X36
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.31Å | 1.35Å | Aromatic |
N1 | C14 | doub | 1.30Å | 1.33Å | Aromatic |
C2 | N3 | sing | 1.39Å | 1.34Å | |
C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.42Å | |
C4 | S13 | sing | 1.76Å | 1.71Å | Aromatic |
C5 | C6 | sing | 1.48Å | 1.52Å | |
C5 | O12 | doub | 1.22Å | 1.35Å | |
C6 | C7 | doub | 1.39Å | 1.49Å | Aromatic |
C6 | C11 | sing | 1.40Å | 1.48Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.45Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
S13 | C14 | sing | 1.71Å | 1.70Å | Aromatic |
C14 | N15 | sing | 1.38Å | 1.38Å | |
N15 | C16 | sing | 1.40Å | 1.38Å | |
C16 | C17 | doub | 1.39Å | 1.47Å | Aromatic |
C16 | C21 | sing | 1.39Å | 1.51Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.46Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.45Å | Aromatic |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
N3 | HN3A | sing | 0.97Å | 1.00Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
N15 | HN15 | sing | 0.97Å | 1.00Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C14 | 111.8° | 117.3° |
N1 | C2 | N3 | 120.1° | 123.2° |
N1 | C2 | C4 | 114.5° | 113.6° |
N1 | C14 | S13 | 113.9° | 110.8° |
N1 | C14 | N15 | 119.3° | 124.6° |
N3 | C2 | C4 | 125.4° | 123.2° |
C2 | N3 | HN3 | 109.5° | 120.0° |
C2 | N3 | HN3A | 109.5° | 120.0° |
C2 | C4 | C5 | 127.3° | 126.2° |
C2 | C4 | S13 | 108.9° | 107.7° |
C5 | C4 | S13 | 123.7° | 126.2° |
C4 | C5 | C6 | 124.8° | 120.0° |
C4 | C5 | O12 | 119.5° | 120.0° |
C4 | S13 | C14 | 90.8° | 90.6° |
C6 | C5 | O12 | 115.7° | 120.0° |
C5 | C6 | C7 | 121.9° | 120.2° |
C5 | C6 | C11 | 120.8° | 120.1° |
C7 | C6 | C11 | 117.3° | 119.7° |
C6 | C7 | C8 | 120.1° | 119.9° |
C6 | C7 | H7 | 120.0° | 120.1° |
C6 | C11 | C10 | 120.8° | 119.8° |
C6 | C11 | H11 | 119.6° | 120.1° |
C7 | C8 | C9 | 122.4° | 120.1° |
C8 | C7 | H7 | 119.9° | 120.0° |
C7 | C8 | H8 | 118.8° | 120.0° |
C8 | C9 | C10 | 119.9° | 120.3° |
C9 | C8 | H8 | 118.8° | 120.0° |
C8 | C9 | H9 | 120.1° | 119.8° |
C9 | C10 | C11 | 119.6° | 120.2° |
C10 | C9 | H9 | 120.0° | 119.9° |
C9 | C10 | H10 | 120.2° | 119.9° |
C11 | C10 | H10 | 120.2° | 119.9° |
C10 | C11 | H11 | 119.6° | 120.1° |
S13 | C14 | N15 | 126.8° | 124.6° |
C14 | N15 | C16 | 131.3° | 120.0° |
C14 | N15 | HN15 | 114.3° | 120.1° |
N15 | C16 | C17 | 116.8° | 120.1° |
N15 | C16 | C21 | 125.4° | 120.1° |
C16 | N15 | HN15 | 114.3° | 120.0° |
C17 | C16 | C21 | 117.7° | 119.9° |
C16 | C17 | C18 | 120.5° | 119.9° |
C16 | C17 | H17 | 119.8° | 120.0° |
C16 | C21 | C20 | 121.1° | 119.9° |
C16 | C21 | H21 | 119.4° | 120.1° |
C17 | C18 | C19 | 120.7° | 120.1° |
C18 | C17 | H17 | 119.7° | 120.1° |
C17 | C18 | H18 | 119.6° | 119.9° |
C18 | C19 | C20 | 120.9° | 120.1° |
C19 | C18 | H18 | 119.7° | 120.0° |
C18 | C19 | H19 | 119.6° | 119.9° |
C19 | C20 | C21 | 119.1° | 120.1° |
C20 | C19 | H19 | 119.5° | 119.9° |
C19 | C20 | H20 | 120.5° | 119.9° |
C21 | C20 | H20 | 120.5° | 120.0° |
C20 | C21 | H21 | 119.5° | 120.0° |
HN3 | N3 | HN3A | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N3 | C4 | 179.2° | 179.9° |
N1 | C2 | C4 | C5 | 179.4° | 180.0° |
N1 | C2 | C4 | S13 | 0.2° | 0.0° |
C2 | N1 | C14 | S13 | 0.4° | 0.0° |
C2 | N1 | C14 | N15 | 179.4° | 180.0° |
N1 | C2 | N3 | HN3 | 0.0° | 0.1° |
N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
C14 | N1 | C2 | N3 | 179.2° | 179.9° |
C14 | N1 | C2 | C4 | 0.1° | 0.0° |
N1 | C14 | S13 | C4 | 0.4° | 0.0° |
N1 | C14 | S13 | N15 | 179.8° | 179.9° |
N1 | C14 | N15 | C16 | 177.6° | 1.9° |
N1 | C14 | N15 | HN15 | 2.4° | 178.1° |
N3 | C2 | C4 | C5 | 0.1° | 0.1° |
N3 | C2 | C4 | S13 | 179.5° | 180.0° |
C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
C2 | C4 | C5 | S13 | 179.5° | 179.9° |
C2 | C4 | C5 | C6 | 178.5° | 173.8° |
C2 | C4 | C5 | O12 | 0.8° | 6.2° |
C2 | C4 | S13 | C14 | 0.3° | 0.0° |
C4 | C2 | N3 | HN3 | 179.2° | 180.0° |
C4 | C2 | N3 | HN3A | 60.8° | 0.1° |
C4 | C5 | C6 | O12 | 179.3° | 180.0° |
C4 | C5 | C6 | C7 | 46.2° | 151.9° |
C4 | C5 | C6 | C11 | 134.0° | 28.4° |
C5 | C4 | S13 | C14 | 179.2° | 180.0° |
S13 | C4 | C5 | C6 | 1.0° | 6.3° |
S13 | C4 | C5 | O12 | 179.7° | 173.7° |
C4 | S13 | C14 | N15 | 179.3° | 180.0° |
C5 | C6 | C7 | C11 | 179.8° | 179.7° |
C5 | C6 | C7 | C8 | 179.9° | 180.0° |
C5 | C6 | C11 | C10 | 179.8° | 179.7° |
C5 | C6 | C7 | H7 | 0.1° | 0.0° |
C5 | C6 | C11 | H11 | 0.2° | 0.1° |
O12 | C5 | C6 | C7 | 133.1° | 28.1° |
O12 | C5 | C6 | C11 | 46.7° | 151.6° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.0° | 0.0° |
C7 | C6 | C11 | C10 | 0.3° | 0.6° |
C6 | C7 | C8 | H8 | 180.0° | 180.0° |
C7 | C6 | C11 | H11 | 179.7° | 179.8° |
C11 | C6 | C7 | C8 | 0.3° | 0.3° |
C6 | C11 | C10 | C9 | 0.1° | 0.6° |
C6 | C11 | C10 | H11 | 180.0° | 179.6° |
C11 | C6 | C7 | H7 | 179.7° | 179.8° |
C6 | C11 | C10 | H10 | 179.9° | 179.7° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.2° | 0.1° |
C7 | C8 | C9 | H9 | 179.8° | 180.0° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.2° | 0.4° |
C9 | C8 | C7 | H7 | 180.0° | 180.0° |
C8 | C9 | C10 | H10 | 179.8° | 179.9° |
C9 | C10 | C11 | H10 | 180.0° | 179.7° |
C10 | C9 | C8 | H8 | 179.7° | 180.0° |
C9 | C10 | C11 | H11 | 179.9° | 179.8° |
C11 | C10 | C9 | H9 | 179.8° | 179.7° |
S13 | C14 | N15 | C16 | 2.1° | 178.1° |
S13 | C14 | N15 | HN15 | 177.9° | 2.0° |
C14 | N15 | C16 | HN15 | 180.0° | 179.9° |
C14 | N15 | C16 | C17 | 178.2° | 149.3° |
C14 | N15 | C16 | C21 | 2.2° | 31.0° |
N15 | C16 | C17 | C21 | 179.6° | 179.7° |
N15 | C16 | C17 | C18 | 180.0° | 180.0° |
N15 | C16 | C21 | C20 | 179.8° | 179.7° |
N15 | C16 | C17 | H17 | 0.1° | 0.0° |
N15 | C16 | C21 | H21 | 0.2° | 0.1° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C17 | C16 | C21 | C20 | 0.2° | 0.6° |
C17 | C16 | N15 | HN15 | 1.8° | 30.8° |
C16 | C17 | C18 | H18 | 179.7° | 180.0° |
C17 | C16 | C21 | H21 | 179.8° | 179.6° |
C21 | C16 | C17 | C18 | 0.3° | 0.3° |
C16 | C21 | C20 | C19 | 0.0° | 0.6° |
C16 | C21 | C20 | H21 | 180.0° | 179.8° |
C21 | C16 | N15 | HN15 | 177.8° | 148.9° |
C21 | C16 | C17 | H17 | 179.7° | 179.7° |
C16 | C21 | C20 | H20 | 180.0° | 179.7° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.0° | 0.0° |
C17 | C18 | C19 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.1° | 0.3° |
C19 | C18 | C17 | H17 | 179.7° | 180.0° |
C18 | C19 | C20 | H20 | 179.9° | 180.0° |
C19 | C20 | C21 | H20 | 180.0° | 179.7° |
C20 | C19 | C18 | H18 | 180.0° | 180.0° |
C19 | C20 | C21 | H21 | 180.0° | 179.6° |
C21 | C20 | C19 | H19 | 179.9° | 179.7° |
H7 | C7 | C8 | H8 | 0.0° | 0.1° |
H8 | C8 | C9 | H9 | 0.2° | 0.1° |
H9 | C9 | C10 | H10 | 0.2° | 0.0° |
H10 | C10 | C11 | H11 | 0.1° | 0.1° |
H17 | C17 | C18 | H18 | 0.2° | 0.0° |
H18 | C18 | C19 | H19 | 0.0° | 0.0° |
H19 | C19 | C20 | H20 | 0.1° | 0.0° |
H20 | C20 | C21 | H21 | 0.0° | 0.1° |