5WD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
N11 | C10 | sing | 1.35Å | 1.35Å | |
C9 | C8 | doub | 1.36Å | 1.34Å | Aromatic |
C9 | C5 | sing | 1.42Å | 1.49Å | Aromatic |
C10 | C8 | sing | 1.47Å | 1.48Å | |
C10 | O12 | doub | 1.22Å | 1.22Å | |
C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.53Å | |
C15 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | N7 | sing | 1.38Å | 1.32Å | Aromatic |
C5 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
O13 | C1 | sing | 1.36Å | 1.42Å | |
O13 | C14 | sing | 1.43Å | 1.45Å | |
C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
N7 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
C6 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
C19 | C21 | sing | 1.48Å | 1.51Å | |
C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
O23 | C21 | doub | 1.21Å | 1.22Å | |
C21 | O22 | sing | 1.35Å | 1.34Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C4 | H9 | sing | 1.08Å | 1.08Å | |
N7 | H10 | sing | 0.97Å | 1.00Å | |
C9 | H11 | sing | 1.08Å | 1.08Å | |
N11 | H12 | sing | 0.97Å | 1.00Å | |
N11 | H13 | sing | 0.97Å | 1.00Å | |
O22 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 120.6° | 120.1° |
C17 | C16 | C15 | 119.8° | 120.3° |
C17 | C16 | H5 | 120.1° | 119.8° |
C16 | C17 | H6 | 119.7° | 119.9° |
C17 | C18 | C19 | 120.1° | 119.9° |
C18 | C17 | H6 | 119.7° | 119.9° |
C17 | C18 | H7 | 120.0° | 120.0° |
C16 | C15 | C14 | 120.0° | 120.0° |
C16 | C15 | C20 | 119.3° | 120.1° |
C15 | C16 | H5 | 120.1° | 119.9° |
C18 | C19 | C20 | 119.1° | 119.7° |
C18 | C19 | C21 | 120.1° | 120.1° |
C19 | C18 | H7 | 119.9° | 120.1° |
N11 | C10 | C8 | 122.5° | 120.0° |
N11 | C10 | O12 | 120.3° | 120.0° |
C10 | N11 | H12 | 120.0° | 120.0° |
C10 | N11 | H13 | 120.0° | 120.0° |
C8 | C9 | C5 | 106.9° | 107.8° |
C9 | C8 | C10 | 120.6° | 125.4° |
C9 | C8 | N7 | 110.0° | 109.2° |
C8 | C9 | H11 | 126.6° | 126.1° |
C9 | C5 | C4 | 133.2° | 133.3° |
C9 | C5 | C6 | 103.7° | 106.9° |
C5 | C9 | H11 | 126.6° | 126.1° |
C8 | C10 | O12 | 117.2° | 120.0° |
C10 | C8 | N7 | 129.4° | 125.4° |
C5 | C4 | C1 | 118.9° | 119.7° |
C4 | C5 | C6 | 123.1° | 119.7° |
C5 | C4 | H9 | 120.6° | 120.2° |
C4 | C1 | O13 | 116.3° | 119.8° |
C4 | C1 | C2 | 118.6° | 120.4° |
C1 | C4 | H9 | 120.6° | 120.2° |
C14 | C15 | C20 | 120.3° | 119.9° |
C15 | C14 | O13 | 113.8° | 109.5° |
C15 | C14 | H3 | 108.4° | 109.5° |
C15 | C14 | H4 | 108.4° | 109.5° |
C15 | C20 | C19 | 121.0° | 119.8° |
C15 | C20 | H8 | 119.5° | 120.1° |
C8 | N7 | C6 | 110.8° | 108.7° |
C8 | N7 | H10 | 124.6° | 125.6° |
C5 | C6 | N7 | 108.6° | 107.4° |
C5 | C6 | C3 | 119.9° | 119.6° |
C1 | O13 | C14 | 120.8° | 117.0° |
O13 | C1 | C2 | 125.1° | 119.9° |
O13 | C14 | H3 | 108.4° | 109.5° |
O13 | C14 | H4 | 108.4° | 109.4° |
C1 | C2 | C3 | 121.8° | 120.6° |
C1 | C2 | H1 | 119.1° | 119.7° |
N7 | C6 | C3 | 131.5° | 133.0° |
C6 | N7 | H10 | 124.6° | 125.6° |
C6 | C3 | C2 | 117.6° | 120.0° |
C6 | C3 | H2 | 121.2° | 120.0° |
C20 | C19 | C21 | 120.9° | 120.1° |
C19 | C20 | H8 | 119.5° | 120.1° |
C19 | C21 | O23 | 119.8° | 120.0° |
C19 | C21 | O22 | 119.5° | 120.0° |
C3 | C2 | H1 | 119.1° | 119.7° |
C2 | C3 | H2 | 121.1° | 120.0° |
O23 | C21 | O22 | 120.8° | 120.0° |
C21 | O22 | H14 | 109.5° | 117.0° |
H3 | C14 | H4 | 109.5° | 109.5° |
H12 | N11 | H13 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H6 | 180.0° | 180.0° |
C17 | C16 | C15 | H5 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.4° | 0.0° |
C17 | C16 | C15 | C14 | 178.3° | 180.0° |
C17 | C16 | C15 | C20 | 4.9° | 0.3° |
C16 | C17 | C18 | H7 | 179.5° | 180.0° |
C18 | C17 | C16 | C15 | 2.9° | 0.0° |
C17 | C18 | C19 | H7 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.3° |
C17 | C18 | C19 | C21 | 179.7° | 180.0° |
C18 | C17 | C16 | H5 | 177.1° | 180.0° |
C16 | C15 | C14 | C20 | 173.4° | 179.7° |
C16 | C15 | C14 | O13 | 86.2° | 89.7° |
C16 | C15 | C20 | C19 | 4.5° | 0.6° |
C16 | C15 | C14 | H3 | 34.4° | 30.3° |
C16 | C15 | C14 | H4 | 153.2° | 150.3° |
C15 | C16 | C17 | H6 | 177.1° | 180.0° |
C16 | C15 | C20 | H8 | 175.4° | 179.7° |
C18 | C19 | C20 | C15 | 2.1° | 0.6° |
C18 | C19 | C20 | C21 | 179.6° | 179.7° |
C18 | C19 | C21 | O23 | 66.0° | 180.0° |
C18 | C19 | C21 | O22 | 113.8° | 0.1° |
C19 | C18 | C17 | H6 | 179.6° | 180.0° |
C18 | C19 | C20 | H8 | 177.9° | 179.7° |
N11 | C10 | C8 | C9 | 4.8° | 180.0° |
N11 | C10 | C8 | O12 | 178.9° | 179.9° |
N11 | C10 | C8 | N7 | 174.5° | 0.0° |
C10 | N11 | H12 | H13 | 180.0° | 180.0° |
C8 | C9 | C5 | H11 | 180.0° | 180.0° |
C9 | C8 | C10 | N7 | 179.3° | 180.0° |
C9 | C8 | C10 | O12 | 176.3° | 0.1° |
C8 | C9 | C5 | C4 | 179.9° | 180.0° |
C8 | C9 | C5 | C6 | 1.0° | 0.0° |
C9 | C8 | N7 | C6 | 0.0° | 0.0° |
C9 | C8 | N7 | H10 | 180.0° | 180.0° |
C5 | C9 | C8 | C10 | 180.0° | 180.0° |
C9 | C5 | C4 | C6 | 178.8° | 180.0° |
C9 | C5 | C4 | C1 | 178.7° | 179.9° |
C5 | C9 | C8 | N7 | 0.6° | 0.0° |
C9 | C5 | C6 | N7 | 1.0° | 0.0° |
C9 | C5 | C6 | C3 | 179.0° | 180.0° |
C9 | C5 | C4 | H9 | 1.3° | 0.0° |
C10 | C8 | N7 | C6 | 179.4° | 180.0° |
C10 | C8 | N7 | H10 | 0.7° | 0.0° |
C10 | C8 | C9 | H11 | 0.0° | 0.0° |
C8 | C10 | N11 | H12 | 178.8° | 0.0° |
C8 | C10 | N11 | H13 | 1.1° | 180.0° |
O12 | C10 | C8 | N7 | 4.4° | 179.9° |
O12 | C10 | N11 | H12 | 0.0° | 179.9° |
O12 | C10 | N11 | H13 | 180.0° | 0.1° |
C5 | C4 | C1 | H9 | 180.0° | 179.9° |
C5 | C4 | C1 | O13 | 179.7° | 179.7° |
C5 | C4 | C1 | C2 | 0.1° | 0.0° |
C4 | C5 | C6 | N7 | 179.9° | 180.0° |
C4 | C5 | C6 | C3 | 0.1° | 0.0° |
C4 | C5 | C9 | H11 | 0.1° | 0.0° |
C1 | C4 | C5 | C6 | 0.1° | 0.0° |
C4 | C1 | O13 | C2 | 179.6° | 179.7° |
C4 | C1 | O13 | C14 | 32.2° | 179.7° |
C4 | C1 | C2 | C3 | 0.2° | 0.0° |
C4 | C1 | C2 | H1 | 179.8° | 180.0° |
C15 | C14 | O13 | C1 | 168.0° | 180.0° |
C15 | C14 | O13 | H3 | 120.6° | 120.0° |
C15 | C14 | O13 | H4 | 120.7° | 120.0° |
C14 | C15 | C20 | C19 | 178.0° | 179.7° |
C15 | C14 | H3 | H4 | 118.1° | 120.0° |
C14 | C15 | C16 | H5 | 1.6° | 0.0° |
C14 | C15 | C20 | H8 | 2.0° | 0.0° |
C20 | C15 | C14 | O13 | 100.4° | 90.0° |
C15 | C20 | C19 | H8 | 180.0° | 179.7° |
C15 | C20 | C19 | C21 | 178.2° | 179.7° |
C20 | C15 | C14 | H3 | 139.0° | 150.0° |
C20 | C15 | C14 | H4 | 20.3° | 30.0° |
C20 | C15 | C16 | H5 | 175.1° | 179.7° |
C8 | N7 | C6 | C5 | 0.7° | 0.0° |
C8 | N7 | C6 | H10 | 180.0° | 180.0° |
C8 | N7 | C6 | C3 | 179.3° | 180.0° |
N7 | C8 | C9 | H11 | 179.4° | 180.0° |
C5 | C6 | N7 | C3 | 179.9° | 180.0° |
C5 | C6 | C3 | C2 | 0.0° | 0.0° |
C5 | C6 | C3 | H2 | 180.0° | 180.0° |
C6 | C5 | C4 | H9 | 179.9° | 180.0° |
C5 | C6 | N7 | H10 | 179.3° | 180.0° |
C6 | C5 | C9 | H11 | 179.1° | 180.0° |
O13 | C1 | C2 | C3 | 179.8° | 179.7° |
O13 | C1 | C2 | H1 | 0.2° | 0.3° |
C1 | O13 | C14 | H3 | 47.3° | 60.0° |
C1 | O13 | C14 | H4 | 71.4° | 60.0° |
O13 | C1 | C4 | H9 | 0.3° | 0.4° |
C14 | O13 | C1 | C2 | 147.4° | 0.0° |
O13 | C14 | H3 | H4 | 118.0° | 120.0° |
C1 | C2 | C3 | C6 | 0.2° | 0.0° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | H2 | 179.8° | 180.0° |
C2 | C1 | C4 | H9 | 179.9° | 180.0° |
N7 | C6 | C3 | C2 | 179.9° | 180.0° |
N7 | C6 | C3 | H2 | 0.1° | 0.0° |
C6 | C3 | C2 | H2 | 180.0° | 180.0° |
C6 | C3 | C2 | H1 | 179.8° | 180.0° |
C3 | C6 | N7 | H10 | 0.8° | 0.0° |
C20 | C19 | C21 | O23 | 114.3° | 0.3° |
C20 | C19 | C21 | O22 | 65.9° | 179.8° |
C20 | C19 | C18 | H7 | 179.9° | 179.7° |
C19 | C21 | O23 | O22 | 179.8° | 180.0° |
C21 | C19 | C18 | H7 | 0.3° | 0.0° |
C21 | C19 | C20 | H8 | 1.8° | 0.0° |
C19 | C21 | O22 | H14 | 179.8° | 180.0° |
O23 | C21 | O22 | H14 | 0.0° | 0.1° |
H1 | C2 | C3 | H2 | 0.1° | 0.0° |
H5 | C16 | C17 | H6 | 2.9° | 0.0° |
H6 | C17 | C18 | H7 | 0.5° | 0.0° |