 1.00Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| N08 | H10 | sing | 0.97Å | 1.00Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N20 | C21 | 108.0° | 109.9° |
| N20 | C19 | C18 | 107.9° | 109.9° |
| N20 | C19 | H17 | 126.0° | 125.1° |
| C19 | N20 | H18 | 126.0° | 125.0° |
| N20 | C21 | C22 | 132.0° | 133.5° |
| N20 | C21 | C26 | 108.1° | 107.1° |
| C21 | N20 | H18 | 126.0° | 125.1° |
| C19 | C18 | C26 | 108.1° | 107.0° |
| C19 | C18 | C17 | 126.6° | 126.5° |
| C18 | C19 | H17 | 126.0° | 125.0° |
| C21 | C22 | C23 | 119.6° | 119.8° |
| C22 | C21 | C26 | 119.9° | 119.3° |
| C21 | C22 | H19 | 120.2° | 120.1° |
| C22 | C23 | C24 | 120.6° | 120.7° |
| C23 | C22 | H19 | 120.2° | 120.1° |
| C22 | C23 | H20 | 119.7° | 119.7° |
| C21 | C26 | C18 | 107.9° | 106.0° |
| C21 | C26 | C25 | 120.6° | 119.9° |
| C26 | C18 | C17 | 125.3° | 126.5° |
| C18 | C26 | C25 | 131.5° | 134.0° |
| C18 | C17 | C16 | 111.7° | 109.5° |
| C18 | C17 | H15 | 108.9° | 109.5° |
| C18 | C17 | H16 | 108.9° | 109.4° |
| C26 | C25 | C24 | 119.6° | 119.8° |
| C26 | C25 | H22 | 120.2° | 120.1° |
| C23 | C24 | C25 | 119.8° | 120.5° |
| C24 | C23 | H20 | 119.7° | 119.7° |
| C23 | C24 | H21 | 120.1° | 119.7° |
| C17 | C16 | N27 | 125.7° | 124.9° |
| C17 | C16 | N15 | 126.3° | 125.0° |
| C16 | C17 | H15 | 108.9° | 109.5° |
| C16 | C17 | H16 | 108.9° | 109.4° |
| C25 | C24 | H21 | 120.1° | 119.8° |
| C24 | C25 | H22 | 120.2° | 120.1° |
| C16 | N27 | C13 | 108.0° | 109.7° |
| N27 | C16 | N15 | 107.9° | 110.1° |
| N27 | C13 | C12 | 131.7° | 133.5° |
| N27 | C13 | C14 | 108.0° | 106.9° |
| C16 | N15 | C14 | 107.9° | 107.3° |
| C16 | N15 | H14 | 126.1° | 126.3° |
| C12 | C13 | C14 | 120.2° | 119.5° |
| C13 | C12 | C09 | 120.4° | 119.8° |
| C13 | C12 | H13 | 119.8° | 120.1° |
| C13 | C14 | N15 | 108.1° | 106.0° |
| C13 | C14 | C11 | 119.9° | 120.1° |
| N15 | C14 | C11 | 132.1° | 134.0° |
| C14 | N15 | H14 | 126.0° | 126.3° |
| C12 | C09 | N08 | 120.8° | 119.8° |
| C12 | C09 | C10 | 118.8° | 120.3° |
| C09 | C12 | H13 | 119.8° | 120.1° |
| C14 | C11 | C10 | 119.8° | 119.9° |
| C14 | C11 | H12 | 120.1° | 120.1° |
| O01 | C02 | N08 | 123.0° | 120.0° |
| O01 | C02 | C03 | 118.5° | 120.1° |
| N04 | C05 | C06 | 106.0° | 104.6° |
| C05 | N04 | C03 | 107.2° | 104.2° |
| C05 | N04 | H2 | 110.1° | 111.0° |
| N04 | C05 | H4 | 110.3° | 110.4° |
| N04 | C05 | H5 | 110.4° | 110.4° |
| C05 | C06 | C07 | 104.6° | 105.1° |
| C06 | C05 | H4 | 110.3° | 110.4° |
| C06 | C05 | H5 | 110.3° | 110.4° |
| C05 | C06 | H6 | 110.7° | 110.4° |
| C05 | C06 | H7 | 110.7° | 110.3° |
| N04 | C03 | C02 | 114.4° | 110.4° |
| N04 | C03 | C07 | 107.4° | 104.6° |
| N04 | C03 | H1 | 108.5° | 110.5° |
| C03 | N04 | H2 | 110.0° | 111.0° |
| N08 | C09 | C10 | 120.4° | 119.8° |
| C09 | N08 | C02 | 125.5° | 120.0° |
| C09 | N08 | H10 | 117.3° | 120.0° |
| C09 | C10 | C11 | 120.9° | 120.4° |
| C09 | C10 | H11 | 119.6° | 119.8° |
| N08 | C02 | C03 | 118.4° | 120.0° |
| C02 | N08 | H10 | 117.3° | 120.0° |
| C02 | C03 | C07 | 110.3° | 110.4° |
| C02 | C03 | H1 | 107.8° | 110.4° |
| C11 | C10 | H11 | 119.6° | 119.8° |
| C10 | C11 | H12 | 120.1° | 120.0° |
| C03 | C07 | C06 | 105.5° | 105.1° |
| C07 | C03 | H1 | 108.2° | 110.4° |
| C03 | C07 | H8 | 110.5° | 110.3° |
| C03 | C07 | H9 | 110.5° | 110.3° |
| C07 | C06 | H6 | 110.7° | 110.3° |
| C07 | C06 | H7 | 110.7° | 110.3° |
| C06 | C07 | H8 | 110.4° | 110.3° |
| C06 | C07 | H9 | 110.5° | 110.4° |
| H4 | C05 | H5 | 109.5° | 110.4° |
| H6 | C06 | H7 | 109.5° | 110.4° |
| H8 | C07 | H9 | 109.4° | 110.4° |
| H15 | C17 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N20 | C21 | H18 | 180.0° | 179.9° |
| N20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C19 | N20 | C21 | C22 | 179.9° | 180.0° |
| C19 | N20 | C21 | C26 | 0.1° | 0.0° |
| N20 | C19 | C18 | C26 | 0.3° | 0.0° |
| N20 | C19 | C18 | C17 | 179.6° | 179.7° |
| C21 | N20 | C19 | C18 | 0.3° | 0.0° |
| N20 | C21 | C22 | C26 | 179.8° | 179.9° |
| N20 | C21 | C22 | C23 | 179.9° | 179.9° |
| N20 | C21 | C26 | C18 | 0.1° | 0.0° |
| N20 | C21 | C26 | C25 | 180.0° | 180.0° |
| C21 | N20 | C19 | H17 | 179.7° | 180.0° |
| N20 | C21 | C22 | H19 | 0.1° | 0.1° |
| C19 | C18 | C26 | C21 | 0.2° | 0.0° |
| C19 | C18 | C26 | C17 | 179.3° | 179.7° |
| C19 | C18 | C26 | C25 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 96.3° | 94.6° |
| C19 | C18 | C17 | H15 | 24.0° | 145.3° |
| C19 | C18 | C17 | H16 | 143.3° | 25.3° |
| C18 | C19 | N20 | H18 | 179.7° | 179.9° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C22 | C21 | C26 | C18 | 179.8° | 180.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | N20 | H18 | 0.1° | 0.1° |
| C21 | C22 | C23 | H20 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.1° | 0.0° |
| C22 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H21 | 179.8° | 180.0° |
| C21 | C26 | C18 | C25 | 180.0° | 180.0° |
| C21 | C26 | C18 | C17 | 179.6° | 179.7° |
| C21 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C21 | N20 | H18 | 179.9° | 179.9° |
| C26 | C21 | C22 | H19 | 179.9° | 180.0° |
| C21 | C26 | C25 | H22 | 179.9° | 180.0° |
| C26 | C18 | C17 | C16 | 84.5° | 85.0° |
| C18 | C26 | C25 | C24 | 179.9° | 180.0° |
| C26 | C18 | C17 | H15 | 155.2° | 35.0° |
| C26 | C18 | C17 | H16 | 35.9° | 155.0° |
| C26 | C18 | C19 | H17 | 179.7° | 180.0° |
| C18 | C26 | C25 | H22 | 0.2° | 0.0° |
| C17 | C18 | C26 | C25 | 0.5° | 0.3° |
| C18 | C17 | C16 | H15 | 120.3° | 120.1° |
| C18 | C17 | C16 | H16 | 120.3° | 120.0° |
| C18 | C17 | C16 | N27 | 74.7° | 55.1° |
| C18 | C17 | C16 | N15 | 106.2° | 125.0° |
| C18 | C17 | H15 | H16 | 119.0° | 120.0° |
| C17 | C18 | C19 | H17 | 0.4° | 0.3° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H22 | 180.0° | 180.0° |
| C26 | C25 | C24 | H21 | 179.9° | 180.0° |
| C23 | C24 | C25 | H21 | 180.0° | 180.0° |
| C24 | C23 | C22 | H19 | 179.9° | 180.0° |
| C23 | C24 | C25 | H22 | 180.0° | 180.0° |
| C17 | C16 | N27 | N15 | 179.3° | 179.9° |
| C17 | C16 | N27 | C13 | 179.6° | 180.0° |
| C17 | C16 | N15 | C14 | 179.6° | 180.0° |
| C17 | C16 | N15 | H14 | 0.4° | 0.1° |
| C16 | C17 | H15 | H16 | 119.0° | 119.9° |
| C25 | C24 | C23 | H20 | 179.9° | 179.9° |
| C16 | N27 | C13 | C12 | 179.8° | 180.0° |
| C16 | N27 | C13 | C14 | 0.3° | 0.1° |
| N27 | C16 | N15 | C14 | 0.3° | 0.1° |
| N27 | C16 | N15 | H14 | 179.7° | 180.0° |
| N27 | C16 | C17 | H15 | 45.7° | 65.0° |
| N27 | C16 | C17 | H16 | 165.0° | 175.1° |
| C13 | N27 | C16 | N15 | 0.3° | 0.1° |
| N27 | C13 | C12 | C14 | 179.9° | 179.9° |
| N27 | C13 | C14 | N15 | 0.1° | 0.0° |
| N27 | C13 | C12 | C09 | 180.0° | 179.9° |
| N27 | C13 | C14 | C11 | 179.8° | 179.7° |
| N27 | C13 | C12 | H13 | 0.0° | 0.0° |
| C16 | N15 | C14 | C13 | 0.1° | 0.0° |
| C16 | N15 | C14 | H14 | 180.0° | 180.0° |
| C16 | N15 | C14 | C11 | 180.0° | 179.7° |
| N15 | C16 | C17 | H15 | 133.5° | 114.9° |
| N15 | C16 | C17 | H16 | 14.2° | 5.0° |
| C12 | C13 | C14 | N15 | 180.0° | 180.0° |
| C13 | C12 | C09 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C11 | 0.1° | 0.3° |
| C13 | C12 | C09 | N08 | 179.3° | 180.0° |
| C13 | C12 | C09 | C10 | 0.6° | 0.3° |
| C13 | C14 | N15 | C11 | 179.9° | 179.7° |
| C14 | C13 | C12 | C09 | 0.1° | 0.0° |
| C13 | C14 | C11 | C10 | 0.2° | 0.3° |
| C13 | C14 | C11 | H12 | 179.8° | 179.8° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| C13 | C14 | N15 | H14 | 179.9° | 180.0° |
| N15 | C14 | C11 | C10 | 179.7° | 179.9° |
| N15 | C14 | C11 | H12 | 0.3° | 0.1° |
| C12 | C09 | N08 | C10 | 178.7° | 179.7° |
| C12 | C09 | N08 | C02 | 22.8° | 33.7° |
| C12 | C09 | C10 | C11 | 0.9° | 0.4° |
| C12 | C09 | N08 | H10 | 157.2° | 146.3° |
| C12 | C09 | C10 | H11 | 179.1° | 179.7° |
| C14 | C11 | C10 | C09 | 0.7° | 0.1° |
| C14 | C11 | C10 | H12 | 180.0° | 180.0° |
| C14 | C11 | C10 | H11 | 179.3° | 180.0° |
| C11 | C14 | N15 | H14 | 0.0° | 0.3° |
| O01 | C02 | C03 | N04 | 48.2° | 15.2° |
| O01 | C02 | N08 | C09 | 1.8° | 5.2° |
| O01 | C02 | N08 | C03 | 179.6° | 179.7° |
| O01 | C02 | C03 | C07 | 73.0° | 99.9° |
| O01 | C02 | C03 | H1 | 169.0° | 137.7° |
| O01 | C02 | N08 | H10 | 178.2° | 174.8° |
| N04 | C05 | C06 | H4 | 119.4° | 118.8° |
| N04 | C05 | C06 | H5 | 119.5° | 118.8° |
| C05 | N04 | C03 | H2 | 119.7° | 119.5° |
| C05 | N04 | C03 | C02 | 110.9° | 158.3° |
| C05 | N04 | C03 | C07 | 11.9° | 39.5° |
| N04 | C05 | C06 | C07 | 31.1° | 23.9° |
| C05 | N04 | C03 | H1 | 128.7° | 79.3° |
| N04 | C05 | H4 | H5 | 121.6° | 122.4° |
| N04 | C05 | C06 | H6 | 88.1° | 142.7° |
| N04 | C05 | C06 | H7 | 150.4° | 95.1° |
| C06 | C05 | N04 | C03 | 26.8° | 39.5° |
| C05 | C06 | C07 | C03 | 23.3° | 0.0° |
| C05 | C06 | C07 | H6 | 119.2° | 118.9° |
| C05 | C06 | C07 | H7 | 119.2° | 118.9° |
| C06 | C05 | N04 | H2 | 146.4° | 80.1° |
| C06 | C05 | H4 | H5 | 121.6° | 122.4° |
| C05 | C06 | H6 | H7 | 122.3° | 122.2° |
| C05 | C06 | C07 | H8 | 96.1° | 118.9° |
| C05 | C06 | C07 | H9 | 142.7° | 118.9° |
| N04 | C03 | C02 | N08 | 131.4° | 165.1° |
| N04 | C03 | C02 | C07 | 121.3° | 115.2° |
| N04 | C03 | C02 | H1 | 120.8° | 122.5° |
| N04 | C03 | C07 | H1 | 117.0° | 118.9° |
| N04 | C03 | C07 | C06 | 7.5° | 23.8° |
| C03 | N04 | C05 | H4 | 146.2° | 79.3° |
| C03 | N04 | C05 | H5 | 92.7° | 158.3° |
| N04 | C03 | C07 | H8 | 111.9° | 95.0° |
| N04 | C03 | C07 | H9 | 126.9° | 142.8° |
| C09 | N08 | C02 | H10 | 180.0° | 180.0° |
| C09 | N08 | C02 | C03 | 178.5° | 174.4° |
| N08 | C09 | C10 | C11 | 179.6° | 180.0° |
| N08 | C09 | C10 | H11 | 0.4° | 0.0° |
| N08 | C09 | C12 | H13 | 0.7° | 0.0° |
| C10 | C09 | N08 | C02 | 155.8° | 146.6° |
| C09 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C09 | N08 | H10 | 24.1° | 33.4° |
| C09 | C10 | C11 | H12 | 179.3° | 179.9° |
| C10 | C09 | C12 | H13 | 179.4° | 179.7° |
| N08 | C02 | C03 | C07 | 107.3° | 79.7° |
| N08 | C02 | C03 | H1 | 10.6° | 42.6° |
| C02 | C03 | C07 | H1 | 117.7° | 122.4° |
| C02 | C03 | C07 | C06 | 132.8° | 142.6° |
| C02 | C03 | N04 | H2 | 8.8° | 38.7° |
| C02 | C03 | C07 | H8 | 13.4° | 23.7° |
| C02 | C03 | C07 | H9 | 107.8° | 98.5° |
| C03 | C02 | N08 | H10 | 1.5° | 5.5° |
| C03 | C07 | C06 | H8 | 119.4° | 118.9° |
| C03 | C07 | C06 | H9 | 119.4° | 118.9° |
| C07 | C03 | N04 | H2 | 131.6° | 80.1° |
| C03 | C07 | C06 | H6 | 95.9° | 118.9° |
| C03 | C07 | C06 | H7 | 142.5° | 118.9° |
| C03 | C07 | H8 | H9 | 121.8° | 122.1° |
| C06 | C07 | C03 | H1 | 109.5° | 95.0° |
| C07 | C06 | C05 | H4 | 150.6° | 94.9° |
| C07 | C06 | C05 | H5 | 88.3° | 142.7° |
| C07 | C06 | H6 | H7 | 122.2° | 122.2° |
| C06 | C07 | H8 | H9 | 121.8° | 122.3° |
| H1 | C03 | N04 | H2 | 111.7° | 161.1° |
| H1 | C03 | C07 | H8 | 131.2° | 146.1° |
| H1 | C03 | C07 | H9 | 9.9° | 23.9° |
| H2 | N04 | C05 | H4 | 94.2° | 161.1° |
| H2 | N04 | C05 | H5 | 26.9° | 38.7° |
| H4 | C05 | C06 | H6 | 31.4° | 23.9° |
| H4 | C05 | C06 | H7 | 90.2° | 146.1° |
| H5 | C05 | C06 | H6 | 152.5° | 98.5° |
| H5 | C05 | C06 | H7 | 30.9° | 23.7° |
| H6 | C06 | C07 | H8 | 144.7° | 122.2° |
| H6 | C06 | C07 | H9 | 23.4° | 0.0° |
| H7 | C06 | C07 | H8 | 23.1° | 0.0° |
| H7 | C06 | C07 | H9 | 98.1° | 122.2° |
| H11 | C10 | C11 | H12 | 0.7° | 0.0° |
| H17 | C19 | N20 | H18 | 0.3° | 0.1° |
| H19 | C22 | C23 | H20 | 0.1° | 0.0° |
| H20 | C23 | C24 | H21 | 0.2° | 0.0° |
| H21 | C24 | C25 | H22 | 0.1° | 0.0° |
