IU3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | N11 | sing | 1.40Å | 1.45Å | |
C12 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
N09 | N11 | sing | 1.40Å | 1.33Å | Aromatic |
N09 | N08 | doub | 1.29Å | 1.32Å | Aromatic |
C16 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.48Å | 1.54Å | |
N11 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
N08 | C07 | sing | 1.34Å | 1.35Å | Aromatic |
C20 | C21 | sing | 1.48Å | 1.52Å | |
C10 | C07 | doub | 1.36Å | 1.44Å | Aromatic |
C17 | O18 | doub | 1.21Å | 1.26Å | |
C17 | O19 | sing | 1.35Å | 1.26Å | |
C07 | C06 | sing | 1.48Å | 1.53Å | |
C24 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
C21 | O22 | doub | 1.22Å | 1.26Å | |
C21 | O23 | sing | 1.35Å | 1.26Å | |
C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
N01 | C02 | sing | 1.40Å | 1.47Å | |
C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N01 | H2 | sing | 0.97Å | 1.00Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
O19 | H10 | sing | 0.97Å | 0.95Å | |
O23 | H11 | sing | 0.97Å | 0.95Å | |
C24 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C14 | C15 | 120.2° | 120.5° |
C14 | C13 | C12 | 119.2° | 120.3° |
C14 | C13 | H7 | 120.4° | 119.9° |
C13 | C14 | H8 | 119.9° | 119.7° |
C14 | C15 | C16 | 121.4° | 120.2° |
C15 | C14 | H8 | 119.9° | 119.8° |
C14 | C15 | H9 | 119.3° | 119.9° |
C13 | C12 | N11 | 119.9° | 120.1° |
C13 | C12 | C20 | 120.3° | 119.8° |
C12 | C13 | H7 | 120.4° | 119.8° |
C15 | C16 | C20 | 117.5° | 119.7° |
C15 | C16 | C17 | 119.8° | 120.2° |
C16 | C15 | H9 | 119.3° | 119.9° |
N11 | C12 | C20 | 119.8° | 120.1° |
C12 | N11 | N09 | 125.1° | 126.8° |
C12 | N11 | C10 | 126.8° | 126.7° |
C12 | C20 | C16 | 121.4° | 119.5° |
C12 | C20 | C21 | 116.8° | 120.2° |
N11 | N09 | N08 | 111.4° | 108.3° |
N09 | N11 | C10 | 108.1° | 106.5° |
N09 | N08 | C07 | 108.2° | 109.9° |
C20 | C16 | C17 | 122.7° | 120.2° |
C16 | C20 | C21 | 121.8° | 120.3° |
C16 | C17 | O18 | 121.2° | 120.0° |
C16 | C17 | O19 | 121.1° | 120.0° |
N11 | C10 | C07 | 106.6° | 106.7° |
N11 | C10 | H6 | 126.7° | 126.7° |
N08 | C07 | C10 | 105.7° | 108.6° |
N08 | C07 | C06 | 128.4° | 125.7° |
C20 | C21 | O22 | 122.1° | 120.0° |
C20 | C21 | O23 | 116.6° | 120.0° |
C10 | C07 | C06 | 125.8° | 125.6° |
C07 | C10 | H6 | 126.7° | 126.6° |
O18 | C17 | O19 | 117.7° | 120.0° |
C17 | O19 | H10 | 109.5° | 117.0° |
C07 | C06 | C24 | 119.4° | 120.1° |
C07 | C06 | C05 | 120.8° | 120.1° |
C06 | C24 | C02 | 121.7° | 119.8° |
C24 | C06 | C05 | 119.8° | 119.8° |
C06 | C24 | H12 | 119.1° | 120.1° |
C24 | C02 | N01 | 123.1° | 120.0° |
C24 | C02 | C03 | 118.0° | 119.9° |
C02 | C24 | H12 | 119.1° | 120.1° |
O22 | C21 | O23 | 121.3° | 120.0° |
C21 | O23 | H11 | 109.5° | 117.0° |
C06 | C05 | C04 | 119.3° | 120.1° |
C06 | C05 | H5 | 120.3° | 120.0° |
N01 | C02 | C03 | 118.9° | 120.0° |
C02 | N01 | H1 | 109.5° | 120.0° |
C02 | N01 | H2 | 109.4° | 120.0° |
C02 | C03 | C04 | 120.6° | 120.2° |
C02 | C03 | H3 | 119.7° | 119.9° |
C05 | C04 | C03 | 120.7° | 120.2° |
C05 | C04 | H4 | 119.7° | 119.9° |
C04 | C05 | H5 | 120.4° | 120.0° |
C04 | C03 | H3 | 119.7° | 119.9° |
C03 | C04 | H4 | 119.7° | 119.9° |
H1 | N01 | H2 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C14 | C15 | H8 | 180.0° | 179.9° |
C14 | C13 | C12 | H7 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 1.0° | 0.0° |
C14 | C13 | C12 | N11 | 179.4° | 180.0° |
C14 | C13 | C12 | C20 | 0.4° | 0.3° |
C13 | C14 | C15 | H9 | 179.0° | 179.9° |
C15 | C14 | C13 | C12 | 0.3° | 0.0° |
C14 | C15 | C16 | H9 | 180.0° | 180.0° |
C14 | C15 | C16 | C20 | 1.6° | 0.2° |
C14 | C15 | C16 | C17 | 179.5° | 180.0° |
C15 | C14 | C13 | H7 | 179.7° | 180.0° |
C13 | C12 | N11 | C20 | 179.0° | 179.7° |
C13 | C12 | N11 | N09 | 85.5° | 179.7° |
C13 | C12 | C20 | C16 | 1.2° | 0.5° |
C13 | C12 | N11 | C10 | 95.1° | 0.6° |
C13 | C12 | C20 | C21 | 179.0° | 179.7° |
C12 | C13 | C14 | H8 | 179.7° | 179.9° |
C15 | C16 | C20 | C12 | 1.7° | 0.5° |
C15 | C16 | C20 | C17 | 178.9° | 179.8° |
C15 | C16 | C20 | C21 | 179.4° | 179.7° |
C15 | C16 | C17 | O18 | 42.5° | 180.0° |
C15 | C16 | C17 | O19 | 136.6° | 0.0° |
C16 | C15 | C14 | H8 | 179.0° | 179.9° |
C12 | N11 | N09 | C10 | 179.5° | 179.8° |
C12 | N11 | N09 | N08 | 179.4° | 180.0° |
N11 | C12 | C20 | C16 | 179.9° | 179.8° |
N11 | C12 | C20 | C21 | 2.1° | 0.0° |
C12 | N11 | C10 | C07 | 179.6° | 179.8° |
C12 | N11 | C10 | H6 | 0.4° | 0.0° |
N11 | C12 | C13 | H7 | 0.6° | 0.0° |
C20 | C12 | N11 | N09 | 93.5° | 0.1° |
C12 | C20 | C16 | C21 | 177.7° | 179.8° |
C12 | C20 | C16 | C17 | 179.4° | 179.7° |
C20 | C12 | N11 | C10 | 85.9° | 179.7° |
C12 | C20 | C21 | O22 | 92.4° | 90.0° |
C12 | C20 | C21 | O23 | 85.6° | 90.0° |
C20 | C12 | C13 | H7 | 179.6° | 179.7° |
N11 | N09 | N08 | C07 | 0.3° | 0.1° |
N09 | N11 | C10 | C07 | 0.1° | 0.4° |
N09 | N11 | C10 | H6 | 179.9° | 179.8° |
N08 | N09 | N11 | C10 | 0.1° | 0.2° |
N09 | N08 | C07 | C10 | 0.4° | 0.3° |
N09 | N08 | C07 | C06 | 179.5° | 180.0° |
C20 | C16 | C17 | O18 | 138.7° | 0.2° |
C20 | C16 | C17 | O19 | 42.2° | 179.8° |
C16 | C20 | C21 | O22 | 89.8° | 89.8° |
C16 | C20 | C21 | O23 | 92.1° | 90.2° |
C20 | C16 | C15 | H9 | 178.4° | 179.8° |
C17 | C16 | C20 | C21 | 1.7° | 0.1° |
C16 | C17 | O18 | O19 | 179.1° | 180.0° |
C17 | C16 | C15 | H9 | 0.5° | 0.0° |
C16 | C17 | O19 | H10 | 179.1° | 180.0° |
N11 | C10 | C07 | N08 | 0.3° | 0.4° |
N11 | C10 | C07 | H6 | 180.0° | 179.9° |
N11 | C10 | C07 | C06 | 179.6° | 179.9° |
N08 | C07 | C10 | C06 | 179.9° | 179.7° |
N08 | C07 | C06 | C24 | 24.3° | 5.3° |
N08 | C07 | C06 | C05 | 156.4° | 175.0° |
N08 | C07 | C10 | H6 | 179.7° | 179.7° |
C20 | C21 | O22 | O23 | 178.0° | 179.9° |
C20 | C21 | O23 | H11 | 178.1° | 179.9° |
C10 | C07 | C06 | C24 | 155.5° | 175.0° |
C10 | C07 | C06 | C05 | 23.7° | 4.7° |
O18 | C17 | O19 | H10 | 0.0° | 0.1° |
C07 | C06 | C24 | C05 | 179.3° | 179.7° |
C07 | C06 | C24 | C02 | 179.3° | 179.7° |
C07 | C06 | C05 | C04 | 179.5° | 180.0° |
C07 | C06 | C05 | H5 | 0.5° | 0.0° |
C06 | C07 | C10 | H6 | 0.4° | 0.0° |
C07 | C06 | C24 | H12 | 0.7° | 0.3° |
C06 | C24 | C02 | H12 | 180.0° | 179.4° |
C06 | C24 | C02 | N01 | 178.4° | 179.7° |
C06 | C24 | C02 | C03 | 0.0° | 0.6° |
C24 | C06 | C05 | C04 | 0.2° | 0.3° |
C24 | C06 | C05 | H5 | 179.8° | 179.8° |
C02 | C24 | C06 | C05 | 0.0° | 0.6° |
C24 | C02 | N01 | C03 | 178.3° | 179.7° |
C24 | C02 | C03 | C04 | 0.2° | 0.3° |
C24 | C02 | N01 | H1 | 180.0° | 179.7° |
C24 | C02 | N01 | H2 | 60.0° | 0.5° |
C24 | C02 | C03 | H3 | 179.7° | 179.7° |
O22 | C21 | O23 | H11 | 0.0° | 0.0° |
C06 | C05 | C04 | H5 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 0.4° | 0.0° |
C06 | C05 | C04 | H4 | 179.6° | 180.0° |
C05 | C06 | C24 | H12 | 180.0° | 180.0° |
N01 | C02 | C03 | C04 | 178.6° | 180.0° |
C02 | N01 | H1 | H2 | 120.0° | 179.7° |
N01 | C02 | C03 | H3 | 1.3° | 0.0° |
N01 | C02 | C24 | H12 | 1.6° | 0.3° |
C02 | C03 | C04 | C05 | 0.4° | 0.0° |
C02 | C03 | C04 | H3 | 180.0° | 180.0° |
C03 | C02 | N01 | H1 | 1.7° | 0.0° |
C03 | C02 | N01 | H2 | 118.3° | 179.7° |
C02 | C03 | C04 | H4 | 179.6° | 180.0° |
C03 | C02 | C24 | H12 | 180.0° | 180.0° |
C05 | C04 | C03 | H4 | 180.0° | 180.0° |
C05 | C04 | C03 | H3 | 179.6° | 180.0° |
C03 | C04 | C05 | H5 | 179.6° | 180.0° |
H3 | C03 | C04 | H4 | 0.4° | 0.0° |
H4 | C04 | C05 | H5 | 0.4° | 0.0° |
H7 | C13 | C14 | H8 | 0.3° | 0.1° |
H8 | C14 | C15 | H9 | 1.0° | 0.0° |