9BM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.49Å | |
C02 | N01 | doub | 1.30Å | 1.30Å | Aromatic |
C02 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
N01 | O01 | sing | 1.21Å | 1.42Å | Aromatic |
O01 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
C03 | C04 | sing | 1.51Å | 1.48Å | |
C03 | C05 | doub | 1.37Å | 1.36Å | Aromatic |
C05 | C06 | sing | 1.48Å | 1.48Å | |
C06 | C07 | sing | 1.41Å | 1.40Å | Aromatic |
C06 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
C07 | O05 | sing | 1.36Å | 1.35Å | |
C07 | N07 | doub | 1.31Å | 1.30Å | Aromatic |
C09 | C10 | doub | 1.42Å | 1.43Å | Aromatic |
C09 | C23 | sing | 1.41Å | 1.44Å | Aromatic |
C09 | N07 | sing | 1.34Å | 1.37Å | Aromatic |
C10 | N02 | sing | 1.38Å | 1.39Å | |
C10 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
N02 | C11 | sing | 1.40Å | 1.42Å | |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.55Å | |
C17 | C18 | sing | 1.53Å | 1.54Å | |
C17 | C19 | sing | 1.53Å | 1.53Å | |
C17 | C20 | sing | 1.53Å | 1.53Å | |
C21 | C22 | doub | 1.41Å | 1.40Å | Aromatic |
C21 | C1 | sing | 1.47Å | 1.49Å | |
C22 | N1 | sing | 1.31Å | 1.31Å | Aromatic |
N1 | C23 | doub | 1.34Å | 1.37Å | Aromatic |
C23 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
C1 | O02 | sing | 1.35Å | 1.23Å | |
C1 | O1 | doub | 1.22Å | 1.30Å | |
C00 | O05 | sing | 1.43Å | 1.43Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H043 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
N02 | H02 | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H183 | sing | 1.09Å | 1.10Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å | |
C19 | H193 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H203 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
O02 | HA | sing | 0.97Å | 0.95Å | |
C00 | H001 | sing | 1.09Å | 1.10Å | |
C00 | H002 | sing | 1.09Å | 1.10Å | |
C00 | H003 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | N01 | 119.2° | 126.9° |
C01 | C02 | C05 | 129.9° | 126.9° |
C02 | C01 | H011 | 109.5° | 109.5° |
C02 | C01 | H012 | 109.5° | 109.5° |
C02 | C01 | H013 | 109.4° | 109.5° |
N01 | C02 | C05 | 110.9° | 106.2° |
C02 | N01 | O01 | 106.1° | 112.0° |
C02 | C05 | C03 | 105.1° | 103.6° |
C02 | C05 | C06 | 127.8° | 128.2° |
N01 | O01 | C03 | 108.2° | 111.9° |
O01 | C03 | C04 | 116.2° | 126.9° |
O01 | C03 | C05 | 109.6° | 106.3° |
C04 | C03 | C05 | 134.2° | 126.9° |
C03 | C04 | H041 | 109.5° | 109.5° |
C03 | C04 | H042 | 109.5° | 109.4° |
C03 | C04 | H043 | 109.5° | 109.4° |
C03 | C05 | C06 | 127.0° | 128.2° |
C05 | C06 | C07 | 119.9° | 120.3° |
C05 | C06 | C24 | 120.9° | 120.2° |
C07 | C06 | C24 | 119.3° | 119.5° |
C06 | C07 | O05 | 113.0° | 119.4° |
C06 | C07 | N07 | 128.3° | 121.2° |
C06 | C24 | C23 | 115.6° | 118.2° |
C06 | C24 | H24 | 122.2° | 120.9° |
O05 | C07 | N07 | 118.7° | 119.4° |
C07 | O05 | C00 | 117.5° | 117.0° |
C07 | N07 | C09 | 114.1° | 121.6° |
C10 | C09 | C23 | 119.4° | 118.7° |
C10 | C09 | N07 | 118.7° | 120.7° |
C09 | C10 | N02 | 121.4° | 121.0° |
C09 | C10 | C21 | 117.1° | 117.9° |
C23 | C09 | N07 | 121.9° | 120.6° |
C09 | C23 | N1 | 121.5° | 120.5° |
C09 | C23 | C24 | 120.8° | 118.8° |
N02 | C10 | C21 | 121.5° | 121.1° |
C10 | N02 | C11 | 128.9° | 120.0° |
C10 | N02 | H02 | 115.6° | 120.0° |
C10 | C21 | C22 | 118.3° | 119.3° |
C10 | C21 | C1 | 123.1° | 120.4° |
N02 | C11 | C12 | 118.8° | 120.1° |
N02 | C11 | C16 | 121.8° | 120.1° |
C11 | N02 | H02 | 115.5° | 120.0° |
C12 | C11 | C16 | 119.4° | 119.8° |
C11 | C12 | C13 | 120.4° | 120.0° |
C11 | C12 | H12 | 119.8° | 120.0° |
C11 | C16 | C15 | 118.2° | 119.9° |
C11 | C16 | C17 | 123.4° | 120.0° |
C12 | C13 | C14 | 120.5° | 120.1° |
C13 | C12 | H12 | 119.8° | 120.1° |
C12 | C13 | H13 | 119.7° | 120.0° |
C13 | C14 | C15 | 120.5° | 120.1° |
C14 | C13 | H13 | 119.8° | 120.0° |
C13 | C14 | H14 | 119.8° | 119.9° |
C14 | C15 | C16 | 121.1° | 120.1° |
C15 | C14 | H14 | 119.8° | 119.9° |
C14 | C15 | H15 | 119.4° | 120.0° |
C15 | C16 | C17 | 118.5° | 120.0° |
C16 | C15 | H15 | 119.5° | 119.9° |
C16 | C17 | C18 | 111.6° | 109.5° |
C16 | C17 | C19 | 110.2° | 109.5° |
C16 | C17 | C20 | 113.6° | 109.5° |
C18 | C17 | C19 | 107.4° | 109.5° |
C18 | C17 | C20 | 105.9° | 109.4° |
C17 | C18 | H181 | 109.5° | 109.5° |
C17 | C18 | H182 | 109.4° | 109.5° |
C17 | C18 | H183 | 109.5° | 109.4° |
C19 | C17 | C20 | 107.8° | 109.5° |
C17 | C19 | H191 | 109.5° | 109.5° |
C17 | C19 | H192 | 109.5° | 109.5° |
C17 | C19 | H193 | 109.5° | 109.5° |
C17 | C20 | H201 | 109.5° | 109.4° |
C17 | C20 | H202 | 109.5° | 109.5° |
C17 | C20 | H203 | 109.5° | 109.5° |
C22 | C21 | C1 | 118.6° | 120.3° |
C21 | C22 | N1 | 126.3° | 121.5° |
C21 | C22 | H22 | 116.8° | 119.2° |
C21 | C1 | O02 | 121.2° | 120.0° |
C21 | C1 | O1 | 115.7° | 120.0° |
C22 | N1 | C23 | 117.4° | 122.0° |
N1 | C22 | H22 | 116.8° | 119.3° |
N1 | C23 | C24 | 117.7° | 120.6° |
C23 | C24 | H24 | 122.2° | 120.9° |
O02 | C1 | O1 | 123.1° | 120.0° |
C1 | O02 | HA | 109.5° | 117.0° |
O05 | C00 | H001 | 109.5° | 109.5° |
O05 | C00 | H002 | 109.5° | 109.5° |
O05 | C00 | H003 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.4° |
H012 | C01 | H013 | 109.5° | 109.5° |
H041 | C04 | H042 | 109.5° | 109.5° |
H041 | C04 | H043 | 109.5° | 109.5° |
H042 | C04 | H043 | 109.4° | 109.5° |
H181 | C18 | H182 | 109.4° | 109.5° |
H181 | C18 | H183 | 109.5° | 109.5° |
H182 | C18 | H183 | 109.5° | 109.4° |
H191 | C19 | H192 | 109.4° | 109.4° |
H191 | C19 | H193 | 109.5° | 109.5° |
H192 | C19 | H193 | 109.5° | 109.5° |
H201 | C20 | H202 | 109.5° | 109.5° |
H201 | C20 | H203 | 109.4° | 109.5° |
H202 | C20 | H203 | 109.5° | 109.5° |
H001 | C00 | H002 | 109.5° | 109.4° |
H001 | C00 | H003 | 109.5° | 109.5° |
H002 | C00 | H003 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | N01 | C05 | 179.8° | 179.8° |
C01 | C02 | N01 | O01 | 180.0° | 180.0° |
C01 | C02 | C05 | C03 | 179.7° | 179.8° |
C01 | C02 | C05 | C06 | 0.7° | 0.1° |
C02 | C01 | H011 | H012 | 120.0° | 120.1° |
C02 | C01 | H011 | H013 | 120.0° | 120.0° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C02 | N01 | O01 | C03 | 0.3° | 0.0° |
N01 | C02 | C05 | C03 | 0.6° | 0.4° |
N01 | C02 | C05 | C06 | 179.1° | 179.7° |
N01 | C02 | C01 | H011 | 0.0° | 90.0° |
N01 | C02 | C01 | H012 | 120.0° | 150.0° |
N01 | C02 | C01 | H013 | 120.0° | 30.0° |
C05 | C02 | N01 | O01 | 0.2° | 0.3° |
C02 | C05 | C03 | O01 | 0.7° | 0.4° |
C02 | C05 | C03 | C04 | 179.9° | 179.9° |
C02 | C05 | C03 | C06 | 179.7° | 179.9° |
C02 | C05 | C06 | C07 | 120.6° | 89.9° |
C02 | C05 | C06 | C24 | 59.3° | 89.8° |
C05 | C02 | C01 | H011 | 179.7° | 90.3° |
C05 | C02 | C01 | H012 | 59.7° | 29.8° |
C05 | C02 | C01 | H013 | 60.3° | 149.8° |
N01 | O01 | C03 | C04 | 180.0° | 179.9° |
N01 | O01 | C03 | C05 | 0.6° | 0.2° |
O01 | C03 | C04 | C05 | 179.2° | 179.7° |
O01 | C03 | C05 | C06 | 178.9° | 179.7° |
O01 | C03 | C04 | H041 | 0.0° | 0.0° |
O01 | C03 | C04 | H042 | 120.0° | 120.0° |
O01 | C03 | C04 | H043 | 120.0° | 120.0° |
C04 | C03 | C05 | C06 | 0.3° | 0.0° |
C03 | C04 | H041 | H042 | 120.0° | 120.0° |
C03 | C04 | H041 | H043 | 120.0° | 119.9° |
C03 | C04 | H042 | H043 | 120.0° | 120.0° |
C03 | C05 | C06 | C07 | 59.0° | 90.2° |
C03 | C05 | C06 | C24 | 121.1° | 90.1° |
C05 | C03 | C04 | H041 | 179.2° | 179.7° |
C05 | C03 | C04 | H042 | 60.8° | 59.7° |
C05 | C03 | C04 | H043 | 59.1° | 60.3° |
C05 | C06 | C07 | C24 | 179.9° | 179.7° |
C05 | C06 | C07 | O05 | 0.3° | 0.1° |
C05 | C06 | C07 | N07 | 180.0° | 180.0° |
C05 | C06 | C24 | C23 | 180.0° | 180.0° |
C05 | C06 | C24 | H24 | 0.1° | 0.0° |
C06 | C07 | O05 | N07 | 179.7° | 179.9° |
C06 | C07 | N07 | C09 | 0.1° | 0.1° |
C07 | C06 | C24 | C23 | 0.1° | 0.3° |
C06 | C07 | O05 | C00 | 153.5° | 174.1° |
C07 | C06 | C24 | H24 | 179.9° | 179.7° |
C24 | C06 | C07 | O05 | 179.5° | 179.8° |
C24 | C06 | C07 | N07 | 0.1° | 0.3° |
C06 | C24 | C23 | C09 | 0.2° | 0.1° |
C06 | C24 | C23 | N1 | 180.0° | 180.0° |
C06 | C24 | C23 | H24 | 180.0° | 180.0° |
O05 | C07 | N07 | C09 | 179.5° | 180.0° |
C07 | O05 | C00 | H001 | 180.0° | 52.7° |
C07 | O05 | C00 | H002 | 60.0° | 67.3° |
C07 | O05 | C00 | H003 | 60.0° | 172.7° |
C07 | N07 | C09 | C10 | 179.4° | 180.0° |
C07 | N07 | C09 | C23 | 0.2° | 0.1° |
N07 | C07 | O05 | C00 | 26.8° | 6.0° |
C10 | C09 | C23 | N07 | 179.2° | 179.9° |
C09 | C10 | N02 | C21 | 177.0° | 179.9° |
C09 | C10 | N02 | C11 | 29.3° | 26.9° |
C09 | C10 | C21 | C22 | 1.1° | 0.1° |
C09 | C10 | C21 | C1 | 179.8° | 180.0° |
C10 | C09 | C23 | N1 | 0.8° | 0.1° |
C10 | C09 | C23 | C24 | 179.4° | 180.0° |
C09 | C10 | N02 | H02 | 150.7° | 153.0° |
C23 | C09 | C10 | N02 | 178.3° | 180.0° |
C23 | C09 | C10 | C21 | 1.2° | 0.1° |
C09 | C23 | N1 | C22 | 0.3° | 0.0° |
C09 | C23 | N1 | C24 | 179.9° | 180.0° |
C09 | C23 | C24 | H24 | 179.9° | 179.9° |
N07 | C09 | C10 | N02 | 2.5° | 0.1° |
N07 | C09 | C10 | C21 | 179.7° | 179.8° |
N07 | C09 | C23 | N1 | 179.9° | 179.8° |
N07 | C09 | C23 | C24 | 0.2° | 0.1° |
C10 | N02 | C11 | H02 | 180.0° | 179.9° |
C10 | N02 | C11 | C12 | 71.7° | 105.0° |
C10 | N02 | C11 | C16 | 109.9° | 74.7° |
N02 | C10 | C21 | C22 | 178.3° | 180.0° |
N02 | C10 | C21 | C1 | 3.0° | 0.1° |
C21 | C10 | N02 | C11 | 153.6° | 153.0° |
C10 | C21 | C22 | C1 | 178.8° | 179.9° |
C10 | C21 | C22 | N1 | 0.7° | 0.0° |
C10 | C21 | C1 | O02 | 2.8° | 174.6° |
C10 | C21 | C1 | O1 | 178.2° | 5.4° |
C21 | C10 | N02 | H02 | 26.3° | 27.1° |
C10 | C21 | C22 | H22 | 179.3° | 180.0° |
N02 | C11 | C12 | C16 | 178.5° | 179.7° |
N02 | C11 | C12 | C13 | 179.1° | 180.0° |
N02 | C11 | C16 | C15 | 178.5° | 179.8° |
N02 | C11 | C16 | C17 | 0.3° | 0.0° |
N02 | C11 | C12 | H12 | 0.9° | 0.1° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.7° | 0.1° |
C12 | C11 | C16 | C15 | 0.0° | 0.5° |
C12 | C11 | C16 | C17 | 178.8° | 179.7° |
C12 | C11 | N02 | H02 | 108.3° | 75.0° |
C11 | C12 | C13 | H13 | 179.3° | 180.0° |
C16 | C11 | C12 | C13 | 0.6° | 0.3° |
C11 | C16 | C15 | C14 | 0.6° | 0.5° |
C11 | C16 | C15 | C17 | 178.9° | 179.8° |
C11 | C16 | C17 | C18 | 161.0° | 173.2° |
C11 | C16 | C17 | C19 | 79.7° | 53.2° |
C11 | C16 | C17 | C20 | 41.3° | 66.8° |
C16 | C11 | N02 | H02 | 70.1° | 105.3° |
C16 | C11 | C12 | H12 | 179.4° | 179.8° |
C11 | C16 | C15 | H15 | 179.5° | 179.7° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.1° | 0.1° |
C12 | C13 | C14 | H14 | 179.9° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.6° | 0.3° |
C14 | C13 | C12 | H12 | 179.3° | 180.0° |
C13 | C14 | C15 | H15 | 179.5° | 180.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.7° |
C14 | C15 | C16 | C17 | 179.4° | 179.7° |
C15 | C14 | C13 | H13 | 179.9° | 180.0° |
C15 | C16 | C17 | C18 | 20.2° | 6.6° |
C15 | C16 | C17 | C19 | 99.1° | 126.6° |
C15 | C16 | C17 | C20 | 139.9° | 113.4° |
C16 | C15 | C14 | H14 | 179.4° | 179.8° |
C16 | C17 | C18 | C19 | 120.9° | 120.0° |
C16 | C17 | C18 | C20 | 124.1° | 120.0° |
C16 | C17 | C19 | C20 | 124.5° | 120.0° |
C17 | C16 | C15 | H15 | 0.6° | 0.0° |
C16 | C17 | C18 | H181 | 180.0° | 60.0° |
C16 | C17 | C18 | H182 | 60.0° | 180.0° |
C16 | C17 | C18 | H183 | 60.0° | 60.0° |
C16 | C17 | C19 | H191 | 180.0° | 67.8° |
C16 | C17 | C19 | H192 | 60.0° | 172.3° |
C16 | C17 | C19 | H193 | 60.0° | 52.3° |
C16 | C17 | C20 | H201 | 180.0° | 90.6° |
C16 | C17 | C20 | H202 | 60.0° | 149.3° |
C16 | C17 | C20 | H203 | 60.0° | 29.3° |
C18 | C17 | C19 | C20 | 113.8° | 120.0° |
C17 | C18 | H181 | H182 | 120.0° | 120.1° |
C17 | C18 | H181 | H183 | 120.0° | 120.0° |
C17 | C18 | H182 | H183 | 120.0° | 120.0° |
C18 | C17 | C19 | H191 | 58.2° | 52.2° |
C18 | C17 | C19 | H192 | 61.7° | 67.7° |
C18 | C17 | C19 | H193 | 178.3° | 172.3° |
C18 | C17 | C20 | H201 | 57.1° | 149.4° |
C18 | C17 | C20 | H202 | 177.2° | 29.4° |
C18 | C17 | C20 | H203 | 62.8° | 90.7° |
C19 | C17 | C18 | H181 | 59.1° | 180.0° |
C19 | C17 | C18 | H182 | 179.1° | 60.0° |
C19 | C17 | C18 | H183 | 60.9° | 60.0° |
C17 | C19 | H191 | H192 | 120.0° | 120.0° |
C17 | C19 | H191 | H193 | 120.0° | 120.1° |
C17 | C19 | H192 | H193 | 120.0° | 120.1° |
C19 | C17 | C20 | H201 | 57.7° | 29.4° |
C19 | C17 | C20 | H202 | 62.4° | 90.7° |
C19 | C17 | C20 | H203 | 177.6° | 149.3° |
C20 | C17 | C18 | H181 | 55.9° | 60.0° |
C20 | C17 | C18 | H182 | 64.1° | 60.0° |
C20 | C17 | C18 | H183 | 175.9° | 180.0° |
C20 | C17 | C19 | H191 | 55.5° | 172.2° |
C20 | C17 | C19 | H192 | 175.5° | 52.3° |
C20 | C17 | C19 | H193 | 64.5° | 67.7° |
C17 | C20 | H201 | H202 | 120.1° | 120.0° |
C17 | C20 | H201 | H203 | 120.0° | 119.9° |
C17 | C20 | H202 | H203 | 120.0° | 120.0° |
C21 | C22 | N1 | H22 | 180.0° | 180.0° |
C21 | C22 | N1 | C23 | 0.3° | 0.0° |
C22 | C21 | C1 | O02 | 175.9° | 5.5° |
C22 | C21 | C1 | O1 | 3.0° | 174.5° |
C1 | C21 | C22 | N1 | 179.5° | 180.0° |
C21 | C1 | O02 | O1 | 178.9° | 180.0° |
C1 | C21 | C22 | H22 | 0.5° | 0.1° |
C21 | C1 | O02 | HA | 178.9° | 180.0° |
C22 | N1 | C23 | C24 | 179.9° | 180.0° |
N1 | C23 | C24 | H24 | 0.0° | 0.1° |
C23 | N1 | C22 | H22 | 179.7° | 180.0° |
O1 | C1 | O02 | HA | 0.0° | 0.0° |
O05 | C00 | H001 | H002 | 120.0° | 120.0° |
O05 | C00 | H001 | H003 | 120.0° | 120.0° |
O05 | C00 | H002 | H003 | 120.0° | 120.0° |
H011 | C01 | H012 | H013 | 120.0° | 119.9° |
H041 | C04 | H042 | H043 | 120.0° | 120.0° |
H12 | C12 | C13 | H13 | 0.7° | 0.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.0° |
H14 | C14 | C15 | H15 | 0.5° | 0.0° |
H181 | C18 | H182 | H183 | 120.0° | 120.0° |
H191 | C19 | H192 | H193 | 120.0° | 120.0° |
H201 | C20 | H202 | H203 | 119.9° | 120.0° |
H001 | C00 | H002 | H003 | 120.0° | 119.9° |