IQV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C13 | doub | 1.34Å | 1.35Å | |
C13 | C14 | sing | 1.47Å | 1.49Å | |
C14 | N15 | sing | 1.36Å | 1.36Å | Aromatic |
C14 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
N15 | N16 | sing | 1.40Å | 1.37Å | Aromatic |
N15 | C19 | sing | 1.46Å | 1.45Å | |
N16 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
C17 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
C17 | C20 | sing | 1.49Å | 1.48Å | |
C20 | C21 | doub | 1.37Å | 1.36Å | Aromatic |
C20 | C24 | sing | 1.41Å | 1.36Å | Aromatic |
C21 | N22 | sing | 1.35Å | 1.34Å | Aromatic |
N22 | N23 | sing | 1.40Å | 1.39Å | Aromatic |
N23 | C24 | doub | 1.31Å | 1.35Å | Aromatic |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H26 | sing | 1.09Å | 1.10Å | |
C10 | H28 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H30 | sing | 1.09Å | 1.10Å | |
C11 | H31 | sing | 1.09Å | 1.10Å | |
C13 | H33 | sing | 1.08Å | 1.08Å | |
C19 | H34 | sing | 1.09Å | 1.10Å | |
C19 | H35 | sing | 1.09Å | 1.10Å | |
C19 | H36 | sing | 1.09Å | 1.10Å | |
C21 | H37 | sing | 1.08Å | 1.08Å | |
C24 | H39 | sing | 1.08Å | 1.08Å | |
C12 | H53 | sing | 1.08Å | 1.08Å | |
N22 | H38 | sing | 0.97Å | 1.00Å | |
C12 | C08 | sing | 1.47Å | 1.46Å | |
C08 | N09 | sing | 1.33Å | 1.37Å | Aromatic |
C08 | N07 | doub | 1.33Å | 1.35Å | Aromatic |
N07 | N06 | sing | 1.40Å | 1.36Å | Aromatic |
N09 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
C05 | C04 | sing | 1.41Å | 1.49Å | Aromatic |
C04 | N01 | doub | 1.31Å | 1.41Å | Aromatic |
N01 | C02 | sing | 1.33Å | 1.41Å | Aromatic |
C02 | C03 | doub | 1.35Å | 1.48Å | Aromatic |
C03 | N06 | sing | 1.36Å | 1.44Å | Aromatic |
N06 | C05 | sing | 1.37Å | 1.37Å | Aromatic |
C04 | C10 | sing | 1.51Å | 1.50Å | |
C03 | C11 | sing | 1.51Å | 1.52Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | C14 | 116.9° | 120.0° |
C12 | C13 | H33 | 121.5° | 120.0° |
C13 | C12 | H53 | 120.0° | 120.0° |
C13 | C12 | C08 | 120.0° | 120.0° |
C13 | C14 | N15 | 127.4° | 126.1° |
C13 | C14 | N18 | 123.4° | 126.1° |
C14 | C13 | H33 | 121.5° | 120.0° |
N15 | C14 | N18 | 109.2° | 107.8° |
C14 | N15 | N16 | 106.7° | 106.3° |
C14 | N15 | C19 | 127.0° | 126.8° |
C14 | N18 | C17 | 107.3° | 109.7° |
N16 | N15 | C19 | 126.3° | 126.9° |
N15 | N16 | C17 | 108.0° | 107.0° |
N15 | C19 | H34 | 109.5° | 109.4° |
N15 | C19 | H35 | 109.4° | 109.4° |
N15 | C19 | H36 | 109.5° | 109.5° |
N16 | C17 | N18 | 108.8° | 109.2° |
N16 | C17 | C20 | 127.0° | 125.4° |
N18 | C17 | C20 | 124.2° | 125.5° |
C17 | C20 | C21 | 125.0° | 126.2° |
C17 | C20 | C24 | 126.4° | 126.3° |
C21 | C20 | C24 | 108.5° | 107.5° |
C20 | C21 | N22 | 107.6° | 107.6° |
C20 | C21 | H37 | 126.2° | 126.2° |
C20 | C24 | N23 | 108.3° | 108.1° |
C20 | C24 | H39 | 125.8° | 125.9° |
C21 | N22 | N23 | 108.8° | 108.2° |
N22 | C21 | H37 | 126.2° | 126.2° |
C21 | N22 | H38 | 125.6° | 125.9° |
N22 | N23 | C24 | 106.8° | 108.5° |
N23 | N22 | H38 | 125.6° | 125.9° |
N23 | C24 | H39 | 125.8° | 126.0° |
H1 | C02 | N01 | 119.9° | 119.4° |
H1 | C02 | C03 | 120.0° | 119.4° |
H17 | C10 | H26 | 109.5° | 109.6° |
H17 | C10 | H28 | 109.4° | 109.5° |
H17 | C10 | C04 | 109.5° | 109.5° |
H26 | C10 | H28 | 109.4° | 109.4° |
H26 | C10 | C04 | 109.5° | 109.5° |
H28 | C10 | C04 | 109.5° | 109.4° |
H18 | C11 | H30 | 109.5° | 109.5° |
H18 | C11 | H31 | 109.5° | 109.5° |
H18 | C11 | C03 | 109.5° | 109.5° |
H30 | C11 | H31 | 109.5° | 109.4° |
H30 | C11 | C03 | 109.4° | 109.5° |
H31 | C11 | C03 | 109.5° | 109.5° |
H34 | C19 | H35 | 109.5° | 109.5° |
H34 | C19 | H36 | 109.5° | 109.5° |
H35 | C19 | H36 | 109.5° | 109.5° |
H53 | C12 | C08 | 120.0° | 120.0° |
C12 | C08 | N09 | 128.6° | 125.4° |
C12 | C08 | N07 | 121.8° | 125.3° |
N09 | C08 | N07 | 109.5° | 109.3° |
C08 | N09 | C05 | 105.5° | 109.7° |
C08 | N07 | N06 | 108.3° | 106.9° |
N07 | N06 | C03 | 129.7° | 134.2° |
N07 | N06 | C05 | 106.7° | 106.4° |
N09 | C05 | C04 | 130.3° | 133.6° |
N09 | C05 | N06 | 110.0° | 107.6° |
C05 | C04 | N01 | 117.9° | 119.6° |
C04 | C05 | N06 | 119.7° | 118.8° |
C05 | C04 | C10 | 119.8° | 120.2° |
C04 | N01 | C02 | 122.4° | 121.3° |
N01 | C04 | C10 | 122.3° | 120.2° |
N01 | C02 | C03 | 120.1° | 121.2° |
C02 | C03 | N06 | 116.2° | 119.7° |
C02 | C03 | C11 | 122.5° | 120.1° |
C03 | N06 | C05 | 123.6° | 119.4° |
N06 | C03 | C11 | 121.2° | 120.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | C14 | H33 | 180.0° | 179.9° |
C12 | C13 | C14 | N15 | 61.3° | 180.0° |
C12 | C13 | C14 | N18 | 117.1° | 0.4° |
C13 | C12 | H53 | C08 | 180.0° | 180.0° |
C13 | C12 | C08 | N09 | 18.5° | 0.0° |
C13 | C12 | C08 | N07 | 162.9° | 179.9° |
C13 | C14 | N15 | N18 | 178.6° | 179.7° |
C13 | C14 | N15 | N16 | 179.2° | 179.9° |
C13 | C14 | N15 | C19 | 1.8° | 0.1° |
C13 | C14 | N18 | C17 | 179.0° | 179.9° |
C14 | C13 | C12 | H53 | 7.5° | 0.1° |
C14 | C13 | C12 | C08 | 172.5° | 180.0° |
C14 | N15 | N16 | C19 | 179.0° | 179.9° |
C14 | N15 | N16 | C17 | 0.7° | 0.2° |
N15 | C14 | N18 | C17 | 0.3° | 0.4° |
N15 | C14 | C13 | H33 | 118.6° | 0.1° |
C14 | N15 | C19 | H34 | 178.8° | 90.1° |
C14 | N15 | C19 | H35 | 61.2° | 150.0° |
C14 | N15 | C19 | H36 | 58.7° | 30.0° |
N18 | C14 | N15 | N16 | 0.6° | 0.4° |
N18 | C14 | N15 | C19 | 179.6° | 179.5° |
C14 | N18 | C17 | N16 | 0.2° | 0.2° |
C14 | N18 | C17 | C20 | 177.9° | 180.0° |
N18 | C14 | C13 | H33 | 62.9° | 179.5° |
N15 | N16 | C17 | N18 | 0.5° | 0.0° |
N15 | N16 | C17 | C20 | 178.2° | 179.7° |
N16 | N15 | C19 | H34 | 0.0° | 90.0° |
N16 | N15 | C19 | H35 | 120.0° | 29.9° |
N16 | N15 | C19 | H36 | 120.0° | 149.9° |
C19 | N15 | N16 | C17 | 179.7° | 179.7° |
N15 | C19 | H34 | H35 | 120.0° | 119.9° |
N15 | C19 | H34 | H36 | 120.0° | 120.0° |
N15 | C19 | H35 | H36 | 120.0° | 120.0° |
N16 | C17 | N18 | C20 | 177.8° | 179.7° |
N16 | C17 | C20 | C21 | 21.8° | 179.7° |
N16 | C17 | C20 | C24 | 162.4° | 0.0° |
N18 | C17 | C20 | C21 | 155.6° | 0.1° |
N18 | C17 | C20 | C24 | 20.2° | 179.6° |
C17 | C20 | C21 | C24 | 176.5° | 179.8° |
C17 | C20 | C21 | N22 | 178.9° | 180.0° |
C17 | C20 | C24 | N23 | 179.1° | 180.0° |
C17 | C20 | C21 | H37 | 1.1° | 0.0° |
C17 | C20 | C24 | H39 | 0.9° | 0.0° |
C20 | C21 | N22 | H37 | 180.0° | 180.0° |
C20 | C21 | N22 | N23 | 1.3° | 0.2° |
C21 | C20 | C24 | N23 | 2.7° | 0.2° |
C21 | C20 | C24 | H39 | 177.3° | 179.7° |
C20 | C21 | N22 | H38 | 178.7° | 180.0° |
C24 | C20 | C21 | N22 | 2.5° | 0.2° |
C20 | C24 | N23 | N22 | 1.9° | 0.1° |
C20 | C24 | N23 | H39 | 180.0° | 179.9° |
C24 | C20 | C21 | H37 | 177.5° | 179.8° |
C21 | N22 | N23 | H38 | 180.0° | 179.8° |
C21 | N22 | N23 | C24 | 0.4° | 0.0° |
N23 | N22 | C21 | H37 | 178.7° | 179.8° |
N22 | N23 | C24 | H39 | 178.1° | 179.8° |
C24 | N23 | N22 | H38 | 179.6° | 179.8° |
H1 | C02 | N01 | C04 | 179.7° | 180.0° |
H1 | C02 | N01 | C03 | 180.0° | 179.8° |
H1 | C02 | C03 | N06 | 178.9° | 180.0° |
H1 | C02 | C03 | C11 | 0.4° | 0.0° |
H17 | C10 | H26 | H28 | 119.9° | 120.0° |
H17 | C10 | H26 | C04 | 120.1° | 120.0° |
H17 | C10 | H28 | C04 | 120.1° | 119.9° |
H17 | C10 | C04 | C05 | 178.5° | 180.0° |
H17 | C10 | C04 | N01 | 0.0° | 0.0° |
H26 | C10 | H28 | C04 | 120.0° | 120.0° |
H26 | C10 | C04 | C05 | 58.4° | 59.9° |
H26 | C10 | C04 | N01 | 120.0° | 120.1° |
H28 | C10 | C04 | C05 | 61.5° | 60.0° |
H28 | C10 | C04 | N01 | 120.0° | 120.0° |
H18 | C11 | H30 | H31 | 120.0° | 120.0° |
H18 | C11 | H30 | C03 | 120.0° | 120.0° |
H18 | C11 | H31 | C03 | 120.0° | 120.1° |
H18 | C11 | C03 | C02 | 89.2° | 0.0° |
H18 | C11 | C03 | N06 | 89.2° | 180.0° |
H30 | C11 | H31 | C03 | 120.0° | 119.9° |
H30 | C11 | C03 | C02 | 150.8° | 120.0° |
H30 | C11 | C03 | N06 | 30.8° | 60.0° |
H31 | C11 | C03 | C02 | 30.8° | 120.0° |
H31 | C11 | C03 | N06 | 150.8° | 60.0° |
H33 | C13 | C12 | H53 | 172.5° | 180.0° |
H33 | C13 | C12 | C08 | 7.5° | 0.0° |
H34 | C19 | H35 | H36 | 120.0° | 120.1° |
H37 | C21 | N22 | H38 | 1.3° | 0.0° |
H53 | C12 | C08 | N09 | 161.5° | 180.0° |
H53 | C12 | C08 | N07 | 17.1° | 0.1° |
C12 | C08 | N09 | N07 | 178.7° | 179.9° |
C12 | C08 | N07 | N06 | 179.2° | 179.9° |
C12 | C08 | N09 | C05 | 179.5° | 179.9° |
N09 | C08 | N07 | N06 | 0.4° | 0.0° |
C08 | N09 | C05 | C04 | 178.8° | 179.7° |
C08 | N09 | C05 | N06 | 1.0° | 0.0° |
N07 | C08 | N09 | C05 | 0.9° | 0.0° |
C08 | N07 | N06 | C03 | 178.6° | 179.9° |
C08 | N07 | N06 | C05 | 0.2° | 0.0° |
N07 | N06 | C05 | N09 | 0.8° | 0.0° |
N07 | N06 | C05 | C04 | 179.1° | 179.8° |
N07 | N06 | C03 | C02 | 179.4° | 180.0° |
N07 | N06 | C03 | C05 | 178.6° | 179.9° |
N07 | N06 | C03 | C11 | 0.8° | 0.0° |
N09 | C05 | C04 | N06 | 179.8° | 179.7° |
N09 | C05 | C04 | N01 | 179.1° | 180.0° |
N09 | C05 | N06 | C03 | 178.1° | 179.9° |
N09 | C05 | C04 | C10 | 0.5° | 0.0° |
C05 | C04 | N01 | C10 | 178.5° | 180.0° |
C05 | C04 | N01 | C02 | 0.3° | 0.0° |
C04 | C05 | N06 | C03 | 2.0° | 0.3° |
C04 | N01 | C02 | C03 | 0.4° | 0.2° |
N01 | C04 | C05 | N06 | 1.1° | 0.3° |
N01 | C02 | C03 | N06 | 1.1° | 0.2° |
C02 | N01 | C04 | C10 | 178.8° | 180.0° |
N01 | C02 | C03 | C11 | 179.6° | 179.8° |
C02 | C03 | N06 | C11 | 178.5° | 180.0° |
C02 | C03 | N06 | C05 | 2.0° | 0.0° |
N06 | C05 | C04 | C10 | 179.7° | 179.7° |
C05 | N06 | C03 | C11 | 179.5° | 180.0° |