AI8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N8 | C18 | sing | 1.38Å | 1.45Å | |
S4 | C18 | sing | 1.72Å | 1.66Å | Aromatic |
S4 | N7 | sing | 1.70Å | 1.55Å | Aromatic |
C18 | N6 | doub | 1.31Å | 1.35Å | Aromatic |
N7 | C14 | doub | 1.31Å | 1.32Å | Aromatic |
N6 | C14 | sing | 1.32Å | 1.37Å | Aromatic |
O3 | C6 | doub | 1.21Å | 1.21Å | |
C14 | C12 | sing | 1.48Å | 1.49Å | |
C6 | C5 | sing | 1.51Å | 1.52Å | |
C12 | N4 | doub | 1.30Å | 1.24Å | |
C12 | C11 | sing | 1.48Å | 1.54Å | |
O4 | C10 | doub | 1.22Å | 1.25Å | |
N3 | C11 | sing | 1.35Å | 1.45Å | |
N3 | C5 | sing | 1.47Å | 1.46Å | |
O7 | N4 | sing | 1.42Å | 1.30Å | |
O7 | C21 | sing | 1.43Å | 1.37Å | |
C11 | O6 | doub | 1.22Å | 1.17Å | |
C10 | O5 | sing | 1.35Å | 1.27Å | |
C10 | C7 | sing | 1.42Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.62Å | |
N2 | C7 | sing | 1.40Å | 1.47Å | |
N2 | C4 | sing | 1.47Å | 1.60Å | |
C7 | C9 | doub | 1.33Å | 1.46Å | |
C24 | C21 | sing | 1.53Å | 1.47Å | |
C9 | S2 | sing | 1.76Å | 1.80Å | |
C9 | C8 | sing | 1.50Å | 1.55Å | |
S2 | C13 | sing | 1.76Å | 1.82Å | |
C8 | S1 | sing | 1.82Å | 1.75Å | |
C4 | S1 | sing | 1.82Å | 1.48Å | |
C13 | N5 | doub | 1.30Å | 1.37Å | Aromatic |
C13 | S3 | sing | 1.76Å | 1.73Å | Aromatic |
N5 | C15 | sing | 1.33Å | 1.38Å | Aromatic |
C19 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
C19 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
S3 | C16 | sing | 1.76Å | 1.71Å | Aromatic |
C22 | N9 | sing | 1.32Å | 1.36Å | Aromatic |
C15 | C17 | sing | 1.48Å | 1.55Å | |
C15 | C16 | doub | 1.35Å | 1.43Å | Aromatic |
C17 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
N9 | C25 | sing | 1.46Å | 1.44Å | |
N9 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
C20 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C8 | H28 | sing | 1.09Å | 1.10Å | |
N8 | H1N8 | sing | 0.97Å | 1.00Å | |
N8 | H2N8 | sing | 0.97Å | 1.00Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H121 | sing | 1.09Å | 1.10Å | |
C21 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H124 | sing | 1.09Å | 1.10Å | |
C24 | H224 | sing | 1.09Å | 1.10Å | |
C24 | H324 | sing | 1.09Å | 1.10Å | |
C25 | H125 | sing | 1.09Å | 1.10Å | |
C25 | H225 | sing | 1.09Å | 1.10Å | |
C25 | H325 | sing | 1.09Å | 1.10Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N8 | C18 | S4 | 126.3° | 127.4° |
N8 | C18 | N6 | 129.2° | 127.4° |
C18 | N8 | H1N8 | 109.5° | 120.0° |
C18 | N8 | H2N8 | 109.5° | 120.0° |
C18 | S4 | N7 | 100.5° | 94.7° |
S4 | C18 | N6 | 104.4° | 105.3° |
S4 | N7 | C14 | 106.6° | 105.8° |
C18 | N6 | C14 | 112.2° | 116.8° |
N7 | C14 | N6 | 116.3° | 117.5° |
N7 | C14 | C12 | 118.9° | 121.3° |
N6 | C14 | C12 | 124.6° | 121.3° |
O3 | C6 | C5 | 120.0° | 120.0° |
O3 | C6 | H6 | 120.0° | 120.0° |
C14 | C12 | N4 | 122.3° | 120.0° |
C14 | C12 | C11 | 112.3° | 120.0° |
C6 | C5 | N3 | 107.8° | 109.5° |
C6 | C5 | C4 | 114.7° | 109.5° |
C6 | C5 | H5 | 106.6° | 109.5° |
C5 | C6 | H6 | 120.0° | 120.0° |
N4 | C12 | C11 | 125.4° | 120.0° |
C12 | N4 | O7 | 123.9° | 120.0° |
C12 | C11 | N3 | 124.3° | 120.0° |
C12 | C11 | O6 | 116.1° | 120.0° |
O4 | C10 | O5 | 140.1° | 120.0° |
O4 | C10 | C7 | 110.2° | 120.0° |
C11 | N3 | C5 | 119.3° | 120.0° |
N3 | C11 | O6 | 119.6° | 120.0° |
C11 | N3 | HN3 | 120.4° | 120.0° |
N3 | C5 | C4 | 114.1° | 109.4° |
C5 | N3 | HN3 | 120.4° | 120.0° |
N3 | C5 | H5 | 107.4° | 109.5° |
N4 | O7 | C21 | 121.1° | 114.0° |
O7 | C21 | C24 | 115.6° | 109.5° |
O7 | C21 | H121 | 107.9° | 109.5° |
O7 | C21 | H221 | 107.9° | 109.5° |
O5 | C10 | C7 | 109.7° | 120.0° |
C10 | O5 | HO5 | 109.5° | 114.0° |
C10 | C7 | N2 | 121.1° | 116.6° |
C10 | C7 | C9 | 120.0° | 116.6° |
C5 | C4 | N2 | 107.5° | 109.9° |
C5 | C4 | S1 | 110.1° | 109.9° |
C5 | C4 | H4 | 107.1° | 109.9° |
C4 | C5 | H5 | 105.6° | 109.5° |
C7 | N2 | C4 | 119.8° | 120.8° |
N2 | C7 | C9 | 119.0° | 126.8° |
C7 | N2 | HN2 | 106.9° | 119.6° |
N2 | C4 | S1 | 115.5° | 107.3° |
C4 | N2 | HN2 | 106.8° | 119.6° |
N2 | C4 | H4 | 107.4° | 109.9° |
C7 | C9 | S2 | 129.0° | 117.2° |
C7 | C9 | C8 | 121.1° | 125.5° |
C24 | C21 | H121 | 107.9° | 109.5° |
C24 | C21 | H221 | 107.9° | 109.5° |
C21 | C24 | H124 | 109.5° | 109.5° |
C21 | C24 | H224 | 109.4° | 109.5° |
C21 | C24 | H324 | 109.5° | 109.5° |
S2 | C9 | C8 | 110.0° | 117.3° |
C9 | S2 | C13 | 101.4° | 100.0° |
C9 | C8 | S1 | 105.3° | 109.5° |
C9 | C8 | H18 | 110.5° | 109.5° |
C9 | C8 | H28 | 110.5° | 109.4° |
S2 | C13 | N5 | 129.7° | 125.3° |
S2 | C13 | S3 | 121.5° | 125.3° |
C8 | S1 | C4 | 110.3° | 101.4° |
S1 | C8 | H18 | 110.5° | 109.5° |
S1 | C8 | H28 | 110.5° | 109.5° |
S1 | C4 | H4 | 108.9° | 109.9° |
N5 | C13 | S3 | 108.7° | 109.4° |
C13 | N5 | C15 | 114.8° | 117.1° |
C13 | S3 | C16 | 95.3° | 90.0° |
N5 | C15 | C17 | 122.4° | 122.3° |
N5 | C15 | C16 | 114.3° | 115.3° |
C22 | C19 | C17 | 120.1° | 119.1° |
C19 | C22 | N9 | 119.8° | 120.9° |
C22 | C19 | H19 | 119.9° | 120.5° |
C19 | C22 | H22 | 120.1° | 119.6° |
C19 | C17 | C15 | 117.0° | 121.0° |
C19 | C17 | C20 | 119.3° | 118.1° |
C17 | C19 | H19 | 119.9° | 120.4° |
S3 | C16 | C15 | 106.8° | 108.3° |
S3 | C16 | H16 | 126.5° | 125.9° |
C22 | N9 | C25 | 119.1° | 119.0° |
C22 | N9 | C23 | 121.1° | 122.0° |
N9 | C22 | H22 | 120.1° | 119.5° |
C17 | C15 | C16 | 123.0° | 122.4° |
C15 | C17 | C20 | 123.5° | 120.9° |
C15 | C16 | H16 | 126.6° | 125.9° |
C17 | C20 | C23 | 117.4° | 119.0° |
C17 | C20 | H20 | 121.3° | 120.6° |
C25 | N9 | C23 | 119.8° | 119.0° |
N9 | C25 | H125 | 109.5° | 109.5° |
N9 | C25 | H225 | 109.5° | 109.5° |
N9 | C25 | H325 | 109.5° | 109.5° |
N9 | C23 | C20 | 122.2° | 120.9° |
N9 | C23 | H23 | 118.9° | 119.6° |
C23 | C20 | H20 | 121.3° | 120.5° |
C20 | C23 | H23 | 118.9° | 119.5° |
H18 | C8 | H28 | 109.4° | 109.4° |
H1N8 | N8 | H2N8 | 109.5° | 120.0° |
H121 | C21 | H221 | 109.5° | 109.5° |
H124 | C24 | H224 | 109.5° | 109.5° |
H124 | C24 | H324 | 109.5° | 109.4° |
H224 | C24 | H324 | 109.5° | 109.5° |
H125 | C25 | H225 | 109.4° | 109.5° |
H125 | C25 | H325 | 109.5° | 109.5° |
H225 | C25 | H325 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N8 | C18 | S4 | N6 | 180.0° | 180.0° |
N8 | C18 | S4 | N7 | 180.0° | 180.0° |
N8 | C18 | N6 | C14 | 179.7° | 180.0° |
C18 | N8 | H1N8 | H2N8 | 120.0° | 180.0° |
C18 | S4 | N7 | C14 | 0.3° | 0.0° |
S4 | C18 | N6 | C14 | 0.3° | 0.0° |
S4 | C18 | N8 | H1N8 | 0.0° | 0.0° |
S4 | C18 | N8 | H2N8 | 120.0° | 180.0° |
N7 | S4 | C18 | N6 | 0.0° | 0.0° |
S4 | N7 | C14 | N6 | 0.5° | 0.0° |
S4 | N7 | C14 | C12 | 175.0° | 180.0° |
C18 | N6 | C14 | N7 | 0.6° | 0.0° |
C18 | N6 | C14 | C12 | 174.7° | 180.0° |
N6 | C18 | N8 | H1N8 | 180.0° | 180.0° |
N6 | C18 | N8 | H2N8 | 60.0° | 0.0° |
N7 | C14 | N6 | C12 | 175.3° | 180.0° |
N7 | C14 | C12 | N4 | 3.7° | 174.0° |
N7 | C14 | C12 | C11 | 177.9° | 6.0° |
N6 | C14 | C12 | N4 | 171.4° | 6.0° |
N6 | C14 | C12 | C11 | 6.9° | 174.0° |
O3 | C6 | C5 | H6 | 180.0° | 180.0° |
O3 | C6 | C5 | N3 | 25.2° | 0.0° |
O3 | C6 | C5 | C4 | 103.1° | 119.9° |
O3 | C6 | C5 | H5 | 140.3° | 120.0° |
C14 | C12 | N4 | C11 | 178.2° | 180.0° |
C14 | C12 | C11 | N3 | 107.2° | 6.2° |
C14 | C12 | N4 | O7 | 113.3° | 174.9° |
C14 | C12 | C11 | O6 | 75.3° | 174.0° |
C6 | C5 | N3 | C11 | 109.9° | 85.1° |
C6 | C5 | N3 | C4 | 128.7° | 120.0° |
C6 | C5 | N3 | H5 | 114.6° | 120.0° |
C6 | C5 | C4 | H5 | 117.1° | 120.0° |
C6 | C5 | C4 | N2 | 31.3° | 60.0° |
C6 | C5 | C4 | S1 | 157.8° | 57.8° |
C6 | C5 | N3 | HN3 | 70.1° | 95.0° |
C6 | C5 | C4 | H4 | 83.9° | 178.9° |
N4 | C12 | C11 | N3 | 74.4° | 173.9° |
C12 | N4 | O7 | C21 | 150.5° | 180.0° |
N4 | C12 | C11 | O6 | 103.0° | 6.0° |
C12 | C11 | N3 | O6 | 177.3° | 179.9° |
C12 | C11 | N3 | C5 | 179.0° | 174.8° |
C11 | C12 | N4 | O7 | 68.6° | 5.1° |
C12 | C11 | N3 | HN3 | 1.0° | 5.1° |
O4 | C10 | O5 | C7 | 180.0° | 180.0° |
O4 | C10 | C7 | N2 | 154.5° | 173.6° |
O4 | C10 | C7 | C9 | 24.2° | 6.3° |
O4 | C10 | O5 | HO5 | 0.0° | 5.0° |
C11 | N3 | C5 | HN3 | 180.0° | 179.9° |
C11 | N3 | C5 | C4 | 121.4° | 155.0° |
C11 | N3 | C5 | H5 | 4.7° | 34.9° |
C5 | N3 | C11 | O6 | 1.6° | 5.3° |
N3 | C5 | C4 | H5 | 117.8° | 120.0° |
N3 | C5 | C4 | N2 | 93.9° | 180.0° |
N3 | C5 | C4 | S1 | 32.7° | 62.2° |
N3 | C5 | C4 | H4 | 151.0° | 58.9° |
N3 | C5 | C6 | H6 | 154.8° | 180.0° |
N4 | O7 | C21 | C24 | 177.9° | 180.0° |
N4 | O7 | C21 | H121 | 57.0° | 60.0° |
N4 | O7 | C21 | H221 | 61.2° | 60.0° |
O7 | C21 | C24 | H121 | 120.9° | 120.0° |
O7 | C21 | C24 | H221 | 120.9° | 120.0° |
O7 | C21 | H121 | H221 | 117.2° | 120.0° |
O7 | C21 | C24 | H124 | 180.0° | 60.0° |
O7 | C21 | C24 | H224 | 60.0° | 60.0° |
O7 | C21 | C24 | H324 | 60.0° | 180.0° |
O6 | C11 | N3 | HN3 | 178.3° | 174.8° |
O5 | C10 | C7 | N2 | 25.5° | 6.4° |
O5 | C10 | C7 | C9 | 155.8° | 173.7° |
C10 | C7 | N2 | C9 | 178.7° | 179.9° |
C10 | C7 | N2 | C4 | 154.9° | 164.9° |
C10 | C7 | C9 | S2 | 0.9° | 1.3° |
C10 | C7 | C9 | C8 | 179.9° | 178.7° |
C10 | C7 | N2 | HN2 | 33.4° | 15.1° |
C7 | C10 | O5 | HO5 | 180.0° | 175.1° |
C5 | C4 | N2 | C7 | 125.3° | 164.6° |
C5 | C4 | N2 | S1 | 123.3° | 119.5° |
C5 | C4 | N2 | H4 | 115.0° | 121.1° |
C5 | C4 | S1 | C8 | 82.1° | 176.2° |
C5 | C4 | S1 | H4 | 117.2° | 121.1° |
C5 | C4 | N2 | HN2 | 113.2° | 15.5° |
C4 | C5 | N3 | HN3 | 58.6° | 25.0° |
C4 | C5 | C6 | H6 | 76.9° | 60.0° |
C7 | N2 | C4 | HN2 | 121.5° | 180.0° |
N2 | C7 | C9 | S2 | 179.6° | 178.6° |
N2 | C7 | C9 | C8 | 1.4° | 1.4° |
C7 | N2 | C4 | S1 | 2.0° | 45.1° |
C7 | N2 | C4 | H4 | 119.7° | 74.4° |
C4 | N2 | C7 | C9 | 26.5° | 15.2° |
N2 | C4 | S1 | C8 | 39.8° | 56.8° |
N2 | C4 | S1 | H4 | 120.9° | 119.5° |
N2 | C4 | C5 | H5 | 148.4° | 60.0° |
C7 | C9 | S2 | C8 | 179.1° | 180.0° |
C7 | C9 | S2 | C13 | 62.0° | 112.9° |
C7 | C9 | C8 | S1 | 38.7° | 21.7° |
C9 | C7 | N2 | HN2 | 147.9° | 164.8° |
C7 | C9 | C8 | H18 | 80.6° | 98.3° |
C7 | C9 | C8 | H28 | 158.1° | 141.8° |
C24 | C21 | H121 | H221 | 117.2° | 120.0° |
C21 | C24 | H124 | H224 | 120.0° | 120.0° |
C21 | C24 | H124 | H324 | 120.0° | 120.1° |
C21 | C24 | H224 | H324 | 120.0° | 120.1° |
S2 | C9 | C8 | S1 | 140.5° | 158.3° |
C9 | S2 | C13 | N5 | 159.8° | 175.5° |
C9 | S2 | C13 | S3 | 15.5° | 4.4° |
S2 | C9 | C8 | H18 | 100.2° | 81.7° |
S2 | C9 | C8 | H28 | 21.1° | 38.2° |
C8 | C9 | S2 | C13 | 117.1° | 67.1° |
C9 | C8 | S1 | H18 | 119.4° | 120.0° |
C9 | C8 | S1 | H28 | 119.4° | 120.0° |
C9 | C8 | S1 | C4 | 59.2° | 45.6° |
C9 | C8 | H18 | H28 | 122.0° | 119.9° |
S2 | C13 | N5 | S3 | 175.8° | 180.0° |
S2 | C13 | N5 | C15 | 177.6° | 180.0° |
S2 | C13 | S3 | C16 | 176.5° | 180.0° |
C8 | S1 | C4 | H4 | 160.7° | 62.7° |
S1 | C8 | H18 | H28 | 121.9° | 120.0° |
S1 | C4 | N2 | HN2 | 123.5° | 134.9° |
S1 | C4 | C5 | H5 | 85.1° | 177.8° |
C4 | S1 | C8 | H18 | 60.1° | 74.4° |
C4 | S1 | C8 | H28 | 178.6° | 165.7° |
N5 | C13 | S3 | C16 | 0.3° | 0.0° |
C13 | N5 | C15 | C17 | 177.0° | 180.0° |
C13 | N5 | C15 | C16 | 2.9° | 0.0° |
S3 | C13 | N5 | C15 | 1.8° | 0.0° |
C13 | S3 | C16 | C15 | 1.2° | 0.0° |
C13 | S3 | C16 | H16 | 178.8° | 180.0° |
N5 | C15 | C17 | C19 | 34.3° | 179.8° |
N5 | C15 | C16 | S3 | 2.5° | 0.0° |
N5 | C15 | C17 | C16 | 173.6° | 180.0° |
N5 | C15 | C17 | C20 | 150.8° | 0.1° |
N5 | C15 | C16 | H16 | 177.5° | 180.0° |
C22 | C19 | C17 | H19 | 180.0° | 180.0° |
C19 | C22 | N9 | H22 | 180.0° | 180.0° |
C22 | C19 | C17 | C15 | 177.2° | 180.0° |
C22 | C19 | C17 | C20 | 2.0° | 0.3° |
C19 | C22 | N9 | C25 | 179.3° | 180.0° |
C19 | C22 | N9 | C23 | 0.7° | 0.3° |
C17 | C19 | C22 | N9 | 1.0° | 0.0° |
C19 | C17 | C15 | C20 | 174.9° | 179.7° |
C19 | C17 | C15 | C16 | 139.3° | 0.2° |
C19 | C17 | C20 | C23 | 2.7° | 0.3° |
C19 | C17 | C20 | H20 | 177.3° | 180.0° |
C17 | C19 | C22 | H22 | 179.0° | 180.0° |
S3 | C16 | C15 | C17 | 176.6° | 180.0° |
S3 | C16 | C15 | H16 | 180.0° | 180.0° |
C22 | N9 | C25 | C23 | 178.6° | 179.7° |
C22 | N9 | C23 | C20 | 1.5° | 0.3° |
N9 | C22 | C19 | H19 | 179.0° | 180.0° |
C22 | N9 | C23 | H23 | 178.5° | 179.7° |
C22 | N9 | C25 | H125 | 180.0° | 89.7° |
C22 | N9 | C25 | H225 | 60.0° | 30.3° |
C22 | N9 | C25 | H325 | 60.0° | 150.2° |
C15 | C17 | C20 | C23 | 177.6° | 180.0° |
C17 | C15 | C16 | H16 | 3.4° | 0.0° |
C15 | C17 | C19 | H19 | 2.8° | 0.0° |
C15 | C17 | C20 | H20 | 2.5° | 0.3° |
C16 | C15 | C17 | C20 | 35.6° | 179.9° |
C17 | C20 | C23 | N9 | 2.5° | 0.0° |
C17 | C20 | C23 | H20 | 180.0° | 179.6° |
C20 | C17 | C19 | H19 | 178.0° | 179.7° |
C17 | C20 | C23 | H23 | 177.5° | 180.0° |
C25 | N9 | C23 | C20 | 179.9° | 179.9° |
C25 | N9 | C22 | H22 | 0.7° | 0.0° |
C25 | N9 | C23 | H23 | 0.1° | 0.1° |
N9 | C25 | H125 | H225 | 120.0° | 120.0° |
N9 | C25 | H125 | H325 | 120.0° | 120.1° |
N9 | C25 | H225 | H325 | 120.0° | 120.0° |
N9 | C23 | C20 | H23 | 180.0° | 180.0° |
N9 | C23 | C20 | H20 | 177.5° | 179.7° |
C23 | N9 | C22 | H22 | 179.3° | 179.7° |
C23 | N9 | C25 | H125 | 1.4° | 90.0° |
C23 | N9 | C25 | H225 | 118.6° | 150.0° |
C23 | N9 | C25 | H325 | 121.4° | 30.1° |
HN2 | N2 | C4 | H4 | 1.8° | 105.6° |
HN3 | N3 | C5 | H5 | 175.3° | 145.0° |
H4 | C4 | C5 | H5 | 33.2° | 61.1° |
H5 | C5 | C6 | H6 | 39.7° | 60.0° |
H19 | C19 | C22 | H22 | 1.0° | 0.0° |
H20 | C20 | C23 | H23 | 2.5° | 0.3° |
H121 | C21 | C24 | H124 | 59.1° | 180.0° |
H121 | C21 | C24 | H224 | 179.1° | 60.0° |
H121 | C21 | C24 | H324 | 60.9° | 60.0° |
H221 | C21 | C24 | H124 | 59.1° | 60.0° |
H221 | C21 | C24 | H224 | 60.9° | 180.0° |
H221 | C21 | C24 | H324 | 179.1° | 60.0° |
H124 | C24 | H224 | H324 | 120.0° | 119.9° |
H125 | C25 | H225 | H325 | 120.0° | 120.0° |