A1JGH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | N4 | sing | 1.48Å | 1.46Å | |
| C3 | N4 | sing | 1.48Å | 1.46Å | |
| N4 | C5 | sing | 1.38Å | 1.40Å | |
| N23 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| N23 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | N15 | doub | 1.31Å | 1.31Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.45Å | 1.44Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| N11 | C10 | sing | 1.34Å | 1.33Å | Aromatic |
| C10 | S9 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | S9 | sing | 1.75Å | 1.73Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | 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) |
| C2 | C1 | C3 | 89.0° | 86.4° |
| C1 | C2 | N4 | 88.2° | 86.2° |
| C2 | C1 | H1A | 114.3° | 113.7° |
| C2 | C1 | H1B | 114.3° | 113.7° |
| C1 | C2 | H2A | 114.5° | 113.8° |
| C1 | C2 | H2B | 114.5° | 113.8° |
| C1 | C3 | N4 | 88.2° | 86.2° |
| C3 | C1 | H1A | 114.3° | 113.8° |
| C3 | C1 | H1B | 114.3° | 113.8° |
| C1 | C3 | H3A | 114.5° | 113.7° |
| C1 | C3 | H3B | 114.5° | 113.7° |
| C2 | N4 | C3 | 94.7° | 90.8° |
| C2 | N4 | C5 | 132.5° | 111.0° |
| N4 | C2 | H2A | 114.5° | 113.7° |
| N4 | C2 | H2B | 114.5° | 113.8° |
| C3 | N4 | C5 | 132.8° | 110.9° |
| N4 | C3 | H3A | 114.5° | 113.7° |
| N4 | C3 | H3B | 114.5° | 113.8° |
| N4 | C5 | N23 | 116.3° | 120.4° |
| N4 | C5 | C6 | 122.9° | 120.5° |
| C5 | N23 | C12 | 118.3° | 121.0° |
| N23 | C5 | C6 | 120.8° | 119.1° |
| N23 | C12 | C13 | 117.6° | 119.0° |
| N23 | C12 | N11 | 125.8° | 122.0° |
| C5 | C6 | C7 | 134.7° | 130.4° |
| C5 | C6 | C10 | 114.0° | 117.7° |
| C20 | C19 | C18 | 120.6° | 121.0° |
| C19 | C20 | C21 | 120.6° | 120.9° |
| C19 | C20 | H20 | 119.7° | 119.5° |
| C20 | C19 | H19 | 119.7° | 119.5° |
| C19 | C18 | C17 | 120.6° | 119.5° |
| C19 | C18 | H18 | 119.7° | 120.2° |
| C18 | C19 | H19 | 119.7° | 119.5° |
| C20 | C21 | C22 | 121.1° | 119.6° |
| C21 | C20 | H20 | 119.7° | 119.5° |
| C20 | C21 | H21 | 119.5° | 120.2° |
| C18 | C17 | C22 | 119.3° | 119.3° |
| C18 | C17 | C16 | 123.2° | 121.9° |
| C17 | C18 | H18 | 119.7° | 120.3° |
| C21 | C22 | C17 | 117.9° | 119.6° |
| C21 | C22 | C13 | 124.3° | 122.2° |
| C22 | C21 | H21 | 119.5° | 120.2° |
| C22 | C17 | C16 | 117.5° | 118.8° |
| C17 | C22 | C13 | 117.8° | 118.1° |
| C17 | C16 | N15 | 124.4° | 120.3° |
| C17 | C16 | H16 | 117.8° | 119.9° |
| C22 | C13 | C12 | 122.1° | 120.8° |
| C22 | C13 | C14 | 118.2° | 118.3° |
| C16 | N15 | C14 | 117.6° | 123.0° |
| N15 | C16 | H16 | 117.8° | 119.9° |
| C12 | C13 | C14 | 119.7° | 120.9° |
| C13 | C12 | N11 | 116.6° | 119.0° |
| C13 | C14 | N15 | 124.4° | 121.5° |
| C13 | C14 | H14 | 117.8° | 119.2° |
| N15 | C14 | H14 | 117.8° | 119.2° |
| C12 | N11 | C10 | 115.1° | 121.0° |
| C7 | C6 | C10 | 111.3° | 112.0° |
| C6 | C7 | C8 | 112.4° | 114.8° |
| C6 | C7 | H7 | 123.8° | 122.6° |
| C6 | C10 | N11 | 125.9° | 119.2° |
| C6 | C10 | S9 | 111.8° | 109.6° |
| C7 | C8 | S9 | 113.8° | 111.4° |
| C8 | C7 | H7 | 123.8° | 122.6° |
| C7 | C8 | H8 | 123.1° | 124.3° |
| N11 | C10 | S9 | 122.3° | 131.2° |
| C10 | S9 | C8 | 90.8° | 92.2° |
| S9 | C8 | H8 | 123.1° | 124.3° |
| H1A | C1 | H1B | 109.5° | 113.0° |
| H2A | C2 | H2B | 109.5° | 113.1° |
| H3A | C3 | H3B | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1A | 116.3° | 114.4° |
| C2 | C1 | C3 | H1B | 116.4° | 114.4° |
| C1 | C2 | N4 | H2A | 116.2° | 114.3° |
| C1 | C2 | N4 | H2B | 116.2° | 114.3° |
| C2 | C1 | C3 | N4 | 0.0° | 23.7° |
| C1 | C2 | N4 | C5 | 180.0° | 137.5° |
| C2 | C1 | H1A | H1B | 129.7° | 131.6° |
| C1 | C2 | H2A | H2B | 130.1° | 131.8° |
| C2 | C1 | C3 | H3A | 116.2° | 90.6° |
| C2 | C1 | C3 | H3B | 116.2° | 138.0° |
| C1 | C3 | N4 | H3A | 116.2° | 114.3° |
| C1 | C3 | N4 | H3B | 116.2° | 114.3° |
| C1 | C3 | N4 | C5 | 180.0° | 137.6° |
| C3 | C1 | H1A | H1B | 129.7° | 131.7° |
| C3 | C1 | C2 | H2A | 116.2° | 138.0° |
| C3 | C1 | C2 | H2B | 116.2° | 90.6° |
| C1 | C3 | H3A | H3B | 130.1° | 131.7° |
| C2 | N4 | C3 | C5 | 179.9° | 112.9° |
| C2 | N4 | C5 | N23 | 0.0° | 0.2° |
| C2 | N4 | C5 | C6 | 180.0° | 180.0° |
| N4 | C2 | C1 | H1A | 116.4° | 138.1° |
| N4 | C2 | C1 | H1B | 116.3° | 90.7° |
| N4 | C2 | H2A | H2B | 130.1° | 131.7° |
| C2 | N4 | C3 | H3A | 116.2° | 89.6° |
| C2 | N4 | C3 | H3B | 116.2° | 139.0° |
| C3 | N4 | C5 | N23 | 179.9° | 99.1° |
| C3 | N4 | C5 | C6 | 0.1° | 80.7° |
| N4 | C3 | C1 | H1A | 116.4° | 138.1° |
| N4 | C3 | C1 | H1B | 116.4° | 90.6° |
| C3 | N4 | C2 | H2A | 116.2° | 139.0° |
| C3 | N4 | C2 | H2B | 116.2° | 89.6° |
| N4 | C3 | H3A | H3B | 130.2° | 131.8° |
| N4 | C5 | N23 | C6 | 180.0° | 179.8° |
| N4 | C5 | N23 | C12 | 179.9° | 179.7° |
| N4 | C5 | C6 | C7 | 0.1° | 0.1° |
| N4 | C5 | C6 | C10 | 180.0° | 180.0° |
| C5 | N4 | C2 | H2A | 63.8° | 108.2° |
| C5 | N4 | C2 | H2B | 63.8° | 23.2° |
| C5 | N4 | C3 | H3A | 63.8° | 23.3° |
| C5 | N4 | C3 | H3B | 63.9° | 108.1° |
| C5 | N23 | C12 | C13 | 180.0° | 179.8° |
| C5 | N23 | C12 | N11 | 0.1° | 0.5° |
| N23 | C5 | C6 | C7 | 180.0° | 179.7° |
| N23 | C5 | C6 | C10 | 0.0° | 0.2° |
| C12 | N23 | C5 | C6 | 0.0° | 0.5° |
| N23 | C12 | C13 | C22 | 66.2° | 48.3° |
| N23 | C12 | C13 | N11 | 179.9° | 179.8° |
| N23 | C12 | C13 | C14 | 113.9° | 131.9° |
| N23 | C12 | N11 | C10 | 0.1° | 0.2° |
| C5 | C6 | C7 | C10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C10 | N11 | 0.1° | 0.0° |
| C5 | C6 | C10 | S9 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 0.0° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.0° | 0.0° |
| C19 | C18 | C17 | C16 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.1° | 0.1° |
| C20 | C21 | C22 | C13 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.1° |
| C18 | C17 | C22 | C16 | 180.0° | 180.0° |
| C18 | C17 | C22 | C13 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 179.9° | 179.7° |
| C18 | C17 | C16 | H16 | 0.0° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C21 | C22 | C17 | C13 | 180.0° | 179.9° |
| C21 | C22 | C17 | C16 | 179.9° | 179.9° |
| C21 | C22 | C13 | C12 | 0.0° | 0.1° |
| C21 | C22 | C13 | C14 | 179.9° | 179.7° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C22 | C17 | C16 | N15 | 0.1° | 0.2° |
| C17 | C22 | C13 | C12 | 179.9° | 180.0° |
| C17 | C22 | C13 | C14 | 0.0° | 0.2° |
| C17 | C22 | C21 | H21 | 179.9° | 179.9° |
| C22 | C17 | C16 | H16 | 180.0° | 180.0° |
| C22 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C22 | C13 | 0.0° | 0.0° |
| C17 | C16 | N15 | H16 | 180.0° | 179.8° |
| C17 | C16 | N15 | C14 | 0.1° | 0.3° |
| C16 | C17 | C18 | H18 | 0.0° | 0.0° |
| C22 | C13 | C12 | C14 | 179.9° | 179.8° |
| C22 | C13 | C14 | N15 | 0.0° | 0.2° |
| C22 | C13 | C12 | N11 | 113.9° | 131.9° |
| C13 | C22 | C21 | H21 | 0.0° | 0.1° |
| C22 | C13 | C14 | H14 | 179.9° | 179.7° |
| C16 | N15 | C14 | C13 | 0.1° | 0.0° |
| C16 | N15 | C14 | H14 | 179.9° | 180.0° |
| C12 | C13 | C14 | N15 | 180.0° | 180.0° |
| C13 | C12 | N11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 0.0° | 0.0° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 66.0° | 47.8° |
| C14 | N15 | C16 | H16 | 179.9° | 179.9° |
| C12 | N11 | C10 | C6 | 0.1° | 0.1° |
| C12 | N11 | C10 | S9 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C10 | N11 | 179.9° | 180.0° |
| C7 | C6 | C10 | S9 | 0.0° | 0.0° |
| C6 | C7 | C8 | S9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C10 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C10 | N11 | S9 | 179.9° | 180.0° |
| C6 | C10 | S9 | C8 | 0.0° | 0.0° |
| C10 | C6 | C7 | H7 | 180.0° | 179.9° |
| C7 | C8 | S9 | C10 | 0.0° | 0.0° |
| C7 | C8 | S9 | H8 | 180.0° | 179.9° |
| N11 | C10 | S9 | C8 | 179.9° | 180.0° |
| C10 | S9 | C8 | H8 | 180.0° | 179.9° |
| S9 | C8 | C7 | H7 | 180.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H20 | C20 | C19 | H19 | 0.0° | 0.0° |
| H1A | C1 | C2 | H2A | 127.4° | 107.6° |
| H1A | C1 | C2 | H2B | 0.2° | 23.8° |
| H1A | C1 | C3 | H3A | 0.2° | 23.8° |
| H1A | C1 | C3 | H3B | 127.4° | 107.6° |
| H1B | C1 | C2 | H2A | 0.1° | 23.6° |
| H1B | C1 | C2 | H2B | 127.4° | 155.0° |
| H1B | C1 | C3 | H3A | 127.4° | 155.1° |
| H1B | C1 | C3 | H3B | 0.1° | 23.7° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
