ONF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.21Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C02 | O19 | sing | 1.34Å | 1.22Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.41Å | 1.48Å | |
| C13 | N17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.39Å | Aromatic |
| C12 | O18 | doub | 1.21Å | 1.22Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| N17 | H22 | sing | 0.97Å | 1.00Å | |
| O19 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 118.5° | 120.0° |
| O01 | C02 | O19 | 124.7° | 120.0° |
| C02 | C03 | C04 | 110.7° | 109.5° |
| C03 | C02 | O19 | 116.6° | 120.0° |
| C02 | C03 | H1 | 109.2° | 109.4° |
| C02 | C03 | H2 | 109.2° | 109.5° |
| C03 | C04 | C05 | 112.1° | 109.5° |
| C04 | C03 | H1 | 109.2° | 109.4° |
| C04 | C03 | H2 | 109.2° | 109.5° |
| C03 | C04 | H3 | 108.8° | 109.5° |
| C03 | C04 | H4 | 108.8° | 109.5° |
| C02 | O19 | H23 | 109.5° | 117.0° |
| C04 | C05 | C06 | 111.7° | 109.4° |
| C05 | C04 | H3 | 108.8° | 109.5° |
| C05 | C04 | H4 | 108.8° | 109.5° |
| C04 | C05 | H5 | 108.9° | 109.5° |
| C04 | C05 | H6 | 108.9° | 109.4° |
| C05 | C06 | C07 | 111.3° | 109.5° |
| C06 | C05 | H5 | 108.9° | 109.5° |
| C06 | C05 | H6 | 108.9° | 109.5° |
| C05 | C06 | H7 | 109.0° | 109.5° |
| C05 | C06 | H8 | 109.0° | 109.5° |
| C06 | C07 | C08 | 112.2° | 109.5° |
| C07 | C06 | H7 | 109.0° | 109.5° |
| C07 | C06 | H8 | 109.0° | 109.4° |
| C06 | C07 | H9 | 108.8° | 109.4° |
| C06 | C07 | H10 | 108.8° | 109.5° |
| C07 | C08 | C09 | 111.4° | 109.5° |
| C08 | C07 | H9 | 108.8° | 109.5° |
| C08 | C07 | H10 | 108.8° | 109.5° |
| C07 | C08 | H11 | 109.0° | 109.4° |
| C07 | C08 | H12 | 109.0° | 109.4° |
| C08 | C09 | C10 | 112.1° | 109.5° |
| C09 | C08 | H11 | 109.0° | 109.4° |
| C09 | C08 | H12 | 109.0° | 109.5° |
| C08 | C09 | H13 | 108.8° | 109.4° |
| C08 | C09 | H14 | 108.8° | 109.5° |
| C09 | C10 | C11 | 112.0° | 109.5° |
| C10 | C09 | H13 | 108.8° | 109.4° |
| C10 | C09 | H14 | 108.8° | 109.5° |
| C09 | C10 | H15 | 108.8° | 109.4° |
| C09 | C10 | H16 | 108.8° | 109.5° |
| C15 | C14 | C13 | 108.3° | 107.0° |
| C14 | C15 | C16 | 108.9° | 107.9° |
| C15 | C14 | H19 | 125.9° | 126.6° |
| C14 | C15 | H20 | 125.5° | 126.0° |
| C14 | C13 | C12 | 127.7° | 126.3° |
| C14 | C13 | N17 | 106.4° | 107.4° |
| C13 | C14 | H19 | 125.8° | 126.5° |
| C15 | C16 | N17 | 106.3° | 109.0° |
| C16 | C15 | H20 | 125.5° | 126.1° |
| C15 | C16 | H21 | 126.8° | 125.5° |
| C10 | C11 | C12 | 113.0° | 109.5° |
| C11 | C10 | H15 | 108.8° | 109.5° |
| C11 | C10 | H16 | 108.8° | 109.5° |
| C10 | C11 | H17 | 108.6° | 109.5° |
| C10 | C11 | H18 | 108.6° | 109.4° |
| C11 | C12 | C13 | 117.6° | 120.0° |
| C11 | C12 | O18 | 121.2° | 120.0° |
| C12 | C11 | H17 | 108.5° | 109.5° |
| C12 | C11 | H18 | 108.6° | 109.5° |
| C12 | C13 | N17 | 125.9° | 126.3° |
| C13 | C12 | O18 | 121.2° | 120.0° |
| C13 | N17 | C16 | 110.1° | 108.7° |
| C13 | N17 | H22 | 124.9° | 125.7° |
| N17 | C16 | H21 | 126.9° | 125.5° |
| C16 | N17 | H22 | 125.0° | 125.6° |
| H1 | C03 | H2 | 109.4° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.4° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O19 | 174.9° | 179.8° |
| O01 | C02 | C03 | C04 | 96.4° | 0.1° |
| O01 | C02 | C03 | H1 | 23.8° | 120.0° |
| O01 | C02 | C03 | H2 | 143.4° | 120.0° |
| O01 | C02 | O19 | H23 | 0.0° | 0.1° |
| C02 | C03 | C04 | H1 | 120.2° | 119.9° |
| C02 | C03 | C04 | H2 | 120.2° | 120.0° |
| C02 | C03 | C04 | C05 | 164.6° | 180.0° |
| C02 | C03 | H1 | H2 | 119.4° | 120.0° |
| C02 | C03 | C04 | H3 | 44.2° | 60.0° |
| C02 | C03 | C04 | H4 | 75.0° | 59.9° |
| C03 | C02 | O19 | H23 | 174.5° | 179.7° |
| C04 | C03 | C02 | O19 | 88.7° | 179.8° |
| C03 | C04 | C05 | H3 | 120.4° | 120.0° |
| C03 | C04 | C05 | H4 | 120.4° | 120.1° |
| C03 | C04 | C05 | C06 | 153.0° | 180.0° |
| C04 | C03 | H1 | H2 | 119.5° | 120.0° |
| C03 | C04 | H3 | H4 | 118.8° | 120.0° |
| C03 | C04 | C05 | H5 | 86.7° | 60.0° |
| C03 | C04 | C05 | H6 | 32.6° | 60.0° |
| O19 | C02 | C03 | H1 | 151.1° | 59.8° |
| O19 | C02 | C03 | H2 | 31.5° | 60.2° |
| C04 | C05 | C06 | H5 | 120.3° | 120.0° |
| C04 | C05 | C06 | H6 | 120.3° | 119.9° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C05 | C04 | C03 | H1 | 75.2° | 60.0° |
| C05 | C04 | C03 | H2 | 44.4° | 60.0° |
| C05 | C04 | H3 | H4 | 118.8° | 120.0° |
| C04 | C05 | H5 | H6 | 119.0° | 120.0° |
| C04 | C05 | C06 | H7 | 59.4° | 60.0° |
| C04 | C05 | C06 | H8 | 60.0° | 60.1° |
| C05 | C06 | C07 | H7 | 120.3° | 120.0° |
| C05 | C06 | C07 | H8 | 120.3° | 120.0° |
| C05 | C06 | C07 | C08 | 170.1° | 180.0° |
| C06 | C05 | C04 | H3 | 32.6° | 60.0° |
| C06 | C05 | C04 | H4 | 86.6° | 60.0° |
| C06 | C05 | H5 | H6 | 119.0° | 120.0° |
| C05 | C06 | H7 | H8 | 119.1° | 120.0° |
| C05 | C06 | C07 | H9 | 69.4° | 60.0° |
| C05 | C06 | C07 | H10 | 49.7° | 60.0° |
| C06 | C07 | C08 | H9 | 120.4° | 120.0° |
| C06 | C07 | C08 | H10 | 120.4° | 120.0° |
| C06 | C07 | C08 | C09 | 171.7° | 180.0° |
| C07 | C06 | C05 | H5 | 59.9° | 60.0° |
| C07 | C06 | C05 | H6 | 59.4° | 60.1° |
| C07 | C06 | H7 | H8 | 119.2° | 120.0° |
| C06 | C07 | H9 | H10 | 118.8° | 120.0° |
| C06 | C07 | C08 | H11 | 68.0° | 60.0° |
| C06 | C07 | C08 | H12 | 51.4° | 60.0° |
| C07 | C08 | C09 | H11 | 120.3° | 119.9° |
| C07 | C08 | C09 | H12 | 120.3° | 120.0° |
| C07 | C08 | C09 | C10 | 179.4° | 180.0° |
| C08 | C07 | C06 | H7 | 49.9° | 60.0° |
| C08 | C07 | C06 | H8 | 69.6° | 60.0° |
| C08 | C07 | H9 | H10 | 118.7° | 120.1° |
| C07 | C08 | H11 | H12 | 119.2° | 120.0° |
| C07 | C08 | C09 | H13 | 60.2° | 60.1° |
| C07 | C08 | C09 | H14 | 59.0° | 60.0° |
| C08 | C09 | C10 | H13 | 120.4° | 119.9° |
| C08 | C09 | C10 | H14 | 120.4° | 120.0° |
| C08 | C09 | C10 | C11 | 159.6° | 180.0° |
| C09 | C08 | C07 | H9 | 51.2° | 60.1° |
| C09 | C08 | C07 | H10 | 67.9° | 59.9° |
| C09 | C08 | H11 | H12 | 119.1° | 120.1° |
| C08 | C09 | H13 | H14 | 118.8° | 120.0° |
| C08 | C09 | C10 | H15 | 80.0° | 60.1° |
| C08 | C09 | C10 | H16 | 39.3° | 59.9° |
| C09 | C10 | C11 | H15 | 120.4° | 120.0° |
| C09 | C10 | C11 | H16 | 120.4° | 120.1° |
| C09 | C10 | C11 | C12 | 178.9° | 180.0° |
| C10 | C09 | C08 | H11 | 59.1° | 60.1° |
| C10 | C09 | C08 | H12 | 60.3° | 60.0° |
| C10 | C09 | H13 | H14 | 118.8° | 120.0° |
| C09 | C10 | H15 | H16 | 118.8° | 120.0° |
| C09 | C10 | C11 | H17 | 58.4° | 60.0° |
| C09 | C10 | C11 | H18 | 60.6° | 60.0° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | H20 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| C15 | C14 | C13 | N17 | 0.3° | 0.3° |
| C14 | C15 | C16 | N17 | 0.2° | 0.2° |
| C14 | C15 | C16 | H21 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C11 | 4.7° | 0.4° |
| C14 | C13 | C12 | N17 | 178.7° | 179.7° |
| C14 | C13 | N17 | C16 | 0.5° | 0.4° |
| C14 | C13 | C12 | O18 | 178.5° | 179.7° |
| C13 | C14 | C15 | H20 | 179.9° | 180.0° |
| C14 | C13 | N17 | H22 | 179.6° | 179.6° |
| C15 | C16 | N17 | C13 | 0.4° | 0.4° |
| C15 | C16 | N17 | H21 | 180.0° | 179.8° |
| C16 | C15 | C14 | H19 | 179.9° | 180.0° |
| C15 | C16 | N17 | H22 | 179.6° | 179.6° |
| C10 | C11 | C12 | H17 | 120.5° | 120.0° |
| C10 | C11 | C12 | H18 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 163.1° | 180.0° |
| C10 | C11 | C12 | O18 | 13.7° | 0.0° |
| C11 | C10 | C09 | H13 | 39.2° | 60.0° |
| C11 | C10 | C09 | H14 | 80.0° | 60.0° |
| C11 | C10 | H15 | H16 | 118.9° | 120.0° |
| C10 | C11 | H17 | H18 | 118.4° | 120.0° |
| C11 | C12 | C13 | O18 | 176.8° | 180.0° |
| C11 | C12 | C13 | N17 | 174.0° | 180.0° |
| C12 | C11 | C10 | H15 | 60.8° | 60.0° |
| C12 | C11 | C10 | H16 | 58.5° | 60.0° |
| C12 | C11 | H17 | H18 | 118.4° | 120.0° |
| C12 | C13 | N17 | C16 | 179.4° | 179.9° |
| C13 | C12 | C11 | H17 | 42.5° | 60.0° |
| C13 | C12 | C11 | H18 | 76.4° | 60.0° |
| C12 | C13 | C14 | H19 | 0.7° | 0.0° |
| C12 | C13 | N17 | H22 | 0.6° | 0.1° |
| C13 | N17 | C16 | H22 | 180.0° | 180.0° |
| N17 | C13 | C12 | O18 | 2.8° | 0.0° |
| N17 | C13 | C14 | H19 | 179.6° | 179.8° |
| C13 | N17 | C16 | H21 | 179.6° | 179.8° |
| N17 | C16 | C15 | H20 | 179.8° | 179.7° |
| O18 | C12 | C11 | H17 | 134.2° | 120.0° |
| O18 | C12 | C11 | H18 | 106.8° | 120.0° |
| H1 | C03 | C04 | H3 | 164.4° | 180.0° |
| H1 | C03 | C04 | H4 | 45.2° | 60.0° |
| H2 | C03 | C04 | H3 | 76.0° | 60.0° |
| H2 | C03 | C04 | H4 | 164.8° | 180.0° |
| H3 | C04 | C05 | H5 | 152.9° | 180.0° |
| H3 | C04 | C05 | H6 | 87.7° | 60.0° |
| H4 | C04 | C05 | H5 | 33.7° | 60.0° |
| H4 | C04 | C05 | H6 | 153.0° | 179.9° |
| H5 | C05 | C06 | H7 | 179.8° | 180.0° |
| H5 | C05 | C06 | H8 | 60.4° | 60.0° |
| H6 | C05 | C06 | H7 | 60.9° | 60.0° |
| H6 | C05 | C06 | H8 | 179.7° | NaN° |
| H7 | C06 | C07 | H9 | 170.3° | 180.0° |
| H7 | C06 | C07 | H10 | 70.5° | 60.1° |
| H8 | C06 | C07 | H9 | 50.8° | 60.0° |
| H8 | C06 | C07 | H10 | 170.0° | 179.9° |
| H9 | C07 | C08 | H11 | 171.5° | 180.0° |
| H9 | C07 | C08 | H12 | 69.0° | 60.0° |
| H10 | C07 | C08 | H11 | 52.4° | 60.0° |
| H10 | C07 | C08 | H12 | 171.8° | 180.0° |
| H11 | C08 | C09 | H13 | 179.5° | 180.0° |
| H11 | C08 | C09 | H14 | 61.3° | 60.0° |
| H12 | C08 | C09 | H13 | 60.1° | 60.0° |
| H12 | C08 | C09 | H14 | 179.3° | 180.0° |
| H13 | C09 | C10 | H15 | 159.6° | 180.0° |
| H13 | C09 | C10 | H16 | 81.1° | 60.0° |
| H14 | C09 | C10 | H15 | 40.4° | 60.0° |
| H14 | C09 | C10 | H16 | 159.6° | 180.0° |
| H15 | C10 | C11 | H17 | 178.7° | 180.0° |
| H15 | C10 | C11 | H18 | 59.7° | 60.0° |
| H16 | C10 | C11 | H17 | 62.0° | 60.1° |
| H16 | C10 | C11 | H18 | 179.0° | 180.0° |
| H19 | C14 | C15 | H20 | 0.1° | 0.0° |
| H20 | C15 | C16 | H21 | 0.2° | 0.1° |
| H21 | C16 | N17 | H22 | 0.4° | 0.2° |
