UG2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.53Å | |
C18 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | N06 | sing | 1.40Å | 1.46Å | |
N06 | C16 | sing | 1.37Å | 1.31Å | Aromatic |
N06 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
C16 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | C08 | sing | 1.48Å | 1.52Å | |
C07 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
C08 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | N14 | sing | 1.34Å | 1.32Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C01 | O1 | sing | 1.43Å | 1.43Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C09 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C18 | 120.5° | 119.9° |
C01 | C02 | C03 | 119.3° | 119.9° |
C02 | C01 | O1 | 119.6° | 109.5° |
C02 | C01 | H1 | 106.9° | 109.5° |
C02 | C01 | H2 | 106.9° | 109.5° |
C02 | C18 | C17 | 119.9° | 120.1° |
C18 | C02 | C03 | 120.2° | 120.1° |
C02 | C18 | H13 | 120.1° | 120.0° |
C18 | C17 | C05 | 120.4° | 120.0° |
C18 | C17 | H12 | 119.8° | 120.0° |
C17 | C18 | H13 | 120.0° | 120.0° |
C02 | C03 | C04 | 119.6° | 120.1° |
C02 | C03 | H3 | 120.2° | 120.0° |
C17 | C05 | C04 | 119.2° | 119.9° |
C17 | C05 | N06 | 119.9° | 120.1° |
C05 | C17 | H12 | 119.8° | 120.0° |
C03 | C04 | C05 | 120.6° | 119.9° |
C04 | C03 | H3 | 120.2° | 120.0° |
C03 | C04 | H4 | 119.7° | 120.1° |
C04 | C05 | N06 | 120.9° | 120.1° |
C05 | C04 | H4 | 119.7° | 120.0° |
C05 | N06 | C16 | 124.8° | 126.5° |
C05 | N06 | C07 | 127.3° | 126.5° |
C16 | N06 | C07 | 107.9° | 106.9° |
N06 | C16 | C15 | 108.3° | 107.0° |
N06 | C16 | H11 | 125.8° | 126.5° |
N06 | C07 | C08 | 127.4° | 125.8° |
N06 | C07 | N14 | 108.2° | 108.3° |
C16 | C15 | N14 | 107.5° | 108.5° |
C16 | C15 | H10 | 126.2° | 125.8° |
C15 | C16 | H11 | 125.8° | 126.5° |
C12 | C13 | C08 | 121.3° | 119.8° |
C13 | C12 | C11 | 119.9° | 120.2° |
C13 | C12 | H8 | 120.1° | 119.9° |
C12 | C13 | H9 | 119.3° | 120.1° |
C13 | C08 | C07 | 122.4° | 120.1° |
C13 | C08 | C09 | 119.2° | 119.7° |
C08 | C13 | H9 | 119.4° | 120.1° |
C12 | C11 | C10 | 118.1° | 120.3° |
C12 | C11 | H7 | 120.9° | 119.9° |
C11 | C12 | H8 | 120.1° | 119.9° |
C08 | C07 | N14 | 124.4° | 125.8° |
C07 | C08 | C09 | 118.4° | 120.1° |
C07 | N14 | C15 | 108.0° | 109.3° |
C08 | C09 | C10 | 118.9° | 119.8° |
C08 | C09 | H5 | 120.6° | 120.1° |
N14 | C15 | H10 | 126.2° | 125.7° |
C11 | C10 | C09 | 122.7° | 120.1° |
C11 | C10 | H6 | 118.6° | 119.9° |
C10 | C11 | H7 | 121.0° | 119.8° |
C10 | C09 | H5 | 120.6° | 120.0° |
C09 | C10 | H6 | 118.7° | 120.0° |
O1 | C01 | H1 | 106.9° | 109.4° |
O1 | C01 | H2 | 106.9° | 109.4° |
C01 | O1 | H14 | 109.5° | 114.0° |
H1 | C01 | H2 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C18 | C03 | 179.7° | 179.7° |
C01 | C02 | C18 | C17 | 179.9° | 179.7° |
C01 | C02 | C03 | C04 | 180.0° | 179.9° |
C02 | C01 | O1 | H1 | 121.4° | 120.0° |
C02 | C01 | O1 | H2 | 121.4° | 120.0° |
C02 | C01 | H1 | H2 | 115.4° | 120.0° |
C01 | C02 | C03 | H3 | 0.0° | 0.0° |
C01 | C02 | C18 | H13 | 0.1° | 0.0° |
C02 | C01 | O1 | H14 | 180.0° | 180.0° |
C02 | C18 | C17 | H13 | 180.0° | 179.7° |
C02 | C18 | C17 | C05 | 0.1° | 0.5° |
C18 | C02 | C03 | C04 | 0.3° | 0.3° |
C18 | C02 | C01 | O1 | 18.9° | 90.3° |
C18 | C02 | C01 | H1 | 102.6° | 29.7° |
C18 | C02 | C01 | H2 | 140.3° | 149.7° |
C18 | C02 | C03 | H3 | 179.7° | 179.7° |
C02 | C18 | C17 | H12 | 179.9° | 179.7° |
C17 | C18 | C02 | C03 | 0.2° | 0.6° |
C18 | C17 | C05 | H12 | 180.0° | 179.8° |
C18 | C17 | C05 | C04 | 0.3° | 0.3° |
C18 | C17 | C05 | N06 | 179.8° | 179.8° |
C02 | C03 | C04 | H3 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.1° | 0.0° |
C03 | C02 | C01 | O1 | 160.8° | 90.0° |
C03 | C02 | C01 | H1 | 77.8° | 150.0° |
C03 | C02 | C01 | H2 | 39.4° | 30.0° |
C02 | C03 | C04 | H4 | 179.9° | 180.0° |
C03 | C02 | C18 | H13 | 179.8° | 179.7° |
C17 | C05 | C04 | C03 | 0.2° | 0.0° |
C17 | C05 | C04 | N06 | 179.9° | 180.0° |
C17 | C05 | N06 | C16 | 58.1° | 123.2° |
C17 | C05 | N06 | C07 | 120.7° | 56.7° |
C17 | C05 | C04 | H4 | 179.8° | 180.0° |
C05 | C17 | C18 | H13 | 179.9° | 179.8° |
C03 | C04 | C05 | H4 | 180.0° | 180.0° |
C03 | C04 | C05 | N06 | 179.9° | 180.0° |
C04 | C05 | N06 | C16 | 122.0° | 56.7° |
C04 | C05 | N06 | C07 | 59.2° | 123.3° |
C05 | C04 | C03 | H3 | 179.9° | 180.0° |
C04 | C05 | C17 | H12 | 179.7° | 180.0° |
C05 | N06 | C16 | C07 | 179.0° | 179.9° |
C05 | N06 | C16 | C15 | 179.5° | 179.9° |
C05 | N06 | C07 | C08 | 1.6° | 0.1° |
C05 | N06 | C07 | N14 | 179.7° | 179.8° |
N06 | C05 | C04 | H4 | 0.1° | 0.0° |
C05 | N06 | C16 | H11 | 0.5° | 0.0° |
N06 | C05 | C17 | H12 | 0.2° | 0.0° |
N06 | C16 | C15 | H11 | 180.0° | 179.9° |
C16 | N06 | C07 | C08 | 179.4° | 180.0° |
C16 | N06 | C07 | N14 | 0.8° | 0.2° |
N06 | C16 | C15 | N14 | 0.1° | 0.1° |
N06 | C16 | C15 | H10 | 179.9° | 179.9° |
C07 | N06 | C16 | C15 | 0.5° | 0.2° |
N06 | C07 | C08 | C13 | 31.5° | 20.4° |
N06 | C07 | C08 | N14 | 178.5° | 179.7° |
N06 | C07 | C08 | C09 | 148.3° | 159.9° |
N06 | C07 | N14 | C15 | 0.7° | 0.2° |
C07 | N06 | C16 | H11 | 179.5° | 179.9° |
C16 | C15 | N14 | C07 | 0.4° | 0.1° |
C16 | C15 | N14 | H10 | 180.0° | 180.0° |
C12 | C13 | C08 | H9 | 180.0° | 179.4° |
C13 | C12 | C11 | H8 | 180.0° | 179.7° |
C12 | C13 | C08 | C07 | 179.0° | 179.7° |
C12 | C13 | C08 | C09 | 0.8° | 0.6° |
C13 | C12 | C11 | C10 | 0.6° | 0.3° |
C13 | C12 | C11 | H7 | 179.4° | 179.6° |
C08 | C13 | C12 | C11 | 1.2° | 0.6° |
C13 | C08 | C07 | C09 | 179.8° | 179.7° |
C13 | C08 | C07 | N14 | 150.1° | 159.3° |
C13 | C08 | C09 | C10 | 0.2° | 0.3° |
C13 | C08 | C09 | H5 | 179.8° | 179.7° |
C08 | C13 | C12 | H8 | 178.8° | 179.7° |
C12 | C11 | C10 | H7 | 180.0° | 179.9° |
C12 | C11 | C10 | C09 | 0.4° | 0.1° |
C12 | C11 | C10 | H6 | 179.6° | 179.9° |
C11 | C12 | C13 | H9 | 178.8° | 180.0° |
C08 | C07 | N14 | C15 | 179.4° | 179.9° |
C07 | C08 | C09 | C10 | 179.9° | 180.0° |
C07 | C08 | C09 | H5 | 0.0° | 0.0° |
C07 | C08 | C13 | H9 | 1.0° | 0.3° |
N14 | C07 | C08 | C09 | 30.2° | 20.4° |
C07 | N14 | C15 | H10 | 179.6° | 179.9° |
C08 | C09 | C10 | C11 | 0.8° | 0.1° |
C08 | C09 | C10 | H5 | 180.0° | 180.0° |
C08 | C09 | C10 | H6 | 179.2° | 179.9° |
C09 | C08 | C13 | H9 | 179.2° | 180.0° |
N14 | C15 | C16 | H11 | 179.9° | 180.0° |
C11 | C10 | C09 | H6 | 180.0° | 179.9° |
C11 | C10 | C09 | H5 | 179.2° | 179.9° |
C10 | C11 | C12 | H8 | 179.4° | 180.0° |
C09 | C10 | C11 | H7 | 179.6° | 180.0° |
O1 | C01 | H1 | H2 | 115.4° | 119.9° |
H1 | C01 | O1 | H14 | 58.6° | 60.0° |
H2 | C01 | O1 | H14 | 58.6° | 59.9° |
H3 | C03 | C04 | H4 | 0.1° | 0.1° |
H5 | C09 | C10 | H6 | 0.8° | 0.0° |
H6 | C10 | C11 | H7 | 0.4° | 0.2° |
H7 | C11 | C12 | H8 | 0.6° | 0.1° |
H8 | C12 | C13 | H9 | 1.2° | 0.3° |
H10 | C15 | C16 | H11 | 0.1° | 0.0° |
H12 | C17 | C18 | H13 | 0.1° | 0.0° |