5RF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
C31 | C32 | sing | 1.38Å | 1.37Å | Aromatic |
C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C27 | sing | 1.51Å | 1.53Å | |
C29 | C34 | doub | 1.38Å | 1.37Å | Aromatic |
C28 | C27 | sing | 1.53Å | 1.50Å | |
C33 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
C27 | N25 | sing | 1.46Å | 1.44Å | |
O24 | C23 | doub | 1.21Å | 1.26Å | |
N25 | C23 | sing | 1.35Å | 1.48Å | |
C23 | C14 | sing | 1.51Å | 1.56Å | |
BR1 | C17 | sing | 1.89Å | 1.94Å | |
O11 | C10 | doub | 1.21Å | 1.21Å | |
C14 | C15 | sing | 1.53Å | 1.48Å | |
C14 | N12 | sing | 1.46Å | 1.46Å | |
C15 | C16 | sing | 1.51Å | 1.55Å | |
C10 | N12 | sing | 1.35Å | 1.48Å | |
C10 | C09 | sing | 1.51Å | 1.53Å | |
C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C03 | sing | 1.39Å | 1.43Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
C09 | C08 | sing | 1.51Å | 1.57Å | |
C08 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
C03 | O02 | sing | 1.36Å | 1.42Å | |
C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
O02 | C01 | sing | 1.43Å | 1.42Å | |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
N12 | H13 | sing | 0.97Å | 1.00Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
N25 | H26 | sing | 0.97Å | 1.00Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
C33 | H331 | sing | 1.08Å | 1.08Å | |
C34 | H341 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | C31 | C32 | 120.1° | 120.0° |
C31 | C30 | C29 | 120.5° | 120.0° |
C31 | C30 | H301 | 119.7° | 120.0° |
C30 | C31 | H311 | 120.0° | 120.0° |
C31 | C32 | C33 | 119.6° | 120.0° |
C32 | C31 | H311 | 119.9° | 120.0° |
C31 | C32 | H321 | 120.2° | 120.0° |
C30 | C29 | C27 | 122.5° | 119.9° |
C30 | C29 | C34 | 119.0° | 120.0° |
C29 | C30 | H301 | 119.8° | 120.1° |
C32 | C33 | C34 | 120.0° | 120.0° |
C33 | C32 | H321 | 120.2° | 120.1° |
C32 | C33 | H331 | 120.0° | 120.0° |
C27 | C29 | C34 | 118.5° | 120.0° |
C29 | C27 | C28 | 110.5° | 109.5° |
C29 | C27 | N25 | 110.0° | 109.5° |
C29 | C27 | H271 | 109.2° | 109.4° |
C29 | C34 | C33 | 120.8° | 120.0° |
C29 | C34 | H341 | 119.6° | 120.0° |
C28 | C27 | N25 | 107.1° | 109.5° |
C28 | C27 | H271 | 109.6° | 109.5° |
C27 | C28 | H282 | 109.5° | 109.5° |
C27 | C28 | H283 | 109.5° | 109.5° |
C27 | C28 | H281 | 109.4° | 109.5° |
C34 | C33 | H331 | 120.0° | 120.0° |
C33 | C34 | H341 | 119.6° | 120.0° |
C27 | N25 | C23 | 120.4° | 120.0° |
C27 | N25 | H26 | 119.8° | 120.0° |
N25 | C27 | H271 | 110.4° | 109.5° |
O24 | C23 | N25 | 119.1° | 120.0° |
O24 | C23 | C14 | 119.7° | 120.0° |
N25 | C23 | C14 | 121.2° | 120.0° |
C23 | N25 | H26 | 119.8° | 120.0° |
C23 | C14 | C15 | 106.7° | 109.5° |
C23 | C14 | N12 | 112.7° | 109.5° |
C23 | C14 | H141 | 107.2° | 109.5° |
BR1 | C17 | C16 | 120.2° | 120.0° |
BR1 | C17 | C19 | 118.9° | 120.0° |
O11 | C10 | N12 | 122.8° | 119.9° |
O11 | C10 | C09 | 120.1° | 120.0° |
C15 | C14 | N12 | 113.5° | 109.5° |
C14 | C15 | C16 | 121.7° | 109.5° |
C15 | C14 | H141 | 108.2° | 109.5° |
C14 | C15 | H152 | 106.3° | 109.5° |
C14 | C15 | H151 | 106.3° | 109.5° |
C14 | N12 | C10 | 126.6° | 120.0° |
N12 | C14 | H141 | 108.4° | 109.5° |
C14 | N12 | H13 | 116.7° | 120.0° |
C15 | C16 | C17 | 117.0° | 120.0° |
C15 | C16 | C22 | 124.3° | 120.0° |
C16 | C15 | H152 | 106.4° | 109.5° |
C16 | C15 | H151 | 106.3° | 109.4° |
N12 | C10 | C09 | 117.1° | 120.0° |
C10 | N12 | H13 | 116.7° | 120.0° |
C10 | C09 | C08 | 116.6° | 109.5° |
C10 | C09 | H091 | 107.7° | 109.5° |
C10 | C09 | H092 | 107.7° | 109.5° |
C06 | C07 | C08 | 119.7° | 120.1° |
C07 | C06 | C03 | 120.3° | 119.9° |
C07 | C06 | H061 | 119.9° | 120.1° |
C06 | C07 | H071 | 120.1° | 119.9° |
C07 | C08 | C09 | 121.6° | 119.9° |
C07 | C08 | C05 | 119.9° | 120.1° |
C08 | C07 | H071 | 120.1° | 120.0° |
C06 | C03 | O02 | 119.8° | 120.1° |
C06 | C03 | C04 | 119.6° | 119.9° |
C03 | C06 | H061 | 119.8° | 120.0° |
C16 | C17 | C19 | 120.9° | 120.0° |
C17 | C16 | C22 | 118.6° | 120.0° |
C17 | C19 | C20 | 119.9° | 120.0° |
C17 | C19 | H191 | 120.0° | 120.0° |
C16 | C22 | C21 | 120.5° | 120.0° |
C16 | C22 | H221 | 119.8° | 120.0° |
C09 | C08 | C05 | 118.5° | 119.9° |
C08 | C09 | H091 | 107.6° | 109.5° |
C08 | C09 | H092 | 107.6° | 109.5° |
C08 | C05 | C04 | 120.5° | 120.0° |
C08 | C05 | H051 | 119.7° | 120.0° |
O02 | C03 | C04 | 120.6° | 120.0° |
C03 | O02 | C01 | 116.4° | 117.0° |
C03 | C04 | C05 | 120.0° | 120.0° |
C03 | C04 | H041 | 120.0° | 120.0° |
O02 | C01 | H012 | 109.5° | 109.5° |
O02 | C01 | H013 | 109.5° | 109.4° |
O02 | C01 | H011 | 109.5° | 109.5° |
C19 | C20 | C21 | 119.8° | 120.0° |
C20 | C19 | H191 | 120.1° | 120.0° |
C19 | C20 | H201 | 120.1° | 120.0° |
C22 | C21 | C20 | 120.3° | 120.0° |
C22 | C21 | H211 | 119.9° | 120.1° |
C21 | C22 | H221 | 119.7° | 119.9° |
C05 | C04 | H041 | 120.0° | 120.0° |
C04 | C05 | H051 | 119.7° | 120.0° |
C21 | C20 | H201 | 120.1° | 120.0° |
C20 | C21 | H211 | 119.8° | 119.9° |
H012 | C01 | H013 | 109.5° | 109.4° |
H012 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H011 | 109.5° | 109.5° |
H091 | C09 | H092 | 109.5° | 109.4° |
H152 | C15 | H151 | 109.5° | 109.4° |
H282 | C28 | H283 | 109.5° | 109.4° |
H282 | C28 | H281 | 109.5° | 109.5° |
H283 | C28 | H281 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C30 | C31 | C32 | H311 | 180.0° | 179.9° |
C31 | C30 | C29 | H301 | 180.0° | 179.9° |
C30 | C31 | C32 | C33 | 0.1° | 0.2° |
C31 | C30 | C29 | C27 | 179.8° | 180.0° |
C31 | C30 | C29 | C34 | 0.1° | 0.2° |
C30 | C31 | C32 | H321 | 179.9° | 179.9° |
C32 | C31 | C30 | C29 | 0.1° | 0.1° |
C31 | C32 | C33 | H321 | 180.0° | 179.9° |
C31 | C32 | C33 | C34 | 0.2° | 0.1° |
C32 | C31 | C30 | H301 | 179.9° | 180.0° |
C31 | C32 | C33 | H331 | 179.8° | 180.0° |
C30 | C29 | C27 | C34 | 180.0° | 179.8° |
C30 | C29 | C27 | C28 | 9.4° | 80.2° |
C30 | C29 | C34 | C33 | 0.3° | 0.5° |
C30 | C29 | C27 | N25 | 127.4° | 39.8° |
C30 | C29 | C27 | H271 | 111.3° | 159.8° |
C29 | C30 | C31 | H311 | 179.9° | 180.0° |
C30 | C29 | C34 | H341 | 179.7° | 179.7° |
C32 | C33 | C34 | C29 | 0.3° | 0.5° |
C32 | C33 | C34 | H331 | 180.0° | 179.9° |
C33 | C32 | C31 | H311 | 179.9° | 180.0° |
C32 | C33 | C34 | H341 | 179.7° | 179.8° |
C29 | C27 | C28 | N25 | 119.7° | 120.0° |
C29 | C27 | C28 | H271 | 120.4° | 119.9° |
C27 | C29 | C34 | C33 | 179.7° | 179.7° |
C29 | C27 | N25 | H271 | 120.6° | 119.9° |
C29 | C27 | N25 | C23 | 169.3° | 155.0° |
C29 | C27 | N25 | H26 | 10.8° | 25.0° |
C29 | C27 | C28 | H282 | 180.0° | 60.0° |
C29 | C27 | C28 | H283 | 60.0° | 180.0° |
C29 | C27 | C28 | H281 | 60.0° | 60.1° |
C27 | C29 | C30 | H301 | 0.2° | 0.1° |
C27 | C29 | C34 | H341 | 0.3° | 0.0° |
C34 | C29 | C27 | C28 | 170.6° | 100.0° |
C29 | C34 | C33 | H341 | 180.0° | 179.7° |
C34 | C29 | C27 | N25 | 52.6° | 140.0° |
C34 | C29 | C27 | H271 | 68.8° | 20.0° |
C34 | C29 | C30 | H301 | 179.8° | 179.7° |
C29 | C34 | C33 | H331 | 179.7° | 179.7° |
C28 | C27 | N25 | H271 | 119.3° | 120.0° |
C28 | C27 | N25 | C23 | 70.6° | 85.0° |
C28 | C27 | N25 | H26 | 109.3° | 95.0° |
C27 | C28 | H282 | H283 | 120.0° | 120.0° |
C27 | C28 | H282 | H281 | 120.0° | 120.0° |
C27 | C28 | H283 | H281 | 120.0° | 120.0° |
C34 | C33 | C32 | H321 | 179.8° | 179.8° |
C27 | N25 | C23 | O24 | 0.7° | 0.0° |
C27 | N25 | C23 | H26 | 180.0° | 180.0° |
C27 | N25 | C23 | C14 | 179.4° | 180.0° |
N25 | C27 | C28 | H282 | 60.3° | 180.0° |
N25 | C27 | C28 | H283 | 59.8° | 60.0° |
N25 | C27 | C28 | H281 | 179.7° | 60.0° |
O24 | C23 | N25 | C14 | 179.9° | 180.0° |
O24 | C23 | C14 | C15 | 14.7° | 120.0° |
O24 | C23 | C14 | N12 | 139.9° | 0.0° |
O24 | C23 | C14 | H141 | 101.0° | 120.0° |
O24 | C23 | N25 | H26 | 179.3° | 180.0° |
N25 | C23 | C14 | C15 | 165.4° | 60.0° |
N25 | C23 | C14 | N12 | 40.3° | 180.0° |
N25 | C23 | C14 | H141 | 78.9° | 60.0° |
C23 | N25 | C27 | H271 | 48.7° | 35.0° |
C23 | C14 | C15 | N12 | 124.7° | 120.0° |
C23 | C14 | C15 | H141 | 115.0° | 120.0° |
C23 | C14 | N12 | H141 | 118.4° | 120.0° |
C23 | C14 | C15 | C16 | 163.3° | 175.0° |
C23 | C14 | N12 | C10 | 23.8° | 155.0° |
C23 | C14 | N12 | H13 | 156.2° | 25.0° |
C23 | C14 | C15 | H152 | 41.6° | 65.0° |
C23 | C14 | C15 | H151 | 75.1° | 55.0° |
C14 | C23 | N25 | H26 | 0.6° | 0.0° |
BR1 | C17 | C16 | C15 | 0.5° | 0.0° |
BR1 | C17 | C16 | C19 | 180.0° | 180.0° |
BR1 | C17 | C16 | C22 | 180.0° | 179.7° |
BR1 | C17 | C19 | C20 | 179.9° | 180.0° |
BR1 | C17 | C19 | H191 | 0.1° | 0.0° |
O11 | C10 | N12 | C14 | 1.0° | 0.0° |
O11 | C10 | N12 | C09 | 178.6° | 180.0° |
O11 | C10 | C09 | C08 | 83.5° | 0.0° |
O11 | C10 | C09 | H091 | 37.5° | 120.0° |
O11 | C10 | C09 | H092 | 155.4° | 120.0° |
O11 | C10 | N12 | H13 | 179.0° | 180.0° |
C15 | C14 | N12 | H141 | 120.2° | 120.0° |
C14 | C15 | C16 | H152 | 121.7° | 120.0° |
C14 | C15 | C16 | H151 | 121.7° | 120.0° |
C15 | C14 | N12 | C10 | 97.6° | 85.0° |
C14 | C15 | C16 | C17 | 178.3° | 79.7° |
C14 | C15 | C16 | C22 | 1.1° | 100.0° |
C15 | C14 | N12 | H13 | 82.4° | 95.0° |
C14 | C15 | H152 | H151 | 114.5° | 120.0° |
N12 | C14 | C15 | C16 | 38.6° | 65.0° |
C14 | N12 | C10 | H13 | 180.0° | 180.0° |
C14 | N12 | C10 | C09 | 179.6° | 180.0° |
N12 | C14 | C15 | H152 | 83.1° | 55.0° |
N12 | C14 | C15 | H151 | 160.3° | 175.0° |
C15 | C16 | C17 | C22 | 179.5° | 179.7° |
C15 | C16 | C17 | C19 | 179.5° | 180.0° |
C15 | C16 | C22 | C21 | 179.4° | 179.8° |
C16 | C15 | C14 | H141 | 81.7° | 55.0° |
C16 | C15 | H152 | H151 | 114.5° | 119.9° |
C15 | C16 | C22 | H221 | 0.6° | 0.0° |
N12 | C10 | C09 | C08 | 97.8° | 180.0° |
C10 | N12 | C14 | H141 | 142.3° | 35.0° |
N12 | C10 | C09 | H091 | 141.2° | 60.0° |
N12 | C10 | C09 | H092 | 23.2° | 60.0° |
C10 | C09 | C08 | C07 | 33.4° | 90.0° |
C10 | C09 | C08 | H091 | 121.1° | 120.0° |
C10 | C09 | C08 | H092 | 121.1° | 120.0° |
C10 | C09 | C08 | C05 | 147.2° | 90.2° |
C10 | C09 | H091 | H092 | 116.8° | 120.0° |
C09 | C10 | N12 | H13 | 0.4° | 0.0° |
C06 | C07 | C08 | H071 | 180.0° | 180.0° |
C07 | C06 | C03 | H061 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 179.5° | 179.9° |
C06 | C07 | C08 | C05 | 0.1° | 0.3° |
C07 | C06 | C03 | O02 | 179.7° | 180.0° |
C07 | C06 | C03 | C04 | 0.5° | 0.3° |
C08 | C07 | C06 | C03 | 0.2° | 0.0° |
C07 | C08 | C09 | C05 | 179.4° | 179.8° |
C07 | C08 | C05 | C04 | 0.0° | 0.2° |
C07 | C08 | C05 | H051 | 180.0° | 179.7° |
C08 | C07 | C06 | H061 | 179.8° | 180.0° |
C07 | C08 | C09 | H091 | 87.7° | 30.0° |
C07 | C08 | C09 | H092 | 154.4° | 150.0° |
C06 | C03 | O02 | C04 | 179.1° | 179.7° |
C06 | C03 | O02 | C01 | 116.4° | 0.3° |
C06 | C03 | C04 | C05 | 0.6° | 0.3° |
C06 | C03 | C04 | H041 | 179.4° | 179.8° |
C03 | C06 | C07 | H071 | 179.8° | 180.0° |
C16 | C17 | C19 | C20 | 0.0° | 0.1° |
C17 | C16 | C22 | C21 | 0.1° | 0.6° |
C17 | C16 | C15 | H152 | 56.6° | 160.3° |
C17 | C16 | C15 | H151 | 60.0° | 40.3° |
C16 | C17 | C19 | H191 | 180.0° | 180.0° |
C17 | C16 | C22 | H221 | 179.9° | 179.7° |
C19 | C17 | C16 | C22 | 0.0° | 0.3° |
C17 | C19 | C20 | H191 | 180.0° | 179.9° |
C17 | C19 | C20 | C21 | 0.1° | 0.0° |
C17 | C19 | C20 | H201 | 180.0° | 179.9° |
C16 | C22 | C21 | H221 | 180.0° | 179.8° |
C16 | C22 | C21 | C20 | 0.0° | 0.6° |
C22 | C16 | C15 | H152 | 122.8° | 20.1° |
C22 | C16 | C15 | H151 | 120.6° | 140.0° |
C16 | C22 | C21 | H211 | 180.0° | 179.7° |
C09 | C08 | C05 | C04 | 179.4° | 180.0° |
C09 | C08 | C05 | H051 | 0.6° | 0.1° |
C09 | C08 | C07 | H071 | 0.5° | 0.0° |
C08 | C09 | H091 | H092 | 116.7° | 120.0° |
C08 | C05 | C04 | C03 | 0.3° | 0.1° |
C08 | C05 | C04 | H051 | 180.0° | 180.0° |
C08 | C05 | C04 | H041 | 179.7° | 180.0° |
C05 | C08 | C07 | H071 | 180.0° | 179.7° |
C05 | C08 | C09 | H091 | 91.8° | 149.8° |
C05 | C08 | C09 | H092 | 26.1° | 29.8° |
O02 | C03 | C04 | C05 | 179.7° | 180.0° |
C03 | O02 | C01 | H012 | 180.0° | 180.0° |
C03 | O02 | C01 | H013 | 60.0° | 60.0° |
C03 | O02 | C01 | H011 | 60.0° | 60.0° |
O02 | C03 | C04 | H041 | 0.3° | 0.1° |
O02 | C03 | C06 | H061 | 0.3° | 0.0° |
C04 | C03 | O02 | C01 | 64.5° | 180.0° |
C03 | C04 | C05 | H041 | 180.0° | 179.9° |
C03 | C04 | C05 | H051 | 179.7° | 180.0° |
C04 | C03 | C06 | H061 | 179.4° | 179.7° |
O02 | C01 | H012 | H013 | 120.0° | 120.0° |
O02 | C01 | H012 | H011 | 120.0° | 120.0° |
O02 | C01 | H013 | H011 | 120.0° | 120.0° |
C19 | C20 | C21 | C22 | 0.0° | 0.3° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C19 | C20 | C21 | H211 | 180.0° | 180.0° |
C22 | C21 | C20 | H211 | 180.0° | 179.7° |
C22 | C21 | C20 | H201 | 180.0° | 179.7° |
C21 | C20 | C19 | H191 | 179.9° | 180.0° |
C20 | C21 | C22 | H221 | 180.0° | 179.7° |
H141 | C14 | N12 | H13 | 37.8° | 145.0° |
H141 | C14 | C15 | H152 | 156.6° | 175.0° |
H141 | C14 | C15 | H151 | 40.0° | 65.0° |
H012 | C01 | H013 | H011 | 120.0° | 120.0° |
H041 | C04 | C05 | H051 | 0.3° | 0.1° |
H061 | C06 | C07 | H071 | 0.3° | 0.1° |
H191 | C19 | C20 | H201 | 0.0° | 0.0° |
H201 | C20 | C21 | H211 | 0.0° | 0.1° |
H211 | C21 | C22 | H221 | 0.0° | 0.1° |
H26 | N25 | C27 | H271 | 131.4° | 145.0° |
H271 | C27 | C28 | H282 | 59.5° | 59.9° |
H271 | C27 | C28 | H283 | 179.6° | 60.0° |
H271 | C27 | C28 | H281 | 60.4° | 180.0° |
H282 | C28 | H283 | H281 | 120.0° | 120.0° |
H301 | C30 | C31 | H311 | 0.1° | 0.1° |
H311 | C31 | C32 | H321 | 0.1° | 0.1° |
H321 | C32 | C33 | H331 | 0.2° | 0.1° |
H331 | C33 | C34 | H341 | 0.3° | 0.1° |