0DJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.22Å | 1.30Å | |
| N20 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | C16 | sing | 1.48Å | 1.64Å | |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.40Å | 1.52Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.31Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | N6 | doub | 1.32Å | 1.42Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.40Å | |
| C5 | N9 | sing | 1.39Å | 1.35Å | |
| N7 | C10 | sing | 1.46Å | 1.43Å | |
| N7 | C8 | sing | 1.35Å | 1.34Å | |
| N9 | C8 | sing | 1.35Å | 1.38Å | |
| C8 | O11 | doub | 1.22Å | 1.25Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å | |
| N20 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | N20 | 130.0° | 120.0° |
| O19 | C18 | C16 | 117.1° | 120.0° |
| N20 | C18 | C16 | 112.9° | 120.0° |
| C18 | N20 | H11 | 120.0° | 120.0° |
| C18 | N20 | H12 | 120.0° | 120.0° |
| C18 | C16 | C15 | 119.0° | 120.1° |
| C18 | C16 | C17 | 114.6° | 120.1° |
| C15 | C16 | C17 | 126.4° | 119.8° |
| C16 | C15 | C14 | 120.5° | 120.1° |
| C16 | C15 | H9 | 119.7° | 119.9° |
| C16 | C17 | C12 | 114.0° | 119.8° |
| C16 | C17 | H10 | 123.0° | 120.1° |
| C15 | C14 | C13 | 114.4° | 120.3° |
| C15 | C14 | H8 | 122.8° | 119.9° |
| C14 | C15 | H9 | 119.8° | 120.0° |
| C17 | C12 | C13 | 122.8° | 119.8° |
| C17 | C12 | C2 | 115.9° | 120.1° |
| C12 | C17 | H10 | 123.0° | 120.1° |
| C14 | C13 | C12 | 121.8° | 120.2° |
| C14 | C13 | H7 | 119.1° | 119.9° |
| C13 | C14 | H8 | 122.8° | 119.9° |
| C13 | C12 | C2 | 121.3° | 120.1° |
| C12 | C13 | H7 | 119.1° | 119.9° |
| C12 | C2 | C3 | 112.3° | 120.4° |
| C12 | C2 | C1 | 122.5° | 120.5° |
| C3 | C2 | C1 | 125.2° | 119.1° |
| C2 | C3 | C4 | 105.3° | 118.2° |
| C2 | C3 | H2 | 127.4° | 121.0° |
| C2 | C1 | N6 | 129.1° | 121.0° |
| C2 | C1 | H1 | 115.4° | 119.5° |
| C3 | C4 | C5 | 127.9° | 119.5° |
| C3 | C4 | N7 | 125.6° | 133.6° |
| C4 | C3 | H2 | 127.3° | 120.9° |
| C1 | N6 | C5 | 109.0° | 121.8° |
| N6 | C1 | H1 | 115.5° | 119.5° |
| N6 | C5 | C4 | 123.3° | 120.5° |
| N6 | C5 | N9 | 126.9° | 132.9° |
| C5 | C4 | N7 | 106.6° | 107.0° |
| C4 | C5 | N9 | 109.8° | 106.6° |
| C4 | N7 | C10 | 132.5° | 126.0° |
| C4 | N7 | C8 | 104.8° | 108.2° |
| C5 | N9 | C8 | 104.3° | 108.6° |
| C5 | N9 | H3 | 127.8° | 125.7° |
| C10 | N7 | C8 | 122.5° | 125.9° |
| N7 | C10 | H4 | 109.5° | 109.5° |
| N7 | C10 | H5 | 109.4° | 109.5° |
| N7 | C10 | H6 | 109.4° | 109.5° |
| N7 | C8 | N9 | 114.4° | 109.7° |
| N7 | C8 | O11 | 129.3° | 125.1° |
| N9 | C8 | O11 | 116.3° | 125.2° |
| C8 | N9 | H3 | 127.9° | 125.7° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H11 | N20 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | N20 | C16 | 176.0° | 180.0° |
| O19 | C18 | C16 | C15 | 152.4° | 180.0° |
| O19 | C18 | C16 | C17 | 27.7° | 0.2° |
| O19 | C18 | N20 | H11 | 0.0° | 180.0° |
| O19 | C18 | N20 | H12 | 180.0° | 0.1° |
| N20 | C18 | C16 | C15 | 24.2° | 0.0° |
| N20 | C18 | C16 | C17 | 155.7° | 179.7° |
| C18 | N20 | H11 | H12 | 180.0° | 179.9° |
| C18 | C16 | C15 | C17 | 179.9° | 179.7° |
| C18 | C16 | C15 | C14 | 179.6° | 179.9° |
| C18 | C16 | C17 | C12 | 179.0° | 179.7° |
| C18 | C16 | C15 | H9 | 0.4° | 0.0° |
| C18 | C16 | C17 | H10 | 1.0° | 0.3° |
| C16 | C18 | N20 | H11 | 176.0° | 0.0° |
| C16 | C18 | N20 | H12 | 3.9° | 180.0° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 1.1° | 0.6° |
| C16 | C15 | C14 | C13 | 1.4° | 0.1° |
| C16 | C15 | C14 | H8 | 178.6° | 180.0° |
| C15 | C16 | C17 | H10 | 178.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.4° |
| C16 | C17 | C12 | H10 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 1.4° | 0.6° |
| C16 | C17 | C12 | C2 | 178.3° | 179.7° |
| C17 | C16 | C15 | H9 | 179.7° | 179.7° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | H7 | 178.9° | 180.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.3° |
| C17 | C12 | C13 | C2 | 179.7° | 179.7° |
| C17 | C12 | C2 | C3 | 139.9° | 179.8° |
| C17 | C12 | C2 | C1 | 39.2° | 0.3° |
| C17 | C12 | C13 | H7 | 179.7° | 179.7° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C2 | 179.4° | 180.0° |
| C13 | C14 | C15 | H9 | 178.6° | 180.0° |
| C13 | C12 | C2 | C3 | 39.8° | 0.0° |
| C13 | C12 | C2 | C1 | 141.1° | 180.0° |
| C12 | C13 | C14 | H8 | 178.9° | 180.0° |
| C13 | C12 | C17 | H10 | 178.6° | 179.9° |
| C12 | C2 | C3 | C1 | 179.1° | 180.0° |
| C12 | C2 | C3 | C4 | 176.5° | 180.0° |
| C12 | C2 | C1 | N6 | 178.8° | 180.0° |
| C12 | C2 | C1 | H1 | 1.2° | 0.2° |
| C12 | C2 | C3 | H2 | 3.5° | 0.0° |
| C2 | C12 | C13 | H7 | 0.6° | 0.0° |
| C2 | C12 | C17 | H10 | 1.7° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | N6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 4.7° | 0.1° |
| C2 | C3 | C4 | N7 | 175.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 4.4° | 0.1° |
| C2 | C1 | N6 | H1 | 180.0° | 179.8° |
| C2 | C1 | N6 | C5 | 4.6° | 0.0° |
| C1 | C2 | C3 | H2 | 175.6° | 180.0° |
| C3 | C4 | C5 | N6 | 0.7° | 0.0° |
| C3 | C4 | C5 | N7 | 179.8° | 179.9° |
| C3 | C4 | C5 | N9 | 179.9° | 180.0° |
| C3 | C4 | N7 | C10 | 3.3° | 0.1° |
| C3 | C4 | N7 | C8 | 178.1° | 180.0° |
| C1 | N6 | C5 | C4 | 4.1° | 0.0° |
| C1 | N6 | C5 | N9 | 175.0° | 180.0° |
| N6 | C5 | C4 | N9 | 179.3° | 180.0° |
| N6 | C5 | C4 | N7 | 179.5° | 180.0° |
| N6 | C5 | N9 | C8 | 177.6° | 180.0° |
| C5 | N6 | C1 | H1 | 175.4° | 179.8° |
| N6 | C5 | N9 | H3 | 2.4° | 0.1° |
| C5 | C4 | N7 | C10 | 176.8° | 180.0° |
| C5 | C4 | N7 | C8 | 2.1° | 0.1° |
| C4 | C5 | N9 | C8 | 1.7° | 0.0° |
| C5 | C4 | C3 | H2 | 175.2° | 180.0° |
| C4 | C5 | N9 | H3 | 178.3° | 179.9° |
| N7 | C4 | C5 | N9 | 0.2° | 0.0° |
| C4 | N7 | C10 | C8 | 174.0° | 179.9° |
| C4 | N7 | C8 | N9 | 3.4° | 0.1° |
| C4 | N7 | C8 | O11 | 175.9° | 180.0° |
| N7 | C4 | C3 | H2 | 4.6° | 0.1° |
| C4 | N7 | C10 | H4 | 180.0° | 90.0° |
| C4 | N7 | C10 | H5 | 60.0° | 149.9° |
| C4 | N7 | C10 | H6 | 60.0° | 29.9° |
| C5 | N9 | C8 | N7 | 3.2° | 0.0° |
| C5 | N9 | C8 | H3 | 180.0° | 179.9° |
| C5 | N9 | C8 | O11 | 176.2° | 180.0° |
| C10 | N7 | C8 | N9 | 178.8° | 180.0° |
| C10 | N7 | C8 | O11 | 0.5° | 0.1° |
| N7 | C10 | H4 | H5 | 120.0° | 120.1° |
| N7 | C10 | H4 | H6 | 120.0° | 120.0° |
| N7 | C10 | H5 | H6 | 120.0° | 120.0° |
| N7 | C8 | N9 | O11 | 179.4° | 180.0° |
| N7 | C8 | N9 | H3 | 176.8° | 180.0° |
| C8 | N7 | C10 | H4 | 6.0° | 90.1° |
| C8 | N7 | C10 | H5 | 114.0° | 30.0° |
| C8 | N7 | C10 | H6 | 126.0° | 150.0° |
| O11 | C8 | N9 | H3 | 3.8° | 0.1° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | C14 | H8 | 1.1° | 0.0° |
| H8 | C14 | C15 | H9 | 1.4° | 0.0° |
