GM5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
N19 | O20 | sing | 1.42Å | 1.40Å | |
N19 | C18 | sing | 1.35Å | 1.33Å | |
C13 | C18 | sing | 1.48Å | 1.50Å | |
C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | O21 | doub | 1.22Å | 1.23Å | |
C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.49Å | 1.48Å | |
C10 | N9 | sing | 1.35Å | 1.36Å | Aromatic |
C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
N9 | N8 | doub | 1.29Å | 1.31Å | Aromatic |
C11 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
N8 | N7 | sing | 1.29Å | 1.34Å | Aromatic |
N7 | C23 | sing | 1.47Å | 1.45Å | |
C23 | S22 | sing | 1.81Å | 1.81Å | |
S22 | C1 | sing | 1.76Å | 1.77Å | |
C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C2 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
N19 | H11 | sing | 0.97Å | 1.00Å | |
O20 | H12 | sing | 0.97Å | 0.95Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C17 | C16 | 120.2° | 120.2° |
C17 | C12 | C13 | 120.3° | 120.1° |
C17 | C12 | H5 | 119.8° | 119.9° |
C12 | C17 | H8 | 119.9° | 119.9° |
C17 | C16 | C15 | 120.3° | 120.2° |
C17 | C16 | H7 | 119.8° | 119.9° |
C16 | C17 | H8 | 119.9° | 119.9° |
C12 | C13 | C18 | 120.2° | 120.1° |
C12 | C13 | C14 | 119.3° | 119.8° |
C13 | C12 | H5 | 119.9° | 119.9° |
C16 | C15 | C14 | 119.3° | 119.9° |
C16 | C15 | C10 | 120.5° | 120.0° |
C15 | C16 | H7 | 119.9° | 119.9° |
O20 | N19 | C18 | 120.8° | 120.0° |
O20 | N19 | H11 | 119.6° | 120.0° |
N19 | O20 | H12 | 109.5° | 114.1° |
N19 | C18 | C13 | 115.9° | 120.0° |
N19 | C18 | O21 | 122.8° | 120.0° |
C18 | N19 | H11 | 119.6° | 120.0° |
C18 | C13 | C14 | 120.4° | 120.1° |
C13 | C18 | O21 | 121.2° | 120.0° |
C13 | C14 | C15 | 120.5° | 119.7° |
C13 | C14 | H6 | 119.7° | 120.1° |
C14 | C15 | C10 | 120.2° | 120.0° |
C15 | C14 | H6 | 119.7° | 120.1° |
C15 | C10 | N9 | 122.3° | 126.9° |
C15 | C10 | C11 | 130.0° | 126.9° |
N9 | C10 | C11 | 107.7° | 106.2° |
C10 | N9 | N8 | 109.2° | 108.8° |
C10 | C11 | N7 | 105.2° | 106.1° |
C10 | C11 | H10 | 127.4° | 127.0° |
N9 | N8 | N7 | 107.0° | 110.5° |
C11 | N7 | N8 | 110.9° | 108.5° |
C11 | N7 | C23 | 126.7° | 125.8° |
N7 | C11 | H10 | 127.4° | 127.0° |
N8 | N7 | C23 | 122.4° | 125.7° |
N7 | C23 | S22 | 112.2° | 109.4° |
N7 | C23 | H13 | 108.7° | 109.5° |
N7 | C23 | H14 | 108.8° | 109.5° |
C23 | S22 | C1 | 99.2° | 103.0° |
S22 | C23 | H13 | 108.8° | 109.5° |
S22 | C23 | H14 | 108.8° | 109.4° |
S22 | C1 | C6 | 120.3° | 120.1° |
S22 | C1 | C2 | 120.2° | 120.1° |
C1 | C6 | C5 | 120.0° | 119.9° |
C6 | C1 | C2 | 119.6° | 119.8° |
C1 | C6 | H1 | 120.0° | 120.0° |
C6 | C5 | C4 | 120.3° | 120.1° |
C5 | C6 | H1 | 120.0° | 120.1° |
C6 | C5 | H2 | 119.8° | 119.9° |
C1 | C2 | C3 | 119.9° | 119.9° |
C1 | C2 | H4 | 120.0° | 120.0° |
C5 | C4 | C3 | 119.8° | 120.1° |
C4 | C5 | H2 | 119.8° | 120.0° |
C5 | C4 | H3 | 120.1° | 119.9° |
C2 | C3 | C4 | 120.4° | 120.1° |
C3 | C2 | H4 | 120.1° | 120.1° |
C2 | C3 | H9 | 119.8° | 120.0° |
C3 | C4 | H3 | 120.1° | 119.9° |
C4 | C3 | H9 | 119.8° | 119.9° |
H13 | C23 | H14 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C17 | C16 | H8 | 180.0° | 179.5° |
C17 | C12 | C13 | H5 | 180.0° | 179.7° |
C12 | C17 | C16 | C15 | 0.4° | 0.6° |
C17 | C12 | C13 | C18 | 175.3° | 179.8° |
C17 | C12 | C13 | C14 | 1.0° | 0.3° |
C12 | C17 | C16 | H7 | 179.6° | 179.7° |
C16 | C17 | C12 | C13 | 0.1° | 0.6° |
C17 | C16 | C15 | H7 | 180.0° | 179.8° |
C17 | C16 | C15 | C14 | 0.0° | 0.3° |
C17 | C16 | C15 | C10 | 178.9° | 179.7° |
C16 | C17 | C12 | H5 | 179.9° | 179.7° |
C12 | C13 | C18 | N19 | 5.4° | 0.1° |
C12 | C13 | C18 | C14 | 176.2° | 179.9° |
C12 | C13 | C18 | O21 | 176.5° | 180.0° |
C12 | C13 | C14 | C15 | 1.4° | 0.1° |
C12 | C13 | C14 | H6 | 178.7° | 180.0° |
C13 | C12 | C17 | H8 | 179.9° | 179.9° |
C16 | C15 | C14 | C13 | 0.9° | 0.1° |
C16 | C15 | C14 | C10 | 178.9° | 180.0° |
C16 | C15 | C10 | N9 | 32.8° | 180.0° |
C16 | C15 | C10 | C11 | 147.3° | 0.3° |
C16 | C15 | C14 | H6 | 179.1° | 180.0° |
C15 | C16 | C17 | H8 | 179.6° | 180.0° |
O20 | N19 | C18 | H11 | 180.0° | 180.0° |
O20 | N19 | C18 | C13 | 174.7° | 180.0° |
O20 | N19 | C18 | O21 | 3.4° | 0.0° |
N19 | C18 | C13 | O21 | 178.1° | 180.0° |
N19 | C18 | C13 | C14 | 170.8° | 179.9° |
C18 | N19 | O20 | H12 | 1.5° | 180.0° |
C18 | C13 | C14 | C15 | 174.9° | 180.0° |
C18 | C13 | C12 | H5 | 4.7° | 0.1° |
C18 | C13 | C14 | H6 | 5.1° | 0.1° |
C13 | C18 | N19 | H11 | 5.3° | 0.0° |
C14 | C13 | C18 | O21 | 7.3° | 0.1° |
C13 | C14 | C15 | H6 | 180.0° | 180.0° |
C13 | C14 | C15 | C10 | 178.1° | 180.0° |
C14 | C13 | C12 | H5 | 179.0° | 180.0° |
O21 | C18 | N19 | H11 | 176.6° | 180.0° |
C14 | C15 | C10 | N9 | 146.1° | 0.0° |
C14 | C15 | C10 | C11 | 33.8° | 179.7° |
C14 | C15 | C16 | H7 | 180.0° | 179.9° |
C15 | C10 | N9 | C11 | 179.9° | 179.7° |
C15 | C10 | N9 | N8 | 180.0° | 179.7° |
C15 | C10 | C11 | N7 | 179.9° | 179.7° |
C10 | C15 | C14 | H6 | 1.9° | 0.0° |
C10 | C15 | C16 | H7 | 1.1° | 0.0° |
C15 | C10 | C11 | H10 | 0.1° | 0.3° |
N9 | C10 | C11 | N7 | 0.0° | 0.0° |
C10 | N9 | N8 | N7 | 0.2° | 0.0° |
N9 | C10 | C11 | H10 | 180.0° | 180.0° |
C11 | C10 | N9 | N8 | 0.1° | 0.0° |
C10 | C11 | N7 | H10 | 180.0° | 180.0° |
C10 | C11 | N7 | N8 | 0.1° | 0.0° |
C10 | C11 | N7 | C23 | 180.0° | 180.0° |
N9 | N8 | N7 | C11 | 0.2° | 0.0° |
N9 | N8 | N7 | C23 | 179.9° | 180.0° |
C11 | N7 | N8 | C23 | 179.9° | 180.0° |
C11 | N7 | C23 | S22 | 75.7° | 90.0° |
C11 | N7 | C23 | H13 | 44.7° | 30.0° |
C11 | N7 | C23 | H14 | 163.9° | 150.1° |
N8 | N7 | C23 | S22 | 104.4° | 90.1° |
N8 | N7 | C11 | H10 | 179.9° | 180.0° |
N8 | N7 | C23 | H13 | 135.2° | 150.0° |
N8 | N7 | C23 | H14 | 16.0° | 29.9° |
N7 | C23 | S22 | H13 | 120.4° | 120.0° |
N7 | C23 | S22 | H14 | 120.4° | 120.0° |
N7 | C23 | S22 | C1 | 92.9° | 180.0° |
C23 | N7 | C11 | H10 | 0.0° | 0.0° |
N7 | C23 | H13 | H14 | 118.7° | 120.0° |
C23 | S22 | C1 | C6 | 97.7° | 180.0° |
C23 | S22 | C1 | C2 | 83.3° | 0.0° |
S22 | C23 | H13 | H14 | 118.8° | 120.0° |
S22 | C1 | C6 | C2 | 179.0° | 179.9° |
S22 | C1 | C6 | C5 | 178.7° | 180.0° |
S22 | C1 | C2 | C3 | 178.6° | 180.0° |
S22 | C1 | C6 | H1 | 1.3° | 0.4° |
S22 | C1 | C2 | H4 | 1.4° | 0.0° |
C1 | S22 | C23 | H13 | 146.8° | 60.0° |
C1 | S22 | C23 | H14 | 27.5° | 60.1° |
C1 | C6 | C5 | H1 | 180.0° | 179.6° |
C1 | C6 | C5 | C4 | 0.1° | 0.1° |
C6 | C1 | C2 | C3 | 0.5° | 0.0° |
C1 | C6 | C5 | H2 | 180.0° | 180.0° |
C6 | C1 | C2 | H4 | 179.5° | 179.9° |
C5 | C6 | C1 | C2 | 0.3° | 0.1° |
C6 | C5 | C4 | H2 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.3° | 0.0° |
C6 | C5 | C4 | H3 | 179.7° | 180.0° |
C1 | C2 | C3 | H4 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C2 | C1 | C6 | H1 | 179.7° | 179.7° |
C1 | C2 | C3 | H9 | 179.8° | 180.0° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | H3 | 180.0° | 180.0° |
C4 | C5 | C6 | H1 | 180.0° | 179.7° |
C5 | C4 | C3 | H9 | 179.9° | 180.0° |
C2 | C3 | C4 | H9 | 180.0° | 180.0° |
C2 | C3 | C4 | H3 | 179.9° | 180.0° |
C3 | C4 | C5 | H2 | 179.7° | 180.0° |
C4 | C3 | C2 | H4 | 179.8° | 180.0° |
H1 | C6 | C5 | H2 | 0.0° | 0.3° |
H2 | C5 | C4 | H3 | 0.2° | 0.0° |
H3 | C4 | C3 | H9 | 0.1° | 0.0° |
H4 | C2 | C3 | H9 | 0.2° | 0.0° |
H5 | C12 | C17 | H8 | 0.1° | 0.3° |
H7 | C16 | C17 | H8 | 0.4° | 0.2° |
H11 | N19 | O20 | H12 | 178.5° | 0.0° |