8JQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O04 | sing | 1.45Å | 1.41Å | |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| O04 | C10 | sing | 1.35Å | 1.39Å | |
| O05 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | N04 | sing | 1.35Å | 1.39Å | |
| N04 | C09 | sing | 1.46Å | 1.45Å | |
| C09 | P01 | sing | 1.82Å | 1.82Å | |
| O03 | P01 | doub | 1.48Å | 1.52Å | |
| O01 | P01 | sing | 1.61Å | 1.50Å | |
| P01 | N01 | sing | 1.68Å | 1.66Å | |
| N01 | C01 | sing | 1.47Å | 1.47Å | |
| C07 | N02 | sing | 1.46Å | 1.45Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| N02 | C06 | sing | 1.35Å | 1.39Å | |
| C06 | O02 | doub | 1.21Å | 1.20Å | |
| C06 | C01 | sing | 1.51Å | 1.51Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C08 | N03 | sing | 1.47Å | 1.45Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C03 | C05 | sing | 1.53Å | 1.52Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| N01 | H8 | sing | 1.01Å | 1.00Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C05 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| N04 | H21 | sing | 0.97Å | 1.00Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| N03 | H28 | sing | 1.01Å | 1.00Å | |
| N03 | H29 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.8° | 120.0° |
| C16 | C17 | C12 | 119.8° | 120.0° |
| C17 | C16 | H6 | 119.6° | 120.0° |
| C16 | C17 | H22 | 120.1° | 120.0° |
| C16 | C15 | C14 | 118.4° | 120.0° |
| C16 | C15 | H5 | 120.8° | 119.9° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C17 | C12 | C11 | 121.1° | 119.9° |
| C17 | C12 | C13 | 118.0° | 120.0° |
| C12 | C17 | H22 | 120.1° | 120.0° |
| C15 | C14 | C13 | 122.1° | 120.0° |
| C15 | C14 | H4 | 118.9° | 120.0° |
| C14 | C15 | H5 | 120.8° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C12 | C11 | O04 | 110.1° | 109.5° |
| C12 | C11 | H1 | 109.3° | 109.5° |
| C12 | C11 | H2 | 109.3° | 109.4° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | H3 | 119.7° | 120.0° |
| C11 | O04 | C10 | 117.1° | 117.0° |
| O04 | C11 | H1 | 109.3° | 109.5° |
| O04 | C11 | H2 | 109.3° | 109.5° |
| C14 | C13 | H3 | 119.6° | 120.0° |
| C13 | C14 | H4 | 118.9° | 120.0° |
| O04 | C10 | O05 | 126.8° | 120.0° |
| O04 | C10 | N04 | 108.6° | 120.0° |
| O05 | C10 | N04 | 124.6° | 120.0° |
| C10 | N04 | C09 | 123.1° | 120.0° |
| C10 | N04 | H21 | 118.4° | 120.0° |
| N04 | C09 | P01 | 109.2° | 109.5° |
| N04 | C09 | H19 | 109.5° | 109.5° |
| N04 | C09 | H20 | 109.5° | 109.5° |
| C09 | N04 | H21 | 118.5° | 120.0° |
| C09 | P01 | O03 | 110.1° | 109.5° |
| C09 | P01 | O01 | 109.3° | 109.4° |
| C09 | P01 | N01 | 104.4° | 109.5° |
| P01 | C09 | H19 | 109.5° | 109.4° |
| P01 | C09 | H20 | 109.6° | 109.5° |
| O03 | P01 | O01 | 110.4° | 109.5° |
| O03 | P01 | N01 | 107.8° | 109.5° |
| O01 | P01 | N01 | 114.7° | 109.5° |
| P01 | O01 | H7 | 109.5° | 114.0° |
| P01 | N01 | C01 | 121.1° | 111.0° |
| P01 | N01 | H8 | 106.5° | 111.0° |
| N01 | C01 | C06 | 112.8° | 109.4° |
| N01 | C01 | C02 | 109.0° | 109.4° |
| C01 | N01 | H8 | 106.5° | 111.0° |
| N01 | C01 | H9 | 108.7° | 109.4° |
| N02 | C07 | C08 | 106.0° | 109.5° |
| C07 | N02 | C06 | 122.3° | 120.0° |
| C07 | N02 | H23 | 118.8° | 120.0° |
| N02 | C07 | H24 | 110.3° | 109.5° |
| N02 | C07 | H25 | 110.3° | 109.5° |
| C07 | C08 | N03 | 114.0° | 109.5° |
| C08 | C07 | H24 | 110.3° | 109.4° |
| C08 | C07 | H25 | 110.3° | 109.5° |
| C07 | C08 | H26 | 108.3° | 109.5° |
| C07 | C08 | H27 | 108.3° | 109.5° |
| N02 | C06 | O02 | 123.2° | 120.0° |
| N02 | C06 | C01 | 112.8° | 120.0° |
| C06 | N02 | H23 | 118.8° | 120.0° |
| O02 | C06 | C01 | 124.0° | 120.0° |
| C06 | C01 | C02 | 110.0° | 109.5° |
| C06 | C01 | H9 | 108.2° | 109.5° |
| C01 | C02 | C03 | 114.0° | 109.4° |
| C02 | C01 | H9 | 108.0° | 109.5° |
| C01 | C02 | H10 | 108.4° | 109.5° |
| C01 | C02 | H11 | 108.3° | 109.5° |
| N03 | C08 | H26 | 108.3° | 109.4° |
| N03 | C08 | H27 | 108.3° | 109.5° |
| C08 | N03 | H28 | 109.5° | 111.0° |
| C08 | N03 | H29 | 109.5° | 111.0° |
| C02 | C03 | C04 | 111.7° | 109.5° |
| C02 | C03 | C05 | 110.6° | 109.5° |
| C03 | C02 | H10 | 108.3° | 109.5° |
| C03 | C02 | H11 | 108.3° | 109.5° |
| C02 | C03 | H12 | 107.7° | 109.5° |
| C04 | C03 | C05 | 111.3° | 109.4° |
| C04 | C03 | H12 | 107.7° | 109.5° |
| C03 | C04 | H13 | 109.5° | 109.5° |
| C03 | C04 | H14 | 109.5° | 109.5° |
| C03 | C04 | H15 | 109.5° | 109.5° |
| C05 | C03 | H12 | 107.7° | 109.5° |
| C03 | C05 | H16 | 109.5° | 109.4° |
| C03 | C05 | H17 | 109.5° | 109.5° |
| C03 | C05 | H18 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H10 | C02 | H11 | 109.5° | 109.5° |
| H13 | C04 | H14 | 109.5° | 109.5° |
| H13 | C04 | H15 | 109.5° | 109.5° |
| H14 | C04 | H15 | 109.4° | 109.4° |
| H16 | C05 | H17 | 109.5° | 109.4° |
| H16 | C05 | H18 | 109.5° | 109.5° |
| H17 | C05 | H18 | 109.5° | 109.5° |
| H19 | C09 | H20 | 109.5° | 109.4° |
| H24 | C07 | H25 | 109.5° | 109.4° |
| H26 | C08 | H27 | 109.5° | 109.5° |
| H28 | N03 | H29 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H6 | 180.0° | 179.4° |
| C16 | C17 | C12 | H22 | 180.0° | 179.4° |
| C17 | C16 | C15 | C14 | 2.4° | 0.3° |
| C16 | C17 | C12 | C11 | 179.9° | 179.7° |
| C16 | C17 | C12 | C13 | 1.0° | 0.6° |
| C17 | C16 | C15 | H5 | 177.6° | 179.7° |
| C15 | C16 | C17 | C12 | 1.0° | 0.6° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.9° | 0.1° |
| C16 | C15 | C14 | H4 | 178.1° | 180.0° |
| C15 | C16 | C17 | H22 | 179.0° | 180.0° |
| C17 | C12 | C11 | C13 | 178.9° | 179.7° |
| C17 | C12 | C11 | O04 | 118.1° | 90.3° |
| C17 | C12 | C13 | C14 | 1.5° | 0.3° |
| C17 | C12 | C11 | H1 | 121.8° | 29.7° |
| C17 | C12 | C11 | H2 | 2.0° | 149.7° |
| C17 | C12 | C13 | H3 | 178.5° | 179.7° |
| C12 | C17 | C16 | H6 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | H6 | 177.6° | 179.7° |
| C12 | C11 | O04 | H1 | 120.1° | 120.0° |
| C12 | C11 | O04 | H2 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C11 | O04 | C10 | 109.4° | 180.0° |
| C12 | C11 | H1 | H2 | 119.7° | 120.0° |
| C11 | C12 | C13 | H3 | 0.4° | 0.0° |
| C11 | C12 | C17 | H22 | 0.1° | 0.3° |
| C13 | C12 | C11 | O04 | 60.8° | 90.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | H1 | 59.4° | 150.0° |
| C13 | C12 | C11 | H2 | 179.1° | 30.0° |
| C12 | C13 | C14 | H4 | 179.9° | 179.9° |
| C13 | C12 | C17 | H22 | 179.0° | 180.0° |
| C11 | O04 | C10 | O05 | 4.7° | 0.3° |
| C11 | O04 | C10 | N04 | 172.4° | 180.0° |
| O04 | C11 | H1 | H2 | 119.7° | 120.0° |
| C13 | C14 | C15 | H5 | 178.1° | 180.0° |
| O04 | C10 | O05 | N04 | 176.6° | 179.8° |
| O04 | C10 | N04 | C09 | 179.0° | 180.0° |
| C10 | O04 | C11 | H1 | 10.7° | 60.0° |
| C10 | O04 | C11 | H2 | 130.5° | 60.0° |
| O04 | C10 | N04 | H21 | 1.0° | 0.1° |
| O05 | C10 | N04 | C09 | 3.9° | 0.2° |
| O05 | C10 | N04 | H21 | 176.1° | 179.7° |
| C10 | N04 | C09 | H21 | 180.0° | 179.9° |
| C10 | N04 | C09 | P01 | 149.7° | 95.0° |
| C10 | N04 | C09 | H19 | 90.4° | 25.0° |
| C10 | N04 | C09 | H20 | 29.7° | 145.0° |
| N04 | C09 | P01 | H19 | 119.9° | 120.0° |
| N04 | C09 | P01 | H20 | 120.0° | 120.1° |
| N04 | C09 | P01 | O03 | 82.8° | 60.0° |
| N04 | C09 | P01 | O01 | 38.6° | 60.0° |
| N04 | C09 | P01 | N01 | 161.8° | 180.0° |
| N04 | C09 | H19 | H20 | 120.1° | 120.0° |
| C09 | P01 | O03 | O01 | 120.7° | 120.0° |
| C09 | P01 | O03 | N01 | 113.3° | 120.0° |
| C09 | P01 | O01 | N01 | 116.8° | 120.0° |
| C09 | P01 | N01 | C01 | 145.6° | 175.2° |
| C09 | P01 | O01 | H7 | 121.1° | 54.9° |
| C09 | P01 | N01 | H8 | 92.8° | 51.2° |
| P01 | C09 | H19 | H20 | 120.2° | 119.9° |
| P01 | C09 | N04 | H21 | 30.3° | 85.0° |
| O03 | P01 | O01 | N01 | 122.1° | 120.0° |
| O03 | P01 | N01 | C01 | 28.6° | 64.8° |
| O03 | P01 | O01 | H7 | 0.0° | 174.9° |
| O03 | P01 | N01 | H8 | 150.2° | 171.2° |
| O03 | P01 | C09 | H19 | 157.3° | 60.1° |
| O03 | P01 | C09 | H20 | 37.2° | 180.0° |
| O01 | P01 | N01 | C01 | 94.9° | 55.2° |
| O01 | P01 | N01 | H8 | 26.8° | 68.7° |
| O01 | P01 | C09 | H19 | 81.3° | 179.9° |
| O01 | P01 | C09 | H20 | 158.5° | 60.1° |
| P01 | N01 | C01 | H8 | 121.6° | 123.9° |
| P01 | N01 | C01 | C06 | 87.8° | 144.8° |
| P01 | N01 | C01 | C02 | 149.7° | 95.2° |
| N01 | P01 | O01 | H7 | 122.1° | 65.1° |
| P01 | N01 | C01 | H9 | 32.2° | 24.8° |
| N01 | P01 | C09 | H19 | 41.8° | 60.0° |
| N01 | P01 | C09 | H20 | 78.3° | 59.9° |
| N01 | C01 | C06 | N02 | 33.4° | 166.2° |
| N01 | C01 | C06 | O02 | 148.5° | 13.9° |
| N01 | C01 | C06 | C02 | 121.9° | 120.0° |
| N01 | C01 | C06 | H9 | 120.4° | 120.0° |
| N01 | C01 | C02 | H9 | 118.0° | 119.9° |
| N01 | C01 | C02 | C03 | 175.8° | 174.3° |
| N01 | C01 | C02 | H10 | 55.1° | 54.3° |
| N01 | C01 | C02 | H11 | 63.6° | 65.7° |
| N02 | C07 | C08 | H24 | 119.4° | 120.0° |
| N02 | C07 | C08 | H25 | 119.5° | 120.1° |
| C07 | N02 | C06 | H23 | 180.0° | 179.9° |
| C07 | N02 | C06 | O02 | 2.1° | 5.0° |
| C07 | N02 | C06 | C01 | 176.2° | 175.1° |
| N02 | C07 | C08 | N03 | 174.5° | 180.0° |
| N02 | C07 | H24 | H25 | 121.6° | 120.0° |
| N02 | C07 | C08 | H26 | 53.9° | 60.0° |
| N02 | C07 | C08 | H27 | 64.8° | 59.9° |
| C08 | C07 | N02 | C06 | 103.6° | 180.0° |
| C07 | C08 | N03 | H26 | 120.7° | 120.0° |
| C07 | C08 | N03 | H27 | 120.6° | 120.1° |
| C08 | C07 | N02 | H23 | 76.4° | 0.1° |
| C08 | C07 | H24 | H25 | 121.6° | 120.0° |
| C07 | C08 | H26 | H27 | 117.9° | 120.0° |
| C07 | C08 | N03 | H28 | 180.0° | 56.0° |
| C07 | C08 | N03 | H29 | 60.0° | 180.0° |
| N02 | C06 | O02 | C01 | 178.0° | 179.9° |
| N02 | C06 | C01 | C02 | 88.5° | 73.9° |
| N02 | C06 | C01 | H9 | 153.7° | 46.2° |
| C06 | N02 | C07 | H24 | 137.0° | 60.0° |
| C06 | N02 | C07 | H25 | 15.9° | 59.9° |
| O02 | C06 | C01 | C02 | 89.6° | 106.1° |
| O02 | C06 | C01 | H9 | 28.1° | 133.9° |
| O02 | C06 | N02 | H23 | 177.9° | 175.1° |
| C06 | C01 | C02 | H9 | 117.9° | 120.1° |
| C06 | C01 | C02 | C03 | 60.1° | 65.7° |
| C06 | C01 | N01 | H8 | 150.5° | 91.3° |
| C06 | C01 | C02 | H10 | 179.3° | 174.3° |
| C06 | C01 | C02 | H11 | 60.6° | 54.3° |
| C01 | C06 | N02 | H23 | 3.8° | 4.9° |
| C01 | C02 | C03 | H10 | 120.7° | 120.0° |
| C01 | C02 | C03 | H11 | 120.6° | 120.0° |
| C01 | C02 | C03 | C04 | 69.5° | 67.0° |
| C01 | C02 | C03 | C05 | 165.9° | 173.1° |
| C02 | C01 | N01 | H8 | 28.1° | 28.7° |
| C01 | C02 | H10 | H11 | 117.9° | 120.0° |
| C01 | C02 | C03 | H12 | 48.5° | 53.0° |
| N03 | C08 | C07 | H24 | 66.0° | 60.0° |
| N03 | C08 | C07 | H25 | 55.1° | 59.9° |
| N03 | C08 | H26 | H27 | 117.9° | 120.0° |
| C08 | N03 | H28 | H29 | 120.0° | 124.0° |
| C02 | C03 | C04 | C05 | 124.1° | 120.0° |
| C02 | C03 | C04 | H12 | 118.0° | 120.1° |
| C02 | C03 | C05 | H12 | 117.4° | 120.1° |
| C03 | C02 | C01 | H9 | 57.8° | 54.4° |
| C03 | C02 | H10 | H11 | 118.0° | 120.0° |
| C02 | C03 | C04 | H13 | 180.0° | 64.2° |
| C02 | C03 | C04 | H14 | 60.0° | 175.8° |
| C02 | C03 | C04 | H15 | 60.0° | 55.9° |
| C02 | C03 | C05 | H16 | 180.0° | 60.1° |
| C02 | C03 | C05 | H17 | 60.0° | 180.0° |
| C02 | C03 | C05 | H18 | 60.0° | 59.9° |
| C04 | C03 | C05 | H12 | 117.8° | 120.0° |
| C04 | C03 | C02 | H10 | 51.1° | 53.0° |
| C04 | C03 | C02 | H11 | 169.8° | 173.0° |
| C03 | C04 | H13 | H14 | 120.0° | 120.0° |
| C03 | C04 | H13 | H15 | 120.0° | 120.0° |
| C03 | C04 | H14 | H15 | 120.0° | 120.0° |
| C04 | C03 | C05 | H16 | 55.2° | 180.0° |
| C04 | C03 | C05 | H17 | 64.8° | 60.1° |
| C04 | C03 | C05 | H18 | 175.2° | 60.0° |
| C05 | C03 | C02 | H10 | 73.4° | 66.9° |
| C05 | C03 | C02 | H11 | 45.3° | 53.1° |
| C05 | C03 | C04 | H13 | 55.9° | 55.8° |
| C05 | C03 | C04 | H14 | 175.9° | 64.2° |
| C05 | C03 | C04 | H15 | 64.2° | 175.8° |
| C03 | C05 | H16 | H17 | 120.0° | 119.9° |
| C03 | C05 | H16 | H18 | 120.0° | 120.0° |
| C03 | C05 | H17 | H18 | 120.0° | 120.1° |
| H3 | C13 | C14 | H4 | 0.1° | 0.1° |
| H4 | C14 | C15 | H5 | 1.9° | 0.1° |
| H5 | C15 | C16 | H6 | 2.4° | 0.3° |
| H6 | C16 | C17 | H22 | 0.9° | 0.6° |
| H8 | N01 | C01 | H9 | 89.4° | 148.7° |
| H9 | C01 | C02 | H10 | 62.9° | 65.6° |
| H9 | C01 | C02 | H11 | 178.4° | 174.4° |
| H10 | C02 | C03 | H12 | 169.2° | 173.0° |
| H11 | C02 | C03 | H12 | 72.2° | 66.9° |
| H12 | C03 | C04 | H13 | 62.0° | 175.8° |
| H12 | C03 | C04 | H14 | 58.1° | 55.8° |
| H12 | C03 | C04 | H15 | 178.0° | 64.2° |
| H12 | C03 | C05 | H16 | 62.6° | 60.0° |
| H12 | C03 | C05 | H17 | 177.4° | 59.9° |
| H12 | C03 | C05 | H18 | 57.4° | 180.0° |
| H13 | C04 | H14 | H15 | 120.0° | 120.0° |
| H16 | C05 | H17 | H18 | 120.0° | 120.0° |
| H19 | C09 | N04 | H21 | 89.7° | 155.0° |
| H20 | C09 | N04 | H21 | 150.3° | 35.1° |
| H23 | N02 | C07 | H24 | 43.1° | 120.0° |
| H23 | N02 | C07 | H25 | 164.2° | 120.0° |
| H24 | C07 | C08 | H26 | 173.3° | 180.0° |
| H24 | C07 | C08 | H27 | 54.6° | 60.1° |
| H25 | C07 | C08 | H26 | 65.6° | 60.0° |
| H25 | C07 | C08 | H27 | 175.7° | 180.0° |
| H26 | C08 | N03 | H28 | 59.3° | 64.0° |
| H26 | C08 | N03 | H29 | 179.4° | 60.0° |
| H27 | C08 | N03 | H28 | 59.4° | 176.0° |
| H27 | C08 | N03 | H29 | 60.7° | 60.0° |
