FDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | N32 | sing | 1.39Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | N13 | sing | 1.40Å | 1.38Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.49Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C10 | O11 | sing | 1.35Å | 1.35Å | |
| C10 | O12 | doub | 1.21Å | 1.19Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| N13 | C14 | sing | 1.35Å | 1.38Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | O16 | doub | 1.21Å | 1.23Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C15 | C24 | sing | 1.53Å | 1.56Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.11Å | |
| N32 | C33 | sing | 1.35Å | 1.36Å | |
| N32 | H32 | sing | 0.97Å | 1.02Å | |
| C33 | C34 | sing | 1.51Å | 1.53Å | |
| C33 | O38 | doub | 1.21Å | 1.23Å | |
| C34 | H341 | sing | 1.09Å | 1.12Å | |
| C34 | H342 | sing | 1.09Å | 1.12Å | |
| C34 | H343 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.2° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C3 | 119.1° | 120.1° |
| C1 | C2 | N32 | 119.3° | 120.0° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C3 | C2 | N32 | 121.6° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | N13 | 121.0° | 120.0° |
| C2 | N32 | C33 | 124.1° | 120.0° |
| C2 | N32 | H32 | 118.5° | 120.0° |
| C4 | C3 | N13 | 119.4° | 120.1° |
| C3 | C4 | C5 | 121.5° | 119.9° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C3 | N13 | C14 | 124.0° | 120.0° |
| C3 | N13 | H13 | 118.2° | 120.1° |
| C5 | C4 | H4 | 119.0° | 120.1° |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C4 | C5 | C10 | 119.6° | 120.1° |
| C6 | C5 | C10 | 121.6° | 120.1° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C10 | O11 | 116.5° | 120.0° |
| C5 | C10 | O12 | 121.3° | 120.0° |
| O11 | C10 | O12 | 122.2° | 120.0° |
| C10 | O11 | H11 | 116.5° | 120.0° |
| C14 | N13 | H13 | 117.8° | 119.9° |
| N13 | C14 | C15 | 114.9° | 120.0° |
| N13 | C14 | O16 | 124.1° | 120.0° |
| C15 | C14 | O16 | 121.0° | 120.0° |
| C14 | C15 | C17 | 109.7° | 109.5° |
| C14 | C15 | C24 | 109.2° | 109.5° |
| C14 | C15 | H15 | 111.1° | 109.5° |
| C17 | C15 | C24 | 113.6° | 109.5° |
| C17 | C15 | H15 | 106.3° | 109.5° |
| C15 | C17 | C18 | 115.0° | 109.5° |
| C15 | C17 | H171 | 110.2° | 109.5° |
| C15 | C17 | H172 | 110.2° | 109.5° |
| C24 | C15 | H15 | 107.0° | 109.5° |
| C15 | C24 | C26 | 114.9° | 109.4° |
| C15 | C24 | H241 | 110.2° | 109.5° |
| C15 | C24 | H242 | 110.2° | 109.5° |
| C18 | C17 | H171 | 110.2° | 109.4° |
| C18 | C17 | H172 | 110.1° | 109.5° |
| C17 | C18 | H181 | 115.0° | 109.5° |
| C17 | C18 | H182 | 110.2° | 109.5° |
| C17 | C18 | H183 | 110.2° | 109.4° |
| H171 | C17 | H172 | 100.0° | 109.5° |
| H181 | C18 | H182 | 110.1° | 109.5° |
| H181 | C18 | H183 | 110.1° | 109.4° |
| H182 | C18 | H183 | 100.1° | 109.5° |
| C26 | C24 | H241 | 110.3° | 109.4° |
| C26 | C24 | H242 | 110.3° | 109.4° |
| C24 | C26 | H261 | 114.9° | 109.4° |
| C24 | C26 | H262 | 110.2° | 109.5° |
| C24 | C26 | H263 | 110.2° | 109.5° |
| H241 | C24 | H242 | 100.0° | 109.5° |
| H261 | C26 | H262 | 110.3° | 109.5° |
| H261 | C26 | H263 | 110.3° | 109.4° |
| H262 | C26 | H263 | 100.0° | 109.5° |
| C33 | N32 | H32 | 117.4° | 120.0° |
| N32 | C33 | C34 | 113.5° | 120.0° |
| N32 | C33 | O38 | 125.4° | 120.0° |
| C34 | C33 | O38 | 121.1° | 120.0° |
| C33 | C34 | H341 | 113.5° | 109.5° |
| C33 | C34 | H342 | 110.8° | 109.4° |
| C33 | C34 | H343 | 110.8° | 109.5° |
| H341 | C34 | H342 | 110.7° | 109.4° |
| H341 | C34 | H343 | 110.7° | 109.5° |
| H342 | C34 | H343 | 99.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | N32 | 179.7° | 179.5° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C1 | C2 | C3 | N13 | 179.9° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C1 | C2 | N32 | C33 | 100.2° | 19.8° |
| C1 | C2 | N32 | H32 | 79.9° | 160.3° |
| C6 | C1 | C2 | C3 | 0.2° | 0.5° |
| C6 | C1 | C2 | N32 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C10 | 179.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.7° |
| H1 | C1 | C2 | N32 | 0.4° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 179.9° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | N13 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C2 | C3 | N13 | C14 | 157.3° | 149.2° |
| C2 | C3 | N13 | H13 | 22.7° | 30.7° |
| C3 | C2 | N32 | C33 | 80.1° | 160.7° |
| C3 | C2 | N32 | H32 | 99.8° | 19.1° |
| N32 | C2 | C3 | C4 | 179.4° | 180.0° |
| N32 | C2 | C3 | N13 | 0.4° | 0.3° |
| C2 | N32 | C33 | H32 | 180.0° | 179.9° |
| C2 | N32 | C33 | C34 | 179.9° | 173.4° |
| C2 | N32 | C33 | O38 | 0.0° | 6.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | C10 | 179.6° | 180.0° |
| C4 | C3 | N13 | C14 | 22.9° | 31.1° |
| C4 | C3 | N13 | H13 | 157.1° | 149.0° |
| N13 | C3 | C4 | C5 | 180.0° | 180.0° |
| N13 | C3 | C4 | H4 | 0.0° | 0.1° |
| C3 | N13 | C14 | H13 | 180.0° | 179.9° |
| C3 | N13 | C14 | C15 | 101.6° | 176.4° |
| C3 | N13 | C14 | O16 | 80.0° | 3.6° |
| C4 | C5 | C6 | C10 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C4 | C5 | C10 | O11 | 0.0° | 180.0° |
| C4 | C5 | C10 | O12 | 179.7° | 0.1° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C10 | 0.5° | 0.0° |
| C6 | C5 | C10 | O11 | 179.6° | 0.1° |
| C6 | C5 | C10 | O12 | 0.0° | 179.9° |
| C10 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | C10 | O11 | O12 | 179.7° | 179.9° |
| C5 | C10 | O11 | H11 | 180.0° | 180.0° |
| O12 | C10 | O11 | H11 | 0.3° | 0.1° |
| N13 | C14 | C15 | O16 | 178.4° | 179.9° |
| N13 | C14 | C15 | C17 | 53.6° | 172.1° |
| N13 | C14 | C15 | C24 | 71.5° | 67.9° |
| N13 | C14 | C15 | H15 | 170.8° | 52.2° |
| H13 | N13 | C14 | C15 | 78.3° | 3.7° |
| H13 | N13 | C14 | O16 | 100.0° | 176.3° |
| C14 | C15 | C17 | C24 | 122.4° | 120.0° |
| C14 | C15 | C17 | H15 | 120.2° | 120.0° |
| C14 | C15 | C24 | H15 | 120.3° | 120.0° |
| C14 | C15 | C17 | C18 | 105.3° | 180.0° |
| C14 | C15 | C17 | H171 | 129.5° | 60.0° |
| C14 | C15 | C17 | H172 | 20.0° | 60.0° |
| C14 | C15 | C24 | C26 | 74.3° | 59.1° |
| C14 | C15 | C24 | H241 | 51.0° | 60.8° |
| C14 | C15 | C24 | H242 | 160.4° | 179.0° |
| O16 | C14 | C15 | C17 | 124.9° | 7.8° |
| O16 | C14 | C15 | C24 | 110.1° | 112.2° |
| O16 | C14 | C15 | H15 | 7.6° | 127.8° |
| C17 | C15 | C24 | H15 | 117.0° | 120.0° |
| C15 | C17 | C18 | H171 | 125.3° | 120.0° |
| C15 | C17 | C18 | H172 | 125.3° | 120.0° |
| C15 | C17 | H171 | H172 | 116.1° | 120.0° |
| C15 | C17 | C18 | H181 | 180.0° | 180.0° |
| C15 | C17 | C18 | H182 | 54.8° | 60.0° |
| C15 | C17 | C18 | H183 | 54.8° | 60.0° |
| C17 | C15 | C24 | C26 | 163.0° | 60.9° |
| C17 | C15 | C24 | H241 | 71.7° | 179.2° |
| C17 | C15 | C24 | H242 | 37.7° | 59.0° |
| C24 | C15 | C17 | C18 | 132.3° | 60.0° |
| C24 | C15 | C17 | H171 | 7.0° | 60.0° |
| C24 | C15 | C17 | H172 | 102.5° | 180.0° |
| C15 | C24 | C26 | H241 | 125.3° | 120.0° |
| C15 | C24 | C26 | H242 | 125.3° | 120.0° |
| C15 | C24 | H241 | H242 | 116.0° | 120.1° |
| C15 | C24 | C26 | H261 | 180.0° | 179.1° |
| C15 | C24 | C26 | H262 | 54.7° | 60.9° |
| C15 | C24 | C26 | H263 | 54.7° | 59.2° |
| H15 | C15 | C17 | C18 | 14.9° | 60.1° |
| H15 | C15 | C17 | H171 | 110.4° | 180.0° |
| H15 | C15 | C17 | H172 | 140.1° | 60.0° |
| H15 | C15 | C24 | C26 | 46.0° | 179.1° |
| H15 | C15 | C24 | H241 | 171.3° | 59.2° |
| H15 | C15 | C24 | H242 | 79.3° | 61.0° |
| C18 | C17 | H171 | H172 | 116.0° | 120.0° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 116.1° | 119.9° |
| H171 | C17 | C18 | H181 | 54.7° | 60.0° |
| H171 | C17 | C18 | H182 | 179.9° | 60.0° |
| H171 | C17 | C18 | H183 | 70.5° | 180.0° |
| H172 | C17 | C18 | H181 | 54.7° | 59.9° |
| H172 | C17 | C18 | H182 | 70.5° | 180.0° |
| H172 | C17 | C18 | H183 | 180.0° | 60.0° |
| H181 | C18 | H182 | H183 | 115.9° | 120.0° |
| C26 | C24 | H241 | H242 | 116.1° | 120.0° |
| C24 | C26 | H261 | H262 | 125.2° | 120.0° |
| C24 | C26 | H261 | H263 | 125.3° | 120.0° |
| C24 | C26 | H262 | H263 | 116.0° | 120.0° |
| H241 | C24 | C26 | H261 | 54.8° | 59.2° |
| H241 | C24 | C26 | H262 | 180.0° | 179.2° |
| H241 | C24 | C26 | H263 | 70.6° | 60.8° |
| H242 | C24 | C26 | H261 | 54.7° | 60.9° |
| H242 | C24 | C26 | H262 | 70.5° | 59.2° |
| H242 | C24 | C26 | H263 | 179.9° | 179.2° |
| H261 | C26 | H262 | H263 | 116.2° | 120.0° |
| N32 | C33 | C34 | O38 | 179.9° | 180.0° |
| N32 | C33 | C34 | H341 | 180.0° | 180.0° |
| N32 | C33 | C34 | H342 | 54.7° | 60.1° |
| N32 | C33 | C34 | H343 | 54.7° | 59.9° |
| H32 | N32 | C33 | C34 | 0.1° | 6.8° |
| H32 | N32 | C33 | O38 | 179.9° | 173.3° |
| C33 | C34 | H341 | H342 | 125.3° | 119.9° |
| C33 | C34 | H341 | H343 | 125.3° | 120.1° |
| C33 | C34 | H342 | H343 | 116.6° | 120.0° |
| O38 | C33 | C34 | H341 | 0.1° | 0.0° |
| O38 | C33 | C34 | H342 | 125.4° | 120.0° |
| O38 | C33 | C34 | H343 | 125.1° | 120.1° |
| H341 | C34 | H342 | H343 | 116.5° | 120.1° |
