1W8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | O | sing | 1.42Å | 1.42Å | |
N | C2 | doub | 1.30Å | 1.28Å | |
C | C1 | sing | 1.53Å | 1.47Å | |
O | C1 | sing | 1.43Å | 1.43Å | |
N1 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
N1 | S | sing | 1.70Å | 1.67Å | Aromatic |
O1 | C5 | doub | 1.22Å | 1.23Å | |
S1 | C7 | sing | 1.82Å | 1.79Å | |
S1 | C11 | sing | 1.82Å | 1.81Å | |
C2 | C3 | sing | 1.48Å | 1.48Å | |
C2 | C5 | sing | 1.48Å | 1.49Å | |
N2 | C3 | sing | 1.32Å | 1.37Å | Aromatic |
N2 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
O2 | C8 | doub | 1.21Å | 1.22Å | |
S2 | C10 | sing | 1.76Å | 1.73Å | |
S2 | C12 | sing | 1.76Å | 1.72Å | |
N3 | C4 | sing | 1.38Å | 1.34Å | |
O3 | C21 | doub | 1.22Å | 1.25Å | |
S3 | C12 | sing | 1.76Å | 1.73Å | Aromatic |
S3 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
C4 | S | sing | 1.72Å | 1.80Å | Aromatic |
N4 | C5 | sing | 1.35Å | 1.34Å | |
N4 | C6 | sing | 1.47Å | 1.45Å | |
O4 | C21 | sing | 1.35Å | 1.25Å | |
N5 | C7 | sing | 1.49Å | 1.47Å | |
N5 | C8 | sing | 1.33Å | 1.37Å | |
N5 | C9 | sing | 1.41Å | 1.41Å | |
C6 | C7 | sing | 1.52Å | 1.56Å | |
C6 | C8 | sing | 1.51Å | 1.54Å | |
N6 | C12 | doub | 1.30Å | 1.31Å | Aromatic |
N6 | C13 | sing | 1.33Å | 1.39Å | Aromatic |
N7 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
N7 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
N7 | C20 | sing | 1.47Å | 1.48Å | |
C9 | C10 | doub | 1.35Å | 1.35Å | |
C9 | C21 | sing | 1.42Å | 1.51Å | |
C10 | C11 | sing | 1.49Å | 1.50Å | |
C13 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
C13 | C15 | sing | 1.48Å | 1.47Å | |
C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C15 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
C | HC1 | sing | 1.09Å | 1.10Å | |
C | HC2 | sing | 1.09Å | 1.10Å | |
C | HC3 | sing | 1.09Å | 1.10Å | |
C1 | H11C | sing | 1.09Å | 1.10Å | |
C1 | H12C | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
N3 | H31N | sing | 0.97Å | 1.00Å | |
N3 | H32N | sing | 0.97Å | 1.00Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
N4 | H4 | sing | 0.97Å | 1.00Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O4 | HA | sing | 0.97Å | 0.95Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H203 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | N | C2 | 118.3° | 120.0° |
N | O | C1 | 108.0° | 114.0° |
N | C2 | C3 | 126.2° | 120.0° |
N | C2 | C5 | 120.1° | 120.0° |
C | C1 | O | 104.1° | 109.4° |
C1 | C | HC1 | 109.5° | 109.4° |
C1 | C | HC2 | 109.5° | 109.4° |
C1 | C | HC3 | 109.5° | 109.4° |
C | C1 | H11C | 110.8° | 109.4° |
C | C1 | H12C | 110.8° | 109.4° |
O | C1 | H11C | 110.8° | 109.5° |
O | C1 | H12C | 110.8° | 109.5° |
C3 | N1 | S | 108.8° | 105.8° |
N1 | C3 | C2 | 121.4° | 121.3° |
N1 | C3 | N2 | 120.0° | 117.4° |
N1 | S | C4 | 90.6° | 94.7° |
O1 | C5 | C2 | 121.9° | 120.0° |
O1 | C5 | N4 | 123.8° | 120.0° |
C7 | S1 | C11 | 95.1° | 100.8° |
S1 | C7 | N5 | 110.5° | 106.2° |
S1 | C7 | C6 | 117.8° | 115.6° |
S1 | C7 | H7 | 110.5° | 113.6° |
S1 | C11 | C10 | 125.0° | 112.4° |
S1 | C11 | H111 | 105.5° | 108.9° |
S1 | C11 | H112 | 105.4° | 108.9° |
C3 | C2 | C5 | 113.7° | 120.0° |
C2 | C3 | N2 | 118.7° | 121.3° |
C2 | C5 | N4 | 114.3° | 120.0° |
C3 | N2 | C4 | 108.8° | 116.8° |
N2 | C4 | N3 | 124.2° | 127.4° |
N2 | C4 | S | 111.8° | 105.3° |
O2 | C8 | N5 | 132.1° | 132.0° |
O2 | C8 | C6 | 136.4° | 132.1° |
C10 | S2 | C12 | 99.5° | 100.0° |
S2 | C10 | C9 | 121.0° | 116.1° |
S2 | C10 | C11 | 114.0° | 116.2° |
S2 | C12 | S3 | 124.5° | 125.3° |
S2 | C12 | N6 | 120.4° | 125.3° |
N3 | C4 | S | 124.0° | 127.3° |
C4 | N3 | H31N | 109.5° | 120.0° |
C4 | N3 | H32N | 109.4° | 120.0° |
O3 | C21 | O4 | 125.6° | 120.0° |
O3 | C21 | C9 | 117.8° | 120.0° |
C12 | S3 | C14 | 88.4° | 90.0° |
S3 | C12 | N6 | 115.1° | 109.4° |
S3 | C14 | C13 | 111.5° | 108.2° |
S3 | C14 | H14 | 124.3° | 125.9° |
C5 | N4 | C6 | 121.5° | 120.0° |
C5 | N4 | H4 | 119.3° | 120.0° |
N4 | C6 | C7 | 118.1° | 114.3° |
N4 | C6 | C8 | 116.2° | 114.3° |
C6 | N4 | H4 | 119.2° | 120.0° |
N4 | C6 | H6 | 112.6° | 113.4° |
O4 | C21 | C9 | 116.5° | 120.0° |
C21 | O4 | HA | 109.5° | 114.0° |
C7 | N5 | C8 | 94.7° | 90.2° |
C7 | N5 | C9 | 126.5° | 127.4° |
N5 | C7 | C6 | 87.2° | 89.3° |
N5 | C7 | H7 | 115.4° | 114.6° |
C8 | N5 | C9 | 136.2° | 141.9° |
N5 | C8 | C6 | 91.5° | 95.9° |
N5 | C9 | C10 | 111.9° | 119.6° |
N5 | C9 | C21 | 115.4° | 120.2° |
C7 | C6 | C8 | 84.8° | 82.5° |
C6 | C7 | H7 | 113.7° | 115.0° |
C7 | C6 | H6 | 110.9° | 114.4° |
C8 | C6 | H6 | 111.3° | 114.4° |
C12 | N6 | C13 | 110.9° | 117.0° |
N6 | C13 | C14 | 114.0° | 115.4° |
N6 | C13 | C15 | 119.7° | 122.3° |
C17 | N7 | C18 | 120.1° | 122.1° |
C17 | N7 | C20 | 119.9° | 119.0° |
N7 | C17 | C16 | 120.9° | 120.9° |
N7 | C17 | H17 | 119.6° | 119.6° |
C18 | N7 | C20 | 120.0° | 119.0° |
N7 | C18 | C19 | 121.0° | 120.8° |
N7 | C18 | H18 | 119.5° | 119.6° |
N7 | C20 | H201 | 109.5° | 109.5° |
N7 | C20 | H202 | 109.5° | 109.5° |
N7 | C20 | H203 | 109.5° | 109.5° |
C10 | C9 | C21 | 132.7° | 120.2° |
C9 | C10 | C11 | 125.0° | 127.7° |
C10 | C11 | H111 | 105.5° | 108.9° |
C10 | C11 | H112 | 105.5° | 108.9° |
C14 | C13 | C15 | 126.2° | 122.3° |
C13 | C14 | H14 | 124.2° | 125.9° |
C13 | C15 | C16 | 120.9° | 120.9° |
C13 | C15 | C19 | 120.9° | 121.0° |
C16 | C15 | C19 | 118.2° | 118.2° |
C15 | C16 | C17 | 119.9° | 119.0° |
C15 | C16 | H16 | 120.0° | 120.5° |
C15 | C19 | C18 | 119.9° | 119.1° |
C15 | C19 | H19 | 120.1° | 120.5° |
C16 | C17 | H17 | 119.5° | 119.5° |
C17 | C16 | H16 | 120.1° | 120.5° |
C19 | C18 | H18 | 119.5° | 119.6° |
C18 | C19 | H19 | 120.0° | 120.5° |
HC1 | C | HC2 | 109.4° | 109.5° |
HC1 | C | HC3 | 109.4° | 109.5° |
HC2 | C | HC3 | 109.5° | 109.5° |
H11C | C1 | H12C | 109.5° | 109.5° |
H111 | C11 | H112 | 109.5° | 108.8° |
H31N | N3 | H32N | 109.5° | 120.0° |
H201 | C20 | H202 | 109.5° | 109.4° |
H201 | C20 | H203 | 109.4° | 109.5° |
H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | O | C1 | C | 101.7° | 180.0° |
O | N | C2 | C3 | 180.0° | 174.8° |
O | N | C2 | C5 | 0.0° | 5.2° |
N | O | C1 | H11C | 17.5° | 60.0° |
N | O | C1 | H12C | 139.2° | 60.1° |
C2 | N | O | C1 | 180.0° | 180.0° |
N | C2 | C3 | N1 | 118.3° | 173.6° |
N | C2 | C5 | O1 | 113.4° | 5.6° |
N | C2 | C3 | C5 | 180.0° | 180.0° |
N | C2 | C3 | N2 | 61.7° | 6.4° |
N | C2 | C5 | N4 | 66.6° | 174.4° |
C | C1 | O | H11C | 119.1° | 119.9° |
C | C1 | O | H12C | 119.2° | 120.0° |
C1 | C | HC1 | HC2 | 120.0° | 120.0° |
C1 | C | HC1 | HC3 | 120.0° | 120.0° |
C1 | C | HC2 | HC3 | 120.0° | 119.9° |
C | C1 | H11C | H12C | 122.5° | 120.0° |
O | C1 | C | HC1 | 180.0° | 60.0° |
O | C1 | C | HC2 | 60.0° | 180.0° |
O | C1 | C | HC3 | 60.0° | 60.0° |
O | C1 | H11C | H12C | 122.5° | 120.1° |
N1 | C3 | C2 | N2 | 180.0° | 180.0° |
N1 | C3 | C2 | C5 | 61.7° | 6.4° |
N1 | C3 | N2 | C4 | 0.0° | 0.0° |
C3 | N1 | S | C4 | 0.0° | 0.0° |
S | N1 | C3 | C2 | 180.0° | 180.0° |
S | N1 | C3 | N2 | 0.0° | 0.0° |
N1 | S | C4 | N2 | 0.0° | 0.0° |
N1 | S | C4 | N3 | 180.0° | 179.9° |
O1 | C5 | C2 | C3 | 66.6° | 174.4° |
O1 | C5 | C2 | N4 | 180.0° | 180.0° |
O1 | C5 | N4 | C6 | 110.2° | 5.1° |
O1 | C5 | N4 | H4 | 69.8° | 174.9° |
S1 | C7 | C6 | N4 | 4.1° | 4.1° |
S1 | C7 | N5 | C6 | 118.7° | 116.5° |
S1 | C7 | N5 | H7 | 126.3° | 126.2° |
S1 | C7 | N5 | C8 | 129.3° | 127.6° |
S1 | C7 | N5 | C9 | 66.7° | 45.4° |
S1 | C7 | C6 | H7 | 131.7° | 135.4° |
S1 | C7 | C6 | C8 | 121.1° | 117.5° |
C7 | S1 | C11 | C10 | 14.0° | 43.9° |
C7 | S1 | C11 | H111 | 108.1° | 76.8° |
C7 | S1 | C11 | H112 | 136.1° | 164.7° |
S1 | C7 | C6 | H6 | 128.1° | 129.0° |
S1 | C11 | C10 | S2 | 172.3° | 157.5° |
C11 | S1 | C7 | N5 | 41.3° | 51.9° |
C11 | S1 | C7 | C6 | 139.3° | 149.1° |
S1 | C11 | C10 | C9 | 7.7° | 22.4° |
S1 | C11 | C10 | H111 | 122.1° | 120.8° |
S1 | C11 | C10 | H112 | 122.1° | 120.8° |
C11 | S1 | C7 | H7 | 87.6° | 74.9° |
S1 | C11 | H111 | H112 | 113.0° | 118.6° |
C2 | C3 | N2 | C4 | 180.0° | 180.0° |
C3 | C2 | C5 | N4 | 113.4° | 5.6° |
C5 | C2 | C3 | N2 | 118.2° | 173.6° |
C2 | C5 | N4 | C6 | 69.8° | 175.0° |
C2 | C5 | N4 | H4 | 110.2° | 5.0° |
C3 | N2 | C4 | N3 | 180.0° | 180.0° |
C3 | N2 | C4 | S | 0.0° | 0.0° |
N2 | C4 | N3 | S | 180.0° | 179.9° |
N2 | C4 | N3 | H31N | 0.0° | 0.1° |
N2 | C4 | N3 | H32N | 120.0° | 180.0° |
O2 | C8 | C6 | N4 | 71.2° | 77.8° |
O2 | C8 | N5 | C7 | 169.3° | 168.7° |
O2 | C8 | N5 | C6 | 180.0° | 180.0° |
O2 | C8 | N5 | C9 | 7.9° | 20.3° |
O2 | C8 | C6 | C7 | 169.9° | 168.8° |
O2 | C8 | C6 | H6 | 59.5° | 55.3° |
C10 | S2 | C12 | S3 | 72.2° | 6.1° |
S2 | C10 | C9 | N5 | 179.8° | 176.2° |
C10 | S2 | C12 | N6 | 107.7° | 173.9° |
S2 | C10 | C9 | C11 | 180.0° | 179.9° |
S2 | C10 | C9 | C21 | 0.0° | 3.8° |
S2 | C10 | C11 | H111 | 50.2° | 81.7° |
S2 | C10 | C11 | H112 | 65.6° | 36.7° |
S2 | C12 | S3 | N6 | 180.0° | 180.0° |
S2 | C12 | S3 | C14 | 180.0° | 180.0° |
S2 | C12 | N6 | C13 | 180.0° | 180.0° |
C12 | S2 | C10 | C9 | 139.0° | 113.3° |
C12 | S2 | C10 | C11 | 41.0° | 66.6° |
C4 | N3 | H31N | H32N | 120.0° | 179.9° |
O3 | C21 | O4 | C9 | 179.9° | 180.0° |
O3 | C21 | C9 | N5 | 113.4° | 174.2° |
O3 | C21 | C9 | C10 | 66.7° | 5.8° |
O3 | C21 | O4 | HA | 0.0° | 5.0° |
S3 | C12 | N6 | C13 | 0.1° | 0.0° |
C12 | S3 | C14 | C13 | 0.0° | 0.0° |
C12 | S3 | C14 | H14 | 180.0° | 180.0° |
C14 | S3 | C12 | N6 | 0.0° | 0.0° |
S3 | C14 | C13 | N6 | 0.1° | 0.1° |
S3 | C14 | C13 | H14 | 180.0° | 179.9° |
S3 | C14 | C13 | C15 | 180.0° | 180.0° |
S | C4 | N3 | H31N | 180.0° | 180.0° |
S | C4 | N3 | H32N | 60.0° | 0.1° |
C5 | N4 | C6 | H4 | 180.0° | 180.0° |
C5 | N4 | C6 | C7 | 135.8° | 155.0° |
C5 | N4 | C6 | C8 | 125.6° | 112.2° |
C5 | N4 | C6 | H6 | 4.4° | 21.4° |
N4 | C6 | C7 | N5 | 107.6° | 103.5° |
N4 | C6 | C8 | N5 | 108.8° | 102.2° |
N4 | C6 | C7 | C8 | 117.1° | 113.4° |
N4 | C6 | C7 | H6 | 132.1° | 133.2° |
N4 | C6 | C8 | H6 | 130.7° | 133.2° |
N4 | C6 | C7 | H7 | 135.7° | 139.5° |
O4 | C21 | C9 | N5 | 66.7° | 5.9° |
O4 | C21 | C9 | C10 | 113.1° | 174.1° |
C7 | N5 | C8 | C9 | 161.4° | 171.1° |
N5 | C7 | C6 | H7 | 116.6° | 117.0° |
C7 | N5 | C8 | C6 | 10.7° | 11.3° |
C7 | N5 | C9 | C10 | 40.8° | 18.0° |
C7 | N5 | C9 | C21 | 139.1° | 162.0° |
N5 | C7 | C6 | H6 | 120.2° | 123.3° |
C8 | N5 | C9 | C10 | 162.5° | 150.7° |
C8 | N5 | C9 | C21 | 17.6° | 29.3° |
C8 | N5 | C7 | H7 | 104.5° | 106.1° |
N5 | C8 | C6 | H6 | 120.5° | 124.6° |
C9 | N5 | C7 | C6 | 174.6° | 161.9° |
C9 | N5 | C8 | C6 | 172.1° | 159.8° |
N5 | C9 | C10 | C21 | 179.9° | 180.0° |
N5 | C9 | C10 | C11 | 0.2° | 3.7° |
C9 | N5 | C7 | H7 | 59.6° | 80.8° |
C7 | C6 | C8 | H6 | 110.5° | 113.5° |
C7 | C6 | N4 | H4 | 44.2° | 25.0° |
C8 | C6 | C7 | H7 | 107.2° | 107.1° |
C8 | C6 | N4 | H4 | 54.4° | 67.8° |
C12 | N6 | C13 | C14 | 0.1° | 0.1° |
C12 | N6 | C13 | C15 | 180.0° | 180.0° |
N6 | C13 | C14 | C15 | 179.9° | 179.9° |
N6 | C13 | C15 | C16 | 140.3° | 0.1° |
N6 | C13 | C15 | C19 | 39.8° | 179.9° |
N6 | C13 | C14 | H14 | 180.0° | 180.0° |
C17 | N7 | C18 | C20 | 179.9° | 179.7° |
N7 | C17 | C16 | C15 | 0.0° | 0.0° |
N7 | C17 | C16 | H17 | 180.0° | 180.0° |
C17 | N7 | C18 | C19 | 0.1° | 0.0° |
C17 | N7 | C18 | H18 | 180.0° | 180.0° |
C17 | N7 | C20 | H201 | 180.0° | 90.0° |
C17 | N7 | C20 | H202 | 60.0° | 150.0° |
C17 | N7 | C20 | H203 | 60.0° | 30.0° |
N7 | C17 | C16 | H16 | 180.0° | 180.0° |
N7 | C18 | C19 | C15 | 0.1° | 0.0° |
C18 | N7 | C17 | C16 | 0.0° | 0.0° |
N7 | C18 | C19 | H18 | 180.0° | 180.0° |
C18 | N7 | C17 | H17 | 180.0° | 179.9° |
C18 | N7 | C20 | H201 | 0.1° | 90.3° |
C18 | N7 | C20 | H202 | 119.9° | 29.7° |
C18 | N7 | C20 | H203 | 120.1° | 149.7° |
N7 | C18 | C19 | H19 | 179.9° | 179.9° |
C20 | N7 | C17 | C16 | 180.0° | 179.7° |
C20 | N7 | C18 | C19 | 180.0° | 179.7° |
C20 | N7 | C17 | H17 | 0.0° | 0.3° |
C20 | N7 | C18 | H18 | 0.0° | 0.3° |
N7 | C20 | H201 | H202 | 120.0° | 120.0° |
N7 | C20 | H201 | H203 | 120.0° | 120.0° |
N7 | C20 | H202 | H203 | 120.0° | 120.1° |
C9 | C10 | C11 | H111 | 129.8° | 98.3° |
C9 | C10 | C11 | H112 | 114.4° | 143.2° |
C21 | C9 | C10 | C11 | 180.0° | 176.3° |
C9 | C21 | O4 | HA | 179.9° | 175.0° |
C10 | C11 | H111 | H112 | 113.0° | 118.6° |
C14 | C13 | C15 | C16 | 39.6° | 180.0° |
C14 | C13 | C15 | C19 | 140.3° | 0.0° |
C13 | C15 | C16 | C19 | 179.9° | 180.0° |
C13 | C15 | C16 | C17 | 180.0° | 180.0° |
C13 | C15 | C19 | C18 | 180.0° | 179.9° |
C15 | C13 | C14 | H14 | 0.0° | 0.1° |
C13 | C15 | C16 | H16 | 0.0° | 0.1° |
C13 | C15 | C19 | H19 | 0.0° | 0.0° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C16 | C15 | C19 | C18 | 0.1° | 0.0° |
C15 | C16 | C17 | H17 | 180.0° | 180.0° |
C16 | C15 | C19 | H19 | 179.9° | 180.0° |
C19 | C15 | C16 | C17 | 0.0° | 0.0° |
C15 | C19 | C18 | H19 | 180.0° | 179.9° |
C15 | C19 | C18 | H18 | 179.9° | 179.9° |
C19 | C15 | C16 | H16 | 180.0° | 179.9° |
HC1 | C | HC2 | HC3 | 120.0° | 120.1° |
HC1 | C | C1 | H11C | 60.9° | 180.0° |
HC1 | C | C1 | H12C | 60.9° | 60.0° |
HC2 | C | C1 | H11C | 59.1° | 60.0° |
HC2 | C | C1 | H12C | 179.2° | 60.0° |
HC3 | C | C1 | H11C | 179.2° | 59.9° |
HC3 | C | C1 | H12C | 59.1° | 180.0° |
H7 | C7 | C6 | H6 | 3.6° | 6.3° |
H4 | N4 | C6 | H6 | 175.6° | 158.6° |
H17 | C17 | C16 | H16 | 0.0° | 0.0° |
H18 | C18 | C19 | H19 | 0.1° | 0.0° |
H201 | C20 | H202 | H203 | 120.0° | 120.0° |