A1JKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | C14 | sing | 1.48Å | 1.50Å | |
| C19 | C18 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | C15 | sing | 1.46Å | 1.43Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | N22 | sing | 1.33Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| N17 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | C1 | sing | 1.46Å | 21.78Å | |
| C1 | C3 | sing | 1.51Å | 0.00Å | |
| C3 | C4 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 0.00Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 0.00Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 0.00Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 0.00Å | |
| C9 | C10 | sing | 1.53Å | 0.00Å | |
| C9 | C11 | sing | 1.53Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C1 | H7 | sing | 1.09Å | 0.00Å | |
| C4 | H8 | sing | 1.08Å | 0.00Å | |
| C5 | H9 | sing | 1.08Å | 0.00Å | |
| C7 | H10 | sing | 1.08Å | 0.00Å | |
| C8 | H11 | sing | 1.08Å | 0.00Å | |
| C9 | H12 | sing | 1.09Å | 0.00Å | |
| C10 | H13 | sing | 1.09Å | 0.00Å | |
| C10 | H14 | sing | 1.09Å | 0.00Å | |
| C10 | H15 | sing | 1.09Å | 0.00Å | |
| C11 | H16 | sing | 1.09Å | 0.00Å | |
| C11 | H17 | sing | 1.09Å | 0.00Å | |
| C11 | H18 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 122.9° | 120.0° |
| O1 | C2 | C14 | 121.5° | 120.0° |
| N3 | C2 | C14 | 115.5° | 120.1° |
| C2 | N3 | H1 | 132.9° | 119.9° |
| C2 | N3 | C1 | 94.2° | 120.0° |
| C2 | C14 | C15 | 122.8° | 120.9° |
| C2 | C14 | N22 | 116.7° | 120.9° |
| C18 | C19 | C15 | 106.8° | 106.9° |
| C19 | C18 | N17 | 110.2° | 110.0° |
| C19 | C18 | H4 | 124.9° | 125.1° |
| C18 | C19 | H5 | 126.6° | 126.5° |
| C19 | C15 | C14 | 138.0° | 135.4° |
| C19 | C15 | C16 | 106.4° | 106.1° |
| C15 | C19 | H5 | 126.6° | 126.6° |
| C18 | N17 | C16 | 108.3° | 110.0° |
| N17 | C18 | H4 | 124.9° | 125.0° |
| C18 | N17 | H6 | 125.8° | 125.0° |
| C14 | C15 | C16 | 115.6° | 118.5° |
| C15 | C14 | N22 | 120.5° | 118.3° |
| C15 | C16 | N17 | 108.4° | 107.0° |
| C15 | C16 | N20 | 125.5° | 118.5° |
| C14 | N22 | C21 | 117.2° | 121.1° |
| N17 | C16 | N20 | 126.1° | 134.5° |
| C16 | N17 | H6 | 125.9° | 125.0° |
| N22 | C21 | N20 | 128.8° | 122.8° |
| N22 | C21 | H3 | 115.6° | 118.6° |
| C16 | N20 | C21 | 112.3° | 120.8° |
| N20 | C21 | H3 | 115.6° | 118.5° |
| H1 | N3 | C1 | 132.9° | 120.1° |
| N3 | C1 | C3 | 90.0° | 109.5° |
| N3 | C1 | H2 | 90.0° | 109.5° |
| N3 | C1 | H7 | 90.0° | 109.5° |
| C1 | C3 | C4 | 90.0° | 120.0° |
| C1 | C3 | C8 | 90.0° | 120.0° |
| C3 | C1 | H2 | 90.0° | 109.5° |
| C3 | C1 | H7 | 90.0° | 109.4° |
| C3 | C4 | C5 | 90.0° | 120.0° |
| C4 | C3 | C8 | 90.0° | 120.0° |
| C3 | C4 | H8 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 120.0° |
| C5 | C4 | H8 | 90.0° | 120.0° |
| C4 | C5 | H9 | 90.0° | 120.0° |
| C5 | C6 | C7 | 90.0° | 120.0° |
| C5 | C6 | C9 | 90.0° | 120.0° |
| C6 | C5 | H9 | 90.0° | 120.0° |
| C6 | C7 | C8 | 90.0° | 120.0° |
| C7 | C6 | C9 | 90.0° | 120.0° |
| C6 | C7 | H10 | 90.0° | 120.0° |
| C7 | C8 | C3 | 90.0° | 120.0° |
| C8 | C7 | H10 | 90.0° | 120.0° |
| C7 | C8 | H11 | 90.0° | 119.9° |
| C3 | C8 | H11 | 90.0° | 120.0° |
| C6 | C9 | C10 | 90.0° | 109.5° |
| C6 | C9 | C11 | 90.0° | 109.5° |
| C6 | C9 | H12 | 90.0° | 109.5° |
| C10 | C9 | C11 | 90.0° | 109.5° |
| C10 | C9 | H12 | 90.0° | 109.5° |
| C9 | C10 | H13 | 90.0° | 109.5° |
| C9 | C10 | H14 | 90.0° | 109.5° |
| C9 | C10 | H15 | 90.0° | 109.5° |
| C11 | C9 | H12 | 90.0° | 109.4° |
| C9 | C11 | H16 | 90.0° | 109.5° |
| C9 | C11 | H17 | 90.0° | 109.4° |
| C9 | C11 | H18 | 90.0° | 109.4° |
| H2 | C1 | H7 | 90.0° | 109.5° |
| H13 | C10 | H14 | 90.0° | 109.4° |
| H13 | C10 | H15 | 90.0° | 109.4° |
| H14 | C10 | H15 | 90.0° | 109.5° |
| H16 | C11 | H17 | 90.0° | 109.5° |
| H16 | C11 | H18 | 90.0° | 109.5° |
| H17 | C11 | H18 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C14 | 178.4° | 180.0° |
| O1 | C2 | C14 | C15 | 25.9° | 0.1° |
| O1 | C2 | C14 | N22 | 156.5° | 180.0° |
| O1 | C2 | N3 | H1 | 106.5° | 179.9° |
| O1 | C2 | N3 | C1 | 73.5° | 0.3° |
| N3 | C2 | C14 | C15 | 152.5° | 180.0° |
| N3 | C2 | C14 | N22 | 25.1° | 0.0° |
| C2 | N3 | H1 | C1 | 180.0° | 179.8° |
| C2 | N3 | C1 | C3 | 90.0° | 179.8° |
| C2 | N3 | C1 | H2 | 90.0° | 59.7° |
| C2 | N3 | C1 | H7 | 90.0° | 60.3° |
| C2 | C14 | C15 | C19 | 0.9° | 0.3° |
| C2 | C14 | C15 | N22 | 177.5° | 180.0° |
| C2 | C14 | C15 | C16 | 177.2° | 180.0° |
| C2 | C14 | N22 | C21 | 177.5° | 180.0° |
| C14 | C2 | N3 | H1 | 75.1° | 0.0° |
| C14 | C2 | N3 | C1 | 104.9° | 179.7° |
| C18 | C19 | C15 | H5 | 180.0° | 179.9° |
| C19 | C18 | N17 | H4 | 180.0° | 180.0° |
| C18 | C19 | C15 | C14 | 176.5° | 180.0° |
| C18 | C19 | C15 | C16 | 0.0° | 0.2° |
| C19 | C18 | N17 | C16 | 0.0° | 0.1° |
| C19 | C18 | N17 | H6 | 179.9° | 180.0° |
| C15 | C19 | C18 | N17 | 0.0° | 0.2° |
| C19 | C15 | C14 | C16 | 176.3° | 179.7° |
| C19 | C15 | C14 | N22 | 176.6° | 179.7° |
| C19 | C15 | C16 | N17 | 0.1° | 0.2° |
| C19 | C15 | C16 | N20 | 177.8° | 179.8° |
| C15 | C19 | C18 | H4 | 180.0° | 179.8° |
| C18 | N17 | C16 | C15 | 0.1° | 0.1° |
| C18 | N17 | C16 | H6 | 180.0° | 179.9° |
| C18 | N17 | C16 | N20 | 177.8° | 179.9° |
| N17 | C18 | C19 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 177.5° | 180.0° |
| C15 | C14 | N22 | C21 | 0.2° | 0.0° |
| C14 | C15 | C16 | N20 | 0.4° | 0.0° |
| C14 | C15 | C19 | H5 | 3.5° | 0.2° |
| C16 | C15 | C14 | N22 | 0.3° | 0.0° |
| C15 | C16 | N17 | N20 | 177.9° | 180.0° |
| C15 | C16 | N20 | C21 | 0.3° | 0.0° |
| C16 | C15 | C19 | H5 | 180.0° | 179.9° |
| C15 | C16 | N17 | H6 | 179.9° | 179.8° |
| C14 | N22 | C21 | N20 | 0.1° | 0.1° |
| C14 | N22 | C21 | H3 | 179.9° | 180.0° |
| N17 | C16 | N20 | C21 | 177.2° | 180.0° |
| C16 | N17 | C18 | H4 | 179.9° | 180.0° |
| N22 | C21 | N20 | C16 | 0.1° | 0.0° |
| N22 | C21 | N20 | H3 | 180.0° | 180.0° |
| C16 | N20 | C21 | H3 | 179.9° | 180.0° |
| N20 | C16 | N17 | H6 | 2.2° | 0.2° |
| H1 | N3 | C1 | C3 | 90.0° | 0.0° |
| H1 | N3 | C1 | H2 | 90.0° | 120.0° |
| H1 | N3 | C1 | H7 | 90.0° | 119.9° |
| H4 | C18 | C19 | H5 | 0.1° | 0.0° |
| H4 | C18 | N17 | H6 | 0.1° | 0.1° |
| N3 | C1 | C3 | H2 | 90.0° | 120.1° |
| N3 | C1 | C3 | H7 | 90.0° | 120.0° |
| N3 | C1 | C3 | C4 | 90.0° | 90.0° |
| N3 | C1 | C3 | C8 | 90.0° | 90.2° |
| N3 | C1 | H2 | H7 | 90.0° | 120.0° |
| C1 | C3 | C4 | C8 | 90.0° | 179.8° |
| C1 | C3 | C4 | C5 | 90.0° | 180.0° |
| C1 | C3 | C8 | C7 | 90.0° | 179.7° |
| C3 | C1 | H2 | H7 | 90.0° | 119.9° |
| C1 | C3 | C4 | H8 | 90.0° | 0.0° |
| C1 | C3 | C8 | H11 | 90.0° | 0.3° |
| C3 | C4 | C5 | H8 | 90.0° | 180.0° |
| C3 | C4 | C5 | C6 | 90.0° | 0.0° |
| C4 | C3 | C8 | C7 | 90.0° | 0.5° |
| C4 | C3 | C1 | H2 | 90.0° | 30.1° |
| C4 | C3 | C1 | H7 | 90.0° | 150.0° |
| C3 | C4 | C5 | H9 | 90.0° | 180.0° |
| C4 | C3 | C8 | H11 | 90.0° | 180.0° |
| C4 | C5 | C6 | H9 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.0° |
| C5 | C4 | C3 | C8 | 90.0° | 0.3° |
| C4 | C5 | C6 | C9 | 90.0° | 179.9° |
| C5 | C6 | C7 | C9 | 90.0° | 179.9° |
| C5 | C6 | C7 | C8 | 90.0° | 0.3° |
| C5 | C6 | C9 | C10 | 90.0° | 120.0° |
| C5 | C6 | C9 | C11 | 90.0° | 120.0° |
| C6 | C5 | C4 | H8 | 90.0° | 180.0° |
| C5 | C6 | C7 | H10 | 90.0° | 179.9° |
| C5 | C6 | C9 | H12 | 90.0° | 0.0° |
| C6 | C7 | C8 | H10 | 90.0° | 179.8° |
| C6 | C7 | C8 | C3 | 90.0° | 0.5° |
| C7 | C6 | C9 | C10 | 90.0° | 60.0° |
| C7 | C6 | C9 | C11 | 90.0° | 60.0° |
| C7 | C6 | C5 | H9 | 90.0° | 180.0° |
| C6 | C7 | C8 | H11 | 90.0° | 180.0° |
| C7 | C6 | C9 | H12 | 90.0° | 179.9° |
| C7 | C8 | C3 | H11 | 90.0° | 179.5° |
| C8 | C7 | C6 | C9 | 90.0° | 179.8° |
| C8 | C3 | C1 | H2 | 90.0° | 149.7° |
| C8 | C3 | C1 | H7 | 90.0° | 29.7° |
| C8 | C3 | C4 | H8 | 90.0° | 179.7° |
| C3 | C8 | C7 | H10 | 90.0° | 179.7° |
| C6 | C9 | C10 | C11 | 90.0° | 120.0° |
| C6 | C9 | C10 | H12 | 90.0° | 120.0° |
| C6 | C9 | C11 | H12 | 90.0° | 120.0° |
| C9 | C6 | C5 | H9 | 90.0° | 0.1° |
| C9 | C6 | C7 | H10 | 90.0° | 0.0° |
| C6 | C9 | C10 | H13 | 90.0° | 60.0° |
| C6 | C9 | C10 | H14 | 90.0° | 60.0° |
| C6 | C9 | C10 | H15 | 90.0° | 180.0° |
| C6 | C9 | C11 | H16 | 90.0° | 60.0° |
| C6 | C9 | C11 | H17 | 90.0° | 180.0° |
| C6 | C9 | C11 | H18 | 90.0° | 60.0° |
| C10 | C9 | C11 | H12 | 90.0° | 120.0° |
| C9 | C10 | H13 | H14 | 90.0° | 120.0° |
| C9 | C10 | H13 | H15 | 90.0° | 120.1° |
| C9 | C10 | H14 | H15 | 90.0° | 120.1° |
| C10 | C9 | C11 | H16 | 90.0° | 180.0° |
| C10 | C9 | C11 | H17 | 90.0° | 59.9° |
| C10 | C9 | C11 | H18 | 90.0° | 60.0° |
| C11 | C9 | C10 | H13 | 90.0° | 180.0° |
| C11 | C9 | C10 | H14 | 90.0° | 60.1° |
| C11 | C9 | C10 | H15 | 90.0° | 60.0° |
| C9 | C11 | H16 | H17 | 90.0° | 120.0° |
| C9 | C11 | H16 | H18 | 90.0° | 119.9° |
| C9 | C11 | H17 | H18 | 90.0° | 119.9° |
| H8 | C4 | C5 | H9 | 90.0° | 0.0° |
| H10 | C7 | C8 | H11 | 90.0° | 0.2° |
| H12 | C9 | C10 | H13 | 90.0° | 60.1° |
| H12 | C9 | C10 | H14 | 90.0° | 180.0° |
| H12 | C9 | C10 | H15 | 90.0° | 59.9° |
| H12 | C9 | C11 | H16 | 90.0° | 60.0° |
| H12 | C9 | C11 | H17 | 90.0° | 60.0° |
| H12 | C9 | C11 | H18 | 90.0° | 180.0° |
| H13 | C10 | H14 | H15 | 90.0° | 119.9° |
| H16 | C11 | H17 | H18 | 90.0° | 120.1° |
