V3O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | C5 | sing | 1.76Å | 1.72Å | Aromatic |
S1 | C6 | sing | 1.76Å | 1.74Å | Aromatic |
C5 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
C6 | N1 | sing | 1.39Å | 1.35Å | |
C6 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
N1 | C7 | sing | 1.40Å | 1.41Å | |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C4 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.48Å | 1.43Å | |
C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
C3 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
C2 | N4 | sing | 1.32Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | CL1 | sing | 1.74Å | 1.74Å | |
N4 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
S2 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
C13 | N3 | sing | 1.39Å | 1.39Å | |
N3 | C14 | sing | 1.35Å | 1.37Å | |
C15 | C14 | sing | 1.51Å | 1.49Å | |
C14 | O1 | doub | 1.21Å | 1.22Å | |
C9 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
N1 | H3 | sing | 0.97Å | 1.00Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
N3 | H5 | sing | 0.97Å | 1.00Å | |
C15 | H6 | sing | 1.09Å | 1.10Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C8 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | S1 | C6 | 91.3° | 90.1° |
S1 | C5 | C4 | 109.0° | 108.3° |
S1 | C5 | H2 | 125.5° | 125.8° |
S1 | C6 | N1 | 121.0° | 125.2° |
S1 | C6 | N2 | 112.3° | 109.5° |
C5 | C4 | N2 | 114.9° | 115.2° |
C5 | C4 | C3 | 127.7° | 122.4° |
C4 | C5 | H2 | 125.5° | 125.9° |
N1 | C6 | N2 | 126.8° | 125.2° |
C6 | N1 | C7 | 130.7° | 120.0° |
C6 | N1 | H3 | 114.6° | 120.0° |
C6 | N2 | C4 | 112.5° | 116.8° |
N1 | C7 | C12 | 115.8° | 120.1° |
N1 | C7 | C8 | 124.9° | 120.1° |
C7 | N1 | H3 | 114.6° | 120.0° |
C1 | C2 | C3 | 129.2° | 122.3° |
C1 | C2 | N4 | 117.5° | 122.2° |
C2 | C1 | H9 | 109.5° | 109.4° |
C2 | C1 | H10 | 109.5° | 109.4° |
C2 | C1 | H11 | 109.5° | 109.5° |
N2 | C4 | C3 | 117.3° | 122.4° |
C4 | C3 | C2 | 130.0° | 125.9° |
C4 | C3 | S2 | 120.7° | 126.0° |
C7 | C12 | C11 | 120.5° | 119.9° |
C12 | C7 | C8 | 119.0° | 119.8° |
C7 | C12 | H12 | 119.8° | 120.0° |
C12 | C11 | C10 | 119.4° | 120.1° |
C12 | C11 | H4 | 120.3° | 119.9° |
C11 | C12 | H12 | 119.8° | 120.1° |
C7 | C8 | C9 | 120.2° | 120.0° |
C7 | C8 | H13 | 119.9° | 120.0° |
C2 | C3 | S2 | 109.3° | 108.1° |
C3 | C2 | N4 | 113.3° | 115.5° |
C3 | S2 | C13 | 91.0° | 89.9° |
C2 | N4 | C13 | 113.8° | 117.2° |
C11 | C10 | C9 | 121.5° | 120.1° |
C11 | C10 | CL1 | 118.3° | 120.0° |
C10 | C11 | H4 | 120.3° | 120.0° |
C8 | C9 | C10 | 119.3° | 120.0° |
C8 | C9 | H1 | 120.4° | 120.0° |
C9 | C8 | H13 | 119.9° | 120.0° |
C9 | C10 | CL1 | 120.1° | 119.9° |
C10 | C9 | H1 | 120.4° | 119.9° |
N4 | C13 | S2 | 112.7° | 109.3° |
N4 | C13 | N3 | 120.2° | 125.4° |
S2 | C13 | N3 | 127.1° | 125.4° |
C13 | N3 | C14 | 128.0° | 120.0° |
C13 | N3 | H5 | 116.0° | 119.9° |
N3 | C14 | C15 | 116.9° | 120.0° |
N3 | C14 | O1 | 120.6° | 120.0° |
C14 | N3 | H5 | 116.0° | 120.0° |
C15 | C14 | O1 | 122.5° | 120.0° |
C14 | C15 | H6 | 109.5° | 109.4° |
C14 | C15 | H7 | 109.5° | 109.4° |
C14 | C15 | H8 | 109.5° | 109.5° |
H6 | C15 | H7 | 109.5° | 109.5° |
H6 | C15 | H8 | 109.5° | 109.5° |
H7 | C15 | H8 | 109.5° | 109.5° |
H9 | C1 | H10 | 109.5° | 109.5° |
H9 | C1 | H11 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C5 | C4 | H2 | 180.0° | 179.8° |
C5 | S1 | C6 | N1 | 179.7° | 179.9° |
C5 | S1 | C6 | N2 | 0.0° | 0.3° |
S1 | C5 | C4 | N2 | 1.9° | 0.2° |
S1 | C5 | C4 | C3 | 178.0° | 179.7° |
C6 | S1 | C5 | C4 | 1.1° | 0.3° |
S1 | C6 | N1 | N2 | 179.6° | 179.8° |
S1 | C6 | N1 | C7 | 163.9° | 6.6° |
S1 | C6 | N2 | C4 | 1.1° | 0.3° |
C6 | S1 | C5 | H2 | 178.9° | 180.0° |
S1 | C6 | N1 | H3 | 16.1° | 173.5° |
C5 | C4 | N2 | C6 | 2.0° | 0.1° |
C5 | C4 | N2 | C3 | 176.5° | 179.9° |
C5 | C4 | C3 | C2 | 9.8° | 179.9° |
C5 | C4 | C3 | S2 | 170.2° | 0.1° |
C6 | N1 | C7 | H3 | 180.0° | 179.9° |
N1 | C6 | N2 | C4 | 179.3° | 180.0° |
C6 | N1 | C7 | C12 | 165.4° | 143.9° |
C6 | N1 | C7 | C8 | 7.7° | 35.8° |
N2 | C6 | N1 | C7 | 16.4° | 173.6° |
C6 | N2 | C4 | C3 | 178.5° | 180.0° |
N2 | C6 | N1 | H3 | 163.5° | 6.3° |
N1 | C7 | C12 | C8 | 173.6° | 179.7° |
N1 | C7 | C12 | C11 | 176.7° | 179.7° |
N1 | C7 | C8 | C9 | 176.6° | 180.0° |
N1 | C7 | C12 | H12 | 3.3° | 0.3° |
N1 | C7 | C8 | H13 | 3.4° | 0.1° |
C1 | C2 | C3 | C4 | 1.0° | 0.3° |
C1 | C2 | C3 | N4 | 178.3° | 179.8° |
C1 | C2 | C3 | S2 | 179.0° | 179.8° |
C1 | C2 | N4 | C13 | 179.6° | 180.0° |
C2 | C1 | H9 | H10 | 120.0° | 119.9° |
C2 | C1 | H9 | H11 | 120.0° | 120.0° |
C2 | C1 | H10 | H11 | 120.0° | 120.0° |
N2 | C4 | C3 | C2 | 166.2° | 0.0° |
N2 | C4 | C3 | S2 | 13.8° | 180.0° |
N2 | C4 | C5 | H2 | 178.1° | 179.9° |
C4 | C3 | C2 | S2 | 180.0° | 180.0° |
C4 | C3 | C2 | N4 | 179.3° | 179.9° |
C4 | C3 | S2 | C13 | 179.8° | 179.8° |
C3 | C4 | C5 | H2 | 2.0° | 0.0° |
C7 | C12 | C11 | H12 | 180.0° | 180.0° |
C7 | C12 | C11 | C10 | 0.7° | 0.5° |
C12 | C7 | C8 | C9 | 3.7° | 0.3° |
C12 | C7 | N1 | H3 | 14.6° | 36.2° |
C7 | C12 | C11 | H4 | 179.3° | 179.7° |
C12 | C7 | C8 | H13 | 176.3° | 179.7° |
C11 | C12 | C7 | C8 | 3.1° | 0.0° |
C12 | C11 | C10 | H4 | 180.0° | 179.2° |
C12 | C11 | C10 | C9 | 1.2° | 0.8° |
C12 | C11 | C10 | CL1 | 179.5° | 179.2° |
C7 | C8 | C9 | H13 | 180.0° | 180.0° |
C7 | C8 | C9 | C10 | 1.8° | 0.0° |
C7 | C8 | C9 | H1 | 178.1° | 180.0° |
C8 | C7 | N1 | H3 | 172.2° | 144.1° |
C8 | C7 | C12 | H12 | 176.9° | 180.0° |
C3 | C2 | N4 | C13 | 1.1° | 0.2° |
C2 | C3 | S2 | C13 | 0.2° | 0.2° |
C3 | C2 | C1 | H9 | 178.2° | 89.7° |
C3 | C2 | C1 | H10 | 61.8° | 30.3° |
C3 | C2 | C1 | H11 | 58.2° | 150.2° |
S2 | C3 | C2 | N4 | 0.7° | 0.0° |
C3 | S2 | C13 | N4 | 0.5° | 0.3° |
C3 | S2 | C13 | N3 | 179.1° | 179.9° |
C2 | N4 | C13 | S2 | 1.0° | 0.4° |
C2 | N4 | C13 | N3 | 179.7° | 179.9° |
N4 | C2 | C1 | H9 | 0.0° | 90.0° |
N4 | C2 | C1 | H10 | 120.0° | 150.0° |
N4 | C2 | C1 | H11 | 120.0° | 30.0° |
C11 | C10 | C9 | C8 | 0.6° | 0.5° |
C11 | C10 | C9 | CL1 | 179.3° | 180.0° |
C11 | C10 | C9 | H1 | 179.4° | 179.4° |
C10 | C11 | C12 | H12 | 179.3° | 179.5° |
C8 | C9 | C10 | H1 | 180.0° | 180.0° |
C8 | C9 | C10 | CL1 | 179.9° | 179.5° |
C9 | C10 | C11 | H4 | 178.8° | 180.0° |
C10 | C9 | C8 | H13 | 178.2° | 180.0° |
CL1 | C10 | C9 | H1 | 0.1° | 0.5° |
CL1 | C10 | C11 | H4 | 0.5° | 0.0° |
N4 | C13 | S2 | N3 | 178.6° | 179.6° |
N4 | C13 | N3 | C14 | 173.9° | 0.0° |
N4 | C13 | N3 | H5 | 6.1° | 180.0° |
S2 | C13 | N3 | C14 | 4.6° | 179.5° |
S2 | C13 | N3 | H5 | 175.4° | 0.4° |
C13 | N3 | C14 | H5 | 180.0° | 180.0° |
C13 | N3 | C14 | C15 | 2.4° | 180.0° |
C13 | N3 | C14 | O1 | 176.6° | 0.0° |
N3 | C14 | C15 | O1 | 179.0° | 180.0° |
N3 | C14 | C15 | H6 | 179.0° | 0.1° |
N3 | C14 | C15 | H7 | 61.0° | 120.0° |
N3 | C14 | C15 | H8 | 59.0° | 120.0° |
C15 | C14 | N3 | H5 | 177.6° | 0.0° |
C14 | C15 | H6 | H7 | 120.0° | 119.9° |
C14 | C15 | H6 | H8 | 120.0° | 120.0° |
C14 | C15 | H7 | H8 | 120.0° | 120.0° |
O1 | C14 | N3 | H5 | 3.4° | 180.0° |
O1 | C14 | C15 | H6 | 0.0° | 180.0° |
O1 | C14 | C15 | H7 | 120.0° | 60.0° |
O1 | C14 | C15 | H8 | 120.0° | 60.0° |
H1 | C9 | C8 | H13 | 1.8° | 0.0° |
H4 | C11 | C12 | H12 | 0.7° | 0.2° |
H6 | C15 | H7 | H8 | 120.0° | 120.0° |
H9 | C1 | H10 | H11 | 120.0° | 120.0° |