FGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N18 | sing | 1.39Å | 1.45Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.38Å | Aromatic |
| C22 | C30 | sing | 1.48Å | 1.53Å | |
| C24 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | N10 | sing | 1.46Å | 1.46Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | O08 | doub | 1.21Å | 1.26Å | |
| C07 | O09 | sing | 1.34Å | 1.26Å | |
| C11 | C12 | sing | 1.48Å | 1.53Å | |
| C11 | N10 | sing | 1.35Å | 1.46Å | |
| C11 | O32 | doub | 1.22Å | 1.18Å | |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| C23 | N26 | sing | 1.38Å | 1.49Å | |
| C27 | N26 | sing | 1.36Å | 1.47Å | |
| C27 | N28 | sing | 1.37Å | 1.45Å | |
| C27 | N29 | doub | 1.32Å | 1.45Å | |
| C30 | N29 | sing | 1.34Å | 1.43Å | |
| C30 | O31 | doub | 1.22Å | 1.19Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| N28 | H283 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O09 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C15 | 120.0° | 119.8° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C13 | C14 | C17 | 119.9° | 120.1° |
| C14 | C13 | H131 | 120.0° | 120.1° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| C12 | C15 | C16 | 120.0° | 119.9° |
| C15 | C12 | C11 | 119.9° | 120.1° |
| C12 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C14 | C17 | C16 | 120.0° | 120.2° |
| C14 | C17 | N18 | 120.0° | 119.9° |
| C17 | C14 | H141 | 120.0° | 120.0° |
| C16 | C17 | N18 | 120.0° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C17 | N18 | C19 | 120.0° | 120.0° |
| C17 | N18 | H181 | 106.8° | 120.0° |
| C21 | C20 | C19 | 120.0° | 119.8° |
| C21 | C20 | C25 | 120.0° | 120.5° |
| C20 | C21 | C22 | 120.0° | 119.5° |
| C20 | C21 | H211 | 120.0° | 120.2° |
| C19 | C20 | C25 | 120.0° | 119.7° |
| C20 | C19 | N18 | 110.3° | 109.5° |
| C20 | C19 | H192 | 109.3° | 109.5° |
| C20 | C19 | H191 | 109.3° | 109.5° |
| C20 | C25 | C24 | 120.0° | 120.6° |
| C20 | C25 | H251 | 120.0° | 119.7° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | C30 | 120.0° | 121.9° |
| C22 | C21 | H211 | 120.0° | 120.3° |
| C23 | C22 | C30 | 120.0° | 118.1° |
| C22 | C23 | C24 | 120.0° | 119.7° |
| C22 | C23 | N26 | 120.0° | 118.5° |
| C22 | C30 | N29 | 119.9° | 118.4° |
| C22 | C30 | O31 | 120.1° | 120.8° |
| C23 | C24 | C25 | 120.0° | 119.6° |
| C24 | C23 | N26 | 120.0° | 121.8° |
| C23 | C24 | H241 | 120.0° | 120.2° |
| C25 | C24 | H241 | 120.0° | 120.1° |
| C24 | C25 | H251 | 120.0° | 119.7° |
| C04 | C02 | O01 | 120.0° | 120.0° |
| C04 | C02 | O03 | 120.0° | 120.0° |
| C02 | C04 | C05 | 111.9° | 109.4° |
| C02 | C04 | N10 | 109.6° | 109.4° |
| C02 | C04 | H041 | 108.2° | 109.5° |
| O01 | C02 | O03 | 120.0° | 120.0° |
| C02 | O03 | H1 | 109.5° | 116.9° |
| C05 | C04 | N10 | 109.6° | 109.5° |
| C04 | C05 | C06 | 112.3° | 109.5° |
| C05 | C04 | H041 | 108.3° | 109.5° |
| C04 | C05 | H052 | 108.8° | 109.5° |
| C04 | C05 | H051 | 108.8° | 109.5° |
| C04 | N10 | C11 | 120.0° | 120.0° |
| N10 | C04 | H041 | 109.2° | 109.5° |
| C04 | N10 | H101 | 120.0° | 120.0° |
| C05 | C06 | C07 | 112.3° | 109.5° |
| C06 | C05 | H052 | 108.8° | 109.5° |
| C06 | C05 | H051 | 108.8° | 109.5° |
| C05 | C06 | H061 | 108.8° | 109.5° |
| C05 | C06 | H062 | 108.7° | 109.5° |
| C06 | C07 | O08 | 120.0° | 120.0° |
| C06 | C07 | O09 | 120.0° | 120.0° |
| C07 | C06 | H061 | 108.7° | 109.5° |
| C07 | C06 | H062 | 108.8° | 109.4° |
| O08 | C07 | O09 | 120.0° | 120.0° |
| C07 | O09 | H2 | 109.5° | 117.0° |
| C12 | C11 | N10 | 120.0° | 120.0° |
| C12 | C11 | O32 | 120.0° | 120.0° |
| N10 | C11 | O32 | 120.0° | 120.0° |
| C11 | N10 | H101 | 120.0° | 120.0° |
| N18 | C19 | H192 | 109.3° | 109.4° |
| N18 | C19 | H191 | 109.3° | 109.4° |
| C19 | N18 | H181 | 106.8° | 120.0° |
| C23 | N26 | C27 | 120.2° | 120.3° |
| C23 | N26 | H261 | 119.9° | 119.9° |
| N26 | C27 | N28 | 120.5° | 118.5° |
| N26 | C27 | N29 | 119.6° | 123.0° |
| C27 | N26 | H261 | 119.9° | 119.8° |
| N28 | C27 | N29 | 119.2° | 118.5° |
| C27 | N28 | H281 | 120.0° | 120.0° |
| C27 | N28 | H283 | 120.0° | 120.0° |
| C27 | N29 | C30 | 120.2° | 121.8° |
| N29 | C30 | O31 | 120.0° | 120.9° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.6° |
| H281 | N28 | H283 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C13 | C12 | C15 | C11 | 180.0° | 180.0° |
| C13 | C12 | C15 | C16 | 0.0° | 0.0° |
| C12 | C13 | C14 | C17 | 0.0° | 0.0° |
| C13 | C12 | C11 | N10 | 170.3° | 180.0° |
| C13 | C12 | C11 | O32 | 9.7° | 0.0° |
| C13 | C12 | C15 | H151 | 180.0° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| C14 | C13 | C12 | C15 | 0.0° | 0.0° |
| C13 | C14 | C17 | H141 | 180.0° | 180.0° |
| C13 | C14 | C17 | C16 | 0.0° | 0.0° |
| C13 | C14 | C17 | N18 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C12 | C15 | C16 | H151 | 180.0° | 180.0° |
| C12 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C12 | C11 | N10 | 9.7° | 0.0° |
| C15 | C12 | C11 | O32 | 170.3° | 180.0° |
| C15 | C12 | C13 | H131 | 180.0° | 179.7° |
| C12 | C15 | C16 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C14 | 0.0° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 180.0° | 180.0° |
| C16 | C15 | C12 | C11 | 180.0° | 180.0° |
| C14 | C17 | C16 | N18 | 180.0° | 179.9° |
| C14 | C17 | N18 | C19 | 12.2° | 180.0° |
| C17 | C14 | C13 | H131 | 179.9° | 179.8° |
| C14 | C17 | C16 | H161 | 180.0° | 180.0° |
| C14 | C17 | N18 | H181 | 109.3° | 0.0° |
| C16 | C17 | N18 | C19 | 167.8° | 0.0° |
| C17 | C16 | C15 | H151 | 180.0° | 180.0° |
| C16 | C17 | C14 | H141 | 180.0° | 179.9° |
| C16 | C17 | N18 | H181 | 70.7° | 179.9° |
| C17 | N18 | C19 | C20 | 177.9° | 180.0° |
| C17 | N18 | C19 | H181 | 121.5° | 179.9° |
| N18 | C17 | C14 | H141 | 0.0° | 0.0° |
| N18 | C17 | C16 | H161 | 0.0° | 0.1° |
| C17 | N18 | C19 | H192 | 62.0° | 60.0° |
| C17 | N18 | C19 | H191 | 57.8° | 60.1° |
| C21 | C20 | C19 | C25 | 179.9° | 179.7° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | C30 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.6° |
| C21 | C20 | C19 | N18 | 141.2° | 90.0° |
| C21 | C20 | C19 | H192 | 98.7° | 150.1° |
| C21 | C20 | C19 | H191 | 21.1° | 30.0° |
| C21 | C20 | C25 | H251 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 180.0° | 180.0° |
| C19 | C20 | C25 | C24 | 180.0° | 179.7° |
| C20 | C19 | N18 | H192 | 120.1° | 120.0° |
| C20 | C19 | N18 | H191 | 120.1° | 120.0° |
| C19 | C20 | C21 | H211 | 0.0° | 0.0° |
| C20 | C19 | H192 | H191 | 119.6° | 120.0° |
| C19 | C20 | C25 | H251 | 0.0° | 0.3° |
| C20 | C19 | N18 | H181 | 60.6° | 0.1° |
| C25 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C25 | C24 | C23 | 0.1° | 0.6° |
| C20 | C25 | C24 | H251 | 180.0° | 179.3° |
| C25 | C20 | C19 | N18 | 38.9° | 89.7° |
| C25 | C20 | C21 | H211 | 179.9° | 179.7° |
| C20 | C25 | C24 | H241 | 179.9° | 179.7° |
| C25 | C20 | C19 | H192 | 81.2° | 30.3° |
| C25 | C20 | C19 | H191 | 159.0° | 150.4° |
| C21 | C22 | C23 | C30 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | N26 | 180.0° | 180.0° |
| C21 | C22 | C30 | N29 | 180.0° | 180.0° |
| C21 | C22 | C30 | O31 | 0.1° | 0.0° |
| C22 | C23 | C24 | N26 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C22 | C23 | N26 | C27 | 0.3° | 0.0° |
| C23 | C22 | C30 | N29 | 0.0° | 0.0° |
| C23 | C22 | C30 | O31 | 180.0° | 179.9° |
| C23 | C22 | C21 | H211 | 180.0° | 180.0° |
| C22 | C23 | C24 | H241 | 180.0° | 180.0° |
| C22 | C23 | N26 | H261 | 179.7° | 179.9° |
| C30 | C22 | C23 | C24 | 180.0° | 180.0° |
| C30 | C22 | C23 | N26 | 0.1° | 0.0° |
| C22 | C30 | N29 | C27 | 0.2° | 0.0° |
| C22 | C30 | N29 | O31 | 180.0° | 180.0° |
| C30 | C22 | C21 | H211 | 0.1° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C24 | C23 | N26 | C27 | 179.7° | 180.0° |
| C23 | C24 | C25 | H251 | 179.9° | 180.0° |
| C24 | C23 | N26 | H261 | 0.2° | 0.1° |
| C25 | C24 | C23 | N26 | 180.0° | 179.7° |
| C04 | C02 | O01 | O03 | 180.0° | 179.9° |
| C02 | C04 | C05 | N10 | 121.7° | 120.0° |
| C02 | C04 | C05 | H041 | 119.2° | 120.0° |
| C02 | C04 | N10 | H041 | 118.4° | 120.0° |
| C02 | C04 | C05 | C06 | 51.7° | 175.0° |
| C02 | C04 | N10 | C11 | 99.6° | 85.0° |
| C02 | C04 | C05 | H052 | 172.1° | 55.0° |
| C02 | C04 | C05 | H051 | 68.8° | 65.0° |
| C02 | C04 | N10 | H101 | 80.3° | 95.0° |
| C04 | C02 | O03 | H1 | 180.0° | 180.0° |
| O01 | C02 | C04 | C05 | 112.2° | 120.1° |
| O01 | C02 | C04 | N10 | 126.0° | 0.0° |
| O01 | C02 | C04 | H041 | 7.0° | 120.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | C05 | 67.8° | 60.0° |
| O03 | C02 | C04 | N10 | 54.0° | 180.0° |
| O03 | C02 | C04 | H041 | 173.0° | 59.9° |
| C05 | C04 | N10 | H041 | 118.5° | 120.0° |
| C04 | C05 | C06 | H052 | 120.4° | 120.0° |
| C04 | C05 | C06 | H051 | 120.4° | 120.0° |
| C04 | C05 | C06 | C07 | 82.8° | 180.0° |
| C05 | C04 | N10 | C11 | 137.2° | 155.0° |
| C04 | C05 | H052 | H051 | 118.7° | 120.0° |
| C04 | C05 | C06 | H061 | 156.8° | 60.0° |
| C04 | C05 | C06 | H062 | 37.7° | 60.0° |
| C05 | C04 | N10 | H101 | 42.8° | 24.9° |
| N10 | C04 | C05 | C06 | 70.1° | 65.0° |
| C04 | N10 | C11 | C12 | 180.0° | 180.0° |
| C04 | N10 | C11 | H101 | 180.0° | 179.9° |
| C04 | N10 | C11 | O32 | 0.0° | 0.1° |
| N10 | C04 | C05 | H052 | 50.4° | 175.0° |
| N10 | C04 | C05 | H051 | 169.5° | 55.0° |
| C05 | C06 | C07 | H061 | 120.4° | 120.0° |
| C05 | C06 | C07 | H062 | 120.4° | 120.0° |
| C05 | C06 | C07 | O08 | 54.5° | 0.0° |
| C05 | C06 | C07 | O09 | 125.5° | 180.0° |
| C06 | C05 | C04 | H041 | 170.9° | 55.1° |
| C06 | C05 | H052 | H051 | 118.7° | 120.0° |
| C05 | C06 | H061 | H062 | 118.7° | 120.0° |
| C06 | C07 | O08 | O09 | 180.0° | 179.9° |
| C07 | C06 | C05 | H052 | 37.6° | 60.0° |
| C07 | C06 | C05 | H051 | 156.8° | 60.1° |
| C07 | C06 | H061 | H062 | 118.7° | 120.0° |
| C06 | C07 | O09 | H2 | 180.0° | 180.0° |
| O08 | C07 | C06 | H061 | 65.9° | 120.0° |
| O08 | C07 | C06 | H062 | 174.9° | 120.0° |
| O08 | C07 | O09 | H2 | 0.0° | 0.0° |
| O09 | C07 | C06 | H061 | 114.1° | 60.0° |
| O09 | C07 | C06 | H062 | 5.0° | 60.0° |
| C12 | C11 | N10 | O32 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 0.1° | 0.3° |
| C11 | C12 | C15 | H151 | 0.0° | 0.0° |
| C12 | C11 | N10 | H101 | 0.0° | 0.0° |
| C11 | N10 | C04 | H041 | 18.8° | 34.9° |
| O32 | C11 | N10 | H101 | 180.0° | 180.0° |
| N18 | C19 | H192 | H191 | 119.7° | 120.0° |
| C23 | N26 | C27 | H261 | 180.0° | 179.9° |
| C23 | N26 | C27 | N28 | 171.3° | 180.0° |
| C23 | N26 | C27 | N29 | 0.5° | 0.1° |
| N26 | C23 | C24 | H241 | 0.1° | 0.0° |
| N26 | C27 | N28 | N29 | 170.9° | 179.9° |
| N26 | C27 | N29 | C30 | 0.4° | 0.1° |
| N26 | C27 | N28 | H281 | 170.9° | 0.0° |
| N26 | C27 | N28 | H283 | 9.1° | 180.0° |
| N28 | C27 | N29 | C30 | 171.4° | 180.0° |
| N28 | C27 | N26 | H261 | 8.7° | 0.1° |
| C27 | N28 | H281 | H283 | 180.0° | 180.0° |
| C27 | N29 | C30 | O31 | 179.8° | 180.0° |
| N29 | C27 | N26 | H261 | 179.5° | 180.0° |
| N29 | C27 | N28 | H281 | 0.0° | 180.0° |
| N29 | C27 | N28 | H283 | 180.0° | 0.1° |
| H131 | C13 | C14 | H141 | 0.1° | 0.2° |
| H151 | C15 | C16 | H161 | 0.0° | 0.0° |
| H241 | C24 | C25 | H251 | 0.1° | 0.3° |
| H041 | C04 | C05 | H052 | 68.7° | 64.9° |
| H041 | C04 | C05 | H051 | 50.5° | 175.0° |
| H041 | C04 | N10 | H101 | 161.3° | 145.0° |
| H052 | C05 | C06 | H061 | 82.8° | 180.0° |
| H052 | C05 | C06 | H062 | 158.1° | 60.0° |
| H051 | C05 | C06 | H061 | 36.4° | 60.0° |
| H051 | C05 | C06 | H062 | 82.8° | 180.0° |
| H192 | C19 | N18 | H181 | 59.5° | 119.9° |
| H191 | C19 | N18 | H181 | 179.3° | 120.0° |
