9NK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| O01 | C05 | doub | 1.21Å | 1.16Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| O03 | C16 | doub | 1.21Å | 1.26Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.51Å | 1.60Å | |
| C14 | N01 | sing | 1.47Å | 1.49Å | |
| C05 | N01 | sing | 1.35Å | 1.44Å | |
| C05 | C03 | sing | 1.51Å | 1.58Å | |
| C15 | C11 | sing | 1.53Å | 1.50Å | |
| C16 | O02 | sing | 1.34Å | 1.26Å | |
| N01 | C13 | sing | 1.47Å | 1.44Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | S01 | sing | 1.81Å | 1.85Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.08Å | 1.08Å | |
| C07 | H17 | sing | 1.08Å | 1.08Å | |
| C08 | H18 | sing | 1.08Å | 1.08Å | |
| C09 | H19 | sing | 1.08Å | 1.08Å | |
| O02 | H20 | sing | 0.97Å | 0.95Å | |
| S01 | H21 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.0° | 120.0° |
| C09 | C08 | H18 | 120.0° | 120.0° |
| C08 | C09 | H19 | 120.0° | 120.0° |
| C09 | C10 | C01 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H19 | 120.0° | 120.0° |
| C08 | C07 | C06 | 120.0° | 120.0° |
| C08 | C07 | H17 | 120.0° | 120.1° |
| C07 | C08 | H18 | 120.0° | 120.0° |
| C10 | C01 | C06 | 120.0° | 120.0° |
| C10 | C01 | C02 | 120.0° | 120.0° |
| C01 | C10 | H1 | 120.0° | 120.0° |
| C07 | C06 | C01 | 120.0° | 120.0° |
| C07 | C06 | H16 | 120.0° | 120.0° |
| C06 | C07 | H17 | 120.0° | 120.0° |
| C06 | C01 | C02 | 120.0° | 120.0° |
| C01 | C06 | H16 | 120.0° | 120.0° |
| C01 | C02 | C03 | 109.5° | 109.5° |
| C01 | C02 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 109.5° | 109.5° |
| O01 | C05 | N01 | 115.7° | 120.0° |
| O01 | C05 | C03 | 123.6° | 120.0° |
| C02 | C03 | C05 | 110.8° | 109.5° |
| C02 | C03 | C04 | 110.8° | 109.4° |
| C03 | C02 | H11 | 109.4° | 109.5° |
| C03 | C02 | H12 | 109.4° | 109.5° |
| C02 | C03 | H13 | 110.7° | 109.5° |
| O03 | C16 | C14 | 120.0° | 120.0° |
| O03 | C16 | O02 | 120.0° | 120.0° |
| C15 | C14 | C16 | 110.7° | 109.5° |
| C15 | C14 | N01 | 108.7° | 108.8° |
| C14 | C15 | C11 | 112.6° | 109.3° |
| C15 | C14 | H8 | 106.6° | 109.6° |
| C14 | C15 | H9 | 108.7° | 109.5° |
| C14 | C15 | H10 | 108.7° | 109.5° |
| C16 | C14 | N01 | 117.6° | 109.6° |
| C14 | C16 | O02 | 120.0° | 120.0° |
| C16 | C14 | H8 | 105.7° | 109.6° |
| C14 | N01 | C05 | 121.0° | 120.7° |
| C14 | N01 | C13 | 124.2° | 118.7° |
| N01 | C14 | H8 | 106.9° | 109.7° |
| N01 | C05 | C03 | 120.3° | 120.0° |
| C05 | N01 | C13 | 114.7° | 120.6° |
| C05 | C03 | C04 | 103.7° | 109.5° |
| C05 | C03 | H13 | 110.0° | 109.5° |
| C15 | C11 | C12 | 113.4° | 109.6° |
| C15 | C11 | H2 | 108.5° | 109.5° |
| C15 | C11 | H3 | 108.5° | 109.4° |
| C11 | C15 | H9 | 108.7° | 109.5° |
| C11 | C15 | H10 | 108.7° | 109.5° |
| C16 | O02 | H20 | 109.5° | 117.0° |
| N01 | C13 | C12 | 119.2° | 108.8° |
| N01 | C13 | H6 | 107.0° | 109.6° |
| N01 | C13 | H7 | 107.0° | 109.7° |
| C03 | C04 | S01 | 112.1° | 109.5° |
| C04 | C03 | H13 | 110.7° | 109.4° |
| C03 | C04 | H14 | 108.8° | 109.4° |
| C03 | C04 | H15 | 108.8° | 109.4° |
| S01 | C04 | H14 | 108.8° | 109.5° |
| S01 | C04 | H15 | 108.8° | 109.5° |
| C04 | S01 | H21 | 102.0° | 103.0° |
| C13 | C12 | C11 | 114.3° | 109.3° |
| C13 | C12 | H4 | 108.3° | 109.5° |
| C13 | C12 | H5 | 108.2° | 109.5° |
| C12 | C13 | H6 | 107.0° | 109.5° |
| C12 | C13 | H7 | 107.0° | 109.6° |
| C12 | C11 | H2 | 108.5° | 109.4° |
| C12 | C11 | H3 | 108.5° | 109.5° |
| C11 | C12 | H4 | 108.2° | 109.5° |
| C11 | C12 | H5 | 108.2° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.6° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C02 | H12 | 109.5° | 109.5° |
| H14 | C04 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H19 | 180.0° | 179.3° |
| C09 | C08 | C07 | H18 | 180.0° | 179.7° |
| C08 | C09 | C10 | C01 | 0.0° | 0.6° |
| C09 | C08 | C07 | C06 | 0.0° | 0.4° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C07 | H17 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.0° | 0.7° |
| C09 | C10 | C01 | H1 | 180.0° | 179.7° |
| C09 | C10 | C01 | C06 | NaN° | 0.2° |
| C09 | C10 | C01 | C02 | 180.0° | 179.7° |
| C10 | C09 | C08 | H18 | 180.0° | 179.6° |
| C08 | C07 | C06 | H17 | 180.0° | 180.0° |
| C08 | C07 | C06 | C01 | 0.0° | 0.0° |
| C08 | C07 | C06 | H16 | 180.0° | 179.9° |
| C07 | C08 | C09 | H19 | 180.0° | 180.0° |
| C10 | C01 | C06 | C07 | 0.0° | 0.1° |
| C10 | C01 | C06 | C02 | 180.0° | 179.9° |
| C10 | C01 | C02 | C03 | 96.9° | 82.7° |
| C10 | C01 | C02 | H11 | 143.1° | 157.3° |
| C10 | C01 | C02 | H12 | 23.1° | 37.3° |
| C10 | C01 | C06 | H16 | 180.0° | 180.0° |
| C01 | C10 | C09 | H19 | 180.0° | 180.0° |
| C07 | C06 | C01 | H16 | 180.0° | 179.9° |
| C07 | C06 | C01 | C02 | 180.0° | 180.0° |
| C06 | C07 | C08 | H18 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 83.0° | 97.2° |
| C06 | C01 | C10 | H1 | 180.0° | 179.9° |
| C06 | C01 | C02 | H11 | 37.0° | 22.7° |
| C06 | C01 | C02 | H12 | 157.0° | 142.8° |
| C01 | C06 | C07 | H17 | 180.0° | 180.0° |
| C01 | C02 | C03 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 120.0° | 120.0° |
| C01 | C02 | C03 | C05 | 63.1° | 65.2° |
| C01 | C02 | C03 | C04 | 51.4° | 174.7° |
| C02 | C01 | C10 | H1 | 0.1° | 0.0° |
| C01 | C02 | H11 | H12 | 120.0° | 120.0° |
| C01 | C02 | C03 | H13 | 174.6° | 54.8° |
| C02 | C01 | C06 | H16 | 0.0° | 0.1° |
| O01 | C05 | C03 | C02 | 76.6° | 18.6° |
| O01 | C05 | N01 | C14 | 0.8° | 4.9° |
| O01 | C05 | N01 | C03 | 172.5° | 179.9° |
| O01 | C05 | N01 | C13 | 177.6° | 175.0° |
| O01 | C05 | C03 | C04 | 42.3° | 101.4° |
| O01 | C05 | C03 | H13 | 160.7° | 138.7° |
| C02 | C03 | C05 | N01 | 111.6° | 161.4° |
| C02 | C03 | C05 | C04 | 118.9° | 120.0° |
| C02 | C03 | C05 | H13 | 122.7° | 120.0° |
| C02 | C03 | C04 | H13 | 123.2° | 120.0° |
| C02 | C03 | C04 | S01 | 168.7° | 63.0° |
| C03 | C02 | H11 | H12 | 119.9° | 120.0° |
| C02 | C03 | C04 | H14 | 48.3° | 177.0° |
| C02 | C03 | C04 | H15 | 70.9° | 57.0° |
| O03 | C16 | C14 | C15 | 76.2° | 57.5° |
| O03 | C16 | C14 | O02 | 180.0° | 179.9° |
| O03 | C16 | C14 | N01 | 157.9° | 61.8° |
| O03 | C16 | C14 | H8 | 38.8° | 177.7° |
| O03 | C16 | O02 | H20 | 0.0° | 0.1° |
| C15 | C14 | C16 | N01 | 125.8° | 119.3° |
| C15 | C14 | C16 | H8 | 115.0° | 120.2° |
| C15 | C14 | N01 | H8 | 114.7° | 119.9° |
| C15 | C14 | N01 | C05 | 155.3° | 126.4° |
| C14 | C15 | C11 | H9 | 120.5° | 120.0° |
| C14 | C15 | C11 | H10 | 120.5° | 120.0° |
| C15 | C14 | C16 | O02 | 103.8° | 122.6° |
| C15 | C14 | N01 | C13 | 26.5° | 53.6° |
| C14 | C15 | C11 | C12 | 60.3° | 61.4° |
| C14 | C15 | C11 | H2 | 179.1° | 178.6° |
| C14 | C15 | C11 | H3 | 60.3° | 58.7° |
| C14 | C15 | H9 | H10 | 118.6° | 120.1° |
| C16 | C14 | N01 | H8 | 118.5° | 120.3° |
| C16 | C14 | N01 | C05 | 77.9° | 6.7° |
| C16 | C14 | C15 | C11 | 80.2° | 174.4° |
| C16 | C14 | N01 | C13 | 100.3° | 173.4° |
| C16 | C14 | C15 | H9 | 159.4° | 54.5° |
| C16 | C14 | C15 | H10 | 40.3° | 65.6° |
| C14 | C16 | O02 | H20 | 179.9° | 180.0° |
| C14 | N01 | C05 | C13 | 178.4° | 180.0° |
| C14 | N01 | C05 | C03 | 173.2° | 175.0° |
| N01 | C14 | C15 | C11 | 50.5° | 54.7° |
| N01 | C14 | C16 | O02 | 22.0° | 118.1° |
| C14 | N01 | C13 | C12 | 9.5° | 53.6° |
| C14 | N01 | C13 | H6 | 111.8° | 66.2° |
| C14 | N01 | C13 | H7 | 130.9° | 173.5° |
| N01 | C14 | C15 | H9 | 70.0° | 65.3° |
| N01 | C14 | C15 | H10 | 170.9° | 174.6° |
| N01 | C05 | C03 | C04 | 129.6° | 78.6° |
| C05 | N01 | C13 | C12 | 172.1° | 126.5° |
| C05 | N01 | C13 | H6 | 66.5° | 113.8° |
| C05 | N01 | C13 | H7 | 50.8° | 6.5° |
| C05 | N01 | C14 | H8 | 40.6° | 113.7° |
| N01 | C05 | C03 | H13 | 11.1° | 41.4° |
| C03 | C05 | N01 | C13 | 5.2° | 5.0° |
| C05 | C03 | C04 | H13 | 117.9° | 120.0° |
| C05 | C03 | C04 | S01 | 49.8° | 176.9° |
| C05 | C03 | C02 | H11 | 176.9° | 54.8° |
| C05 | C03 | C02 | H12 | 56.9° | 174.8° |
| C05 | C03 | C04 | H14 | 70.6° | 56.9° |
| C05 | C03 | C04 | H15 | 170.2° | 63.1° |
| C15 | C11 | C12 | C13 | 40.2° | 61.3° |
| C15 | C11 | C12 | H2 | 120.6° | 120.1° |
| C15 | C11 | C12 | H3 | 120.6° | 120.0° |
| C15 | C11 | H2 | H3 | 118.2° | 120.0° |
| C15 | C11 | C12 | H4 | 160.9° | 178.7° |
| C15 | C11 | C12 | H5 | 80.5° | 58.6° |
| C11 | C15 | C14 | H8 | 165.4° | 65.3° |
| C11 | C15 | H9 | H10 | 118.5° | 120.0° |
| O02 | C16 | C14 | H8 | 141.2° | 2.3° |
| N01 | C13 | C12 | H6 | 121.4° | 119.8° |
| N01 | C13 | C12 | H7 | 121.4° | 120.0° |
| N01 | C13 | C12 | C11 | 15.2° | 54.6° |
| N01 | C13 | C12 | H4 | 135.9° | 174.6° |
| N01 | C13 | C12 | H5 | 105.6° | 65.4° |
| N01 | C13 | H6 | H7 | 115.6° | 120.4° |
| C13 | N01 | C14 | H8 | 141.2° | 66.3° |
| C03 | C04 | S01 | H14 | 120.4° | 119.9° |
| C03 | C04 | S01 | H15 | 120.4° | 120.0° |
| C04 | C03 | C02 | H11 | 68.6° | 65.3° |
| C04 | C03 | C02 | H12 | 171.4° | 54.7° |
| C03 | C04 | H14 | H15 | 118.8° | 119.9° |
| C03 | C04 | S01 | H21 | 180.0° | 180.0° |
| S01 | C04 | C03 | H13 | 68.1° | 56.9° |
| S01 | C04 | H14 | H15 | 118.8° | 120.1° |
| C13 | C12 | C11 | H4 | 120.7° | 120.0° |
| C13 | C12 | C11 | H5 | 120.7° | 119.9° |
| C13 | C12 | C11 | H2 | 160.8° | 178.6° |
| C13 | C12 | C11 | H3 | 80.4° | 58.7° |
| C13 | C12 | H4 | H5 | 117.8° | 120.0° |
| C12 | C13 | H6 | H7 | 115.6° | 120.3° |
| C12 | C11 | H2 | H3 | 118.2° | 119.9° |
| C11 | C12 | H4 | H5 | 117.8° | 120.1° |
| C11 | C12 | C13 | H6 | 106.2° | 65.2° |
| C11 | C12 | C13 | H7 | 136.5° | 174.6° |
| C12 | C11 | C15 | H9 | 60.2° | 58.6° |
| C12 | C11 | C15 | H10 | 179.3° | 178.7° |
| H1 | C10 | C09 | H19 | 0.0° | 0.4° |
| H2 | C11 | C12 | H4 | 78.5° | 58.6° |
| H2 | C11 | C12 | H5 | 40.1° | 61.5° |
| H2 | C11 | C15 | H9 | 60.4° | 61.4° |
| H2 | C11 | C15 | H10 | 58.7° | 58.7° |
| H3 | C11 | C12 | H4 | 40.4° | 61.3° |
| H3 | C11 | C12 | H5 | 158.9° | 178.6° |
| H3 | C11 | C15 | H9 | 179.2° | 178.6° |
| H3 | C11 | C15 | H10 | 60.1° | 61.3° |
| H4 | C12 | C13 | H6 | 14.5° | 54.8° |
| H4 | C12 | C13 | H7 | 102.8° | 65.4° |
| H5 | C12 | C13 | H6 | 133.1° | 174.9° |
| H5 | C12 | C13 | H7 | 15.8° | 54.6° |
| H8 | C14 | C15 | H9 | 44.9° | 174.7° |
| H8 | C14 | C15 | H10 | 74.2° | 54.6° |
| H11 | C02 | C03 | H13 | 54.6° | 174.8° |
| H12 | C02 | C03 | H13 | 65.3° | 65.2° |
| H13 | C03 | C04 | H14 | 171.5° | 63.1° |
| H13 | C03 | C04 | H15 | 52.3° | 177.0° |
| H14 | C04 | S01 | H21 | 59.6° | 60.1° |
| H15 | C04 | S01 | H21 | 59.6° | 60.0° |
| H16 | C06 | C07 | H17 | 0.0° | 0.0° |
| H17 | C07 | C08 | H18 | 0.0° | 0.0° |
| H18 | C08 | C09 | H19 | 0.0° | 0.3° |
