6JR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N12 | C22 | sing | 1.35Å | 1.43Å | |
N12 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
N12 | C23 | sing | 1.36Å | 1.38Å | Aromatic |
C15 | O02 | sing | 1.43Å | 1.27Å | |
C15 | C18 | sing | 1.52Å | 1.50Å | |
C20 | N09 | sing | 1.37Å | 1.37Å | Aromatic |
C20 | N10 | doub | 1.30Å | 1.35Å | Aromatic |
C21 | C22 | sing | 1.46Å | 1.53Å | |
C21 | N10 | sing | 1.36Å | 1.37Å | Aromatic |
C21 | C19 | doub | 1.39Å | 1.34Å | Aromatic |
C22 | O08 | doub | 1.22Å | 1.22Å | |
C24 | C25 | doub | 1.36Å | 1.38Å | Aromatic |
C26 | C28 | doub | 1.39Å | 1.45Å | Aromatic |
C26 | C25 | sing | 1.48Å | 1.54Å | |
C26 | C27 | sing | 1.39Å | 1.53Å | Aromatic |
C28 | C30 | sing | 1.38Å | 1.50Å | Aromatic |
P01 | O03 | sing | 1.63Å | 1.69Å | |
P01 | O04 | sing | 1.62Å | 1.69Å | |
P01 | O06 | sing | 1.61Å | 1.48Å | |
P01 | O07 | doub | 1.48Å | 1.53Å | |
O02 | C17 | sing | 1.45Å | 1.61Å | |
O03 | C14 | sing | 1.43Å | 1.47Å | |
O04 | C18 | sing | 1.45Å | 1.54Å | |
O05 | C16 | sing | 1.43Å | 1.46Å | |
N09 | C17 | sing | 1.46Å | 1.23Å | |
N09 | C19 | sing | 1.36Å | 1.33Å | Aromatic |
N11 | C19 | sing | 1.37Å | 1.44Å | |
N11 | C23 | sing | 1.38Å | 1.44Å | |
N13 | C23 | doub | 1.32Å | 1.37Å | Aromatic |
N13 | C25 | sing | 1.35Å | 1.38Å | Aromatic |
C14 | C16 | sing | 1.53Å | 1.30Å | |
C16 | C17 | sing | 1.55Å | 1.65Å | |
C27 | C29 | doub | 1.38Å | 1.50Å | Aromatic |
C29 | C31 | sing | 1.38Å | 1.48Å | Aromatic |
C30 | C31 | doub | 1.38Å | 1.52Å | Aromatic |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
O05 | H051 | sing | 0.97Å | 0.95Å | |
O06 | H061 | sing | 0.97Å | 0.95Å | |
N11 | H3 | sing | 0.97Å | 1.00Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C15 | C14 | sing | 1.55Å | 1.74Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | N12 | C24 | 132.3° | 131.5° |
C22 | N12 | C23 | 121.2° | 121.0° |
N12 | C22 | C21 | 118.7° | 119.1° |
N12 | C22 | O08 | 119.2° | 120.4° |
C24 | N12 | C23 | 106.5° | 107.5° |
N12 | C24 | C25 | 107.1° | 106.8° |
N12 | C24 | H241 | 126.5° | 126.6° |
N12 | C23 | N11 | 119.5° | 121.0° |
N12 | C23 | N13 | 111.1° | 108.4° |
O02 | C15 | C18 | 117.6° | 116.6° |
C15 | O02 | C17 | 104.7° | 105.4° |
O02 | C15 | H151 | 110.0° | 109.5° |
O02 | C15 | C14 | 106.8° | 103.0° |
C15 | C18 | O04 | 108.4° | 106.7° |
C18 | C15 | H151 | 106.8° | 109.6° |
C15 | C18 | H181 | 109.8° | 110.0° |
C15 | C18 | H182 | 109.7° | 110.0° |
C18 | C15 | C14 | 110.3° | 109.1° |
N09 | C20 | N10 | 109.2° | 109.5° |
C20 | N09 | C17 | 128.4° | 126.1° |
C20 | N09 | C19 | 106.2° | 107.6° |
N09 | C20 | H201 | 125.4° | 125.2° |
C20 | N10 | C21 | 106.8° | 109.2° |
N10 | C20 | H201 | 125.4° | 125.3° |
C22 | C21 | N10 | 134.9° | 133.9° |
C22 | C21 | C19 | 118.0° | 118.8° |
C21 | C22 | O08 | 122.1° | 120.5° |
N10 | C21 | C19 | 107.1° | 107.3° |
C21 | C19 | N09 | 110.6° | 106.4° |
C21 | C19 | N11 | 122.1° | 119.5° |
C24 | C25 | C26 | 127.1° | 126.0° |
C24 | C25 | N13 | 110.6° | 108.1° |
C25 | C24 | H241 | 126.4° | 126.6° |
C28 | C26 | C25 | 117.2° | 120.1° |
C28 | C26 | C27 | 121.8° | 119.7° |
C26 | C28 | C30 | 119.8° | 119.9° |
C26 | C28 | H281 | 120.1° | 120.1° |
C25 | C26 | C27 | 121.0° | 120.1° |
C26 | C25 | N13 | 122.3° | 126.0° |
C26 | C27 | C29 | 118.2° | 119.9° |
C26 | C27 | H271 | 120.9° | 120.1° |
C28 | C30 | C31 | 119.3° | 120.1° |
C30 | C28 | H281 | 120.1° | 120.0° |
C28 | C30 | H301 | 120.3° | 119.9° |
O03 | P01 | O04 | 106.8° | 106.9° |
O03 | P01 | O06 | 112.4° | 110.0° |
O03 | P01 | O07 | 109.3° | 110.0° |
P01 | O03 | C14 | 111.0° | 116.6° |
O04 | P01 | O06 | 109.5° | 110.0° |
O04 | P01 | O07 | 105.1° | 109.9° |
P01 | O04 | C18 | 114.1° | 120.2° |
O06 | P01 | O07 | 113.2° | 110.0° |
P01 | O06 | H061 | 109.5° | 114.0° |
O02 | C17 | N09 | 114.0° | 109.9° |
O02 | C17 | C16 | 103.0° | 107.2° |
O02 | C17 | H171 | 106.2° | 109.9° |
O03 | C14 | C16 | 121.6° | 114.6° |
O03 | C14 | H141 | 105.2° | 111.1° |
O03 | C14 | C15 | 115.0° | 106.2° |
O04 | C18 | H181 | 109.8° | 110.0° |
O04 | C18 | H182 | 109.8° | 109.9° |
O05 | C16 | C14 | 112.0° | 110.7° |
O05 | C16 | C17 | 103.5° | 110.7° |
C16 | O05 | H051 | 109.5° | 114.0° |
O05 | C16 | H161 | 110.9° | 110.6° |
C17 | N09 | C19 | 125.5° | 126.3° |
N09 | C17 | C16 | 115.5° | 109.9° |
N09 | C17 | H171 | 111.5° | 109.9° |
N09 | C19 | N11 | 127.2° | 134.0° |
C19 | N11 | C23 | 120.4° | 120.7° |
C19 | N11 | H3 | 119.8° | 119.7° |
N11 | C23 | N13 | 129.4° | 130.6° |
C23 | N11 | H3 | 119.8° | 119.7° |
C23 | N13 | C25 | 104.7° | 109.3° |
C14 | C16 | C17 | 107.9° | 103.3° |
C16 | C14 | H141 | 107.2° | 111.9° |
C14 | C16 | H161 | 113.5° | 110.7° |
C16 | C14 | C15 | 103.3° | 101.0° |
C17 | C16 | H161 | 108.4° | 110.8° |
C16 | C17 | H171 | 105.8° | 110.0° |
C27 | C29 | C31 | 120.5° | 120.1° |
C29 | C27 | H271 | 120.9° | 120.0° |
C27 | C29 | H291 | 119.7° | 119.9° |
C29 | C31 | C30 | 120.5° | 120.3° |
C31 | C29 | H291 | 119.7° | 119.9° |
C29 | C31 | H311 | 119.8° | 119.9° |
C31 | C30 | H301 | 120.4° | 120.0° |
C30 | C31 | H311 | 119.8° | 119.9° |
H151 | C15 | C14 | 104.5° | 108.8° |
H141 | C14 | C15 | 102.8° | 111.4° |
H181 | C18 | H182 | 109.4° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | N12 | C24 | C23 | 179.6° | 179.6° |
N12 | C22 | C21 | O08 | 179.6° | 179.9° |
N12 | C22 | C21 | N10 | 179.3° | 179.9° |
N12 | C22 | C21 | C19 | 0.3° | 0.0° |
C22 | N12 | C24 | C25 | 179.8° | 179.9° |
C22 | N12 | C23 | N11 | 0.6° | 0.1° |
C22 | N12 | C23 | N13 | 179.5° | 180.0° |
C22 | N12 | C24 | H241 | 0.2° | 0.2° |
C24 | N12 | C22 | C21 | 179.7° | 179.9° |
C24 | N12 | C22 | O08 | 0.7° | 0.0° |
N12 | C24 | C25 | H241 | 180.0° | 179.9° |
N12 | C24 | C25 | C26 | 179.9° | 180.0° |
C24 | N12 | C23 | N11 | 179.8° | 179.8° |
C24 | N12 | C23 | N13 | 0.1° | 0.3° |
N12 | C24 | C25 | N13 | 0.4° | 0.2° |
C23 | N12 | C22 | C21 | 0.1° | 0.3° |
C23 | N12 | C22 | O08 | 179.8° | 179.7° |
C23 | N12 | C24 | C25 | 0.2° | 0.3° |
N12 | C23 | N11 | C19 | 1.2° | 0.4° |
N12 | C23 | N11 | N13 | 179.9° | 179.9° |
N12 | C23 | N13 | C25 | 0.4° | 0.2° |
C23 | N12 | C24 | H241 | 179.8° | 179.8° |
N12 | C23 | N11 | H3 | 178.9° | 179.7° |
O02 | C15 | C18 | H151 | 124.2° | 125.0° |
O02 | C15 | C18 | C14 | 122.9° | 116.0° |
O02 | C15 | C14 | O03 | 174.2° | 162.9° |
O02 | C15 | C18 | O04 | 179.4° | 176.8° |
C15 | O02 | C17 | N09 | 149.0° | 146.1° |
O02 | C15 | C14 | C16 | 39.5° | 43.0° |
C15 | O02 | C17 | C16 | 23.1° | 26.7° |
O02 | C15 | H151 | C14 | 114.4° | 111.8° |
O02 | C15 | C14 | H141 | 72.0° | 75.9° |
C15 | O02 | C17 | H171 | 87.8° | 92.8° |
O02 | C15 | C18 | H181 | 60.7° | 63.9° |
O02 | C15 | C18 | H182 | 59.5° | 57.6° |
C15 | C18 | O04 | P01 | 63.2° | 49.7° |
C18 | C15 | O02 | C17 | 159.8° | 163.0° |
C18 | C15 | C14 | O03 | 56.8° | 72.6° |
C15 | C18 | O04 | H181 | 119.9° | 119.4° |
C15 | C18 | O04 | H182 | 119.8° | 119.3° |
C18 | C15 | C14 | C16 | 168.5° | 167.5° |
C18 | C15 | H151 | C14 | 116.9° | 119.1° |
C18 | C15 | C14 | H141 | 57.0° | 48.5° |
C15 | C18 | H181 | H182 | 120.5° | 121.4° |
N09 | C20 | N10 | H201 | 180.0° | 180.0° |
N09 | C20 | N10 | C21 | 0.6° | 0.0° |
C20 | N09 | C19 | C21 | 0.5° | 0.0° |
C20 | N09 | C17 | O02 | 113.2° | 23.5° |
C20 | N09 | C17 | C19 | 179.7° | 179.9° |
C20 | N09 | C19 | N11 | 179.1° | 179.4° |
C20 | N09 | C17 | C16 | 127.9° | 94.2° |
C20 | N09 | C17 | H171 | 7.0° | 144.6° |
C20 | N10 | C21 | C22 | 179.9° | 179.9° |
C20 | N10 | C21 | C19 | 0.3° | 0.0° |
N10 | C20 | N09 | C17 | 179.1° | 179.9° |
N10 | C20 | N09 | C19 | 0.6° | 0.0° |
C22 | C21 | N10 | C19 | 179.6° | 179.9° |
C22 | C21 | C19 | N09 | 179.6° | 180.0° |
C22 | C21 | C19 | N11 | 0.9° | 0.5° |
N10 | C21 | C22 | O08 | 0.3° | 0.1° |
N10 | C21 | C19 | N09 | 0.1° | 0.0° |
N10 | C21 | C19 | N11 | 178.8° | 179.5° |
C21 | N10 | C20 | H201 | 179.4° | 180.0° |
C19 | C21 | C22 | O08 | 179.9° | 180.0° |
C21 | C19 | N09 | C17 | 179.3° | 180.0° |
C21 | C19 | N09 | N11 | 178.6° | 179.4° |
C21 | C19 | N11 | C23 | 1.3° | 0.7° |
C21 | C19 | N11 | H3 | 178.7° | 180.0° |
C24 | C25 | C26 | C28 | 164.0° | 180.0° |
C24 | C25 | C26 | N13 | 179.5° | 179.7° |
C24 | C25 | C26 | C27 | 16.0° | 0.2° |
C24 | C25 | N13 | C23 | 0.5° | 0.0° |
C28 | C26 | C25 | C27 | 180.0° | 179.8° |
C26 | C28 | C30 | H281 | 180.0° | 179.9° |
C28 | C26 | C25 | N13 | 16.6° | 0.3° |
C28 | C26 | C27 | C29 | 0.3° | 0.0° |
C26 | C28 | C30 | C31 | 0.1° | 0.4° |
C28 | C26 | C27 | H271 | 179.7° | 180.0° |
C26 | C28 | C30 | H301 | 179.9° | 180.0° |
C25 | C26 | C28 | C30 | 179.7° | 180.0° |
C26 | C25 | N13 | C23 | 180.0° | 179.8° |
C25 | C26 | C27 | C29 | 179.8° | 179.7° |
C26 | C25 | C24 | H241 | 0.0° | 0.1° |
C25 | C26 | C28 | H281 | 0.3° | 0.0° |
C25 | C26 | C27 | H271 | 0.3° | 0.2° |
C27 | C26 | C28 | C30 | 0.4° | 0.2° |
C27 | C26 | C25 | N13 | 163.5° | 179.5° |
C26 | C27 | C29 | H271 | 180.0° | 180.0° |
C26 | C27 | C29 | C31 | 0.1° | 0.0° |
C27 | C26 | C28 | H281 | 179.6° | 179.8° |
C26 | C27 | C29 | H291 | 179.9° | 180.0° |
C28 | C30 | C31 | C29 | 0.2° | 0.4° |
C28 | C30 | C31 | H301 | 180.0° | 179.6° |
C28 | C30 | C31 | H311 | 179.7° | 179.8° |
O03 | P01 | O04 | O06 | 122.0° | 119.4° |
O03 | P01 | O04 | O07 | 116.1° | 119.4° |
O03 | P01 | O06 | O07 | 124.6° | 121.3° |
O03 | P01 | O04 | C18 | 56.8° | 34.1° |
P01 | O03 | C14 | C16 | 177.3° | 168.0° |
O03 | P01 | O06 | H061 | 124.6° | 180.0° |
P01 | O03 | C14 | H141 | 60.8° | 63.9° |
P01 | O03 | C14 | C15 | 51.6° | 57.4° |
O04 | P01 | O06 | O07 | 116.9° | 121.2° |
O04 | P01 | O03 | C14 | 50.3° | 38.1° |
O04 | P01 | O06 | H061 | 116.9° | 62.6° |
P01 | O04 | C18 | H181 | 56.7° | 69.6° |
P01 | O04 | C18 | H182 | 177.0° | 169.0° |
O06 | P01 | O03 | C14 | 69.8° | 81.3° |
O06 | P01 | O04 | C18 | 65.2° | 85.3° |
O07 | P01 | O03 | C14 | 163.5° | 157.4° |
O07 | P01 | O04 | C18 | 172.9° | 153.4° |
O07 | P01 | O06 | H061 | 0.0° | 58.7° |
O02 | C17 | C16 | O05 | 115.5° | 117.2° |
O02 | C17 | N09 | C16 | 118.9° | 117.7° |
O02 | C17 | N09 | H171 | 120.2° | 121.1° |
O02 | C17 | N09 | C19 | 67.1° | 156.4° |
O02 | C17 | C16 | C14 | 3.4° | 1.2° |
O02 | C17 | C16 | H171 | 111.3° | 119.4° |
C17 | O02 | C15 | H151 | 77.6° | 72.0° |
O02 | C17 | C16 | H161 | 126.7° | 119.7° |
C17 | O02 | C15 | C14 | 35.2° | 43.6° |
O03 | C14 | C16 | O05 | 38.6° | 21.0° |
O03 | C14 | C16 | H141 | 120.9° | 127.7° |
O03 | C14 | C16 | C15 | 130.9° | 113.6° |
O03 | C14 | C16 | C17 | 151.9° | 139.4° |
O03 | C14 | C15 | H151 | 57.6° | 46.8° |
O03 | C14 | H141 | C15 | 120.7° | 118.2° |
O03 | C14 | C16 | H161 | 87.9° | 102.0° |
O04 | C18 | C15 | H151 | 55.2° | 51.8° |
O04 | C18 | H181 | H182 | 120.5° | 121.3° |
O04 | C18 | C15 | C14 | 57.7° | 67.2° |
O05 | C16 | C17 | N09 | 119.7° | 123.4° |
O05 | C16 | C14 | C17 | 113.3° | 118.4° |
O05 | C16 | C14 | H161 | 126.5° | 123.0° |
O05 | C16 | C17 | H161 | 117.8° | 123.1° |
O05 | C16 | C14 | H141 | 159.5° | 148.7° |
O05 | C16 | C17 | H171 | 4.2° | 2.2° |
O05 | C16 | C14 | C15 | 92.3° | 92.7° |
C17 | N09 | C19 | N11 | 0.6° | 0.6° |
N09 | C17 | C16 | C14 | 121.5° | 118.2° |
N09 | C17 | C16 | H171 | 123.9° | 121.1° |
C17 | N09 | C20 | H201 | 1.0° | 0.1° |
N09 | C17 | C16 | H161 | 1.9° | 0.3° |
N09 | C19 | N11 | C23 | 179.8° | 179.9° |
C19 | N09 | C17 | C16 | 51.8° | 85.9° |
C19 | N09 | C20 | H201 | 179.3° | 180.0° |
N09 | C19 | N11 | H3 | 0.2° | 0.6° |
C19 | N09 | C17 | H171 | 172.6° | 35.3° |
C19 | N11 | C23 | H3 | 180.0° | 179.3° |
C19 | N11 | C23 | N13 | 179.0° | 179.5° |
N11 | C23 | N13 | C25 | 179.5° | 179.9° |
N13 | C23 | N11 | H3 | 1.0° | 0.2° |
N13 | C25 | C24 | H241 | 179.6° | 179.9° |
C14 | C16 | C17 | H161 | 123.3° | 118.5° |
C16 | C14 | C15 | H151 | 77.1° | 73.1° |
C14 | C16 | O05 | H051 | 180.0° | 180.0° |
C16 | C14 | H141 | C15 | 108.5° | 112.2° |
C14 | C16 | C17 | H171 | 114.7° | 120.7° |
C17 | C16 | O05 | H051 | 64.0° | 66.1° |
C17 | C16 | C14 | H141 | 87.1° | 92.9° |
C17 | C16 | C14 | C15 | 21.0° | 25.8° |
C27 | C29 | C31 | H291 | 180.0° | 180.0° |
C27 | C29 | C31 | C30 | 0.3° | 0.2° |
C27 | C29 | C31 | H311 | 179.6° | 180.0° |
C29 | C31 | C30 | H311 | 180.0° | 179.8° |
C31 | C29 | C27 | H271 | 179.9° | 180.0° |
C29 | C31 | C30 | H301 | 179.8° | 180.0° |
C31 | C30 | C28 | H281 | 179.9° | 179.5° |
C30 | C31 | C29 | H291 | 179.6° | 179.8° |
H151 | C15 | C14 | H141 | 171.4° | 168.0° |
H151 | C15 | C18 | H181 | 175.1° | 171.1° |
H151 | C15 | C18 | H182 | 64.6° | 67.4° |
H281 | C28 | C30 | H301 | 0.1° | 0.0° |
H051 | O05 | C16 | H161 | 52.1° | 57.0° |
H141 | C14 | C16 | H161 | 33.0° | 25.7° |
H161 | C16 | C17 | H171 | 122.0° | 120.8° |
H161 | C16 | C14 | C15 | 141.2° | 144.3° |
H181 | C18 | C15 | C14 | 62.1° | 52.2° |
H182 | C18 | C15 | C14 | 177.6° | 173.6° |
H271 | C27 | C29 | H291 | 0.1° | 0.0° |
H291 | C29 | C31 | H311 | 0.4° | 0.0° |
H301 | C30 | C31 | H311 | 0.2° | 0.2° |