IZX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C1 | doub | 1.42Å | 1.39Å | Aromatic |
C1 | C7 | sing | 1.45Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
C4 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
C2 | S9 | sing | 1.76Å | 1.60Å | Aromatic |
O13 | C3 | sing | 1.36Å | 1.37Å | |
C5 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C8 | doub | 1.32Å | 1.39Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C10 | sing | 1.51Å | 1.47Å | |
C8 | S9 | sing | 1.75Å | 1.61Å | Aromatic |
N11 | C10 | sing | 1.47Å | 1.30Å | |
C10 | N12 | sing | 1.47Å | 1.38Å | |
N11 | HN1C | sing | 1.01Å | 1.00Å | |
N12 | HN12 | sing | 1.01Å | 1.00Å | |
N12 | HN1A | sing | 1.01Å | 1.00Å | |
C14 | O13 | sing | 1.43Å | 1.43Å | |
C21 | C14 | sing | 1.51Å | 1.52Å | |
C15 | C14 | sing | 1.51Å | 1.52Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C19 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
O22 | C21 | sing | 1.34Å | 1.23Å | Aromatic |
N24 | C21 | doub | 1.31Å | 1.33Å | Aromatic |
N23 | O22 | sing | 1.21Å | 1.24Å | Aromatic |
N23 | C25 | doub | 1.31Å | 1.35Å | Aromatic |
C25 | N24 | sing | 1.35Å | 1.32Å | Aromatic |
C26 | C25 | sing | 1.48Å | 1.48Å | Aromatic |
C28 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
C29 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C30 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C31 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C31 | H31 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
N11 | HN1D | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C1 | C7 | 127.2° | 129.3° |
C3 | C1 | C2 | 120.5° | 118.8° |
C1 | C3 | O13 | 117.4° | 119.9° |
C1 | C3 | C5 | 118.1° | 120.3° |
C7 | C1 | C2 | 112.3° | 111.8° |
C1 | C7 | C8 | 111.1° | 114.9° |
C1 | C7 | H7 | 124.4° | 122.5° |
C1 | C2 | C4 | 121.8° | 119.8° |
C1 | C2 | S9 | 109.4° | 109.7° |
C4 | C2 | S9 | 128.8° | 130.5° |
C2 | C4 | C6 | 118.5° | 120.5° |
C2 | C4 | H4 | 120.7° | 119.8° |
C2 | S9 | C8 | 97.8° | 92.2° |
O13 | C3 | C5 | 124.5° | 119.8° |
C3 | O13 | C14 | 130.4° | 117.0° |
C3 | C5 | C6 | 121.0° | 120.4° |
C3 | C5 | H5 | 119.5° | 119.8° |
C6 | C4 | H4 | 120.8° | 119.7° |
C4 | C6 | C5 | 120.1° | 120.2° |
C4 | C6 | H6 | 119.9° | 119.9° |
C6 | C5 | H5 | 119.5° | 119.8° |
C5 | C6 | H6 | 120.0° | 119.9° |
C8 | C7 | H7 | 124.4° | 122.6° |
C7 | C8 | C10 | 126.4° | 124.3° |
C7 | C8 | S9 | 109.4° | 111.4° |
C10 | C8 | S9 | 124.2° | 124.3° |
C8 | C10 | N11 | 121.9° | 109.5° |
C8 | C10 | N12 | 118.4° | 109.5° |
C8 | C10 | H10 | 82.2° | 109.5° |
N11 | C10 | N12 | 119.7° | 109.4° |
C10 | N11 | HN1C | 109.5° | 111.0° |
N11 | C10 | H10 | 39.8° | 109.5° |
C10 | N11 | HN1D | 109.4° | 111.0° |
C10 | N12 | HN12 | 109.5° | 111.0° |
C10 | N12 | HN1A | 109.5° | 111.0° |
N12 | C10 | H10 | 159.1° | 109.4° |
HN1C | N11 | HN1D | 109.4° | 111.0° |
HN12 | N12 | HN1A | 109.5° | 111.0° |
O13 | C14 | C21 | 106.2° | 109.5° |
O13 | C14 | C15 | 109.3° | 109.5° |
O13 | C14 | H14 | 114.1° | 109.5° |
C21 | C14 | C15 | 115.7° | 109.5° |
C21 | C14 | H14 | 107.4° | 109.4° |
C14 | C21 | O22 | 129.5° | 126.4° |
C14 | C21 | N24 | 118.9° | 126.5° |
C15 | C14 | H14 | 104.3° | 109.4° |
C14 | C15 | C16 | 121.0° | 119.9° |
C14 | C15 | C17 | 118.9° | 120.1° |
C16 | C15 | C17 | 120.1° | 120.0° |
C15 | C16 | C18 | 119.8° | 120.0° |
C15 | C16 | H16 | 120.1° | 120.0° |
C15 | C17 | C19 | 120.2° | 120.0° |
C15 | C17 | H17 | 119.9° | 120.0° |
C18 | C16 | H16 | 120.1° | 120.0° |
C16 | C18 | C20 | 119.7° | 120.0° |
C16 | C18 | H18 | 120.2° | 120.0° |
C19 | C17 | H17 | 119.9° | 120.0° |
C17 | C19 | C20 | 119.6° | 120.0° |
C17 | C19 | H19 | 120.2° | 120.0° |
C20 | C18 | H18 | 120.2° | 120.0° |
C18 | C20 | C19 | 120.6° | 120.0° |
C18 | C20 | H20 | 119.7° | 120.0° |
C20 | C19 | H19 | 120.2° | 120.0° |
C19 | C20 | H20 | 119.7° | 120.0° |
O22 | C21 | N24 | 111.5° | 107.1° |
C21 | O22 | N23 | 109.9° | 110.0° |
C21 | N24 | C25 | 103.5° | 105.6° |
O22 | N23 | C25 | 108.2° | 110.1° |
N23 | C25 | N24 | 106.8° | 107.2° |
N23 | C25 | C26 | 129.5° | 126.4° |
N24 | C25 | C26 | 123.6° | 126.4° |
C25 | C26 | C28 | 120.0° | 120.1° |
C25 | C26 | C27 | 120.4° | 120.1° |
C28 | C26 | C27 | 119.6° | 119.7° |
C26 | C28 | C30 | 119.5° | 119.9° |
C26 | C28 | H28 | 120.2° | 120.1° |
C26 | C27 | C29 | 120.7° | 119.9° |
C26 | C27 | H27 | 119.7° | 120.1° |
C29 | C27 | H27 | 119.7° | 120.1° |
C27 | C29 | C31 | 119.4° | 120.1° |
C27 | C29 | H29 | 120.3° | 119.9° |
C30 | C28 | H28 | 120.2° | 120.0° |
C28 | C30 | C31 | 120.8° | 120.1° |
C28 | C30 | H30 | 119.6° | 120.0° |
C31 | C29 | H29 | 120.3° | 119.9° |
C29 | C31 | C30 | 119.9° | 120.2° |
C29 | C31 | H31 | 120.0° | 119.9° |
C31 | C30 | H30 | 119.6° | 119.9° |
C30 | C31 | H31 | 120.1° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C1 | C7 | C2 | 179.8° | 179.7° |
C3 | C1 | C2 | C4 | 0.1° | 0.3° |
C3 | C1 | C2 | S9 | 179.9° | 179.7° |
C1 | C3 | O13 | C5 | 180.0° | 180.0° |
C1 | C3 | C5 | C6 | 0.3° | 0.1° |
C1 | C3 | C5 | H5 | 179.7° | 180.0° |
C3 | C1 | C7 | C8 | 179.8° | 179.7° |
C3 | C1 | C7 | H7 | 0.2° | 0.3° |
C1 | C3 | O13 | C14 | 173.5° | 174.5° |
C7 | C1 | C2 | C4 | 179.9° | 179.9° |
C7 | C1 | C2 | S9 | 0.3° | 0.0° |
C7 | C1 | C3 | O13 | 0.0° | 0.1° |
C7 | C1 | C3 | C5 | 180.0° | 180.0° |
C1 | C7 | C8 | H7 | 180.0° | 180.0° |
C1 | C7 | C8 | C10 | 179.8° | 180.0° |
C1 | C7 | C8 | S9 | 0.2° | 0.0° |
C1 | C2 | C4 | S9 | 179.7° | 180.0° |
C2 | C1 | C3 | O13 | 179.8° | 179.7° |
C2 | C1 | C3 | C5 | 0.2° | 0.3° |
C1 | C2 | C4 | C6 | 0.1° | 0.0° |
C1 | C2 | C4 | H4 | 179.9° | 180.0° |
C2 | C1 | C7 | C8 | 0.1° | 0.0° |
C2 | C1 | C7 | H7 | 179.9° | 180.0° |
C1 | C2 | S9 | C8 | 0.3° | 0.0° |
C2 | C4 | C6 | H4 | 180.0° | 180.0° |
C2 | C4 | C6 | C5 | 0.2° | 0.2° |
C2 | C4 | C6 | H6 | 179.8° | 179.9° |
C4 | C2 | S9 | C8 | 179.9° | 180.0° |
S9 | C2 | C4 | C6 | 179.8° | 179.9° |
S9 | C2 | C4 | H4 | 0.2° | 0.0° |
C2 | S9 | C8 | C7 | 0.3° | 0.0° |
C2 | S9 | C8 | C10 | 179.9° | 180.0° |
O13 | C3 | C5 | C6 | 179.7° | 179.9° |
O13 | C3 | C5 | H5 | 0.3° | 0.0° |
C3 | O13 | C14 | C21 | 126.6° | 155.4° |
C3 | O13 | C14 | C15 | 107.9° | 84.5° |
C3 | O13 | C14 | H14 | 8.4° | 35.5° |
C3 | C5 | C6 | C4 | 0.3° | 0.1° |
C3 | C5 | C6 | H5 | 180.0° | 179.9° |
C3 | C5 | C6 | H6 | 179.7° | 180.0° |
C5 | C3 | O13 | C14 | 6.5° | 5.5° |
C4 | C6 | C5 | H6 | 180.0° | 179.9° |
C4 | C6 | C5 | H5 | 179.7° | 179.8° |
H4 | C4 | C6 | C5 | 179.8° | 179.8° |
H4 | C4 | C6 | H6 | 0.2° | 0.1° |
H5 | C5 | C6 | H6 | 0.3° | 0.1° |
C7 | C8 | C10 | S9 | 179.5° | 179.9° |
C7 | C8 | C10 | N11 | 7.0° | 30.0° |
C7 | C8 | C10 | N12 | 173.1° | 150.0° |
C7 | C8 | C10 | H10 | 3.6° | 90.0° |
H7 | C7 | C8 | C10 | 0.2° | 0.0° |
H7 | C7 | C8 | S9 | 179.8° | 180.0° |
C8 | C10 | N11 | N12 | 179.9° | 120.0° |
C8 | C10 | N11 | H10 | 5.3° | 120.1° |
C8 | C10 | N12 | H10 | 170.8° | 120.0° |
C8 | C10 | N11 | HN1C | 180.0° | 56.0° |
C8 | C10 | N12 | HN12 | 180.0° | 176.1° |
C8 | C10 | N12 | HN1A | 60.0° | 60.0° |
C8 | C10 | N11 | HN1D | 60.0° | 180.0° |
S9 | C8 | C10 | N11 | 172.5° | 150.0° |
S9 | C8 | C10 | N12 | 7.4° | 30.0° |
S9 | C8 | C10 | H10 | 175.9° | 90.0° |
N11 | C10 | N12 | H10 | 9.3° | 120.0° |
C10 | N11 | HN1C | HN1D | 120.0° | 124.0° |
N11 | C10 | N12 | HN12 | 0.1° | 63.9° |
N11 | C10 | N12 | HN1A | 120.1° | 60.0° |
N12 | C10 | N11 | HN1C | 0.1° | 64.0° |
C10 | N12 | HN12 | HN1A | 120.0° | 123.9° |
N12 | C10 | N11 | HN1D | 119.9° | 60.0° |
HN1C | N11 | C10 | H10 | 174.7° | 176.1° |
HN12 | N12 | C10 | H10 | 9.2° | 56.0° |
HN1A | N12 | C10 | H10 | 110.8° | 180.0° |
O13 | C14 | C21 | C15 | 121.5° | 120.1° |
O13 | C14 | C21 | H14 | 122.5° | 120.0° |
O13 | C14 | C15 | H14 | 122.4° | 120.0° |
O13 | C14 | C15 | C16 | 132.9° | 34.7° |
O13 | C14 | C15 | C17 | 44.2° | 145.0° |
O13 | C14 | C21 | O22 | 98.9° | 45.1° |
O13 | C14 | C21 | N24 | 79.1° | 135.3° |
C21 | C14 | C15 | H14 | 117.8° | 119.9° |
C21 | C14 | C15 | C16 | 107.3° | 85.3° |
C21 | C14 | C15 | C17 | 75.6° | 95.0° |
C14 | C21 | O22 | N24 | 178.1° | 179.7° |
C14 | C21 | O22 | N23 | 179.2° | 180.0° |
C14 | C21 | N24 | C25 | 179.2° | 179.9° |
C14 | C15 | C16 | C17 | 177.1° | 179.7° |
C14 | C15 | C16 | C18 | 178.6° | 180.0° |
C14 | C15 | C16 | H16 | 1.4° | 0.0° |
C14 | C15 | C17 | C19 | 178.7° | 180.0° |
C14 | C15 | C17 | H17 | 1.3° | 0.0° |
C15 | C14 | C21 | O22 | 22.5° | 75.0° |
C15 | C14 | C21 | N24 | 159.5° | 104.6° |
H14 | C14 | C15 | C16 | 10.5° | 154.8° |
H14 | C14 | C15 | C17 | 166.6° | 25.0° |
H14 | C14 | C21 | O22 | 138.5° | 165.1° |
H14 | C14 | C21 | N24 | 43.5° | 15.3° |
C15 | C16 | C18 | H16 | 180.0° | 180.0° |
C16 | C15 | C17 | C19 | 1.6° | 0.3° |
C16 | C15 | C17 | H17 | 178.4° | 179.7° |
C15 | C16 | C18 | C20 | 0.8° | 0.0° |
C15 | C16 | C18 | H18 | 179.2° | 180.0° |
C17 | C15 | C16 | C18 | 1.4° | 0.3° |
C17 | C15 | C16 | H16 | 178.6° | 179.7° |
C15 | C17 | C19 | H17 | 180.0° | 180.0° |
C15 | C17 | C19 | C20 | 1.0° | 0.0° |
C15 | C17 | C19 | H19 | 179.0° | 180.0° |
C16 | C18 | C20 | H18 | 180.0° | 180.0° |
C16 | C18 | C20 | C19 | 0.2° | 0.3° |
C16 | C18 | C20 | H20 | 179.8° | 180.0° |
H16 | C16 | C18 | C20 | 179.2° | 180.0° |
H16 | C16 | C18 | H18 | 0.8° | 0.0° |
C17 | C19 | C20 | C18 | 0.3° | 0.3° |
C17 | C19 | C20 | H19 | 180.0° | 180.0° |
C17 | C19 | C20 | H20 | 179.7° | 179.9° |
H17 | C17 | C19 | C20 | 179.0° | 179.9° |
H17 | C17 | C19 | H19 | 1.0° | 0.0° |
C18 | C20 | C19 | H20 | 180.0° | 179.7° |
C18 | C20 | C19 | H19 | 179.7° | 179.7° |
H18 | C18 | C20 | C19 | 179.8° | 179.7° |
H18 | C18 | C20 | H20 | 0.2° | 0.0° |
H19 | C19 | C20 | H20 | 0.3° | 0.0° |
C21 | O22 | N23 | C25 | 0.8° | 0.0° |
O22 | C21 | N24 | C25 | 0.9° | 0.5° |
N24 | C21 | O22 | N23 | 1.0° | 0.3° |
C21 | N24 | C25 | N23 | 0.4° | 0.5° |
C21 | N24 | C25 | C26 | 179.4° | 179.8° |
O22 | N23 | C25 | N24 | 0.2° | 0.3° |
O22 | N23 | C25 | C26 | 180.0° | 180.0° |
N23 | C25 | N24 | C26 | 179.8° | 179.7° |
N23 | C25 | C26 | C28 | 13.5° | 179.7° |
N23 | C25 | C26 | C27 | 167.1° | 0.0° |
N24 | C25 | C26 | C28 | 166.2° | 0.0° |
N24 | C25 | C26 | C27 | 13.1° | 179.6° |
C25 | C26 | C28 | C27 | 179.4° | 179.6° |
C25 | C26 | C27 | C29 | 179.5° | 180.0° |
C25 | C26 | C27 | H27 | 0.5° | 0.1° |
C25 | C26 | C28 | C30 | 179.6° | 180.0° |
C25 | C26 | C28 | H28 | 0.4° | 0.1° |
C28 | C26 | C27 | C29 | 0.1° | 0.3° |
C28 | C26 | C27 | H27 | 179.8° | 179.8° |
C26 | C28 | C30 | H28 | 180.0° | 179.9° |
C26 | C28 | C30 | C31 | 0.3° | 0.1° |
C26 | C28 | C30 | H30 | 179.7° | 180.0° |
C26 | C27 | C29 | H27 | 180.0° | 179.9° |
C27 | C26 | C28 | C30 | 0.2° | 0.4° |
C27 | C26 | C28 | H28 | 179.8° | 179.8° |
C26 | C27 | C29 | C31 | 0.1° | 0.0° |
C26 | C27 | C29 | H29 | 180.0° | 179.9° |
C27 | C29 | C31 | H29 | 180.0° | 179.9° |
C27 | C29 | C31 | C30 | 0.1° | 0.2° |
C27 | C29 | C31 | H31 | 179.9° | 180.0° |
H27 | C27 | C29 | C31 | 179.9° | 179.9° |
H27 | C27 | C29 | H29 | 0.1° | 0.0° |
C28 | C30 | C31 | C29 | 0.2° | 0.2° |
C28 | C30 | C31 | H30 | 180.0° | 179.9° |
C28 | C30 | C31 | H31 | 179.8° | 179.9° |
H28 | C28 | C30 | C31 | 179.7° | 180.0° |
H28 | C28 | C30 | H30 | 0.3° | 0.1° |
C29 | C31 | C30 | H31 | 180.0° | 179.8° |
C29 | C31 | C30 | H30 | 179.8° | 179.7° |
H29 | C29 | C31 | C30 | 179.9° | 179.9° |
H29 | C29 | C31 | H31 | 0.1° | 0.1° |
H30 | C30 | C31 | H31 | 0.2° | 0.0° |
H10 | C10 | N11 | HN1D | 65.3° | 59.9° |