GY2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C08 | sing | 1.74Å | 1.77Å | |
C08 | N07 | doub | 1.31Å | 1.33Å | Aromatic |
C08 | N09 | sing | 1.32Å | 1.34Å | Aromatic |
N07 | C04 | sing | 1.34Å | 1.37Å | Aromatic |
N09 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
C04 | C03 | doub | 1.40Å | 1.43Å | Aromatic |
C04 | C05 | sing | 1.42Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.36Å | 1.40Å | Aromatic |
C10 | C05 | sing | 1.42Å | 1.42Å | Aromatic |
C10 | N11 | sing | 1.38Å | 1.45Å | |
C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
C02 | C01 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | N11 | sing | 1.46Å | 1.45Å | |
N11 | C13 | sing | 1.40Å | 1.47Å | |
C06 | C01 | sing | 1.37Å | 1.39Å | Aromatic |
C01 | F22 | sing | 1.35Å | 1.36Å | |
C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | O19 | sing | 1.36Å | 1.41Å | |
C20 | O19 | sing | 1.43Å | 1.41Å | |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.08Å | 1.08Å | |
C03 | H5 | sing | 1.08Å | 1.08Å | |
C06 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C15 | H8 | sing | 1.08Å | 1.08Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C20 | H11 | sing | 1.09Å | 1.10Å | |
C20 | H12 | sing | 1.09Å | 1.10Å | |
C20 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C08 | N07 | 119.3° | 118.5° |
CL1 | C08 | N09 | 120.1° | 118.5° |
N07 | C08 | N09 | 120.6° | 123.0° |
C08 | N07 | C04 | 121.0° | 120.4° |
C08 | N09 | C10 | 121.7° | 121.5° |
N07 | C04 | C03 | 121.0° | 122.0° |
N07 | C04 | C05 | 119.6° | 118.7° |
N09 | C10 | C05 | 119.2° | 118.2° |
N09 | C10 | N11 | 119.1° | 120.9° |
C03 | C04 | C05 | 119.3° | 119.3° |
C04 | C03 | C02 | 121.3° | 119.7° |
C04 | C03 | H5 | 119.3° | 120.2° |
C04 | C05 | C10 | 117.9° | 118.2° |
C04 | C05 | C06 | 119.4° | 119.8° |
C03 | C02 | C01 | 118.8° | 121.0° |
C03 | C02 | H4 | 120.6° | 119.5° |
C02 | C03 | H5 | 119.4° | 120.1° |
C05 | C10 | N11 | 121.7° | 120.9° |
C10 | C05 | C06 | 122.7° | 122.0° |
C10 | N11 | C12 | 117.2° | 120.0° |
C10 | N11 | C13 | 122.3° | 119.9° |
C05 | C06 | C01 | 120.7° | 119.5° |
C05 | C06 | H6 | 119.6° | 120.3° |
C02 | C01 | C06 | 120.4° | 120.8° |
C02 | C01 | F22 | 121.2° | 119.6° |
C01 | C02 | H4 | 120.6° | 119.5° |
C12 | N11 | C13 | 115.2° | 120.1° |
N11 | C12 | H1 | 109.5° | 109.5° |
N11 | C12 | H2 | 109.5° | 109.5° |
N11 | C12 | H3 | 109.4° | 109.5° |
N11 | C13 | C18 | 123.3° | 120.1° |
N11 | C13 | C14 | 118.6° | 120.0° |
C06 | C01 | F22 | 118.5° | 119.6° |
C01 | C06 | H6 | 119.7° | 120.2° |
C13 | C18 | C17 | 121.3° | 120.0° |
C18 | C13 | C14 | 118.1° | 119.9° |
C13 | C18 | H10 | 119.4° | 120.0° |
C18 | C17 | C16 | 119.7° | 120.0° |
C18 | C17 | H9 | 120.2° | 120.0° |
C17 | C18 | H10 | 119.3° | 120.0° |
C13 | C14 | C15 | 121.3° | 120.0° |
C13 | C14 | H7 | 119.4° | 120.0° |
C17 | C16 | C15 | 119.0° | 120.0° |
C17 | C16 | O19 | 122.6° | 120.0° |
C16 | C17 | H9 | 120.2° | 120.0° |
C14 | C15 | C16 | 120.6° | 120.0° |
C15 | C14 | H7 | 119.4° | 120.0° |
C14 | C15 | H8 | 119.7° | 120.0° |
C15 | C16 | O19 | 118.4° | 120.0° |
C16 | C15 | H8 | 119.7° | 120.0° |
C16 | O19 | C20 | 116.3° | 117.0° |
O19 | C20 | H11 | 109.5° | 109.5° |
O19 | C20 | H12 | 109.5° | 109.5° |
O19 | C20 | H13 | 109.5° | 109.5° |
H1 | C12 | H2 | 109.5° | 109.5° |
H1 | C12 | H3 | 109.5° | 109.5° |
H2 | C12 | H3 | 109.4° | 109.4° |
H11 | C20 | H12 | 109.5° | 109.4° |
H11 | C20 | H13 | 109.5° | 109.4° |
H12 | C20 | H13 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C08 | N07 | N09 | 179.0° | 180.0° |
CL1 | C08 | N07 | C04 | 179.2° | 180.0° |
CL1 | C08 | N09 | C10 | 179.2° | 180.0° |
N07 | C08 | N09 | C10 | 0.2° | 0.0° |
C08 | N07 | C04 | C03 | 179.5° | 179.9° |
C08 | N07 | C04 | C05 | 0.1° | 0.0° |
N09 | C08 | N07 | C04 | 0.1° | 0.0° |
C08 | N09 | C10 | C05 | 0.0° | 0.0° |
C08 | N09 | C10 | N11 | 179.4° | 180.0° |
N07 | C04 | C03 | C05 | 179.4° | 180.0° |
N07 | C04 | C03 | C02 | 178.9° | 180.0° |
N07 | C04 | C05 | C10 | 0.3° | 0.0° |
N07 | C04 | C05 | C06 | 178.6° | 179.8° |
N07 | C04 | C03 | H5 | 1.1° | 0.0° |
N09 | C10 | C05 | C04 | 0.3° | 0.0° |
N09 | C10 | C05 | N11 | 179.4° | 180.0° |
N09 | C10 | C05 | C06 | 178.6° | 179.8° |
N09 | C10 | N11 | C12 | 18.7° | 94.8° |
N09 | C10 | N11 | C13 | 134.3° | 85.1° |
C04 | C03 | C02 | H5 | 180.0° | 179.9° |
C03 | C04 | C05 | C10 | 179.7° | 180.0° |
C03 | C04 | C05 | C06 | 0.8° | 0.3° |
C04 | C03 | C02 | C01 | 0.3° | 0.0° |
C04 | C03 | C02 | H4 | 179.7° | 180.0° |
C05 | C04 | C03 | C02 | 0.5° | 0.0° |
C04 | C05 | C10 | C06 | 178.9° | 179.7° |
C04 | C05 | C10 | N11 | 179.2° | 180.0° |
C04 | C05 | C06 | C01 | 0.4° | 0.5° |
C05 | C04 | C03 | H5 | 179.5° | 179.9° |
C04 | C05 | C06 | H6 | 179.6° | 180.0° |
C03 | C02 | C01 | H4 | 180.0° | 180.0° |
C03 | C02 | C01 | C06 | 0.8° | 0.3° |
C03 | C02 | C01 | F22 | 179.7° | 180.0° |
C05 | C10 | N11 | C12 | 161.8° | 85.2° |
C05 | C10 | N11 | C13 | 45.1° | 94.9° |
C10 | C05 | C06 | C01 | 179.2° | 179.7° |
C10 | C05 | C06 | H6 | 0.8° | 0.2° |
N11 | C10 | C05 | C06 | 1.9° | 0.2° |
C10 | N11 | C12 | C13 | 155.0° | 180.0° |
C10 | N11 | C13 | C18 | 28.9° | 5.4° |
C10 | N11 | C13 | C14 | 151.6° | 174.3° |
C10 | N11 | C12 | H1 | 180.0° | 85.6° |
C10 | N11 | C12 | H2 | 60.0° | 154.3° |
C10 | N11 | C12 | H3 | 60.0° | 34.4° |
C05 | C06 | C01 | C02 | 0.4° | 0.5° |
C05 | C06 | C01 | H6 | 180.0° | 179.5° |
C05 | C06 | C01 | F22 | 180.0° | 179.8° |
C02 | C01 | C06 | F22 | 179.5° | 179.7° |
C01 | C02 | C03 | H5 | 179.7° | 179.9° |
C02 | C01 | C06 | H6 | 179.6° | 180.0° |
C12 | N11 | C13 | C18 | 124.6° | 174.5° |
C12 | N11 | C13 | C14 | 54.8° | 5.8° |
N11 | C12 | H1 | H2 | 120.0° | 120.0° |
N11 | C12 | H1 | H3 | 120.0° | 120.0° |
N11 | C12 | H2 | H3 | 119.9° | 120.0° |
N11 | C13 | C18 | C14 | 179.5° | 179.7° |
N11 | C13 | C18 | C17 | 179.9° | 179.8° |
N11 | C13 | C14 | C15 | 178.8° | 179.7° |
C13 | N11 | C12 | H1 | 25.0° | 94.4° |
C13 | N11 | C12 | H2 | 95.0° | 25.7° |
C13 | N11 | C12 | H3 | 145.1° | 145.6° |
N11 | C13 | C14 | H7 | 1.2° | 0.3° |
N11 | C13 | C18 | H10 | 0.1° | 0.3° |
C06 | C01 | C02 | H4 | 179.2° | 179.7° |
F22 | C01 | C02 | H4 | 0.3° | 0.1° |
F22 | C01 | C06 | H6 | 0.0° | 0.3° |
C13 | C18 | C17 | H10 | 180.0° | 179.9° |
C13 | C18 | C17 | C16 | 0.6° | 0.1° |
C18 | C13 | C14 | C15 | 1.7° | 0.0° |
C18 | C13 | C14 | H7 | 178.3° | 180.0° |
C13 | C18 | C17 | H9 | 179.4° | 179.9° |
C17 | C18 | C13 | C14 | 0.4° | 0.1° |
C18 | C17 | C16 | H9 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.4° | 0.1° |
C18 | C17 | C16 | O19 | 179.8° | 179.9° |
C13 | C14 | C15 | H7 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 1.9° | 0.0° |
C13 | C14 | C15 | H8 | 178.1° | 180.0° |
C14 | C13 | C18 | H10 | 179.6° | 180.0° |
C17 | C16 | C15 | C14 | 0.8° | 0.0° |
C17 | C16 | C15 | O19 | 179.5° | 180.0° |
C17 | C16 | O19 | C20 | 8.8° | 0.0° |
C17 | C16 | C15 | H8 | 179.1° | 179.9° |
C16 | C17 | C18 | H10 | 179.4° | 180.0° |
C14 | C15 | C16 | H8 | 180.0° | 179.9° |
C14 | C15 | C16 | O19 | 178.6° | 180.0° |
C15 | C16 | O19 | C20 | 170.7° | 180.0° |
C16 | C15 | C14 | H7 | 178.1° | 180.0° |
C15 | C16 | C17 | H9 | 179.6° | 179.9° |
O19 | C16 | C15 | H8 | 1.4° | 0.1° |
O19 | C16 | C17 | H9 | 0.2° | 0.1° |
C16 | O19 | C20 | H11 | 180.0° | 60.0° |
C16 | O19 | C20 | H12 | 60.0° | 180.0° |
C16 | O19 | C20 | H13 | 60.0° | 60.0° |
O19 | C20 | H11 | H12 | 120.0° | 120.0° |
O19 | C20 | H11 | H13 | 120.0° | 120.0° |
O19 | C20 | H12 | H13 | 120.0° | 120.1° |
H1 | C12 | H2 | H3 | 120.0° | 120.0° |
H4 | C02 | C03 | H5 | 0.3° | 0.1° |
H7 | C14 | C15 | H8 | 1.9° | 0.1° |
H9 | C17 | C18 | H10 | 0.6° | 0.0° |
H11 | C20 | H12 | H13 | 120.0° | 119.9° |