88O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL24 | C23 | sing | 1.74Å | 1.77Å | |
C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | C21 | doub | 1.37Å | 1.39Å | Aromatic |
C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
C25 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
C20 | C16 | sing | 1.46Å | 1.40Å | Aromatic |
O08 | N07 | doub | 1.22Å | 1.40Å | |
C19 | N18 | sing | 1.38Å | 1.34Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
N07 | C06 | sing | 1.48Å | 1.45Å | |
N07 | O09 | sing | 1.22Å | 1.18Å | |
C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | N13 | sing | 1.46Å | 1.44Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C16 | C15 | sing | 1.51Å | 1.52Å | |
C16 | C17 | doub | 1.34Å | 1.38Å | Aromatic |
C12 | N13 | sing | 1.39Å | 1.44Å | |
C12 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
C04 | C02 | sing | 1.47Å | 1.52Å | |
N18 | C17 | sing | 1.37Å | 1.33Å | Aromatic |
O01 | C02 | doub | 1.22Å | 1.26Å | |
C02 | O03 | sing | 1.35Å | 1.26Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C22 | H6 | sing | 1.08Å | 1.08Å | |
C05 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C25 | H11 | sing | 1.08Å | 1.08Å | |
N13 | H12 | sing | 0.97Å | 1.00Å | |
N18 | H13 | sing | 0.97Å | 1.00Å | |
O03 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL24 | C23 | C22 | 119.5° | 119.7° |
CL24 | C23 | C25 | 119.5° | 119.7° |
C23 | C22 | C21 | 120.0° | 120.5° |
C22 | C23 | C25 | 121.0° | 120.6° |
C23 | C22 | H6 | 120.0° | 119.7° |
C22 | C21 | C20 | 118.8° | 119.8° |
C22 | C21 | H5 | 120.6° | 120.1° |
C21 | C22 | H6 | 120.0° | 119.7° |
C23 | C25 | C19 | 118.9° | 119.8° |
C23 | C25 | H11 | 120.5° | 120.1° |
C21 | C20 | C19 | 120.7° | 119.9° |
C21 | C20 | C16 | 133.0° | 134.0° |
C20 | C21 | H5 | 120.6° | 120.1° |
C25 | C19 | C20 | 120.5° | 119.4° |
C25 | C19 | N18 | 131.0° | 133.5° |
C19 | C25 | H11 | 120.5° | 120.1° |
C19 | C20 | C16 | 106.3° | 106.1° |
C20 | C19 | N18 | 108.5° | 107.1° |
C20 | C16 | C15 | 126.7° | 126.5° |
C20 | C16 | C17 | 106.6° | 107.0° |
O08 | N07 | C06 | 118.8° | 120.0° |
O08 | N07 | O09 | 121.5° | 120.0° |
C19 | N18 | C17 | 109.8° | 109.8° |
C19 | N18 | H13 | 125.1° | 125.0° |
C11 | C10 | C06 | 119.5° | 120.4° |
C10 | C11 | C12 | 119.6° | 120.1° |
C11 | C10 | H1 | 120.2° | 119.7° |
C10 | C11 | H8 | 120.2° | 120.0° |
C10 | C06 | N07 | 119.7° | 119.8° |
C10 | C06 | C05 | 121.2° | 120.4° |
C06 | C10 | H1 | 120.3° | 119.8° |
C06 | N07 | O09 | 119.7° | 120.1° |
N07 | C06 | C05 | 119.1° | 119.8° |
C11 | C12 | N13 | 118.8° | 120.2° |
C11 | C12 | C04 | 120.7° | 119.7° |
C12 | C11 | H8 | 120.2° | 119.9° |
C06 | C05 | C04 | 118.9° | 119.9° |
C06 | C05 | H7 | 120.5° | 120.0° |
N13 | C14 | C15 | 108.0° | 109.5° |
C14 | N13 | C12 | 120.0° | 120.0° |
N13 | C14 | H9 | 109.9° | 109.5° |
N13 | C14 | H10 | 109.8° | 109.5° |
C14 | N13 | H12 | 106.8° | 120.0° |
C14 | C15 | C16 | 111.6° | 109.5° |
C14 | C15 | H2 | 108.9° | 109.5° |
C14 | C15 | H3 | 108.9° | 109.5° |
C15 | C14 | H9 | 109.8° | 109.4° |
C15 | C14 | H10 | 109.8° | 109.4° |
C15 | C16 | C17 | 126.7° | 126.5° |
C16 | C15 | H2 | 108.9° | 109.4° |
C16 | C15 | H3 | 108.9° | 109.5° |
C16 | C17 | N18 | 108.9° | 109.9° |
C16 | C17 | H4 | 125.6° | 125.0° |
N13 | C12 | C04 | 120.5° | 120.1° |
C12 | N13 | H12 | 106.8° | 120.0° |
C12 | C04 | C05 | 120.1° | 119.5° |
C12 | C04 | C02 | 122.2° | 120.3° |
C05 | C04 | C02 | 117.7° | 120.2° |
C04 | C05 | H7 | 120.6° | 120.1° |
C04 | C02 | O01 | 120.6° | 119.9° |
C04 | C02 | O03 | 118.8° | 120.0° |
N18 | C17 | H4 | 125.6° | 125.0° |
C17 | N18 | H13 | 125.1° | 125.1° |
O01 | C02 | O03 | 120.6° | 120.0° |
C02 | O03 | H14 | 109.5° | 117.0° |
H2 | C15 | H3 | 109.5° | 109.4° |
H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL24 | C23 | C22 | C25 | 178.6° | 180.0° |
CL24 | C23 | C22 | C21 | 179.4° | 180.0° |
CL24 | C23 | C25 | C19 | 179.3° | 180.0° |
CL24 | C23 | C22 | H6 | 0.6° | 0.1° |
CL24 | C23 | C25 | H11 | 0.7° | 0.1° |
C23 | C22 | C21 | H6 | 180.0° | 179.9° |
C23 | C22 | C21 | C20 | 0.9° | 0.0° |
C22 | C23 | C25 | C19 | 0.7° | 0.0° |
C23 | C22 | C21 | H5 | 179.1° | 179.9° |
C22 | C23 | C25 | H11 | 179.3° | 179.9° |
C21 | C22 | C23 | C25 | 0.7° | 0.0° |
C22 | C21 | C20 | H5 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 1.0° | 0.1° |
C22 | C21 | C20 | C16 | 179.9° | 180.0° |
C23 | C25 | C19 | H11 | 180.0° | 179.9° |
C23 | C25 | C19 | C20 | 0.7° | 0.1° |
C23 | C25 | C19 | N18 | 179.6° | 180.0° |
C25 | C23 | C22 | H6 | 179.3° | 179.9° |
C21 | C20 | C19 | C25 | 0.9° | 0.1° |
C21 | C20 | C19 | C16 | 179.3° | 179.9° |
C21 | C20 | C19 | N18 | 179.3° | 180.0° |
C21 | C20 | C16 | C15 | 0.5° | 0.1° |
C21 | C20 | C16 | C17 | 179.1° | 179.9° |
C20 | C21 | C22 | H6 | 179.1° | 179.9° |
C25 | C19 | C20 | N18 | 179.8° | 179.9° |
C25 | C19 | C20 | C16 | 179.8° | 179.9° |
C25 | C19 | N18 | C17 | 179.9° | 179.7° |
C25 | C19 | N18 | H13 | 0.1° | 0.1° |
C19 | C20 | C16 | C15 | 179.7° | 179.8° |
C19 | C20 | C16 | C17 | 0.1° | 0.2° |
C20 | C19 | N18 | C17 | 0.1° | 0.1° |
C19 | C20 | C21 | H5 | 179.0° | 180.0° |
C20 | C19 | C25 | H11 | 179.2° | 180.0° |
C20 | C19 | N18 | H13 | 179.9° | 180.0° |
C16 | C20 | C19 | N18 | 0.0° | 0.0° |
C20 | C16 | C15 | C14 | 65.6° | 85.0° |
C20 | C16 | C15 | C17 | 179.5° | 180.0° |
C20 | C16 | C17 | N18 | 0.2° | 0.3° |
C20 | C16 | C15 | H2 | 54.7° | 35.0° |
C20 | C16 | C15 | H3 | 174.1° | 155.0° |
C20 | C16 | C17 | H4 | 179.8° | 180.0° |
C16 | C20 | C21 | H5 | 0.1° | 0.1° |
O08 | N07 | C06 | C10 | 18.7° | 180.0° |
O08 | N07 | C06 | O09 | 178.4° | 179.9° |
O08 | N07 | C06 | C05 | 160.1° | 0.1° |
C19 | N18 | C17 | C16 | 0.2° | 0.3° |
C19 | N18 | C17 | H13 | 180.0° | 179.8° |
C19 | N18 | C17 | H4 | 179.8° | 180.0° |
N18 | C19 | C25 | H11 | 0.4° | 0.1° |
C11 | C10 | C06 | H1 | 180.0° | 179.7° |
C11 | C10 | C06 | N07 | 179.3° | 180.0° |
C10 | C11 | C12 | H8 | 180.0° | 180.0° |
C11 | C10 | C06 | C05 | 0.5° | 0.0° |
C10 | C11 | C12 | N13 | 179.7° | 180.0° |
C10 | C11 | C12 | C04 | 0.1° | 0.0° |
C10 | C06 | N07 | C05 | 178.8° | 180.0° |
C10 | C06 | N07 | O09 | 162.9° | 0.0° |
C06 | C10 | C11 | C12 | 0.1° | 0.0° |
C10 | C06 | C05 | C04 | 0.8° | 0.0° |
C10 | C06 | C05 | H7 | 179.2° | 180.0° |
C06 | C10 | C11 | H8 | 179.9° | 180.0° |
N07 | C06 | C05 | C04 | 179.6° | 180.0° |
N07 | C06 | C10 | H1 | 0.7° | 0.3° |
N07 | C06 | C05 | H7 | 0.4° | 0.0° |
O09 | N07 | C06 | C05 | 18.3° | 180.0° |
C11 | C12 | N13 | C14 | 3.6° | 5.6° |
C11 | C12 | N13 | C04 | 179.8° | 180.0° |
C11 | C12 | C04 | C05 | 0.4° | 0.0° |
C11 | C12 | C04 | C02 | 179.7° | 180.0° |
C12 | C11 | C10 | H1 | 179.9° | 179.7° |
C11 | C12 | N13 | H12 | 117.9° | 174.4° |
C06 | C05 | C04 | C12 | 0.8° | 0.0° |
C06 | C05 | C04 | H7 | 180.0° | 180.0° |
C06 | C05 | C04 | C02 | 179.9° | 180.0° |
C05 | C06 | C10 | H1 | 179.5° | 179.7° |
N13 | C14 | C15 | H9 | 119.8° | 120.0° |
N13 | C14 | C15 | H10 | 119.7° | 120.1° |
N13 | C14 | C15 | C16 | 178.0° | 180.0° |
C14 | N13 | C12 | H12 | 121.5° | 180.0° |
C14 | N13 | C12 | C04 | 176.1° | 174.4° |
N13 | C14 | C15 | H2 | 61.7° | 60.0° |
N13 | C14 | C15 | H3 | 57.7° | 60.0° |
N13 | C14 | H9 | H10 | 120.7° | 120.0° |
C14 | C15 | C16 | H2 | 120.3° | 120.0° |
C14 | C15 | C16 | H3 | 120.3° | 120.1° |
C14 | C15 | C16 | C17 | 114.9° | 95.0° |
C15 | C14 | N13 | C12 | 175.7° | 180.0° |
C14 | C15 | H2 | H3 | 119.0° | 120.0° |
C15 | C14 | H9 | H10 | 120.7° | 119.9° |
C15 | C14 | N13 | H12 | 54.2° | 0.0° |
C15 | C16 | C17 | N18 | 179.7° | 179.7° |
C16 | C15 | H2 | H3 | 119.0° | 120.0° |
C15 | C16 | C17 | H4 | 0.2° | 0.1° |
C16 | C15 | C14 | H9 | 58.2° | 59.9° |
C16 | C15 | C14 | H10 | 62.3° | 60.0° |
C16 | C17 | N18 | H4 | 180.0° | 179.7° |
C17 | C16 | C15 | H2 | 124.8° | 145.0° |
C17 | C16 | C15 | H3 | 5.4° | 25.1° |
C16 | C17 | N18 | H13 | 179.8° | 179.9° |
N13 | C12 | C04 | C05 | 179.3° | 180.0° |
N13 | C12 | C04 | C02 | 0.1° | 0.0° |
N13 | C12 | C11 | H8 | 0.3° | 0.1° |
C12 | N13 | C14 | H9 | 56.0° | 60.0° |
C12 | N13 | C14 | H10 | 64.5° | 60.0° |
C12 | C04 | C05 | C02 | 179.3° | 180.0° |
C12 | C04 | C02 | O01 | 15.8° | 5.9° |
C12 | C04 | C02 | O03 | 164.8° | 174.1° |
C12 | C04 | C05 | H7 | 179.2° | 180.0° |
C04 | C12 | C11 | H8 | 179.9° | 180.0° |
C04 | C12 | N13 | H12 | 62.4° | 5.6° |
C05 | C04 | C02 | O01 | 163.5° | 174.2° |
C05 | C04 | C02 | O03 | 16.0° | 5.9° |
C04 | C02 | O01 | O03 | 179.4° | 180.0° |
C02 | C04 | C05 | H7 | 0.1° | 0.0° |
C04 | C02 | O03 | H14 | 179.4° | 180.0° |
O01 | C02 | O03 | H14 | 0.0° | 0.1° |
H1 | C10 | C11 | H8 | 0.1° | 0.3° |
H2 | C15 | C14 | H9 | 178.5° | 60.0° |
H2 | C15 | C14 | H10 | 58.0° | 180.0° |
H3 | C15 | C14 | H9 | 62.1° | 180.0° |
H3 | C15 | C14 | H10 | 177.4° | 60.1° |
H4 | C17 | N18 | H13 | 0.2° | 0.2° |
H5 | C21 | C22 | H6 | 0.9° | 0.0° |
H9 | C14 | N13 | H12 | 65.5° | 120.0° |
H10 | C14 | N13 | H12 | 174.0° | 120.0° |