6NF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.44Å | |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | N11 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.36Å | Aromatic |
| C9 | N12 | sing | 1.40Å | 1.34Å | |
| N10 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.44Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 119.0° |
| C1 | C2 | N3 | 123.5° | 120.9° |
| C2 | C1 | H1 | 120.5° | 120.5° |
| C1 | C2 | H2 | 118.2° | 119.5° |
| C1 | C6 | C5 | 119.2° | 118.1° |
| C1 | C6 | C7 | 116.8° | 120.9° |
| C6 | C1 | H1 | 120.4° | 120.4° |
| C2 | N3 | C4 | 115.6° | 122.1° |
| N3 | C2 | H2 | 118.2° | 119.6° |
| N3 | C4 | C5 | 125.5° | 120.9° |
| N3 | C4 | H4 | 117.2° | 119.5° |
| C4 | C5 | C6 | 117.1° | 119.0° |
| C5 | C4 | H4 | 117.3° | 119.6° |
| C4 | C5 | H5 | 121.5° | 120.5° |
| C5 | C6 | C7 | 123.7° | 121.0° |
| C6 | C5 | H5 | 121.5° | 120.5° |
| C6 | C7 | C8 | 122.9° | 126.3° |
| C6 | C7 | N11 | 126.5° | 126.3° |
| C8 | C7 | N11 | 109.1° | 107.4° |
| C7 | C8 | C9 | 107.1° | 107.8° |
| C7 | C8 | H8 | 126.5° | 126.1° |
| C7 | N11 | N10 | 106.2° | 107.8° |
| C7 | N11 | H11 | 126.9° | 126.1° |
| C8 | C9 | N10 | 106.1° | 108.4° |
| C8 | C9 | N12 | 127.1° | 125.8° |
| C9 | C8 | H8 | 126.5° | 126.1° |
| N10 | C9 | N12 | 126.8° | 125.8° |
| C9 | N10 | N11 | 111.4° | 108.5° |
| C9 | N12 | C13 | 120.5° | 120.0° |
| C9 | N12 | H12 | 106.6° | 120.0° |
| N10 | N11 | H11 | 126.9° | 126.1° |
| N12 | C13 | C14 | 108.0° | 109.5° |
| C13 | N12 | H12 | 106.6° | 120.0° |
| N12 | C13 | H131 | 109.9° | 109.5° |
| N12 | C13 | H132 | 109.8° | 109.5° |
| C13 | C14 | C15 | 110.0° | 109.5° |
| C13 | C14 | C19 | 107.5° | 109.5° |
| C14 | C13 | H131 | 109.8° | 109.5° |
| C14 | C13 | H132 | 109.9° | 109.4° |
| C13 | C14 | H14 | 109.0° | 109.4° |
| C15 | C14 | C19 | 112.8° | 109.5° |
| C14 | C15 | C16 | 111.9° | 109.5° |
| C15 | C14 | H14 | 108.7° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| C14 | C19 | C18 | 108.9° | 109.5° |
| C19 | C14 | H14 | 108.8° | 109.4° |
| C14 | C19 | H191 | 109.6° | 109.4° |
| C14 | C19 | H192 | 109.6° | 109.5° |
| C15 | C16 | C17 | 111.1° | 109.4° |
| C16 | C15 | H151 | 108.9° | 109.5° |
| C16 | C15 | H152 | 108.9° | 109.5° |
| C15 | C16 | H161 | 109.1° | 109.5° |
| C15 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | C18 | 111.6° | 109.5° |
| C17 | C16 | H161 | 109.1° | 109.4° |
| C17 | C16 | H162 | 109.1° | 109.5° |
| C16 | C17 | H171 | 108.9° | 109.5° |
| C16 | C17 | H172 | 108.9° | 109.4° |
| C17 | C18 | C19 | 109.6° | 109.4° |
| C18 | C17 | H171 | 108.9° | 109.5° |
| C18 | C17 | H172 | 108.9° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.6° | 109.5° |
| C18 | C19 | H192 | 109.6° | 109.5° |
| C19 | C18 | H181 | 109.4° | 109.5° |
| C19 | C18 | H182 | 109.4° | 109.4° |
| H131 | C13 | H132 | 109.4° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C1 | C2 | N3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | C6 | C7 | 176.0° | 180.0° |
| C6 | C1 | C2 | N3 | 2.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | C7 | 173.8° | 180.0° |
| C1 | C6 | C7 | C8 | 19.2° | 180.0° |
| C1 | C6 | C7 | N11 | 145.4° | 0.3° |
| C6 | C1 | C2 | H2 | 177.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C2 | C1 | H1 | 177.9° | 179.8° |
| C2 | N3 | C4 | H4 | 179.8° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | N3 | C2 | H2 | 178.9° | 180.0° |
| N3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 174.4° | 180.0° |
| C5 | C6 | C7 | C8 | 166.8° | 0.0° |
| C5 | C6 | C7 | N11 | 28.5° | 179.7° |
| C5 | C6 | C1 | H1 | 178.2° | 179.7° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C6 | C7 | C8 | N11 | 167.0° | 179.7° |
| C6 | C7 | C8 | C9 | 166.1° | 180.0° |
| C6 | C7 | N11 | N10 | 168.6° | 179.9° |
| C7 | C6 | C1 | H1 | 4.0° | 0.3° |
| C7 | C6 | C5 | H5 | 5.6° | 0.1° |
| C6 | C7 | C8 | H8 | 13.9° | 0.1° |
| C6 | C7 | N11 | H11 | 11.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N10 | 3.5° | 0.0° |
| C7 | C8 | C9 | N12 | 177.6° | 180.0° |
| C8 | C7 | N11 | N10 | 2.2° | 0.4° |
| C8 | C7 | N11 | H11 | 177.8° | 179.7° |
| N11 | C7 | C8 | C9 | 0.9° | 0.3° |
| C7 | N11 | N10 | C9 | 4.6° | 0.4° |
| C7 | N11 | N10 | H11 | 180.0° | 179.9° |
| N11 | C7 | C8 | H8 | 179.1° | 179.8° |
| C8 | C9 | N10 | N12 | 178.9° | 180.0° |
| C8 | C9 | N10 | N11 | 5.1° | 0.2° |
| C8 | C9 | N12 | C13 | 166.6° | 0.1° |
| C8 | C9 | N12 | H12 | 71.9° | 180.0° |
| N10 | C9 | N12 | C13 | 14.8° | 179.9° |
| N10 | C9 | C8 | H8 | 176.5° | 180.0° |
| C9 | N10 | N11 | H11 | 175.4° | 179.7° |
| N10 | C9 | N12 | H12 | 106.7° | 0.0° |
| N12 | C9 | N10 | N11 | 176.0° | 179.8° |
| C9 | N12 | C13 | H12 | 121.5° | 179.9° |
| C9 | N12 | C13 | C14 | 95.0° | 180.0° |
| N12 | C9 | C8 | H8 | 2.4° | 0.0° |
| C9 | N12 | C13 | H131 | 145.2° | 59.9° |
| C9 | N12 | C13 | H132 | 24.8° | 60.1° |
| N12 | C13 | C14 | H131 | 119.8° | 120.1° |
| N12 | C13 | C14 | H132 | 119.8° | 120.0° |
| N12 | C13 | C14 | C15 | 54.0° | 175.0° |
| N12 | C13 | C14 | C19 | 177.2° | 64.9° |
| N12 | C13 | H131 | H132 | 120.7° | 120.0° |
| N12 | C13 | C14 | H14 | 65.1° | 55.0° |
| C13 | C14 | C15 | C19 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14 | 119.3° | 120.0° |
| C13 | C14 | C19 | H14 | 117.9° | 119.9° |
| C13 | C14 | C15 | C16 | 172.7° | 180.0° |
| C13 | C14 | C19 | C18 | 178.4° | 179.9° |
| C14 | C13 | N12 | H12 | 26.5° | 0.1° |
| C14 | C13 | H131 | H132 | 120.7° | 119.9° |
| C13 | C14 | C15 | H151 | 66.9° | 60.0° |
| C13 | C14 | C15 | H152 | 52.3° | 60.0° |
| C13 | C14 | C19 | H191 | 58.5° | 60.1° |
| C13 | C14 | C19 | H192 | 61.7° | 59.9° |
| C15 | C14 | C19 | H14 | 120.7° | 120.0° |
| C14 | C15 | C16 | H151 | 120.4° | 120.0° |
| C14 | C15 | C16 | H152 | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 50.6° | 60.0° |
| C15 | C14 | C19 | C18 | 57.0° | 60.0° |
| C15 | C14 | C13 | H131 | 65.7° | 54.9° |
| C15 | C14 | C13 | H132 | 173.8° | 65.0° |
| C14 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C14 | C19 | H191 | 62.9° | 60.0° |
| C15 | C14 | C19 | H192 | 176.9° | 180.0° |
| C14 | C15 | C16 | H161 | 69.6° | 60.0° |
| C14 | C15 | C16 | H162 | 170.9° | 180.0° |
| C19 | C14 | C15 | C16 | 52.7° | 60.0° |
| C14 | C19 | C18 | C17 | 59.8° | 60.0° |
| C14 | C19 | C18 | H191 | 119.9° | 120.0° |
| C14 | C19 | C18 | H192 | 119.9° | 120.0° |
| C19 | C14 | C13 | H131 | 57.4° | 175.0° |
| C19 | C14 | C13 | H132 | 63.0° | 55.1° |
| C19 | C14 | C15 | H151 | 173.1° | 180.0° |
| C19 | C14 | C15 | H152 | 67.7° | 60.0° |
| C14 | C19 | H191 | H192 | 120.3° | 120.0° |
| C14 | C19 | C18 | H181 | 60.2° | 60.0° |
| C14 | C19 | C18 | H182 | 179.9° | 179.9° |
| C15 | C16 | C17 | H161 | 120.2° | 120.0° |
| C15 | C16 | C17 | H162 | 120.2° | 120.0° |
| C15 | C16 | C17 | C18 | 55.1° | 60.0° |
| C16 | C15 | C14 | H14 | 68.0° | 60.0° |
| C16 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C16 | H161 | H162 | 119.2° | 120.0° |
| C15 | C16 | C17 | H171 | 175.4° | 180.0° |
| C15 | C16 | C17 | H172 | 65.3° | 60.0° |
| C16 | C17 | C18 | H171 | 120.3° | 120.0° |
| C16 | C17 | C18 | H172 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 60.2° | 60.0° |
| C17 | C16 | C15 | H151 | 171.0° | 180.0° |
| C17 | C16 | C15 | H152 | 69.7° | 60.1° |
| C17 | C16 | H161 | H162 | 119.3° | 120.0° |
| C16 | C17 | H171 | H172 | 119.1° | 119.9° |
| C16 | C17 | C18 | H181 | 59.8° | 60.0° |
| C16 | C17 | C18 | H182 | 179.8° | 179.9° |
| C17 | C18 | C19 | H181 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 119.9° |
| C17 | C18 | C19 | H191 | 60.1° | 60.0° |
| C17 | C18 | C19 | H192 | 179.7° | 180.0° |
| C18 | C17 | C16 | H161 | 65.2° | 60.0° |
| C18 | C17 | C16 | H162 | 175.3° | 180.0° |
| C18 | C17 | H171 | H172 | 119.0° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C18 | C19 | C14 | H14 | 63.6° | 60.0° |
| C18 | C19 | H191 | H192 | 120.3° | 120.0° |
| C19 | C18 | C17 | H171 | 179.5° | 180.0° |
| C19 | C18 | C17 | H172 | 60.1° | 60.0° |
| C19 | C18 | H181 | H182 | 119.9° | 120.0° |
| H1 | C1 | C2 | H2 | 2.1° | 0.3° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H12 | N12 | C13 | H131 | 93.3° | 120.0° |
| H12 | N12 | C13 | H132 | 146.3° | 120.0° |
| H131 | C13 | C14 | H14 | 175.1° | 65.1° |
| H132 | C13 | C14 | H14 | 54.7° | 175.0° |
| H14 | C14 | C15 | H151 | 52.4° | 60.0° |
| H14 | C14 | C15 | H152 | 171.6° | 180.0° |
| H14 | C14 | C19 | H191 | 176.4° | NaN° |
| H14 | C14 | C19 | H192 | 56.3° | 60.0° |
| H151 | C15 | C16 | H161 | 50.7° | 60.0° |
| H151 | C15 | C16 | H162 | 68.7° | 60.0° |
| H152 | C15 | C16 | H161 | 170.0° | 180.0° |
| H152 | C15 | C16 | H162 | 50.5° | 60.0° |
| H191 | C19 | C18 | H181 | 179.9° | 180.0° |
| H191 | C19 | C18 | H182 | 60.0° | 60.0° |
| H192 | C19 | C18 | H181 | 59.7° | 60.0° |
| H192 | C19 | C18 | H182 | 60.2° | 60.1° |
| H161 | C16 | C17 | H171 | 55.1° | 60.1° |
| H161 | C16 | C17 | H172 | 174.5° | 180.0° |
| H162 | C16 | C17 | H171 | 64.4° | 60.0° |
| H162 | C16 | C17 | H172 | 55.0° | 60.0° |
| H171 | C17 | C18 | H181 | 60.5° | 60.0° |
| H171 | C17 | C18 | H182 | 59.5° | 60.1° |
| H172 | C17 | C18 | H181 | 179.9° | 180.0° |
| H172 | C17 | C18 | H182 | 59.9° | 59.9° |
