OJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C12 | doub | 1.22Å | 1.17Å | |
| C14 | O13 | sing | 1.45Å | 1.41Å | |
| C12 | O13 | sing | 1.35Å | 1.40Å | |
| C12 | N11 | sing | 1.35Å | 1.46Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| N23 | C03 | sing | 1.34Å | 1.33Å | Aromatic |
| N23 | C06 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N11 | C16 | sing | 1.46Å | 1.47Å | |
| C22 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C06 | N05 | sing | 1.35Å | 1.33Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| N05 | H5 | sing | 0.97Å | 1.00Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C12 | O13 | 117.2° | 120.0° |
| O15 | C12 | N11 | 122.6° | 120.0° |
| C14 | O13 | C12 | 114.6° | 117.0° |
| O13 | C14 | H14 | 109.5° | 109.5° |
| O13 | C14 | H15 | 109.5° | 109.5° |
| O13 | C14 | H16 | 109.5° | 109.5° |
| O13 | C12 | N11 | 120.2° | 120.0° |
| C12 | N11 | C10 | 121.1° | 120.0° |
| C12 | N11 | C16 | 119.8° | 120.0° |
| O01 | C02 | C03 | 112.4° | 109.5° |
| C02 | O01 | H1 | 109.5° | 114.1° |
| O01 | C02 | H2 | 108.7° | 109.5° |
| O01 | C02 | H3 | 108.7° | 109.4° |
| C02 | C03 | N23 | 121.6° | 126.0° |
| C02 | C03 | C04 | 130.6° | 126.0° |
| C03 | C02 | H2 | 108.8° | 109.5° |
| C03 | C02 | H3 | 108.7° | 109.5° |
| C03 | N23 | C06 | 108.3° | 109.3° |
| N23 | C03 | C04 | 107.8° | 108.0° |
| N23 | C06 | C07 | 123.5° | 125.6° |
| N23 | C06 | N05 | 108.5° | 108.7° |
| N11 | C10 | C09 | 112.1° | 109.5° |
| C10 | N11 | C16 | 119.0° | 120.0° |
| N11 | C10 | H12 | 108.8° | 109.5° |
| N11 | C10 | H13 | 108.8° | 109.5° |
| C10 | C09 | C08 | 114.7° | 109.5° |
| C10 | C09 | H10 | 108.2° | 109.5° |
| C10 | C09 | H11 | 108.2° | 109.4° |
| C09 | C10 | H12 | 108.8° | 109.5° |
| C09 | C10 | H13 | 108.8° | 109.4° |
| C22 | C21 | C20 | 120.4° | 120.0° |
| C21 | C22 | C17 | 119.5° | 120.0° |
| C22 | C21 | H22 | 119.8° | 120.0° |
| C21 | C22 | H23 | 120.2° | 120.0° |
| C21 | C20 | C19 | 120.9° | 120.0° |
| C21 | C20 | H21 | 119.6° | 120.0° |
| C20 | C21 | H22 | 119.8° | 120.0° |
| N11 | C16 | C17 | 114.3° | 109.5° |
| N11 | C16 | H17 | 108.3° | 109.5° |
| N11 | C16 | H18 | 108.3° | 109.5° |
| C22 | C17 | C16 | 118.9° | 120.0° |
| C22 | C17 | C18 | 120.0° | 120.0° |
| C17 | C22 | H23 | 120.3° | 120.0° |
| C03 | C04 | N05 | 106.9° | 106.8° |
| C03 | C04 | H4 | 126.5° | 126.6° |
| C06 | C07 | C08 | 113.7° | 109.5° |
| C07 | C06 | N05 | 128.0° | 125.7° |
| C06 | C07 | H6 | 108.4° | 109.5° |
| C06 | C07 | H7 | 108.4° | 109.4° |
| C07 | C08 | C09 | 113.3° | 109.5° |
| C08 | C07 | H6 | 108.4° | 109.5° |
| C08 | C07 | H7 | 108.4° | 109.5° |
| C07 | C08 | H8 | 108.5° | 109.5° |
| C07 | C08 | H9 | 108.5° | 109.5° |
| C06 | N05 | C04 | 108.5° | 107.2° |
| C06 | N05 | H5 | 125.8° | 126.4° |
| C20 | C19 | C18 | 118.7° | 120.0° |
| C20 | C19 | H20 | 120.7° | 120.0° |
| C19 | C20 | H21 | 119.6° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C17 | C16 | H17 | 108.2° | 109.4° |
| C17 | C16 | H18 | 108.2° | 109.5° |
| C17 | C18 | C19 | 120.5° | 120.0° |
| C17 | C18 | H19 | 119.7° | 120.0° |
| C09 | C08 | H8 | 108.5° | 109.5° |
| C09 | C08 | H9 | 108.5° | 109.5° |
| C08 | C09 | H10 | 108.2° | 109.5° |
| C08 | C09 | H11 | 108.2° | 109.4° |
| N05 | C04 | H4 | 126.5° | 126.6° |
| C04 | N05 | H5 | 125.7° | 126.4° |
| C19 | C18 | H19 | 119.7° | 120.0° |
| C18 | C19 | H20 | 120.6° | 120.0° |
| H2 | C02 | H3 | 109.5° | 109.4° |
| H6 | C07 | H7 | 109.4° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C12 | O13 | C14 | 27.2° | 0.0° |
| O15 | C12 | O13 | N11 | 179.8° | 180.0° |
| O15 | C12 | N11 | C10 | 10.7° | 0.0° |
| O15 | C12 | N11 | C16 | 172.4° | 180.0° |
| C14 | O13 | C12 | N11 | 152.6° | 180.0° |
| O13 | C14 | H14 | H15 | 120.0° | 120.0° |
| O13 | C14 | H14 | H16 | 120.0° | 120.0° |
| O13 | C14 | H15 | H16 | 120.0° | 119.9° |
| O13 | C12 | N11 | C10 | 169.5° | 180.0° |
| O13 | C12 | N11 | C16 | 7.4° | 0.0° |
| C12 | O13 | C14 | H14 | 180.0° | 60.0° |
| C12 | O13 | C14 | H15 | 60.0° | 180.0° |
| C12 | O13 | C14 | H16 | 60.0° | 60.1° |
| C12 | N11 | C10 | C16 | 176.9° | 180.0° |
| C12 | N11 | C10 | C09 | 117.6° | 90.0° |
| C12 | N11 | C16 | C17 | 126.0° | 90.0° |
| C12 | N11 | C10 | H12 | 122.0° | 150.0° |
| C12 | N11 | C10 | H13 | 2.8° | 30.0° |
| C12 | N11 | C16 | H17 | 113.3° | 30.0° |
| C12 | N11 | C16 | H18 | 5.3° | 150.0° |
| O01 | C02 | C03 | H2 | 120.5° | 120.1° |
| O01 | C02 | C03 | H3 | 120.4° | 119.9° |
| O01 | C02 | C03 | N23 | 178.0° | 179.7° |
| O01 | C02 | C03 | C04 | 1.0° | 0.0° |
| O01 | C02 | H2 | H3 | 118.6° | 119.9° |
| C02 | C03 | N23 | C04 | 179.3° | 179.7° |
| C02 | C03 | N23 | C06 | 178.1° | 179.9° |
| C02 | C03 | C04 | N05 | 178.1° | 179.9° |
| C03 | C02 | O01 | H1 | 180.0° | 180.0° |
| C03 | C02 | H2 | H3 | 118.7° | 120.0° |
| C02 | C03 | C04 | H4 | 1.9° | 0.1° |
| C03 | N23 | C06 | C07 | 179.1° | 179.8° |
| C03 | N23 | C06 | N05 | 0.9° | 0.4° |
| N23 | C03 | C04 | N05 | 1.0° | 0.3° |
| N23 | C03 | C02 | H2 | 57.6° | 59.6° |
| N23 | C03 | C02 | H3 | 61.5° | 60.4° |
| N23 | C03 | C04 | H4 | 179.0° | 179.8° |
| C06 | N23 | C03 | C04 | 1.2° | 0.4° |
| N23 | C06 | C07 | N05 | 177.9° | 179.7° |
| N23 | C06 | C07 | C08 | 145.7° | 54.7° |
| N23 | C06 | N05 | C04 | 0.2° | 0.3° |
| N23 | C06 | N05 | H5 | 179.8° | 179.8° |
| N23 | C06 | C07 | H6 | 25.1° | 65.3° |
| N23 | C06 | C07 | H7 | 93.6° | 174.7° |
| N11 | C10 | C09 | H12 | 120.4° | 120.0° |
| N11 | C10 | C09 | H13 | 120.4° | 120.0° |
| C10 | N11 | C16 | C17 | 57.0° | 90.0° |
| N11 | C10 | C09 | C08 | 71.6° | 180.0° |
| N11 | C10 | C09 | H10 | 49.2° | 60.0° |
| N11 | C10 | C09 | H11 | 167.6° | 60.0° |
| N11 | C10 | H12 | H13 | 118.8° | 120.0° |
| C10 | N11 | C16 | H17 | 63.7° | 150.0° |
| C10 | N11 | C16 | H18 | 177.7° | 30.0° |
| C09 | C10 | N11 | C16 | 59.3° | 90.0° |
| C10 | C09 | C08 | C07 | 65.6° | 180.0° |
| C10 | C09 | C08 | H10 | 120.8° | 120.0° |
| C10 | C09 | C08 | H11 | 120.8° | 119.9° |
| C10 | C09 | C08 | H8 | 173.9° | 60.0° |
| C10 | C09 | C08 | H9 | 55.0° | 60.0° |
| C10 | C09 | H10 | H11 | 117.6° | 120.0° |
| C09 | C10 | H12 | H13 | 118.8° | 120.0° |
| C22 | C21 | C20 | H22 | 180.0° | 179.5° |
| C21 | C22 | C17 | H23 | 180.0° | 179.4° |
| C22 | C21 | C20 | C19 | 0.2° | 0.2° |
| C21 | C22 | C17 | C16 | 179.0° | 179.7° |
| C21 | C22 | C17 | C18 | 0.9° | 0.6° |
| C22 | C21 | C20 | H21 | 179.8° | 179.7° |
| C20 | C21 | C22 | C17 | 0.5° | 0.5° |
| C21 | C20 | C19 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H20 | 179.7° | 180.0° |
| C20 | C21 | C22 | H23 | 179.5° | 180.0° |
| N11 | C16 | C17 | C22 | 79.6° | 90.3° |
| N11 | C16 | C17 | H17 | 120.7° | 120.0° |
| N11 | C16 | C17 | H18 | 120.7° | 120.1° |
| N11 | C16 | C17 | C18 | 102.2° | 90.0° |
| C16 | N11 | C10 | H12 | 61.1° | 30.0° |
| C16 | N11 | C10 | H13 | 179.7° | 150.0° |
| N11 | C16 | H17 | H18 | 117.8° | 120.0° |
| C22 | C17 | C16 | C18 | 178.2° | 179.7° |
| C22 | C17 | C18 | C19 | 0.9° | 0.3° |
| C22 | C17 | C16 | H17 | 159.7° | 149.7° |
| C22 | C17 | C16 | H18 | 41.1° | 29.8° |
| C22 | C17 | C18 | H19 | 179.1° | 179.7° |
| C17 | C22 | C21 | H22 | 179.5° | 180.0° |
| C03 | C04 | N05 | C06 | 0.5° | 0.0° |
| C03 | C04 | N05 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | H2 | 121.5° | 120.0° |
| C04 | C03 | C02 | H3 | 119.4° | 120.0° |
| C03 | C04 | N05 | H5 | 179.5° | 180.0° |
| C06 | C07 | C08 | H6 | 120.6° | 120.0° |
| C06 | C07 | C08 | H7 | 120.6° | 119.9° |
| C06 | C07 | C08 | C09 | 176.5° | 180.0° |
| C07 | C06 | N05 | C04 | 178.4° | 180.0° |
| C07 | C06 | N05 | H5 | 1.7° | 0.0° |
| C06 | C07 | H6 | H7 | 118.1° | 119.9° |
| C06 | C07 | C08 | H8 | 63.0° | 60.0° |
| C06 | C07 | C08 | H9 | 55.9° | 60.0° |
| C08 | C07 | C06 | N05 | 36.4° | 125.0° |
| C07 | C08 | C09 | H8 | 120.6° | 120.0° |
| C07 | C08 | C09 | H9 | 120.6° | 120.0° |
| C08 | C07 | H6 | H7 | 118.1° | 120.0° |
| C07 | C08 | H8 | H9 | 118.3° | 120.0° |
| C07 | C08 | C09 | H10 | 173.7° | 60.0° |
| C07 | C08 | C09 | H11 | 55.2° | 60.1° |
| C06 | N05 | C04 | H5 | 180.0° | 180.0° |
| C06 | N05 | C04 | H4 | 179.5° | 180.0° |
| N05 | C06 | C07 | H6 | 157.0° | 115.0° |
| N05 | C06 | C07 | H7 | 84.3° | 5.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C20 | C19 | C18 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | H19 | 179.4° | 179.9° |
| C19 | C20 | C21 | H22 | 179.8° | 179.7° |
| C16 | C17 | C18 | C19 | 179.0° | 180.0° |
| C17 | C16 | H17 | H18 | 117.8° | 120.0° |
| C16 | C17 | C18 | H19 | 1.0° | 0.0° |
| C16 | C17 | C22 | H23 | 1.0° | 0.3° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C17 | C16 | H17 | 18.5° | 30.0° |
| C18 | C17 | C16 | H18 | 137.1° | 149.9° |
| C17 | C18 | C19 | H20 | 179.4° | 179.9° |
| C18 | C17 | C22 | H23 | 179.1° | 180.0° |
| C09 | C08 | C07 | H6 | 55.8° | 60.0° |
| C09 | C08 | C07 | H7 | 62.9° | 60.1° |
| C09 | C08 | H8 | H9 | 118.3° | 120.0° |
| C08 | C09 | H10 | H11 | 117.6° | 120.0° |
| C08 | C09 | C10 | H12 | 168.0° | 60.0° |
| C08 | C09 | C10 | H13 | 48.8° | 60.1° |
| C18 | C19 | C20 | H21 | 179.8° | 180.0° |
| H1 | O01 | C02 | H2 | 59.5° | 59.9° |
| H1 | O01 | C02 | H3 | 59.6° | 60.0° |
| H4 | C04 | N05 | H5 | 0.5° | 0.0° |
| H6 | C07 | C08 | H8 | 176.4° | 180.0° |
| H6 | C07 | C08 | H9 | 64.7° | 60.0° |
| H7 | C07 | C08 | H8 | 57.7° | 60.0° |
| H7 | C07 | C08 | H9 | 176.6° | 179.9° |
| H8 | C08 | C09 | H10 | 53.1° | 180.0° |
| H8 | C08 | C09 | H11 | 65.3° | 60.0° |
| H9 | C08 | C09 | H10 | 65.8° | 60.0° |
| H9 | C08 | C09 | H11 | 175.8° | 180.0° |
| H10 | C09 | C10 | H12 | 71.2° | 180.0° |
| H10 | C09 | C10 | H13 | 169.6° | 60.0° |
| H11 | C09 | C10 | H12 | 47.2° | 60.0° |
| H11 | C09 | C10 | H13 | 72.0° | 180.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H19 | C18 | C19 | H20 | 0.6° | 0.0° |
| H20 | C19 | C20 | H21 | 0.3° | 0.1° |
| H21 | C20 | C21 | H22 | 0.2° | 0.3° |
| H22 | C21 | C22 | H23 | 0.5° | 0.6° |
