KBT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C4 | sing | 1.53Å | 1.55Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C3 | H3B | sing | 1.09Å | 1.10Å | |
N5 | C4 | sing | 1.46Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C25 | N5 | sing | 1.34Å | 1.34Å | |
N5 | C6 | sing | 1.38Å | 1.43Å | |
C18 | C6 | doub | 1.36Å | 1.41Å | |
C6 | C7 | sing | 1.48Å | 1.53Å | |
C7 | O8 | doub | 1.21Å | 1.22Å | |
C7 | C9 | sing | 1.48Å | 1.52Å | |
C17 | C9 | doub | 1.40Å | 1.45Å | Aromatic |
C9 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C14 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
C11 | C12 | sing | 1.43Å | 1.41Å | |
C12 | N13 | trip | 1.14Å | 1.15Å | |
C15 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C17 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.53Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C16 | H16B | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C22 | C18 | sing | 1.47Å | 1.54Å | |
C18 | C19 | sing | 1.51Å | 1.54Å | |
C21 | C19 | sing | 1.53Å | 1.58Å | |
C19 | C20 | sing | 1.53Å | 1.57Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C20 | H20B | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C21 | H21B | sing | 1.09Å | 1.10Å | |
O23 | C22 | doub | 1.22Å | 1.22Å | |
N24 | C22 | sing | 1.35Å | 1.35Å | |
N24 | C25 | sing | 1.34Å | 1.35Å | |
N24 | HN24 | sing | 0.97Å | 1.00Å | |
O26 | C25 | doub | 1.21Å | 1.23Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C1 | C2 | 108.9° | 109.5° |
C4 | C1 | H1 | 109.7° | 109.5° |
C4 | C1 | H1A | 109.6° | 109.5° |
C1 | C4 | N5 | 111.0° | 109.5° |
C1 | C4 | H4 | 109.0° | 109.5° |
C1 | C4 | H4A | 109.0° | 109.5° |
C2 | C1 | H1 | 109.7° | 109.4° |
C2 | C1 | H1A | 109.7° | 109.5° |
C1 | C2 | C3 | 109.4° | 109.5° |
C1 | C2 | H2 | 109.5° | 109.5° |
C1 | C2 | H2A | 109.5° | 109.4° |
H1 | C1 | H1A | 109.3° | 109.5° |
C3 | C2 | H2 | 109.5° | 109.5° |
C3 | C2 | H2A | 109.5° | 109.5° |
C2 | C3 | H3 | 109.5° | 109.5° |
C2 | C3 | H3A | 109.4° | 109.5° |
C2 | C3 | H3B | 109.4° | 109.5° |
H2 | C2 | H2A | 109.5° | 109.5° |
H3 | C3 | H3A | 109.5° | 109.5° |
H3 | C3 | H3B | 109.5° | 109.4° |
H3A | C3 | H3B | 109.5° | 109.5° |
N5 | C4 | H4 | 109.0° | 109.4° |
N5 | C4 | H4A | 108.9° | 109.5° |
C4 | N5 | C25 | 115.9° | 119.4° |
C4 | N5 | C6 | 123.0° | 119.5° |
H4 | C4 | H4A | 110.0° | 109.5° |
C25 | N5 | C6 | 121.1° | 121.1° |
N5 | C25 | N24 | 120.1° | 121.7° |
N5 | C25 | O26 | 122.7° | 119.1° |
N5 | C6 | C18 | 121.6° | 119.4° |
N5 | C6 | C7 | 114.1° | 120.3° |
C18 | C6 | C7 | 124.3° | 120.3° |
C6 | C18 | C22 | 113.8° | 118.4° |
C6 | C18 | C19 | 125.2° | 120.8° |
C6 | C7 | O8 | 116.2° | 120.0° |
C6 | C7 | C9 | 124.0° | 120.0° |
O8 | C7 | C9 | 119.8° | 120.0° |
C7 | C9 | C17 | 122.2° | 120.1° |
C7 | C9 | C10 | 118.6° | 120.1° |
C17 | C9 | C10 | 119.2° | 119.8° |
C9 | C17 | C15 | 121.2° | 120.2° |
C9 | C17 | H17 | 119.4° | 119.9° |
C9 | C10 | C11 | 119.5° | 119.7° |
C9 | C10 | H10 | 120.2° | 120.1° |
C11 | C10 | H10 | 120.2° | 120.2° |
C10 | C11 | C14 | 121.1° | 119.8° |
C10 | C11 | C12 | 119.2° | 120.1° |
C14 | C11 | C12 | 119.7° | 120.1° |
C11 | C14 | C15 | 119.6° | 120.2° |
C11 | C14 | H14 | 120.2° | 119.9° |
C11 | C12 | N13 | 178.3° | 179.9° |
C15 | C14 | H14 | 120.2° | 120.0° |
C14 | C15 | C17 | 119.2° | 120.3° |
C14 | C15 | C16 | 121.2° | 119.8° |
C17 | C15 | C16 | 119.6° | 119.8° |
C15 | C17 | H17 | 119.4° | 119.9° |
C15 | C16 | H16 | 109.5° | 109.5° |
C15 | C16 | H16A | 109.5° | 109.4° |
C15 | C16 | H16B | 109.4° | 109.4° |
H16 | C16 | H16A | 109.4° | 109.5° |
H16 | C16 | H16B | 109.5° | 109.5° |
H16A | C16 | H16B | 109.5° | 109.4° |
C22 | C18 | C19 | 121.0° | 120.8° |
C18 | C22 | O23 | 122.6° | 120.6° |
C18 | C22 | N24 | 119.0° | 118.8° |
C18 | C19 | C21 | 109.7° | 109.5° |
C18 | C19 | C20 | 111.8° | 109.5° |
C18 | C19 | H19 | 108.2° | 109.5° |
C21 | C19 | C20 | 110.9° | 109.4° |
C21 | C19 | H19 | 109.1° | 109.5° |
C19 | C21 | H21 | 109.5° | 109.4° |
C19 | C21 | H21A | 109.5° | 109.4° |
C19 | C21 | H21B | 109.5° | 109.4° |
C20 | C19 | H19 | 106.9° | 109.5° |
C19 | C20 | H20 | 109.5° | 109.5° |
C19 | C20 | H20A | 109.5° | 109.5° |
C19 | C20 | H20B | 109.5° | 109.5° |
H20 | C20 | H20A | 109.4° | 109.5° |
H20 | C20 | H20B | 109.5° | 109.5° |
H20A | C20 | H20B | 109.5° | 109.4° |
H21 | C21 | H21A | 109.5° | 109.5° |
H21 | C21 | H21B | 109.4° | 109.6° |
H21A | C21 | H21B | 109.5° | 109.5° |
O23 | C22 | N24 | 118.4° | 120.5° |
C22 | N24 | C25 | 124.3° | 120.5° |
C22 | N24 | HN24 | 117.8° | 119.8° |
C25 | N24 | HN24 | 117.9° | 119.7° |
N24 | C25 | O26 | 117.2° | 119.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C1 | C2 | H1 | 120.0° | 120.0° |
C4 | C1 | C2 | H1A | 120.0° | 120.1° |
C4 | C1 | H1 | H1A | 120.2° | 120.1° |
C4 | C1 | C2 | C3 | 179.9° | 180.0° |
C4 | C1 | C2 | H2 | 59.9° | 59.9° |
C4 | C1 | C2 | H2A | 60.1° | 60.0° |
C1 | C4 | N5 | H4 | 120.0° | 119.9° |
C1 | C4 | N5 | H4A | 120.0° | 120.1° |
C1 | C4 | H4 | H4A | 119.4° | 120.0° |
C1 | C4 | N5 | C25 | 82.5° | 82.8° |
C1 | C4 | N5 | C6 | 97.2° | 97.5° |
C2 | C1 | H1 | H1A | 120.2° | 120.0° |
C1 | C2 | C3 | H2 | 120.0° | 120.0° |
C1 | C2 | C3 | H2A | 120.0° | 120.0° |
C1 | C2 | H2 | H2A | 120.0° | 119.9° |
C1 | C2 | C3 | H3 | 180.0° | 60.0° |
C1 | C2 | C3 | H3A | 60.0° | 60.0° |
C1 | C2 | C3 | H3B | 60.0° | 180.0° |
C2 | C1 | C4 | N5 | 148.2° | 180.0° |
C2 | C1 | C4 | H4 | 91.8° | 60.1° |
C2 | C1 | C4 | H4A | 28.2° | 59.9° |
H1 | C1 | C2 | C3 | 60.1° | 60.0° |
H1 | C1 | C2 | H2 | 179.9° | 60.0° |
H1 | C1 | C2 | H2A | 59.9° | NaN° |
H1 | C1 | C4 | N5 | 91.8° | 60.1° |
H1 | C1 | C4 | H4 | 28.2° | 180.0° |
H1 | C1 | C4 | H4A | 148.2° | 60.0° |
H1A | C1 | C2 | C3 | 59.9° | 60.0° |
H1A | C1 | C2 | H2 | 60.1° | 180.0° |
H1A | C1 | C2 | H2A | 179.9° | 60.0° |
H1A | C1 | C4 | N5 | 28.2° | 59.9° |
H1A | C1 | C4 | H4 | 148.2° | 60.0° |
H1A | C1 | C4 | H4A | 91.8° | 180.0° |
C3 | C2 | H2 | H2A | 120.0° | 120.0° |
C2 | C3 | H3 | H3A | 120.0° | 120.0° |
C2 | C3 | H3 | H3B | 120.0° | 120.0° |
C2 | C3 | H3A | H3B | 120.0° | 120.0° |
H2 | C2 | C3 | H3 | 60.0° | 180.0° |
H2 | C2 | C3 | H3A | 180.0° | 60.0° |
H2 | C2 | C3 | H3B | 60.0° | 60.0° |
H2A | C2 | C3 | H3 | 60.0° | 59.9° |
H2A | C2 | C3 | H3A | 60.0° | 180.0° |
H2A | C2 | C3 | H3B | 180.0° | 60.0° |
H3 | C3 | H3A | H3B | 120.0° | 120.0° |
N5 | C4 | H4 | H4A | 119.4° | 120.0° |
C4 | N5 | C25 | C6 | 179.7° | 179.7° |
C4 | N5 | C6 | C18 | 180.0° | 180.0° |
C4 | N5 | C6 | C7 | 0.7° | 0.0° |
C4 | N5 | C25 | N24 | 179.8° | 179.7° |
C4 | N5 | C25 | O26 | 0.3° | 0.3° |
H4 | C4 | N5 | C25 | 37.4° | 157.2° |
H4 | C4 | N5 | C6 | 142.9° | 22.5° |
H4A | C4 | N5 | C25 | 157.5° | 37.2° |
H4A | C4 | N5 | C6 | 22.8° | 142.5° |
C25 | N5 | C6 | C18 | 0.3° | 0.3° |
C25 | N5 | C6 | C7 | 179.6° | 179.7° |
N5 | C25 | N24 | C22 | 0.6° | 0.6° |
N5 | C25 | N24 | O26 | 179.5° | 179.4° |
N5 | C25 | N24 | HN24 | 179.4° | 179.7° |
N5 | C6 | C18 | C7 | 179.2° | 180.0° |
N5 | C6 | C7 | O8 | 71.2° | 70.3° |
N5 | C6 | C7 | C9 | 107.2° | 109.7° |
N5 | C6 | C18 | C22 | 0.2° | 0.0° |
N5 | C6 | C18 | C19 | 180.0° | 180.0° |
C6 | N5 | C25 | N24 | 0.5° | 0.6° |
C6 | N5 | C25 | O26 | 180.0° | 180.0° |
C18 | C6 | C7 | O8 | 109.5° | 109.7° |
C18 | C6 | C7 | C9 | 72.0° | 70.3° |
C6 | C18 | C22 | C19 | 179.8° | 180.0° |
C6 | C18 | C19 | C21 | 115.7° | 115.6° |
C6 | C18 | C19 | C20 | 120.7° | 124.4° |
C6 | C18 | C19 | H19 | 3.3° | 4.4° |
C6 | C18 | C22 | O23 | 179.8° | 180.0° |
C6 | C18 | C22 | N24 | 0.2° | 0.0° |
C6 | C7 | O8 | C9 | 178.5° | 180.0° |
C6 | C7 | C9 | C17 | 1.8° | 172.6° |
C6 | C7 | C9 | C10 | 177.0° | 7.1° |
C7 | C6 | C18 | C22 | 179.4° | 180.0° |
C7 | C6 | C18 | C19 | 0.8° | 0.0° |
O8 | C7 | C9 | C17 | 179.9° | 7.4° |
O8 | C7 | C9 | C10 | 1.3° | 172.8° |
C7 | C9 | C17 | C10 | 178.8° | 179.7° |
C7 | C9 | C10 | C11 | 178.6° | 180.0° |
C7 | C9 | C10 | H10 | 1.4° | 0.0° |
C7 | C9 | C17 | C15 | 179.3° | 179.7° |
C7 | C9 | C17 | H17 | 0.8° | 0.0° |
C17 | C9 | C10 | C11 | 0.2° | 0.3° |
C17 | C9 | C10 | H10 | 179.8° | 179.7° |
C9 | C17 | C15 | C14 | 0.9° | 0.6° |
C9 | C17 | C15 | H17 | 180.0° | 179.7° |
C9 | C17 | C15 | C16 | 179.7° | 179.7° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C14 | 0.5° | 0.0° |
C9 | C10 | C11 | C12 | 178.4° | 180.0° |
C10 | C9 | C17 | C15 | 0.5° | 0.6° |
C10 | C9 | C17 | H17 | 179.6° | 179.7° |
C10 | C11 | C14 | C12 | 178.9° | 180.0° |
C10 | C11 | C12 | N13 | 82.4° | 174.3° |
C10 | C11 | C14 | C15 | 0.1° | 0.0° |
C10 | C11 | C14 | H14 | 179.9° | 180.0° |
H10 | C10 | C11 | C14 | 179.5° | 180.0° |
H10 | C10 | C11 | C12 | 1.6° | 0.1° |
C14 | C11 | C12 | N13 | 96.5° | 5.7° |
C11 | C14 | C15 | H14 | 180.0° | 180.0° |
C11 | C14 | C15 | C17 | 0.6° | 0.3° |
C11 | C14 | C15 | C16 | 180.0° | 180.0° |
C12 | C11 | C14 | C15 | 178.8° | 180.0° |
C12 | C11 | C14 | H14 | 1.2° | 0.0° |
C14 | C15 | C17 | C16 | 179.4° | 179.6° |
C14 | C15 | C16 | H16 | 90.3° | 90.0° |
C14 | C15 | C16 | H16A | 149.7° | 150.0° |
C14 | C15 | C16 | H16B | 29.7° | 30.1° |
C14 | C15 | C17 | H17 | 179.2° | 179.7° |
H14 | C14 | C15 | C17 | 179.4° | 179.7° |
H14 | C14 | C15 | C16 | 0.0° | 0.0° |
C17 | C15 | C16 | H16 | 90.3° | 89.7° |
C17 | C15 | C16 | H16A | 29.7° | 30.4° |
C17 | C15 | C16 | H16B | 149.7° | 150.3° |
C15 | C16 | H16 | H16A | 120.0° | 120.0° |
C15 | C16 | H16 | H16B | 120.0° | 120.0° |
C15 | C16 | H16A | H16B | 120.0° | 119.9° |
C16 | C15 | C17 | H17 | 0.3° | 0.1° |
H16 | C16 | H16A | H16B | 120.0° | 120.0° |
C22 | C18 | C19 | C21 | 64.1° | 64.4° |
C22 | C18 | C19 | C20 | 59.5° | 55.6° |
C22 | C18 | C19 | H19 | 176.9° | 175.6° |
C18 | C22 | O23 | N24 | 179.6° | 180.0° |
C18 | C22 | N24 | C25 | 0.4° | 0.3° |
C18 | C22 | N24 | HN24 | 179.6° | 180.0° |
C18 | C19 | C21 | C20 | 124.1° | 120.0° |
C18 | C19 | C21 | H19 | 118.4° | 120.0° |
C18 | C19 | C20 | H19 | 118.2° | 120.0° |
C18 | C19 | C20 | H20 | 180.0° | 66.8° |
C18 | C19 | C20 | H20A | 60.0° | 173.1° |
C18 | C19 | C20 | H20B | 60.0° | 53.2° |
C18 | C19 | C21 | H21 | 180.0° | 63.3° |
C18 | C19 | C21 | H21A | 60.0° | 176.7° |
C18 | C19 | C21 | H21B | 60.0° | 56.7° |
C19 | C18 | C22 | O23 | 0.4° | 0.0° |
C19 | C18 | C22 | N24 | 179.9° | 180.0° |
C21 | C19 | C20 | H19 | 118.9° | 120.0° |
C21 | C19 | C20 | H20 | 57.1° | 53.1° |
C21 | C19 | C20 | H20A | 62.8° | 66.9° |
C21 | C19 | C20 | H20B | 177.1° | 173.2° |
C19 | C21 | H21 | H21A | 120.0° | 119.9° |
C19 | C21 | H21 | H21B | 120.0° | 120.0° |
C19 | C21 | H21A | H21B | 120.0° | 119.9° |
C19 | C20 | H20 | H20A | 120.0° | 120.0° |
C19 | C20 | H20 | H20B | 120.0° | 120.0° |
C19 | C20 | H20A | H20B | 120.0° | 120.0° |
C20 | C19 | C21 | H21 | 55.9° | 176.7° |
C20 | C19 | C21 | H21A | 175.9° | 56.7° |
C20 | C19 | C21 | H21B | 64.0° | 63.2° |
H19 | C19 | C20 | H20 | 61.8° | 173.1° |
H19 | C19 | C20 | H20A | 178.2° | 53.1° |
H19 | C19 | C20 | H20B | 58.2° | 66.8° |
H19 | C19 | C21 | H21 | 61.6° | 56.7° |
H19 | C19 | C21 | H21A | 58.4° | 63.3° |
H19 | C19 | C21 | H21B | 178.4° | 176.8° |
H20 | C20 | H20A | H20B | 120.0° | 120.0° |
H21 | C21 | H21A | H21B | 120.0° | 120.1° |
O23 | C22 | N24 | C25 | 180.0° | 179.7° |
O23 | C22 | N24 | HN24 | 0.0° | 0.0° |
C22 | N24 | C25 | HN24 | 180.0° | 179.7° |
C22 | N24 | C25 | O26 | 179.9° | 180.0° |
HN24 | N24 | C25 | O26 | 0.1° | 0.3° |