2RM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F29 | C27 | sing | 1.35Å | 1.35Å | |
C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
O22 | S20 | doub | 1.42Å | 1.42Å | |
C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | S20 | sing | 1.76Å | 1.77Å | |
C25 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C25 | F30 | sing | 1.35Å | 1.35Å | |
S20 | O21 | doub | 1.42Å | 1.42Å | |
S20 | C17 | sing | 1.76Å | 1.76Å | |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.50Å | |
C13 | N12 | sing | 1.46Å | 1.46Å | |
O11 | C10 | doub | 1.22Å | 1.22Å | |
N12 | C10 | sing | 1.35Å | 1.35Å | |
C10 | C6 | sing | 1.47Å | 1.47Å | |
C6 | C5 | sing | 1.47Å | 1.46Å | Aromatic |
C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
C7 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
N8 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
N8 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C1 | doub | 1.35Å | 1.35Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.08Å | 1.08Å | |
N12 | H7 | sing | 0.97Å | 1.00Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C24 | H14 | sing | 1.08Å | 1.08Å | |
C26 | H15 | sing | 1.08Å | 1.08Å | |
C28 | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F29 | C27 | C28 | 120.4° | 120.0° |
F29 | C27 | C26 | 118.9° | 120.0° |
C28 | C27 | C26 | 120.7° | 120.0° |
C27 | C28 | C23 | 119.2° | 120.0° |
C27 | C28 | H16 | 120.4° | 120.0° |
C27 | C26 | C25 | 120.0° | 119.9° |
C27 | C26 | H15 | 120.0° | 120.0° |
C28 | C23 | C24 | 119.7° | 120.0° |
C28 | C23 | S20 | 122.7° | 120.0° |
C23 | C28 | H16 | 120.4° | 120.0° |
C26 | C25 | C24 | 119.4° | 120.0° |
C26 | C25 | F30 | 120.4° | 120.0° |
C25 | C26 | H15 | 120.0° | 120.1° |
O22 | S20 | C23 | 110.3° | 106.4° |
O22 | S20 | O21 | 123.3° | 123.2° |
O22 | S20 | C17 | 109.6° | 106.4° |
C24 | C23 | S20 | 117.5° | 120.0° |
C23 | C24 | C25 | 121.0° | 120.0° |
C23 | C24 | H14 | 119.5° | 120.0° |
C23 | S20 | O21 | 106.7° | 106.4° |
C23 | S20 | C17 | 95.4° | 107.2° |
C24 | C25 | F30 | 120.2° | 120.0° |
C25 | C24 | H14 | 119.5° | 120.0° |
O21 | S20 | C17 | 107.9° | 106.4° |
S20 | C17 | C18 | 121.0° | 120.0° |
S20 | C17 | C16 | 118.9° | 120.0° |
C17 | C18 | C19 | 119.1° | 120.0° |
C18 | C17 | C16 | 120.0° | 120.0° |
C17 | C18 | H12 | 120.4° | 120.0° |
C18 | C19 | C14 | 120.6° | 120.0° |
C19 | C18 | H12 | 120.4° | 120.0° |
C18 | C19 | H13 | 119.7° | 120.0° |
C17 | C16 | C15 | 120.6° | 119.9° |
C17 | C16 | H11 | 119.7° | 120.1° |
C19 | C14 | C15 | 119.8° | 120.0° |
C19 | C14 | C13 | 120.1° | 120.0° |
C14 | C19 | H13 | 119.7° | 120.0° |
C16 | C15 | C14 | 119.8° | 120.1° |
C16 | C15 | H10 | 120.1° | 119.9° |
C15 | C16 | H11 | 119.7° | 120.0° |
C15 | C14 | C13 | 120.1° | 120.1° |
C14 | C15 | H10 | 120.1° | 120.0° |
C14 | C13 | N12 | 114.3° | 109.5° |
C14 | C13 | H8 | 108.2° | 109.4° |
C14 | C13 | H9 | 108.2° | 109.5° |
C13 | N12 | C10 | 120.0° | 120.0° |
C13 | N12 | H7 | 120.0° | 120.1° |
N12 | C13 | H8 | 108.2° | 109.5° |
N12 | C13 | H9 | 108.3° | 109.5° |
O11 | C10 | N12 | 120.5° | 120.0° |
O11 | C10 | C6 | 121.2° | 120.0° |
N12 | C10 | C6 | 118.3° | 120.0° |
C10 | N12 | H7 | 120.0° | 119.9° |
C10 | C6 | C5 | 120.3° | 120.2° |
C10 | C6 | C7 | 119.8° | 120.2° |
C5 | C6 | C7 | 119.9° | 119.6° |
C6 | C5 | C4 | 118.4° | 118.9° |
C6 | C5 | H4 | 120.8° | 120.6° |
C6 | C7 | N8 | 120.7° | 120.7° |
C6 | C7 | H5 | 119.7° | 119.7° |
C5 | C4 | C3 | 120.3° | 119.5° |
C5 | C4 | H3 | 119.9° | 120.2° |
C4 | C5 | H4 | 120.8° | 120.5° |
C7 | N8 | C3 | 120.4° | 120.6° |
C7 | N8 | C9 | 131.4° | 131.1° |
N8 | C7 | H5 | 119.6° | 119.7° |
C4 | C3 | N8 | 120.4° | 120.7° |
C4 | C3 | C2 | 131.6° | 131.7° |
C3 | C4 | H3 | 119.8° | 120.3° |
C3 | N8 | C9 | 108.1° | 108.3° |
N8 | C3 | C2 | 108.0° | 107.6° |
N8 | C9 | C1 | 108.7° | 108.9° |
N8 | C9 | H6 | 125.6° | 125.5° |
C3 | C2 | C1 | 106.7° | 107.1° |
C3 | C2 | H2 | 126.6° | 126.5° |
C9 | C1 | C2 | 108.5° | 108.0° |
C9 | C1 | H1 | 125.8° | 126.0° |
C1 | C9 | H6 | 125.6° | 125.5° |
C2 | C1 | H1 | 125.8° | 126.0° |
C1 | C2 | H2 | 126.7° | 126.4° |
H8 | C13 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F29 | C27 | C28 | C26 | 179.8° | 179.5° |
F29 | C27 | C28 | C23 | 179.5° | 180.0° |
F29 | C27 | C26 | C25 | 179.8° | 179.8° |
F29 | C27 | C26 | H15 | 0.2° | 0.3° |
F29 | C27 | C28 | H16 | 0.5° | 0.6° |
C27 | C28 | C23 | H16 | 180.0° | 179.4° |
C28 | C27 | C26 | C25 | 0.0° | 0.3° |
C27 | C28 | C23 | C24 | 1.5° | 0.6° |
C27 | C28 | C23 | S20 | 178.9° | 179.7° |
C28 | C27 | C26 | H15 | 180.0° | 179.7° |
C26 | C27 | C28 | C23 | 0.8° | 0.6° |
C27 | C26 | C25 | H15 | 180.0° | 180.0° |
C27 | C26 | C25 | C24 | 0.0° | 0.0° |
C27 | C26 | C25 | F30 | 179.8° | 180.0° |
C26 | C27 | C28 | H16 | 179.2° | 180.0° |
C28 | C23 | S20 | O22 | 6.1° | 23.2° |
C28 | C23 | C24 | S20 | 177.6° | 179.7° |
C28 | C23 | C24 | C25 | 1.5° | 0.3° |
C28 | C23 | S20 | O21 | 142.3° | 156.2° |
C28 | C23 | S20 | C17 | 107.2° | 90.3° |
C28 | C23 | C24 | H14 | 178.5° | 179.8° |
C26 | C25 | C24 | C23 | 0.7° | 0.0° |
C26 | C25 | C24 | F30 | 179.8° | 179.9° |
C26 | C25 | C24 | H14 | 179.3° | 180.0° |
O22 | S20 | C23 | C24 | 176.4° | 156.5° |
O22 | S20 | C23 | O21 | 136.3° | 132.9° |
O22 | S20 | C23 | C17 | 113.2° | 113.5° |
O22 | S20 | O21 | C17 | 129.4° | 123.0° |
O22 | S20 | C17 | C18 | 33.2° | 156.4° |
O22 | S20 | C17 | C16 | 149.9° | 23.5° |
C23 | C24 | C25 | H14 | 180.0° | 179.9° |
C23 | C24 | C25 | F30 | 179.5° | 180.0° |
C24 | C23 | S20 | O21 | 40.2° | 23.5° |
C24 | C23 | S20 | C17 | 70.3° | 90.0° |
C24 | C23 | C28 | H16 | 178.5° | 180.0° |
S20 | C23 | C24 | C25 | 179.0° | 180.0° |
C23 | S20 | O21 | C17 | 101.5° | 114.1° |
C23 | S20 | C17 | C18 | 80.6° | 90.0° |
C23 | S20 | C17 | C16 | 96.3° | 90.0° |
S20 | C23 | C24 | H14 | 1.0° | 0.1° |
S20 | C23 | C28 | H16 | 1.1° | 0.3° |
C24 | C25 | C26 | H15 | 180.0° | 180.0° |
F30 | C25 | C24 | H14 | 0.5° | 0.1° |
F30 | C25 | C26 | H15 | 0.2° | 0.0° |
O21 | S20 | C17 | C18 | 169.9° | 23.5° |
O21 | S20 | C17 | C16 | 13.2° | 156.5° |
S20 | C17 | C18 | C16 | 176.9° | 180.0° |
S20 | C17 | C18 | C19 | 178.5° | 179.8° |
S20 | C17 | C16 | C15 | 178.6° | 179.9° |
S20 | C17 | C16 | H11 | 1.3° | 0.0° |
S20 | C17 | C18 | H12 | 1.5° | 0.1° |
C17 | C18 | C19 | H12 | 180.0° | 179.7° |
C17 | C18 | C19 | C14 | 0.4° | 0.6° |
C18 | C17 | C16 | C15 | 1.7° | 0.0° |
C18 | C17 | C16 | H11 | 178.3° | 180.0° |
C17 | C18 | C19 | H13 | 179.6° | 180.0° |
C19 | C18 | C17 | C16 | 1.6° | 0.3° |
C18 | C19 | C14 | H13 | 180.0° | 179.4° |
C18 | C19 | C14 | C15 | 0.8° | 0.6° |
C18 | C19 | C14 | C13 | 178.8° | 179.6° |
C17 | C16 | C15 | H11 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.5° | 0.0° |
C17 | C16 | C15 | H10 | 179.5° | 179.9° |
C16 | C17 | C18 | H12 | 178.4° | 180.0° |
C19 | C14 | C15 | C16 | 0.7° | 0.3° |
C19 | C14 | C15 | C13 | 178.0° | 179.8° |
C19 | C14 | C13 | N12 | 128.9° | 90.3° |
C19 | C14 | C13 | H8 | 110.4° | 149.8° |
C19 | C14 | C13 | H9 | 8.1° | 29.8° |
C19 | C14 | C15 | H10 | 179.3° | 179.8° |
C14 | C19 | C18 | H12 | 179.6° | 179.7° |
C16 | C15 | C14 | H10 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 178.7° | 180.0° |
C15 | C14 | C13 | N12 | 53.1° | 89.9° |
C15 | C14 | C13 | H8 | 67.6° | 30.0° |
C15 | C14 | C13 | H9 | 173.8° | 150.0° |
C14 | C15 | C16 | H11 | 179.5° | 180.0° |
C15 | C14 | C19 | H13 | 179.2° | 180.0° |
C14 | C13 | N12 | H8 | 120.7° | 119.9° |
C14 | C13 | N12 | H9 | 120.7° | 120.0° |
C14 | C13 | N12 | C10 | 69.2° | 180.0° |
C14 | C13 | N12 | H7 | 110.8° | 0.1° |
C14 | C13 | H8 | H9 | 117.8° | 120.0° |
C13 | C14 | C15 | H10 | 1.3° | 0.0° |
C13 | C14 | C19 | H13 | 1.2° | 0.2° |
C13 | N12 | C10 | O11 | 1.6° | 0.1° |
C13 | N12 | C10 | H7 | 180.0° | 179.9° |
C13 | N12 | C10 | C6 | 179.5° | 180.0° |
N12 | C13 | H8 | H9 | 117.8° | 120.1° |
O11 | C10 | N12 | C6 | 178.9° | 180.0° |
O11 | C10 | C6 | C5 | 6.3° | 180.0° |
O11 | C10 | C6 | C7 | 173.6° | 0.0° |
O11 | C10 | N12 | H7 | 178.4° | 180.0° |
N12 | C10 | C6 | C5 | 174.7° | 0.0° |
N12 | C10 | C6 | C7 | 5.3° | 180.0° |
C10 | N12 | C13 | H8 | 170.1° | 60.1° |
C10 | N12 | C13 | H9 | 51.5° | 60.0° |
C10 | C6 | C5 | C7 | 179.9° | 180.0° |
C10 | C6 | C5 | C4 | 179.9° | 180.0° |
C10 | C6 | C7 | N8 | 179.7° | 179.9° |
C10 | C6 | C5 | H4 | 0.1° | 0.0° |
C10 | C6 | C7 | H5 | 0.3° | 0.0° |
C6 | C10 | N12 | H7 | 0.5° | 0.0° |
C6 | C5 | C4 | H4 | 180.0° | 180.0° |
C5 | C6 | C7 | N8 | 0.2° | 0.1° |
C6 | C5 | C4 | C3 | 0.0° | 0.0° |
C6 | C5 | C4 | H3 | 180.0° | 180.0° |
C5 | C6 | C7 | H5 | 179.8° | 180.0° |
C7 | C6 | C5 | C4 | 0.1° | 0.1° |
C6 | C7 | N8 | H5 | 180.0° | 179.9° |
C6 | C7 | N8 | C3 | 0.3° | 0.1° |
C6 | C7 | N8 | C9 | 179.7° | 179.6° |
C7 | C6 | C5 | H4 | 179.9° | 180.0° |
C5 | C4 | C3 | H3 | 180.0° | 180.0° |
C5 | C4 | C3 | N8 | 0.1° | 0.0° |
C5 | C4 | C3 | C2 | 179.8° | 180.0° |
C7 | N8 | C3 | C4 | 0.2° | 0.0° |
C7 | N8 | C3 | C9 | 180.0° | 179.6° |
C7 | N8 | C3 | C2 | 180.0° | 179.9° |
C7 | N8 | C9 | C1 | 179.9° | 180.0° |
C7 | N8 | C9 | H6 | 0.1° | 0.1° |
C4 | C3 | N8 | C2 | 179.8° | 180.0° |
C4 | C3 | N8 | C9 | 179.8° | 179.7° |
C4 | C3 | C2 | C1 | 179.6° | 180.0° |
C4 | C3 | C2 | H2 | 0.4° | 0.1° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | N8 | C9 | C1 | 0.1° | 0.5° |
N8 | C3 | C2 | C1 | 0.2° | 0.0° |
N8 | C3 | C2 | H2 | 179.8° | 180.0° |
N8 | C3 | C4 | H3 | 179.9° | 180.0° |
C3 | N8 | C7 | H5 | 179.7° | 180.0° |
C3 | N8 | C9 | H6 | 179.8° | 179.7° |
C9 | N8 | C3 | C2 | 0.0° | 0.3° |
N8 | C9 | C1 | H6 | 180.0° | 179.8° |
N8 | C9 | C1 | C2 | 0.3° | 0.5° |
N8 | C9 | C1 | H1 | 179.8° | 179.8° |
C9 | N8 | C7 | H5 | 0.3° | 0.4° |
C3 | C2 | C1 | C9 | 0.3° | 0.3° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | H1 | 179.7° | 180.0° |
C2 | C3 | C4 | H3 | 0.2° | 0.1° |
C9 | C1 | C2 | H1 | 180.0° | 179.7° |
C9 | C1 | C2 | H2 | 179.7° | 179.7° |
C2 | C1 | C9 | H6 | 179.7° | 179.7° |
H1 | C1 | C2 | H2 | 0.3° | 0.0° |
H1 | C1 | C9 | H6 | 0.3° | 0.0° |
H3 | C4 | C5 | H4 | 0.0° | 0.0° |
H7 | N12 | C13 | H8 | 9.9° | 120.0° |
H7 | N12 | C13 | H9 | 128.5° | 120.0° |
H10 | C15 | C16 | H11 | 0.6° | 0.0° |
H12 | C18 | C19 | H13 | 0.4° | 0.3° |