5RE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.53Å | 1.49Å | |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.53Å | |
| C27 | N25 | sing | 1.46Å | 1.46Å | |
| C33 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| N25 | C23 | sing | 1.35Å | 1.35Å | |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| O24 | C23 | doub | 1.21Å | 1.21Å | |
| C23 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N12 | sing | 1.47Å | 1.44Å | |
| C16 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | C10 | sing | 1.35Å | 1.36Å | |
| C09 | C10 | sing | 1.51Å | 1.56Å | |
| C09 | C08 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | O11 | doub | 1.21Å | 1.21Å | |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.35Å | |
| C01 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| O03 | C02 | sing | 1.36Å | 1.37Å | |
| C02 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| O03 | H04 | sing | 0.97Å | 0.95Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | 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 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | 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) |
| C28 | C27 | C29 | 107.1° | 109.5° |
| C28 | C27 | N25 | 112.5° | 109.4° |
| C28 | C27 | H271 | 107.6° | 109.5° |
| C27 | C28 | H281 | 109.5° | 109.4° |
| C27 | C28 | H282 | 109.5° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.4° |
| C33 | C34 | C29 | 121.0° | 120.0° |
| C34 | C33 | C32 | 120.2° | 120.0° |
| C34 | C33 | H331 | 119.9° | 120.0° |
| C33 | C34 | H341 | 119.5° | 120.0° |
| C34 | C29 | C27 | 119.0° | 120.0° |
| C34 | C29 | C30 | 118.9° | 120.0° |
| C29 | C34 | H341 | 119.5° | 120.0° |
| C29 | C27 | N25 | 114.1° | 109.5° |
| C27 | C29 | C30 | 122.1° | 120.0° |
| C29 | C27 | H271 | 107.1° | 109.5° |
| C27 | N25 | C23 | 125.8° | 120.0° |
| C27 | N25 | H26 | 117.1° | 120.0° |
| N25 | C27 | H271 | 107.9° | 109.5° |
| C33 | C32 | C31 | 119.0° | 120.0° |
| C33 | C32 | H321 | 120.5° | 120.1° |
| C32 | C33 | H331 | 119.9° | 120.0° |
| C29 | C30 | C31 | 120.1° | 120.0° |
| C29 | C30 | H301 | 119.9° | 120.0° |
| C32 | C31 | C30 | 120.7° | 120.0° |
| C32 | C31 | H311 | 119.6° | 120.0° |
| C31 | C32 | H321 | 120.5° | 120.0° |
| N25 | C23 | O24 | 123.0° | 120.0° |
| N25 | C23 | C14 | 117.5° | 120.0° |
| C23 | N25 | H26 | 117.1° | 120.0° |
| C31 | C30 | H301 | 119.9° | 120.0° |
| C30 | C31 | H311 | 119.6° | 120.0° |
| O24 | C23 | C14 | 119.5° | 120.1° |
| C23 | C14 | C15 | 107.6° | 109.4° |
| C23 | C14 | N12 | 110.5° | 109.4° |
| C23 | C14 | H141 | 107.5° | 109.5° |
| C14 | C15 | C16 | 118.6° | 109.4° |
| C15 | C14 | N12 | 114.9° | 109.5° |
| C15 | C14 | H141 | 107.4° | 109.5° |
| C14 | C15 | H151 | 107.1° | 109.5° |
| C14 | C15 | H152 | 107.2° | 109.5° |
| C15 | C16 | C17 | 118.3° | 120.0° |
| C15 | C16 | C22 | 122.2° | 120.0° |
| C16 | C15 | H151 | 107.1° | 109.5° |
| C16 | C15 | H152 | 107.1° | 109.5° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | C22 | 119.5° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.9° |
| C18 | C17 | H171 | 119.7° | 120.0° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C14 | N12 | C10 | 123.1° | 120.0° |
| N12 | C14 | H141 | 108.6° | 109.5° |
| C14 | N12 | H13 | 118.5° | 120.0° |
| C16 | C22 | C21 | 120.0° | 120.1° |
| C16 | C22 | H221 | 120.0° | 120.0° |
| C18 | C19 | C21 | 119.9° | 120.0° |
| C18 | C19 | F20 | 119.5° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| N12 | C10 | C09 | 122.0° | 120.0° |
| N12 | C10 | O11 | 119.5° | 120.0° |
| C10 | N12 | H13 | 118.4° | 120.0° |
| C10 | C09 | C08 | 119.2° | 109.5° |
| C09 | C10 | O11 | 118.4° | 120.0° |
| C10 | C09 | H092 | 107.0° | 109.5° |
| C10 | C09 | H091 | 107.0° | 109.4° |
| C09 | C08 | C01 | 117.3° | 119.9° |
| C09 | C08 | C07 | 122.7° | 120.0° |
| C08 | C09 | H092 | 107.0° | 109.5° |
| C08 | C09 | H091 | 107.0° | 109.5° |
| C22 | C21 | C19 | 120.2° | 120.0° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | H221 | 120.0° | 119.9° |
| C21 | C19 | F20 | 120.6° | 120.0° |
| C19 | C21 | H211 | 119.9° | 120.0° |
| C08 | C01 | C02 | 120.4° | 119.9° |
| C01 | C08 | C07 | 119.9° | 120.1° |
| C08 | C01 | H011 | 119.8° | 120.0° |
| C01 | C02 | O03 | 120.4° | 120.0° |
| C01 | C02 | C05 | 119.5° | 119.9° |
| C02 | C01 | H011 | 119.8° | 120.0° |
| C08 | C07 | C06 | 119.7° | 120.1° |
| C08 | C07 | H071 | 120.2° | 119.9° |
| O03 | C02 | C05 | 120.2° | 120.1° |
| C02 | O03 | H04 | 109.5° | 114.0° |
| C02 | C05 | C06 | 120.2° | 119.9° |
| C02 | C05 | H051 | 119.9° | 120.1° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C07 | C06 | H061 | 119.9° | 119.9° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| H092 | C09 | H091 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C29 | C34 | 102.9° | 79.7° |
| C28 | C27 | C29 | N25 | 125.3° | 120.0° |
| C28 | C27 | C29 | H271 | 115.3° | 120.0° |
| C28 | C27 | N25 | H271 | 118.6° | 120.0° |
| C28 | C27 | C29 | C30 | 75.7° | 100.0° |
| C28 | C27 | N25 | C23 | 35.3° | 85.0° |
| C28 | C27 | N25 | H26 | 144.7° | 95.0° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 119.9° |
| C27 | C28 | H282 | H283 | 120.0° | 120.0° |
| C33 | C34 | C29 | H341 | 180.0° | 179.5° |
| C33 | C34 | C29 | C27 | 179.5° | 179.7° |
| C34 | C33 | C32 | H331 | 180.0° | 179.8° |
| C33 | C34 | C29 | C30 | 0.8° | 0.5° |
| C34 | C33 | C32 | C31 | 0.1° | 0.2° |
| C34 | C33 | C32 | H321 | 179.9° | 179.8° |
| C34 | C29 | C27 | C30 | 178.6° | 179.7° |
| C34 | C29 | C27 | N25 | 131.8° | 40.2° |
| C29 | C34 | C33 | C32 | 0.4° | 0.5° |
| C34 | C29 | C30 | C31 | 0.9° | 0.3° |
| C34 | C29 | C27 | H271 | 12.3° | 160.2° |
| C34 | C29 | C30 | H301 | 179.1° | 179.8° |
| C29 | C34 | C33 | H331 | 179.6° | 179.7° |
| C29 | C27 | N25 | H271 | 119.0° | 120.0° |
| C29 | C27 | N25 | C23 | 87.1° | 155.0° |
| C27 | C29 | C30 | C31 | 179.5° | 180.0° |
| C29 | C27 | N25 | H26 | 92.9° | 25.0° |
| C29 | C27 | C28 | H281 | 180.0° | 60.0° |
| C29 | C27 | C28 | H282 | 60.0° | 180.0° |
| C29 | C27 | C28 | H283 | 60.0° | 59.9° |
| C27 | C29 | C30 | H301 | 0.5° | 0.1° |
| C27 | C29 | C34 | H341 | 0.5° | 0.2° |
| N25 | C27 | C29 | C30 | 49.6° | 140.0° |
| C27 | N25 | C23 | H26 | 180.0° | 180.0° |
| C27 | N25 | C23 | O24 | 1.4° | 0.1° |
| C27 | N25 | C23 | C14 | 179.8° | 180.0° |
| N25 | C27 | C28 | H281 | 53.7° | 180.0° |
| N25 | C27 | C28 | H282 | 66.3° | 60.0° |
| N25 | C27 | C28 | H283 | 173.7° | 60.1° |
| C33 | C32 | C31 | H321 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 0.2° | 0.0° |
| C33 | C32 | C31 | H311 | 179.8° | 180.0° |
| C32 | C33 | C34 | H341 | 179.6° | 180.0° |
| C29 | C30 | C31 | C32 | 0.6° | 0.1° |
| C29 | C30 | C31 | H301 | 180.0° | 179.9° |
| C30 | C29 | C27 | H271 | 169.1° | 20.0° |
| C29 | C30 | C31 | H311 | 179.4° | 180.0° |
| C30 | C29 | C34 | H341 | 179.2° | 180.0° |
| C32 | C31 | C30 | H311 | 180.0° | 180.0° |
| C32 | C31 | C30 | H301 | 179.4° | 180.0° |
| C31 | C32 | C33 | H331 | 180.0° | 180.0° |
| N25 | C23 | O24 | C14 | 178.7° | 179.9° |
| N25 | C23 | C14 | C15 | 91.0° | 60.1° |
| N25 | C23 | C14 | N12 | 142.8° | 180.0° |
| N25 | C23 | C14 | H141 | 24.4° | 60.0° |
| C23 | N25 | C27 | H271 | 154.0° | 34.9° |
| C30 | C31 | C32 | H321 | 179.8° | 180.0° |
| O24 | C23 | C14 | C15 | 90.2° | 120.0° |
| O24 | C23 | C14 | N12 | 36.0° | 0.1° |
| O24 | C23 | C14 | H141 | 154.3° | 120.0° |
| O24 | C23 | N25 | H26 | 178.5° | 180.0° |
| C23 | C14 | C15 | N12 | 123.6° | 119.9° |
| C23 | C14 | C15 | H141 | 115.5° | 120.0° |
| C23 | C14 | C15 | C16 | 147.0° | 175.0° |
| C23 | C14 | N12 | H141 | 117.7° | 120.0° |
| C23 | C14 | N12 | C10 | 58.2° | 155.1° |
| C23 | C14 | N12 | H13 | 121.8° | 25.0° |
| C23 | C14 | C15 | H151 | 25.7° | 65.0° |
| C23 | C14 | C15 | H152 | 91.7° | 55.1° |
| C14 | C23 | N25 | H26 | 0.2° | 0.1° |
| C14 | C15 | C16 | H151 | 121.3° | 120.0° |
| C14 | C15 | C16 | H152 | 121.3° | 120.0° |
| C14 | C15 | C16 | C17 | 140.9° | 89.7° |
| C15 | C14 | N12 | H141 | 120.3° | 120.0° |
| C14 | C15 | C16 | C22 | 39.7° | 90.0° |
| C15 | C14 | N12 | C10 | 179.8° | 85.0° |
| C15 | C14 | N12 | H13 | 0.2° | 94.9° |
| C14 | C15 | H151 | H152 | 115.9° | 120.0° |
| C15 | C16 | C17 | C22 | 179.4° | 179.8° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C15 | C14 | N12 | 23.4° | 65.0° |
| C15 | C16 | C22 | C21 | 179.9° | 179.8° |
| C16 | C15 | C14 | H141 | 97.5° | 55.0° |
| C16 | C15 | H151 | H152 | 115.8° | 120.0° |
| C15 | C16 | C17 | H171 | 0.1° | 0.0° |
| C15 | C16 | C22 | H221 | 0.1° | 0.1° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C22 | C21 | 0.8° | 0.5° |
| C17 | C16 | C15 | H151 | 19.6° | 150.3° |
| C17 | C16 | C15 | H152 | 97.8° | 30.2° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C17 | C16 | C22 | H221 | 179.2° | 179.7° |
| C18 | C17 | C16 | C22 | 0.5° | 0.2° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C21 | 0.1° | 0.1° |
| C17 | C18 | C19 | F20 | 179.9° | 180.0° |
| C14 | N12 | C10 | H13 | 180.0° | 179.9° |
| C14 | N12 | C10 | C09 | 1.8° | 180.0° |
| C14 | N12 | C10 | O11 | 179.9° | 0.0° |
| N12 | C14 | C15 | H151 | 97.9° | 55.0° |
| N12 | C14 | C15 | H152 | 144.7° | 175.0° |
| C16 | C22 | C21 | H221 | 180.0° | 179.8° |
| C16 | C22 | C21 | C19 | 0.6° | 0.4° |
| C22 | C16 | C15 | H151 | 161.0° | 30.0° |
| C22 | C16 | C15 | H152 | 81.6° | 150.0° |
| C22 | C16 | C17 | H171 | 179.5° | 179.8° |
| C16 | C22 | C21 | H211 | 179.4° | 179.7° |
| C18 | C19 | C21 | C22 | 0.1° | 0.1° |
| C18 | C19 | C21 | F20 | 179.9° | 179.9° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C19 | C21 | H211 | 179.8° | 180.0° |
| N12 | C10 | C09 | O11 | 178.1° | 180.0° |
| N12 | C10 | C09 | C08 | 149.9° | 180.0° |
| C10 | N12 | C14 | H141 | 59.5° | 35.0° |
| N12 | C10 | C09 | H092 | 28.5° | 59.9° |
| N12 | C10 | C09 | H091 | 88.7° | 60.0° |
| C10 | C09 | C08 | H092 | 121.4° | 120.0° |
| C10 | C09 | C08 | H091 | 121.4° | 119.9° |
| C10 | C09 | C08 | C01 | 177.5° | 90.0° |
| C10 | C09 | C08 | C07 | 2.3° | 90.0° |
| C10 | C09 | H092 | H091 | 115.6° | 119.9° |
| C09 | C10 | N12 | H13 | 178.2° | 0.1° |
| C08 | C09 | C10 | O11 | 31.9° | 0.0° |
| C09 | C08 | C01 | C07 | 179.8° | 180.0° |
| C09 | C08 | C01 | C02 | 179.7° | 180.0° |
| C09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C09 | C08 | C01 | H011 | 0.4° | 0.3° |
| C09 | C08 | C07 | H071 | 0.3° | 0.1° |
| C08 | C09 | H092 | H091 | 115.6° | 120.0° |
| C22 | C21 | C19 | H211 | 180.0° | 179.9° |
| C22 | C21 | C19 | F20 | 179.8° | 179.8° |
| O11 | C10 | C09 | H092 | 153.3° | 120.1° |
| O11 | C10 | C09 | H091 | 89.5° | 120.0° |
| O11 | C10 | N12 | H13 | 0.1° | 179.9° |
| C21 | C19 | C18 | H181 | 179.9° | 180.0° |
| C19 | C21 | C22 | H221 | 179.4° | 179.7° |
| F20 | C19 | C18 | H181 | 0.1° | 0.1° |
| F20 | C19 | C21 | H211 | 0.2° | 0.1° |
| C08 | C01 | C02 | H011 | 180.0° | 179.7° |
| C08 | C01 | C02 | O03 | 179.9° | 179.9° |
| C08 | C01 | C02 | C05 | 0.2° | 0.0° |
| C01 | C08 | C07 | C06 | 0.1° | 0.0° |
| C01 | C08 | C07 | H071 | 179.9° | 179.9° |
| C01 | C08 | C09 | H092 | 61.1° | 30.0° |
| C01 | C08 | C09 | H091 | 56.1° | 150.1° |
| C02 | C01 | C08 | C07 | 0.1° | 0.0° |
| C01 | C02 | O03 | C05 | 179.9° | 179.9° |
| C01 | C02 | C05 | C06 | 0.2° | 0.0° |
| C01 | C02 | O03 | H04 | 180.0° | 90.0° |
| C01 | C02 | C05 | H051 | 179.8° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C08 | C01 | H011 | 179.8° | 179.7° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C09 | H092 | 119.1° | 150.0° |
| C07 | C08 | C09 | H091 | 123.6° | 29.9° |
| O03 | C02 | C05 | C06 | 179.9° | 179.9° |
| O03 | C02 | C01 | H011 | 0.1° | 0.2° |
| O03 | C02 | C05 | H051 | 0.1° | 0.1° |
| C02 | C05 | C06 | C07 | 0.2° | 0.0° |
| C02 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C02 | C01 | H011 | 179.8° | 179.7° |
| C05 | C02 | O03 | H04 | 0.1° | 89.9° |
| C02 | C05 | C06 | H061 | 179.9° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 179.9° |
| H141 | C14 | N12 | H13 | 120.5° | 145.0° |
| H141 | C14 | C15 | H151 | 141.2° | 175.0° |
| H141 | C14 | C15 | H152 | 23.8° | 65.0° |
| H051 | C05 | C06 | H061 | 0.1° | 0.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H211 | C21 | C22 | H221 | 0.6° | 0.1° |
| H26 | N25 | C27 | H271 | 26.1° | 145.0° |
| H271 | C27 | C28 | H281 | 65.1° | 60.1° |
| H271 | C27 | C28 | H282 | 174.9° | 59.9° |
| H271 | C27 | C28 | H283 | 55.0° | 180.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H301 | C30 | C31 | H311 | 0.6° | 0.1° |
| H311 | C31 | C32 | H321 | 0.2° | 0.0° |
| H321 | C32 | C33 | H331 | 0.0° | 0.0° |
| H331 | C33 | C34 | H341 | 0.4° | 0.2° |
