3RF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.45Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.38Å | 1.41Å | |
| N18 | C19 | sing | 1.40Å | 1.43Å | |
| C17 | N27 | doub | 1.33Å | 1.34Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.35Å | Aromatic |
| N20 | N21 | sing | 1.40Å | 1.36Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| N27 | C09 | sing | 1.33Å | 1.33Å | Aromatic |
| N21 | C22 | sing | 1.35Å | 1.35Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.42Å | |
| C26 | C22 | doub | 1.35Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.58Å | |
| N08 | C07 | sing | 1.40Å | 1.43Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C07 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C05 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.43Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.8° | 120.9° |
| C14 | C15 | C16 | 120.1° | 121.0° |
| C14 | C15 | H151 | 119.9° | 119.5° |
| C15 | C14 | H141 | 120.1° | 119.5° |
| C14 | C13 | C12 | 120.5° | 119.6° |
| C14 | C13 | H131 | 119.7° | 120.2° |
| C13 | C14 | H141 | 120.1° | 119.6° |
| C15 | C16 | C11 | 119.7° | 119.6° |
| C16 | C15 | H151 | 119.9° | 119.5° |
| C15 | C16 | H161 | 120.2° | 120.2° |
| C13 | C12 | C11 | 119.6° | 119.6° |
| C13 | C12 | C17 | 124.1° | 122.1° |
| C12 | C13 | H131 | 119.8° | 120.2° |
| C16 | C11 | C12 | 120.3° | 119.3° |
| C16 | C11 | N10 | 120.7° | 121.9° |
| C11 | C16 | H161 | 120.1° | 120.2° |
| C11 | C12 | C17 | 116.4° | 118.3° |
| C12 | C11 | N10 | 119.0° | 118.8° |
| C12 | C17 | N18 | 116.8° | 120.9° |
| C12 | C17 | N27 | 121.9° | 118.3° |
| C11 | N10 | C09 | 121.5° | 120.4° |
| C17 | N18 | C19 | 124.6° | 120.0° |
| N18 | C17 | N27 | 121.2° | 120.8° |
| C17 | N18 | H181 | 117.7° | 120.0° |
| N18 | C19 | N20 | 118.0° | 126.0° |
| N18 | C19 | C26 | 134.1° | 126.0° |
| C19 | N18 | H181 | 117.7° | 120.0° |
| C17 | N27 | C09 | 118.2° | 121.4° |
| C19 | N20 | N21 | 106.4° | 108.1° |
| N20 | C19 | C26 | 107.9° | 108.1° |
| N20 | N21 | C22 | 113.8° | 108.0° |
| N20 | N21 | H211 | 123.1° | 126.0° |
| N10 | C09 | N27 | 123.0° | 122.8° |
| N10 | C09 | N08 | 116.0° | 118.6° |
| C19 | C26 | C22 | 108.0° | 107.9° |
| C19 | C26 | H261 | 126.0° | 126.0° |
| N27 | C09 | N08 | 121.1° | 118.6° |
| N21 | C22 | C26 | 103.9° | 107.9° |
| N21 | C22 | C23 | 114.7° | 126.1° |
| C22 | N21 | H211 | 123.1° | 126.0° |
| C09 | N08 | C07 | 122.6° | 120.0° |
| C09 | N08 | H081 | 118.7° | 120.0° |
| C26 | C22 | C23 | 141.3° | 126.1° |
| C22 | C26 | H261 | 126.0° | 126.1° |
| C22 | C23 | C24 | 95.0° | 117.5° |
| C22 | C23 | C25 | 96.0° | 117.5° |
| C22 | C23 | H231 | 127.5° | 115.6° |
| N08 | C07 | C06 | 118.9° | 120.0° |
| N08 | C07 | C04 | 119.3° | 120.0° |
| C07 | N08 | H081 | 118.7° | 120.0° |
| C07 | C06 | C05 | 119.1° | 120.0° |
| C06 | C07 | C04 | 121.7° | 120.1° |
| C07 | C06 | H061 | 120.5° | 120.0° |
| C06 | C05 | C02 | 119.7° | 120.0° |
| C06 | C05 | H051 | 120.2° | 120.0° |
| C05 | C06 | H061 | 120.5° | 120.0° |
| C24 | C23 | C25 | 59.0° | 60.0° |
| C23 | C24 | C25 | 61.1° | 60.0° |
| C23 | C24 | H241 | 119.8° | 117.5° |
| C23 | C24 | H242 | 119.8° | 117.5° |
| C24 | C23 | H231 | 129.2° | 117.5° |
| C23 | C25 | C24 | 59.9° | 60.0° |
| C25 | C23 | H231 | 128.7° | 117.5° |
| C23 | C25 | H251 | 120.0° | 117.5° |
| C23 | C25 | H252 | 120.0° | 117.5° |
| C07 | C04 | C03 | 119.0° | 119.9° |
| C07 | C04 | H041 | 120.5° | 120.1° |
| C25 | C24 | H241 | 119.8° | 117.5° |
| C25 | C24 | H242 | 119.8° | 117.5° |
| C24 | C25 | H251 | 120.0° | 117.5° |
| C24 | C25 | H252 | 120.0° | 117.5° |
| C05 | C02 | C03 | 121.2° | 120.0° |
| C05 | C02 | N01 | 119.1° | 120.0° |
| C02 | C05 | H051 | 120.2° | 120.1° |
| C04 | C03 | C02 | 119.4° | 120.0° |
| C04 | C03 | H031 | 120.3° | 120.0° |
| C03 | C04 | H041 | 120.5° | 120.0° |
| C03 | C02 | N01 | 119.7° | 120.0° |
| C02 | C03 | H031 | 120.3° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| H241 | C24 | H242 | 109.5° | 115.5° |
| H011 | N01 | H012 | 109.5° | 120.0° |
| H251 | C25 | H252 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C16 | C11 | 1.3° | 0.2° |
| C15 | C14 | C13 | H131 | 179.8° | 179.7° |
| C14 | C15 | C16 | H161 | 178.7° | 179.7° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.4° | 0.2° |
| C14 | C13 | C12 | C17 | 179.7° | 179.7° |
| C13 | C14 | C15 | H151 | 179.3° | 179.8° |
| C15 | C16 | C11 | H161 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 1.1° | 0.4° |
| C15 | C16 | C11 | N10 | 179.6° | 180.0° |
| C16 | C15 | C14 | H141 | 179.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.4° |
| C13 | C12 | C11 | C17 | 179.3° | 179.9° |
| C13 | C12 | C11 | N10 | 179.5° | 180.0° |
| C13 | C12 | C17 | N18 | 1.4° | 0.0° |
| C13 | C12 | C17 | N27 | 179.2° | 180.0° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C16 | C11 | C12 | N10 | 179.3° | 179.6° |
| C16 | C11 | C12 | C17 | 179.1° | 179.5° |
| C16 | C11 | N10 | C09 | 178.7° | 179.6° |
| C11 | C16 | C15 | H151 | 178.7° | 180.0° |
| C11 | C12 | C17 | N18 | 179.4° | 179.9° |
| C11 | C12 | C17 | N27 | 0.1° | 0.1° |
| C12 | C11 | N10 | C09 | 0.6° | 0.0° |
| C11 | C12 | C13 | H131 | 179.6° | 179.9° |
| C12 | C11 | C16 | H161 | 178.9° | 179.5° |
| C17 | C12 | C11 | N10 | 0.2° | 0.1° |
| C12 | C17 | N18 | N27 | 179.4° | 179.9° |
| C12 | C17 | N18 | C19 | 173.6° | 180.0° |
| C12 | C17 | N27 | C09 | 0.0° | 0.1° |
| C17 | C12 | C13 | H131 | 0.3° | 0.0° |
| C12 | C17 | N18 | H181 | 6.4° | 0.0° |
| C11 | N10 | C09 | N27 | 0.7° | 0.0° |
| C11 | N10 | C09 | N08 | 179.6° | 180.0° |
| N10 | C11 | C16 | H161 | 0.4° | 0.1° |
| C17 | N18 | C19 | H181 | 180.0° | 180.0° |
| C17 | N18 | C19 | N20 | 173.1° | 180.0° |
| C17 | N18 | C19 | C26 | 7.5° | 0.0° |
| N18 | C17 | N27 | C09 | 179.4° | 180.0° |
| C19 | N18 | C17 | N27 | 7.0° | 0.1° |
| N18 | C19 | N20 | C26 | 179.5° | 180.0° |
| N18 | C19 | N20 | N21 | 180.0° | 179.7° |
| N18 | C19 | C26 | C22 | 179.8° | 180.0° |
| N18 | C19 | C26 | H261 | 0.2° | 0.0° |
| C17 | N27 | C09 | N10 | 0.4° | 0.0° |
| C17 | N27 | C09 | N08 | 179.9° | 179.9° |
| N27 | C17 | N18 | H181 | 173.0° | 179.9° |
| C19 | N20 | N21 | C22 | 0.0° | 0.5° |
| N20 | C19 | C26 | C22 | 0.8° | 0.0° |
| N20 | C19 | C26 | H261 | 179.2° | 180.0° |
| N20 | C19 | N18 | H181 | 6.9° | 0.0° |
| C19 | N20 | N21 | H211 | 180.0° | 180.0° |
| N21 | N20 | C19 | C26 | 0.5° | 0.3° |
| N20 | N21 | C22 | H211 | 180.0° | 179.6° |
| N20 | N21 | C22 | C26 | 0.5° | 0.4° |
| N20 | N21 | C22 | C23 | 179.3° | 179.8° |
| N10 | C09 | N27 | N08 | 179.7° | 180.0° |
| N10 | C09 | N08 | C07 | 166.3° | 5.6° |
| N10 | C09 | N08 | H081 | 13.7° | 174.4° |
| C19 | C26 | C22 | N21 | 0.8° | 0.3° |
| C19 | C26 | C22 | H261 | 180.0° | 180.0° |
| C19 | C26 | C22 | C23 | 179.1° | 180.0° |
| C26 | C19 | N18 | H181 | 172.4° | 180.0° |
| N27 | C09 | N08 | C07 | 14.0° | 174.4° |
| N27 | C09 | N08 | H081 | 166.0° | 5.6° |
| N21 | C22 | C26 | C23 | 178.3° | 179.7° |
| N21 | C22 | C23 | C24 | 132.9° | 34.7° |
| N21 | C22 | C23 | C25 | 167.8° | 33.9° |
| N21 | C22 | C26 | H261 | 179.2° | 179.7° |
| N21 | C22 | C23 | H231 | 17.1° | 179.6° |
| C09 | N08 | C07 | H081 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 82.2° | 146.6° |
| C09 | N08 | C07 | C04 | 101.3° | 34.2° |
| C26 | C22 | C23 | C24 | 49.0° | 145.0° |
| C26 | C22 | C23 | C25 | 10.3° | 146.4° |
| C26 | C22 | N21 | H211 | 179.5° | 180.0° |
| C26 | C22 | C23 | H231 | 161.0° | 0.7° |
| C22 | C23 | C24 | C25 | 94.0° | 107.5° |
| C22 | C23 | C24 | H231 | 149.2° | 145.0° |
| C22 | C23 | C25 | H231 | 150.2° | 145.0° |
| C22 | C23 | C24 | H241 | 15.7° | 0.0° |
| C22 | C23 | C24 | H242 | 156.2° | 145.0° |
| C23 | C22 | C26 | H261 | 0.9° | 0.0° |
| C23 | C22 | N21 | H211 | 0.7° | 0.3° |
| C22 | C23 | C25 | H251 | 158.4° | 0.0° |
| C22 | C23 | C25 | H252 | 17.3° | 145.1° |
| N08 | C07 | C06 | C04 | 176.4° | 179.2° |
| N08 | C07 | C06 | C05 | 178.6° | 179.9° |
| N08 | C07 | C04 | C03 | 178.5° | 179.8° |
| N08 | C07 | C04 | H041 | 1.5° | 0.3° |
| N08 | C07 | C06 | H061 | 1.4° | 0.9° |
| C07 | C06 | C05 | H061 | 180.0° | 179.1° |
| C07 | C06 | C05 | C02 | 1.0° | 0.6° |
| C06 | C07 | C04 | C03 | 2.0° | 0.6° |
| C06 | C07 | C04 | H041 | 177.9° | 179.4° |
| C07 | C06 | C05 | H051 | 178.9° | 179.4° |
| C06 | C07 | N08 | H081 | 97.8° | 33.3° |
| C05 | C06 | C07 | C04 | 2.2° | 0.9° |
| C06 | C05 | C02 | H051 | 180.0° | 179.9° |
| C06 | C05 | C02 | C03 | 0.2° | 0.1° |
| C06 | C05 | C02 | N01 | 179.4° | 179.7° |
| C24 | C23 | C25 | H231 | 117.6° | 107.5° |
| C23 | C24 | C25 | H241 | 109.8° | 107.5° |
| C23 | C24 | C25 | H242 | 109.7° | 107.5° |
| C23 | C24 | H241 | H242 | 144.1° | 145.7° |
| C24 | C23 | C25 | H251 | 109.4° | 107.5° |
| C24 | C23 | C25 | H252 | 109.5° | 107.4° |
| C23 | C25 | H251 | H252 | 144.8° | 145.8° |
| C07 | C04 | C03 | H041 | 180.0° | 180.0° |
| C07 | C04 | C03 | C02 | 0.8° | 0.0° |
| C07 | C04 | C03 | H031 | 179.2° | 180.0° |
| C04 | C07 | C06 | H061 | 177.8° | 180.0° |
| C04 | C07 | N08 | H081 | 78.7° | 145.9° |
| C25 | C24 | H241 | H242 | 144.2° | 145.6° |
| C24 | C25 | H251 | H252 | 144.8° | 145.7° |
| C05 | C02 | C03 | C04 | 0.3° | 0.2° |
| C05 | C02 | C03 | N01 | 179.3° | 179.8° |
| C05 | C02 | N01 | H011 | 180.0° | 179.8° |
| C05 | C02 | N01 | H012 | 60.0° | 0.3° |
| C05 | C02 | C03 | H031 | 179.7° | 179.8° |
| C02 | C05 | C06 | H061 | 178.9° | 179.7° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 179.5° | 180.0° |
| C03 | C02 | N01 | H011 | 0.7° | 0.0° |
| C03 | C02 | N01 | H012 | 119.3° | 179.9° |
| C02 | C03 | C04 | H041 | 179.2° | 180.0° |
| C03 | C02 | C05 | H051 | 179.9° | 180.0° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| N01 | C02 | C03 | H031 | 0.4° | 0.0° |
| N01 | C02 | C05 | H051 | 0.6° | 0.2° |
| H131 | C13 | C14 | H141 | 0.2° | 0.3° |
| H151 | C15 | C14 | H141 | 0.6° | 0.2° |
| H151 | C15 | C16 | H161 | 1.3° | 0.1° |
| H241 | C24 | C23 | H231 | 133.5° | 145.1° |
| H241 | C24 | C25 | H251 | 140.8° | 0.1° |
| H241 | C24 | C25 | H252 | 0.3° | 145.0° |
| H242 | C24 | C23 | H231 | 7.0° | 0.0° |
| H242 | C24 | C25 | H251 | 0.3° | 145.0° |
| H242 | C24 | C25 | H252 | 140.8° | 0.0° |
| H031 | C03 | C04 | H041 | 0.8° | 0.0° |
| H051 | C05 | C06 | H061 | 1.1° | 0.4° |
| H231 | C23 | C25 | H251 | 8.2° | 145.1° |
| H231 | C23 | C25 | H252 | 132.9° | 0.1° |
