TR6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F30 | C20 | sing | 1.35Å | 1.33Å | |
O29 | C23 | doub | 1.22Å | 1.23Å | |
C21 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
N17 | C16 | sing | 1.47Å | 1.49Å | |
C20 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
F07 | C06 | sing | 1.35Å | 1.34Å | |
C16 | C18 | sing | 1.57Å | 1.49Å | |
C16 | C15 | sing | 1.53Å | 1.50Å | |
C23 | C22 | sing | 1.47Å | 1.40Å | |
C23 | C24 | sing | 1.47Å | 1.40Å | |
O28 | C26 | doub | 1.22Å | 1.24Å | |
C22 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
C19 | N13 | sing | 1.49Å | 1.45Å | |
C19 | C18 | sing | 1.54Å | 1.49Å | |
C12 | N13 | sing | 1.39Å | 1.44Å | |
C12 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
C26 | C24 | sing | 1.47Å | 1.49Å | |
C26 | O27 | sing | 1.35Å | 1.25Å | |
N13 | C14 | sing | 1.49Å | 1.45Å | |
C24 | C25 | doub | 1.38Å | 1.39Å | |
C18 | C15 | sing | 1.54Å | 1.50Å | |
C10 | N11 | sing | 1.33Å | 1.35Å | Aromatic |
C10 | N09 | sing | 1.38Å | 1.34Å | |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C06 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C25 | N09 | sing | 1.34Å | 1.33Å | |
N09 | C08 | sing | 1.40Å | 1.36Å | |
C14 | C15 | sing | 1.54Å | 1.50Å | |
C05 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C08 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
C03 | F04 | sing | 1.35Å | 1.30Å | |
C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
N17 | H171 | sing | 1.01Å | 1.00Å | |
N17 | H172 | sing | 1.01Å | 1.00Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
O27 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F30 | C20 | C21 | 121.8° | 120.3° |
F30 | C20 | C12 | 118.2° | 120.3° |
O29 | C23 | C22 | 119.6° | 121.4° |
O29 | C23 | C24 | 123.1° | 121.4° |
C20 | C21 | C22 | 118.9° | 118.2° |
C21 | C20 | C12 | 120.0° | 119.4° |
C20 | C21 | H211 | 120.5° | 120.9° |
C21 | C22 | C23 | 121.5° | 121.3° |
C21 | C22 | C10 | 118.7° | 119.8° |
C22 | C21 | H211 | 120.6° | 120.9° |
N17 | C16 | C18 | 116.0° | 117.5° |
N17 | C16 | C15 | 119.7° | 117.7° |
N17 | C16 | H161 | 116.4° | 115.5° |
C16 | N17 | H171 | 109.5° | 111.0° |
C16 | N17 | H172 | 109.4° | 111.0° |
C20 | C12 | N13 | 120.7° | 119.3° |
C20 | C12 | N11 | 120.4° | 121.4° |
F07 | C06 | C05 | 118.4° | 120.0° |
F07 | C06 | C08 | 121.1° | 120.0° |
C18 | C16 | C15 | 60.1° | 59.7° |
C16 | C18 | C19 | 117.0° | 118.2° |
C16 | C18 | C15 | 60.1° | 58.9° |
C18 | C16 | H161 | 116.4° | 117.5° |
C16 | C18 | H181 | 119.1° | 119.5° |
C16 | C15 | C18 | 59.8° | 61.5° |
C16 | C15 | C14 | 116.7° | 118.1° |
C16 | C15 | H151 | 119.2° | 119.6° |
C15 | C16 | H161 | 116.3° | 117.7° |
C22 | C23 | C24 | 117.3° | 117.2° |
C23 | C22 | C10 | 119.8° | 118.9° |
C23 | C24 | C26 | 121.8° | 120.6° |
C23 | C24 | C25 | 120.8° | 118.8° |
O28 | C26 | C24 | 118.9° | 120.0° |
O28 | C26 | O27 | 122.7° | 120.0° |
C22 | C10 | N11 | 120.5° | 119.7° |
C22 | C10 | N09 | 120.3° | 120.0° |
N13 | C19 | C18 | 104.6° | 104.6° |
C19 | N13 | C12 | 139.6° | 111.0° |
C19 | N13 | C14 | 113.7° | 104.2° |
N13 | C19 | H191 | 110.7° | 110.4° |
N13 | C19 | H192 | 110.7° | 110.4° |
C19 | C18 | C15 | 108.0° | 105.1° |
C19 | C18 | H181 | 119.1° | 118.2° |
C18 | C19 | H191 | 110.7° | 110.4° |
C18 | C19 | H192 | 110.7° | 110.4° |
N13 | C12 | N11 | 118.8° | 119.3° |
C12 | N13 | C14 | 106.1° | 111.0° |
C12 | N11 | C10 | 121.4° | 121.6° |
C24 | C26 | O27 | 118.4° | 120.0° |
C26 | C24 | C25 | 117.4° | 120.6° |
C26 | O27 | H2 | 109.5° | 117.0° |
N13 | C14 | C15 | 104.5° | 104.6° |
N13 | C14 | H141 | 110.7° | 110.5° |
N13 | C14 | H142 | 110.7° | 110.4° |
C24 | C25 | N09 | 119.7° | 122.2° |
C24 | C25 | H251 | 120.2° | 118.9° |
C18 | C15 | C14 | 108.1° | 105.0° |
C18 | C15 | H151 | 119.2° | 121.8° |
C15 | C18 | H181 | 119.0° | 122.1° |
N11 | C10 | N09 | 119.2° | 120.3° |
C10 | N09 | C25 | 122.1° | 122.9° |
C10 | N09 | C08 | 115.7° | 118.6° |
C05 | C06 | C08 | 120.6° | 119.9° |
C06 | C05 | C03 | 120.3° | 120.0° |
C06 | C05 | H051 | 119.9° | 120.0° |
C06 | C08 | N09 | 121.5° | 120.1° |
C06 | C08 | C01 | 118.7° | 119.9° |
C25 | N09 | C08 | 122.2° | 118.6° |
N09 | C25 | H251 | 120.1° | 118.9° |
N09 | C08 | C01 | 119.7° | 120.1° |
C15 | C14 | H141 | 110.7° | 110.4° |
C15 | C14 | H142 | 110.7° | 110.3° |
C14 | C15 | H151 | 119.2° | 117.6° |
C05 | C03 | F04 | 119.1° | 119.9° |
C05 | C03 | C02 | 119.5° | 120.1° |
C03 | C05 | H051 | 119.9° | 120.0° |
C08 | C01 | C02 | 120.6° | 120.0° |
C08 | C01 | H011 | 119.7° | 120.0° |
F04 | C03 | C02 | 121.4° | 120.0° |
C03 | C02 | C01 | 120.2° | 120.1° |
C03 | C02 | H021 | 119.9° | 119.9° |
C02 | C01 | H011 | 119.7° | 120.0° |
C01 | C02 | H021 | 119.9° | 120.0° |
H141 | C14 | H142 | 109.5° | 110.5° |
H171 | N17 | H172 | 109.5° | 111.0° |
H191 | C19 | H192 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F30 | C20 | C21 | C12 | 179.3° | 180.0° |
F30 | C20 | C21 | C22 | 179.9° | 180.0° |
F30 | C20 | C12 | N13 | 1.3° | 0.0° |
F30 | C20 | C12 | N11 | 179.5° | 180.0° |
F30 | C20 | C21 | H211 | 0.1° | 0.0° |
O29 | C23 | C22 | C21 | 0.1° | 0.1° |
O29 | C23 | C22 | C24 | 179.6° | 179.9° |
O29 | C23 | C22 | C10 | 179.7° | 179.9° |
O29 | C23 | C24 | C26 | 0.3° | 0.0° |
O29 | C23 | C24 | C25 | 179.7° | 179.8° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 179.9° | 180.0° |
C20 | C21 | C22 | C10 | 0.3° | 0.0° |
C21 | C20 | C12 | N13 | 179.4° | 179.9° |
C21 | C20 | C12 | N11 | 1.2° | 0.1° |
C22 | C21 | C20 | C12 | 0.8° | 0.0° |
C21 | C22 | C23 | C10 | 179.8° | 180.0° |
C21 | C22 | C23 | C24 | 179.8° | 180.0° |
C21 | C22 | C10 | N11 | 0.1° | 0.0° |
C21 | C22 | C10 | N09 | 179.9° | 180.0° |
N17 | C16 | C18 | C15 | 110.7° | 107.6° |
N17 | C16 | C18 | H161 | 142.7° | 144.7° |
N17 | C16 | C15 | H161 | 148.5° | 145.5° |
N17 | C16 | C18 | C19 | 153.1° | 161.2° |
N17 | C16 | C15 | C14 | 159.0° | 160.3° |
N17 | C16 | C15 | H151 | 4.0° | 5.1° |
C16 | N17 | H171 | H172 | 120.0° | 124.0° |
N17 | C16 | C18 | H181 | 2.0° | 4.1° |
C20 | C12 | N13 | C19 | 6.5° | 64.6° |
C20 | C12 | N13 | N11 | 178.3° | 180.0° |
C20 | C12 | N13 | C14 | 175.7° | 180.0° |
C20 | C12 | N11 | C10 | 1.0° | 0.0° |
C12 | C20 | C21 | H211 | 179.2° | 180.0° |
F07 | C06 | C05 | C08 | 179.8° | 179.7° |
F07 | C06 | C08 | N09 | 0.1° | 0.3° |
F07 | C06 | C05 | C03 | 179.9° | 179.9° |
F07 | C06 | C08 | C01 | 179.5° | 179.8° |
F07 | C06 | C05 | H051 | 0.1° | 0.0° |
C18 | C16 | C15 | H161 | 106.7° | 107.2° |
C16 | C18 | C19 | N13 | 58.4° | 38.5° |
C16 | C18 | C19 | C15 | 65.0° | 62.4° |
C16 | C18 | C19 | H181 | 155.1° | 157.4° |
C16 | C18 | C15 | H181 | 108.8° | 107.5° |
C16 | C18 | C15 | C14 | 110.9° | 114.2° |
C18 | C16 | C15 | H151 | 108.8° | 112.4° |
C18 | C16 | N17 | H171 | 180.0° | 180.0° |
C18 | C16 | N17 | H172 | 60.0° | 56.1° |
C16 | C18 | C19 | H191 | 60.8° | 80.2° |
C16 | C18 | C19 | H192 | 177.7° | 157.4° |
C16 | C15 | C14 | N13 | 58.6° | 41.4° |
C16 | C15 | C14 | H151 | 155.0° | 155.6° |
C16 | C15 | C14 | H141 | 177.9° | 160.3° |
C16 | C15 | C14 | H142 | 60.6° | 77.3° |
C15 | C16 | N17 | H171 | 111.2° | 111.7° |
C15 | C16 | N17 | H172 | 128.8° | 124.4° |
C22 | C23 | C24 | C26 | 179.9° | 180.0° |
C22 | C23 | C24 | C25 | 0.1° | 0.3° |
C23 | C22 | C10 | N11 | 179.9° | 180.0° |
C23 | C22 | C10 | N09 | 0.3° | 0.0° |
C23 | C22 | C21 | H211 | 0.1° | 0.0° |
C23 | C24 | C26 | O28 | 6.4° | 180.0° |
C24 | C23 | C22 | C10 | 0.0° | 0.0° |
C23 | C24 | C26 | C25 | 180.0° | 179.8° |
C23 | C24 | C26 | O27 | 173.2° | 0.0° |
C23 | C24 | C25 | N09 | 0.1° | 0.5° |
C23 | C24 | C25 | H251 | 179.8° | 180.0° |
O28 | C26 | C24 | O27 | 179.5° | 180.0° |
O28 | C26 | C24 | C25 | 173.7° | 0.3° |
O28 | C26 | O27 | H2 | 0.0° | 0.0° |
C22 | C10 | N11 | C12 | 0.5° | 0.0° |
C22 | C10 | N11 | N09 | 179.8° | 179.9° |
C22 | C10 | N09 | C25 | 0.5° | 0.2° |
C22 | C10 | N09 | C08 | 179.8° | 180.0° |
C10 | C22 | C21 | H211 | 179.7° | 180.0° |
N13 | C19 | C18 | H191 | 119.2° | 118.7° |
N13 | C19 | C18 | H192 | 119.3° | 118.8° |
C19 | N13 | C12 | C14 | 169.2° | 115.4° |
C19 | N13 | C12 | N11 | 175.2° | 115.4° |
N13 | C19 | C18 | C15 | 6.6° | 23.9° |
C19 | N13 | C14 | C15 | 10.9° | 39.5° |
C19 | N13 | C14 | H141 | 108.3° | 79.3° |
C19 | N13 | C14 | H142 | 130.1° | 158.2° |
N13 | C19 | C18 | H181 | 146.5° | 164.1° |
N13 | C19 | H191 | H192 | 122.3° | 122.4° |
C18 | C19 | N13 | C12 | 179.8° | 159.0° |
C18 | C19 | N13 | C14 | 11.2° | 39.5° |
C19 | C18 | C15 | H181 | 139.9° | 138.3° |
C19 | C18 | C15 | C14 | 0.4° | 0.0° |
C19 | C18 | C15 | H151 | 139.9° | 136.9° |
C19 | C18 | C16 | H161 | 10.4° | 16.5° |
C18 | C19 | H191 | H192 | 122.2° | 122.4° |
N13 | C12 | N11 | C10 | 179.3° | 180.0° |
C12 | N13 | C14 | C15 | 176.7° | 159.1° |
C12 | N13 | C14 | H141 | 64.1° | 40.2° |
C12 | N13 | C14 | H142 | 57.5° | 82.2° |
C12 | N13 | C19 | H191 | 61.0° | 82.2° |
C12 | N13 | C19 | H192 | 60.6° | 40.2° |
N11 | C12 | N13 | C14 | 6.0° | 0.0° |
C12 | N11 | C10 | N09 | 179.7° | 179.9° |
C26 | C24 | C25 | N09 | 179.8° | 179.7° |
C26 | C24 | C25 | H251 | 0.2° | 0.2° |
C24 | C26 | O27 | H2 | 179.5° | 180.0° |
O27 | C26 | C24 | C25 | 6.8° | 179.7° |
N13 | C14 | C15 | C18 | 6.0° | 23.9° |
N13 | C14 | C15 | H141 | 119.2° | 118.8° |
N13 | C14 | C15 | H142 | 119.2° | 118.8° |
N13 | C14 | H141 | H142 | 122.4° | 122.5° |
N13 | C14 | C15 | H151 | 146.4° | 163.0° |
C14 | N13 | C19 | H191 | 130.4° | 158.3° |
C14 | N13 | C19 | H192 | 108.1° | 79.3° |
C24 | C25 | N09 | C10 | 0.4° | 0.5° |
C24 | C25 | N09 | H251 | 180.0° | 179.5° |
C24 | C25 | N09 | C08 | 179.7° | 179.7° |
C18 | C15 | C14 | H151 | 140.4° | 139.1° |
C18 | C15 | C14 | H141 | 113.2° | 94.9° |
C18 | C15 | C14 | H142 | 125.2° | 142.7° |
C15 | C18 | C19 | H191 | 125.9° | 142.6° |
C15 | C18 | C19 | H192 | 112.6° | 95.0° |
N11 | C10 | N09 | C25 | 179.7° | 179.7° |
N11 | C10 | N09 | C08 | 0.4° | 0.1° |
C10 | N09 | C08 | C06 | 115.8° | 90.0° |
C10 | N09 | C25 | C08 | 179.2° | 179.8° |
C10 | N09 | C08 | C01 | 63.8° | 89.4° |
C10 | N09 | C25 | H251 | 179.5° | 180.0° |
C05 | C06 | C08 | N09 | 179.7° | 180.0° |
C06 | C05 | C03 | H051 | 180.0° | 180.0° |
C05 | C06 | C08 | C01 | 0.7° | 0.5° |
C06 | C05 | C03 | F04 | 179.7° | 180.0° |
C06 | C05 | C03 | C02 | 0.5° | 0.1° |
C06 | C08 | N09 | C25 | 64.9° | 89.8° |
C06 | C08 | N09 | C01 | 179.6° | 179.4° |
C08 | C06 | C05 | C03 | 0.1° | 0.2° |
C06 | C08 | C01 | C02 | 0.8° | 0.5° |
C06 | C08 | C01 | H011 | 179.2° | 179.7° |
C08 | C06 | C05 | H051 | 179.9° | 179.7° |
C25 | N09 | C08 | C01 | 115.5° | 90.8° |
N09 | C08 | C01 | C02 | 179.7° | 180.0° |
N09 | C08 | C01 | H011 | 0.3° | 0.3° |
C08 | N09 | C25 | H251 | 0.3° | 0.2° |
C15 | C14 | H141 | H142 | 122.3° | 122.3° |
C14 | C15 | C16 | H161 | 10.5° | 14.7° |
C14 | C15 | C18 | H181 | 140.3° | 138.3° |
C05 | C03 | F04 | C02 | 179.8° | 180.0° |
C05 | C03 | C02 | C01 | 0.4° | 0.1° |
C05 | C03 | C02 | H021 | 179.5° | 180.0° |
C08 | C01 | C02 | C03 | 0.2° | 0.2° |
C08 | C01 | C02 | H011 | 180.0° | 179.8° |
C08 | C01 | C02 | H021 | 179.8° | 179.7° |
F04 | C03 | C02 | C01 | 179.8° | 180.0° |
F04 | C03 | C02 | H021 | 0.3° | 0.0° |
F04 | C03 | C05 | H051 | 0.3° | 0.0° |
C03 | C02 | C01 | H021 | 180.0° | 179.9° |
C03 | C02 | C01 | H011 | 179.8° | 180.0° |
C02 | C03 | C05 | H051 | 179.5° | 180.0° |
H011 | C01 | C02 | H021 | 0.2° | 0.1° |
H141 | C14 | C15 | H151 | 27.2° | 44.1° |
H142 | C14 | C15 | H151 | 94.4° | 78.3° |
H151 | C15 | C16 | H161 | 144.5° | 140.4° |
H151 | C15 | C18 | H181 | 0.1° | 1.4° |
H161 | C16 | N17 | H171 | 37.3° | 34.6° |
H161 | C16 | N17 | H172 | 82.7° | 89.3° |
H161 | C16 | C18 | H181 | 144.7° | 140.6° |
H181 | C18 | C19 | H191 | 94.3° | 77.2° |
H181 | C18 | C19 | H192 | 27.2° | 45.3° |