A1H02
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
N5 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
C4 | N5 | sing | 1.39Å | 1.38Å | Aromatic |
C4 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C6 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
S8 | C3 | sing | 1.76Å | 1.72Å | Aromatic |
C7 | S8 | sing | 1.76Å | 1.72Å | Aromatic |
C1 | C9 | sing | 1.46Å | 1.44Å | |
C9 | N10 | sing | 1.35Å | 1.38Å | |
N10 | N11 | sing | 1.40Å | 1.38Å | |
N11 | C12 | doub | 1.29Å | 1.28Å | |
C12 | N5 | sing | 1.38Å | 1.43Å | |
C9 | O13 | doub | 1.22Å | 1.22Å | |
C12 | C14 | sing | 1.51Å | 1.57Å | |
C14 | O15 | sing | 1.43Å | 1.43Å | |
N10 | C16 | sing | 1.46Å | 1.45Å | |
C16 | C17 | sing | 1.51Å | 1.52Å | |
C17 | N18 | sing | 1.35Å | 1.34Å | |
C17 | O19 | doub | 1.21Å | 1.22Å | |
C14 | C20 | sing | 1.53Å | 1.53Å | |
C14 | C21 | sing | 1.53Å | 1.53Å | |
C7 | CL22 | sing | 1.74Å | 1.72Å | |
C23 | N18 | sing | 1.47Å | 1.46Å | |
C23 | C24 | sing | 1.53Å | 1.53Å | |
C24 | N25 | sing | 1.47Å | 1.52Å | |
N25 | C26 | sing | 1.47Å | 1.50Å | |
C26 | C27 | sing | 1.53Å | 1.52Å | |
C27 | C28 | sing | 1.53Å | 1.53Å | |
C28 | C23 | sing | 1.53Å | 1.52Å | |
N25 | C29 | sing | 1.47Å | 1.49Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C16 | H16B | sing | 1.09Å | 1.10Å | |
C20 | H20B | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C20 | H20C | sing | 1.09Å | 1.10Å | |
C21 | H21C | sing | 1.09Å | 1.10Å | |
C21 | H21B | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C24 | H24B | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C26 | H26B | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C27 | H27B | sing | 1.09Å | 1.10Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
C28 | H28B | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
C29 | H29B | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å | |
C29 | H29C | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
O15 | H15 | sing | 0.97Å | 0.95Å | |
N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 106.2° | 107.5° |
C2 | C1 | N5 | 109.0° | 108.4° |
C2 | C1 | C9 | 129.9° | 133.2° |
C1 | C2 | H2 | 126.9° | 126.2° |
C2 | C3 | C4 | 109.5° | 108.1° |
C2 | C3 | S8 | 139.6° | 142.2° |
C3 | C2 | H2 | 126.9° | 126.3° |
C3 | C4 | N5 | 108.8° | 107.4° |
C3 | C4 | C6 | 113.9° | 112.9° |
C4 | C3 | S8 | 110.8° | 109.6° |
C1 | N5 | C4 | 106.5° | 108.6° |
N5 | C1 | C9 | 121.0° | 118.5° |
C1 | N5 | C12 | 118.1° | 119.6° |
N5 | C4 | C6 | 137.3° | 139.7° |
C4 | N5 | C12 | 135.3° | 131.9° |
C4 | C6 | C7 | 110.6° | 115.7° |
C4 | C6 | H6 | 124.7° | 122.2° |
C6 | C7 | S8 | 114.1° | 110.5° |
C6 | C7 | CL22 | 126.6° | 124.8° |
C7 | C6 | H6 | 124.7° | 122.1° |
C3 | S8 | C7 | 90.6° | 91.3° |
S8 | C7 | CL22 | 119.3° | 124.7° |
C1 | C9 | N10 | 112.8° | 118.0° |
C1 | C9 | O13 | 125.4° | 121.0° |
C9 | N10 | N11 | 126.4° | 120.1° |
N10 | C9 | O13 | 121.4° | 121.0° |
C9 | N10 | C16 | 118.5° | 120.0° |
N10 | N11 | C12 | 119.7° | 122.2° |
N11 | N10 | C16 | 114.8° | 119.9° |
N11 | C12 | N5 | 121.1° | 121.6° |
N11 | C12 | C14 | 118.1° | 119.2° |
N5 | C12 | C14 | 120.8° | 119.2° |
C12 | C14 | O15 | 108.1° | 109.5° |
C12 | C14 | C20 | 110.9° | 109.4° |
C12 | C14 | C21 | 110.3° | 109.5° |
O15 | C14 | C20 | 107.8° | 109.5° |
O15 | C14 | C21 | 108.2° | 109.5° |
C14 | O15 | H15 | 109.5° | 114.0° |
N10 | C16 | C17 | 110.8° | 109.5° |
N10 | C16 | H16A | 109.1° | 109.5° |
N10 | C16 | H16B | 109.1° | 109.5° |
C16 | C17 | N18 | 116.8° | 120.0° |
C16 | C17 | O19 | 120.4° | 120.0° |
C17 | C16 | H16A | 109.1° | 109.4° |
C17 | C16 | H16B | 109.1° | 109.5° |
N18 | C17 | O19 | 122.8° | 120.0° |
C17 | N18 | C23 | 122.7° | 120.0° |
C17 | N18 | H18 | 118.7° | 120.0° |
C20 | C14 | C21 | 111.3° | 109.5° |
C14 | C20 | H20B | 109.5° | 109.5° |
C14 | C20 | H20A | 109.5° | 109.4° |
C14 | C20 | H20C | 109.5° | 109.5° |
C14 | C21 | H21C | 109.5° | 109.5° |
C14 | C21 | H21B | 109.5° | 109.5° |
C14 | C21 | H21A | 109.5° | 109.5° |
N18 | C23 | C24 | 117.7° | 109.5° |
N18 | C23 | C28 | 111.0° | 109.5° |
N18 | C23 | H23 | 105.7° | 109.5° |
C23 | N18 | H18 | 118.6° | 120.0° |
C23 | C24 | N25 | 111.5° | 109.5° |
C24 | C23 | C28 | 111.1° | 109.3° |
C24 | C23 | H23 | 105.0° | 109.5° |
C23 | C24 | H24B | 109.0° | 109.4° |
C23 | C24 | H24A | 109.0° | 109.4° |
C24 | N25 | C26 | 110.8° | 111.2° |
C24 | N25 | C29 | 111.1° | 111.0° |
N25 | C24 | H24B | 109.0° | 109.5° |
N25 | C24 | H24A | 109.0° | 109.5° |
N25 | C26 | C27 | 110.8° | 109.5° |
C26 | N25 | C29 | 111.6° | 111.0° |
N25 | C26 | H26B | 109.1° | 109.4° |
N25 | C26 | H26A | 109.2° | 109.5° |
C26 | C27 | C28 | 111.3° | 109.3° |
C27 | C26 | H26B | 109.1° | 109.4° |
C27 | C26 | H26A | 109.2° | 109.5° |
C26 | C27 | H27B | 109.0° | 109.5° |
C26 | C27 | H27A | 109.0° | 109.5° |
C27 | C28 | C23 | 111.0° | 109.1° |
C28 | C27 | H27B | 109.0° | 109.6° |
C28 | C27 | H27A | 109.0° | 109.5° |
C27 | C28 | H28B | 109.1° | 109.5° |
C27 | C28 | H28A | 109.1° | 109.5° |
C28 | C23 | H23 | 105.1° | 109.6° |
C23 | C28 | H28B | 109.1° | 109.6° |
C23 | C28 | H28A | 109.1° | 109.5° |
N25 | C29 | H29B | 109.5° | 109.5° |
N25 | C29 | H29A | 109.5° | 109.5° |
N25 | C29 | H29C | 109.5° | 109.5° |
H16A | C16 | H16B | 109.5° | 109.4° |
H20B | C20 | H20A | 109.5° | 109.5° |
H20B | C20 | H20C | 109.4° | 109.5° |
H20A | C20 | H20C | 109.4° | 109.5° |
H21C | C21 | H21B | 109.5° | 109.5° |
H21C | C21 | H21A | 109.5° | 109.4° |
H21B | C21 | H21A | 109.5° | 109.5° |
H24B | C24 | H24A | 109.5° | 109.5° |
H26B | C26 | H26A | 109.5° | 109.5° |
H27B | C27 | H27A | 109.5° | 109.5° |
H28B | C28 | H28A | 109.5° | 109.6° |
H29B | C29 | H29A | 109.4° | 109.5° |
H29B | C29 | H29C | 109.4° | 109.5° |
H29A | C29 | H29C | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.1° |
C2 | C1 | N5 | C9 | 177.1° | 179.8° |
C2 | C1 | N5 | C4 | 0.5° | 0.5° |
C1 | C2 | C3 | S8 | 178.7° | 180.0° |
C2 | C1 | C9 | N10 | 178.0° | 180.0° |
C2 | C1 | N5 | C12 | 176.1° | 179.9° |
C2 | C1 | C9 | O13 | 4.8° | 0.1° |
C2 | C3 | C4 | S8 | 179.0° | 180.0° |
C3 | C2 | C1 | N5 | 0.3° | 0.2° |
C2 | C3 | C4 | N5 | 0.4° | 0.3° |
C2 | C3 | C4 | C6 | 178.8° | 180.0° |
C2 | C3 | S8 | C7 | 178.4° | 180.0° |
C3 | C2 | C1 | C9 | 176.5° | 180.0° |
C3 | C4 | N5 | C1 | 0.5° | 0.5° |
C3 | C4 | N5 | C6 | 178.9° | 179.5° |
C3 | C4 | C6 | C7 | 0.1° | 0.0° |
C4 | C3 | S8 | C7 | 0.2° | 0.0° |
C3 | C4 | N5 | C12 | 175.2° | 179.9° |
C4 | C3 | C2 | H2 | 179.9° | 180.0° |
C3 | C4 | C6 | H6 | 179.9° | 179.9° |
C1 | N5 | C4 | C12 | 175.7° | 179.6° |
C1 | N5 | C4 | C6 | 178.4° | 180.0° |
N5 | C1 | C9 | N10 | 1.5° | 0.3° |
C1 | N5 | C12 | N11 | 3.6° | 0.4° |
N5 | C1 | C9 | O13 | 171.7° | 179.7° |
C1 | N5 | C12 | C14 | 175.4° | 179.5° |
N5 | C1 | C2 | H2 | 179.8° | 179.7° |
N5 | C4 | C6 | C7 | 178.9° | 179.5° |
N5 | C4 | C3 | S8 | 179.4° | 179.7° |
C4 | N5 | C1 | C9 | 176.7° | 179.7° |
C4 | N5 | C12 | N11 | 178.9° | 179.1° |
C4 | N5 | C12 | C14 | 0.1° | 0.0° |
N5 | C4 | C6 | H6 | 1.1° | 0.4° |
C4 | C6 | C7 | H6 | 180.0° | 180.0° |
C6 | C4 | C3 | S8 | 0.2° | 0.0° |
C4 | C6 | C7 | S8 | 0.1° | 0.0° |
C6 | C4 | N5 | C12 | 5.9° | 0.4° |
C4 | C6 | C7 | CL22 | 177.6° | 180.0° |
C6 | C7 | S8 | C3 | 0.2° | 0.0° |
C6 | C7 | S8 | CL22 | 177.9° | 180.0° |
C3 | S8 | C7 | CL22 | 177.7° | 180.0° |
S8 | C3 | C2 | H2 | 1.3° | 0.0° |
S8 | C7 | C6 | H6 | 179.9° | 179.9° |
C1 | C9 | N10 | O13 | 173.5° | 180.0° |
C1 | C9 | N10 | N11 | 7.5° | 0.0° |
C9 | C1 | N5 | C12 | 6.8° | 0.1° |
C1 | C9 | N10 | C16 | 165.9° | 180.0° |
C9 | C1 | C2 | H2 | 3.4° | 0.0° |
C9 | N10 | N11 | C16 | 173.6° | 179.9° |
C9 | N10 | N11 | C12 | 11.0° | 0.5° |
C9 | N10 | C16 | C17 | 76.8° | 90.0° |
C9 | N10 | C16 | H16A | 43.4° | 30.0° |
C9 | N10 | C16 | H16B | 163.0° | 150.0° |
N10 | N11 | C12 | N5 | 4.7° | 0.7° |
N11 | N10 | C9 | O13 | 179.0° | 179.9° |
N10 | N11 | C12 | C14 | 176.3° | 179.8° |
N11 | N10 | C16 | C17 | 97.3° | 90.0° |
N11 | N10 | C16 | H16A | 142.4° | 150.0° |
N11 | N10 | C16 | H16B | 22.9° | 30.0° |
N11 | C12 | N5 | C14 | 179.0° | 179.1° |
N11 | C12 | C14 | O15 | 125.7° | 125.9° |
C12 | N11 | N10 | C16 | 162.5° | 179.4° |
N11 | C12 | C14 | C20 | 7.7° | 114.1° |
N11 | C12 | C14 | C21 | 116.1° | 5.9° |
N5 | C12 | C14 | O15 | 55.2° | 53.2° |
N5 | C12 | C14 | C20 | 173.2° | 66.8° |
N5 | C12 | C14 | C21 | 63.0° | 173.3° |
O13 | C9 | N10 | C16 | 7.6° | 0.0° |
C12 | C14 | O15 | C20 | 120.0° | 120.0° |
C12 | C14 | O15 | C21 | 119.5° | 120.0° |
C12 | C14 | C20 | C21 | 123.3° | 120.0° |
C12 | C14 | C20 | H20B | 180.0° | 60.0° |
C12 | C14 | C20 | H20A | 60.0° | 180.0° |
C12 | C14 | C20 | H20C | 60.0° | 60.0° |
C12 | C14 | C21 | H21C | 180.0° | 58.3° |
C12 | C14 | C21 | H21B | 60.0° | 178.3° |
C12 | C14 | C21 | H21A | 60.0° | 61.6° |
C12 | C14 | O15 | H15 | 180.0° | 60.0° |
O15 | C14 | C20 | C21 | 118.5° | 120.0° |
O15 | C14 | C20 | H20B | 61.8° | 180.0° |
O15 | C14 | C20 | H20A | 58.2° | 60.0° |
O15 | C14 | C20 | H20C | 178.2° | 60.0° |
O15 | C14 | C21 | H21C | 61.9° | 61.7° |
O15 | C14 | C21 | H21B | 178.1° | 58.3° |
O15 | C14 | C21 | H21A | 58.1° | 178.3° |
N10 | C16 | C17 | H16A | 120.2° | 120.0° |
N10 | C16 | C17 | H16B | 120.2° | 120.0° |
N10 | C16 | C17 | N18 | 168.3° | 180.0° |
N10 | C16 | C17 | O19 | 9.6° | 0.0° |
N10 | C16 | H16A | H16B | 119.3° | 120.0° |
C16 | C17 | N18 | O19 | 177.8° | 179.9° |
C16 | C17 | N18 | C23 | 173.8° | 180.0° |
C17 | C16 | H16A | H16B | 119.4° | 120.0° |
C16 | C17 | N18 | H18 | 6.3° | 0.0° |
C17 | N18 | C23 | H18 | 180.0° | 180.0° |
C17 | N18 | C23 | C24 | 67.7° | 85.0° |
C17 | N18 | C23 | C28 | 162.7° | 155.2° |
N18 | C17 | C16 | H16A | 48.0° | 59.9° |
N18 | C17 | C16 | H16B | 71.6° | 60.0° |
C17 | N18 | C23 | H23 | 49.2° | 35.1° |
O19 | C17 | N18 | C23 | 8.5° | 0.0° |
O19 | C17 | C16 | H16A | 129.8° | 120.0° |
O19 | C17 | C16 | H16B | 110.6° | 120.0° |
O19 | C17 | N18 | H18 | 171.5° | 180.0° |
C14 | C20 | H20B | H20A | 120.0° | 120.0° |
C14 | C20 | H20B | H20C | 120.0° | 120.0° |
C14 | C20 | H20A | H20C | 120.0° | 120.0° |
C20 | C14 | C21 | H21C | 56.4° | 178.3° |
C20 | C14 | C21 | H21B | 63.6° | 61.7° |
C20 | C14 | C21 | H21A | 176.4° | 58.3° |
C20 | C14 | O15 | H15 | 60.0° | 179.9° |
C21 | C14 | C20 | H20B | 56.7° | 60.0° |
C21 | C14 | C20 | H20A | 176.7° | 60.0° |
C21 | C14 | C20 | H20C | 63.3° | 180.0° |
C14 | C21 | H21C | H21B | 120.0° | 120.0° |
C14 | C21 | H21C | H21A | 120.0° | 120.0° |
C14 | C21 | H21B | H21A | 120.0° | 120.0° |
C21 | C14 | O15 | H15 | 60.5° | 60.0° |
CL22 | C7 | C6 | H6 | 2.4° | 0.0° |
N18 | C23 | C24 | C28 | 129.5° | 120.0° |
N18 | C23 | C24 | H23 | 117.3° | 120.0° |
N18 | C23 | C24 | N25 | 176.1° | 179.2° |
N18 | C23 | C28 | C27 | 173.8° | 177.6° |
N18 | C23 | C28 | H23 | 113.9° | 120.1° |
N18 | C23 | C24 | H24B | 55.8° | 60.8° |
N18 | C23 | C24 | H24A | 63.6° | 59.1° |
N18 | C23 | C28 | H28B | 53.5° | 57.7° |
N18 | C23 | C28 | H28A | 66.0° | 62.5° |
C23 | C24 | N25 | H24B | 120.3° | 120.0° |
C23 | C24 | N25 | H24A | 120.3° | 120.0° |
C23 | C24 | N25 | C26 | 56.7° | 61.7° |
C24 | C23 | C28 | C27 | 53.2° | 57.7° |
C24 | C23 | C28 | H23 | 113.1° | 119.9° |
C23 | C24 | N25 | C29 | 178.7° | 174.2° |
C23 | C24 | H24B | H24A | 119.1° | 119.9° |
C24 | C23 | C28 | H28B | 173.5° | 62.3° |
C24 | C23 | C28 | H28A | 67.0° | 177.5° |
C24 | C23 | N18 | H18 | 112.3° | 95.0° |
C24 | N25 | C26 | C29 | 124.3° | 124.1° |
C24 | N25 | C26 | C27 | 58.0° | 61.7° |
N25 | C24 | C23 | C28 | 54.4° | 59.2° |
N25 | C24 | C23 | H23 | 58.8° | 60.8° |
N25 | C24 | H24B | H24A | 119.1° | 120.1° |
C24 | N25 | C26 | H26B | 178.1° | 58.2° |
C24 | N25 | C26 | H26A | 62.3° | 178.2° |
C24 | N25 | C29 | H29B | 180.0° | 60.0° |
C24 | N25 | C29 | H29A | 60.0° | 180.0° |
C24 | N25 | C29 | H29C | 60.0° | 60.1° |
N25 | C26 | C27 | H26B | 120.2° | 119.9° |
N25 | C26 | C27 | H26A | 120.2° | 120.0° |
N25 | C26 | C27 | C28 | 57.3° | 59.2° |
C26 | N25 | C24 | H24B | 177.0° | 178.3° |
C26 | N25 | C24 | H24A | 63.6° | 58.2° |
N25 | C26 | H26B | H26A | 119.4° | 120.0° |
N25 | C26 | C27 | H27B | 62.9° | 60.8° |
N25 | C26 | C27 | H27A | 177.6° | 179.1° |
C26 | N25 | C29 | H29B | 55.9° | 64.2° |
C26 | N25 | C29 | H29A | 175.8° | 55.8° |
C26 | N25 | C29 | H29C | 64.1° | 175.7° |
C26 | C27 | C28 | H27B | 120.3° | 120.0° |
C26 | C27 | C28 | H27A | 120.3° | 119.9° |
C26 | C27 | C28 | C23 | 54.9° | 57.7° |
C27 | C26 | N25 | C29 | 177.7° | 174.2° |
C27 | C26 | H26B | H26A | 119.4° | 120.0° |
C26 | C27 | H27B | H27A | 119.1° | 120.0° |
C26 | C27 | C28 | H28B | 175.2° | 62.2° |
C26 | C27 | C28 | H28A | 65.3° | 177.5° |
C27 | C28 | C23 | H28B | 120.2° | 119.9° |
C27 | C28 | C23 | H28A | 120.3° | 119.8° |
C27 | C28 | C23 | H23 | 59.9° | 62.3° |
C28 | C27 | C26 | H26B | 177.5° | 60.8° |
C28 | C27 | C26 | H26A | 62.9° | 179.2° |
C28 | C27 | H27B | H27A | 119.2° | 120.1° |
C27 | C28 | H28B | H28A | 119.3° | 120.2° |
C28 | C23 | C24 | H24B | 174.7° | 179.2° |
C28 | C23 | C24 | H24A | 65.9° | 60.8° |
C23 | C28 | C27 | H27B | 65.3° | 62.3° |
C23 | C28 | C27 | H27A | 175.2° | 177.6° |
C23 | C28 | H28B | H28A | 119.3° | 120.2° |
C28 | C23 | N18 | H18 | 17.3° | 24.8° |
C29 | N25 | C24 | H24B | 58.4° | 54.2° |
C29 | N25 | C24 | H24A | 61.0° | 65.8° |
C29 | N25 | C26 | H26B | 57.6° | 65.9° |
C29 | N25 | C26 | H26A | 62.0° | 54.2° |
N25 | C29 | H29B | H29A | 120.0° | 120.1° |
N25 | C29 | H29B | H29C | 120.0° | 120.0° |
N25 | C29 | H29A | H29C | 120.0° | 120.0° |
H20B | C20 | H20A | H20C | 119.9° | 120.0° |
H21C | C21 | H21B | H21A | 120.0° | 120.0° |
H23 | C23 | C24 | H24B | 61.5° | 59.2° |
H23 | C23 | C24 | H24A | 179.1° | 179.2° |
H23 | C23 | C28 | H28B | 60.3° | 177.8° |
H23 | C23 | C28 | H28A | 179.9° | 57.6° |
H23 | C23 | N18 | H18 | 130.8° | 145.0° |
H26B | C26 | C27 | H27B | 57.2° | 179.2° |
H26B | C26 | C27 | H27A | 62.2° | 59.2° |
H26A | C26 | C27 | H27B | 176.8° | 59.2° |
H26A | C26 | C27 | H27A | 57.4° | 60.9° |
H27B | C27 | C28 | H28B | 54.9° | 177.8° |
H27B | C27 | C28 | H28A | 174.4° | 57.6° |
H27A | C27 | C28 | H28B | 64.6° | 57.7° |
H27A | C27 | C28 | H28A | 55.0° | 62.6° |
H29B | C29 | H29A | H29C | 119.9° | 120.0° |