KWM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 1.22Å | 1.17Å | |
O2 | C2 | doub | 1.21Å | 1.19Å | |
C1 | N1 | sing | 1.36Å | 1.27Å | |
C1 | C4 | sing | 1.51Å | 1.45Å | |
N1 | C2 | sing | 1.36Å | 1.33Å | |
C2 | N2 | sing | 1.36Å | 1.49Å | |
N2 | C3 | sing | 1.47Å | 1.43Å | |
C3 | N4 | sing | 1.50Å | 1.34Å | |
C4 | C5 | sing | 1.53Å | 1.47Å | |
C5 | C6 | sing | 1.51Å | 1.56Å | |
C5 | C12 | sing | 1.53Å | 1.60Å | |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.63Å | |
C13 | O3 | sing | 1.43Å | 1.36Å | |
C13 | N3 | sing | 1.48Å | 1.42Å | |
N3 | C14 | sing | 1.42Å | 1.42Å | |
C14 | C15 | doub | 1.39Å | 1.51Å | Aromatic |
C14 | C21 | sing | 1.39Å | 1.48Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.15Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.57Å | |
C16 | C18 | doub | 1.38Å | 0.96Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.59Å | |
C18 | C20 | sing | 1.39Å | 1.12Å | Aromatic |
C20 | C21 | doub | 1.39Å | 1.55Å | Aromatic |
C21 | N4 | sing | 1.43Å | 1.05Å | |
N4 | C22 | sing | 1.50Å | 1.52Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C23 | O4 | sing | 1.43Å | 1.36Å | |
C23 | C24 | sing | 1.53Å | 1.55Å | |
C24 | O5 | sing | 1.43Å | 1.38Å | |
C24 | C25 | sing | 1.53Å | 1.55Å | |
C25 | O6 | sing | 1.43Å | 1.41Å | |
C25 | C26 | sing | 1.53Å | 1.52Å | |
C26 | O7 | sing | 1.43Å | 1.42Å | |
O7 | P1 | sing | 1.61Å | 1.68Å | |
P1 | O8 | doub | 1.48Å | 1.52Å | |
P1 | O9 | sing | 1.61Å | 1.51Å | |
P1 | O10 | sing | 1.61Å | 1.65Å | |
O10 | P2 | sing | 1.61Å | 1.64Å | |
P2 | O11 | doub | 1.48Å | 1.51Å | |
P2 | O12 | sing | 1.61Å | 1.53Å | |
P2 | O13 | sing | 1.61Å | 1.68Å | |
O13 | C27 | sing | 1.43Å | 1.43Å | |
C27 | C28 | sing | 1.53Å | 1.60Å | |
C28 | O14 | sing | 1.44Å | 1.28Å | |
C28 | C29 | sing | 1.54Å | 1.56Å | |
O14 | C31 | sing | 1.44Å | 1.60Å | |
C29 | O15 | sing | 1.43Å | 1.35Å | |
C29 | C30 | sing | 1.55Å | 1.50Å | |
C30 | O16 | sing | 1.43Å | 1.50Å | |
C30 | C31 | sing | 1.55Å | 1.32Å | |
C31 | N5 | sing | 1.46Å | 1.45Å | |
N5 | C32 | sing | 1.36Å | 1.34Å | Aromatic |
N5 | C34 | sing | 1.37Å | 1.34Å | Aromatic |
C32 | N6 | doub | 1.30Å | 1.34Å | Aromatic |
N6 | C33 | sing | 1.35Å | 1.34Å | Aromatic |
C33 | C34 | doub | 1.41Å | 1.34Å | Aromatic |
C33 | C36 | sing | 1.41Å | 1.39Å | Aromatic |
C34 | N7 | sing | 1.33Å | 1.36Å | Aromatic |
N7 | C35 | doub | 1.32Å | 1.36Å | Aromatic |
C35 | N8 | sing | 1.32Å | 1.37Å | Aromatic |
N8 | C36 | doub | 1.33Å | 1.33Å | Aromatic |
C36 | N9 | sing | 1.38Å | 1.45Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N2 | H2 | sing | 0.98Å | 1.00Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H8 | sing | 1.08Å | 1.08Å | |
C8 | H9 | sing | 1.08Å | 1.08Å | |
C9 | H10 | sing | 1.08Å | 1.08Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
O3 | H16 | sing | 0.97Å | 0.95Å | |
N3 | H17 | sing | 0.98Å | 1.00Å | |
C15 | H18 | sing | 1.08Å | 1.08Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H24 | sing | 1.09Å | 1.10Å | |
C20 | H25 | sing | 1.08Å | 1.08Å | |
C22 | H26 | sing | 1.09Å | 1.10Å | |
C22 | H27 | sing | 1.09Å | 1.10Å | |
C23 | H28 | sing | 1.09Å | 1.10Å | |
O4 | H29 | sing | 0.97Å | 0.95Å | |
C24 | H30 | sing | 1.09Å | 1.10Å | |
O5 | H31 | sing | 0.97Å | 0.95Å | |
C25 | H32 | sing | 1.09Å | 1.10Å | |
O6 | H33 | sing | 0.97Å | 0.95Å | |
C26 | H34 | sing | 1.09Å | 1.10Å | |
C26 | H35 | sing | 1.09Å | 1.10Å | |
O9 | H36 | sing | 0.97Å | 0.95Å | |
O12 | H37 | sing | 0.97Å | 0.95Å | |
C27 | H38 | sing | 1.09Å | 1.10Å | |
C27 | H39 | sing | 1.09Å | 1.10Å | |
C28 | H40 | sing | 1.09Å | 1.10Å | |
C29 | H41 | sing | 1.09Å | 1.10Å | |
O15 | H42 | sing | 0.97Å | 0.95Å | |
C30 | H43 | sing | 1.09Å | 1.10Å | |
O16 | H44 | sing | 0.97Å | 0.95Å | |
C31 | H45 | sing | 1.09Å | 1.10Å | |
C32 | H46 | sing | 1.08Å | 1.08Å | |
C35 | H47 | sing | 1.08Å | 1.08Å | |
N9 | H48 | sing | 0.97Å | 1.00Å | |
N9 | H49 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | N1 | 116.3° | 121.0° |
O1 | C1 | C4 | 116.6° | 119.3° |
O2 | C2 | N1 | 114.2° | 121.8° |
O2 | C2 | N2 | 114.9° | 120.4° |
N1 | C1 | C4 | 125.7° | 119.7° |
C1 | N1 | C2 | 125.8° | 117.4° |
C1 | N1 | H1 | 117.1° | 121.8° |
C1 | C4 | C5 | 102.8° | 111.3° |
C1 | C4 | H5 | 111.1° | 108.8° |
C1 | C4 | H6 | 111.1° | 109.0° |
N1 | C2 | N2 | 131.0° | 117.9° |
C2 | N1 | H1 | 117.1° | 120.6° |
C2 | N2 | C3 | 113.5° | 117.9° |
C2 | N2 | H2 | 123.2° | 120.4° |
N2 | C3 | N4 | 135.4° | 109.3° |
C3 | N2 | H2 | 123.2° | 121.6° |
N2 | C3 | H3 | 102.6° | 110.4° |
N2 | C3 | H4 | 102.6° | 110.4° |
C3 | N4 | C21 | 127.9° | 104.7° |
C3 | N4 | C22 | 118.4° | 105.3° |
N4 | C3 | H3 | 102.6° | 108.0° |
N4 | C3 | H4 | 102.7° | 108.4° |
C4 | C5 | C6 | 121.7° | 109.2° |
C4 | C5 | C12 | 109.1° | 109.9° |
C5 | C4 | H5 | 111.1° | 109.1° |
C5 | C4 | H6 | 111.1° | 109.7° |
C4 | C5 | H7 | 106.6° | 110.0° |
C6 | C5 | C12 | 107.5° | 108.9° |
C5 | C6 | C7 | 124.6° | 120.0° |
C5 | C6 | C11 | 117.4° | 120.0° |
C6 | C5 | H7 | 105.6° | 109.0° |
C5 | C12 | C13 | 101.5° | 109.1° |
C12 | C5 | H7 | 105.2° | 109.8° |
C5 | C12 | H13 | 111.4° | 109.5° |
C5 | C12 | H14 | 111.4° | 109.5° |
C7 | C6 | C11 | 117.9° | 120.0° |
C6 | C7 | C8 | 121.6° | 120.0° |
C6 | C7 | H8 | 119.2° | 120.0° |
C6 | C11 | C10 | 120.6° | 120.0° |
C6 | C11 | H12 | 119.7° | 120.0° |
C7 | C8 | C9 | 119.7° | 120.0° |
C8 | C7 | H8 | 119.2° | 120.0° |
C7 | C8 | H9 | 120.1° | 120.0° |
C8 | C9 | C10 | 119.4° | 120.0° |
C9 | C8 | H9 | 120.2° | 120.0° |
C8 | C9 | H10 | 120.3° | 120.0° |
C9 | C10 | C11 | 120.7° | 120.0° |
C10 | C9 | H10 | 120.3° | 120.0° |
C9 | C10 | H11 | 119.7° | 120.0° |
C11 | C10 | H11 | 119.6° | 120.0° |
C10 | C11 | H12 | 119.7° | 120.0° |
C12 | C13 | O3 | 107.0° | 109.1° |
C12 | C13 | N3 | 108.2° | 109.2° |
C13 | C12 | H13 | 111.5° | 109.5° |
C13 | C12 | H14 | 111.4° | 109.5° |
C12 | C13 | H15 | 107.1° | 108.2° |
O3 | C13 | N3 | 113.5° | 109.6° |
O3 | C13 | H15 | 110.8° | 111.4° |
C13 | O3 | H16 | 109.5° | 114.0° |
C13 | N3 | C14 | 103.0° | 115.9° |
N3 | C13 | H15 | 109.8° | 109.3° |
C13 | N3 | H17 | 111.1° | 122.3° |
N3 | C14 | C15 | 119.5° | 117.1° |
N3 | C14 | C21 | 133.6° | 123.6° |
C14 | N3 | H17 | 111.0° | 121.8° |
C15 | C14 | C21 | 106.8° | 119.3° |
C14 | C15 | C16 | 126.4° | 120.4° |
C14 | C15 | H18 | 116.8° | 119.4° |
C14 | C21 | C20 | 105.5° | 120.2° |
C14 | C21 | N4 | 129.5° | 121.0° |
C15 | C16 | C17 | 112.9° | 120.1° |
C15 | C16 | C18 | 127.0° | 120.0° |
C16 | C15 | H18 | 116.8° | 120.3° |
C17 | C16 | C18 | 120.1° | 119.8° |
C16 | C17 | H19 | 109.5° | 109.5° |
C16 | C17 | H20 | 109.5° | 109.5° |
C16 | C17 | H21 | 109.5° | 109.5° |
C16 | C18 | C19 | 118.6° | 120.1° |
C16 | C18 | C20 | 127.8° | 120.0° |
C19 | C18 | C20 | 113.6° | 119.9° |
C18 | C19 | H22 | 109.5° | 109.5° |
C18 | C19 | H23 | 109.5° | 109.5° |
C18 | C19 | H24 | 109.4° | 109.5° |
C18 | C20 | C21 | 126.1° | 120.0° |
C18 | C20 | H25 | 116.9° | 118.2° |
C20 | C21 | N4 | 123.0° | 118.8° |
C21 | C20 | H25 | 116.9° | 121.8° |
C21 | N4 | C22 | 112.4° | 104.8° |
N4 | C22 | C23 | 113.7° | 109.5° |
N4 | C22 | H26 | 108.4° | 109.5° |
N4 | C22 | H27 | 108.4° | 109.5° |
C22 | C23 | O4 | 110.2° | 109.5° |
C22 | C23 | C24 | 109.1° | 109.5° |
C23 | C22 | H26 | 108.4° | 109.5° |
C23 | C22 | H27 | 108.4° | 109.4° |
C22 | C23 | H28 | 108.1° | 109.4° |
O4 | C23 | C24 | 111.1° | 109.5° |
O4 | C23 | H28 | 110.4° | 109.5° |
C23 | O4 | H29 | 109.5° | 114.0° |
C23 | C24 | O5 | 109.7° | 109.5° |
C23 | C24 | C25 | 110.7° | 109.5° |
C24 | C23 | H28 | 107.9° | 109.4° |
C23 | C24 | H30 | 108.7° | 109.4° |
O5 | C24 | C25 | 108.1° | 109.5° |
O5 | C24 | H30 | 111.0° | 109.5° |
C24 | O5 | H31 | 109.5° | 114.0° |
C24 | C25 | O6 | 109.8° | 109.4° |
C24 | C25 | C26 | 106.9° | 109.4° |
C25 | C24 | H30 | 108.7° | 109.4° |
C24 | C25 | H32 | 109.0° | 109.5° |
O6 | C25 | C26 | 110.8° | 109.5° |
O6 | C25 | H32 | 110.9° | 109.5° |
C25 | O6 | H33 | 109.5° | 114.0° |
C25 | C26 | O7 | 110.7° | 109.5° |
C26 | C25 | H32 | 109.3° | 109.5° |
C25 | C26 | H34 | 109.2° | 109.5° |
C25 | C26 | H35 | 109.2° | 109.5° |
C26 | O7 | P1 | 114.6° | 123.0° |
O7 | C26 | H34 | 109.2° | 109.5° |
O7 | C26 | H35 | 109.1° | 109.5° |
O7 | P1 | O8 | 109.6° | 109.5° |
O7 | P1 | O9 | 109.0° | 109.4° |
O7 | P1 | O10 | 108.2° | 109.5° |
O8 | P1 | O9 | 110.0° | 109.5° |
O8 | P1 | O10 | 110.3° | 109.5° |
O9 | P1 | O10 | 109.8° | 109.5° |
P1 | O9 | H36 | 109.5° | 114.1° |
P1 | O10 | P2 | 120.6° | 134.0° |
O10 | P2 | O11 | 110.8° | 109.5° |
O10 | P2 | O12 | 109.9° | 109.4° |
O10 | P2 | O13 | 107.5° | 109.5° |
O11 | P2 | O12 | 109.6° | 109.5° |
O11 | P2 | O13 | 109.6° | 109.5° |
O12 | P2 | O13 | 109.4° | 109.4° |
P2 | O12 | H37 | 109.5° | 114.0° |
P2 | O13 | C27 | 117.6° | 123.0° |
O13 | C27 | C28 | 106.1° | 109.5° |
O13 | C27 | H38 | 110.3° | 109.5° |
O13 | C27 | H39 | 110.3° | 109.5° |
C27 | C28 | O14 | 110.9° | 109.8° |
C27 | C28 | C29 | 110.0° | 109.9° |
C28 | C27 | H38 | 110.3° | 109.5° |
C28 | C27 | H39 | 110.3° | 109.4° |
C27 | C28 | H40 | 108.2° | 109.8° |
O14 | C28 | C29 | 106.3° | 107.3° |
C28 | O14 | C31 | 105.6° | 106.9° |
O14 | C28 | H40 | 112.8° | 109.9° |
C28 | C29 | O15 | 109.1° | 110.5° |
C28 | C29 | C30 | 104.5° | 104.2° |
C29 | C28 | H40 | 108.6° | 110.0° |
C28 | C29 | H41 | 109.7° | 110.5° |
O14 | C31 | C30 | 104.1° | 103.5° |
O14 | C31 | N5 | 108.2° | 110.6° |
O14 | C31 | H45 | 109.0° | 110.6° |
O15 | C29 | C30 | 109.9° | 110.5° |
O15 | C29 | H41 | 112.9° | 110.5° |
C29 | O15 | H42 | 109.5° | 114.0° |
C29 | C30 | O16 | 110.5° | 110.9° |
C29 | C30 | C31 | 102.6° | 102.1° |
C30 | C29 | H41 | 110.4° | 110.5° |
C29 | C30 | H43 | 109.9° | 110.9° |
O16 | C30 | C31 | 110.6° | 110.9° |
O16 | C30 | H43 | 110.0° | 110.8° |
C30 | O16 | H44 | 109.5° | 114.0° |
C30 | C31 | N5 | 110.7° | 110.6° |
C31 | C30 | H43 | 113.0° | 110.9° |
C30 | C31 | H45 | 113.4° | 110.6° |
C31 | N5 | C32 | 129.6° | 126.2° |
C31 | N5 | C34 | 122.3° | 126.3° |
N5 | C31 | H45 | 111.1° | 110.6° |
C32 | N5 | C34 | 108.1° | 107.4° |
N5 | C32 | N6 | 108.0° | 110.0° |
N5 | C32 | H46 | 126.0° | 125.0° |
N5 | C34 | C33 | 108.0° | 106.0° |
N5 | C34 | N7 | 132.0° | 134.9° |
C32 | N6 | C33 | 108.0° | 109.5° |
N6 | C32 | H46 | 126.0° | 125.0° |
N6 | C33 | C34 | 108.0° | 107.1° |
N6 | C33 | C36 | 132.4° | 134.7° |
C34 | C33 | C36 | 119.6° | 118.2° |
C33 | C34 | N7 | 120.1° | 119.1° |
C33 | C36 | N8 | 120.2° | 118.5° |
C33 | C36 | N9 | 136.9° | 120.8° |
C34 | N7 | C35 | 120.1° | 120.6° |
N7 | C35 | N8 | 120.0° | 122.4° |
N7 | C35 | H47 | 120.0° | 118.7° |
C35 | N8 | C36 | 120.0° | 121.2° |
N8 | C35 | H47 | 120.0° | 118.8° |
N8 | C36 | N9 | 102.9° | 120.8° |
C36 | N9 | H48 | 109.5° | 120.0° |
C36 | N9 | H49 | 109.4° | 120.0° |
H3 | C3 | H4 | 109.5° | 110.3° |
H5 | C4 | H6 | 109.5° | 108.9° |
H13 | C12 | H14 | 109.5° | 109.6° |
H19 | C17 | H20 | 109.5° | 109.4° |
H19 | C17 | H21 | 109.4° | 109.4° |
H20 | C17 | H21 | 109.5° | 109.5° |
H22 | C19 | H23 | 109.5° | 109.5° |
H22 | C19 | H24 | 109.5° | 109.5° |
H23 | C19 | H24 | 109.5° | 109.4° |
H26 | C22 | H27 | 109.5° | 109.4° |
H34 | C26 | H35 | 109.5° | 109.5° |
H38 | C27 | H39 | 109.5° | 109.4° |
H48 | N9 | H49 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | N1 | C4 | 166.1° | 178.5° |
O1 | C1 | N1 | C2 | 177.8° | 17.1° |
O1 | C1 | C4 | C5 | 75.3° | 144.3° |
O1 | C1 | N1 | H1 | 2.2° | 158.5° |
O1 | C1 | C4 | H5 | 43.7° | 24.1° |
O1 | C1 | C4 | H6 | 165.8° | 94.6° |
O2 | C2 | N1 | C1 | 177.3° | 29.5° |
O2 | C2 | N1 | N2 | 179.6° | 179.1° |
O2 | C2 | N2 | C3 | 178.5° | 152.5° |
O2 | C2 | N1 | H1 | 2.7° | 146.2° |
O2 | C2 | N2 | H2 | 1.5° | 26.9° |
C1 | N1 | C2 | H1 | 180.0° | 175.7° |
C1 | N1 | C2 | N2 | 3.1° | 151.4° |
N1 | C1 | C4 | C5 | 90.8° | 37.2° |
N1 | C1 | C4 | H5 | 150.3° | 157.4° |
N1 | C1 | C4 | H6 | 28.1° | 83.9° |
C4 | C1 | N1 | C2 | 11.7° | 161.3° |
C1 | C4 | C5 | H5 | 118.9° | 120.1° |
C1 | C4 | C5 | H6 | 118.9° | 120.7° |
C1 | C4 | C5 | C6 | 23.9° | 135.7° |
C1 | C4 | C5 | C12 | 102.1° | 104.8° |
C4 | C1 | N1 | H1 | 168.3° | 23.0° |
C1 | C4 | H5 | H6 | 123.1° | 118.7° |
C1 | C4 | C5 | H7 | 144.8° | 16.1° |
N1 | C2 | N2 | C3 | 1.9° | 28.3° |
N1 | C2 | N2 | H2 | 178.1° | 152.2° |
C2 | N2 | C3 | H2 | 180.0° | 179.5° |
C2 | N2 | C3 | N4 | 175.7° | 80.8° |
N2 | C2 | N1 | H1 | 176.9° | 32.9° |
C2 | N2 | C3 | H3 | 52.5° | 37.9° |
C2 | N2 | C3 | H4 | 61.2° | 160.1° |
N2 | C3 | N4 | H3 | 123.2° | 120.1° |
N2 | C3 | N4 | H4 | 123.2° | 120.4° |
N2 | C3 | N4 | C21 | 173.4° | 162.8° |
N2 | C3 | N4 | C22 | 7.2° | 52.6° |
N2 | C3 | H3 | H4 | 108.5° | 122.3° |
C3 | N4 | C21 | C14 | 2.5° | 116.5° |
C3 | N4 | C21 | C20 | 164.4° | 64.1° |
C3 | N4 | C21 | C22 | 166.9° | 110.6° |
C3 | N4 | C22 | C23 | 44.6° | 163.1° |
N4 | C3 | N2 | H2 | 4.3° | 99.8° |
N4 | C3 | H3 | H4 | 108.5° | 118.3° |
C3 | N4 | C22 | H26 | 76.0° | 76.9° |
C3 | N4 | C22 | H27 | 165.2° | 43.1° |
C4 | C5 | C6 | C12 | 126.7° | 120.1° |
C4 | C5 | C6 | H7 | 121.4° | 120.2° |
C4 | C5 | C12 | H7 | 114.0° | 121.1° |
C4 | C5 | C6 | C7 | 76.0° | 120.0° |
C4 | C5 | C6 | C11 | 107.4° | 59.7° |
C4 | C5 | C12 | C13 | 32.1° | 93.5° |
C5 | C4 | H5 | H6 | 123.1° | 119.7° |
C4 | C5 | C12 | H13 | 150.8° | 146.6° |
C4 | C5 | C12 | H14 | 86.6° | 26.4° |
C6 | C5 | C12 | H7 | 112.1° | 119.3° |
C5 | C6 | C7 | C11 | 176.6° | 179.7° |
C5 | C6 | C7 | C8 | 179.8° | 180.0° |
C5 | C6 | C11 | C10 | 179.7° | 179.8° |
C6 | C5 | C12 | C13 | 165.9° | 146.8° |
C6 | C5 | C4 | H5 | 142.8° | 15.6° |
C6 | C5 | C4 | H6 | 95.1° | 103.6° |
C5 | C6 | C7 | H8 | 0.2° | 0.1° |
C5 | C6 | C11 | H12 | 0.3° | 0.0° |
C6 | C5 | C12 | H13 | 75.3° | 27.0° |
C6 | C5 | C12 | H14 | 47.3° | 93.2° |
C12 | C5 | C6 | C7 | 50.7° | 119.9° |
C12 | C5 | C6 | C11 | 125.9° | 60.4° |
C5 | C12 | C13 | H13 | 118.7° | 119.8° |
C5 | C12 | C13 | H14 | 118.7° | 119.9° |
C5 | C12 | C13 | O3 | 138.6° | 56.9° |
C5 | C12 | C13 | N3 | 15.9° | 176.7° |
C12 | C5 | C4 | H5 | 16.8° | 135.1° |
C12 | C5 | C4 | H6 | 139.0° | 15.9° |
C5 | C12 | H13 | H14 | 123.7° | 120.2° |
C5 | C12 | C13 | H15 | 102.4° | 64.4° |
C6 | C7 | C8 | H8 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 2.5° | 0.0° |
C7 | C6 | C11 | C10 | 2.9° | 0.5° |
C7 | C6 | C5 | H7 | 162.6° | 0.2° |
C6 | C7 | C8 | H9 | 177.5° | 180.0° |
C7 | C6 | C11 | H12 | 177.1° | 179.7° |
C11 | C6 | C7 | C8 | 3.6° | 0.3° |
C6 | C11 | C10 | C9 | 1.1° | 0.4° |
C6 | C11 | C10 | H12 | 180.0° | 179.9° |
C11 | C6 | C5 | H7 | 14.0° | 179.9° |
C11 | C6 | C7 | H8 | 176.4° | 179.8° |
C6 | C11 | C10 | H11 | 178.9° | 179.7° |
C7 | C8 | C9 | H9 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 0.6° | 0.1° |
C7 | C8 | C9 | H10 | 179.4° | 180.0° |
C8 | C9 | C10 | H10 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.1° | 0.1° |
C9 | C8 | C7 | H8 | 177.5° | 179.9° |
C8 | C9 | C10 | H11 | 179.9° | 180.0° |
C9 | C10 | C11 | H11 | 180.0° | 179.9° |
C10 | C9 | C8 | H9 | 179.4° | 180.0° |
C9 | C10 | C11 | H12 | 178.9° | 179.7° |
C11 | C10 | C9 | H10 | 180.0° | 179.8° |
C12 | C13 | O3 | N3 | 119.4° | 119.5° |
C12 | C13 | O3 | H15 | 116.5° | 119.4° |
C12 | C13 | N3 | H15 | 116.6° | 118.1° |
C12 | C13 | N3 | C14 | 105.0° | 163.4° |
C13 | C12 | C5 | H7 | 81.9° | 27.5° |
C13 | C12 | H13 | H14 | 123.7° | 120.2° |
C12 | C13 | O3 | H16 | 180.0° | 159.7° |
C12 | C13 | N3 | H17 | 136.0° | 16.7° |
O3 | C13 | N3 | H15 | 124.7° | 122.4° |
O3 | C13 | N3 | C14 | 136.3° | 77.1° |
O3 | C13 | C12 | H13 | 102.7° | 62.9° |
O3 | C13 | C12 | H14 | 19.9° | 176.8° |
O3 | C13 | N3 | H17 | 17.4° | 102.8° |
C13 | N3 | C14 | H17 | 119.0° | 179.9° |
C13 | N3 | C14 | C15 | 59.8° | 178.8° |
C13 | N3 | C14 | C21 | 117.3° | 1.1° |
N3 | C13 | C12 | H13 | 134.6° | 56.9° |
N3 | C13 | C12 | H14 | 102.8° | 63.4° |
N3 | C13 | O3 | H16 | 60.6° | 40.1° |
N3 | C14 | C15 | C21 | 177.9° | 179.9° |
N3 | C14 | C15 | C16 | 178.4° | 179.9° |
N3 | C14 | C21 | C20 | 177.6° | 178.2° |
N3 | C14 | C21 | N4 | 13.3° | 2.5° |
C14 | N3 | C13 | H15 | 11.6° | 45.3° |
N3 | C14 | C15 | H18 | 1.6° | 0.2° |
C14 | C15 | C16 | H18 | 180.0° | 179.8° |
C14 | C15 | C16 | C17 | 179.7° | 179.2° |
C14 | C15 | C16 | C18 | 0.8° | 1.2° |
C15 | C14 | C21 | C20 | 4.9° | 1.9° |
C15 | C14 | C21 | N4 | 169.2° | 177.5° |
C15 | C14 | N3 | H17 | 59.2° | 1.0° |
C21 | C14 | C15 | C16 | 3.8° | 0.0° |
C14 | C21 | C20 | C18 | 5.9° | 2.6° |
C14 | C21 | C20 | N4 | 165.6° | 179.4° |
C14 | C21 | N4 | C22 | 164.4° | 132.8° |
C21 | C14 | N3 | H17 | 123.7° | 179.1° |
C21 | C14 | C15 | H18 | 176.2° | 179.8° |
C14 | C21 | C20 | H25 | 174.1° | 175.5° |
C15 | C16 | C17 | C18 | 179.6° | 179.6° |
C15 | C16 | C18 | C19 | 179.6° | 179.9° |
C15 | C16 | C18 | C20 | 0.4° | 0.5° |
C15 | C16 | C17 | H19 | 90.2° | 90.0° |
C15 | C16 | C17 | H20 | 149.8° | 150.1° |
C15 | C16 | C17 | H21 | 29.8° | 30.0° |
C17 | C16 | C18 | C19 | 0.8° | 0.3° |
C17 | C16 | C18 | C20 | 179.9° | 179.9° |
C17 | C16 | C15 | H18 | 0.3° | 0.6° |
C16 | C17 | H19 | H20 | 120.0° | 120.0° |
C16 | C17 | H19 | H21 | 120.0° | 120.0° |
C16 | C17 | H20 | H21 | 120.0° | 120.0° |
C16 | C18 | C19 | C20 | 179.4° | 179.6° |
C16 | C18 | C20 | C21 | 3.5° | 1.4° |
C18 | C16 | C15 | H18 | 179.2° | 179.0° |
C18 | C16 | C17 | H19 | 90.2° | 89.6° |
C18 | C16 | C17 | H20 | 29.8° | 30.3° |
C18 | C16 | C17 | H21 | 149.8° | 150.4° |
C16 | C18 | C19 | H22 | 89.7° | 90.0° |
C16 | C18 | C19 | H23 | 150.3° | 149.9° |
C16 | C18 | C19 | H24 | 30.4° | 30.0° |
C16 | C18 | C20 | H25 | 176.6° | 176.8° |
C19 | C18 | C20 | C21 | 177.2° | 178.3° |
C18 | C19 | H22 | H23 | 120.0° | 120.0° |
C18 | C19 | H22 | H24 | 120.0° | 120.0° |
C18 | C19 | H23 | H24 | 120.0° | 120.0° |
C19 | C18 | C20 | H25 | 2.8° | 3.6° |
C18 | C20 | C21 | H25 | 180.0° | 178.1° |
C18 | C20 | C21 | N4 | 171.5° | 176.8° |
C20 | C18 | C19 | H22 | 89.7° | 90.3° |
C20 | C18 | C19 | H23 | 30.3° | 29.7° |
C20 | C18 | C19 | H24 | 150.3° | 149.6° |
C20 | C21 | N4 | C22 | 2.5° | 46.5° |
C21 | N4 | C22 | C23 | 123.6° | 86.8° |
C21 | N4 | C3 | H3 | 63.4° | 77.1° |
C21 | N4 | C3 | H4 | 50.2° | 42.4° |
N4 | C21 | C20 | H25 | 8.5° | 5.1° |
C21 | N4 | C22 | H26 | 115.7° | 33.3° |
C21 | N4 | C22 | H27 | 3.0° | 153.2° |
N4 | C22 | C23 | H26 | 120.6° | 120.0° |
N4 | C22 | C23 | H27 | 120.6° | 120.0° |
N4 | C22 | C23 | O4 | 78.5° | 67.5° |
N4 | C22 | C23 | C24 | 159.2° | 172.4° |
C22 | N4 | C3 | H3 | 130.4° | 172.7° |
C22 | N4 | C3 | H4 | 116.0° | 67.8° |
N4 | C22 | H26 | H27 | 118.1° | 120.0° |
N4 | C22 | C23 | H28 | 42.2° | 52.5° |
C22 | C23 | O4 | C24 | 121.0° | 120.0° |
C22 | C23 | O4 | H28 | 119.3° | 120.0° |
C22 | C23 | C24 | H28 | 117.2° | 119.9° |
C22 | C23 | C24 | O5 | 68.0° | 60.0° |
C22 | C23 | C24 | C25 | 172.9° | 180.0° |
C23 | C22 | H26 | H27 | 118.1° | 119.9° |
C22 | C23 | O4 | H29 | 180.0° | 54.6° |
C22 | C23 | C24 | H30 | 53.6° | 60.1° |
O4 | C23 | C24 | H28 | 121.2° | 120.0° |
O4 | C23 | C24 | O5 | 170.4° | 180.0° |
O4 | C23 | C24 | C25 | 51.3° | 60.0° |
O4 | C23 | C22 | H26 | 160.9° | 172.5° |
O4 | C23 | C22 | H27 | 42.1° | 52.5° |
O4 | C23 | C24 | H30 | 68.1° | 60.0° |
C23 | C24 | O5 | C25 | 120.7° | 120.0° |
C23 | C24 | O5 | H30 | 120.1° | 120.0° |
C23 | C24 | C25 | H30 | 119.3° | 119.9° |
C23 | C24 | C25 | O6 | 43.4° | 60.0° |
C23 | C24 | C25 | C26 | 163.7° | 179.9° |
C24 | C23 | C22 | H26 | 38.6° | 52.4° |
C24 | C23 | C22 | H27 | 80.1° | 67.5° |
C24 | C23 | O4 | H29 | 59.0° | 65.4° |
C23 | C24 | O5 | H31 | 180.0° | 60.0° |
C23 | C24 | C25 | H32 | 78.2° | 60.0° |
O5 | C24 | C25 | H30 | 120.6° | 120.0° |
O5 | C24 | C25 | O6 | 163.5° | 180.0° |
O5 | C24 | C25 | C26 | 76.2° | 60.0° |
O5 | C24 | C23 | H28 | 49.2° | 60.0° |
O5 | C24 | C25 | H32 | 41.8° | 60.0° |
C24 | C25 | O6 | C26 | 117.9° | 120.0° |
C24 | C25 | O6 | H32 | 120.5° | 120.0° |
C24 | C25 | C26 | H32 | 117.8° | 120.0° |
C24 | C25 | C26 | O7 | 163.4° | 175.0° |
C25 | C24 | C23 | H28 | 69.9° | 60.1° |
C25 | C24 | O5 | H31 | 59.2° | 60.0° |
C24 | C25 | O6 | H33 | 180.0° | 60.0° |
C24 | C25 | C26 | H34 | 76.4° | 55.0° |
C24 | C25 | C26 | H35 | 43.2° | 65.0° |
O6 | C25 | C26 | H32 | 122.5° | 120.0° |
O6 | C25 | C26 | O7 | 43.7° | 65.0° |
O6 | C25 | C24 | H30 | 75.9° | 60.0° |
O6 | C25 | C26 | H34 | 163.9° | 175.0° |
O6 | C25 | C26 | H35 | 76.4° | 55.0° |
C25 | C26 | O7 | H34 | 120.2° | 120.0° |
C25 | C26 | O7 | H35 | 120.2° | 120.0° |
C25 | C26 | O7 | P1 | 167.6° | 180.0° |
C26 | C25 | C24 | H30 | 44.4° | 60.0° |
C26 | C25 | O6 | H33 | 62.1° | 59.9° |
C25 | C26 | H34 | H35 | 119.5° | 120.0° |
C26 | O7 | P1 | O8 | 173.2° | 55.0° |
C26 | O7 | P1 | O9 | 52.7° | 65.0° |
C26 | O7 | P1 | O10 | 66.6° | 175.0° |
O7 | C26 | C25 | H32 | 78.8° | 55.0° |
O7 | C26 | H34 | H35 | 119.4° | 120.0° |
O7 | P1 | O8 | O9 | 119.8° | 120.0° |
O7 | P1 | O8 | O10 | 119.0° | 120.0° |
O7 | P1 | O9 | O10 | 118.4° | 120.0° |
O7 | P1 | O10 | P2 | 77.5° | 165.0° |
P1 | O7 | C26 | H34 | 72.2° | 60.0° |
P1 | O7 | C26 | H35 | 47.4° | 60.0° |
O7 | P1 | O9 | H36 | 120.1° | 60.0° |
O8 | P1 | O9 | O10 | 121.5° | 120.0° |
O8 | P1 | O10 | P2 | 42.3° | 45.0° |
O8 | P1 | O9 | H36 | 0.0° | 180.0° |
O9 | P1 | O10 | P2 | 163.6° | 75.1° |
P1 | O10 | P2 | O11 | 169.6° | 39.9° |
P1 | O10 | P2 | O12 | 48.3° | 80.0° |
P1 | O10 | P2 | O13 | 70.7° | 160.0° |
O10 | P1 | O9 | H36 | 121.5° | 59.9° |
O10 | P2 | O11 | O12 | 121.5° | 120.0° |
O10 | P2 | O11 | O13 | 118.5° | 120.1° |
O10 | P2 | O12 | O13 | 117.8° | 120.0° |
O10 | P2 | O13 | C27 | 80.3° | 175.0° |
O10 | P2 | O12 | H37 | 122.0° | 60.0° |
O11 | P2 | O12 | O13 | 120.2° | 120.0° |
O11 | P2 | O13 | C27 | 40.2° | 54.9° |
O11 | P2 | O12 | H37 | 0.0° | 180.0° |
O12 | P2 | O13 | C27 | 160.3° | 65.1° |
P2 | O13 | C27 | C28 | 130.8° | 180.0° |
O13 | P2 | O12 | H37 | 120.2° | 60.0° |
P2 | O13 | C27 | H38 | 109.8° | 59.9° |
P2 | O13 | C27 | H39 | 11.3° | 60.1° |
O13 | C27 | C28 | H38 | 119.5° | 120.1° |
O13 | C27 | C28 | H39 | 119.4° | 120.0° |
O13 | C27 | C28 | O14 | 177.5° | 66.5° |
O13 | C27 | C28 | C29 | 65.3° | 175.7° |
O13 | C27 | H38 | H39 | 121.6° | 120.0° |
O13 | C27 | C28 | H40 | 53.2° | 54.5° |
C27 | C28 | O14 | C29 | 119.5° | 119.4° |
C27 | C28 | O14 | H40 | 121.6° | 120.9° |
C27 | C28 | C29 | H40 | 118.2° | 121.0° |
C27 | C28 | O14 | C31 | 137.2° | 145.9° |
C27 | C28 | C29 | O15 | 127.4° | 119.9° |
C27 | C28 | C29 | C30 | 115.2° | 121.4° |
C28 | C27 | H38 | H39 | 121.6° | 119.9° |
C27 | C28 | C29 | H41 | 3.1° | 2.7° |
O14 | C28 | C29 | H40 | 121.6° | 119.6° |
O14 | C28 | C29 | O15 | 112.5° | 120.7° |
O14 | C28 | C29 | C30 | 4.9° | 2.1° |
C28 | O14 | C31 | C30 | 39.3° | 40.1° |
C28 | O14 | C31 | N5 | 157.1° | 158.6° |
O14 | C28 | C27 | H38 | 58.0° | 53.6° |
O14 | C28 | C27 | H39 | 63.1° | 173.5° |
O14 | C28 | C29 | H41 | 123.3° | 116.7° |
C28 | O14 | C31 | H45 | 82.0° | 78.4° |
C29 | C28 | O14 | C31 | 17.7° | 26.5° |
C28 | C29 | O15 | C30 | 114.0° | 114.7° |
C28 | C29 | O15 | H41 | 122.3° | 122.6° |
C28 | C29 | C30 | H41 | 117.9° | 118.7° |
C28 | C29 | C30 | O16 | 148.1° | 139.1° |
C28 | C29 | C30 | C31 | 30.1° | 20.8° |
C29 | C28 | C27 | H38 | 175.3° | 64.3° |
C29 | C28 | C27 | H39 | 54.2° | 55.7° |
C28 | C29 | O15 | H42 | 180.0° | 180.0° |
C28 | C29 | C30 | H43 | 90.3° | 97.4° |
O14 | C31 | C30 | C29 | 39.8° | 37.0° |
O14 | C31 | C30 | O16 | 157.7° | 155.2° |
O14 | C31 | C30 | N5 | 116.0° | 118.5° |
O14 | C31 | C30 | H45 | 118.3° | 118.5° |
O14 | C31 | N5 | H45 | 119.6° | 123.0° |
O14 | C31 | N5 | C32 | 85.9° | 23.6° |
O14 | C31 | N5 | C34 | 93.1° | 156.7° |
C31 | O14 | C28 | H40 | 101.2° | 93.1° |
O14 | C31 | C30 | H43 | 78.5° | 81.2° |
O15 | C29 | C30 | H41 | 125.2° | 122.6° |
O15 | C29 | C30 | O16 | 31.2° | 20.4° |
O15 | C29 | C30 | C31 | 86.8° | 97.8° |
O15 | C29 | C28 | H40 | 9.1° | 1.1° |
O15 | C29 | C30 | H43 | 152.8° | 144.0° |
C29 | C30 | O16 | C31 | 112.9° | 112.7° |
C29 | C30 | O16 | H43 | 121.6° | 123.7° |
C29 | C30 | C31 | H43 | 118.3° | 118.2° |
C29 | C30 | C31 | N5 | 155.9° | 155.6° |
C30 | C29 | C28 | H40 | 126.6° | 117.5° |
C30 | C29 | O15 | H42 | 66.0° | 65.3° |
C29 | C30 | O16 | H44 | 180.0° | 61.4° |
C29 | C30 | C31 | H45 | 78.5° | 81.5° |
O16 | C30 | C31 | H43 | 123.8° | 123.6° |
O16 | C30 | C31 | N5 | 86.2° | 86.2° |
O16 | C30 | C29 | H41 | 94.0° | 102.2° |
O16 | C30 | C31 | H45 | 39.4° | 36.7° |
C30 | C31 | N5 | H45 | 126.9° | 122.9° |
C30 | C31 | N5 | C32 | 27.5° | 90.5° |
C30 | C31 | N5 | C34 | 153.4° | 89.1° |
C31 | C30 | C29 | H41 | 148.0° | 139.6° |
C31 | C30 | O16 | H44 | 67.1° | 174.2° |
C31 | N5 | C32 | C34 | 179.2° | 179.7° |
C31 | N5 | C32 | N6 | 179.5° | 180.0° |
C31 | N5 | C34 | C33 | 179.7° | 179.9° |
C31 | N5 | C34 | N7 | 0.6° | 0.0° |
N5 | C31 | C30 | H43 | 37.6° | 37.3° |
C31 | N5 | C32 | H46 | 0.5° | 0.1° |
N5 | C32 | N6 | H46 | 180.0° | 179.9° |
N5 | C32 | N6 | C33 | 0.1° | 0.0° |
C32 | N5 | C34 | C33 | 0.5° | 0.4° |
C32 | N5 | C34 | N7 | 179.8° | 179.7° |
C32 | N5 | C31 | H45 | 154.4° | 146.6° |
C34 | N5 | C32 | N6 | 0.4° | 0.3° |
N5 | C34 | C33 | N6 | 0.4° | 0.4° |
N5 | C34 | C33 | N7 | 179.7° | 179.9° |
N5 | C34 | C33 | C36 | 179.9° | 179.8° |
N5 | C34 | N7 | C35 | 179.7° | 180.0° |
C34 | N5 | C31 | H45 | 26.5° | 33.8° |
C34 | N5 | C32 | H46 | 179.6° | 179.8° |
C32 | N6 | C33 | C34 | 0.2° | 0.3° |
C32 | N6 | C33 | C36 | 179.6° | 180.0° |
N6 | C33 | C34 | C36 | 179.5° | 179.8° |
N6 | C33 | C34 | N7 | 179.8° | 179.7° |
N6 | C33 | C36 | N8 | 179.8° | 179.2° |
N6 | C33 | C36 | N9 | 0.5° | 0.0° |
C33 | N6 | C32 | H46 | 179.9° | 179.9° |
C33 | C34 | N7 | C35 | 0.1° | 0.2° |
C34 | C33 | C36 | N8 | 0.5° | 0.5° |
C34 | C33 | C36 | N9 | 179.9° | 179.7° |
C36 | C33 | C34 | N7 | 0.4° | 0.1° |
C33 | C36 | N8 | C35 | 0.3° | 0.7° |
C33 | C36 | N8 | N9 | 179.8° | 179.2° |
C33 | C36 | N9 | H48 | 179.7° | 0.0° |
C33 | C36 | N9 | H49 | 60.3° | 180.0° |
C34 | N7 | C35 | N8 | 0.0° | 0.0° |
C34 | N7 | C35 | H47 | 179.9° | 180.0° |
N7 | C35 | N8 | H47 | 180.0° | 180.0° |
N7 | C35 | N8 | C36 | 0.1° | 0.5° |
C35 | N8 | C36 | N9 | 179.9° | 179.9° |
C36 | N8 | C35 | H47 | 180.0° | 179.6° |
N8 | C36 | N9 | H48 | 0.0° | 179.2° |
N8 | C36 | N9 | H49 | 120.0° | 0.8° |
C36 | N9 | H48 | H49 | 120.0° | 179.9° |
H2 | N2 | C3 | H3 | 127.5° | 141.6° |
H2 | N2 | C3 | H4 | 118.9° | 19.4° |
H5 | C4 | C5 | H7 | 96.3° | 104.0° |
H6 | C4 | C5 | H7 | 25.8° | 136.8° |
H7 | C5 | C12 | H13 | 36.8° | 92.3° |
H7 | C5 | C12 | H14 | 159.4° | 147.5° |
H8 | C7 | C8 | H9 | 2.5° | 0.0° |
H9 | C8 | C9 | H10 | 0.6° | 0.0° |
H10 | C9 | C10 | H11 | 0.0° | 0.1° |
H11 | C10 | C11 | H12 | 1.1° | 0.1° |
H13 | C12 | C13 | H15 | 16.3° | 175.7° |
H14 | C12 | C13 | H15 | 138.9° | 55.5° |
H15 | C13 | O3 | H16 | 63.5° | 81.0° |
H15 | C13 | N3 | H17 | 107.3° | 134.9° |
H19 | C17 | H20 | H21 | 120.0° | 120.0° |
H22 | C19 | H23 | H24 | 120.0° | 120.0° |
H26 | C22 | C23 | H28 | 78.4° | 67.5° |
H27 | C22 | C23 | H28 | 162.8° | 172.6° |
H28 | C23 | O4 | H29 | 60.7° | 174.6° |
H28 | C23 | C24 | H30 | 170.8° | 180.0° |
H30 | C24 | O5 | H31 | 59.9° | 180.0° |
H30 | C24 | C25 | H32 | 162.5° | 180.0° |
H32 | C25 | O6 | H33 | 59.5° | 180.0° |
H32 | C25 | C26 | H34 | 41.4° | 65.0° |
H32 | C25 | C26 | H35 | 161.0° | 175.0° |
H38 | C27 | C28 | H40 | 66.3° | 174.6° |
H39 | C27 | C28 | H40 | 172.6° | 65.5° |
H40 | C28 | C29 | H41 | 115.1° | 123.7° |
H41 | C29 | O15 | H42 | 57.7° | 57.4° |
H41 | C29 | C30 | H43 | 27.6° | 21.4° |
H43 | C30 | O16 | H44 | 58.4° | 62.2° |
H43 | C30 | C31 | H45 | 163.2° | 160.3° |