FNI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C1 | doub | 1.37Å | 1.41Å | Aromatic |
C1 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
N2 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
C4 | O7 | sing | 1.35Å | 1.37Å | Aromatic |
C9 | C5 | sing | 1.47Å | 1.41Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | O7 | sing | 1.35Å | 1.42Å | Aromatic |
C9 | C8 | doub | 1.37Å | 1.44Å | Aromatic |
C10 | C8 | sing | 1.42Å | 1.44Å | |
N11 | C9 | sing | 1.39Å | 1.35Å | |
O22 | C10 | doub | 1.22Å | 1.23Å | |
C10 | N24 | sing | 1.35Å | 1.35Å | |
C12 | N11 | sing | 1.40Å | 1.35Å | |
N11 | HN11 | sing | 0.97Å | 1.00Å | |
C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.36Å | 1.41Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C18 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
C16 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
O23 | C18 | sing | 1.36Å | 1.37Å | |
C18 | C19 | doub | 1.37Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
O23 | HO23 | sing | 0.97Å | 0.95Å | |
C25 | N24 | sing | 1.39Å | 1.42Å | |
N24 | HN24 | sing | 0.97Å | 1.00Å | |
N26 | C25 | doub | 1.33Å | 1.35Å | Aromatic |
C25 | C30 | sing | 1.40Å | 1.41Å | Aromatic |
C27 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
C27 | N28 | doub | 1.32Å | 1.35Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
N28 | C29 | sing | 1.33Å | 1.35Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C1 | N2 | 123.1° | 121.2° |
C6 | C1 | H1 | 118.4° | 119.4° |
C1 | C6 | C5 | 117.2° | 118.7° |
C1 | C6 | H6 | 121.4° | 120.7° |
N2 | C1 | H1 | 118.4° | 119.4° |
C1 | N2 | C3 | 120.0° | 122.6° |
N2 | C3 | C4 | 119.7° | 120.4° |
N2 | C3 | H3 | 120.2° | 119.8° |
C4 | C3 | H3 | 120.2° | 119.8° |
C3 | C4 | C5 | 121.1° | 118.3° |
C3 | C4 | O7 | 127.4° | 133.9° |
C5 | C4 | O7 | 111.5° | 107.8° |
C4 | C5 | C9 | 111.6° | 105.8° |
C4 | C5 | C6 | 118.8° | 118.8° |
C4 | O7 | C8 | 102.2° | 111.1° |
C9 | C5 | C6 | 129.6° | 135.3° |
C5 | C9 | C8 | 99.5° | 105.8° |
C5 | C9 | N11 | 131.9° | 127.0° |
C5 | C6 | H6 | 121.4° | 120.6° |
O7 | C8 | C9 | 115.2° | 109.5° |
O7 | C8 | C10 | 114.9° | 125.3° |
C9 | C8 | C10 | 129.9° | 125.2° |
C8 | C9 | N11 | 128.6° | 127.1° |
C8 | C10 | O22 | 118.7° | 120.0° |
C8 | C10 | N24 | 116.3° | 120.0° |
C9 | N11 | C12 | 136.3° | 120.0° |
C9 | N11 | HN11 | 111.8° | 119.9° |
O22 | C10 | N24 | 125.0° | 120.0° |
C10 | N24 | C25 | 130.5° | 120.0° |
C10 | N24 | HN24 | 114.8° | 120.0° |
C12 | N11 | HN11 | 111.8° | 120.1° |
N11 | C12 | C13 | 118.8° | 119.7° |
N11 | C12 | C17 | 121.4° | 119.6° |
C13 | C12 | C17 | 119.8° | 120.6° |
C12 | C13 | C14 | 120.0° | 120.9° |
C12 | C13 | H13 | 120.0° | 119.5° |
C12 | C17 | C16 | 120.2° | 119.5° |
C12 | C17 | H17 | 119.9° | 120.2° |
C14 | C13 | H13 | 120.0° | 119.5° |
C13 | C14 | C15 | 120.2° | 120.0° |
C13 | C14 | H14 | 119.9° | 120.0° |
C15 | C14 | H14 | 119.9° | 120.0° |
C14 | C15 | C18 | 120.3° | 121.2° |
C14 | C15 | C16 | 119.8° | 119.5° |
C18 | C15 | C16 | 119.9° | 119.3° |
C15 | C18 | O23 | 120.4° | 120.2° |
C15 | C18 | C19 | 120.2° | 119.6° |
C15 | C16 | C17 | 119.9° | 119.5° |
C15 | C16 | C21 | 120.1° | 119.4° |
C17 | C16 | C21 | 119.9° | 121.1° |
C16 | C17 | H17 | 119.9° | 120.3° |
C16 | C21 | C20 | 119.8° | 119.8° |
C16 | C21 | H21 | 120.1° | 120.1° |
O23 | C18 | C19 | 119.4° | 120.2° |
C18 | O23 | HO23 | 109.5° | 114.0° |
C18 | C19 | C20 | 119.7° | 120.9° |
C18 | C19 | H19 | 120.1° | 119.6° |
C20 | C19 | H19 | 120.2° | 119.5° |
C19 | C20 | C21 | 120.3° | 121.0° |
C19 | C20 | H20 | 119.9° | 119.5° |
C21 | C20 | H20 | 119.9° | 119.5° |
C20 | C21 | H21 | 120.1° | 120.1° |
C25 | N24 | HN24 | 114.8° | 120.0° |
N24 | C25 | N26 | 121.1° | 120.5° |
N24 | C25 | C30 | 118.5° | 120.5° |
N26 | C25 | C30 | 120.4° | 118.9° |
C25 | N26 | C27 | 117.7° | 120.7° |
C25 | C30 | C29 | 118.2° | 118.4° |
C25 | C30 | H30 | 120.9° | 120.8° |
N26 | C27 | N28 | 125.5° | 121.9° |
N26 | C27 | H27 | 117.2° | 119.0° |
N28 | C27 | H27 | 117.2° | 119.1° |
C27 | N28 | C29 | 117.7° | 121.0° |
N28 | C29 | C30 | 120.5° | 119.1° |
N28 | C29 | H29 | 119.7° | 120.4° |
C30 | C29 | H29 | 119.7° | 120.4° |
C29 | C30 | H30 | 120.9° | 120.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C1 | N2 | H1 | 180.0° | 179.8° |
C6 | C1 | N2 | C3 | 0.1° | 0.3° |
C1 | C6 | C5 | C4 | 0.1° | 0.5° |
C1 | C6 | C5 | C9 | 180.0° | 179.9° |
C1 | C6 | C5 | H6 | 180.0° | 179.5° |
C1 | N2 | C3 | C4 | 0.0° | 0.0° |
C1 | N2 | C3 | H3 | 179.9° | 180.0° |
N2 | C1 | C6 | C5 | 0.2° | 0.5° |
N2 | C1 | C6 | H6 | 179.9° | 180.0° |
H1 | C1 | N2 | C3 | 179.8° | 180.0° |
H1 | C1 | C6 | C5 | 179.8° | 179.8° |
H1 | C1 | C6 | H6 | 0.2° | 0.3° |
N2 | C3 | C4 | H3 | 180.0° | 179.9° |
N2 | C3 | C4 | C5 | 0.0° | 0.0° |
N2 | C3 | C4 | O7 | 179.9° | 179.9° |
C3 | C4 | C5 | O7 | 180.0° | 180.0° |
C3 | C4 | C5 | C9 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.3° |
C3 | C4 | O7 | C8 | 180.0° | 180.0° |
H3 | C3 | C4 | C5 | 180.0° | 180.0° |
H3 | C3 | C4 | O7 | 0.0° | 0.0° |
C4 | C5 | C9 | C6 | 180.0° | 179.7° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
C5 | C4 | O7 | C8 | 0.0° | 0.0° |
C4 | C5 | C9 | C8 | 0.1° | 0.0° |
C4 | C5 | C9 | N11 | 179.9° | 180.0° |
O7 | C4 | C5 | C9 | 0.1° | 0.0° |
O7 | C4 | C5 | C6 | 180.0° | 179.7° |
C4 | O7 | C8 | C9 | 0.1° | 0.0° |
C4 | O7 | C8 | C10 | 179.9° | 180.0° |
C9 | C5 | C6 | H6 | 0.0° | 0.4° |
C5 | C9 | C8 | O7 | 0.1° | 0.0° |
C5 | C9 | C8 | N11 | 180.0° | 180.0° |
C5 | C9 | C8 | C10 | 179.8° | 180.0° |
C5 | C9 | N11 | C12 | 17.0° | 87.7° |
C5 | C9 | N11 | HN11 | 163.0° | 92.3° |
C6 | C5 | C9 | C8 | 179.9° | 179.7° |
C6 | C5 | C9 | N11 | 0.1° | 0.3° |
O7 | C8 | C9 | C10 | 180.0° | 180.0° |
O7 | C8 | C9 | N11 | 179.9° | 180.0° |
O7 | C8 | C10 | O22 | 165.9° | 174.7° |
O7 | C8 | C10 | N24 | 14.6° | 5.4° |
C9 | C8 | C10 | O22 | 14.1° | 5.3° |
C9 | C8 | C10 | N24 | 165.3° | 174.6° |
C8 | C9 | N11 | C12 | 162.9° | 92.3° |
C8 | C9 | N11 | HN11 | 17.0° | 87.7° |
C10 | C8 | C9 | N11 | 0.2° | 0.0° |
C8 | C10 | O22 | N24 | 179.4° | 179.9° |
C8 | C10 | N24 | C25 | 179.7° | 174.4° |
C8 | C10 | N24 | HN24 | 0.3° | 5.7° |
C9 | N11 | C12 | HN11 | 180.0° | 180.0° |
C9 | N11 | C12 | C13 | 150.4° | 6.5° |
C9 | N11 | C12 | C17 | 29.6° | 173.7° |
O22 | C10 | N24 | C25 | 0.3° | 5.5° |
O22 | C10 | N24 | HN24 | 179.7° | 174.4° |
C10 | N24 | C25 | HN24 | 180.0° | 179.9° |
C10 | N24 | C25 | N26 | 137.0° | 166.4° |
C10 | N24 | C25 | C30 | 43.3° | 13.4° |
N11 | C12 | C13 | C17 | 180.0° | 179.8° |
N11 | C12 | C13 | C14 | 179.9° | 180.0° |
N11 | C12 | C13 | H13 | 0.1° | 0.0° |
N11 | C12 | C17 | C16 | 179.8° | 179.8° |
N11 | C12 | C17 | H17 | 0.2° | 0.1° |
HN11 | N11 | C12 | C13 | 29.6° | 173.5° |
HN11 | N11 | C12 | C17 | 150.4° | 6.3° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.0° | 0.0° |
C12 | C13 | C14 | H14 | 180.0° | 180.0° |
C13 | C12 | C17 | C16 | 0.2° | 0.5° |
C13 | C12 | C17 | H17 | 179.8° | 179.7° |
C17 | C12 | C13 | C14 | 0.1° | 0.2° |
C17 | C12 | C13 | H13 | 179.9° | 179.7° |
C12 | C17 | C16 | C15 | 0.2° | 0.5° |
C12 | C17 | C16 | H17 | 180.0° | 179.9° |
C12 | C17 | C16 | C21 | 179.9° | 179.8° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C18 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.0° | 0.0° |
H13 | C13 | C14 | C15 | 180.0° | 180.0° |
H13 | C13 | C14 | H14 | 0.0° | 0.1° |
C14 | C15 | C18 | C16 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 0.1° | 0.3° |
C14 | C15 | C16 | C21 | 180.0° | 180.0° |
C14 | C15 | C18 | O23 | 0.0° | 0.0° |
C14 | C15 | C18 | C19 | 180.0° | 180.0° |
H14 | C14 | C15 | C18 | 0.0° | 0.0° |
H14 | C14 | C15 | C16 | 180.0° | 179.9° |
C18 | C15 | C16 | C17 | 179.9° | 179.8° |
C18 | C15 | C16 | C21 | 0.1° | 0.1° |
C15 | C18 | O23 | C19 | 180.0° | 180.0° |
C15 | C18 | C19 | C20 | 0.0° | 0.1° |
C15 | C18 | C19 | H19 | 180.0° | 180.0° |
C15 | C18 | O23 | HO23 | 180.0° | 94.9° |
C15 | C16 | C17 | C21 | 179.9° | 179.7° |
C15 | C16 | C17 | H17 | 179.8° | 179.7° |
C16 | C15 | C18 | O23 | 180.0° | 179.9° |
C16 | C15 | C18 | C19 | 0.0° | 0.1° |
C15 | C16 | C21 | C20 | 0.0° | 0.1° |
C15 | C16 | C21 | H21 | 180.0° | 179.9° |
C17 | C16 | C21 | C20 | 179.9° | 179.8° |
C17 | C16 | C21 | H21 | 0.1° | 0.2° |
C21 | C16 | C17 | H17 | 0.0° | 0.1° |
C16 | C21 | C20 | C19 | 0.1° | 0.1° |
C16 | C21 | C20 | H21 | 180.0° | 180.0° |
C16 | C21 | C20 | H20 | 180.0° | 179.9° |
O23 | C18 | C19 | C20 | 180.0° | 180.0° |
O23 | C18 | C19 | H19 | 0.0° | 0.0° |
C18 | C19 | C20 | H19 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.1° | 0.1° |
C18 | C19 | C20 | H20 | 180.0° | 179.9° |
C19 | C18 | O23 | HO23 | 0.0° | 85.1° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | H21 | 180.0° | 179.9° |
H19 | C19 | C20 | C21 | 179.9° | 180.0° |
H19 | C19 | C20 | H20 | 0.0° | 0.0° |
H20 | C20 | C21 | H21 | 0.0° | 0.1° |
N24 | C25 | N26 | C30 | 179.7° | 179.8° |
N24 | C25 | N26 | C27 | 179.9° | 180.0° |
N24 | C25 | C30 | C29 | 179.9° | 179.7° |
N24 | C25 | C30 | H30 | 0.1° | 0.1° |
HN24 | N24 | C25 | N26 | 43.0° | 13.5° |
HN24 | N24 | C25 | C30 | 136.8° | 166.7° |
C25 | N26 | C27 | N28 | 0.0° | 0.0° |
C25 | N26 | C27 | H27 | 180.0° | 179.9° |
N26 | C25 | C30 | C29 | 0.2° | 0.4° |
N26 | C25 | C30 | H30 | 179.8° | 179.8° |
C30 | C25 | N26 | C27 | 0.1° | 0.2° |
C25 | C30 | C29 | N28 | 0.2° | 0.5° |
C25 | C30 | C29 | H30 | 180.0° | 179.8° |
C25 | C30 | C29 | H29 | 179.8° | 179.8° |
N26 | C27 | N28 | H27 | 180.0° | 179.9° |
N26 | C27 | N28 | C29 | 0.0° | 0.0° |
C27 | N28 | C29 | C30 | 0.1° | 0.3° |
C27 | N28 | C29 | H29 | 179.9° | 180.0° |
H27 | C27 | N28 | C29 | 180.0° | 180.0° |
N28 | C29 | C30 | H29 | 180.0° | 179.7° |
N28 | C29 | C30 | H30 | 179.8° | 179.7° |
H29 | C29 | C30 | H30 | 0.2° | 0.0° |