ZM0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C3 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C4 | sing | 1.35Å | 1.31Å | |
C4 | O1 | doub | 1.22Å | 1.23Å | |
C4 | N2 | sing | 1.35Å | 1.35Å | |
N2 | C5 | sing | 1.47Å | 1.47Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C6 | N3 | sing | 1.47Å | 1.46Å | |
N3 | C7 | sing | 1.47Å | 1.46Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
N3 | C9 | sing | 1.35Å | 1.35Å | |
C9 | O2 | doub | 1.22Å | 1.22Å | |
C9 | C10 | sing | 1.46Å | 1.42Å | |
C10 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
C12 | S1 | sing | 1.77Å | 1.72Å | Aromatic |
S1 | C13 | sing | 1.75Å | 1.73Å | Aromatic |
C13 | C14 | doub | 1.32Å | 1.37Å | Aromatic |
C14 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
C15 | S2 | sing | 1.77Å | 1.73Å | Aromatic |
C2 | C16 | sing | 1.53Å | 1.57Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C16 | C18 | sing | 1.53Å | 1.53Å | |
C16 | C19 | sing | 1.53Å | 1.53Å | |
N2 | C8 | sing | 1.47Å | 1.46Å | |
C10 | S2 | sing | 1.75Å | 1.74Å | Aromatic |
C12 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
N1 | H7 | sing | 0.97Å | 1.00Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.08Å | 1.08Å | |
C17 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C18 | H24 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C19 | H25 | sing | 1.09Å | 1.10Å | |
C19 | H26 | sing | 1.09Å | 1.10Å | |
C19 | H27 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 109.1° | 109.5° |
C1 | C2 | C16 | 114.9° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C1 | C2 | H4 | 106.7° | 109.5° |
C2 | C3 | N1 | 112.0° | 109.4° |
C3 | C2 | C16 | 112.9° | 109.5° |
C3 | C2 | H4 | 106.6° | 109.5° |
C2 | C3 | H6 | 108.8° | 109.5° |
C2 | C3 | H5 | 108.8° | 109.5° |
C3 | N1 | C4 | 122.5° | 120.0° |
C3 | N1 | H7 | 118.8° | 120.0° |
N1 | C3 | H6 | 108.8° | 109.5° |
N1 | C3 | H5 | 108.8° | 109.5° |
N1 | C4 | O1 | 121.0° | 120.0° |
N1 | C4 | N2 | 118.3° | 120.0° |
C4 | N1 | H7 | 118.7° | 120.0° |
O1 | C4 | N2 | 120.7° | 120.0° |
C4 | N2 | C5 | 121.6° | 120.6° |
C4 | N2 | C8 | 123.8° | 120.4° |
N2 | C5 | C6 | 112.0° | 108.8° |
C5 | N2 | C8 | 114.5° | 119.0° |
N2 | C5 | H9 | 108.8° | 109.2° |
N2 | C5 | H8 | 108.8° | 110.0° |
C5 | C6 | N3 | 109.4° | 108.6° |
C6 | C5 | H9 | 108.8° | 109.6° |
C6 | C5 | H8 | 108.9° | 109.6° |
C5 | C6 | H11 | 109.5° | 109.7° |
C5 | C6 | H10 | 109.5° | 109.6° |
C6 | N3 | C7 | 111.0° | 118.8° |
C6 | N3 | C9 | 130.3° | 120.6° |
N3 | C6 | H11 | 109.5° | 109.6° |
N3 | C6 | H10 | 109.5° | 109.5° |
N3 | C7 | C8 | 107.8° | 108.7° |
C7 | N3 | C9 | 118.6° | 120.6° |
N3 | C7 | H12 | 109.9° | 109.6° |
N3 | C7 | H13 | 109.9° | 109.6° |
C7 | C8 | N2 | 110.8° | 108.6° |
C8 | C7 | H12 | 109.9° | 109.6° |
C8 | C7 | H13 | 109.9° | 109.6° |
C7 | C8 | H15 | 109.2° | 109.6° |
C7 | C8 | H14 | 109.2° | 109.7° |
N3 | C9 | O2 | 121.5° | 120.0° |
N3 | C9 | C10 | 119.8° | 120.0° |
O2 | C9 | C10 | 118.4° | 120.0° |
C9 | C10 | C11 | 126.9° | 125.0° |
C9 | C10 | S2 | 121.7° | 124.9° |
C10 | C11 | C12 | 109.4° | 115.4° |
C11 | C10 | S2 | 111.4° | 110.1° |
C10 | C11 | H16 | 125.3° | 122.3° |
C11 | C12 | S1 | 135.4° | 137.3° |
C11 | C12 | C15 | 114.4° | 113.4° |
C12 | C11 | H16 | 125.3° | 122.3° |
C12 | S1 | C13 | 90.5° | 91.4° |
S1 | C12 | C15 | 110.1° | 109.2° |
S1 | C13 | C14 | 113.9° | 110.5° |
S1 | C13 | H17 | 123.0° | 124.8° |
C13 | C14 | C15 | 109.6° | 115.8° |
C14 | C13 | H17 | 123.0° | 124.8° |
C13 | C14 | H18 | 125.2° | 122.0° |
C14 | C15 | S2 | 135.5° | 137.4° |
C14 | C15 | C12 | 114.2° | 113.0° |
C15 | C14 | H18 | 125.2° | 122.1° |
C15 | S2 | C10 | 90.4° | 91.5° |
S2 | C15 | C12 | 110.3° | 109.6° |
C2 | C16 | C17 | 112.0° | 109.5° |
C2 | C16 | C18 | 110.5° | 109.5° |
C2 | C16 | C19 | 111.4° | 109.5° |
C16 | C2 | H4 | 106.3° | 109.4° |
C17 | C16 | C18 | 106.9° | 109.4° |
C17 | C16 | C19 | 107.9° | 109.4° |
C16 | C17 | H20 | 109.5° | 109.5° |
C16 | C17 | H21 | 109.5° | 109.4° |
C16 | C17 | H19 | 109.4° | 109.5° |
C18 | C16 | C19 | 107.8° | 109.5° |
C16 | C18 | H22 | 109.5° | 109.5° |
C16 | C18 | H24 | 109.5° | 109.5° |
C16 | C18 | H23 | 109.5° | 109.5° |
C16 | C19 | H25 | 109.5° | 109.5° |
C16 | C19 | H26 | 109.5° | 109.4° |
C16 | C19 | H27 | 109.5° | 109.5° |
N2 | C8 | H15 | 109.1° | 109.6° |
N2 | C8 | H14 | 109.1° | 109.7° |
H9 | C5 | H8 | 109.5° | 109.6° |
H11 | C6 | H10 | 109.5° | 109.7° |
H12 | C7 | H13 | 109.4° | 109.7° |
H15 | C8 | H14 | 109.5° | 109.6° |
H20 | C17 | H21 | 109.5° | 109.5° |
H20 | C17 | H19 | 109.5° | 109.5° |
H21 | C17 | H19 | 109.4° | 109.5° |
H2 | C1 | H1 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.4° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.5° |
H22 | C18 | H24 | 109.4° | 109.5° |
H22 | C18 | H23 | 109.4° | 109.5° |
H24 | C18 | H23 | 109.5° | 109.4° |
H25 | C19 | H26 | 109.4° | 109.4° |
H25 | C19 | H27 | 109.5° | 109.5° |
H26 | C19 | H27 | 109.5° | 109.5° |
H6 | C3 | H5 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | C16 | 128.9° | 120.0° |
C1 | C2 | C3 | H4 | 114.8° | 120.0° |
C1 | C2 | C3 | N1 | 39.5° | 65.0° |
C1 | C2 | C16 | H4 | 117.7° | 120.0° |
C1 | C2 | C16 | C17 | 97.8° | 60.0° |
C1 | C2 | C16 | C18 | 143.1° | 60.0° |
C1 | C2 | C16 | C19 | 23.2° | 179.9° |
C2 | C1 | H2 | H1 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.1° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C1 | C2 | C3 | H6 | 80.9° | 175.0° |
C1 | C2 | C3 | H5 | 159.9° | 55.0° |
C2 | C3 | N1 | H6 | 120.4° | 120.0° |
C2 | C3 | N1 | H5 | 120.4° | 120.0° |
C2 | C3 | N1 | C4 | 76.6° | 180.0° |
C3 | C2 | C16 | H4 | 116.4° | 120.0° |
C3 | C2 | C16 | C17 | 28.1° | 180.0° |
C3 | C2 | C16 | C18 | 91.1° | 60.0° |
C3 | C2 | C16 | C19 | 149.1° | 60.0° |
C2 | C3 | N1 | H7 | 103.4° | 0.3° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | H1 | 60.0° | 60.0° |
C3 | C2 | C1 | H3 | 60.0° | 60.0° |
C2 | C3 | H6 | H5 | 118.8° | 120.0° |
C3 | N1 | C4 | H7 | 180.0° | 179.6° |
C3 | N1 | C4 | O1 | 23.3° | 4.5° |
C3 | N1 | C4 | N2 | 155.5° | 175.4° |
N1 | C3 | C2 | C16 | 168.4° | 175.0° |
N1 | C3 | C2 | H4 | 75.3° | 55.0° |
N1 | C3 | H6 | H5 | 118.9° | 120.1° |
N1 | C4 | O1 | N2 | 178.7° | 179.9° |
N1 | C4 | N2 | C5 | 165.9° | 4.9° |
N1 | C4 | N2 | C8 | 16.6° | 174.6° |
C4 | N1 | C3 | H6 | 163.0° | 60.1° |
C4 | N1 | C3 | H5 | 43.8° | 60.0° |
O1 | C4 | N2 | C5 | 12.9° | 175.2° |
O1 | C4 | N2 | C8 | 164.6° | 5.3° |
O1 | C4 | N1 | H7 | 156.7° | 175.1° |
C4 | N2 | C5 | C8 | 177.7° | 179.5° |
C4 | N2 | C5 | C6 | 134.4° | 124.8° |
C4 | N2 | C8 | C7 | 130.9° | 124.7° |
N2 | C4 | N1 | H7 | 24.5° | 5.0° |
C4 | N2 | C5 | H9 | 14.1° | 115.5° |
C4 | N2 | C5 | H8 | 105.2° | 4.8° |
C4 | N2 | C8 | H15 | 10.7° | 4.9° |
C4 | N2 | C8 | H14 | 108.9° | 115.5° |
N2 | C5 | C6 | H9 | 120.4° | 119.4° |
N2 | C5 | C6 | H8 | 120.4° | 120.3° |
N2 | C5 | C6 | N3 | 51.0° | 49.0° |
C5 | N2 | C8 | C7 | 51.5° | 54.9° |
N2 | C5 | H9 | H8 | 118.8° | 120.5° |
N2 | C5 | C6 | H11 | 68.9° | 168.8° |
N2 | C5 | C6 | H10 | 171.0° | 70.6° |
C5 | N2 | C8 | H15 | 171.7° | 174.6° |
C5 | N2 | C8 | H14 | 68.8° | 65.0° |
C5 | C6 | N3 | H11 | 120.0° | 119.8° |
C5 | C6 | N3 | H10 | 120.0° | 119.7° |
C5 | C6 | N3 | C7 | 61.1° | 55.2° |
C5 | C6 | N3 | C9 | 114.3° | 125.1° |
C6 | C5 | N2 | C8 | 47.8° | 54.7° |
C6 | C5 | H9 | H8 | 118.9° | 120.3° |
C5 | C6 | H11 | H10 | 120.0° | 120.5° |
C6 | N3 | C7 | C9 | 176.0° | 179.7° |
C6 | N3 | C7 | C8 | 64.6° | 55.5° |
C6 | N3 | C9 | O2 | 163.6° | 163.9° |
C6 | N3 | C9 | C10 | 22.2° | 16.2° |
N3 | C6 | C5 | H9 | 171.4° | 70.4° |
N3 | C6 | C5 | H8 | 69.3° | 169.3° |
N3 | C6 | H11 | H10 | 120.0° | 120.4° |
C6 | N3 | C7 | H12 | 55.2° | 64.3° |
C6 | N3 | C7 | H13 | 175.7° | 175.2° |
N3 | C7 | C8 | H12 | 119.7° | 119.8° |
N3 | C7 | C8 | H13 | 119.8° | 119.7° |
C7 | N3 | C9 | O2 | 21.3° | 15.9° |
C7 | N3 | C9 | C10 | 152.9° | 164.1° |
N3 | C7 | C8 | N2 | 58.2° | 49.5° |
C7 | N3 | C6 | H11 | 58.9° | 175.0° |
C7 | N3 | C6 | H10 | 178.9° | 64.5° |
N3 | C7 | H12 | H13 | 120.8° | 120.4° |
N3 | C7 | C8 | H15 | 178.4° | 169.2° |
N3 | C7 | C8 | H14 | 62.0° | 70.4° |
C8 | C7 | N3 | C9 | 111.4° | 124.8° |
C7 | C8 | N2 | H15 | 120.2° | 119.7° |
C7 | C8 | N2 | H14 | 120.2° | 119.9° |
C8 | C7 | H12 | H13 | 120.7° | 120.4° |
C7 | C8 | H15 | H14 | 119.4° | 120.4° |
N3 | C9 | O2 | C10 | 174.3° | 180.0° |
N3 | C9 | C10 | C11 | 173.2° | 128.2° |
N3 | C9 | C10 | S2 | 10.2° | 51.5° |
C9 | N3 | C6 | H11 | 125.7° | 5.3° |
C9 | N3 | C6 | H10 | 5.7° | 115.2° |
C9 | N3 | C7 | H12 | 128.8° | 115.4° |
C9 | N3 | C7 | H13 | 8.3° | 5.1° |
O2 | C9 | C10 | C11 | 12.4° | 51.8° |
O2 | C9 | C10 | S2 | 164.2° | 128.5° |
C9 | C10 | C11 | S2 | 176.9° | 179.7° |
C9 | C10 | C11 | C12 | 156.5° | 179.7° |
C9 | C10 | S2 | C15 | 165.7° | 179.7° |
C9 | C10 | C11 | H16 | 23.5° | 0.3° |
C10 | C11 | C12 | H16 | 180.0° | 180.0° |
C10 | C11 | C12 | S1 | 154.8° | 180.0° |
C11 | C10 | S2 | C15 | 11.4° | 0.0° |
C10 | C11 | C12 | C15 | 21.5° | 0.0° |
C11 | C12 | S1 | C15 | 176.4° | 180.0° |
C11 | C12 | S1 | C13 | 172.1° | 180.0° |
C11 | C12 | C15 | C14 | 168.9° | 180.0° |
C11 | C12 | C15 | S2 | 12.9° | 0.0° |
C12 | C11 | C10 | S2 | 20.4° | 0.0° |
C12 | S1 | C13 | C14 | 6.9° | 0.0° |
S1 | C12 | C15 | C14 | 13.8° | 0.0° |
S1 | C12 | C15 | S2 | 164.3° | 180.0° |
C12 | S1 | C13 | H17 | 173.1° | 180.0° |
S1 | C12 | C11 | H16 | 25.2° | 0.0° |
S1 | C13 | C14 | H17 | 180.0° | 180.0° |
S1 | C13 | C14 | C15 | 0.3° | 0.0° |
C13 | S1 | C12 | C15 | 11.5° | 0.0° |
S1 | C13 | C14 | H18 | 179.7° | 180.0° |
C13 | C14 | C15 | H18 | 180.0° | 180.0° |
C13 | C14 | C15 | S2 | 168.7° | 180.0° |
C13 | C14 | C15 | C12 | 8.8° | 0.0° |
C14 | C15 | S2 | C12 | 177.6° | 180.0° |
C14 | C15 | S2 | C10 | 178.1° | 180.0° |
C15 | C14 | C13 | H17 | 179.6° | 180.0° |
S2 | C15 | C14 | H18 | 11.3° | 0.0° |
C2 | C16 | C17 | C18 | 121.2° | 120.0° |
C2 | C16 | C17 | C19 | 123.0° | 120.0° |
C2 | C16 | C18 | C19 | 122.0° | 120.0° |
C2 | C16 | C17 | H20 | 180.0° | 60.0° |
C2 | C16 | C17 | H21 | 60.0° | 60.0° |
C2 | C16 | C17 | H19 | 60.0° | 180.0° |
C16 | C2 | C1 | H2 | 52.2° | 60.0° |
C16 | C2 | C1 | H1 | 67.8° | 60.0° |
C16 | C2 | C1 | H3 | 172.2° | 180.0° |
C2 | C16 | C18 | H22 | 180.0° | 180.0° |
C2 | C16 | C18 | H24 | 60.0° | 60.0° |
C2 | C16 | C18 | H23 | 60.0° | 60.0° |
C2 | C16 | C19 | H25 | 180.0° | 59.9° |
C2 | C16 | C19 | H26 | 60.0° | 60.0° |
C2 | C16 | C19 | H27 | 60.0° | 180.0° |
C16 | C2 | C3 | H6 | 48.0° | 55.0° |
C16 | C2 | C3 | H5 | 71.2° | 65.0° |
C17 | C16 | C18 | C19 | 115.8° | 120.0° |
C16 | C17 | H20 | H21 | 120.0° | 119.9° |
C16 | C17 | H20 | H19 | 120.0° | 120.0° |
C16 | C17 | H21 | H19 | 119.9° | 120.0° |
C17 | C16 | C18 | H22 | 57.9° | 60.0° |
C17 | C16 | C18 | H24 | 177.8° | 180.0° |
C17 | C16 | C18 | H23 | 62.1° | 60.0° |
C17 | C16 | C19 | H25 | 56.6° | 60.1° |
C17 | C16 | C19 | H26 | 63.4° | 180.0° |
C17 | C16 | C19 | H27 | 176.6° | 60.0° |
C17 | C16 | C2 | H4 | 144.5° | 60.0° |
C18 | C16 | C17 | H20 | 58.8° | 60.0° |
C18 | C16 | C17 | H21 | 61.3° | 180.0° |
C18 | C16 | C17 | H19 | 178.8° | 60.0° |
C16 | C18 | H22 | H24 | 120.0° | 120.0° |
C16 | C18 | H22 | H23 | 120.0° | 120.0° |
C16 | C18 | H24 | H23 | 120.0° | 119.9° |
C18 | C16 | C19 | H25 | 58.6° | 180.0° |
C18 | C16 | C19 | H26 | 178.5° | 60.0° |
C18 | C16 | C19 | H27 | 61.4° | 60.0° |
C18 | C16 | C2 | H4 | 25.4° | 180.0° |
C19 | C16 | C17 | H20 | 57.0° | 180.0° |
C19 | C16 | C17 | H21 | 177.0° | 60.0° |
C19 | C16 | C17 | H19 | 63.0° | 60.0° |
C19 | C16 | C18 | H22 | 58.0° | 60.0° |
C19 | C16 | C18 | H24 | 62.0° | 60.1° |
C19 | C16 | C18 | H23 | 178.0° | 180.0° |
C16 | C19 | H25 | H26 | 120.0° | 119.9° |
C16 | C19 | H25 | H27 | 120.0° | 120.1° |
C16 | C19 | H26 | H27 | 120.0° | 120.0° |
C19 | C16 | C2 | H4 | 94.4° | 60.0° |
C8 | N2 | C5 | H9 | 168.2° | 65.0° |
C8 | N2 | C5 | H8 | 72.5° | 174.7° |
N2 | C8 | C7 | H12 | 61.6° | 70.3° |
N2 | C8 | C7 | H13 | 178.0° | 169.2° |
N2 | C8 | H15 | H14 | 119.4° | 120.5° |
C10 | S2 | C15 | C12 | 0.6° | 0.0° |
S2 | C10 | C11 | H16 | 159.6° | 180.0° |
C15 | C12 | C11 | H16 | 158.5° | 180.0° |
C12 | C15 | C14 | H18 | 171.2° | 180.0° |
H7 | N1 | C3 | H6 | 17.0° | 120.3° |
H7 | N1 | C3 | H5 | 136.2° | 119.7° |
H9 | C5 | C6 | H11 | 51.4° | 49.4° |
H9 | C5 | C6 | H10 | 68.6° | 169.9° |
H8 | C5 | C6 | H11 | 170.7° | 70.9° |
H8 | C5 | C6 | H10 | 50.7° | 49.7° |
H12 | C7 | C8 | H15 | 58.6° | 49.4° |
H12 | C7 | C8 | H14 | 178.3° | 169.8° |
H13 | C7 | C8 | H15 | 61.8° | 71.1° |
H13 | C7 | C8 | H14 | 57.8° | 49.3° |
H17 | C13 | C14 | H18 | 0.3° | 0.1° |
H20 | C17 | H21 | H19 | 120.0° | 120.1° |
H2 | C1 | H1 | H3 | 120.0° | 120.0° |
H2 | C1 | C2 | H4 | 65.2° | 60.0° |
H1 | C1 | C2 | H4 | 174.7° | 179.9° |
H3 | C1 | C2 | H4 | 54.8° | 60.1° |
H22 | C18 | H24 | H23 | 120.0° | 120.0° |
H25 | C19 | H26 | H27 | 120.0° | 120.0° |
H4 | C2 | C3 | H6 | 164.3° | 65.0° |
H4 | C2 | C3 | H5 | 45.1° | 175.0° |