0AW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
N01 | C02 | sing | 1.38Å | 1.45Å | |
C07 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
C07 | C06 | sing | 1.48Å | 1.53Å | |
C05 | C06 | sing | 1.39Å | 1.52Å | Aromatic |
C05 | C04 | doub | 1.35Å | 1.43Å | Aromatic |
C02 | C04 | sing | 1.47Å | 1.50Å | |
C02 | N03 | doub | 1.31Å | 1.24Å | |
C06 | C13 | doub | 1.35Å | 1.43Å | Aromatic |
C04 | S27 | sing | 1.76Å | 1.62Å | Aromatic |
C13 | S27 | sing | 1.71Å | 1.64Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.52Å | |
C14 | N15 | sing | 1.46Å | 1.44Å | |
N15 | C16 | sing | 1.35Å | 1.43Å | |
O26 | C16 | doub | 1.22Å | 1.19Å | |
C16 | C17 | sing | 1.48Å | 1.53Å | |
C17 | C25 | doub | 1.40Å | 1.37Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.34Å | Aromatic |
C18 | C19 | doub | 1.37Å | 1.45Å | Aromatic |
C24 | C23 | doub | 1.40Å | 1.36Å | Aromatic |
C19 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C19 | C20 | sing | 1.52Å | 1.47Å | |
C23 | O22 | sing | 1.36Å | 1.46Å | |
C20 | C21 | sing | 1.55Å | 1.45Å | |
O22 | C21 | sing | 1.44Å | 1.40Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C24 | H241 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
N01 | H011 | sing | 0.97Å | 1.00Å | |
N03 | H031 | sing | 0.97Å | 1.00Å | |
N15 | H151 | sing | 0.97Å | 1.00Å | |
N01 | H1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C09 | C08 | 119.1° | 120.1° |
C09 | C10 | C11 | 120.2° | 120.3° |
C09 | C10 | H101 | 119.9° | 119.9° |
C10 | C09 | H091 | 120.5° | 119.9° |
C09 | C08 | C07 | 120.3° | 119.9° |
C09 | C08 | H081 | 119.9° | 120.1° |
C08 | C09 | H091 | 120.5° | 120.0° |
C10 | C11 | C12 | 120.6° | 120.1° |
C11 | C10 | H101 | 119.9° | 119.8° |
C10 | C11 | H111 | 119.7° | 120.0° |
C08 | C07 | C12 | 120.4° | 119.7° |
C08 | C07 | C06 | 115.7° | 120.1° |
C07 | C08 | H081 | 119.8° | 120.0° |
C11 | C12 | C07 | 119.4° | 119.9° |
C12 | C11 | H111 | 119.7° | 119.9° |
C11 | C12 | H121 | 120.3° | 120.1° |
N01 | C02 | C04 | 119.5° | 120.0° |
N01 | C02 | N03 | 123.8° | 120.0° |
C02 | N01 | H011 | 120.0° | 120.0° |
C02 | N01 | H1 | 120.0° | 120.0° |
C12 | C07 | C06 | 123.9° | 120.1° |
C07 | C12 | H121 | 120.3° | 120.1° |
C07 | C06 | C05 | 122.0° | 122.7° |
C07 | C06 | C13 | 128.5° | 122.7° |
C06 | C05 | C04 | 109.0° | 113.5° |
C05 | C06 | C13 | 109.4° | 114.6° |
C06 | C05 | H051 | 125.5° | 123.2° |
C05 | C04 | C02 | 122.5° | 125.2° |
C05 | C04 | S27 | 112.2° | 109.6° |
C04 | C05 | H051 | 125.5° | 123.3° |
C04 | C02 | N03 | 116.7° | 120.0° |
C02 | C04 | S27 | 125.2° | 125.2° |
C02 | N03 | H031 | 112.0° | 119.9° |
C06 | C13 | S27 | 111.5° | 110.7° |
C06 | C13 | C14 | 124.0° | 124.7° |
C04 | S27 | C13 | 97.8° | 91.7° |
S27 | C13 | C14 | 124.5° | 124.6° |
C13 | C14 | N15 | 108.6° | 109.5° |
C13 | C14 | H141 | 109.7° | 109.4° |
C13 | C14 | H142 | 109.7° | 109.5° |
C14 | N15 | C16 | 116.7° | 120.0° |
N15 | C14 | H141 | 109.7° | 109.5° |
N15 | C14 | H142 | 109.7° | 109.5° |
C14 | N15 | H151 | 121.7° | 120.0° |
N15 | C16 | O26 | 118.8° | 120.0° |
N15 | C16 | C17 | 128.1° | 120.0° |
C16 | N15 | H151 | 121.6° | 120.0° |
O26 | C16 | C17 | 113.1° | 120.0° |
C16 | C17 | C25 | 102.8° | 120.2° |
C16 | C17 | C18 | 136.1° | 120.2° |
C25 | C17 | C18 | 121.1° | 119.5° |
C17 | C25 | C24 | 124.4° | 120.2° |
C17 | C25 | H251 | 117.8° | 120.0° |
C17 | C18 | C19 | 113.6° | 119.8° |
C17 | C18 | H181 | 123.2° | 120.1° |
C25 | C24 | C23 | 117.0° | 120.4° |
C25 | C24 | H241 | 121.5° | 119.8° |
C24 | C25 | H251 | 117.8° | 119.8° |
C18 | C19 | C23 | 121.7° | 120.9° |
C18 | C19 | C20 | 136.8° | 132.1° |
C19 | C18 | H181 | 123.2° | 120.1° |
C24 | C23 | C19 | 122.2° | 119.2° |
C24 | C23 | O22 | 122.7° | 129.7° |
C23 | C24 | H241 | 121.5° | 119.8° |
C23 | C19 | C20 | 101.5° | 107.0° |
C19 | C23 | O22 | 115.1° | 111.1° |
C19 | C20 | C21 | 111.0° | 101.9° |
C19 | C20 | H202 | 109.1° | 110.9° |
C19 | C20 | H201 | 109.1° | 111.0° |
C23 | O22 | C21 | 104.6° | 109.2° |
C20 | C21 | O22 | 106.9° | 102.8° |
C21 | C20 | H202 | 109.1° | 110.9° |
C21 | C20 | H201 | 109.1° | 111.0° |
C20 | C21 | H212 | 110.1° | 110.7° |
C20 | C21 | H211 | 110.1° | 110.8° |
O22 | C21 | H212 | 110.1° | 110.7° |
O22 | C21 | H211 | 110.1° | 110.9° |
H202 | C20 | H201 | 109.5° | 110.8° |
H212 | C21 | H211 | 109.5° | 110.7° |
H141 | C14 | H142 | 109.5° | 109.5° |
H011 | N01 | H1 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C09 | C08 | H091 | 180.0° | 179.9° |
C09 | C10 | C11 | H101 | 180.0° | 179.7° |
C10 | C09 | C08 | C07 | 0.3° | 0.5° |
C09 | C10 | C11 | C12 | 1.0° | 0.3° |
C10 | C09 | C08 | H081 | 179.7° | 179.7° |
C09 | C10 | C11 | H111 | 179.1° | 179.7° |
C08 | C09 | C10 | C11 | 0.7° | 0.0° |
C09 | C08 | C07 | H081 | 180.0° | 179.2° |
C09 | C08 | C07 | C12 | 1.1° | 0.8° |
C09 | C08 | C07 | C06 | 179.6° | 179.7° |
C08 | C09 | C10 | H101 | 179.3° | 179.7° |
C10 | C11 | C12 | H111 | 180.0° | 180.0° |
C10 | C11 | C12 | C07 | 0.2° | 0.1° |
C11 | C10 | C09 | H091 | 179.3° | 180.0° |
C10 | C11 | C12 | H121 | 179.8° | 179.4° |
C08 | C07 | C12 | C11 | 0.8° | 0.5° |
C08 | C07 | C12 | C06 | 178.4° | 179.5° |
C08 | C07 | C06 | C05 | 53.0° | 129.5° |
C08 | C07 | C06 | C13 | 124.4° | 50.5° |
C07 | C08 | C09 | H091 | 179.7° | 179.4° |
C08 | C07 | C12 | H121 | 179.2° | 180.0° |
C11 | C12 | C07 | H121 | 180.0° | 179.5° |
C11 | C12 | C07 | C06 | 179.2° | 180.0° |
C12 | C11 | C10 | H101 | 179.1° | 180.0° |
N01 | C02 | C04 | C05 | 45.0° | 179.5° |
N01 | C02 | C04 | N03 | 178.2° | 179.9° |
N01 | C02 | C04 | S27 | 139.5° | 0.0° |
C02 | N01 | H011 | H1 | 180.0° | 180.0° |
N01 | C02 | N03 | H031 | 178.1° | 180.0° |
C12 | C07 | C06 | C05 | 128.5° | 50.0° |
C12 | C07 | C06 | C13 | 54.1° | 130.0° |
C12 | C07 | C08 | H081 | 179.0° | 179.9° |
C07 | C12 | C11 | H111 | 179.8° | 180.0° |
C07 | C06 | C05 | C13 | 177.8° | 180.0° |
C07 | C06 | C05 | C04 | 178.7° | 179.7° |
C07 | C06 | C13 | S27 | 176.5° | 180.0° |
C07 | C06 | C13 | C14 | 1.7° | 0.3° |
C07 | C06 | C05 | H051 | 1.3° | 0.0° |
C06 | C07 | C08 | H081 | 0.4° | 0.6° |
C06 | C07 | C12 | H121 | 0.8° | 0.5° |
C06 | C05 | C04 | H051 | 180.0° | 179.7° |
C06 | C05 | C04 | C02 | 178.5° | 179.9° |
C06 | C05 | C04 | S27 | 2.5° | 0.5° |
C05 | C06 | C13 | S27 | 1.2° | 0.0° |
C05 | C06 | C13 | C14 | 179.4° | 179.7° |
C05 | C04 | C02 | S27 | 175.4° | 179.5° |
C05 | C04 | C02 | N03 | 133.1° | 0.4° |
C04 | C05 | C06 | C13 | 0.8° | 0.3° |
C05 | C04 | S27 | C13 | 2.9° | 0.4° |
C02 | C04 | S27 | C13 | 178.8° | 180.0° |
C02 | C04 | C05 | H051 | 1.5° | 0.2° |
C04 | C02 | N01 | H011 | 178.1° | 0.0° |
C04 | C02 | N03 | H031 | 0.0° | 0.1° |
C04 | C02 | N01 | H1 | 2.0° | 180.0° |
N03 | C02 | C04 | S27 | 42.3° | 179.9° |
N03 | C02 | N01 | H011 | 0.0° | 179.9° |
N03 | C02 | N01 | H1 | 180.0° | 0.1° |
C06 | C13 | S27 | C04 | 2.4° | 0.3° |
C06 | C13 | S27 | C14 | 178.2° | 179.7° |
C06 | C13 | C14 | N15 | 149.8° | 89.7° |
C13 | C06 | C05 | H051 | 179.1° | 180.0° |
C06 | C13 | C14 | H141 | 29.9° | 150.3° |
C06 | C13 | C14 | H142 | 90.3° | 30.3° |
C04 | S27 | C13 | C14 | 179.4° | 180.0° |
S27 | C04 | C05 | H051 | 177.4° | 179.8° |
S27 | C13 | C14 | N15 | 32.2° | 90.0° |
S27 | C13 | C14 | H141 | 152.1° | 30.1° |
S27 | C13 | C14 | H142 | 87.6° | 150.0° |
C13 | C14 | N15 | H141 | 119.9° | 120.0° |
C13 | C14 | N15 | H142 | 119.9° | 120.0° |
C13 | C14 | N15 | C16 | 90.1° | 180.0° |
C13 | C14 | H141 | H142 | 120.4° | 120.0° |
C13 | C14 | N15 | H151 | 89.9° | 0.0° |
C14 | N15 | C16 | H151 | 180.0° | 179.9° |
C14 | N15 | C16 | O26 | 0.5° | 0.1° |
C14 | N15 | C16 | C17 | 179.5° | 180.0° |
N15 | C14 | H141 | H142 | 120.4° | 120.0° |
N15 | C16 | O26 | C17 | 179.1° | 179.9° |
N15 | C16 | C17 | C25 | 175.0° | 0.0° |
N15 | C16 | C17 | C18 | 7.5° | 179.7° |
C16 | N15 | C14 | H141 | 150.1° | 60.0° |
C16 | N15 | C14 | H142 | 29.8° | 60.0° |
O26 | C16 | C17 | C25 | 4.1° | 179.9° |
O26 | C16 | C17 | C18 | 173.5° | 0.2° |
O26 | C16 | N15 | H151 | 179.5° | 180.0° |
C16 | C17 | C25 | C18 | 178.0° | 179.7° |
C16 | C17 | C25 | C24 | 179.5° | 179.6° |
C16 | C17 | C18 | C19 | 178.5° | 179.8° |
C16 | C17 | C18 | H181 | 1.5° | 0.2° |
C16 | C17 | C25 | H251 | 0.5° | 0.5° |
C17 | C16 | N15 | H151 | 0.5° | 0.1° |
C17 | C25 | C24 | H251 | 180.0° | 180.0° |
C25 | C17 | C18 | C19 | 1.3° | 0.0° |
C17 | C25 | C24 | C23 | 0.6° | 0.0° |
C17 | C25 | C24 | H241 | 179.4° | 180.0° |
C25 | C17 | C18 | H181 | 178.7° | 180.0° |
C18 | C17 | C25 | C24 | 1.4° | 0.2° |
C17 | C18 | C19 | H181 | 180.0° | 180.0° |
C17 | C18 | C19 | C23 | 0.6° | 0.4° |
C17 | C18 | C19 | C20 | 179.0° | 179.1° |
C18 | C17 | C25 | H251 | 178.5° | 179.8° |
C25 | C24 | C23 | H241 | 180.0° | 180.0° |
C25 | C24 | C23 | C19 | 0.2° | 0.4° |
C25 | C24 | C23 | O22 | 179.9° | 179.0° |
C18 | C19 | C23 | C24 | 0.2° | 0.6° |
C18 | C19 | C23 | C20 | 179.7° | 179.6° |
C18 | C19 | C23 | O22 | 179.9° | 178.9° |
C18 | C19 | C20 | C21 | 174.2° | 164.4° |
C18 | C19 | C20 | H202 | 65.5° | 77.4° |
C18 | C19 | C20 | H201 | 54.0° | 46.2° |
C24 | C23 | C19 | O22 | 180.0° | 179.5° |
C24 | C23 | C19 | C20 | 179.8° | 179.0° |
C24 | C23 | O22 | C21 | 174.1° | 161.2° |
C23 | C24 | C25 | H251 | 179.3° | 180.0° |
C23 | C19 | C20 | C21 | 6.2° | 15.2° |
C19 | C23 | O22 | C21 | 5.8° | 19.4° |
C23 | C19 | C20 | H202 | 114.1° | 103.0° |
C23 | C19 | C20 | H201 | 126.4° | 133.4° |
C19 | C23 | C24 | H241 | 179.8° | 179.6° |
C23 | C19 | C18 | H181 | 179.4° | 179.6° |
C20 | C19 | C23 | O22 | 0.2° | 1.5° |
C19 | C20 | C21 | H202 | 120.2° | 118.1° |
C19 | C20 | C21 | H201 | 120.2° | 118.2° |
C19 | C20 | C21 | O22 | 10.1° | 25.3° |
C19 | C20 | H202 | H201 | 119.3° | 123.7° |
C19 | C20 | C21 | H212 | 129.7° | 93.0° |
C19 | C20 | C21 | H211 | 109.5° | 143.8° |
C20 | C19 | C18 | H181 | 1.0° | 0.9° |
C23 | O22 | C21 | C20 | 9.2° | 28.0° |
C23 | O22 | C21 | H212 | 128.8° | 90.3° |
C23 | O22 | C21 | H211 | 110.4° | 146.4° |
O22 | C23 | C24 | H241 | 0.2° | 1.0° |
C20 | C21 | O22 | H212 | 119.6° | 118.3° |
C20 | C21 | O22 | H211 | 119.6° | 118.4° |
C21 | C20 | H202 | H201 | 119.3° | 123.8° |
C20 | C21 | H212 | H211 | 121.2° | 123.2° |
O22 | C21 | C20 | H202 | 110.2° | 92.8° |
O22 | C21 | C20 | H201 | 130.3° | 143.5° |
O22 | C21 | H212 | H211 | 121.2° | 123.4° |
H101 | C10 | C09 | H091 | 0.7° | 0.4° |
H101 | C10 | C11 | H111 | 0.9° | 0.0° |
H202 | C20 | C21 | H212 | 9.4° | 148.8° |
H202 | C20 | C21 | H211 | 130.2° | 25.7° |
H201 | C20 | C21 | H212 | 110.1° | 25.2° |
H201 | C20 | C21 | H211 | 10.7° | 98.0° |
H241 | C24 | C25 | H251 | 0.7° | 0.0° |
H081 | C08 | C09 | H091 | 0.3° | 0.3° |
H111 | C11 | C12 | H121 | 0.2° | 0.5° |
H141 | C14 | N15 | H151 | 30.0° | 120.0° |
H142 | C14 | N15 | H151 | 150.2° | 120.0° |