M0X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
N4 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.36Å | 1.39Å | Aromatic |
N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
N2 | C16 | sing | 1.37Å | 1.36Å | Aromatic |
N2 | C14 | sing | 1.46Å | 1.45Å | |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.53Å | |
O | C13 | doub | 1.21Å | 1.22Å | |
C13 | N1 | sing | 1.35Å | 1.37Å | |
N1 | C5 | sing | 1.40Å | 1.43Å | |
N1 | C8 | sing | 1.46Å | 1.46Å | |
C11 | C12 | doub | 1.33Å | 1.38Å | Aromatic |
C11 | S | sing | 1.76Å | 1.72Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
S | C10 | sing | 1.76Å | 1.71Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.51Å | |
C9 | C10 | doub | 1.33Å | 1.36Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C | N | sing | 1.47Å | 1.45Å | |
C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | N | sing | 1.40Å | 1.37Å | |
N | C1 | sing | 1.46Å | 1.46Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C3 | H11 | sing | 1.08Å | 1.08Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N3 | N4 | C15 | 108.2° | 110.3° |
N4 | N3 | N2 | 109.0° | 109.4° |
N4 | C15 | C20 | 131.4° | 133.1° |
N4 | C15 | C16 | 108.7° | 107.7° |
C15 | C20 | C19 | 118.4° | 120.0° |
C20 | C15 | C16 | 119.9° | 119.2° |
C15 | C20 | H8 | 120.8° | 120.0° |
C20 | C19 | C18 | 121.0° | 120.8° |
C19 | C20 | H8 | 120.8° | 120.0° |
C20 | C19 | H21 | 119.5° | 119.6° |
N3 | N2 | C16 | 110.1° | 106.5° |
N3 | N2 | C14 | 120.3° | 126.8° |
C15 | C16 | N2 | 104.1° | 106.1° |
C15 | C16 | C17 | 122.2° | 119.9° |
C19 | C18 | C17 | 121.0° | 120.4° |
C19 | C18 | H20 | 119.5° | 119.8° |
C18 | C19 | H21 | 119.5° | 119.6° |
C16 | N2 | C14 | 129.5° | 126.7° |
N2 | C16 | C17 | 133.7° | 134.0° |
N2 | C14 | C13 | 111.3° | 109.5° |
N2 | C14 | H18 | 109.0° | 109.5° |
N2 | C14 | H19 | 109.0° | 109.5° |
C16 | C17 | C18 | 117.5° | 119.7° |
C16 | C17 | H7 | 121.3° | 120.1° |
C18 | C17 | H7 | 121.3° | 120.2° |
C17 | C18 | H20 | 119.5° | 119.8° |
C14 | C13 | O | 120.2° | 119.9° |
C14 | C13 | N1 | 117.5° | 120.0° |
C13 | C14 | H18 | 109.0° | 109.4° |
C13 | C14 | H19 | 109.0° | 109.4° |
O | C13 | N1 | 122.2° | 120.0° |
C13 | N1 | C5 | 124.3° | 120.0° |
C13 | N1 | C8 | 116.9° | 120.0° |
C5 | N1 | C8 | 118.4° | 120.0° |
N1 | C5 | C6 | 119.5° | 120.0° |
N1 | C5 | C4 | 120.9° | 120.0° |
N1 | C8 | C9 | 112.2° | 109.5° |
N1 | C8 | H4 | 108.8° | 109.5° |
N1 | C8 | H5 | 108.8° | 109.4° |
C12 | C11 | S | 110.7° | 109.6° |
C11 | C12 | C9 | 113.0° | 114.9° |
C11 | C12 | H9 | 123.5° | 122.5° |
C12 | C11 | H10 | 124.7° | 125.2° |
C11 | S | C10 | 92.2° | 91.0° |
S | C11 | H10 | 124.7° | 125.2° |
C5 | C6 | C7 | 120.5° | 120.0° |
C6 | C5 | C4 | 118.6° | 120.0° |
C5 | C6 | H2 | 119.7° | 120.0° |
C6 | C7 | C2 | 120.9° | 120.0° |
C7 | C6 | H2 | 119.7° | 120.1° |
C6 | C7 | H3 | 119.5° | 120.0° |
C12 | C9 | C8 | 126.3° | 122.5° |
C12 | C9 | C10 | 111.7° | 115.0° |
C9 | C12 | H9 | 123.5° | 122.6° |
S | C10 | C9 | 112.4° | 109.6° |
S | C10 | H6 | 123.8° | 125.2° |
C8 | C9 | C10 | 122.0° | 122.5° |
C9 | C8 | H4 | 108.8° | 109.5° |
C9 | C8 | H5 | 108.8° | 109.5° |
C9 | C10 | H6 | 123.8° | 125.2° |
C5 | C4 | C3 | 120.5° | 120.0° |
C5 | C4 | H1 | 119.7° | 120.0° |
C7 | C2 | C3 | 118.0° | 120.0° |
C7 | C2 | N | 120.9° | 120.0° |
C2 | C7 | H3 | 119.6° | 120.0° |
C4 | C3 | C2 | 120.7° | 120.0° |
C3 | C4 | H1 | 119.7° | 120.0° |
C4 | C3 | H11 | 119.6° | 120.0° |
C | N | C2 | 120.2° | 120.0° |
C | N | C1 | 112.7° | 120.0° |
N | C | H15 | 109.5° | 109.4° |
N | C | H16 | 109.5° | 109.5° |
N | C | H17 | 109.5° | 109.5° |
C3 | C2 | N | 121.0° | 120.0° |
C2 | C3 | H11 | 119.6° | 120.1° |
C2 | N | C1 | 120.8° | 120.0° |
N | C1 | H12 | 109.5° | 109.5° |
N | C1 | H13 | 109.5° | 109.5° |
N | C1 | H14 | 109.5° | 109.5° |
H4 | C8 | H5 | 109.5° | 109.5° |
H12 | C1 | H13 | 109.4° | 109.4° |
H12 | C1 | H14 | 109.5° | 109.5° |
H13 | C1 | H14 | 109.4° | 109.5° |
H15 | C | H16 | 109.5° | 109.5° |
H15 | C | H17 | 109.4° | 109.5° |
H16 | C | H17 | 109.5° | 109.5° |
H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N3 | N4 | C15 | C20 | 179.5° | 179.9° |
N3 | N4 | C15 | C16 | 0.1° | 0.0° |
N4 | N3 | N2 | C16 | 0.8° | 0.1° |
N4 | N3 | N2 | C14 | 175.4° | 179.9° |
N4 | C15 | C20 | C16 | 179.3° | 180.0° |
N4 | C15 | C20 | C19 | 180.0° | 180.0° |
C15 | N4 | N3 | N2 | 0.5° | 0.1° |
N4 | C15 | C16 | N2 | 0.4° | 0.0° |
N4 | C15 | C16 | C17 | 179.8° | 180.0° |
N4 | C15 | C20 | H8 | 0.0° | 0.1° |
C15 | C20 | C19 | H8 | 180.0° | 179.9° |
C15 | C20 | C19 | C18 | 0.4° | 0.0° |
C20 | C15 | C16 | N2 | 179.1° | 180.0° |
C20 | C15 | C16 | C17 | 0.3° | 0.0° |
C15 | C20 | C19 | H21 | 179.6° | 180.0° |
C19 | C20 | C15 | C16 | 0.7° | 0.0° |
C20 | C19 | C18 | H21 | 180.0° | 180.0° |
C20 | C19 | C18 | C17 | 0.3° | 0.0° |
C20 | C19 | C18 | H20 | 179.7° | 180.0° |
N3 | N2 | C16 | C15 | 0.7° | 0.0° |
N3 | N2 | C16 | C14 | 175.7° | 180.0° |
N3 | N2 | C16 | C17 | 180.0° | 180.0° |
N3 | N2 | C14 | C13 | 100.6° | 90.0° |
N3 | N2 | C14 | H18 | 139.2° | 30.0° |
N3 | N2 | C14 | H19 | 19.7° | 150.0° |
C15 | C16 | N2 | C17 | 179.3° | 180.0° |
C15 | C16 | N2 | C14 | 175.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.3° | 0.0° |
C15 | C16 | C17 | H7 | 179.7° | 180.0° |
C16 | C15 | C20 | H8 | 179.3° | 179.9° |
C19 | C18 | C17 | C16 | 0.6° | 0.0° |
C19 | C18 | C17 | H20 | 180.0° | 180.0° |
C19 | C18 | C17 | H7 | 179.4° | 180.0° |
C18 | C19 | C20 | H8 | 179.6° | 179.9° |
N2 | C16 | C17 | C18 | 179.6° | 180.0° |
C16 | N2 | C14 | C13 | 74.7° | 90.0° |
N2 | C16 | C17 | H7 | 0.5° | 0.0° |
C16 | N2 | C14 | H18 | 45.5° | 150.0° |
C16 | N2 | C14 | H19 | 165.0° | 30.0° |
C14 | N2 | C16 | C17 | 4.3° | 0.0° |
N2 | C14 | C13 | H18 | 120.3° | 120.0° |
N2 | C14 | C13 | H19 | 120.3° | 120.0° |
N2 | C14 | C13 | O | 23.6° | 4.9° |
N2 | C14 | C13 | N1 | 152.3° | 175.1° |
N2 | C14 | H18 | H19 | 119.2° | 120.1° |
C16 | C17 | C18 | H7 | 180.0° | 180.0° |
C16 | C17 | C18 | H20 | 179.3° | 180.0° |
C17 | C18 | C19 | H21 | 179.7° | 180.0° |
C14 | C13 | O | N1 | 175.7° | 179.9° |
C14 | C13 | N1 | C5 | 11.0° | 175.2° |
C14 | C13 | N1 | C8 | 161.2° | 4.5° |
C13 | C14 | H18 | H19 | 119.2° | 119.9° |
O | C13 | N1 | C5 | 173.2° | 4.9° |
O | C13 | N1 | C8 | 14.6° | 175.4° |
O | C13 | C14 | H18 | 143.9° | 124.9° |
O | C13 | C14 | H19 | 96.6° | 115.2° |
C13 | N1 | C5 | C8 | 172.1° | 179.7° |
C13 | N1 | C5 | C6 | 46.3° | 172.3° |
C13 | N1 | C8 | C9 | 88.7° | 95.2° |
C13 | N1 | C5 | C4 | 145.5° | 7.7° |
C13 | N1 | C8 | H4 | 31.7° | 144.7° |
C13 | N1 | C8 | H5 | 150.9° | 24.7° |
N1 | C13 | C14 | H18 | 32.0° | 55.1° |
N1 | C13 | C14 | H19 | 87.5° | 64.9° |
N1 | C5 | C6 | C4 | 168.4° | 180.0° |
N1 | C5 | C6 | C7 | 177.0° | 180.0° |
C5 | N1 | C8 | C9 | 98.6° | 85.1° |
N1 | C5 | C4 | C3 | 178.2° | 180.0° |
N1 | C5 | C4 | H1 | 1.8° | 0.3° |
N1 | C5 | C6 | H2 | 3.0° | 0.0° |
C5 | N1 | C8 | H4 | 141.0° | 35.0° |
C5 | N1 | C8 | H5 | 21.8° | 155.0° |
C8 | N1 | C5 | C6 | 141.6° | 7.4° |
N1 | C8 | C9 | C12 | 125.8° | 95.0° |
N1 | C8 | C9 | H4 | 120.4° | 120.0° |
N1 | C8 | C9 | H5 | 120.4° | 120.0° |
N1 | C8 | C9 | C10 | 51.0° | 85.0° |
C8 | N1 | C5 | C4 | 26.6° | 172.6° |
N1 | C8 | H4 | H5 | 118.7° | 120.0° |
C12 | C11 | S | H10 | 180.0° | 179.8° |
C11 | C12 | C9 | H9 | 180.0° | 179.9° |
C12 | C11 | S | C10 | 0.2° | 0.3° |
C11 | C12 | C9 | C8 | 176.8° | 180.0° |
C11 | C12 | C9 | C10 | 0.4° | 0.0° |
S | C11 | C12 | C9 | 0.4° | 0.2° |
C11 | S | C10 | C9 | 0.0° | 0.3° |
C11 | S | C10 | H6 | 180.0° | 180.0° |
S | C11 | C12 | H9 | 179.6° | 179.8° |
C5 | C6 | C7 | H2 | 180.0° | 180.0° |
C5 | C6 | C7 | C2 | 3.5° | 0.0° |
C6 | C5 | C4 | C3 | 9.9° | 0.0° |
C6 | C5 | C4 | H1 | 170.1° | 179.7° |
C5 | C6 | C7 | H3 | 176.4° | 180.0° |
C7 | C6 | C5 | C4 | 8.6° | 0.1° |
C6 | C7 | C2 | H3 | 180.0° | 180.0° |
C6 | C7 | C2 | C3 | 0.3° | 0.0° |
C6 | C7 | C2 | N | 178.5° | 180.0° |
C12 | C9 | C10 | S | 0.2° | 0.2° |
C12 | C9 | C8 | C10 | 176.9° | 180.0° |
C12 | C9 | C8 | H4 | 5.4° | 144.9° |
C12 | C9 | C8 | H5 | 113.8° | 24.9° |
C12 | C9 | C10 | H6 | 179.8° | 180.0° |
C9 | C12 | C11 | H10 | 179.7° | 180.0° |
S | C10 | C9 | C8 | 177.1° | 179.8° |
S | C10 | C9 | H6 | 180.0° | 179.7° |
C10 | S | C11 | H10 | 179.8° | 179.9° |
C9 | C8 | H4 | H5 | 118.7° | 120.0° |
C8 | C9 | C10 | H6 | 2.9° | 0.1° |
C8 | C9 | C12 | H9 | 3.2° | 0.1° |
C10 | C9 | C8 | H4 | 171.4° | 35.0° |
C10 | C9 | C8 | H5 | 69.4° | 155.0° |
C10 | C9 | C12 | H9 | 179.6° | 179.9° |
C5 | C4 | C3 | H1 | 180.0° | 179.8° |
C5 | C4 | C3 | C2 | 6.2° | 0.0° |
C4 | C5 | C6 | H2 | 171.4° | 179.9° |
C5 | C4 | C3 | H11 | 173.8° | 179.8° |
C7 | C2 | C3 | C4 | 1.0° | 0.0° |
C7 | C2 | N | C | 0.4° | 180.0° |
C7 | C2 | C3 | N | 178.2° | 180.0° |
C7 | C2 | N | C1 | 150.5° | 0.0° |
C2 | C7 | C6 | H2 | 176.5° | 180.0° |
C7 | C2 | C3 | H11 | 179.0° | 179.7° |
C4 | C3 | C2 | H11 | 180.0° | 179.8° |
C4 | C3 | C2 | N | 177.2° | 180.0° |
C | N | C2 | C3 | 178.5° | 0.0° |
C | N | C2 | C1 | 150.2° | 179.9° |
C | N | C1 | H12 | 180.0° | 89.9° |
C | N | C1 | H13 | 60.0° | 30.0° |
C | N | C1 | H14 | 60.0° | 150.0° |
N | C | H15 | H16 | 120.0° | 120.0° |
N | C | H15 | H17 | 120.0° | 120.0° |
N | C | H16 | H17 | 120.0° | 120.0° |
C3 | C2 | N | C1 | 31.3° | 180.0° |
C2 | C3 | C4 | H1 | 173.8° | 179.8° |
C3 | C2 | C7 | H3 | 179.7° | 180.0° |
N | C2 | C7 | H3 | 1.5° | 0.0° |
N | C2 | C3 | H11 | 2.8° | 0.3° |
C2 | N | C1 | H12 | 27.8° | 90.0° |
C2 | N | C1 | H13 | 92.2° | 150.1° |
C2 | N | C1 | H14 | 147.8° | 30.0° |
C2 | N | C | H15 | 180.0° | 90.0° |
C2 | N | C | H16 | 60.0° | 150.0° |
C2 | N | C | H17 | 60.0° | 30.0° |
N | C1 | H12 | H13 | 120.0° | 120.0° |
N | C1 | H12 | H14 | 120.0° | 120.0° |
N | C1 | H13 | H14 | 120.0° | 120.0° |
C1 | N | C | H15 | 27.6° | 90.0° |
C1 | N | C | H16 | 92.4° | 30.0° |
C1 | N | C | H17 | 147.6° | 150.0° |
H1 | C4 | C3 | H11 | 6.3° | 0.0° |
H2 | C6 | C7 | H3 | 3.6° | 0.0° |
H7 | C17 | C18 | H20 | 0.6° | 0.0° |
H8 | C20 | C19 | H21 | 0.4° | 0.1° |
H9 | C12 | C11 | H10 | 0.3° | 0.1° |
H12 | C1 | H13 | H14 | 120.0° | 120.0° |
H15 | C | H16 | H17 | 120.0° | 120.0° |
H20 | C18 | C19 | H21 | 0.3° | 0.0° |