RMZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C03 | sing | 1.51Å | 1.51Å | |
C01 | C02 | sing | 1.51Å | 1.52Å | |
C03 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
C02 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
C05 | N08 | sing | 1.40Å | 1.51Å | |
N08 | C13 | sing | 1.47Å | 1.49Å | |
N08 | C09 | sing | 1.47Å | 1.49Å | |
C13 | C12 | sing | 1.53Å | 1.59Å | |
C09 | C10 | sing | 1.53Å | 1.65Å | |
C12 | N11 | sing | 1.47Å | 1.42Å | |
C10 | N11 | sing | 1.47Å | 1.42Å | |
N11 | C14 | sing | 1.47Å | 1.56Å | |
C14 | C15 | sing | 1.53Å | 1.55Å | |
C15 | C16 | sing | 1.53Å | 1.55Å | |
C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
C18 | C17 | sing | 1.37Å | 1.40Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.51Å | 1.54Å | |
C17 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
C16 | N25 | sing | 1.47Å | 1.49Å | |
C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.48Å | 1.45Å | |
N25 | C23 | sing | 1.34Å | 1.36Å | |
C23 | O24 | doub | 1.22Å | 1.26Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H263 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C03 | C02 | 118.2° | 120.0° |
C26 | C03 | C04 | 122.1° | 120.0° |
C03 | C26 | H261 | 109.5° | 109.5° |
C03 | C26 | H263 | 109.5° | 109.4° |
C03 | C26 | H262 | 109.5° | 109.5° |
C01 | C02 | C03 | 122.1° | 119.9° |
C01 | C02 | C07 | 122.2° | 120.0° |
C02 | C01 | H012 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.5° | 109.5° |
C02 | C01 | H013 | 109.5° | 109.5° |
C02 | C03 | C04 | 119.7° | 120.0° |
C03 | C02 | C07 | 115.7° | 120.1° |
C03 | C04 | C05 | 125.3° | 120.0° |
C03 | C04 | H041 | 117.3° | 120.0° |
C02 | C07 | C06 | 123.7° | 120.1° |
C02 | C07 | H071 | 118.1° | 119.9° |
C04 | C05 | C06 | 113.0° | 119.9° |
C04 | C05 | N08 | 120.9° | 120.1° |
C05 | C04 | H041 | 117.3° | 120.1° |
C07 | C06 | C05 | 122.5° | 119.9° |
C07 | C06 | H061 | 118.7° | 120.0° |
C06 | C07 | H071 | 118.2° | 120.0° |
C06 | C05 | N08 | 126.1° | 120.0° |
C05 | C06 | H061 | 118.7° | 120.1° |
C05 | N08 | C13 | 110.2° | 111.0° |
C05 | N08 | C09 | 110.3° | 111.0° |
C13 | N08 | C09 | 109.9° | 110.9° |
N08 | C13 | C12 | 115.3° | 109.4° |
N08 | C13 | H131 | 108.0° | 109.5° |
N08 | C13 | H132 | 108.0° | 109.5° |
N08 | C09 | C10 | 111.4° | 109.4° |
N08 | C09 | H091 | 109.0° | 109.5° |
N08 | C09 | H092 | 109.0° | 109.5° |
C13 | C12 | N11 | 111.6° | 109.4° |
C12 | C13 | H131 | 108.0° | 109.5° |
C12 | C13 | H132 | 108.0° | 109.4° |
C13 | C12 | H121 | 109.0° | 109.5° |
C13 | C12 | H122 | 108.9° | 109.5° |
C09 | C10 | N11 | 112.5° | 109.3° |
C09 | C10 | H102 | 108.7° | 109.5° |
C09 | C10 | H101 | 108.7° | 109.5° |
C10 | C09 | H091 | 109.0° | 109.5° |
C10 | C09 | H092 | 109.0° | 109.5° |
C12 | N11 | C10 | 115.7° | 110.9° |
C12 | N11 | C14 | 107.0° | 111.0° |
N11 | C12 | H121 | 108.9° | 109.5° |
N11 | C12 | H122 | 109.0° | 109.5° |
C10 | N11 | C14 | 113.0° | 111.0° |
N11 | C10 | H102 | 108.7° | 109.5° |
N11 | C10 | H101 | 108.7° | 109.5° |
N11 | C14 | C15 | 111.1° | 109.5° |
N11 | C14 | H141 | 109.1° | 109.5° |
N11 | C14 | H142 | 109.1° | 109.5° |
C14 | C15 | C16 | 116.3° | 109.5° |
C14 | C15 | H151 | 107.7° | 109.5° |
C14 | C15 | H152 | 107.8° | 109.4° |
C15 | C14 | H141 | 109.0° | 109.5° |
C15 | C14 | H142 | 109.1° | 109.5° |
C15 | C16 | C17 | 117.5° | 110.1° |
C15 | C16 | N25 | 107.1° | 110.1° |
C16 | C15 | H151 | 107.8° | 109.5° |
C16 | C15 | H152 | 107.7° | 109.5° |
C15 | C16 | H161 | 109.6° | 110.1° |
C19 | C18 | C17 | 121.3° | 120.0° |
C18 | C19 | C20 | 120.2° | 120.1° |
C19 | C18 | H181 | 119.4° | 120.0° |
C18 | C19 | H191 | 119.9° | 119.9° |
C18 | C17 | C16 | 133.4° | 133.3° |
C18 | C17 | C22 | 117.2° | 120.3° |
C17 | C18 | H181 | 119.4° | 120.0° |
C19 | C20 | C21 | 119.1° | 120.3° |
C19 | C20 | H201 | 120.5° | 119.8° |
C20 | C19 | H191 | 119.9° | 119.9° |
C16 | C17 | C22 | 109.4° | 106.4° |
C17 | C16 | N25 | 102.4° | 106.3° |
C17 | C16 | H161 | 109.6° | 110.0° |
C17 | C22 | C21 | 121.6° | 119.3° |
C17 | C22 | C23 | 106.3° | 108.3° |
C16 | N25 | C23 | 110.0° | 108.7° |
N25 | C16 | H161 | 110.3° | 110.1° |
C16 | N25 | H251 | 125.0° | 125.7° |
C20 | C21 | C22 | 120.5° | 119.9° |
C21 | C20 | H201 | 120.4° | 119.8° |
C20 | C21 | H211 | 119.8° | 120.1° |
C21 | C22 | C23 | 132.1° | 132.4° |
C22 | C21 | H211 | 119.7° | 120.0° |
C22 | C23 | N25 | 111.9° | 110.3° |
C22 | C23 | O24 | 128.3° | 124.9° |
N25 | C23 | O24 | 119.8° | 124.8° |
C23 | N25 | H251 | 125.0° | 125.6° |
H102 | C10 | H101 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.5° |
H151 | C15 | H152 | 109.5° | 109.5° |
H261 | C26 | H263 | 109.5° | 109.5° |
H261 | C26 | H262 | 109.5° | 109.5° |
H263 | C26 | H262 | 109.5° | 109.5° |
H012 | C01 | H011 | 109.5° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.4° |
H091 | C09 | H092 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.4° | 109.5° |
H141 | C14 | H142 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C03 | C02 | C01 | 0.0° | 0.0° |
C26 | C03 | C02 | C04 | 179.6° | 180.0° |
C26 | C03 | C02 | C07 | 179.3° | 179.7° |
C26 | C03 | C04 | C05 | 179.5° | 180.0° |
C03 | C26 | H261 | H263 | 120.0° | 119.9° |
C03 | C26 | H261 | H262 | 120.0° | 120.0° |
C03 | C26 | H263 | H262 | 120.0° | 120.0° |
C26 | C03 | C04 | H041 | 0.5° | 0.0° |
C01 | C02 | C03 | C07 | 179.3° | 179.7° |
C01 | C02 | C03 | C04 | 179.6° | 180.0° |
C01 | C02 | C07 | C06 | 179.6° | 179.8° |
C02 | C01 | H012 | H011 | 120.0° | 120.1° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C02 | C01 | H011 | H013 | 120.0° | 120.0° |
C01 | C02 | C07 | H071 | 0.4° | 0.0° |
C02 | C03 | C04 | C05 | 0.0° | 0.0° |
C03 | C02 | C07 | C06 | 0.4° | 0.6° |
C02 | C03 | C26 | H261 | 90.2° | 90.0° |
C02 | C03 | C26 | H263 | 149.8° | 150.0° |
C02 | C03 | C26 | H262 | 29.8° | 30.0° |
C03 | C02 | C01 | H012 | 89.6° | 89.8° |
C03 | C02 | C01 | H011 | 150.4° | 30.3° |
C03 | C02 | C01 | H013 | 30.4° | 150.2° |
C02 | C03 | C04 | H041 | 180.0° | 180.0° |
C03 | C02 | C07 | H071 | 179.6° | 179.7° |
C04 | C03 | C02 | C07 | 0.3° | 0.3° |
C03 | C04 | C05 | H041 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.1° | 0.0° |
C03 | C04 | C05 | N08 | 179.7° | 179.9° |
C04 | C03 | C26 | H261 | 90.2° | 90.0° |
C04 | C03 | C26 | H263 | 29.8° | 30.0° |
C04 | C03 | C26 | H262 | 149.8° | 150.0° |
C02 | C07 | C06 | H071 | 180.0° | 179.7° |
C02 | C07 | C06 | C05 | 0.2° | 0.6° |
C07 | C02 | C01 | H012 | 89.6° | 89.9° |
C07 | C02 | C01 | H011 | 30.4° | 150.0° |
C07 | C02 | C01 | H013 | 150.4° | 30.1° |
C02 | C07 | C06 | H061 | 179.8° | 179.7° |
C04 | C05 | C06 | C07 | 0.1° | 0.3° |
C04 | C05 | C06 | N08 | 179.9° | 179.9° |
C04 | C05 | N08 | C13 | 173.4° | 180.0° |
C04 | C05 | N08 | C09 | 51.9° | 56.2° |
C04 | C05 | C06 | H061 | 179.9° | 180.0° |
C07 | C06 | C05 | H061 | 180.0° | 179.7° |
C07 | C06 | C05 | N08 | 179.8° | 179.8° |
C06 | C05 | N08 | C13 | 6.5° | 0.1° |
C06 | C05 | N08 | C09 | 128.0° | 123.8° |
C06 | C05 | C04 | H041 | 179.9° | 180.0° |
C05 | C06 | C07 | H071 | 179.8° | 179.7° |
C05 | N08 | C13 | C09 | 121.7° | 123.8° |
C05 | N08 | C13 | C12 | 173.1° | 176.8° |
C05 | N08 | C09 | C10 | 171.4° | 176.8° |
C05 | N08 | C13 | H131 | 52.2° | 56.9° |
C05 | N08 | C13 | H132 | 66.1° | 63.2° |
N08 | C05 | C04 | H041 | 0.3° | 0.0° |
N08 | C05 | C06 | H061 | 0.2° | 0.0° |
C05 | N08 | C09 | H091 | 68.3° | 63.2° |
C05 | N08 | C09 | H092 | 51.1° | 56.8° |
N08 | C13 | C12 | H131 | 120.8° | 120.0° |
N08 | C13 | C12 | H132 | 120.9° | 120.0° |
C13 | N08 | C09 | C10 | 49.7° | 59.4° |
N08 | C13 | C12 | N11 | 50.8° | 58.4° |
N08 | C13 | H131 | H132 | 117.3° | 120.1° |
C13 | N08 | C09 | H091 | 170.0° | 60.6° |
C13 | N08 | C09 | H092 | 70.6° | 179.3° |
N08 | C13 | C12 | H121 | 171.2° | 178.4° |
N08 | C13 | C12 | H122 | 69.5° | 61.5° |
C09 | N08 | C13 | C12 | 51.3° | 59.3° |
N08 | C09 | C10 | H091 | 120.3° | 120.0° |
N08 | C09 | C10 | H092 | 120.3° | 119.9° |
N08 | C09 | C10 | N11 | 50.9° | 58.5° |
N08 | C09 | C10 | H102 | 69.6° | 61.5° |
N08 | C09 | C10 | H101 | 171.4° | 178.4° |
C09 | N08 | C13 | H131 | 69.5° | 179.3° |
C09 | N08 | C13 | H132 | 172.2° | 60.6° |
N08 | C09 | H091 | H092 | 119.1° | 120.0° |
C13 | C12 | N11 | H121 | 120.3° | 120.0° |
C13 | C12 | N11 | H122 | 120.3° | 120.0° |
C13 | C12 | N11 | C10 | 50.9° | 59.3° |
C13 | C12 | N11 | C14 | 177.9° | 176.8° |
C12 | C13 | H131 | H132 | 117.3° | 120.0° |
C13 | C12 | H121 | H122 | 119.0° | 120.1° |
C09 | C10 | N11 | C12 | 51.9° | 59.4° |
C09 | C10 | N11 | H102 | 120.5° | 120.0° |
C09 | C10 | N11 | H101 | 120.5° | 119.9° |
C09 | C10 | N11 | C14 | 175.7° | 176.8° |
C09 | C10 | H102 | H101 | 118.6° | 120.1° |
C10 | C09 | H091 | H092 | 119.1° | 120.1° |
C12 | N11 | C10 | C14 | 123.9° | 123.8° |
C12 | N11 | C14 | C15 | 173.0° | 66.2° |
C12 | N11 | C10 | H102 | 68.6° | 60.6° |
C12 | N11 | C10 | H101 | 172.3° | 179.3° |
N11 | C12 | C13 | H131 | 70.0° | 178.4° |
N11 | C12 | C13 | H132 | 171.7° | 61.6° |
N11 | C12 | H121 | H122 | 119.0° | 120.0° |
C12 | N11 | C14 | H141 | 66.7° | 173.8° |
C12 | N11 | C14 | H142 | 52.8° | 53.8° |
C10 | N11 | C14 | C15 | 44.5° | 170.0° |
N11 | C10 | H102 | H101 | 118.6° | 120.1° |
N11 | C10 | C09 | H091 | 171.2° | 61.5° |
N11 | C10 | C09 | H092 | 69.4° | 178.4° |
C10 | N11 | C12 | H121 | 171.3° | 179.3° |
C10 | N11 | C12 | H122 | 69.4° | 60.6° |
C10 | N11 | C14 | H141 | 164.7° | 50.0° |
C10 | N11 | C14 | H142 | 75.8° | 70.0° |
N11 | C14 | C15 | H141 | 120.3° | 120.0° |
N11 | C14 | C15 | H142 | 120.3° | 120.0° |
N11 | C14 | C15 | C16 | 129.5° | 180.0° |
C14 | N11 | C10 | H102 | 55.2° | 63.2° |
C14 | N11 | C10 | H101 | 63.8° | 56.9° |
N11 | C14 | C15 | H151 | 109.5° | 60.0° |
N11 | C14 | C15 | H152 | 8.6° | 60.0° |
C14 | N11 | C12 | H121 | 61.8° | 56.8° |
C14 | N11 | C12 | H122 | 57.6° | 63.2° |
N11 | C14 | H141 | H142 | 119.3° | 120.0° |
C14 | C15 | C16 | H151 | 121.0° | 120.0° |
C14 | C15 | C16 | H152 | 121.0° | 119.9° |
C14 | C15 | C16 | C17 | 94.2° | 175.0° |
C14 | C15 | C16 | N25 | 151.4° | 68.2° |
C14 | C15 | H151 | H152 | 116.9° | 119.9° |
C15 | C14 | H141 | H142 | 119.2° | 120.0° |
C14 | C15 | C16 | H161 | 31.8° | 53.5° |
C15 | C16 | C17 | C18 | 63.8° | 60.4° |
C15 | C16 | C17 | N25 | 117.0° | 119.3° |
C15 | C16 | C17 | H161 | 125.9° | 121.5° |
C15 | C16 | C17 | C22 | 116.3° | 119.2° |
C15 | C16 | N25 | H161 | 119.1° | 121.6° |
C15 | C16 | N25 | C23 | 123.2° | 119.2° |
C16 | C15 | H151 | H152 | 116.9° | 120.0° |
C16 | C15 | C14 | H141 | 9.3° | 60.0° |
C16 | C15 | C14 | H142 | 110.2° | 60.0° |
C15 | C16 | N25 | H251 | 56.8° | 60.8° |
C19 | C18 | C17 | H181 | 180.0° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 179.9° | 179.9° |
C19 | C18 | C17 | C22 | 0.3° | 0.3° |
C18 | C19 | C20 | C21 | 0.0° | 0.4° |
C18 | C19 | C20 | H201 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.1° | 0.0° |
C18 | C17 | C16 | C22 | 179.9° | 179.7° |
C18 | C17 | C16 | N25 | 179.2° | 179.7° |
C18 | C17 | C22 | C21 | 0.3° | 0.3° |
C18 | C17 | C22 | C23 | 179.8° | 179.7° |
C18 | C17 | C16 | H161 | 62.1° | 61.1° |
C17 | C18 | C19 | H191 | 179.9° | 180.0° |
C19 | C20 | C21 | H201 | 180.0° | 179.6° |
C19 | C20 | C21 | C22 | 0.1° | 0.4° |
C19 | C20 | C21 | H211 | 179.9° | 179.7° |
C20 | C19 | C18 | H181 | 179.9° | 179.9° |
C17 | C16 | N25 | H161 | 116.6° | 119.2° |
C16 | C17 | C22 | C21 | 179.8° | 180.0° |
C16 | C17 | C22 | C23 | 0.1° | 0.0° |
C17 | C16 | N25 | C23 | 1.1° | 0.1° |
C17 | C16 | C15 | H151 | 26.8° | 55.0° |
C17 | C16 | C15 | H152 | 144.9° | 65.1° |
C16 | C17 | C18 | H181 | 0.1° | 0.1° |
C17 | C16 | N25 | H251 | 179.0° | 180.0° |
C22 | C17 | C16 | N25 | 0.7° | 0.0° |
C17 | C22 | C21 | C20 | 0.3° | 0.0° |
C17 | C22 | C21 | C23 | 179.8° | 180.0° |
C17 | C22 | C23 | N25 | 0.7° | 0.0° |
C17 | C22 | C23 | O24 | 179.8° | 179.9° |
C17 | C22 | C21 | H211 | 179.8° | 180.0° |
C22 | C17 | C16 | H161 | 117.8° | 119.3° |
C22 | C17 | C18 | H181 | 179.7° | 179.7° |
C16 | N25 | C23 | C22 | 1.1° | 0.1° |
C16 | N25 | C23 | H251 | 180.0° | 180.0° |
C16 | N25 | C23 | O24 | 179.3° | 180.0° |
N25 | C16 | C15 | H151 | 87.6° | 171.8° |
N25 | C16 | C15 | H152 | 30.4° | 51.8° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 180.0° | 179.9° |
C21 | C20 | C19 | H191 | 180.0° | 179.7° |
C21 | C22 | C23 | N25 | 179.5° | 180.0° |
C21 | C22 | C23 | O24 | 0.0° | 0.0° |
C22 | C21 | C20 | H201 | 179.9° | 179.9° |
C22 | C23 | N25 | O24 | 179.5° | 179.9° |
C23 | C22 | C21 | H211 | 0.0° | 0.0° |
C22 | C23 | N25 | H251 | 178.9° | 180.0° |
C23 | N25 | C16 | H161 | 117.7° | 119.2° |
O24 | C23 | N25 | H251 | 0.7° | 0.1° |
H102 | C10 | C09 | H091 | 50.7° | 178.5° |
H102 | C10 | C09 | H092 | 170.2° | 58.4° |
H101 | C10 | C09 | H091 | 68.3° | 58.4° |
H101 | C10 | C09 | H092 | 51.1° | 61.6° |
H131 | C13 | C12 | H121 | 50.3° | 61.6° |
H131 | C13 | C12 | H122 | 169.7° | 58.4° |
H132 | C13 | C12 | H121 | 68.0° | 58.4° |
H132 | C13 | C12 | H122 | 51.3° | 178.5° |
H151 | C15 | C14 | H141 | 130.3° | 60.0° |
H151 | C15 | C14 | H142 | 10.8° | 180.0° |
H151 | C15 | C16 | H161 | 152.8° | 66.5° |
H152 | C15 | C14 | H141 | 111.7° | 180.0° |
H152 | C15 | C14 | H142 | 128.8° | 60.0° |
H152 | C15 | C16 | H161 | 89.2° | 173.4° |
H201 | C20 | C21 | H211 | 0.1° | 0.1° |
H201 | C20 | C19 | H191 | 0.0° | 0.1° |
H261 | C26 | H263 | H262 | 120.0° | 120.0° |
H012 | C01 | H011 | H013 | 120.0° | 120.0° |
H061 | C06 | C07 | H071 | 0.2° | 0.0° |
H161 | C16 | N25 | H251 | 62.3° | 60.8° |
H181 | C18 | C19 | H191 | 0.1° | 0.0° |