S6C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C05 | sing | 1.53Å | 1.49Å | |
C06 | C07 | sing | 1.53Å | 1.53Å | |
C05 | C04 | sing | 1.53Å | 1.49Å | |
C07 | N08 | sing | 1.47Å | 1.50Å | |
C04 | C03 | sing | 1.53Å | 1.56Å | |
C04 | C18 | sing | 1.53Å | 1.53Å | |
C03 | C02 | sing | 1.51Å | 1.52Å | |
N08 | C18 | sing | 1.47Å | 1.49Å | |
N08 | C09 | sing | 1.38Å | 1.47Å | |
N17 | C09 | doub | 1.33Å | 1.33Å | Aromatic |
N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
C02 | O01 | doub | 1.21Å | 1.26Å | |
C02 | O19 | sing | 1.34Å | 1.26Å | |
C16 | N15 | doub | 1.31Å | 1.31Å | Aromatic |
C10 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
C10 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
N15 | C14 | sing | 1.34Å | 1.34Å | Aromatic |
N11 | C12 | sing | 1.35Å | 1.32Å | Aromatic |
C14 | N13 | sing | 1.35Å | 1.34Å | Aromatic |
C12 | N13 | doub | 1.30Å | 1.33Å | Aromatic |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
O19 | H2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C05 | C06 | C07 | 111.9° | 109.3° |
C06 | C05 | C04 | 111.6° | 109.2° |
C06 | C05 | H052 | 108.9° | 109.5° |
C06 | C05 | H051 | 109.0° | 109.5° |
C05 | C06 | H062 | 108.9° | 109.4° |
C05 | C06 | H061 | 108.9° | 109.5° |
C06 | C07 | N08 | 113.1° | 109.6° |
C07 | C06 | H062 | 108.8° | 109.5° |
C07 | C06 | H061 | 108.9° | 109.5° |
C06 | C07 | H072 | 108.5° | 109.5° |
C06 | C07 | H071 | 108.6° | 109.5° |
C05 | C04 | C03 | 111.3° | 109.5° |
C05 | C04 | C18 | 112.0° | 109.3° |
C05 | C04 | H041 | 109.2° | 109.6° |
C04 | C05 | H052 | 108.9° | 109.5° |
C04 | C05 | H051 | 108.9° | 109.5° |
C07 | N08 | C18 | 118.3° | 111.2° |
C07 | N08 | C09 | 118.9° | 111.0° |
N08 | C07 | H072 | 108.5° | 109.5° |
N08 | C07 | H071 | 108.5° | 109.5° |
C03 | C04 | C18 | 107.6° | 109.5° |
C04 | C03 | C02 | 113.5° | 109.4° |
C04 | C03 | H031 | 108.4° | 109.5° |
C04 | C03 | H032 | 108.5° | 109.4° |
C03 | C04 | H041 | 108.2° | 109.5° |
C04 | C18 | N08 | 112.6° | 109.5° |
C04 | C18 | H181 | 108.7° | 109.5° |
C04 | C18 | H182 | 108.7° | 109.5° |
C18 | C04 | H041 | 108.6° | 109.5° |
C03 | C02 | O01 | 119.6° | 120.0° |
C03 | C02 | O19 | 120.2° | 120.0° |
C02 | C03 | H031 | 108.5° | 109.5° |
C02 | C03 | H032 | 108.5° | 109.5° |
C18 | N08 | C09 | 121.5° | 111.0° |
N08 | C18 | H181 | 108.7° | 109.4° |
N08 | C18 | H182 | 108.7° | 109.5° |
N08 | C09 | N17 | 118.0° | 120.7° |
N08 | C09 | C10 | 123.6° | 120.7° |
C09 | N17 | C16 | 121.8° | 121.1° |
N17 | C09 | C10 | 118.4° | 118.5° |
N17 | C16 | N15 | 121.8° | 122.5° |
N17 | C16 | H161 | 119.1° | 118.8° |
C09 | C10 | N11 | 135.7° | 135.3° |
C09 | C10 | C14 | 117.7° | 118.7° |
O01 | C02 | O19 | 120.2° | 120.0° |
C02 | O19 | H2 | 109.5° | 117.1° |
C16 | N15 | C14 | 120.5° | 120.6° |
N15 | C16 | H161 | 119.1° | 118.7° |
N11 | C10 | C14 | 106.6° | 106.1° |
C10 | N11 | C12 | 108.5° | 107.2° |
C10 | N11 | H111 | 125.8° | 126.3° |
C10 | C14 | N15 | 119.9° | 118.6° |
C10 | C14 | N13 | 106.7° | 106.9° |
N15 | C14 | N13 | 133.4° | 134.5° |
N11 | C12 | N13 | 109.7° | 110.1° |
N11 | C12 | H121 | 125.1° | 125.0° |
C12 | N11 | H111 | 125.7° | 126.5° |
C14 | N13 | C12 | 108.4° | 109.8° |
N13 | C12 | H121 | 125.1° | 124.9° |
H181 | C18 | H182 | 109.4° | 109.5° |
H031 | C03 | H032 | 109.4° | 109.5° |
H052 | C05 | H051 | 109.4° | 109.5° |
H062 | C06 | H061 | 109.5° | 109.5° |
H072 | C07 | H071 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C05 | C06 | C07 | H062 | 120.3° | 119.9° |
C05 | C06 | C07 | H061 | 120.4° | 120.0° |
C06 | C05 | C04 | H052 | 120.3° | 119.9° |
C06 | C05 | C04 | H051 | 120.4° | 119.9° |
C05 | C06 | C07 | N08 | 46.2° | 59.2° |
C06 | C05 | C04 | C03 | 179.0° | 62.3° |
C06 | C05 | C04 | C18 | 58.6° | 57.6° |
C06 | C05 | C04 | H041 | 61.7° | 177.6° |
C06 | C05 | H052 | H051 | 119.0° | 120.1° |
C05 | C06 | H062 | H061 | 118.9° | 120.1° |
C05 | C06 | C07 | H072 | 74.3° | 179.2° |
C05 | C06 | C07 | H071 | 166.8° | 60.9° |
C07 | C06 | C05 | C04 | 57.3° | 57.6° |
C06 | C07 | N08 | H072 | 120.5° | 120.1° |
C06 | C07 | N08 | H071 | 120.6° | 120.1° |
C06 | C07 | N08 | C18 | 38.7° | 61.7° |
C06 | C07 | N08 | C09 | 128.4° | 174.2° |
C07 | C06 | C05 | H052 | 177.6° | 177.6° |
C07 | C06 | C05 | H051 | 63.0° | 62.3° |
C07 | C06 | H062 | H061 | 118.9° | 120.1° |
C06 | C07 | H072 | H071 | 118.3° | 120.0° |
C05 | C04 | C03 | C18 | 123.0° | 119.8° |
C05 | C04 | C03 | H041 | 119.9° | 120.2° |
C05 | C04 | C18 | H041 | 120.6° | 120.0° |
C05 | C04 | C03 | C02 | 167.4° | 65.2° |
C05 | C04 | C18 | N08 | 48.5° | 59.2° |
C05 | C04 | C18 | H181 | 169.0° | 60.8° |
C05 | C04 | C18 | H182 | 72.0° | 179.2° |
C05 | C04 | C03 | H031 | 46.8° | 174.8° |
C05 | C04 | C03 | H032 | 72.0° | 54.8° |
C04 | C05 | H052 | H051 | 119.0° | 120.1° |
C04 | C05 | C06 | H062 | 177.6° | 62.3° |
C04 | C05 | C06 | H061 | 63.1° | 177.6° |
C07 | N08 | C18 | C04 | 39.6° | 61.7° |
C07 | N08 | C18 | C09 | 166.7° | 124.1° |
C07 | N08 | C09 | N17 | 3.5° | 123.9° |
C07 | N08 | C09 | C10 | 176.1° | 56.1° |
C07 | N08 | C18 | H181 | 160.1° | 58.3° |
C07 | N08 | C18 | H182 | 80.9° | 178.2° |
N08 | C07 | C06 | H062 | 166.6° | 60.7° |
N08 | C07 | C06 | H061 | 74.1° | 179.2° |
N08 | C07 | H072 | H071 | 118.3° | 119.9° |
C03 | C04 | C18 | H041 | 116.8° | 120.0° |
C04 | C03 | C02 | H031 | 120.6° | 120.0° |
C04 | C03 | C02 | H032 | 120.6° | 120.0° |
C03 | C04 | C18 | N08 | 171.0° | 60.8° |
C04 | C03 | C02 | O01 | 72.4° | 0.0° |
C04 | C03 | C02 | O19 | 108.8° | 180.0° |
C03 | C04 | C18 | H181 | 68.5° | 179.2° |
C03 | C04 | C18 | H182 | 50.6° | 59.2° |
C04 | C03 | H031 | H032 | 118.2° | 120.0° |
C03 | C04 | C05 | H052 | 60.7° | 57.7° |
C03 | C04 | C05 | H051 | 58.7° | 177.8° |
C18 | C04 | C03 | C02 | 69.6° | 175.0° |
C04 | C18 | N08 | H181 | 120.5° | 120.0° |
C04 | C18 | N08 | H182 | 120.5° | 120.1° |
C04 | C18 | N08 | C09 | 127.1° | 174.2° |
C04 | C18 | H181 | H182 | 118.6° | 120.0° |
C18 | C04 | C03 | H031 | 169.8° | 55.0° |
C18 | C04 | C03 | H032 | 51.0° | 65.0° |
C18 | C04 | C05 | H052 | 178.9° | 177.6° |
C18 | C04 | C05 | H051 | 61.8° | 62.3° |
C03 | C02 | O01 | O19 | 178.8° | 179.9° |
C02 | C03 | H031 | H032 | 118.2° | 120.0° |
C02 | C03 | C04 | H041 | 47.5° | 55.0° |
C03 | C02 | O19 | H2 | 178.8° | 180.0° |
C18 | N08 | C09 | N17 | 163.2° | 0.2° |
C18 | N08 | C09 | C10 | 17.3° | 179.7° |
N08 | C18 | H181 | H182 | 118.6° | 120.0° |
N08 | C18 | C04 | H041 | 72.1° | 179.2° |
C18 | N08 | C07 | H072 | 81.8° | 178.2° |
C18 | N08 | C07 | H071 | 159.3° | 58.3° |
N08 | C09 | N17 | C10 | 179.6° | 179.9° |
N08 | C09 | N17 | C16 | 179.8° | 179.5° |
N08 | C09 | C10 | N11 | 0.4° | 0.0° |
N08 | C09 | C10 | C14 | 179.9° | 179.2° |
C09 | N08 | C18 | H181 | 6.6° | 65.8° |
C09 | N08 | C18 | H182 | 112.4° | 54.2° |
C09 | N08 | C07 | H072 | 111.1° | 54.1° |
C09 | N08 | C07 | H071 | 7.8° | 65.8° |
C09 | N17 | C16 | N15 | 0.4° | 0.1° |
N17 | C09 | C10 | N11 | 180.0° | 180.0° |
N17 | C09 | C10 | C14 | 0.5° | 0.7° |
C09 | N17 | C16 | H161 | 179.6° | 179.8° |
C16 | N17 | C09 | C10 | 0.2° | 0.5° |
N17 | C16 | N15 | H161 | 180.0° | 179.7° |
N17 | C16 | N15 | C14 | 0.7° | 0.4° |
C09 | C10 | N11 | C14 | 179.5° | 179.3° |
C09 | C10 | C14 | N15 | 0.3° | 0.5° |
C09 | C10 | N11 | C12 | 179.4° | 179.3° |
C09 | C10 | C14 | N13 | 179.9° | 179.5° |
C09 | C10 | N11 | H111 | 0.6° | 0.8° |
O01 | C02 | C03 | H031 | 48.2° | 120.0° |
O01 | C02 | C03 | H032 | 167.0° | 119.9° |
O01 | C02 | O19 | H2 | 0.0° | 0.1° |
O19 | C02 | C03 | H031 | 130.6° | 60.0° |
O19 | C02 | C03 | H032 | 11.8° | 60.0° |
C16 | N15 | C14 | C10 | 0.3° | 0.1° |
C16 | N15 | C14 | N13 | 179.4° | 180.0° |
N11 | C10 | C14 | N15 | 179.9° | 179.9° |
C10 | N11 | C12 | H111 | 180.0° | 179.9° |
N11 | C10 | C14 | N13 | 0.3° | 0.0° |
C10 | N11 | C12 | N13 | 0.5° | 0.0° |
C10 | N11 | C12 | H121 | 179.6° | 179.9° |
C10 | C14 | N15 | N13 | 179.7° | 179.9° |
C14 | C10 | N11 | C12 | 0.1° | 0.0° |
C10 | C14 | N13 | C12 | 0.6° | 0.0° |
C14 | C10 | N11 | H111 | 179.9° | 179.9° |
N15 | C14 | N13 | C12 | 179.7° | 179.9° |
C14 | N15 | C16 | H161 | 179.3° | 179.9° |
N11 | C12 | N13 | C14 | 0.7° | 0.0° |
N11 | C12 | N13 | H121 | 180.0° | 179.9° |
C14 | N13 | C12 | H121 | 179.4° | 179.9° |
N13 | C12 | N11 | H111 | 179.5° | 179.9° |
H181 | C18 | C04 | H041 | 48.4° | 59.2° |
H182 | C18 | C04 | H041 | 167.4° | 60.8° |
H121 | C12 | N11 | H111 | 0.5° | 0.0° |
H031 | C03 | C04 | H041 | 73.1° | 65.0° |
H032 | C03 | C04 | H041 | 168.1° | 175.0° |
H041 | C04 | C05 | H052 | 58.6° | 62.5° |
H041 | C04 | C05 | H051 | 178.0° | 57.6° |
H052 | C05 | C06 | H062 | 62.0° | 57.6° |
H052 | C05 | C06 | H061 | 57.3° | 62.4° |
H051 | C05 | C06 | H062 | 57.3° | 177.8° |
H051 | C05 | C06 | H061 | 176.6° | 57.7° |
H062 | C06 | C07 | H072 | 46.0° | 59.3° |
H062 | C06 | C07 | H071 | 72.9° | 179.2° |
H061 | C06 | C07 | H072 | 165.3° | 60.8° |
H061 | C06 | C07 | H071 | 46.4° | 59.1° |