VQP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | sing | 1.53Å | 1.52Å | |
C31 | C28 | sing | 1.53Å | 1.52Å | |
C30 | C28 | sing | 1.53Å | 1.52Å | |
C28 | C27 | sing | 1.53Å | 1.52Å | |
C27 | C26 | sing | 1.53Å | 1.53Å | |
C26 | N25 | sing | 1.46Å | 1.47Å | |
N25 | C23 | sing | 1.35Å | 1.36Å | |
O24 | C23 | doub | 1.22Å | 1.23Å | |
C23 | N22 | sing | 1.35Å | 1.36Å | |
N22 | C5 | sing | 1.40Å | 1.41Å | |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
F32 | C4 | sing | 1.35Å | 1.34Å | |
C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
C7 | N8 | sing | 1.40Å | 1.40Å | |
C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
N8 | C9 | sing | 1.40Å | 1.40Å | |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
F15 | C14 | sing | 1.35Å | 1.36Å | |
C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C16 | sing | 1.47Å | 1.47Å | |
C12 | N20 | sing | 1.36Å | 1.36Å | |
O17 | C16 | doub | 1.22Å | 1.21Å | |
C16 | N18 | sing | 1.35Å | 1.36Å | |
N20 | C19 | doub | 1.30Å | 1.30Å | |
N18 | C19 | sing | 1.36Å | 1.36Å | |
N18 | C21 | sing | 1.47Å | 1.47Å | |
C6 | H1 | sing | 1.08Å | 1.08Å | |
C10 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C26 | H6 | sing | 1.09Å | 1.10Å | |
C26 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C27 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C3 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å | |
C31 | H23 | sing | 1.09Å | 1.10Å | |
C31 | H24 | sing | 1.09Å | 1.10Å | |
N22 | H25 | sing | 0.97Å | 1.00Å | |
N25 | H26 | sing | 0.97Å | 1.00Å | |
N8 | H27 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C29 | C28 | C31 | 107.6° | 109.5° |
C29 | C28 | C30 | 109.8° | 109.5° |
C29 | C28 | C27 | 110.0° | 109.4° |
C28 | C29 | H15 | 109.5° | 109.5° |
C28 | C29 | H16 | 109.4° | 109.5° |
C28 | C29 | H17 | 109.5° | 109.5° |
C31 | C28 | C30 | 109.5° | 109.5° |
C31 | C28 | C27 | 111.0° | 109.5° |
C28 | C31 | H22 | 109.5° | 109.5° |
C28 | C31 | H23 | 109.5° | 109.5° |
C28 | C31 | H24 | 109.5° | 109.4° |
C30 | C28 | C27 | 109.0° | 109.5° |
C28 | C30 | H19 | 109.5° | 109.4° |
C28 | C30 | H20 | 109.5° | 109.4° |
C28 | C30 | H21 | 109.5° | 109.5° |
C28 | C27 | C26 | 110.0° | 109.5° |
C28 | C27 | H13 | 109.3° | 109.4° |
C28 | C27 | H14 | 109.4° | 109.5° |
C27 | C26 | N25 | 106.8° | 109.5° |
C27 | C26 | H6 | 110.1° | 109.4° |
C27 | C26 | H7 | 110.1° | 109.5° |
C26 | C27 | H13 | 109.4° | 109.5° |
C26 | C27 | H14 | 109.4° | 109.5° |
C26 | N25 | C23 | 119.4° | 120.0° |
N25 | C26 | H6 | 110.1° | 109.5° |
N25 | C26 | H7 | 110.1° | 109.5° |
C26 | N25 | H26 | 120.3° | 120.0° |
N25 | C23 | O24 | 119.2° | 120.0° |
N25 | C23 | N22 | 118.4° | 120.0° |
C23 | N25 | H26 | 120.3° | 120.0° |
O24 | C23 | N22 | 122.4° | 120.0° |
C23 | N22 | C5 | 125.8° | 120.1° |
C23 | N22 | H25 | 117.1° | 120.0° |
N22 | C5 | C6 | 127.5° | 120.0° |
N22 | C5 | C4 | 113.7° | 120.1° |
C5 | N22 | H25 | 117.1° | 119.9° |
C6 | C5 | C4 | 118.8° | 119.9° |
C5 | C6 | C7 | 119.5° | 119.8° |
C5 | C6 | H1 | 120.3° | 120.1° |
C5 | C4 | F32 | 117.9° | 120.0° |
C5 | C4 | C3 | 122.4° | 120.0° |
C6 | C7 | N8 | 118.6° | 120.0° |
C6 | C7 | C2 | 120.0° | 120.0° |
C7 | C6 | H1 | 120.3° | 120.1° |
F32 | C4 | C3 | 119.7° | 120.0° |
C4 | C3 | C2 | 119.4° | 120.1° |
C4 | C3 | H18 | 120.3° | 119.9° |
N8 | C7 | C2 | 121.4° | 120.0° |
C7 | N8 | C9 | 127.7° | 119.9° |
C7 | N8 | H27 | 116.1° | 120.1° |
C7 | C2 | C3 | 119.9° | 120.1° |
C7 | C2 | C1 | 122.9° | 120.0° |
N8 | C9 | C10 | 123.4° | 119.9° |
N8 | C9 | C14 | 116.5° | 119.8° |
C9 | N8 | H27 | 116.2° | 120.0° |
C10 | C9 | C14 | 120.1° | 120.4° |
C9 | C10 | C11 | 120.1° | 120.8° |
C9 | C10 | H2 | 119.9° | 119.6° |
C9 | C14 | F15 | 119.2° | 120.3° |
C9 | C14 | C13 | 120.2° | 119.4° |
C10 | C11 | C12 | 120.8° | 119.9° |
C11 | C10 | H2 | 119.9° | 119.6° |
C10 | C11 | H11 | 119.6° | 120.1° |
F15 | C14 | C13 | 120.5° | 120.3° |
C3 | C2 | C1 | 117.2° | 119.9° |
C2 | C3 | H18 | 120.3° | 120.0° |
C14 | C13 | C12 | 119.9° | 120.1° |
C14 | C13 | C16 | 122.2° | 121.9° |
C2 | C1 | H8 | 109.5° | 109.5° |
C2 | C1 | H9 | 109.5° | 109.5° |
C2 | C1 | H10 | 109.5° | 109.4° |
C11 | C12 | C13 | 118.9° | 119.5° |
C11 | C12 | N20 | 122.5° | 121.6° |
C12 | C11 | H11 | 119.6° | 120.1° |
C12 | C13 | C16 | 117.9° | 118.0° |
C13 | C12 | N20 | 118.6° | 119.0° |
C13 | C16 | O17 | 120.8° | 121.3° |
C13 | C16 | N18 | 118.2° | 117.4° |
C12 | N20 | C19 | 122.2° | 121.7° |
O17 | C16 | N18 | 121.0° | 121.3° |
C16 | N18 | C19 | 119.8° | 120.6° |
C16 | N18 | C21 | 119.8° | 119.7° |
N20 | C19 | N18 | 123.3° | 123.3° |
N20 | C19 | H12 | 118.4° | 118.4° |
C19 | N18 | C21 | 120.4° | 119.7° |
N18 | C19 | H12 | 118.3° | 118.3° |
N18 | C21 | H3 | 109.5° | 109.5° |
N18 | C21 | H4 | 109.5° | 109.5° |
N18 | C21 | H5 | 109.5° | 109.5° |
H3 | C21 | H4 | 109.4° | 109.5° |
H3 | C21 | H5 | 109.5° | 109.5° |
H4 | C21 | H5 | 109.4° | 109.4° |
H6 | C26 | H7 | 109.5° | 109.5° |
H8 | C1 | H9 | 109.5° | 109.5° |
H8 | C1 | H10 | 109.5° | 109.5° |
H9 | C1 | H10 | 109.5° | 109.5° |
H13 | C27 | H14 | 109.4° | 109.5° |
H15 | C29 | H16 | 109.5° | 109.4° |
H15 | C29 | H17 | 109.5° | 109.5° |
H16 | C29 | H17 | 109.5° | 109.5° |
H19 | C30 | H20 | 109.5° | 109.5° |
H19 | C30 | H21 | 109.4° | 109.5° |
H20 | C30 | H21 | 109.5° | 109.6° |
H22 | C31 | H23 | 109.5° | 109.5° |
H22 | C31 | H24 | 109.5° | 109.5° |
H23 | C31 | H24 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C29 | C28 | C31 | C30 | 119.3° | 120.0° |
C29 | C28 | C31 | C27 | 120.3° | 120.0° |
C29 | C28 | C30 | C27 | 120.5° | 120.0° |
C29 | C28 | C27 | C26 | 67.5° | 60.0° |
C29 | C28 | C27 | H13 | 52.6° | 60.0° |
C29 | C28 | C27 | H14 | 172.5° | 179.9° |
C28 | C29 | H15 | H16 | 120.0° | 120.0° |
C28 | C29 | H15 | H17 | 120.0° | 120.0° |
C28 | C29 | H16 | H17 | 120.0° | 120.0° |
C29 | C28 | C30 | H19 | 180.0° | 180.0° |
C29 | C28 | C30 | H20 | 60.0° | 60.1° |
C29 | C28 | C30 | H21 | 60.0° | 60.0° |
C29 | C28 | C31 | H22 | 180.0° | 60.0° |
C29 | C28 | C31 | H23 | 60.0° | 60.1° |
C29 | C28 | C31 | H24 | 60.0° | 180.0° |
C31 | C28 | C30 | C27 | 121.6° | 120.0° |
C31 | C28 | C27 | C26 | 173.6° | 60.0° |
C31 | C28 | C27 | H13 | 66.3° | 180.0° |
C31 | C28 | C27 | H14 | 53.5° | 60.0° |
C31 | C28 | C29 | H15 | 180.0° | 180.0° |
C31 | C28 | C29 | H16 | 60.0° | 60.0° |
C31 | C28 | C29 | H17 | 60.0° | 60.0° |
C31 | C28 | C30 | H19 | 62.1° | 60.0° |
C31 | C28 | C30 | H20 | 57.9° | 60.0° |
C31 | C28 | C30 | H21 | 177.9° | 180.0° |
C28 | C31 | H22 | H23 | 120.0° | 120.1° |
C28 | C31 | H22 | H24 | 120.0° | 120.0° |
C28 | C31 | H23 | H24 | 120.0° | 120.0° |
C30 | C28 | C27 | C26 | 52.9° | 180.0° |
C30 | C28 | C27 | H13 | 173.0° | 60.0° |
C30 | C28 | C27 | H14 | 67.2° | 60.0° |
C30 | C28 | C29 | H15 | 60.9° | 60.0° |
C30 | C28 | C29 | H16 | 59.1° | 60.0° |
C30 | C28 | C29 | H17 | 179.1° | 180.0° |
C28 | C30 | H19 | H20 | 120.0° | 120.0° |
C28 | C30 | H19 | H21 | 120.0° | 120.0° |
C28 | C30 | H20 | H21 | 120.0° | 120.0° |
C30 | C28 | C31 | H22 | 60.7° | 180.0° |
C30 | C28 | C31 | H23 | 179.2° | 60.0° |
C30 | C28 | C31 | H24 | 59.3° | 60.0° |
C28 | C27 | C26 | H13 | 120.1° | 120.0° |
C28 | C27 | C26 | H14 | 120.1° | 120.0° |
C28 | C27 | C26 | N25 | 167.7° | 180.0° |
C28 | C27 | C26 | H6 | 72.7° | 60.0° |
C28 | C27 | C26 | H7 | 48.1° | 60.0° |
C28 | C27 | H13 | H14 | 119.8° | 119.9° |
C27 | C28 | C29 | H15 | 59.0° | 60.0° |
C27 | C28 | C29 | H16 | 179.0° | 180.0° |
C27 | C28 | C29 | H17 | 61.0° | 60.0° |
C27 | C28 | C30 | H19 | 59.5° | 60.0° |
C27 | C28 | C30 | H20 | 179.5° | 180.0° |
C27 | C28 | C30 | H21 | 60.5° | 59.9° |
C27 | C28 | C31 | H22 | 59.7° | 60.0° |
C27 | C28 | C31 | H23 | 60.4° | 180.0° |
C27 | C28 | C31 | H24 | 179.7° | 60.0° |
C27 | C26 | N25 | H6 | 119.6° | 119.9° |
C27 | C26 | N25 | H7 | 119.6° | 120.0° |
C27 | C26 | N25 | C23 | 114.6° | 179.9° |
C27 | C26 | H6 | H7 | 121.2° | 120.0° |
C26 | C27 | H13 | H14 | 119.8° | 120.0° |
C27 | C26 | N25 | H26 | 65.4° | 0.1° |
C26 | N25 | C23 | H26 | 180.0° | 179.9° |
C26 | N25 | C23 | O24 | 3.5° | 0.1° |
C26 | N25 | C23 | N22 | 177.3° | 180.0° |
N25 | C26 | H6 | H7 | 121.2° | 120.0° |
N25 | C26 | C27 | H13 | 47.6° | 60.0° |
N25 | C26 | C27 | H14 | 72.2° | 60.0° |
N25 | C23 | O24 | N22 | 179.2° | 179.9° |
N25 | C23 | N22 | C5 | 176.2° | 174.3° |
C23 | N25 | C26 | H6 | 5.0° | 60.0° |
C23 | N25 | C26 | H7 | 125.8° | 60.0° |
N25 | C23 | N22 | H25 | 3.8° | 5.8° |
O24 | C23 | N22 | C5 | 4.6° | 5.6° |
O24 | C23 | N22 | H25 | 175.5° | 174.3° |
O24 | C23 | N25 | H26 | 176.6° | 180.0° |
C23 | N22 | C5 | H25 | 180.0° | 179.9° |
C23 | N22 | C5 | C6 | 45.6° | 24.8° |
C23 | N22 | C5 | C4 | 133.0° | 155.2° |
N22 | C23 | N25 | H26 | 2.7° | 0.1° |
N22 | C5 | C6 | C4 | 178.6° | 180.0° |
N22 | C5 | C6 | C7 | 179.2° | 180.0° |
N22 | C5 | C4 | F32 | 1.2° | 0.2° |
N22 | C5 | C4 | C3 | 179.9° | 180.0° |
N22 | C5 | C6 | H1 | 0.8° | 0.0° |
C5 | C6 | C7 | H1 | 180.0° | 180.0° |
C6 | C5 | C4 | F32 | 179.9° | 179.7° |
C6 | C5 | C4 | C3 | 1.1° | 0.0° |
C5 | C6 | C7 | N8 | 178.5° | 180.0° |
C5 | C6 | C7 | C2 | 0.4° | 0.0° |
C6 | C5 | N22 | H25 | 134.4° | 155.3° |
C4 | C5 | C6 | C7 | 0.6° | 0.0° |
C5 | C4 | F32 | C3 | 179.0° | 179.8° |
C5 | C4 | C3 | C2 | 0.5° | 0.1° |
C4 | C5 | C6 | H1 | 179.4° | 180.0° |
C5 | C4 | C3 | H18 | 179.5° | 180.0° |
C4 | C5 | N22 | H25 | 47.0° | 24.7° |
C6 | C7 | N8 | C2 | 178.0° | 180.0° |
C6 | C7 | N8 | C9 | 117.3° | 104.7° |
C6 | C7 | C2 | C3 | 1.1° | 0.0° |
C6 | C7 | C2 | C1 | 179.5° | 180.0° |
C6 | C7 | N8 | H27 | 62.7° | 75.3° |
F32 | C4 | C3 | C2 | 179.4° | 179.7° |
F32 | C4 | C3 | H18 | 0.6° | 0.2° |
C4 | C3 | C2 | C7 | 0.6° | 0.0° |
C4 | C3 | C2 | H18 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 179.9° | 180.0° |
C7 | N8 | C9 | H27 | 180.0° | 180.0° |
C7 | N8 | C9 | C10 | 7.2° | 4.8° |
C7 | N8 | C9 | C14 | 173.0° | 175.2° |
N8 | C7 | C2 | C3 | 179.1° | 180.0° |
N8 | C7 | C2 | C1 | 1.5° | 0.0° |
N8 | C7 | C6 | H1 | 1.5° | 0.0° |
C2 | C7 | N8 | C9 | 64.7° | 75.3° |
C7 | C2 | C3 | C1 | 179.5° | 180.0° |
C2 | C7 | C6 | H1 | 179.5° | 180.0° |
C7 | C2 | C1 | H8 | 90.3° | 90.0° |
C7 | C2 | C1 | H9 | 149.7° | 150.0° |
C7 | C2 | C1 | H10 | 29.7° | 30.0° |
C7 | C2 | C3 | H18 | 179.4° | 180.0° |
C2 | C7 | N8 | H27 | 115.3° | 104.6° |
N8 | C9 | C10 | C14 | 179.8° | 180.0° |
N8 | C9 | C10 | C11 | 179.7° | 180.0° |
N8 | C9 | C14 | F15 | 0.3° | 0.2° |
N8 | C9 | C14 | C13 | 179.6° | 179.5° |
N8 | C9 | C10 | H2 | 0.3° | 0.3° |
C9 | C10 | C11 | H2 | 180.0° | 179.7° |
C10 | C9 | C14 | F15 | 179.9° | 179.7° |
C10 | C9 | C14 | C13 | 0.6° | 0.5° |
C9 | C10 | C11 | C12 | 0.3° | 0.3° |
C9 | C10 | C11 | H11 | 179.7° | 179.7° |
C10 | C9 | N8 | H27 | 172.8° | 175.2° |
C14 | C9 | C10 | C11 | 0.5° | 0.0° |
C9 | C14 | F15 | C13 | 179.3° | 179.2° |
C9 | C14 | C13 | C12 | 0.6° | 0.8° |
C9 | C14 | C13 | C16 | 179.7° | 179.7° |
C14 | C9 | C10 | H2 | 179.5° | 179.7° |
C14 | C9 | N8 | H27 | 7.0° | 4.8° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.3° | 0.0° |
C10 | C11 | C12 | N20 | 179.3° | 179.9° |
F15 | C14 | C13 | C12 | 179.9° | 180.0° |
F15 | C14 | C13 | C16 | 0.5° | 0.5° |
C3 | C2 | C1 | H8 | 90.2° | 90.0° |
C3 | C2 | C1 | H9 | 29.8° | 30.0° |
C3 | C2 | C1 | H10 | 149.8° | 150.0° |
C14 | C13 | C12 | C11 | 0.4° | 0.6° |
C14 | C13 | C12 | C16 | 179.7° | 179.5° |
C14 | C13 | C12 | N20 | 179.5° | 179.5° |
C14 | C13 | C16 | O17 | 1.0° | 0.4° |
C14 | C13 | C16 | N18 | 178.8° | 179.5° |
C2 | C1 | H8 | H9 | 120.0° | 120.0° |
C2 | C1 | H8 | H10 | 120.0° | 119.9° |
C2 | C1 | H9 | H10 | 120.0° | 120.0° |
C1 | C2 | C3 | H18 | 0.1° | 0.0° |
C11 | C12 | C13 | N20 | 179.1° | 179.9° |
C11 | C12 | C13 | C16 | 179.9° | 179.9° |
C11 | C12 | N20 | C19 | 178.3° | 179.9° |
C12 | C11 | C10 | H2 | 179.7° | 180.0° |
C12 | C13 | C16 | O17 | 178.7° | 179.9° |
C12 | C13 | C16 | N18 | 1.5° | 0.0° |
C13 | C12 | N20 | C19 | 0.8° | 0.0° |
C13 | C12 | C11 | H11 | 179.7° | 180.0° |
C16 | C13 | C12 | N20 | 0.8° | 0.0° |
C13 | C16 | O17 | N18 | 179.8° | 179.9° |
C13 | C16 | N18 | C19 | 0.7° | 0.1° |
C13 | C16 | N18 | C21 | 179.6° | 180.0° |
C12 | N20 | C19 | N18 | 1.7° | 0.0° |
N20 | C12 | C11 | H11 | 0.7° | 0.1° |
C12 | N20 | C19 | H12 | 178.3° | 179.9° |
O17 | C16 | N18 | C19 | 179.5° | 180.0° |
O17 | C16 | N18 | C21 | 0.6° | 0.1° |
C16 | N18 | C19 | N20 | 0.9° | 0.1° |
C16 | N18 | C19 | C21 | 178.8° | 179.9° |
C16 | N18 | C21 | H3 | 180.0° | 90.0° |
C16 | N18 | C21 | H4 | 60.0° | 150.0° |
C16 | N18 | C21 | H5 | 60.0° | 30.1° |
C16 | N18 | C19 | H12 | 179.1° | 180.0° |
N20 | C19 | N18 | H12 | 180.0° | 179.8° |
N20 | C19 | N18 | C21 | 178.0° | 180.0° |
C19 | N18 | C21 | H3 | 1.1° | 89.9° |
C19 | N18 | C21 | H4 | 118.9° | 30.1° |
C19 | N18 | C21 | H5 | 121.2° | 150.0° |
N18 | C21 | H3 | H4 | 120.0° | 120.0° |
N18 | C21 | H3 | H5 | 120.1° | 120.0° |
N18 | C21 | H4 | H5 | 120.0° | 120.0° |
C21 | N18 | C19 | H12 | 2.1° | 0.1° |
H2 | C10 | C11 | H11 | 0.3° | 0.0° |
H3 | C21 | H4 | H5 | 120.0° | 120.0° |
H6 | C26 | C27 | H13 | 167.2° | 60.0° |
H6 | C26 | C27 | H14 | 47.4° | 180.0° |
H6 | C26 | N25 | H26 | 175.0° | 119.9° |
H7 | C26 | C27 | H13 | 71.9° | 180.0° |
H7 | C26 | C27 | H14 | 168.2° | 60.0° |
H7 | C26 | N25 | H26 | 54.2° | 120.1° |
H8 | C1 | H9 | H10 | 120.0° | 120.0° |
H15 | C29 | H16 | H17 | 120.0° | 120.0° |
H19 | C30 | H20 | H21 | 119.9° | 120.0° |
H22 | C31 | H23 | H24 | 120.0° | 120.0° |