MVX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N2 | C8 | doub | 1.30Å | 1.30Å | Aromatic |
N2 | N1 | sing | 1.28Å | 1.39Å | Aromatic |
C8 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
N1 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
N3 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
N3 | C9 | sing | 1.47Å | 1.48Å | |
C7 | N | sing | 1.39Å | 1.37Å | |
N | C6 | sing | 1.35Å | 1.36Å | |
C9 | C10 | sing | 1.53Å | 1.49Å | |
C9 | C11 | sing | 1.53Å | 1.49Å | |
C10 | C11 | sing | 1.53Å | 1.50Å | |
O1 | C6 | doub | 1.21Å | 1.23Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
CL | C | sing | 1.74Å | 1.73Å | |
C13 | C | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C12 | sing | 1.52Å | 1.51Å | |
C5 | C4 | sing | 1.55Å | 1.53Å | |
C12 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
C3 | O | sing | 1.36Å | 1.38Å | |
C4 | O | sing | 1.44Å | 1.45Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
C2 | H8 | sing | 1.08Å | 1.08Å | |
C1 | H9 | sing | 1.08Å | 1.08Å | |
N | H10 | sing | 0.97Å | 1.00Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | N2 | N1 | 107.3° | 110.0° |
N2 | C8 | N3 | 111.2° | 107.3° |
N2 | C8 | H4 | 124.4° | 126.3° |
N2 | N1 | C7 | 107.1° | 109.9° |
C8 | N3 | C7 | 104.0° | 105.8° |
C8 | N3 | C9 | 128.2° | 127.1° |
N3 | C8 | H4 | 124.4° | 126.4° |
N1 | C7 | N3 | 110.3° | 107.0° |
N1 | C7 | N | 127.5° | 126.5° |
C7 | N3 | C9 | 127.7° | 127.1° |
N3 | C7 | N | 122.2° | 126.4° |
N3 | C9 | C10 | 118.4° | 117.5° |
N3 | C9 | C11 | 118.4° | 117.5° |
N3 | C9 | H11 | 116.2° | 115.6° |
C7 | N | C6 | 126.1° | 120.0° |
C7 | N | H10 | 117.0° | 120.0° |
N | C6 | O1 | 122.7° | 120.0° |
N | C6 | C5 | 114.8° | 120.0° |
C6 | N | H10 | 116.9° | 120.0° |
C10 | C9 | C11 | 60.3° | 60.0° |
C9 | C10 | C11 | 59.8° | 60.0° |
C9 | C10 | H5 | 120.0° | 117.5° |
C9 | C10 | H6 | 120.0° | 117.5° |
C10 | C9 | H11 | 116.0° | 117.5° |
C9 | C11 | C10 | 59.9° | 60.0° |
C11 | C9 | H11 | 116.0° | 117.5° |
C9 | C11 | H12 | 120.0° | 117.5° |
C9 | C11 | H13 | 120.0° | 117.5° |
C11 | C10 | H5 | 120.0° | 117.5° |
C11 | C10 | H6 | 120.0° | 117.5° |
C10 | C11 | H12 | 120.0° | 117.5° |
C10 | C11 | H13 | 120.0° | 117.5° |
O1 | C6 | C5 | 122.6° | 120.0° |
C6 | C5 | C12 | 110.7° | 110.9° |
C6 | C5 | C4 | 109.2° | 110.9° |
C6 | C5 | H3 | 111.6° | 110.8° |
CL | C | C13 | 118.8° | 120.1° |
CL | C | C1 | 119.1° | 120.1° |
C | C13 | C12 | 118.7° | 120.0° |
C13 | C | C1 | 121.9° | 119.7° |
C | C13 | H7 | 120.7° | 120.0° |
C13 | C12 | C5 | 131.5° | 132.2° |
C13 | C12 | C3 | 119.3° | 120.8° |
C12 | C13 | H7 | 120.6° | 120.1° |
C | C1 | C2 | 119.5° | 120.4° |
C | C1 | H9 | 120.3° | 119.8° |
C12 | C5 | C4 | 101.5° | 102.0° |
C5 | C12 | C3 | 109.1° | 107.0° |
C12 | C5 | H3 | 111.8° | 110.9° |
C5 | C4 | O | 105.5° | 102.8° |
C5 | C4 | H1 | 110.4° | 110.8° |
C5 | C4 | H2 | 110.5° | 110.9° |
C4 | C5 | H3 | 111.6° | 111.0° |
C12 | C3 | C2 | 122.2° | 118.9° |
C12 | C3 | O | 110.5° | 111.2° |
C1 | C2 | C3 | 118.4° | 120.2° |
C1 | C2 | H8 | 120.8° | 119.8° |
C2 | C1 | H9 | 120.2° | 119.8° |
C2 | C3 | O | 127.2° | 129.9° |
C3 | C2 | H8 | 120.8° | 119.9° |
C3 | O | C4 | 109.9° | 109.3° |
O | C4 | H1 | 110.5° | 110.7° |
O | C4 | H2 | 110.4° | 110.7° |
H1 | C4 | H2 | 109.4° | 110.7° |
H5 | C10 | H6 | 109.5° | 115.5° |
H12 | C11 | H13 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C8 | N3 | H4 | 180.0° | 180.0° |
C8 | N2 | N1 | C7 | 0.2° | 0.0° |
N2 | C8 | N3 | C7 | 0.2° | 0.0° |
N2 | C8 | N3 | C9 | 177.2° | 180.0° |
N1 | N2 | C8 | N3 | 0.3° | 0.0° |
N2 | N1 | C7 | N3 | 0.1° | 0.0° |
N2 | N1 | C7 | N | 178.4° | 180.0° |
N1 | N2 | C8 | H4 | 179.8° | 180.0° |
C8 | N3 | C7 | N1 | 0.1° | 0.0° |
C8 | N3 | C7 | C9 | 177.4° | 180.0° |
C8 | N3 | C7 | N | 178.7° | 179.9° |
C8 | N3 | C9 | C10 | 36.5° | 60.0° |
C8 | N3 | C9 | C11 | 106.1° | 8.6° |
C8 | N3 | C9 | H11 | 108.7° | 154.3° |
N1 | C7 | N3 | N | 178.6° | 179.9° |
N1 | C7 | N3 | C9 | 177.4° | 180.0° |
N1 | C7 | N | C6 | 80.8° | 0.1° |
N1 | C7 | N | H10 | 99.2° | 180.0° |
N3 | C7 | N | C6 | 97.6° | 180.0° |
C7 | N3 | C9 | C10 | 140.3° | 120.0° |
C7 | N3 | C9 | C11 | 70.7° | 171.4° |
C7 | N3 | C8 | H4 | 179.8° | 180.0° |
N3 | C7 | N | H10 | 82.4° | 0.1° |
C7 | N3 | C9 | H11 | 74.5° | 25.7° |
C9 | N3 | C7 | N | 1.2° | 0.1° |
N3 | C9 | C10 | C11 | 108.3° | 107.5° |
N3 | C9 | C10 | H11 | 145.2° | 145.0° |
N3 | C9 | C11 | H11 | 145.3° | 145.1° |
C9 | N3 | C8 | H4 | 2.8° | 0.0° |
N3 | C9 | C10 | H5 | 1.1° | 0.0° |
N3 | C9 | C10 | H6 | 142.3° | 145.0° |
N3 | C9 | C11 | H12 | 142.3° | 0.0° |
N3 | C9 | C11 | H13 | 1.1° | 145.0° |
C7 | N | C6 | H10 | 180.0° | 179.9° |
C7 | N | C6 | O1 | 2.3° | 0.1° |
C7 | N | C6 | C5 | 178.6° | 180.0° |
N | C6 | O1 | C5 | 179.1° | 180.0° |
N | C6 | C5 | C12 | 133.7° | 179.9° |
N | C6 | C5 | C4 | 115.4° | 67.5° |
N | C6 | C5 | H3 | 8.5° | 56.3° |
C10 | C9 | C11 | H11 | 106.4° | 107.5° |
C9 | C10 | C11 | H5 | 109.4° | 107.5° |
C9 | C10 | C11 | H6 | 109.4° | 107.5° |
C9 | C10 | H5 | H6 | 144.8° | 145.7° |
C10 | C9 | C11 | H12 | 109.4° | 107.5° |
C10 | C9 | C11 | H13 | 109.4° | 107.5° |
C9 | C11 | H12 | H13 | 144.8° | 145.7° |
C11 | C10 | H5 | H6 | 144.8° | 145.6° |
C10 | C11 | H12 | H13 | 144.8° | 145.7° |
O1 | C6 | C5 | C12 | 47.2° | 0.0° |
O1 | C6 | C5 | C4 | 63.8° | 112.6° |
O1 | C6 | C5 | H3 | 172.4° | 123.7° |
O1 | C6 | N | H10 | 177.7° | 180.0° |
C6 | C5 | C12 | C13 | 77.2° | 46.4° |
C6 | C5 | C12 | C4 | 115.9° | 118.2° |
C6 | C5 | C12 | H3 | 125.1° | 123.6° |
C6 | C5 | C4 | H3 | 123.8° | 123.7° |
C6 | C5 | C12 | C3 | 98.6° | 133.6° |
C6 | C5 | C4 | O | 99.1° | 143.4° |
C6 | C5 | C4 | H1 | 20.3° | 25.1° |
C6 | C5 | C4 | H2 | 141.5° | 98.2° |
C5 | C6 | N | H10 | 1.4° | 0.0° |
CL | C | C13 | C1 | 175.9° | 180.0° |
CL | C | C13 | C12 | 174.4° | 180.0° |
CL | C | C1 | C2 | 173.0° | 179.8° |
CL | C | C13 | H7 | 5.6° | 0.0° |
CL | C | C1 | H9 | 7.0° | 0.2° |
C | C13 | C12 | H7 | 180.0° | 180.0° |
C | C13 | C12 | C5 | 174.2° | 179.6° |
C | C13 | C12 | C3 | 1.2° | 0.3° |
C13 | C | C1 | C2 | 2.9° | 0.2° |
C13 | C | C1 | H9 | 177.1° | 179.8° |
C12 | C13 | C | C1 | 1.6° | 0.0° |
C13 | C12 | C5 | C3 | 175.8° | 179.9° |
C13 | C12 | C5 | C4 | 167.0° | 164.5° |
C13 | C12 | C3 | C2 | 2.7° | 0.5° |
C13 | C12 | C3 | O | 173.5° | 179.0° |
C13 | C12 | C5 | H3 | 47.9° | 77.2° |
C | C1 | C2 | H9 | 180.0° | 180.0° |
C | C1 | C2 | C3 | 1.4° | 0.0° |
C1 | C | C13 | H7 | 178.4° | 180.0° |
C | C1 | C2 | H8 | 178.6° | 180.0° |
C12 | C5 | C4 | H3 | 119.2° | 118.2° |
C5 | C12 | C3 | C2 | 173.7° | 179.5° |
C5 | C12 | C3 | O | 10.1° | 1.1° |
C12 | C5 | C4 | O | 17.8° | 25.3° |
C12 | C5 | C4 | H1 | 137.2° | 93.0° |
C12 | C5 | C4 | H2 | 101.6° | 143.7° |
C5 | C12 | C13 | H7 | 5.8° | 0.4° |
C4 | C5 | C12 | C3 | 17.3° | 15.4° |
C5 | C4 | O | C3 | 13.3° | 27.8° |
C5 | C4 | O | H1 | 119.4° | 118.3° |
C5 | C4 | O | H2 | 119.4° | 118.5° |
C5 | C4 | H1 | H2 | 121.8° | 123.5° |
C12 | C3 | C2 | C1 | 1.4° | 0.3° |
C12 | C3 | C2 | O | 175.5° | 179.3° |
C12 | C3 | O | C4 | 2.2° | 19.0° |
C3 | C12 | C5 | H3 | 136.4° | 102.8° |
C3 | C12 | C13 | H7 | 178.8° | 179.7° |
C12 | C3 | C2 | H8 | 178.6° | 179.7° |
C1 | C2 | C3 | H8 | 180.0° | 180.0° |
C1 | C2 | C3 | O | 174.2° | 179.0° |
C2 | C3 | O | C4 | 173.8° | 161.6° |
C3 | C2 | C1 | H9 | 178.6° | 180.0° |
C3 | O | C4 | H1 | 132.7° | 90.6° |
C3 | O | C4 | H2 | 106.1° | 146.3° |
O | C3 | C2 | H8 | 5.8° | 1.0° |
O | C4 | H1 | H2 | 121.8° | 123.2° |
O | C4 | C5 | H3 | 137.1° | 92.9° |
H1 | C4 | C5 | H3 | 103.5° | 148.8° |
H2 | C4 | C5 | H3 | 17.7° | 25.5° |
H5 | C10 | C9 | H11 | 144.1° | 145.0° |
H5 | C10 | C11 | H12 | 141.1° | 0.1° |
H5 | C10 | C11 | H13 | 0.0° | 145.0° |
H6 | C10 | C9 | H11 | 3.0° | 0.0° |
H6 | C10 | C11 | H12 | 0.0° | 145.0° |
H6 | C10 | C11 | H13 | 141.2° | 0.0° |
H8 | C2 | C1 | H9 | 1.4° | 0.0° |
H11 | C9 | C11 | H12 | 3.0° | 145.0° |
H11 | C9 | C11 | H13 | 144.2° | 0.0° |