BYK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
C17 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
C18 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
C21 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
C23 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
C23 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
O26 | C25 | doub | 1.22Å | 1.23Å | |
C15 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.53Å | |
C24 | C25 | sing | 1.39Å | 1.45Å | |
C24 | C12 | doub | 1.38Å | 1.36Å | |
C25 | N27 | sing | 1.37Å | 1.42Å | |
O03 | C02 | doub | 1.21Å | 1.25Å | |
O01 | C02 | sing | 1.34Å | 1.24Å | |
C02 | C04 | sing | 1.51Å | 1.52Å | |
C13 | C12 | sing | 1.51Å | 1.52Å | |
C12 | C08 | sing | 1.39Å | 1.44Å | |
N27 | C04 | sing | 1.46Å | 1.47Å | |
N27 | C07 | sing | 1.36Å | 1.39Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C08 | C07 | doub | 1.39Å | 1.39Å | |
C08 | N09 | sing | 1.40Å | 1.43Å | |
C07 | S06 | sing | 1.77Å | 1.76Å | |
C05 | S06 | sing | 1.82Å | 1.82Å | |
N09 | C10 | sing | 1.47Å | 1.46Å | |
N09 | C11 | sing | 1.47Å | 1.47Å | |
O01 | H1 | sing | 0.97Å | 0.95Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
N09 | H091 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C20 | C19 | C18 | 120.0° | 119.7° |
C19 | C20 | C21 | 120.7° | 121.0° |
C20 | C19 | H191 | 120.0° | 120.1° |
C19 | C20 | H201 | 119.6° | 119.5° |
C19 | C18 | C17 | 120.9° | 121.3° |
C19 | C18 | C23 | 119.8° | 119.3° |
C18 | C19 | H191 | 120.0° | 120.2° |
C20 | C21 | C22 | 120.1° | 121.0° |
C21 | C20 | H201 | 119.7° | 119.5° |
C20 | C21 | H211 | 120.0° | 119.5° |
C18 | C17 | C16 | 119.5° | 119.6° |
C17 | C18 | C23 | 119.3° | 119.4° |
C18 | C17 | H171 | 120.2° | 120.2° |
C17 | C16 | C15 | 119.6° | 121.0° |
C17 | C16 | H161 | 120.2° | 119.5° |
C16 | C17 | H171 | 120.2° | 120.2° |
C18 | C23 | C22 | 118.6° | 119.4° |
C18 | C23 | C14 | 121.2° | 119.3° |
C21 | C22 | C23 | 120.8° | 119.7° |
C22 | C21 | H211 | 119.9° | 119.5° |
C21 | C22 | H221 | 119.6° | 120.2° |
C16 | C15 | C14 | 123.6° | 121.0° |
C16 | C15 | H151 | 118.2° | 119.5° |
C15 | C16 | H161 | 120.2° | 119.5° |
C22 | C23 | C14 | 120.2° | 121.3° |
C23 | C22 | H221 | 119.6° | 120.1° |
C23 | C14 | C15 | 116.7° | 119.6° |
C23 | C14 | C13 | 123.2° | 120.2° |
O26 | C25 | C24 | 121.9° | 119.1° |
O26 | C25 | N27 | 120.6° | 119.2° |
C15 | C14 | C13 | 120.0° | 120.2° |
C14 | C15 | H151 | 118.2° | 119.5° |
C14 | C13 | C12 | 113.6° | 109.5° |
C14 | C13 | H131 | 108.4° | 109.5° |
C14 | C13 | H132 | 108.4° | 109.5° |
C25 | C24 | C12 | 119.6° | 119.7° |
C24 | C25 | N27 | 117.5° | 121.7° |
C25 | C24 | H241 | 120.2° | 120.2° |
C24 | C12 | C13 | 121.6° | 120.8° |
C24 | C12 | C08 | 121.6° | 118.4° |
C12 | C24 | H241 | 120.2° | 120.1° |
C25 | N27 | C04 | 121.5° | 124.8° |
C25 | N27 | C07 | 122.1° | 118.6° |
O03 | C02 | O01 | 125.9° | 120.0° |
O03 | C02 | C04 | 115.5° | 120.0° |
O01 | C02 | C04 | 118.6° | 120.0° |
C02 | O01 | H1 | 109.5° | 117.0° |
C02 | C04 | N27 | 110.8° | 108.8° |
C02 | C04 | C05 | 111.4° | 108.8° |
C02 | C04 | H041 | 108.7° | 108.7° |
C13 | C12 | C08 | 116.8° | 120.8° |
C12 | C13 | H131 | 108.4° | 109.5° |
C12 | C13 | H132 | 108.4° | 109.4° |
C12 | C08 | C07 | 119.1° | 120.4° |
C12 | C08 | N09 | 121.8° | 119.8° |
C04 | N27 | C07 | 116.3° | 116.6° |
N27 | C04 | C05 | 107.9° | 112.9° |
N27 | C04 | H041 | 109.4° | 108.7° |
N27 | C07 | C08 | 120.1° | 121.3° |
N27 | C07 | S06 | 110.5° | 110.1° |
C04 | C05 | S06 | 106.1° | 104.2° |
C05 | C04 | H041 | 108.7° | 108.8° |
C04 | C05 | H052 | 110.3° | 110.5° |
C04 | C05 | H051 | 110.3° | 110.5° |
C07 | C08 | N09 | 119.2° | 119.8° |
C08 | C07 | S06 | 129.4° | 128.6° |
C08 | N09 | C10 | 115.2° | 109.5° |
C08 | N09 | C11 | 115.3° | 109.5° |
C08 | N09 | H091 | 104.7° | 109.4° |
C07 | S06 | C05 | 92.9° | 96.2° |
S06 | C05 | H052 | 110.3° | 110.5° |
S06 | C05 | H051 | 110.3° | 110.4° |
C10 | N09 | C11 | 111.5° | 109.5° |
N09 | C10 | H102 | 109.5° | 109.5° |
N09 | C10 | H101 | 109.5° | 109.5° |
N09 | C10 | H103 | 109.5° | 109.5° |
C10 | N09 | H091 | 104.4° | 109.5° |
N09 | C11 | H112 | 109.5° | 109.4° |
N09 | C11 | H113 | 109.5° | 109.4° |
N09 | C11 | H111 | 109.4° | 109.5° |
C11 | N09 | H091 | 104.3° | 109.5° |
H052 | C05 | H051 | 109.5° | 110.6° |
H102 | C10 | H101 | 109.5° | 109.4° |
H102 | C10 | H103 | 109.5° | 109.4° |
H101 | C10 | H103 | 109.5° | 109.4° |
H112 | C11 | H113 | 109.5° | 109.5° |
H112 | C11 | H111 | 109.5° | 109.5° |
H113 | C11 | H111 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C20 | C19 | C18 | H191 | 180.0° | 180.0° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 180.0° | 180.0° |
C20 | C19 | C18 | C23 | 0.0° | 0.2° |
C19 | C20 | C21 | C22 | 0.1° | 0.0° |
C19 | C20 | C21 | H211 | 179.9° | 180.0° |
C18 | C19 | C20 | C21 | 0.0° | 0.1° |
C19 | C18 | C17 | C23 | 179.9° | 179.8° |
C19 | C18 | C17 | C16 | 180.0° | 180.0° |
C19 | C18 | C23 | C22 | 0.0° | 0.5° |
C19 | C18 | C23 | C14 | 180.0° | 179.7° |
C19 | C18 | C17 | H171 | 0.0° | 0.3° |
C18 | C19 | C20 | H201 | 179.9° | 180.0° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.0° | 0.3° |
C21 | C20 | C19 | H191 | 179.9° | 179.9° |
C20 | C21 | C22 | H221 | 179.9° | 180.0° |
C18 | C17 | C16 | H171 | 180.0° | 179.7° |
C18 | C17 | C16 | C15 | 0.0° | 0.1° |
C17 | C18 | C23 | C22 | 180.0° | 179.7° |
C17 | C18 | C23 | C14 | 0.1° | 0.5° |
C18 | C17 | C16 | H161 | 180.0° | 180.0° |
C17 | C18 | C19 | H191 | 0.1° | 0.0° |
C16 | C17 | C18 | C23 | 0.1° | 0.2° |
C17 | C16 | C15 | H161 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 0.0° | 0.1° |
C17 | C16 | C15 | H151 | 179.9° | 180.0° |
C18 | C23 | C22 | C21 | 0.0° | 0.5° |
C18 | C23 | C22 | C14 | 180.0° | 179.2° |
C18 | C23 | C14 | C15 | 0.1° | 0.5° |
C18 | C23 | C14 | C13 | 180.0° | 179.8° |
C23 | C18 | C17 | H171 | 179.9° | 180.0° |
C23 | C18 | C19 | H191 | 180.0° | 179.8° |
C18 | C23 | C22 | H221 | 180.0° | 179.7° |
C21 | C22 | C23 | H221 | 180.0° | 179.8° |
C21 | C22 | C23 | C14 | 180.0° | 179.7° |
C22 | C21 | C20 | H201 | 179.9° | 180.0° |
C16 | C15 | C14 | C23 | 0.1° | 0.2° |
C16 | C15 | C14 | H151 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 180.0° | 179.9° |
C15 | C16 | C17 | H171 | 179.9° | 179.7° |
C22 | C23 | C14 | C15 | 180.0° | 179.7° |
C22 | C23 | C14 | C13 | 0.1° | 0.6° |
C23 | C22 | C21 | H211 | 180.0° | 179.7° |
C23 | C14 | C15 | C13 | 179.9° | 179.8° |
C23 | C14 | C13 | C12 | 75.7° | 78.4° |
C23 | C14 | C13 | H131 | 163.7° | 41.6° |
C23 | C14 | C13 | H132 | 44.9° | 161.6° |
C23 | C14 | C15 | H151 | 179.9° | 179.8° |
C14 | C23 | C22 | H221 | 0.1° | 0.5° |
O26 | C25 | C24 | N27 | 180.0° | 180.0° |
O26 | C25 | C24 | C12 | 180.0° | 179.9° |
O26 | C25 | N27 | C04 | 1.5° | 0.0° |
O26 | C25 | N27 | C07 | 180.0° | 180.0° |
O26 | C25 | C24 | H241 | 0.0° | 0.0° |
C15 | C14 | C13 | C12 | 104.4° | 101.3° |
C15 | C14 | C13 | H131 | 16.2° | 138.6° |
C15 | C14 | C13 | H132 | 135.0° | 18.6° |
C14 | C15 | C16 | H161 | 180.0° | 180.0° |
C14 | C13 | C12 | C24 | 0.0° | 7.2° |
C14 | C13 | C12 | H131 | 120.6° | 120.0° |
C14 | C13 | C12 | H132 | 120.6° | 120.0° |
C14 | C13 | C12 | C08 | 179.9° | 172.8° |
C14 | C13 | H131 | H132 | 118.1° | 120.0° |
C13 | C14 | C15 | H151 | 0.0° | 0.0° |
C25 | C24 | C12 | H241 | 180.0° | 179.9° |
C25 | C24 | C12 | C13 | 180.0° | 180.0° |
C25 | C24 | C12 | C08 | 0.1° | 0.1° |
C24 | C25 | N27 | C04 | 178.5° | 180.0° |
C24 | C25 | N27 | C07 | 0.0° | 0.0° |
C12 | C24 | C25 | N27 | 0.0° | 0.0° |
C24 | C12 | C13 | C08 | 179.9° | 180.0° |
C24 | C12 | C08 | C07 | 0.1° | 0.1° |
C24 | C12 | C08 | N09 | 180.0° | 180.0° |
C24 | C12 | C13 | H131 | 120.7° | 112.8° |
C24 | C12 | C13 | H132 | 120.6° | 127.2° |
C25 | N27 | C04 | C02 | 75.2° | 59.1° |
C25 | N27 | C04 | C07 | 178.6° | 180.0° |
C25 | N27 | C04 | C05 | 162.6° | 180.0° |
C25 | N27 | C07 | C08 | 0.1° | 0.0° |
C25 | N27 | C07 | S06 | 180.0° | 180.0° |
C25 | N27 | C04 | H041 | 44.6° | 59.2° |
N27 | C25 | C24 | H241 | 180.0° | 179.9° |
O03 | C02 | O01 | C04 | 180.0° | 179.9° |
O03 | C02 | C04 | N27 | 9.5° | 4.8° |
O03 | C02 | C04 | C05 | 110.6° | 118.5° |
O03 | C02 | O01 | H1 | 0.0° | 0.1° |
O03 | C02 | C04 | H041 | 129.7° | 123.1° |
O01 | C02 | C04 | N27 | 170.5° | 175.2° |
O01 | C02 | C04 | C05 | 69.4° | 61.4° |
O01 | C02 | C04 | H041 | 50.2° | 57.0° |
C02 | C04 | N27 | C05 | 122.2° | 120.9° |
C02 | C04 | N27 | H041 | 119.8° | 118.3° |
C02 | C04 | N27 | C07 | 106.2° | 120.9° |
C02 | C04 | C05 | H041 | 119.7° | 118.3° |
C02 | C04 | C05 | S06 | 97.0° | 120.9° |
C04 | C02 | O01 | H1 | 180.0° | 180.0° |
C02 | C04 | C05 | H052 | 22.4° | 2.2° |
C02 | C04 | C05 | H051 | 143.5° | 120.4° |
C13 | C12 | C08 | C07 | 179.9° | 180.0° |
C13 | C12 | C08 | N09 | 0.1° | 0.0° |
C12 | C13 | H131 | H132 | 118.1° | 120.0° |
C13 | C12 | C24 | H241 | 0.0° | 0.1° |
C12 | C08 | C07 | N27 | 0.1° | 0.0° |
C12 | C08 | C07 | N09 | 179.8° | 180.0° |
C12 | C08 | C07 | S06 | 180.0° | 180.0° |
C12 | C08 | N09 | C10 | 103.3° | 66.4° |
C12 | C08 | N09 | C11 | 124.6° | 53.6° |
C08 | C12 | C13 | H131 | 59.3° | 67.2° |
C08 | C12 | C13 | H132 | 59.5° | 52.8° |
C08 | C12 | C24 | H241 | 179.9° | 180.0° |
C12 | C08 | N09 | H091 | 10.7° | 173.6° |
N27 | C04 | C05 | H041 | 118.5° | 120.8° |
C04 | N27 | C07 | C08 | 178.5° | 180.0° |
C04 | N27 | C07 | S06 | 1.4° | 0.0° |
N27 | C04 | C05 | S06 | 24.8° | 0.0° |
N27 | C04 | C05 | H052 | 144.3° | 118.7° |
N27 | C04 | C05 | H051 | 94.7° | 118.6° |
C07 | N27 | C04 | C05 | 15.9° | 0.0° |
N27 | C07 | C08 | S06 | 179.9° | 180.0° |
N27 | C07 | C08 | N09 | 179.9° | 180.0° |
N27 | C07 | S06 | C05 | 14.6° | 0.0° |
C07 | N27 | C04 | H041 | 134.0° | 120.8° |
C04 | C05 | S06 | C07 | 22.7° | 0.0° |
C04 | C05 | S06 | H052 | 119.5° | 118.7° |
C04 | C05 | S06 | H051 | 119.5° | 118.7° |
C04 | C05 | H052 | H051 | 121.5° | 122.6° |
C08 | C07 | S06 | C05 | 165.4° | 180.0° |
C07 | C08 | N09 | C10 | 76.5° | 113.5° |
C07 | C08 | N09 | C11 | 55.6° | 126.5° |
C07 | C08 | N09 | H091 | 169.5° | 6.5° |
N09 | C08 | C07 | S06 | 0.1° | 0.0° |
C08 | N09 | C10 | C11 | 133.9° | 120.0° |
C08 | N09 | C10 | H091 | 114.1° | 119.9° |
C08 | N09 | C11 | H091 | 114.2° | 119.9° |
C08 | N09 | C10 | H102 | 180.0° | 85.1° |
C08 | N09 | C10 | H101 | 60.0° | 154.9° |
C08 | N09 | C10 | H103 | 60.0° | 34.9° |
C08 | N09 | C11 | H112 | 180.0° | 34.6° |
C08 | N09 | C11 | H113 | 60.0° | 154.6° |
C08 | N09 | C11 | H111 | 60.0° | 85.4° |
C07 | S06 | C05 | H052 | 142.2° | 118.7° |
C07 | S06 | C05 | H051 | 96.7° | 118.7° |
S06 | C05 | C04 | H041 | 143.3° | 120.8° |
S06 | C05 | H052 | H051 | 121.6° | 122.6° |
C10 | N09 | C11 | H091 | 112.0° | 120.1° |
N09 | C10 | H102 | H101 | 120.0° | 120.0° |
N09 | C10 | H102 | H103 | 120.0° | 120.0° |
N09 | C10 | H101 | H103 | 120.0° | 120.1° |
C10 | N09 | C11 | H112 | 46.2° | 154.6° |
C10 | N09 | C11 | H113 | 73.8° | 85.4° |
C10 | N09 | C11 | H111 | 166.2° | 34.6° |
C11 | N09 | C10 | H102 | 46.1° | 34.9° |
C11 | N09 | C10 | H101 | 166.1° | 85.1° |
C11 | N09 | C10 | H103 | 73.9° | 154.9° |
N09 | C11 | H112 | H113 | 120.1° | 120.0° |
N09 | C11 | H112 | H111 | 120.0° | 120.0° |
N09 | C11 | H113 | H111 | 120.0° | 120.0° |
H041 | C04 | C05 | H052 | 97.3° | 120.6° |
H041 | C04 | C05 | H051 | 23.8° | 2.1° |
H102 | C10 | H101 | H103 | 120.0° | 119.9° |
H102 | C10 | N09 | H091 | 65.9° | 155.0° |
H101 | C10 | N09 | H091 | 54.1° | 35.0° |
H103 | C10 | N09 | H091 | 174.1° | 85.0° |
H112 | C11 | H113 | H111 | 120.0° | 120.0° |
H112 | C11 | N09 | H091 | 65.8° | 85.3° |
H113 | C11 | N09 | H091 | 174.1° | 34.6° |
H111 | C11 | N09 | H091 | 54.2° | 154.6° |
H151 | C15 | C16 | H161 | 0.1° | 0.1° |
H161 | C16 | C17 | H171 | 0.1° | 0.2° |
H191 | C19 | C20 | H201 | 0.1° | 0.0° |
H201 | C20 | C21 | H211 | 0.1° | 0.0° |
H211 | C21 | C22 | H221 | 0.1° | 0.0° |