NJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C23 | doub | 1.21Å | 1.25Å | |
| C23 | O24 | sing | 1.34Å | 1.25Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C22 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | N16 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| O12 | C13 | sing | 1.44Å | 1.43Å | |
| O12 | N11 | sing | 1.41Å | 1.41Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| N16 | C21 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| N11 | C10 | doub | 1.29Å | 1.27Å | |
| C14 | C10 | sing | 1.52Å | 1.49Å | |
| C10 | C07 | sing | 1.48Å | 1.49Å | |
| C06 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| N01 | C02 | doub | 1.30Å | 1.33Å | |
| C05 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.47Å | |
| C02 | N03 | sing | 1.38Å | 1.33Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | 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 | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| N01 | H22 | sing | 0.97Å | 1.00Å | |
| N03 | H23 | sing | 0.97Å | 1.00Å | |
| N03 | H24 | sing | 0.97Å | 1.00Å | |
| O24 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C23 | O24 | 122.5° | 119.9° |
| O25 | C23 | C22 | 119.2° | 120.1° |
| O24 | C23 | C22 | 118.3° | 120.0° |
| C23 | O24 | H27 | 109.5° | 117.0° |
| C23 | C22 | C19 | 114.2° | 109.5° |
| C23 | C22 | H20 | 108.3° | 109.5° |
| C23 | C22 | H21 | 108.3° | 109.5° |
| C17 | C18 | C19 | 111.4° | 109.3° |
| C18 | C17 | N16 | 110.7° | 109.5° |
| C18 | C17 | H11 | 109.2° | 109.5° |
| C18 | C17 | H12 | 109.1° | 109.4° |
| C17 | C18 | H13 | 109.0° | 109.5° |
| C17 | C18 | H14 | 109.0° | 109.5° |
| C18 | C19 | C22 | 113.7° | 109.5° |
| C18 | C19 | C20 | 107.8° | 109.1° |
| C19 | C18 | H13 | 109.0° | 109.5° |
| C19 | C18 | H14 | 109.0° | 109.5° |
| C18 | C19 | H15 | 108.0° | 109.5° |
| C22 | C19 | C20 | 111.3° | 109.5° |
| C22 | C19 | H15 | 107.9° | 109.6° |
| C19 | C22 | H20 | 108.3° | 109.4° |
| C19 | C22 | H21 | 108.3° | 109.5° |
| C17 | N16 | C15 | 111.2° | 111.0° |
| C17 | N16 | C21 | 109.6° | 111.2° |
| N16 | C17 | H11 | 109.2° | 109.5° |
| N16 | C17 | H12 | 109.2° | 109.5° |
| C19 | C20 | C21 | 111.2° | 109.3° |
| C20 | C19 | H15 | 108.0° | 109.5° |
| C19 | C20 | H16 | 109.0° | 109.5° |
| C19 | C20 | H17 | 109.1° | 109.5° |
| C13 | O12 | N11 | 107.0° | 107.6° |
| O12 | C13 | C15 | 111.9° | 110.9° |
| O12 | C13 | C14 | 102.4° | 101.7° |
| O12 | C13 | H6 | 110.5° | 111.1° |
| O12 | N11 | C10 | 108.0° | 112.8° |
| C15 | C13 | C14 | 113.8° | 111.0° |
| C13 | C15 | N16 | 113.3° | 109.5° |
| C15 | C13 | H6 | 108.9° | 110.8° |
| C13 | C15 | H9 | 108.5° | 109.5° |
| C13 | C15 | H10 | 108.5° | 109.4° |
| C13 | C14 | C10 | 102.5° | 102.5° |
| C14 | C13 | H6 | 109.2° | 111.0° |
| C13 | C14 | H7 | 111.2° | 110.8° |
| C13 | C14 | H8 | 111.2° | 110.8° |
| C15 | N16 | C21 | 108.0° | 111.0° |
| N16 | C15 | H9 | 108.5° | 109.5° |
| N16 | C15 | H10 | 108.5° | 109.5° |
| N16 | C21 | C20 | 110.6° | 109.5° |
| N16 | C21 | H18 | 109.2° | 109.5° |
| N16 | C21 | H19 | 109.2° | 109.4° |
| C21 | C20 | H16 | 109.1° | 109.5° |
| C21 | C20 | H17 | 109.0° | 109.5° |
| C20 | C21 | H18 | 109.2° | 109.5° |
| C20 | C21 | H19 | 109.2° | 109.5° |
| N11 | C10 | C14 | 110.1° | 108.3° |
| N11 | C10 | C07 | 123.9° | 125.8° |
| C14 | C10 | C07 | 124.4° | 125.9° |
| C10 | C14 | H7 | 111.2° | 110.8° |
| C10 | C14 | H8 | 111.2° | 110.8° |
| C10 | C07 | C06 | 120.0° | 120.0° |
| C10 | C07 | C08 | 120.7° | 120.0° |
| C07 | C06 | C05 | 120.3° | 120.0° |
| C06 | C07 | C08 | 119.2° | 120.0° |
| C07 | C06 | H2 | 119.8° | 120.0° |
| C06 | C05 | C04 | 120.4° | 120.0° |
| C06 | C05 | H1 | 119.8° | 120.0° |
| C05 | C06 | H2 | 119.8° | 120.0° |
| C07 | C08 | C09 | 120.4° | 120.0° |
| C07 | C08 | H3 | 119.8° | 120.0° |
| N01 | C02 | C04 | 120.4° | 120.0° |
| N01 | C02 | N03 | 119.1° | 120.0° |
| C02 | N01 | H22 | 112.0° | 120.0° |
| C05 | C04 | C09 | 119.4° | 120.0° |
| C05 | C04 | C02 | 120.2° | 120.0° |
| C04 | C05 | H1 | 119.8° | 120.0° |
| C08 | C09 | C04 | 120.2° | 120.0° |
| C09 | C08 | H3 | 119.8° | 120.0° |
| C08 | C09 | H4 | 119.9° | 119.9° |
| C09 | C04 | C02 | 120.5° | 120.0° |
| C04 | C09 | H4 | 119.9° | 120.0° |
| C04 | C02 | N03 | 120.5° | 120.0° |
| C02 | N03 | H23 | 120.0° | 120.1° |
| C02 | N03 | H24 | 120.0° | 120.0° |
| H7 | C14 | H8 | 109.5° | 110.9° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.4° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H23 | N03 | H24 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C23 | O24 | C22 | 179.8° | 180.0° |
| O25 | C23 | C22 | C19 | 148.7° | 0.0° |
| O25 | C23 | C22 | H20 | 90.6° | 120.0° |
| O25 | C23 | C22 | H21 | 28.0° | 120.0° |
| O25 | C23 | O24 | H27 | 0.0° | 0.0° |
| O24 | C23 | C22 | C19 | 31.2° | 180.0° |
| O24 | C23 | C22 | H20 | 89.5° | 60.0° |
| O24 | C23 | C22 | H21 | 151.8° | 60.0° |
| C23 | C22 | C19 | C18 | 78.7° | 175.0° |
| C23 | C22 | C19 | H20 | 120.7° | 120.0° |
| C23 | C22 | C19 | H21 | 120.7° | 120.0° |
| C23 | C22 | C19 | C20 | 159.4° | 65.3° |
| C23 | C22 | C19 | H15 | 41.0° | 54.8° |
| C23 | C22 | H20 | H21 | 117.9° | 120.1° |
| C22 | C23 | O24 | H27 | 179.8° | 180.0° |
| C17 | C18 | C19 | H13 | 120.3° | 120.0° |
| C17 | C18 | C19 | H14 | 120.3° | 120.0° |
| C17 | C18 | C19 | C22 | 177.7° | 177.6° |
| C18 | C17 | N16 | H11 | 120.2° | 120.0° |
| C18 | C17 | N16 | H12 | 120.2° | 120.0° |
| C17 | C18 | C19 | C20 | 53.9° | 57.6° |
| C18 | C17 | N16 | C15 | 179.7° | 174.2° |
| C18 | C17 | N16 | C21 | 61.0° | 61.7° |
| C18 | C17 | H11 | H12 | 119.4° | 119.9° |
| C17 | C18 | H13 | H14 | 119.1° | 120.1° |
| C17 | C18 | C19 | H15 | 62.6° | 62.2° |
| C18 | C19 | C22 | C20 | 121.9° | 119.7° |
| C18 | C19 | C22 | H15 | 119.7° | 120.2° |
| C19 | C18 | C17 | N16 | 58.3° | 59.2° |
| C18 | C19 | C20 | H15 | 116.5° | 119.9° |
| C18 | C19 | C20 | C21 | 54.3° | 57.7° |
| C19 | C18 | C17 | H11 | 178.5° | 179.2° |
| C19 | C18 | C17 | H12 | 61.9° | 60.8° |
| C19 | C18 | H13 | H14 | 119.1° | 120.1° |
| C18 | C19 | C20 | H16 | 174.6° | 177.6° |
| C18 | C19 | C20 | H17 | 66.0° | 62.3° |
| C18 | C19 | C22 | H20 | 160.6° | 55.0° |
| C18 | C19 | C22 | H21 | 42.0° | 65.0° |
| C22 | C19 | C20 | H15 | 118.3° | 120.2° |
| C22 | C19 | C20 | C21 | 179.6° | 177.6° |
| C22 | C19 | C18 | H13 | 62.0° | 62.5° |
| C22 | C19 | C18 | H14 | 57.4° | 57.6° |
| C22 | C19 | C20 | H16 | 60.1° | 62.5° |
| C22 | C19 | C20 | H17 | 59.3° | 57.6° |
| C19 | C22 | H20 | H21 | 117.9° | 120.0° |
| C17 | N16 | C15 | C13 | 59.4° | 170.0° |
| C17 | N16 | C15 | C21 | 120.3° | 124.2° |
| C17 | N16 | C21 | C20 | 61.5° | 61.7° |
| C17 | N16 | C15 | H9 | 179.9° | 70.0° |
| C17 | N16 | C15 | H10 | 61.2° | 50.0° |
| N16 | C17 | H11 | H12 | 119.5° | 120.0° |
| N16 | C17 | C18 | H13 | 178.6° | 179.1° |
| N16 | C17 | C18 | H14 | 61.9° | 60.8° |
| C17 | N16 | C21 | H18 | 178.3° | 58.3° |
| C17 | N16 | C21 | H19 | 58.6° | 178.3° |
| C19 | C20 | C21 | N16 | 59.4° | 59.2° |
| C19 | C20 | C21 | H16 | 120.3° | 120.0° |
| C19 | C20 | C21 | H17 | 120.3° | 120.0° |
| C20 | C19 | C18 | H13 | 174.2° | 177.6° |
| C20 | C19 | C18 | H14 | 66.4° | 62.3° |
| C19 | C20 | H16 | H17 | 119.2° | 120.1° |
| C19 | C20 | C21 | H18 | 179.6° | 60.8° |
| C19 | C20 | C21 | H19 | 60.7° | 179.2° |
| C20 | C19 | C22 | H20 | 38.7° | 174.7° |
| C20 | C19 | C22 | H21 | 79.9° | 54.7° |
| O12 | C13 | C15 | C14 | 115.5° | 112.3° |
| O12 | C13 | C15 | H6 | 122.4° | 123.9° |
| O12 | C13 | C14 | H6 | 117.2° | 118.3° |
| O12 | C13 | C15 | N16 | 108.6° | 72.7° |
| C13 | O12 | N11 | C10 | 33.8° | 17.3° |
| O12 | C13 | C14 | C10 | 11.5° | 24.4° |
| O12 | C13 | C14 | H7 | 130.4° | 142.6° |
| O12 | C13 | C14 | H8 | 107.4° | 93.9° |
| O12 | C13 | C15 | H9 | 130.8° | 167.3° |
| O12 | C13 | C15 | H10 | 11.9° | 47.3° |
| N11 | O12 | C13 | C15 | 96.0° | 143.4° |
| N11 | O12 | C13 | C14 | 26.2° | 25.4° |
| O12 | N11 | C10 | C14 | 25.5° | 0.0° |
| O12 | N11 | C10 | C07 | 140.3° | 179.7° |
| N11 | O12 | C13 | H6 | 142.5° | 92.8° |
| C15 | C13 | C14 | H6 | 121.9° | 123.7° |
| C13 | C15 | N16 | H9 | 120.6° | 120.0° |
| C13 | C15 | N16 | H10 | 120.6° | 120.0° |
| C13 | C15 | N16 | C21 | 179.7° | 65.8° |
| C15 | C13 | C14 | C10 | 109.4° | 142.3° |
| C15 | C13 | C14 | H7 | 9.5° | 99.4° |
| C15 | C13 | C14 | H8 | 131.7° | 24.1° |
| C13 | C15 | H9 | H10 | 118.2° | 120.0° |
| C14 | C13 | C15 | N16 | 135.9° | 175.0° |
| C13 | C14 | C10 | N11 | 8.4° | 15.7° |
| C13 | C14 | C10 | H7 | 118.9° | 118.2° |
| C13 | C14 | C10 | H8 | 118.8° | 118.2° |
| C13 | C14 | C10 | C07 | 157.4° | 164.6° |
| C13 | C14 | H7 | H8 | 123.2° | 123.4° |
| C14 | C13 | C15 | H9 | 15.3° | 55.0° |
| C14 | C13 | C15 | H10 | 103.5° | 65.0° |
| C15 | N16 | C21 | C20 | 177.2° | 174.2° |
| N16 | C15 | C13 | H6 | 13.8° | 51.2° |
| N16 | C15 | H9 | H10 | 118.2° | 120.0° |
| C15 | N16 | C17 | H11 | 59.5° | 54.1° |
| C15 | N16 | C17 | H12 | 60.1° | 65.8° |
| C15 | N16 | C21 | H18 | 57.0° | 65.8° |
| C15 | N16 | C21 | H19 | 62.7° | 54.2° |
| N16 | C21 | C20 | H18 | 120.2° | 120.0° |
| N16 | C21 | C20 | H19 | 120.2° | 120.0° |
| C21 | N16 | C15 | H9 | 59.7° | 54.2° |
| C21 | N16 | C15 | H10 | 59.1° | 174.2° |
| C21 | N16 | C17 | H11 | 178.9° | 178.2° |
| C21 | N16 | C17 | H12 | 59.2° | 58.3° |
| N16 | C21 | C20 | H16 | 179.7° | 179.1° |
| N16 | C21 | C20 | H17 | 60.8° | 60.8° |
| N16 | C21 | H18 | H19 | 119.5° | 120.0° |
| C21 | C20 | C19 | H15 | 62.2° | 62.2° |
| C21 | C20 | H16 | H17 | 119.2° | 120.1° |
| C20 | C21 | H18 | H19 | 119.5° | 120.0° |
| N11 | C10 | C14 | C07 | 165.7° | 179.7° |
| N11 | C10 | C07 | C06 | 4.4° | 0.4° |
| N11 | C10 | C07 | C08 | 175.5° | 179.6° |
| N11 | C10 | C14 | H7 | 110.5° | 133.9° |
| N11 | C10 | C14 | H8 | 127.2° | 102.5° |
| C14 | C10 | C07 | C06 | 168.2° | 180.0° |
| C14 | C10 | C07 | C08 | 11.7° | 0.0° |
| C10 | C14 | C13 | H6 | 128.7° | 93.9° |
| C10 | C14 | H7 | H8 | 123.3° | 123.5° |
| C10 | C07 | C06 | C08 | 179.9° | 180.0° |
| C10 | C07 | C06 | C05 | 180.0° | 180.0° |
| C10 | C07 | C08 | C09 | 180.0° | 180.0° |
| C10 | C07 | C06 | H2 | 0.0° | 0.0° |
| C10 | C07 | C08 | H3 | 0.0° | 0.0° |
| C07 | C10 | C14 | H7 | 83.8° | 46.4° |
| C07 | C10 | C14 | H8 | 38.5° | 77.1° |
| C07 | C06 | C05 | H2 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C06 | C05 | H1 | 179.7° | 180.0° |
| C06 | C07 | C08 | H3 | 179.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C04 | H1 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.2° | 0.0° |
| C06 | C05 | C04 | C02 | 180.0° | 179.7° |
| C07 | C08 | C09 | H3 | 180.0° | 179.9° |
| C07 | C08 | C09 | C04 | 0.1° | 0.0° |
| C08 | C07 | C06 | H2 | 179.8° | 180.0° |
| C07 | C08 | C09 | H4 | 179.9° | 179.7° |
| N01 | C02 | C04 | C05 | 116.8° | 179.4° |
| N01 | C02 | C04 | C09 | 63.4° | 0.2° |
| N01 | C02 | C04 | N03 | 179.9° | 179.8° |
| N01 | C02 | N03 | H23 | 179.9° | 179.7° |
| N01 | C02 | N03 | H24 | 0.1° | 0.2° |
| C05 | C04 | C09 | C08 | 0.2° | 0.0° |
| C05 | C04 | C09 | C02 | 179.8° | 179.7° |
| C05 | C04 | C02 | N03 | 63.3° | 0.4° |
| C04 | C05 | C06 | H2 | 179.7° | 179.9° |
| C05 | C04 | C09 | H4 | 179.8° | 179.7° |
| C08 | C09 | C04 | H4 | 180.0° | 179.7° |
| C08 | C09 | C04 | C02 | 180.0° | 179.7° |
| C09 | C04 | C02 | N03 | 116.5° | 180.0° |
| C09 | C04 | C05 | H1 | 179.7° | 180.0° |
| C04 | C09 | C08 | H3 | 179.9° | 180.0° |
| C02 | C04 | C05 | H1 | 0.1° | 0.4° |
| C02 | C04 | C09 | H4 | 0.0° | 0.0° |
| C04 | C02 | N01 | H22 | 179.9° | 179.8° |
| C04 | C02 | N03 | H23 | 0.0° | 0.0° |
| C04 | C02 | N03 | H24 | 180.0° | 180.0° |
| N03 | C02 | N01 | H22 | 0.0° | 0.0° |
| C02 | N03 | H23 | H24 | 179.9° | 180.0° |
| H1 | C05 | C06 | H2 | 0.3° | 0.0° |
| H3 | C08 | C09 | H4 | 0.1° | 0.3° |
| H6 | C13 | C14 | H7 | 112.4° | 24.3° |
| H6 | C13 | C14 | H8 | 9.8° | 147.8° |
| H6 | C13 | C15 | H9 | 106.8° | 68.8° |
| H6 | C13 | C15 | H10 | 134.4° | 171.2° |
| H11 | C17 | C18 | H13 | 61.2° | 60.9° |
| H11 | C17 | C18 | H14 | 58.2° | 59.2° |
| H12 | C17 | C18 | H13 | 58.4° | 59.1° |
| H12 | C17 | C18 | H14 | 177.9° | 179.2° |
| H13 | C18 | C19 | H15 | 57.7° | 57.7° |
| H14 | C18 | C19 | H15 | 177.1° | 177.8° |
| H15 | C19 | C20 | H16 | 58.1° | 57.8° |
| H15 | C19 | C20 | H17 | 177.6° | 177.8° |
| H15 | C19 | C22 | H20 | 79.7° | 65.1° |
| H15 | C19 | C22 | H21 | 161.7° | 174.9° |
| H16 | C20 | C21 | H18 | 60.1° | 59.2° |
| H16 | C20 | C21 | H19 | 59.5° | 60.9° |
| H17 | C20 | C21 | H18 | 59.3° | 179.2° |
| H17 | C20 | C21 | H19 | 179.0° | 59.2° |
