0U0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.41Å | Aromatic |
| N3 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.24Å | Aromatic |
| N2 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.23Å | Aromatic |
| N8 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N9 | C12 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N4 | sing | 1.39Å | 1.34Å | |
| C5 | C7 | sing | 1.47Å | 1.40Å | |
| C11 | N4 | sing | 1.40Å | 1.34Å | |
| C11 | C13 | sing | 1.40Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.33Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| N11 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N10 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N7 | sing | 1.39Å | 1.35Å | |
| N6 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N7 | sing | 1.39Å | 1.34Å | |
| C9 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C18 | sing | 1.51Å | 1.52Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| N7 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 118.4° | 120.2° |
| C1 | C4 | C3 | 117.6° | 119.2° |
| C4 | C1 | H10 | 120.8° | 119.9° |
| C1 | C4 | H11 | 121.2° | 120.4° |
| C1 | C2 | N1 | 120.9° | 120.8° |
| C1 | C2 | H9 | 119.5° | 119.6° |
| C2 | C1 | H10 | 120.8° | 119.9° |
| C4 | C3 | N3 | 131.9° | 132.1° |
| C4 | C3 | N2 | 118.8° | 119.1° |
| C3 | C4 | H11 | 121.2° | 120.5° |
| C2 | N1 | N2 | 122.7° | 120.6° |
| N1 | C2 | H9 | 119.5° | 119.5° |
| N3 | C3 | N2 | 109.3° | 108.7° |
| C3 | N3 | C6 | 108.9° | 109.6° |
| C3 | N2 | N1 | 121.6° | 120.1° |
| C3 | N2 | C5 | 105.1° | 107.2° |
| N3 | C6 | C5 | 109.5° | 108.0° |
| N3 | C6 | N4 | 126.3° | 126.0° |
| N1 | N2 | C5 | 133.3° | 132.7° |
| N2 | C5 | C6 | 107.2° | 106.5° |
| N2 | C5 | C7 | 127.7° | 126.7° |
| N9 | N8 | C11 | 108.2° | 108.2° |
| N8 | N9 | C12 | 109.5° | 108.0° |
| N8 | N9 | H15 | 125.2° | 126.0° |
| N8 | C11 | N4 | 126.4° | 125.9° |
| N8 | C11 | C13 | 109.4° | 108.0° |
| N9 | C12 | C13 | 108.2° | 107.8° |
| N9 | C12 | H14 | 125.9° | 126.1° |
| C12 | N9 | H15 | 125.2° | 126.0° |
| C5 | C6 | N4 | 124.2° | 126.0° |
| C6 | C5 | C7 | 125.1° | 126.8° |
| C6 | N4 | C11 | 124.2° | 120.0° |
| C6 | N4 | H12 | 117.9° | 120.0° |
| C5 | C7 | C8 | 122.2° | 120.5° |
| C5 | C7 | N6 | 119.0° | 120.5° |
| N4 | C11 | C13 | 124.1° | 126.0° |
| C11 | N4 | H12 | 117.9° | 120.0° |
| C11 | C13 | C12 | 104.6° | 107.9° |
| C11 | C13 | H13 | 127.7° | 126.0° |
| C12 | C13 | H13 | 127.7° | 126.0° |
| C13 | C12 | H14 | 125.9° | 126.1° |
| C16 | C17 | N11 | 119.6° | 120.1° |
| C17 | C16 | N10 | 119.9° | 120.2° |
| C17 | C16 | H2 | 120.1° | 119.9° |
| C16 | C17 | H3 | 120.2° | 119.9° |
| C17 | N11 | C14 | 120.8° | 119.9° |
| N11 | C17 | H3 | 120.2° | 120.0° |
| C16 | N10 | C15 | 120.8° | 120.1° |
| N10 | C16 | H2 | 120.0° | 119.9° |
| N11 | C14 | C15 | 118.7° | 119.8° |
| N11 | C14 | N7 | 122.7° | 120.1° |
| C8 | C7 | N6 | 118.9° | 118.9° |
| C7 | C8 | C9 | 119.4° | 118.2° |
| C7 | C8 | H5 | 120.3° | 121.0° |
| C7 | N6 | C10 | 121.0° | 120.8° |
| C8 | C9 | N7 | 123.0° | 120.5° |
| C8 | C9 | N5 | 118.8° | 119.0° |
| C9 | C8 | H5 | 120.3° | 120.8° |
| N10 | C15 | C14 | 120.2° | 119.8° |
| N10 | C15 | H1 | 119.9° | 120.1° |
| C15 | C14 | N7 | 118.6° | 120.1° |
| C14 | C15 | H1 | 119.9° | 120.0° |
| C14 | N7 | C9 | 127.4° | 120.0° |
| C14 | N7 | H4 | 116.3° | 120.0° |
| N6 | C10 | N5 | 121.1° | 122.0° |
| N6 | C10 | C18 | 118.7° | 119.0° |
| N7 | C9 | N5 | 118.2° | 120.5° |
| C9 | N7 | H4 | 116.3° | 119.9° |
| C9 | N5 | C10 | 120.9° | 121.1° |
| N5 | C10 | C18 | 120.2° | 119.0° |
| C10 | C18 | H6 | 109.5° | 109.4° |
| C10 | C18 | H7 | 109.5° | 109.5° |
| C10 | C18 | H8 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H8 | 109.4° | 109.4° |
| H7 | C18 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | H10 | 180.0° | 179.9° |
| C1 | C4 | C3 | H11 | 180.0° | 180.0° |
| C4 | C1 | C2 | N1 | 0.2° | 0.1° |
| C1 | C4 | C3 | N3 | 179.9° | 179.9° |
| C1 | C4 | C3 | N2 | 0.0° | 0.0° |
| C4 | C1 | C2 | H9 | 179.8° | 180.0° |
| C2 | C1 | C4 | C3 | 0.1° | 0.0° |
| C1 | C2 | N1 | H9 | 180.0° | 179.9° |
| C1 | C2 | N1 | N2 | 0.1° | 0.1° |
| C2 | C1 | C4 | H11 | 179.9° | 180.0° |
| C4 | C3 | N3 | N2 | 180.0° | 179.9° |
| C4 | C3 | N3 | C6 | 180.0° | 179.7° |
| C4 | C3 | N2 | N1 | 0.0° | 0.0° |
| C4 | C3 | N2 | C5 | 180.0° | 179.9° |
| C3 | C4 | C1 | H10 | 179.9° | 179.9° |
| C2 | N1 | N2 | C3 | 0.1° | 0.1° |
| C2 | N1 | N2 | C5 | 180.0° | 180.0° |
| N1 | C2 | C1 | H10 | 179.8° | 180.0° |
| N3 | C3 | N2 | N1 | 180.0° | 179.9° |
| N3 | C3 | N2 | C5 | 0.0° | 0.0° |
| C3 | N3 | C6 | C5 | 0.0° | 0.4° |
| C3 | N3 | C6 | N4 | 179.8° | 180.0° |
| N3 | C3 | C4 | H11 | 0.0° | 0.1° |
| N2 | C3 | N3 | C6 | 0.0° | 0.3° |
| C3 | N2 | N1 | C5 | 179.9° | 179.9° |
| C3 | N2 | C5 | C6 | 0.0° | 0.3° |
| C3 | N2 | C5 | C7 | 179.9° | 180.0° |
| N2 | C3 | C4 | H11 | 180.0° | 180.0° |
| N3 | C6 | C5 | N2 | 0.1° | 0.4° |
| N3 | C6 | C5 | N4 | 179.9° | 179.6° |
| N3 | C6 | C5 | C7 | 179.9° | 179.8° |
| N3 | C6 | N4 | C11 | 0.4° | 0.0° |
| N3 | C6 | N4 | H12 | 179.6° | 180.0° |
| N1 | N2 | C5 | C6 | 180.0° | 179.6° |
| N1 | N2 | C5 | C7 | 0.2° | 0.1° |
| N2 | N1 | C2 | H9 | 179.9° | 180.0° |
| N2 | C5 | C6 | C7 | 179.8° | 179.8° |
| N2 | C5 | C6 | N4 | 179.8° | 180.0° |
| N2 | C5 | C7 | C8 | 7.4° | 25.0° |
| N2 | C5 | C7 | N6 | 172.7° | 154.9° |
| N8 | N9 | C12 | H15 | 180.0° | 179.8° |
| N9 | N8 | C11 | N4 | 179.9° | 179.9° |
| N9 | N8 | C11 | C13 | 0.1° | 0.3° |
| N8 | N9 | C12 | C13 | 0.2° | 0.3° |
| N8 | N9 | C12 | H14 | 179.8° | 179.8° |
| C11 | N8 | N9 | C12 | 0.2° | 0.4° |
| N8 | C11 | N4 | C6 | 8.0° | 179.7° |
| N8 | C11 | N4 | C13 | 179.8° | 179.8° |
| N8 | C11 | C13 | C12 | 0.0° | 0.2° |
| N8 | C11 | N4 | H12 | 172.0° | 0.3° |
| N8 | C11 | C13 | H13 | 180.0° | 179.7° |
| C11 | N8 | N9 | H15 | 179.8° | 179.9° |
| N9 | C12 | C13 | C11 | 0.1° | 0.1° |
| N9 | C12 | C13 | H14 | 180.0° | 180.0° |
| N9 | C12 | C13 | H13 | 179.9° | 180.0° |
| C5 | C6 | N4 | C11 | 179.5° | 179.5° |
| C6 | C5 | C7 | C8 | 172.8° | 154.7° |
| C6 | C5 | C7 | N6 | 7.1° | 25.4° |
| C5 | C6 | N4 | H12 | 0.5° | 0.5° |
| N4 | C6 | C5 | C7 | 0.0° | 0.3° |
| C6 | N4 | C11 | H12 | 180.0° | 180.0° |
| C6 | N4 | C11 | C13 | 172.3° | 0.0° |
| C5 | C7 | C8 | N6 | 179.9° | 180.0° |
| C5 | C7 | C8 | C9 | 179.7° | 179.9° |
| C5 | C7 | N6 | C10 | 179.9° | 179.7° |
| C5 | C7 | C8 | H5 | 0.3° | 0.1° |
| N4 | C11 | C13 | C12 | 179.8° | 180.0° |
| N4 | C11 | C13 | H13 | 0.2° | 0.1° |
| C11 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C11 | N4 | H12 | 7.7° | 179.9° |
| C11 | C13 | C12 | H14 | 179.9° | 180.0° |
| C13 | C12 | N9 | H15 | 179.8° | 180.0° |
| C16 | C17 | N11 | H3 | 180.0° | 179.9° |
| C17 | C16 | N10 | H2 | 180.0° | 180.0° |
| C16 | C17 | N11 | C14 | 0.2° | 0.4° |
| C17 | C16 | N10 | C15 | 0.1° | 0.1° |
| N11 | C17 | C16 | N10 | 0.1° | 0.0° |
| C17 | N11 | C14 | C15 | 0.0° | 0.6° |
| C17 | N11 | C14 | N7 | 180.0° | 179.9° |
| N11 | C17 | C16 | H2 | 179.9° | 180.0° |
| C16 | N10 | C15 | C14 | 0.2° | 0.2° |
| C16 | N10 | C15 | H1 | 179.8° | 180.0° |
| N10 | C16 | C17 | H3 | 179.9° | 179.9° |
| N11 | C14 | C15 | N10 | 0.2° | 0.6° |
| N11 | C14 | C15 | N7 | 180.0° | 179.4° |
| N11 | C14 | N7 | C9 | 1.6° | 4.6° |
| N11 | C14 | C15 | H1 | 179.8° | 179.6° |
| C14 | N11 | C17 | H3 | 179.8° | 179.7° |
| N11 | C14 | N7 | H4 | 178.4° | 175.4° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | N6 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | N7 | 179.7° | 180.0° |
| C7 | C8 | C9 | N5 | 0.7° | 0.3° |
| N6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | N6 | C10 | N5 | 0.2° | 0.3° |
| C7 | N6 | C10 | C18 | 179.9° | 179.7° |
| N6 | C7 | C8 | H5 | 179.6° | 179.9° |
| C8 | C9 | N7 | C14 | 19.7° | 174.7° |
| C8 | C9 | N7 | N5 | 179.0° | 179.7° |
| C8 | C9 | N5 | C10 | 0.5° | 0.3° |
| C8 | C9 | N7 | H4 | 160.3° | 5.3° |
| N10 | C15 | C14 | H1 | 180.0° | 179.8° |
| N10 | C15 | C14 | N7 | 179.8° | 180.0° |
| C15 | N10 | C16 | H2 | 179.9° | 180.0° |
| C15 | C14 | N7 | C9 | 178.4° | 174.8° |
| C15 | C14 | N7 | H4 | 1.6° | 5.1° |
| C14 | N7 | C9 | H4 | 180.0° | 179.9° |
| C14 | N7 | C9 | N5 | 161.3° | 5.0° |
| N7 | C14 | C15 | H1 | 0.2° | 0.2° |
| N6 | C10 | N5 | C9 | 0.1° | 0.0° |
| N6 | C10 | N5 | C18 | 179.8° | 180.0° |
| N6 | C10 | C18 | H6 | 0.0° | 90.0° |
| N6 | C10 | C18 | H7 | 120.0° | 30.0° |
| N6 | C10 | C18 | H8 | 120.0° | 150.1° |
| N7 | C9 | N5 | C10 | 179.6° | 180.0° |
| N7 | C9 | C8 | H5 | 0.3° | 0.1° |
| C9 | N5 | C10 | C18 | 179.7° | 180.0° |
| N5 | C9 | N7 | H4 | 18.7° | 175.1° |
| N5 | C9 | C8 | H5 | 179.4° | 179.8° |
| N5 | C10 | C18 | H6 | 179.8° | 90.0° |
| N5 | C10 | C18 | H7 | 59.7° | 150.0° |
| N5 | C10 | C18 | H8 | 60.2° | 30.0° |
| C10 | C18 | H6 | H7 | 120.0° | 120.0° |
| C10 | C18 | H6 | H8 | 120.0° | 119.9° |
| C10 | C18 | H7 | H8 | 120.0° | 120.0° |
| H2 | C16 | C17 | H3 | 0.1° | 0.0° |
| H6 | C18 | H7 | H8 | 120.0° | 120.0° |
| H9 | C2 | C1 | H10 | 0.2° | 0.1° |
| H10 | C1 | C4 | H11 | 0.1° | 0.0° |
| H13 | C13 | C12 | H14 | 0.1° | 0.0° |
| H14 | C12 | N9 | H15 | 0.2° | 0.0° |
