NFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.46Å | |
| O1 | C17 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | doub | 1.42Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C1 | sing | 1.46Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| O3 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | N2 | sing | 1.37Å | 1.41Å | |
| C14 | C12 | sing | 1.51Å | 1.51Å | |
| N2 | C16 | sing | 1.49Å | 1.46Å | |
| N2 | C13 | sing | 1.48Å | 1.44Å | |
| C16 | C21 | sing | 1.51Å | 1.58Å | |
| C16 | C15 | sing | 1.55Å | 1.58Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| C21 | O4 | sing | 1.22Å | 1.24Å | |
| C21 | O5 | doub | 1.22Å | 1.25Å | |
| C15 | C19 | sing | 1.53Å | 1.53Å | |
| C15 | C20 | sing | 1.53Å | 1.54Å | |
| C15 | S1 | sing | 1.85Å | 1.83Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| S1 | C13 | sing | 1.84Å | 1.83Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| C12 | N1 | sing | 1.47Å | 1.48Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| N1 | C11 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.39Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C17 | 103.5° | 106.8° |
| O1 | C2 | C3 | 123.8° | 119.8° |
| O1 | C2 | C1 | 116.3° | 119.8° |
| O1 | C17 | C18 | 123.8° | 109.5° |
| O1 | C17 | H171 | 107.1° | 109.4° |
| O1 | C17 | H172 | 107.1° | 109.5° |
| C3 | C4 | C10 | 118.8° | 120.8° |
| C3 | C4 | H4 | 120.7° | 119.6° |
| C4 | C3 | C2 | 120.8° | 121.8° |
| C4 | C3 | H3 | 119.6° | 119.1° |
| C10 | C4 | H4 | 120.6° | 119.6° |
| C4 | C10 | C9 | 120.8° | 119.6° |
| C4 | C10 | C5 | 119.3° | 121.2° |
| C2 | C3 | H3 | 119.6° | 119.1° |
| C3 | C2 | C1 | 119.9° | 120.4° |
| C9 | C10 | C5 | 119.9° | 119.2° |
| C10 | C9 | C1 | 119.9° | 118.9° |
| C10 | C9 | C8 | 120.3° | 119.7° |
| C10 | C5 | C6 | 119.3° | 119.7° |
| C10 | C5 | H5 | 120.6° | 120.2° |
| C2 | C1 | C9 | 119.9° | 118.6° |
| C2 | C1 | C11 | 106.8° | 120.7° |
| C1 | C9 | C8 | 119.9° | 121.4° |
| C9 | C1 | C11 | 133.0° | 120.7° |
| C9 | C8 | C7 | 119.9° | 119.6° |
| C9 | C8 | H8 | 120.3° | 120.2° |
| C1 | C11 | N1 | 121.8° | 120.0° |
| C1 | C11 | O2 | 119.0° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.2° |
| C5 | C6 | C7 | 120.8° | 120.9° |
| C5 | C6 | H6 | 119.6° | 119.6° |
| C7 | C6 | H6 | 119.6° | 119.5° |
| C6 | C7 | C8 | 119.8° | 120.9° |
| C6 | C7 | H7 | 120.2° | 119.6° |
| C8 | C7 | H7 | 120.0° | 119.5° |
| C7 | C8 | H8 | 119.8° | 120.2° |
| O3 | C14 | N2 | 130.2° | 134.0° |
| O3 | C14 | C12 | 137.4° | 134.1° |
| N2 | C14 | C12 | 92.4° | 91.8° |
| C14 | N2 | C16 | 126.4° | 115.7° |
| C14 | N2 | C13 | 92.4° | 93.7° |
| C14 | C12 | C13 | 84.9° | 86.4° |
| C14 | C12 | N1 | 117.4° | 113.7° |
| C14 | C12 | H12 | 123.0° | 113.8° |
| C16 | N2 | C13 | 120.9° | 114.3° |
| N2 | C16 | C21 | 108.2° | 108.3° |
| N2 | C16 | C15 | 106.1° | 111.9° |
| N2 | C16 | H16 | 114.9° | 109.5° |
| N2 | C13 | S1 | 105.6° | 104.3° |
| N2 | C13 | C12 | 90.3° | 87.1° |
| N2 | C13 | H13 | 128.0° | 116.7° |
| C21 | C16 | C15 | 115.8° | 109.0° |
| C21 | C16 | H16 | 105.0° | 109.1° |
| C16 | C21 | O4 | 117.7° | 120.0° |
| C16 | C21 | O5 | 116.5° | 120.0° |
| C15 | C16 | H16 | 107.2° | 109.0° |
| C16 | C15 | C19 | 108.8° | 111.6° |
| C16 | C15 | C20 | 113.8° | 111.6° |
| C16 | C15 | S1 | 107.2° | 98.6° |
| O4 | C21 | O5 | 125.8° | 120.0° |
| C19 | C15 | C20 | 110.0° | 111.3° |
| C19 | C15 | S1 | 108.1° | 111.6° |
| C15 | C19 | H191 | 112.5° | 109.5° |
| C15 | C19 | H192 | 108.8° | 109.5° |
| C15 | C19 | H193 | 112.5° | 109.4° |
| C20 | C15 | S1 | 108.7° | 111.6° |
| C15 | C20 | H201 | 110.7° | 109.5° |
| C15 | C20 | H202 | 113.8° | 109.5° |
| C15 | C20 | H203 | 110.6° | 109.5° |
| C15 | S1 | C13 | 95.6° | 97.1° |
| H191 | C19 | H192 | 112.4° | 109.5° |
| H191 | C19 | H193 | 98.0° | 109.4° |
| H192 | C19 | H193 | 112.5° | 109.5° |
| H201 | C20 | H202 | 110.6° | 109.5° |
| H201 | C20 | H203 | 99.7° | 109.5° |
| H202 | C20 | H203 | 110.6° | 109.4° |
| S1 | C13 | C12 | 122.2° | 114.2° |
| S1 | C13 | H13 | 99.7° | 115.0° |
| C12 | C13 | H13 | 113.1° | 116.0° |
| C13 | C12 | N1 | 117.5° | 113.7° |
| C13 | C12 | H12 | 122.9° | 113.8° |
| N1 | C12 | H12 | 93.9° | 112.9° |
| C12 | N1 | C11 | 116.7° | 120.0° |
| C12 | N1 | HN1 | 125.3° | 120.0° |
| C11 | N1 | HN1 | 118.0° | 120.0° |
| N1 | C11 | O2 | 119.2° | 120.0° |
| C18 | C17 | H171 | 107.1° | 109.4° |
| C18 | C17 | H172 | 107.1° | 109.5° |
| C17 | C18 | H181 | 107.1° | 109.5° |
| C17 | C18 | H182 | 123.8° | 109.5° |
| C17 | C18 | H183 | 107.1° | 109.4° |
| H171 | C17 | H172 | 102.6° | 109.5° |
| H181 | C18 | H182 | 107.1° | 109.5° |
| H181 | C18 | H183 | 102.6° | 109.4° |
| H182 | C18 | H183 | 107.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C4 | 177.8° | 180.0° |
| O1 | C2 | C3 | C1 | 177.7° | 179.8° |
| O1 | C2 | C3 | H3 | 2.2° | 0.0° |
| O1 | C2 | C1 | C9 | 177.9° | 179.8° |
| O1 | C2 | C1 | C11 | 7.0° | 0.0° |
| C2 | O1 | C17 | C18 | 160.1° | 180.0° |
| C2 | O1 | C17 | H171 | 34.8° | 60.0° |
| C2 | O1 | C17 | H172 | 74.7° | 59.9° |
| C17 | O1 | C2 | C3 | 20.1° | 0.1° |
| C17 | O1 | C2 | C1 | 157.6° | 179.7° |
| O1 | C17 | C18 | H171 | 125.2° | 119.9° |
| O1 | C17 | C18 | H172 | 125.3° | 120.1° |
| O1 | C17 | H171 | H172 | 112.6° | 120.0° |
| O1 | C17 | C18 | H181 | 54.8° | 180.0° |
| O1 | C17 | C18 | H182 | 180.0° | 59.9° |
| O1 | C17 | C18 | H183 | 54.7° | 60.1° |
| C3 | C4 | C10 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C10 | C9 | 0.2° | 0.0° |
| C3 | C4 | C10 | C5 | 179.4° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.2° |
| C10 | C4 | C3 | C2 | 0.2° | 0.0° |
| C10 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C10 | C9 | C5 | 179.2° | 179.9° |
| C4 | C10 | C9 | C1 | 0.2° | 0.3° |
| C4 | C10 | C9 | C8 | 179.4° | 179.9° |
| C4 | C10 | C5 | C6 | 179.9° | 179.9° |
| C4 | C10 | C5 | H5 | 0.0° | 0.0° |
| H4 | C4 | C3 | C2 | 179.8° | 180.0° |
| H4 | C4 | C3 | H3 | 0.3° | 0.0° |
| H4 | C4 | C10 | C9 | 179.8° | 180.0° |
| H4 | C4 | C10 | C5 | 0.6° | 0.1° |
| C3 | C2 | C1 | C9 | 0.1° | 0.5° |
| C3 | C2 | C1 | C11 | 175.1° | 179.8° |
| H3 | C3 | C2 | C1 | 179.8° | 179.8° |
| C10 | C9 | C1 | C2 | 0.1° | 0.5° |
| C10 | C9 | C1 | C8 | 179.6° | 179.8° |
| C10 | C9 | C1 | C11 | 173.6° | 179.8° |
| C9 | C10 | C5 | C6 | 0.9° | 0.0° |
| C9 | C10 | C5 | H5 | 179.1° | 179.9° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C5 | C10 | C9 | C1 | 179.3° | 179.8° |
| C5 | C10 | C9 | C8 | 0.2° | 0.0° |
| C10 | C5 | C6 | H5 | 180.0° | 179.9° |
| C10 | C5 | C6 | C7 | 0.9° | 0.0° |
| C10 | C5 | C6 | H6 | 179.1° | 180.0° |
| C2 | C1 | C9 | C11 | 173.5° | 179.7° |
| C2 | C1 | C9 | C8 | 179.5° | 179.7° |
| C2 | C1 | C11 | N1 | 126.4° | 89.7° |
| C2 | C1 | C11 | O2 | 54.0° | 90.3° |
| C1 | C9 | C8 | C7 | 180.0° | 179.8° |
| C1 | C9 | C8 | H8 | 0.0° | 0.2° |
| C9 | C1 | C11 | N1 | 59.6° | 90.0° |
| C9 | C1 | C11 | O2 | 120.1° | 90.0° |
| C8 | C9 | C1 | C11 | 6.0° | 0.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C1 | C11 | N1 | C12 | 179.8° | 180.0° |
| C1 | C11 | N1 | O2 | 179.6° | 180.0° |
| C1 | C11 | N1 | HN1 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| H5 | C5 | C6 | C7 | 179.1° | 180.0° |
| H5 | C5 | C6 | H6 | 0.9° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| H6 | C6 | C7 | C8 | 179.7° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| O3 | C14 | N2 | C12 | 178.9° | 178.2° |
| O3 | C14 | N2 | C16 | 47.6° | 67.0° |
| O3 | C14 | N2 | C13 | 179.7° | 173.7° |
| O3 | C14 | C12 | C13 | 179.9° | 174.0° |
| O3 | C14 | C12 | N1 | 61.5° | 71.7° |
| O3 | C14 | C12 | H12 | 53.8° | 59.5° |
| C14 | N2 | C16 | C13 | 120.1° | 107.2° |
| C14 | N2 | C16 | C21 | 138.1° | 105.0° |
| C14 | N2 | C16 | C15 | 97.1° | 134.8° |
| C14 | N2 | C16 | H16 | 21.1° | 13.8° |
| C14 | N2 | C13 | S1 | 122.2° | 122.2° |
| N2 | C14 | C12 | C13 | 1.4° | 7.8° |
| C14 | N2 | C13 | H13 | 121.6° | 109.7° |
| N2 | C14 | C12 | N1 | 119.8° | 106.5° |
| N2 | C14 | C12 | H12 | 124.9° | 122.3° |
| C12 | C14 | N2 | C16 | 133.5° | 111.2° |
| C14 | C12 | C13 | S1 | 107.4° | 111.7° |
| C14 | C12 | C13 | N1 | 118.3° | 114.4° |
| C14 | C12 | C13 | H12 | 126.4° | 114.4° |
| C14 | C12 | C13 | H13 | 133.6° | 111.1° |
| C14 | C12 | N1 | H12 | 130.5° | 131.6° |
| C14 | C12 | N1 | C11 | 39.5° | 106.3° |
| C14 | C12 | N1 | HN1 | 140.5° | 73.7° |
| N2 | C16 | C21 | C15 | 118.8° | 122.0° |
| N2 | C16 | C21 | H16 | 123.1° | 119.1° |
| N2 | C16 | C15 | H16 | 123.2° | 121.3° |
| N2 | C16 | C21 | O4 | 54.8° | 147.9° |
| N2 | C16 | C21 | O5 | 124.5° | 32.0° |
| N2 | C16 | C15 | C19 | 96.3° | 80.1° |
| N2 | C16 | C15 | C20 | 140.7° | 154.7° |
| N2 | C16 | C15 | S1 | 20.4° | 37.3° |
| C16 | N2 | C13 | S1 | 13.6° | 1.8° |
| C16 | N2 | C13 | C12 | 137.3° | 112.4° |
| C16 | N2 | C13 | H13 | 102.5° | 129.9° |
| C13 | N2 | C16 | C21 | 101.8° | 147.8° |
| C13 | N2 | C16 | C15 | 23.0° | 27.6° |
| C13 | N2 | C16 | H16 | 141.3° | 93.4° |
| N2 | C13 | S1 | C15 | 0.8° | 18.8° |
| N2 | C13 | S1 | C12 | 100.5° | 93.3° |
| N2 | C13 | S1 | H13 | 134.2° | 129.1° |
| N2 | C13 | C12 | H13 | 132.2° | 118.4° |
| N2 | C13 | C12 | N1 | 119.7° | 107.1° |
| N2 | C13 | C12 | H12 | 125.0° | 121.7° |
| C21 | C16 | C15 | H16 | 116.8° | 118.9° |
| C16 | C21 | O4 | O5 | 179.2° | 179.9° |
| C21 | C16 | C15 | C19 | 143.7° | 39.7° |
| C21 | C16 | C15 | C20 | 20.7° | 85.5° |
| C21 | C16 | C15 | S1 | 99.6° | 157.1° |
| C15 | C16 | C21 | O4 | 64.1° | 90.1° |
| C15 | C16 | C21 | O5 | 116.6° | 90.0° |
| C16 | C15 | C19 | C20 | 125.3° | 125.4° |
| C16 | C15 | C19 | S1 | 116.1° | 109.2° |
| C16 | C15 | C20 | S1 | 119.4° | 109.2° |
| C16 | C15 | C19 | H191 | 54.7° | 170.6° |
| C16 | C15 | C19 | H192 | 180.0° | 69.3° |
| C16 | C15 | C19 | H193 | 54.7° | 50.7° |
| C16 | C15 | C20 | H201 | 54.7° | 50.7° |
| C16 | C15 | C20 | H202 | 180.0° | 69.4° |
| C16 | C15 | C20 | H203 | 54.8° | 170.7° |
| C16 | C15 | S1 | C13 | 12.6° | 31.5° |
| H16 | C16 | C21 | O4 | 177.9° | 28.8° |
| H16 | C16 | C21 | O5 | 1.4° | 151.1° |
| H16 | C16 | C15 | C19 | 26.9° | 158.6° |
| H16 | C16 | C15 | C20 | 96.1° | 33.4° |
| H16 | C16 | C15 | S1 | 143.6° | 84.0° |
| C19 | C15 | C20 | S1 | 118.2° | 125.4° |
| C15 | C19 | H191 | H192 | 123.3° | 120.1° |
| C15 | C19 | H191 | H193 | 118.4° | 119.9° |
| C15 | C19 | H192 | H193 | 125.3° | 119.9° |
| C19 | C15 | C20 | H201 | 177.1° | 176.1° |
| C19 | C15 | C20 | H202 | 57.6° | 56.0° |
| C19 | C15 | C20 | H203 | 67.6° | 63.9° |
| C19 | C15 | S1 | C13 | 104.6° | 85.9° |
| C20 | C15 | C19 | H191 | 70.5° | 64.0° |
| C20 | C15 | C19 | H192 | 54.7° | 56.1° |
| C20 | C15 | C19 | H193 | 180.0° | 176.1° |
| C15 | C20 | H201 | H202 | 127.1° | 120.0° |
| C15 | C20 | H201 | H203 | 116.5° | 120.0° |
| C15 | C20 | H202 | H203 | 125.2° | 120.0° |
| C20 | C15 | S1 | C13 | 136.0° | 148.9° |
| S1 | C15 | C19 | H191 | 170.9° | 61.4° |
| S1 | C15 | C19 | H192 | 63.9° | 178.5° |
| S1 | C15 | C19 | H193 | 61.4° | 58.5° |
| S1 | C15 | C20 | H201 | 64.6° | 58.6° |
| S1 | C15 | C20 | H202 | 60.6° | 178.6° |
| S1 | C15 | C20 | H203 | 174.1° | 61.4° |
| C15 | S1 | C13 | C12 | 99.7° | 112.1° |
| C15 | S1 | C13 | H13 | 135.0° | 110.3° |
| H191 | C19 | H192 | H193 | 109.4° | 120.0° |
| H201 | C20 | H202 | H203 | 109.5° | 120.0° |
| S1 | C13 | C12 | H13 | 119.0° | 137.2° |
| S1 | C13 | C12 | N1 | 10.9° | 2.7° |
| S1 | C13 | C12 | H12 | 126.2° | 133.9° |
| C13 | C12 | N1 | H12 | 130.5° | 131.6° |
| C13 | C12 | N1 | C11 | 138.5° | 156.9° |
| C13 | C12 | N1 | HN1 | 41.5° | 23.1° |
| H13 | C13 | C12 | N1 | 108.1° | 134.5° |
| H13 | C13 | C12 | H12 | 7.2° | 3.3° |
| C12 | N1 | C11 | HN1 | 180.0° | 180.0° |
| C12 | N1 | C11 | O2 | 0.6° | 0.0° |
| H12 | C12 | N1 | C11 | 91.0° | 25.3° |
| H12 | C12 | N1 | HN1 | 89.0° | 154.7° |
| HN1 | N1 | C11 | O2 | 179.4° | 180.0° |
| C18 | C17 | H171 | H172 | 112.6° | 120.1° |
| C17 | C18 | H181 | H182 | 134.8° | 120.0° |
| C17 | C18 | H181 | H183 | 112.6° | 119.9° |
| C17 | C18 | H182 | H183 | 125.2° | 120.0° |
| H171 | C17 | C18 | H181 | 180.0° | 60.1° |
| H171 | C17 | C18 | H182 | 54.7° | 60.0° |
| H171 | C17 | C18 | H183 | 70.5° | 180.0° |
| H172 | C17 | C18 | H181 | 70.5° | 59.9° |
| H172 | C17 | C18 | H182 | 54.7° | 180.0° |
| H172 | C17 | C18 | H183 | 180.0° | 60.0° |
| H181 | C18 | H182 | H183 | 109.5° | 120.0° |
