OK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.42Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.54Å | |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | O10 | doub | 1.22Å | 1.23Å | |
| C09 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C12 | B17 | sing | 1.60Å | 1.67Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O16 | sing | 1.35Å | 1.47Å | |
| C15 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| O16 | B17 | sing | 1.36Å | 1.42Å | |
| B17 | O18 | sing | 1.37Å | 1.68Å | |
| B17 | O19 | sing | 1.37Å | 1.66Å | |
| C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C24 | sing | 1.47Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | O25 | doub | 1.22Å | 1.26Å | |
| C24 | O26 | sing | 1.35Å | 1.26Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 109.8° | 109.5° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| N01 | C02 | H021 | 109.4° | 109.5° |
| N01 | C02 | H022 | 109.4° | 109.5° |
| C02 | C03 | C04 | 120.5° | 119.9° |
| C02 | C03 | C08 | 120.1° | 119.9° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C03 | C02 | H022 | 109.4° | 109.5° |
| C04 | C03 | C08 | 119.5° | 120.3° |
| C03 | C04 | C05 | 120.2° | 120.2° |
| C03 | C04 | H04 | 119.9° | 119.9° |
| C03 | C08 | C07 | 119.4° | 120.1° |
| C03 | C08 | H08 | 120.3° | 119.9° |
| C04 | C05 | C06 | 120.3° | 119.8° |
| C05 | C04 | H04 | 119.9° | 119.9° |
| C04 | C05 | H05 | 119.9° | 120.1° |
| C05 | C06 | C07 | 118.5° | 119.7° |
| C05 | C06 | C09 | 119.6° | 120.1° |
| C06 | C05 | H05 | 119.9° | 120.1° |
| C07 | C06 | C09 | 121.6° | 120.2° |
| C06 | C07 | C08 | 122.0° | 119.9° |
| C06 | C07 | H07 | 119.0° | 120.1° |
| C06 | C09 | O10 | 120.4° | 120.0° |
| C06 | C09 | N11 | 121.8° | 120.0° |
| C07 | C08 | H08 | 120.3° | 119.9° |
| C08 | C07 | H07 | 119.0° | 120.1° |
| O10 | C09 | N11 | 117.8° | 120.0° |
| C09 | N11 | C12 | 120.9° | 120.0° |
| C09 | N11 | H11 | 119.6° | 120.0° |
| N11 | C12 | C13 | 118.4° | 109.9° |
| N11 | C12 | B17 | 101.3° | 109.8° |
| C12 | N11 | H11 | 119.6° | 120.0° |
| N11 | C12 | H12 | 108.2° | 109.8° |
| C13 | C12 | B17 | 114.4° | 107.6° |
| C12 | C13 | C14 | 111.6° | 109.1° |
| C13 | C12 | H12 | 107.9° | 109.8° |
| C12 | C13 | H131 | 108.9° | 109.5° |
| C12 | C13 | H132 | 108.9° | 109.5° |
| C12 | B17 | O16 | 114.6° | 108.6° |
| C12 | B17 | O18 | 111.3° | 109.6° |
| C12 | B17 | O19 | 112.9° | 109.6° |
| B17 | C12 | H12 | 105.8° | 109.9° |
| C13 | C14 | C15 | 121.3° | 121.6° |
| C13 | C14 | C23 | 117.7° | 118.3° |
| C14 | C13 | H131 | 108.9° | 109.6° |
| C14 | C13 | H132 | 108.9° | 109.5° |
| C15 | C14 | C23 | 121.0° | 120.1° |
| C14 | C15 | O16 | 119.3° | 123.0° |
| C14 | C15 | C20 | 121.0° | 119.3° |
| C14 | C23 | C22 | 118.6° | 120.8° |
| C14 | C23 | H23 | 120.7° | 119.6° |
| O16 | C15 | C20 | 119.7° | 117.7° |
| C15 | O16 | B17 | 109.7° | 116.6° |
| C15 | C20 | C21 | 118.8° | 120.0° |
| C15 | C20 | C24 | 119.0° | 120.0° |
| O16 | B17 | O18 | 106.0° | 109.6° |
| O16 | B17 | O19 | 104.3° | 109.6° |
| O18 | B17 | O19 | 107.3° | 109.8° |
| B17 | O18 | H18 | 109.5° | 114.0° |
| B17 | O19 | H19 | 109.5° | 114.0° |
| C21 | C20 | C24 | 122.1° | 120.0° |
| C20 | C21 | C22 | 120.3° | 119.8° |
| C20 | C21 | H21 | 119.8° | 120.1° |
| C20 | C24 | O25 | 116.6° | 120.0° |
| C20 | C24 | O26 | 124.0° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C22 | C21 | H21 | 119.8° | 120.1° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | H23 | 120.7° | 119.6° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| O25 | C24 | O26 | 119.2° | 120.0° |
| C24 | O26 | H26 | 109.5° | 117.0° |
| H011 | N01 | H012 | 109.5° | 111.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H021 | 120.0° | 120.0° |
| N01 | C02 | C03 | H022 | 120.0° | 120.0° |
| N01 | C02 | C03 | C04 | 86.2° | 90.0° |
| N01 | C02 | C03 | C08 | 93.4° | 90.2° |
| C02 | N01 | H011 | H012 | 120.0° | 123.9° |
| N01 | C02 | H021 | H022 | 119.8° | 120.0° |
| C02 | C03 | C04 | C08 | 179.6° | 179.8° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C02 | C03 | C08 | C07 | 179.5° | 179.8° |
| C03 | C02 | N01 | H011 | 180.0° | 180.0° |
| C03 | C02 | N01 | H012 | 60.0° | 56.1° |
| C03 | C02 | H021 | H022 | 119.8° | 120.0° |
| C02 | C03 | C04 | H04 | 0.3° | 0.0° |
| C02 | C03 | C08 | H08 | 0.5° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.4° | 0.1° |
| C04 | C03 | C08 | C07 | 0.1° | 0.4° |
| C04 | C03 | C02 | H021 | 33.9° | 30.0° |
| C04 | C03 | C02 | H022 | 153.8° | 150.0° |
| C04 | C03 | C08 | H08 | 179.9° | 179.8° |
| C03 | C04 | C05 | H05 | 178.6° | 180.0° |
| C08 | C03 | C04 | C05 | 0.1° | 0.2° |
| C03 | C08 | C07 | C06 | 1.9° | 0.4° |
| C03 | C08 | C07 | H08 | 180.0° | 179.8° |
| C08 | C03 | C02 | H021 | 146.5° | 149.8° |
| C08 | C03 | C02 | H022 | 26.6° | 29.8° |
| C08 | C03 | C04 | H04 | 179.9° | 179.8° |
| C03 | C08 | C07 | H07 | 178.1° | 179.7° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 3.1° | 0.1° |
| C04 | C05 | C06 | C09 | 177.9° | 180.0° |
| C05 | C06 | C07 | C09 | 174.7° | 179.9° |
| C05 | C06 | C07 | C08 | 3.4° | 0.1° |
| C05 | C06 | C09 | O10 | 17.4° | 0.0° |
| C05 | C06 | C09 | N11 | 159.1° | 180.0° |
| C06 | C05 | C04 | H04 | 178.6° | 179.9° |
| C05 | C06 | C07 | H07 | 176.6° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C07 | C06 | C09 | O10 | 168.0° | 179.9° |
| C07 | C06 | C09 | N11 | 15.5° | 0.0° |
| C06 | C07 | C08 | H08 | 178.1° | 179.8° |
| C07 | C06 | C05 | H05 | 176.9° | 179.9° |
| C09 | C06 | C07 | C08 | 178.1° | 179.8° |
| C06 | C09 | O10 | N11 | 176.7° | 180.0° |
| C06 | C09 | N11 | C12 | 174.4° | 180.0° |
| C09 | C06 | C05 | H05 | 2.1° | 0.0° |
| C09 | C06 | C07 | H07 | 2.0° | 0.1° |
| C06 | C09 | N11 | H11 | 5.6° | 0.1° |
| O10 | C09 | N11 | C12 | 2.3° | 0.0° |
| O10 | C09 | N11 | H11 | 177.7° | 179.9° |
| C09 | N11 | C12 | H11 | 180.0° | 179.9° |
| C09 | N11 | C12 | C13 | 92.1° | 135.0° |
| C09 | N11 | C12 | B17 | 141.9° | 106.8° |
| C09 | N11 | C12 | H12 | 30.9° | 14.1° |
| N11 | C12 | C13 | B17 | 119.4° | 119.5° |
| N11 | C12 | C13 | H12 | 123.2° | 120.9° |
| N11 | C12 | B17 | H12 | 112.8° | 120.9° |
| N11 | C12 | C13 | C14 | 91.8° | 164.3° |
| N11 | C12 | B17 | O16 | 143.2° | 174.7° |
| N11 | C12 | B17 | O18 | 96.7° | 54.9° |
| N11 | C12 | B17 | O19 | 24.0° | 65.6° |
| N11 | C12 | C13 | H131 | 147.9° | 75.8° |
| N11 | C12 | C13 | H132 | 28.5° | 44.5° |
| C13 | C12 | B17 | H12 | 118.6° | 119.5° |
| C12 | C13 | C14 | H131 | 120.3° | 119.9° |
| C12 | C13 | C14 | H132 | 120.3° | 119.9° |
| C12 | C13 | C14 | C15 | 36.2° | 15.8° |
| C12 | C13 | C14 | C23 | 142.8° | 164.2° |
| C13 | C12 | B17 | O16 | 14.6° | 65.8° |
| C13 | C12 | B17 | O18 | 134.8° | 174.5° |
| C13 | C12 | B17 | O19 | 104.6° | 54.0° |
| C13 | C12 | N11 | H11 | 87.8° | 44.9° |
| C12 | C13 | H131 | H132 | 119.0° | 120.2° |
| B17 | C12 | C13 | C14 | 27.6° | 44.8° |
| C12 | B17 | O16 | C15 | 50.9° | 52.6° |
| C12 | B17 | O16 | O18 | 123.1° | 119.7° |
| C12 | B17 | O16 | O19 | 123.9° | 119.7° |
| C12 | B17 | O18 | O19 | 123.9° | 120.4° |
| B17 | C12 | N11 | H11 | 38.1° | 73.3° |
| B17 | C12 | C13 | H131 | 92.7° | 164.7° |
| B17 | C12 | C13 | H132 | 147.9° | 75.1° |
| C12 | B17 | O18 | H18 | 180.0° | 180.0° |
| C12 | B17 | O19 | H19 | 180.0° | 180.0° |
| C13 | C14 | C15 | C23 | 178.9° | 180.0° |
| C13 | C14 | C15 | O16 | 1.6° | 0.5° |
| C13 | C14 | C15 | C20 | 179.8° | 179.7° |
| C13 | C14 | C23 | C22 | 178.7° | 179.8° |
| C14 | C13 | C12 | H12 | 145.0° | 74.8° |
| C14 | C13 | H131 | H132 | 119.0° | 120.2° |
| C13 | C14 | C23 | H23 | 1.3° | 0.2° |
| C14 | C15 | O16 | C20 | 178.6° | 179.8° |
| C14 | C15 | O16 | B17 | 46.7° | 21.2° |
| C14 | C15 | C20 | C21 | 2.1° | 0.2° |
| C14 | C15 | C20 | C24 | 177.4° | 179.7° |
| C15 | C14 | C23 | C22 | 0.3° | 0.2° |
| C15 | C14 | C13 | H131 | 84.2° | 135.7° |
| C15 | C14 | C13 | H132 | 156.4° | 104.1° |
| C15 | C14 | C23 | H23 | 179.7° | 179.8° |
| C23 | C14 | C15 | O16 | 179.5° | 179.5° |
| C23 | C14 | C15 | C20 | 0.9° | 0.3° |
| C14 | C23 | C22 | C21 | 0.2° | 0.0° |
| C14 | C23 | C22 | H23 | 180.0° | 180.0° |
| C23 | C14 | C13 | H131 | 96.9° | 44.3° |
| C23 | C14 | C13 | H132 | 22.5° | 76.0° |
| C14 | C23 | C22 | H22 | 179.7° | 179.9° |
| C15 | O16 | B17 | O18 | 173.9° | 172.4° |
| C15 | O16 | B17 | O19 | 73.0° | 67.0° |
| O16 | C15 | C20 | C21 | 179.3° | 179.6° |
| O16 | C15 | C20 | C24 | 4.0° | 0.5° |
| C20 | C15 | O16 | B17 | 134.7° | 159.0° |
| C15 | C20 | C21 | C24 | 175.1° | 179.9° |
| C15 | C20 | C21 | C22 | 2.1° | 0.0° |
| C15 | C20 | C24 | O25 | 142.9° | 0.0° |
| C15 | C20 | C24 | O26 | 31.8° | 180.0° |
| C15 | C20 | C21 | H21 | 177.9° | 180.0° |
| O16 | B17 | O18 | O19 | 111.0° | 120.5° |
| O16 | B17 | C12 | H12 | 104.0° | 53.8° |
| O16 | B17 | O18 | H18 | 54.9° | 60.9° |
| O16 | B17 | O19 | H19 | 55.0° | 60.9° |
| O18 | B17 | C12 | H12 | 16.2° | 66.0° |
| O18 | B17 | O19 | H19 | 57.1° | 59.6° |
| O19 | B17 | C12 | H12 | 136.8° | 173.5° |
| O19 | B17 | O18 | H18 | 56.1° | 59.6° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.0° | 0.1° |
| C21 | C20 | C24 | O25 | 32.2° | 180.0° |
| C21 | C20 | C24 | O26 | 153.1° | 0.1° |
| C20 | C21 | C22 | H22 | 179.0° | 179.9° |
| C24 | C20 | C21 | C22 | 177.2° | 179.9° |
| C20 | C24 | O25 | O26 | 175.0° | 180.0° |
| C24 | C20 | C21 | H21 | 2.8° | 0.1° |
| C20 | C24 | O26 | H26 | 174.6° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| C23 | C22 | C21 | H21 | 179.1° | 179.9° |
| O25 | C24 | O26 | H26 | 0.0° | 0.1° |
| H011 | N01 | C02 | H021 | 60.0° | 60.0° |
| H011 | N01 | C02 | H022 | 60.0° | 60.0° |
| H012 | N01 | C02 | H021 | 60.1° | 63.9° |
| H012 | N01 | C02 | H022 | 180.0° | 176.1° |
| H04 | C04 | C05 | H05 | 1.4° | 0.0° |
| H08 | C08 | C07 | H07 | 1.9° | 0.1° |
| H11 | N11 | C12 | H12 | 149.1° | 165.8° |
| H12 | C12 | C13 | H131 | 24.7° | 45.1° |
| H12 | C12 | C13 | H132 | 94.7° | 165.3° |
| H23 | C23 | C22 | H22 | 0.3° | 0.0° |
| H21 | C21 | C22 | H22 | 0.9° | 0.0° |
