JVT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C11 | doub | 1.22Å | 1.22Å | |
C11 | C12 | sing | 1.47Å | 1.51Å | |
C11 | N2 | sing | 1.35Å | 1.34Å | |
C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
C12 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
N4 | N3 | sing | 1.28Å | 1.37Å | Aromatic |
N3 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
N2 | C8 | sing | 1.40Å | 1.42Å | |
C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.41Å | |
N1 | C2 | sing | 1.47Å | 1.47Å | |
N1 | C3 | sing | 1.47Å | 1.47Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | N | sing | 1.47Å | 1.46Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C4 | N | sing | 1.47Å | 1.46Å | |
N | C | sing | 1.47Å | 1.48Å | |
N2 | H2 | sing | 0.97Å | 1.00Å | |
N3 | H3 | sing | 0.97Å | 1.00Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H21C | sing | 1.09Å | 1.10Å | |
C2 | H22C | sing | 1.09Å | 1.10Å | |
C3 | H31C | sing | 1.09Å | 1.10Å | |
C3 | H32C | sing | 1.09Å | 1.10Å | |
C1 | H11C | sing | 1.09Å | 1.10Å | |
C1 | H12C | sing | 1.09Å | 1.10Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C | HC1 | sing | 1.09Å | 1.10Å | |
C | HC2 | sing | 1.09Å | 1.10Å | |
C | HC3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C11 | C12 | 120.1° | 120.0° |
O | C11 | N2 | 123.4° | 120.0° |
C12 | C11 | N2 | 116.4° | 120.0° |
C11 | C12 | N4 | 123.1° | 126.8° |
C11 | C12 | C13 | 127.6° | 126.8° |
C11 | N2 | C8 | 128.6° | 120.0° |
C11 | N2 | H2 | 115.7° | 120.0° |
N4 | C12 | C13 | 109.2° | 106.4° |
C12 | N4 | N3 | 106.9° | 111.9° |
C12 | C13 | C18 | 105.6° | 104.4° |
C12 | C13 | C14 | 135.6° | 135.5° |
N4 | N3 | C18 | 111.8° | 111.2° |
N4 | N3 | H3 | 124.1° | 124.4° |
N3 | C18 | C17 | 131.7° | 134.7° |
N3 | C18 | C13 | 106.5° | 106.0° |
C18 | N3 | H3 | 124.1° | 124.4° |
C17 | C18 | C13 | 121.8° | 119.2° |
C18 | C17 | C16 | 118.4° | 119.7° |
C18 | C17 | H17 | 120.8° | 120.1° |
C18 | C13 | C14 | 118.9° | 120.1° |
C17 | C16 | C15 | 120.6° | 120.8° |
C16 | C17 | H17 | 120.8° | 120.1° |
C17 | C16 | H16 | 119.7° | 119.7° |
C16 | C15 | C14 | 120.9° | 120.5° |
C15 | C16 | H16 | 119.7° | 119.6° |
C16 | C15 | H15 | 119.6° | 119.8° |
C15 | C14 | C13 | 119.4° | 119.7° |
C14 | C15 | H15 | 119.5° | 119.7° |
C15 | C14 | H14 | 120.3° | 120.2° |
C13 | C14 | H14 | 120.3° | 120.2° |
N2 | C8 | C7 | 117.6° | 120.0° |
N2 | C8 | C9 | 123.2° | 120.0° |
C8 | N2 | H2 | 115.7° | 120.0° |
C7 | C8 | C9 | 119.2° | 120.0° |
C8 | C7 | C6 | 120.7° | 120.0° |
C8 | C7 | H7 | 119.7° | 120.0° |
C8 | C9 | C10 | 120.3° | 120.0° |
C8 | C9 | H9 | 119.8° | 120.0° |
C7 | C6 | C5 | 120.7° | 120.0° |
C6 | C7 | H7 | 119.7° | 120.0° |
C7 | C6 | H6 | 119.6° | 120.1° |
C6 | C5 | C10 | 118.3° | 120.0° |
C6 | C5 | N1 | 120.6° | 120.0° |
C5 | C6 | H6 | 119.7° | 120.0° |
C9 | C10 | C5 | 120.8° | 120.0° |
C10 | C9 | H9 | 119.9° | 120.0° |
C9 | C10 | H10 | 119.6° | 120.0° |
C10 | C5 | N1 | 121.1° | 120.0° |
C5 | C10 | H10 | 119.6° | 120.0° |
C5 | N1 | C2 | 114.0° | 111.0° |
C5 | N1 | C3 | 117.7° | 111.0° |
C2 | N1 | C3 | 111.0° | 110.9° |
N1 | C2 | C1 | 111.2° | 109.4° |
N1 | C2 | H21C | 109.1° | 109.5° |
N1 | C2 | H22C | 109.0° | 109.5° |
N1 | C3 | C4 | 110.7° | 109.4° |
N1 | C3 | H31C | 109.1° | 109.5° |
N1 | C3 | H32C | 109.2° | 109.4° |
C2 | C1 | N | 111.1° | 109.4° |
C1 | C2 | H21C | 109.0° | 109.5° |
C1 | C2 | H22C | 109.1° | 109.5° |
C2 | C1 | H11C | 109.0° | 109.5° |
C2 | C1 | H12C | 109.1° | 109.5° |
C1 | N | C4 | 109.8° | 110.9° |
C1 | N | C | 110.4° | 111.0° |
N | C1 | H11C | 109.1° | 109.5° |
N | C1 | H12C | 109.0° | 109.5° |
C3 | C4 | N | 111.1° | 109.3° |
C4 | C3 | H31C | 109.1° | 109.5° |
C4 | C3 | H32C | 109.2° | 109.5° |
C3 | C4 | H41C | 109.1° | 109.5° |
C3 | C4 | H42C | 109.1° | 109.5° |
C4 | N | C | 110.5° | 111.0° |
N | C4 | H41C | 109.1° | 109.6° |
N | C4 | H42C | 109.1° | 109.5° |
N | C | HC1 | 109.5° | 109.5° |
N | C | HC2 | 109.5° | 109.5° |
N | C | HC3 | 109.5° | 109.5° |
H21C | C2 | H22C | 109.5° | 109.5° |
H31C | C3 | H32C | 109.5° | 109.5° |
H11C | C1 | H12C | 109.5° | 109.5° |
H41C | C4 | H42C | 109.4° | 109.6° |
HC1 | C | HC2 | 109.5° | 109.5° |
HC1 | C | HC3 | 109.5° | 109.4° |
HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C11 | C12 | N2 | 176.7° | 179.8° |
O | C11 | C12 | N4 | 173.5° | 180.0° |
O | C11 | C12 | C13 | 9.0° | 0.3° |
O | C11 | N2 | C8 | 6.8° | 5.3° |
O | C11 | N2 | H2 | 173.2° | 174.7° |
C11 | C12 | N4 | C13 | 177.9° | 179.8° |
C11 | C12 | N4 | N3 | 178.8° | 180.0° |
C11 | C12 | C13 | C18 | 178.4° | 179.9° |
C11 | C12 | C13 | C14 | 1.0° | 0.8° |
C12 | C11 | N2 | C8 | 169.8° | 174.5° |
C12 | C11 | N2 | H2 | 10.2° | 5.5° |
N2 | C11 | C12 | N4 | 9.8° | 0.2° |
N2 | C11 | C12 | C13 | 167.7° | 180.0° |
C11 | N2 | C8 | H2 | 180.0° | 180.0° |
C11 | N2 | C8 | C7 | 164.6° | 146.8° |
C11 | N2 | C8 | C9 | 15.4° | 33.5° |
C12 | N4 | N3 | C18 | 1.0° | 0.1° |
N4 | C12 | C13 | C18 | 0.6° | 0.4° |
N4 | C12 | C13 | C14 | 178.7° | 179.4° |
C12 | N4 | N3 | H3 | 179.0° | 179.9° |
C13 | C12 | N4 | N3 | 1.0° | 0.2° |
C12 | C13 | C18 | N3 | 0.0° | 0.4° |
C12 | C13 | C18 | C17 | 179.7° | 179.8° |
C12 | C13 | C18 | C14 | 179.5° | 179.2° |
C12 | C13 | C14 | C15 | 179.9° | 179.5° |
C12 | C13 | C14 | H14 | 0.2° | 0.7° |
N4 | N3 | C18 | H3 | 180.0° | 179.9° |
N4 | N3 | C18 | C17 | 179.1° | 179.9° |
N4 | N3 | C18 | C13 | 0.6° | 0.3° |
N3 | C18 | C17 | C13 | 179.6° | 179.7° |
N3 | C18 | C17 | C16 | 179.7° | 180.0° |
N3 | C18 | C13 | C14 | 179.4° | 179.6° |
N3 | C18 | C17 | H17 | 0.2° | 0.0° |
C18 | C17 | C16 | H17 | 180.0° | 179.9° |
C18 | C17 | C16 | C15 | 0.1° | 0.1° |
C17 | C18 | C13 | C14 | 0.3° | 0.6° |
C17 | C18 | N3 | H3 | 0.9° | 0.1° |
C18 | C17 | C16 | H16 | 179.9° | 180.0° |
C13 | C18 | C17 | C16 | 0.1° | 0.2° |
C18 | C13 | C14 | C15 | 0.9° | 0.6° |
C13 | C18 | N3 | H3 | 179.4° | 179.8° |
C13 | C18 | C17 | H17 | 179.8° | 179.7° |
C18 | C13 | C14 | H14 | 179.1° | 179.6° |
C17 | C16 | C15 | H16 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.7° | 0.1° |
C17 | C16 | C15 | H15 | 179.3° | 180.0° |
C16 | C15 | C14 | H15 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 1.1° | 0.3° |
C15 | C16 | C17 | H17 | 179.9° | 180.0° |
C16 | C15 | C14 | H14 | 178.9° | 179.9° |
C15 | C14 | C13 | H14 | 180.0° | 179.8° |
C14 | C15 | C16 | H16 | 179.3° | 180.0° |
C13 | C14 | C15 | H15 | 178.9° | 179.7° |
N2 | C8 | C7 | C9 | 180.0° | 179.7° |
N2 | C8 | C7 | C6 | 179.4° | 180.0° |
N2 | C8 | C9 | C10 | 179.9° | 179.9° |
N2 | C8 | C7 | H7 | 0.6° | 0.0° |
N2 | C8 | C9 | H9 | 0.1° | 0.0° |
C8 | C7 | C6 | H7 | 180.0° | 180.0° |
C8 | C7 | C6 | C5 | 0.4° | 0.0° |
C7 | C8 | C9 | C10 | 0.2° | 0.2° |
C7 | C8 | N2 | H2 | 15.4° | 33.2° |
C7 | C8 | C9 | H9 | 179.8° | 179.7° |
C8 | C7 | C6 | H6 | 179.6° | 180.0° |
C9 | C8 | C7 | C6 | 0.7° | 0.3° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C5 | 0.6° | 0.1° |
C9 | C8 | N2 | H2 | 164.6° | 146.5° |
C9 | C8 | C7 | H7 | 179.3° | 179.8° |
C8 | C9 | C10 | H10 | 179.4° | 179.9° |
C7 | C6 | C5 | H6 | 180.0° | 180.0° |
C7 | C6 | C5 | C10 | 0.4° | 0.3° |
C7 | C6 | C5 | N1 | 178.7° | 180.0° |
C6 | C5 | C10 | C9 | 0.9° | 0.3° |
C6 | C5 | C10 | N1 | 178.3° | 179.8° |
C6 | C5 | N1 | C2 | 64.5° | 180.0° |
C6 | C5 | N1 | C3 | 163.0° | 56.2° |
C5 | C6 | C7 | H7 | 179.6° | 180.0° |
C6 | C5 | C10 | H10 | 179.1° | 179.8° |
C9 | C10 | C5 | H10 | 180.0° | 179.9° |
C9 | C10 | C5 | N1 | 179.2° | 179.9° |
C10 | C5 | N1 | C2 | 113.8° | 0.2° |
C10 | C5 | N1 | C3 | 18.7° | 124.0° |
C5 | C10 | C9 | H9 | 179.4° | 180.0° |
C10 | C5 | C6 | H6 | 179.6° | 179.7° |
C5 | N1 | C2 | C3 | 135.6° | 123.9° |
C5 | N1 | C2 | C1 | 169.1° | 176.8° |
C5 | N1 | C3 | C4 | 170.9° | 176.8° |
N1 | C5 | C6 | H6 | 1.3° | 0.1° |
N1 | C5 | C10 | H10 | 0.8° | 0.0° |
C5 | N1 | C2 | H21C | 48.9° | 56.8° |
C5 | N1 | C2 | H22C | 70.6° | 63.2° |
C5 | N1 | C3 | H31C | 68.9° | 63.2° |
C5 | N1 | C3 | H32C | 50.7° | 56.9° |
N1 | C2 | C1 | H21C | 120.3° | 120.0° |
N1 | C2 | C1 | H22C | 120.3° | 120.0° |
N1 | C2 | C1 | N | 56.7° | 58.4° |
C2 | N1 | C3 | C4 | 55.2° | 59.3° |
N1 | C2 | H21C | H22C | 119.2° | 120.0° |
C2 | N1 | C3 | H31C | 64.9° | 60.7° |
C2 | N1 | C3 | H32C | 175.4° | 179.3° |
N1 | C2 | C1 | H11C | 63.6° | 61.6° |
N1 | C2 | C1 | H12C | 176.9° | 178.4° |
C3 | N1 | C2 | C1 | 55.2° | 59.3° |
N1 | C3 | C4 | H31C | 120.2° | 120.0° |
N1 | C3 | C4 | H32C | 120.2° | 119.9° |
N1 | C3 | C4 | N | 56.9° | 58.4° |
C3 | N1 | C2 | H21C | 175.5° | 179.3° |
C3 | N1 | C2 | H22C | 65.0° | 60.7° |
N1 | C3 | H31C | H32C | 119.4° | 120.0° |
N1 | C3 | C4 | H41C | 177.2° | 178.4° |
N1 | C3 | C4 | H42C | 63.3° | 61.5° |
C2 | C1 | N | H11C | 120.2° | 120.0° |
C2 | C1 | N | H12C | 120.2° | 120.0° |
C2 | C1 | N | C4 | 57.5° | 59.3° |
C2 | C1 | N | C | 179.6° | 176.8° |
C1 | C2 | H21C | H22C | 119.2° | 120.1° |
C2 | C1 | H11C | H12C | 119.3° | 120.0° |
C1 | N | C4 | C3 | 57.8° | 59.3° |
C1 | N | C4 | C | 122.0° | 123.9° |
N | C1 | C2 | H21C | 176.9° | 178.4° |
N | C1 | C2 | H22C | 63.6° | 61.6° |
N | C1 | H11C | H12C | 119.2° | 120.0° |
C1 | N | C4 | H41C | 178.0° | 179.3° |
C1 | N | C4 | H42C | 62.5° | 60.6° |
C1 | N | C | HC1 | 180.0° | 60.0° |
C1 | N | C | HC2 | 60.0° | 180.0° |
C1 | N | C | HC3 | 60.0° | 59.9° |
C3 | C4 | N | H41C | 120.3° | 120.0° |
C3 | C4 | N | H42C | 120.3° | 119.9° |
C3 | C4 | N | C | 179.8° | 176.8° |
C4 | C3 | H31C | H32C | 119.4° | 120.0° |
C3 | C4 | H41C | H42C | 119.2° | 120.0° |
N | C4 | C3 | H31C | 63.2° | 61.6° |
N | C4 | C3 | H32C | 177.2° | 178.3° |
C4 | N | C1 | H11C | 62.7° | 60.6° |
C4 | N | C1 | H12C | 177.7° | 179.3° |
N | C4 | H41C | H42C | 119.2° | 120.1° |
C4 | N | C | HC1 | 58.3° | 176.2° |
C4 | N | C | HC2 | 61.7° | 56.2° |
C4 | N | C | HC3 | 178.4° | 63.9° |
C | N | C1 | H11C | 59.4° | 63.2° |
C | N | C1 | H12C | 60.2° | 56.8° |
C | N | C4 | H41C | 59.9° | 56.8° |
C | N | C4 | H42C | 59.5° | 63.3° |
N | C | HC1 | HC2 | 120.0° | 120.0° |
N | C | HC1 | HC3 | 120.0° | 120.0° |
N | C | HC2 | HC3 | 120.0° | 120.0° |
H17 | C17 | C16 | H16 | 0.1° | 0.0° |
H16 | C16 | C15 | H15 | 0.7° | 0.0° |
H15 | C15 | C14 | H14 | 1.1° | 0.1° |
H7 | C7 | C6 | H6 | 0.4° | 0.0° |
H9 | C9 | C10 | H10 | 0.6° | 0.1° |
H21C | C2 | C1 | H11C | 56.7° | 58.3° |
H21C | C2 | C1 | H12C | 62.9° | 61.7° |
H22C | C2 | C1 | H11C | 176.2° | 178.4° |
H22C | C2 | C1 | H12C | 56.6° | 58.4° |
H31C | C3 | C4 | H41C | 57.1° | 58.4° |
H31C | C3 | C4 | H42C | 176.5° | 178.5° |
H32C | C3 | C4 | H41C | 62.6° | 61.7° |
H32C | C3 | C4 | H42C | 56.9° | 58.4° |
HC1 | C | HC2 | HC3 | 120.0° | 120.0° |