IJ9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C01 | trip | 1.17Å | 1.25Å | |
C03 | C02 | sing | 1.47Å | 1.53Å | |
N04 | C03 | sing | 1.47Å | 1.48Å | |
C05 | N04 | sing | 1.47Å | 1.54Å | |
C06 | N04 | sing | 1.47Å | 1.50Å | |
C07 | C06 | sing | 1.51Å | 1.52Å | |
N08 | C07 | doub | 1.29Å | 1.31Å | Aromatic |
C09 | N08 | sing | 1.32Å | 1.33Å | Aromatic |
O11 | C10 | sing | 1.43Å | 1.37Å | |
C12 | C10 | sing | 1.54Å | 1.31Å | |
N13 | C12 | sing | 1.49Å | 1.61Å | |
C14 | N13 | sing | 1.49Å | 1.50Å | |
N16 | C15 | doub | 1.31Å | 1.35Å | Aromatic |
C17 | N16 | sing | 1.35Å | 1.32Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
BR22 | C21 | sing | 1.89Å | 1.94Å | |
C23 | C21 | sing | 1.38Å | 1.45Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
C18 | C17 | sing | 1.48Å | 1.35Å | |
N25 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
O26 | N25 | sing | 1.21Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.54Å | |
C27 | C14 | sing | 1.54Å | 1.35Å | |
C10 | C09 | sing | 1.51Å | 1.59Å | |
C28 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
S29 | C28 | sing | 1.76Å | 1.72Å | Aromatic |
C07 | S29 | sing | 1.71Å | 1.73Å | Aromatic |
C10 | C27 | sing | 1.54Å | 1.63Å | |
C15 | O26 | sing | 1.34Å | 1.32Å | Aromatic |
C18 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
N13 | H1 | sing | 1.01Å | 1.00Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.05Å | 1.06Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C05 | H053 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
O11 | H111 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 178.9° | 180.0° |
C02 | C01 | H011 | 180.0° | 180.0° |
C02 | C03 | N04 | 111.5° | 109.5° |
C02 | C03 | H032 | 109.0° | 109.5° |
C02 | C03 | H031 | 108.9° | 109.5° |
C03 | N04 | C05 | 109.7° | 111.0° |
C03 | N04 | C06 | 110.1° | 111.0° |
N04 | C03 | H032 | 109.0° | 109.4° |
N04 | C03 | H031 | 109.0° | 109.5° |
C05 | N04 | C06 | 109.3° | 111.0° |
N04 | C05 | H053 | 109.5° | 109.5° |
N04 | C05 | H051 | 109.5° | 109.5° |
N04 | C05 | H052 | 109.5° | 109.5° |
N04 | C06 | C07 | 106.2° | 109.5° |
N04 | C06 | H062 | 110.3° | 109.5° |
N04 | C06 | H061 | 110.3° | 109.5° |
C06 | C07 | N08 | 126.3° | 124.9° |
C06 | C07 | S29 | 125.8° | 125.0° |
C07 | C06 | H062 | 110.3° | 109.4° |
C07 | C06 | H061 | 110.3° | 109.5° |
C07 | N08 | C09 | 116.6° | 117.1° |
N08 | C07 | S29 | 107.9° | 110.2° |
N08 | C09 | C10 | 119.9° | 122.7° |
N08 | C09 | C28 | 116.1° | 114.5° |
O11 | C10 | C12 | 114.1° | 110.4° |
O11 | C10 | C09 | 107.6° | 110.3° |
O11 | C10 | C27 | 105.5° | 110.4° |
C10 | O11 | H111 | 109.5° | 114.0° |
C10 | C12 | N13 | 108.4° | 104.5° |
C12 | C10 | C09 | 111.7° | 110.3° |
C12 | C10 | C27 | 107.5° | 105.1° |
C10 | C12 | H122 | 109.7° | 110.4° |
C10 | C12 | H121 | 109.8° | 110.4° |
C12 | N13 | C14 | 102.5° | 104.2° |
N13 | C12 | H122 | 109.8° | 110.4° |
N13 | C12 | H121 | 109.7° | 110.5° |
C12 | N13 | H1 | 111.2° | 111.0° |
N13 | C14 | C15 | 107.7° | 110.4° |
N13 | C14 | C27 | 108.8° | 104.6° |
C14 | N13 | H1 | 111.2° | 111.0° |
N13 | C14 | H141 | 107.3° | 110.4° |
C15 | N16 | C17 | 107.0° | 105.6° |
N16 | C15 | C14 | 130.5° | 126.5° |
N16 | C15 | O26 | 108.1° | 107.1° |
N16 | C17 | C18 | 123.5° | 126.4° |
N16 | C17 | N25 | 111.3° | 107.1° |
C18 | C19 | C20 | 118.0° | 119.9° |
C19 | C18 | C17 | 117.9° | 120.1° |
C19 | C18 | C24 | 123.0° | 119.7° |
C18 | C19 | H191 | 121.0° | 120.0° |
C19 | C20 | C21 | 119.6° | 120.1° |
C20 | C19 | H191 | 121.0° | 120.1° |
C19 | C20 | H201 | 120.2° | 119.9° |
C20 | C21 | BR22 | 116.7° | 119.9° |
C20 | C21 | C23 | 123.1° | 120.2° |
C21 | C20 | H201 | 120.2° | 119.9° |
BR22 | C21 | C23 | 120.1° | 119.9° |
C21 | C23 | C24 | 117.5° | 120.1° |
C21 | C23 | H231 | 121.2° | 119.9° |
C23 | C24 | C18 | 118.7° | 119.9° |
C24 | C23 | H231 | 121.3° | 119.9° |
C23 | C24 | H241 | 120.6° | 120.0° |
C18 | C17 | N25 | 125.0° | 126.5° |
C17 | C18 | C24 | 119.0° | 120.1° |
C17 | N25 | O26 | 105.1° | 110.2° |
N25 | O26 | C15 | 108.3° | 110.0° |
C15 | C14 | C27 | 116.3° | 110.5° |
C14 | C15 | O26 | 121.3° | 126.4° |
C15 | C14 | H141 | 106.9° | 110.4° |
C14 | C27 | C10 | 106.8° | 105.1° |
C27 | C14 | H141 | 109.4° | 110.4° |
C14 | C27 | H272 | 110.1° | 110.3° |
C14 | C27 | H271 | 110.1° | 110.3° |
C10 | C09 | C28 | 124.1° | 122.7° |
C09 | C10 | C27 | 110.2° | 110.3° |
C09 | C28 | S29 | 105.3° | 107.9° |
C09 | C28 | H281 | 127.3° | 126.1° |
C28 | S29 | C07 | 94.1° | 90.3° |
S29 | C28 | H281 | 127.4° | 126.0° |
C10 | C27 | H272 | 110.1° | 110.4° |
C10 | C27 | H271 | 110.1° | 110.4° |
C18 | C24 | H241 | 120.6° | 120.0° |
H122 | C12 | H121 | 109.5° | 110.4° |
H032 | C03 | H031 | 109.5° | 109.5° |
H053 | C05 | H051 | 109.4° | 109.4° |
H053 | C05 | H052 | 109.5° | 109.5° |
H051 | C05 | H052 | 109.5° | 109.5° |
H062 | C06 | H061 | 109.5° | 109.5° |
H272 | C27 | H271 | 109.5° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | N04 | 98.7° | 71.0° |
C01 | C02 | C03 | H032 | 140.9° | 48.9° |
C01 | C02 | C03 | H031 | 21.6° | 169.0° |
C02 | C03 | N04 | H032 | 120.3° | 120.0° |
C02 | C03 | N04 | H031 | 120.3° | 120.0° |
C02 | C03 | N04 | C05 | 62.3° | 66.1° |
C02 | C03 | N04 | C06 | 58.0° | 170.0° |
C03 | C02 | C01 | H011 | 61.1° | 154.7° |
C02 | C03 | H032 | H031 | 119.1° | 120.0° |
C03 | N04 | C05 | C06 | 120.8° | 123.9° |
C03 | N04 | C06 | C07 | 177.4° | 169.9° |
N04 | C03 | H032 | H031 | 119.1° | 120.0° |
C03 | N04 | C05 | H053 | 180.0° | 176.0° |
C03 | N04 | C05 | H051 | 60.0° | 56.1° |
C03 | N04 | C05 | H052 | 60.0° | 63.9° |
C03 | N04 | C06 | H062 | 58.0° | 50.0° |
C03 | N04 | C06 | H061 | 63.1° | 70.0° |
C05 | N04 | C06 | C07 | 56.9° | 66.1° |
C05 | N04 | C03 | H032 | 177.4° | 54.0° |
C05 | N04 | C03 | H031 | 58.0° | 174.0° |
N04 | C05 | H053 | H051 | 120.0° | 120.0° |
N04 | C05 | H053 | H052 | 120.0° | 120.1° |
N04 | C05 | H051 | H052 | 120.0° | 120.0° |
C05 | N04 | C06 | H062 | 62.6° | 174.0° |
C05 | N04 | C06 | H061 | 176.3° | 54.0° |
N04 | C06 | C07 | H062 | 119.5° | 119.9° |
N04 | C06 | C07 | H061 | 119.4° | 120.1° |
N04 | C06 | C07 | N08 | 110.2° | 90.3° |
N04 | C06 | C07 | S29 | 68.7° | 90.0° |
C06 | N04 | C03 | H032 | 62.4° | 70.0° |
C06 | N04 | C03 | H031 | 178.2° | 50.0° |
C06 | N04 | C05 | H053 | 59.2° | 60.0° |
C06 | N04 | C05 | H051 | 179.2° | 180.0° |
C06 | N04 | C05 | H052 | 60.8° | 60.0° |
N04 | C06 | H062 | H061 | 121.5° | 120.0° |
C06 | C07 | N08 | S29 | 179.1° | 179.7° |
C06 | C07 | N08 | C09 | 179.9° | 179.9° |
C06 | C07 | S29 | C28 | 179.9° | 179.9° |
C07 | C06 | H062 | H061 | 121.6° | 120.1° |
C07 | N08 | C09 | C10 | 179.4° | 180.0° |
C07 | N08 | C09 | C28 | 0.3° | 0.1° |
N08 | C07 | S29 | C28 | 0.8° | 0.2° |
N08 | C07 | C06 | H062 | 9.2° | 149.7° |
N08 | C07 | C06 | H061 | 130.3° | 29.7° |
N08 | C09 | C10 | O11 | 55.4° | 177.8° |
N08 | C09 | C10 | C12 | 178.7° | 55.6° |
N08 | C09 | C10 | C28 | 178.9° | 179.9° |
N08 | C09 | C28 | S29 | 0.3° | 0.1° |
C09 | N08 | C07 | S29 | 0.8° | 0.2° |
N08 | C09 | C10 | C27 | 59.2° | 60.0° |
N08 | C09 | C28 | H281 | 179.7° | 179.9° |
O11 | C10 | C12 | C09 | 122.3° | 122.1° |
O11 | C10 | C12 | C27 | 116.7° | 119.0° |
O11 | C10 | C12 | N13 | 125.5° | 95.1° |
O11 | C10 | C27 | C14 | 115.3° | 119.0° |
O11 | C10 | C09 | C27 | 114.6° | 122.2° |
O11 | C10 | C09 | C28 | 123.6° | 2.1° |
O11 | C10 | C12 | H122 | 114.6° | 146.1° |
O11 | C10 | C12 | H121 | 5.7° | 23.8° |
O11 | C10 | C27 | H272 | 125.1° | 0.1° |
O11 | C10 | C27 | H271 | 4.3° | 122.1° |
C10 | C12 | N13 | H122 | 119.8° | 118.8° |
C10 | C12 | N13 | H121 | 119.9° | 118.8° |
C10 | C12 | N13 | C14 | 20.3° | 39.5° |
C12 | C10 | C27 | C14 | 6.9° | 0.0° |
C12 | C10 | C09 | C27 | 119.5° | 115.6° |
C12 | C10 | C09 | C28 | 2.4° | 124.3° |
C10 | C12 | H122 | H121 | 120.5° | 122.3° |
C10 | C12 | N13 | H1 | 98.6° | 159.1° |
C12 | C10 | C27 | H272 | 112.7° | 118.9° |
C12 | C10 | C27 | H271 | 126.4° | 118.9° |
C12 | C10 | O11 | H111 | 180.0° | 62.9° |
C12 | N13 | C14 | H1 | 118.9° | 119.5° |
C12 | N13 | C14 | C15 | 102.1° | 158.4° |
C12 | N13 | C14 | C27 | 24.9° | 39.5° |
N13 | C12 | C10 | C09 | 112.2° | 142.8° |
N13 | C12 | C10 | C27 | 8.9° | 23.9° |
N13 | C12 | H122 | H121 | 120.5° | 122.5° |
C12 | N13 | C14 | H141 | 143.1° | 79.3° |
N13 | C14 | C15 | N16 | 160.6° | 136.2° |
N13 | C14 | C15 | C27 | 122.4° | 115.2° |
N13 | C14 | C15 | H141 | 115.1° | 122.4° |
N13 | C14 | C27 | H141 | 117.0° | 118.8° |
N13 | C14 | C27 | C10 | 20.3° | 23.9° |
N13 | C14 | C15 | O26 | 23.1° | 43.5° |
C14 | N13 | C12 | H122 | 140.1° | 79.3° |
C14 | N13 | C12 | H121 | 99.5° | 158.3° |
N13 | C14 | C27 | H272 | 99.3° | 95.1° |
N13 | C14 | C27 | H271 | 139.9° | 142.8° |
C15 | N16 | C17 | C18 | 177.9° | 180.0° |
C15 | N16 | C17 | N25 | 3.0° | 0.2° |
N16 | C15 | O26 | N25 | 0.0° | 0.2° |
N16 | C15 | C14 | O26 | 176.2° | 179.7° |
N16 | C15 | C14 | C27 | 38.2° | 108.6° |
N16 | C15 | C14 | H141 | 84.3° | 13.8° |
N16 | C17 | C18 | C19 | 31.6° | 0.2° |
N16 | C17 | C18 | N25 | 174.2° | 179.9° |
N16 | C17 | N25 | O26 | 2.9° | 0.0° |
C17 | N16 | C15 | C14 | 178.4° | 180.0° |
C17 | N16 | C15 | O26 | 1.8° | 0.2° |
N16 | C17 | C18 | C24 | 144.7° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.6° | 0.0° |
C19 | C18 | C24 | C23 | 1.6° | 0.5° |
C19 | C18 | C17 | C24 | 176.3° | 179.8° |
C19 | C18 | C17 | N25 | 154.2° | 179.6° |
C18 | C19 | C20 | H201 | 179.4° | 180.0° |
C19 | C18 | C24 | H241 | 178.5° | 179.7° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C19 | C20 | C21 | BR22 | 179.8° | 180.0° |
C19 | C20 | C21 | C23 | 0.3° | 0.1° |
C20 | C19 | C18 | C17 | 177.7° | 180.0° |
C20 | C19 | C18 | C24 | 1.6° | 0.2° |
C20 | C21 | BR22 | C23 | 179.8° | 179.9° |
C20 | C21 | C23 | C24 | 0.4° | 0.4° |
C21 | C20 | C19 | H191 | 179.3° | 180.0° |
C20 | C21 | C23 | H231 | 179.6° | 179.9° |
BR22 | C21 | C23 | C24 | 179.7° | 179.7° |
BR22 | C21 | C20 | H201 | 0.2° | 0.1° |
BR22 | C21 | C23 | H231 | 0.3° | 0.1° |
C21 | C23 | C24 | H231 | 180.0° | 179.6° |
C21 | C23 | C24 | C18 | 0.5° | 0.6° |
C23 | C21 | C20 | H201 | 179.6° | 179.9° |
C21 | C23 | C24 | H241 | 179.5° | 179.6° |
C23 | C24 | C18 | C17 | 177.6° | 179.7° |
C23 | C24 | C18 | H241 | 180.0° | 179.7° |
C18 | C17 | N25 | O26 | 177.8° | 179.9° |
C17 | C18 | C19 | H191 | 2.3° | 0.0° |
C17 | C18 | C24 | H241 | 2.4° | 0.0° |
C17 | N25 | O26 | C15 | 1.7° | 0.1° |
N25 | C17 | C18 | C24 | 29.5° | 0.2° |
N25 | O26 | C15 | C14 | 177.0° | 180.0° |
C15 | C14 | C27 | H141 | 121.2° | 122.4° |
C15 | C14 | C27 | C10 | 101.5° | 142.7° |
C15 | C14 | N13 | H1 | 139.0° | 82.1° |
C15 | C14 | C27 | H272 | 138.9° | 23.7° |
C15 | C14 | C27 | H271 | 18.1° | 98.4° |
C14 | C27 | C10 | C09 | 128.8° | 118.9° |
C14 | C27 | C10 | H272 | 119.6° | 118.9° |
C14 | C27 | C10 | H271 | 119.6° | 118.9° |
C27 | C14 | C15 | O26 | 145.5° | 71.7° |
C27 | C14 | N13 | H1 | 94.0° | 159.1° |
C14 | C27 | H272 | H271 | 121.2° | 122.1° |
C10 | C09 | C28 | S29 | 178.7° | 179.8° |
C09 | C10 | C12 | H122 | 7.6° | 24.0° |
C09 | C10 | C12 | H121 | 128.0° | 98.4° |
C09 | C10 | C27 | H272 | 9.3° | 122.2° |
C09 | C10 | C27 | H271 | 111.6° | 0.0° |
C10 | C09 | C28 | H281 | 1.3° | 0.0° |
C09 | C10 | O11 | H111 | 55.5° | 59.2° |
C09 | C28 | S29 | H281 | 180.0° | 179.8° |
C09 | C28 | S29 | C07 | 0.6° | 0.2° |
C28 | C09 | C10 | C27 | 121.9° | 120.1° |
S29 | C07 | C06 | H062 | 171.8° | 29.9° |
S29 | C07 | C06 | H061 | 50.8° | 149.9° |
C07 | S29 | C28 | H281 | 179.4° | 180.0° |
C27 | C10 | C12 | H122 | 128.7° | 94.9° |
C27 | C10 | C12 | H121 | 111.0° | 142.7° |
C10 | C27 | C14 | H141 | 137.3° | 94.9° |
C10 | C27 | H272 | H271 | 121.2° | 122.2° |
C27 | C10 | O11 | H111 | 62.1° | 178.6° |
O26 | C15 | C14 | H141 | 92.0° | 165.9° |
C24 | C18 | C19 | H191 | 178.4° | 179.7° |
C18 | C24 | C23 | H231 | 179.5° | 179.7° |
H122 | C12 | N13 | H1 | 21.2° | 40.3° |
H121 | C12 | N13 | H1 | 141.6° | 82.1° |
H1 | N13 | C14 | H141 | 24.2° | 40.3° |
H141 | C14 | C27 | H272 | 17.7° | 146.1° |
H141 | C14 | C27 | H271 | 103.1° | 24.0° |
H053 | C05 | H051 | H052 | 120.0° | 120.0° |
H191 | C19 | C20 | H201 | 0.6° | 0.0° |
H231 | C23 | C24 | H241 | 0.5° | 0.0° |