J1N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| O18 | C16 | sing | 1.34Å | 1.26Å | |
| C16 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | O15 | sing | 1.43Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | N12 | sing | 1.46Å | 1.49Å | |
| C24 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| N12 | C04 | sing | 1.38Å | 1.42Å | |
| C04 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| C04 | C08 | sing | 1.42Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C07 | sing | 1.48Å | 1.50Å | |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C07 | sing | 1.46Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.33Å | 1.38Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.31Å | Aromatic |
| C09 | N03 | sing | 1.34Å | 1.36Å | Aromatic |
| C09 | S05 | sing | 1.76Å | 1.66Å | Aromatic |
| C06 | C10 | sing | 1.51Å | 1.50Å | |
| C06 | S05 | sing | 1.75Å | 1.73Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å | |
| O18 | H12 | sing | 0.97Å | 0.95Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | O18 | 124.8° | 120.0° |
| O17 | C16 | C13 | 117.9° | 120.0° |
| O18 | C16 | C13 | 117.1° | 120.0° |
| C16 | O18 | H12 | 109.5° | 117.0° |
| C16 | C13 | C14 | 112.5° | 109.5° |
| C16 | C13 | N12 | 110.2° | 109.4° |
| C16 | C13 | H8 | 108.1° | 109.5° |
| O15 | C14 | C13 | 106.4° | 109.5° |
| O15 | C14 | H9 | 110.3° | 109.4° |
| O15 | C14 | H10 | 110.2° | 109.5° |
| C14 | O15 | H11 | 109.5° | 114.0° |
| C14 | C13 | N12 | 109.2° | 109.5° |
| C14 | C13 | H8 | 108.1° | 109.5° |
| C13 | C14 | H9 | 110.2° | 109.5° |
| C13 | C14 | H10 | 110.3° | 109.5° |
| C24 | C23 | C22 | 118.2° | 120.1° |
| C23 | C24 | C19 | 121.3° | 119.9° |
| C24 | C23 | H16 | 120.9° | 119.9° |
| C23 | C24 | H17 | 119.3° | 120.1° |
| C23 | C22 | C21 | 121.0° | 120.3° |
| C23 | C22 | H15 | 119.5° | 119.9° |
| C22 | C23 | H16 | 120.9° | 119.9° |
| C13 | N12 | C04 | 120.7° | 120.0° |
| C13 | N12 | H7 | 106.6° | 120.0° |
| N12 | C13 | H8 | 108.5° | 109.4° |
| C24 | C19 | C20 | 119.8° | 119.7° |
| C24 | C19 | C07 | 121.7° | 120.2° |
| C19 | C24 | H17 | 119.4° | 120.0° |
| C22 | C21 | C20 | 120.6° | 120.1° |
| C22 | C21 | H14 | 119.7° | 119.9° |
| C21 | C22 | H15 | 119.5° | 119.9° |
| N12 | C04 | N01 | 118.1° | 120.6° |
| N12 | C04 | C08 | 122.6° | 120.5° |
| C04 | N12 | H7 | 106.6° | 120.0° |
| N01 | C04 | C08 | 119.3° | 118.9° |
| C04 | N01 | C02 | 122.5° | 121.1° |
| C04 | C08 | C07 | 132.0° | 130.3° |
| C04 | C08 | C09 | 115.7° | 117.6° |
| C20 | C19 | C07 | 118.4° | 120.1° |
| C19 | C20 | C21 | 119.0° | 119.9° |
| C19 | C20 | H13 | 120.5° | 120.1° |
| C19 | C07 | C08 | 128.7° | 122.8° |
| C19 | C07 | C06 | 120.7° | 122.8° |
| C21 | C20 | H13 | 120.5° | 120.0° |
| C20 | C21 | H14 | 119.7° | 120.0° |
| N01 | C02 | N03 | 119.9° | 122.2° |
| N01 | C02 | H1 | 120.1° | 118.9° |
| C07 | C08 | C09 | 112.3° | 112.1° |
| C08 | C07 | C06 | 110.6° | 114.4° |
| C08 | C09 | N03 | 122.0° | 119.1° |
| C08 | C09 | S05 | 112.9° | 109.9° |
| C07 | C06 | C10 | 124.4° | 124.4° |
| C07 | C06 | S05 | 112.6° | 111.2° |
| C02 | N03 | C09 | 120.6° | 121.0° |
| N03 | C02 | H1 | 120.1° | 118.9° |
| N03 | C09 | S05 | 125.0° | 131.0° |
| C09 | S05 | C06 | 91.6° | 92.4° |
| C10 | C06 | S05 | 123.0° | 124.4° |
| C06 | C10 | C11 | 109.3° | 109.5° |
| C06 | C10 | H2 | 109.5° | 109.5° |
| C06 | C10 | H3 | 109.5° | 109.5° |
| C11 | C10 | H2 | 109.5° | 109.5° |
| C11 | C10 | H3 | 109.5° | 109.4° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.4° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | O18 | C13 | 174.1° | 179.9° |
| O17 | C16 | C13 | C14 | 96.0° | 120.0° |
| O17 | C16 | C13 | N12 | 26.2° | 0.1° |
| O17 | C16 | C13 | H8 | 144.7° | 120.0° |
| O17 | C16 | O18 | H12 | 0.0° | 0.1° |
| O18 | C16 | C13 | C14 | 89.5° | 60.0° |
| O18 | C16 | C13 | N12 | 148.3° | 180.0° |
| O18 | C16 | C13 | H8 | 29.8° | 60.1° |
| C16 | C13 | C14 | O15 | 107.1° | 55.0° |
| C16 | C13 | C14 | N12 | 122.8° | 120.0° |
| C16 | C13 | C14 | H8 | 119.3° | 120.1° |
| C16 | C13 | N12 | H8 | 118.3° | 120.0° |
| C16 | C13 | N12 | C04 | 75.0° | 155.0° |
| C16 | C13 | N12 | H7 | 163.4° | 25.1° |
| C16 | C13 | C14 | H9 | 12.4° | 175.0° |
| C16 | C13 | C14 | H10 | 133.4° | 65.0° |
| C13 | C16 | O18 | H12 | 174.1° | 180.0° |
| O15 | C14 | C13 | H9 | 119.5° | 119.9° |
| O15 | C14 | C13 | H10 | 119.5° | 120.0° |
| O15 | C14 | C13 | N12 | 15.7° | 65.0° |
| O15 | C14 | C13 | H8 | 133.6° | 175.1° |
| O15 | C14 | H9 | H10 | 121.4° | 120.0° |
| C14 | C13 | N12 | H8 | 117.6° | 120.0° |
| C14 | C13 | N12 | C04 | 160.9° | 85.0° |
| C14 | C13 | N12 | H7 | 39.3° | 95.0° |
| C13 | C14 | H9 | H10 | 121.4° | 120.0° |
| C13 | C14 | O15 | H11 | 180.0° | 180.0° |
| C24 | C23 | C22 | H16 | 180.0° | 179.5° |
| C23 | C24 | C19 | H17 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.9° | 0.2° |
| C23 | C24 | C19 | C20 | 2.0° | 0.5° |
| C23 | C24 | C19 | C07 | 180.0° | 179.7° |
| C24 | C23 | C22 | H15 | 179.1° | 179.8° |
| C22 | C23 | C24 | C19 | 2.1° | 0.5° |
| C23 | C22 | C21 | H15 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.6° | 0.0° |
| C23 | C22 | C21 | H14 | 179.4° | 180.0° |
| C22 | C23 | C24 | H17 | 177.9° | 179.9° |
| C13 | N12 | C04 | H7 | 121.6° | 180.0° |
| C13 | N12 | C04 | N01 | 1.1° | 0.0° |
| C13 | N12 | C04 | C08 | 177.4° | 180.0° |
| N12 | C13 | C14 | H9 | 135.2° | 55.0° |
| N12 | C13 | C14 | H10 | 103.8° | 175.0° |
| C24 | C19 | C20 | C07 | 178.1° | 179.7° |
| C24 | C19 | C20 | C21 | 0.5° | 0.3° |
| C24 | C19 | C07 | C08 | 59.6° | 64.7° |
| C24 | C19 | C07 | C06 | 122.0° | 115.2° |
| C24 | C19 | C20 | H13 | 179.5° | 179.8° |
| C19 | C24 | C23 | H16 | 177.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | H13 | 179.3° | 179.9° |
| C21 | C22 | C23 | H16 | 179.2° | 179.7° |
| N12 | C04 | N01 | C08 | 178.5° | 179.9° |
| N12 | C04 | N01 | C02 | 178.7° | 180.0° |
| N12 | C04 | C08 | C07 | 1.9° | 0.0° |
| N12 | C04 | C08 | C09 | 178.9° | 180.0° |
| C04 | N12 | C13 | H8 | 43.3° | 35.0° |
| N01 | C04 | C08 | C07 | 179.7° | 179.9° |
| N01 | C04 | C08 | C09 | 0.5° | 0.0° |
| C04 | N01 | C02 | N03 | 1.1° | 0.1° |
| C04 | N01 | C02 | H1 | 178.9° | 180.0° |
| N01 | C04 | N12 | H7 | 122.6° | 180.0° |
| C04 | C08 | C07 | C19 | 1.8° | 0.1° |
| C08 | C04 | N01 | C02 | 0.2° | 0.1° |
| C04 | C08 | C07 | C09 | 179.2° | 180.0° |
| C04 | C08 | C07 | C06 | 179.7° | 180.0° |
| C04 | C08 | C09 | N03 | 0.5° | 0.0° |
| C04 | C08 | C09 | S05 | 179.8° | 180.0° |
| C08 | C04 | N12 | H7 | 55.8° | 0.0° |
| C19 | C20 | C21 | H13 | 180.0° | 179.9° |
| C20 | C19 | C07 | C08 | 122.3° | 115.0° |
| C20 | C19 | C07 | C06 | 56.0° | 65.1° |
| C19 | C20 | C21 | H14 | 179.2° | 180.0° |
| C20 | C19 | C24 | H17 | 178.0° | 179.9° |
| C07 | C19 | C20 | C21 | 178.6° | 180.0° |
| C19 | C07 | C08 | C06 | 178.5° | 180.0° |
| C19 | C07 | C08 | C09 | 179.0° | 180.0° |
| C19 | C07 | C06 | C10 | 2.8° | 0.0° |
| C19 | C07 | C06 | S05 | 179.0° | 180.0° |
| C07 | C19 | C20 | H13 | 1.4° | 0.1° |
| C07 | C19 | C24 | H17 | 0.0° | 0.2° |
| C20 | C21 | C22 | H15 | 179.5° | 180.0° |
| N01 | C02 | N03 | H1 | 180.0° | 180.0° |
| N01 | C02 | N03 | C09 | 2.0° | 0.0° |
| C07 | C08 | C09 | N03 | 178.9° | 180.0° |
| C07 | C08 | C09 | S05 | 0.4° | 0.0° |
| C08 | C07 | C06 | C10 | 178.6° | 180.0° |
| C08 | C07 | C06 | S05 | 0.4° | 0.0° |
| C09 | C08 | C07 | C06 | 0.5° | 0.0° |
| C08 | C09 | N03 | C02 | 1.8° | 0.0° |
| C08 | C09 | N03 | S05 | 179.2° | 180.0° |
| C08 | C09 | S05 | C06 | 0.2° | 0.0° |
| C07 | C06 | S05 | C09 | 0.1° | 0.0° |
| C07 | C06 | C10 | S05 | 178.0° | 180.0° |
| C07 | C06 | C10 | C11 | 145.0° | 90.0° |
| C07 | C06 | C10 | H2 | 95.0° | 150.0° |
| C07 | C06 | C10 | H3 | 25.0° | 30.0° |
| C02 | N03 | C09 | S05 | 179.0° | 180.0° |
| N03 | C09 | S05 | C06 | 179.1° | 180.0° |
| C09 | N03 | C02 | H1 | 178.0° | 180.0° |
| C09 | S05 | C06 | C10 | 178.4° | 180.0° |
| C06 | C10 | C11 | H2 | 120.0° | 120.0° |
| C06 | C10 | C11 | H3 | 120.0° | 120.0° |
| C06 | C10 | H2 | H3 | 120.1° | 120.0° |
| C06 | C10 | C11 | H4 | 180.0° | 180.0° |
| C06 | C10 | C11 | H5 | 60.0° | 60.0° |
| C06 | C10 | C11 | H6 | 60.0° | 60.0° |
| S05 | C06 | C10 | C11 | 33.1° | 90.0° |
| S05 | C06 | C10 | H2 | 86.9° | 30.0° |
| S05 | C06 | C10 | H3 | 153.0° | 150.0° |
| C11 | C10 | H2 | H3 | 120.1° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| H2 | C10 | C11 | H4 | 60.0° | 60.0° |
| H2 | C10 | C11 | H5 | 180.0° | NaN° |
| H2 | C10 | C11 | H6 | 60.0° | 60.0° |
| H3 | C10 | C11 | H4 | 60.0° | 60.0° |
| H3 | C10 | C11 | H5 | 60.0° | 60.0° |
| H3 | C10 | C11 | H6 | 180.0° | 180.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | N12 | C13 | H8 | 78.3° | 145.0° |
| H8 | C13 | C14 | H9 | 106.9° | 65.0° |
| H8 | C13 | C14 | H10 | 14.1° | 55.1° |
| H9 | C14 | O15 | H11 | 60.5° | 60.0° |
| H10 | C14 | O15 | H11 | 60.5° | 60.0° |
| H13 | C20 | C21 | H14 | 0.8° | 0.1° |
| H14 | C21 | C22 | H15 | 0.6° | 0.0° |
| H15 | C22 | C23 | H16 | 0.9° | 0.3° |
| H16 | C23 | C24 | H17 | 2.1° | 0.5° |
