1Q4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.22Å | 1.23Å | |
| N12 | C11 | doub | 1.32Å | 1.31Å | Aromatic |
| N12 | C7 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.47Å | |
| C5 | N3 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| N10 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C1 | sing | 1.46Å | 1.46Å | |
| C9 | N13 | sing | 1.38Å | 1.38Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | C14 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | doub | 1.35Å | 1.34Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | C7 | 121.0° | 120.5° |
| O6 | C5 | N3 | 120.9° | 120.4° |
| C11 | N12 | C7 | 121.4° | 120.3° |
| N12 | C11 | N10 | 122.6° | 122.9° |
| N12 | C11 | H4 | 118.7° | 118.6° |
| N12 | C7 | C5 | 122.7° | 122.8° |
| N12 | C7 | C8 | 118.7° | 119.1° |
| C11 | N10 | C9 | 121.3° | 121.4° |
| N10 | C11 | H4 | 118.7° | 118.6° |
| C7 | C5 | N3 | 118.1° | 119.1° |
| C5 | C7 | C8 | 118.6° | 118.2° |
| C5 | N3 | C2 | 122.5° | 122.3° |
| C5 | N3 | H2 | 118.7° | 118.9° |
| C7 | C8 | C9 | 117.8° | 118.4° |
| C7 | C8 | C1 | 119.1° | 118.7° |
| N10 | C9 | C8 | 118.2° | 118.0° |
| N10 | C9 | N13 | 120.6° | 121.0° |
| N3 | C2 | C1 | 123.1° | 122.3° |
| N3 | C2 | H3 | 118.5° | 118.8° |
| C2 | N3 | H2 | 118.8° | 118.8° |
| C9 | C8 | C1 | 123.0° | 122.8° |
| C8 | C9 | N13 | 121.2° | 121.0° |
| C8 | C1 | C2 | 118.6° | 119.3° |
| C8 | C1 | H1 | 120.7° | 120.3° |
| C9 | N13 | C14 | 120.4° | 120.0° |
| C9 | N13 | H5 | 106.7° | 120.0° |
| C18 | C19 | C14 | 111.2° | 109.5° |
| C19 | C18 | C17 | 107.4° | 109.5° |
| C19 | C18 | H13 | 110.0° | 109.5° |
| C19 | C18 | H14 | 110.0° | 109.5° |
| C18 | C19 | H15 | 109.0° | 109.5° |
| C18 | C19 | H16 | 109.0° | 109.5° |
| C19 | C14 | N13 | 108.8° | 109.5° |
| C19 | C14 | C15 | 111.0° | 109.5° |
| C19 | C14 | H6 | 109.3° | 109.4° |
| C14 | C19 | H15 | 109.0° | 109.4° |
| C14 | C19 | H16 | 109.1° | 109.5° |
| C2 | C1 | H1 | 120.7° | 120.3° |
| C1 | C2 | H3 | 118.5° | 118.9° |
| C18 | C17 | C16 | 107.2° | 109.5° |
| C18 | C17 | H11 | 110.0° | 109.5° |
| C18 | C17 | H12 | 110.0° | 109.4° |
| C17 | C18 | H13 | 110.0° | 109.4° |
| C17 | C18 | H14 | 110.0° | 109.5° |
| N13 | C14 | C15 | 108.2° | 109.5° |
| C14 | N13 | H5 | 106.7° | 119.9° |
| N13 | C14 | H6 | 110.2° | 109.4° |
| C14 | C15 | C16 | 111.0° | 109.5° |
| C15 | C14 | H6 | 109.4° | 109.4° |
| C14 | C15 | H7 | 109.1° | 109.5° |
| C14 | C15 | H8 | 109.1° | 109.4° |
| C15 | C16 | C17 | 110.9° | 109.5° |
| C16 | C15 | H7 | 109.1° | 109.5° |
| C16 | C15 | H8 | 109.1° | 109.5° |
| C15 | C16 | H9 | 109.1° | 109.5° |
| C15 | C16 | H10 | 109.1° | 109.5° |
| C17 | C16 | H9 | 109.1° | 109.4° |
| C17 | C16 | H10 | 109.1° | 109.4° |
| C16 | C17 | H11 | 110.0° | 109.5° |
| C16 | C17 | H12 | 110.0° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | C7 | N12 | 0.8° | 0.2° |
| O6 | C5 | C7 | N3 | 179.9° | 179.8° |
| O6 | C5 | C7 | C8 | 179.4° | 180.0° |
| O6 | C5 | N3 | C2 | 179.1° | 179.8° |
| O6 | C5 | N3 | H2 | 0.9° | 0.1° |
| N12 | C11 | N10 | H4 | 180.0° | 179.8° |
| C11 | N12 | C7 | C5 | 179.8° | 179.8° |
| C11 | N12 | C7 | C8 | 0.5° | 0.4° |
| N12 | C11 | N10 | C9 | 0.9° | 0.2° |
| C7 | N12 | C11 | N10 | 0.2° | 0.4° |
| N12 | C7 | C5 | C8 | 179.7° | 179.8° |
| N12 | C7 | C5 | N3 | 179.3° | 180.0° |
| N12 | C7 | C8 | C9 | 0.6° | 0.3° |
| N12 | C7 | C8 | C1 | 179.9° | 179.7° |
| C7 | N12 | C11 | H4 | 179.8° | 179.8° |
| C11 | N10 | C9 | C8 | 0.7° | 0.0° |
| C11 | N10 | C9 | N13 | 179.1° | 179.9° |
| C7 | C5 | N3 | C2 | 0.8° | 0.1° |
| C5 | C7 | C8 | C9 | 179.6° | 179.9° |
| C5 | C7 | C8 | C1 | 0.3° | 0.5° |
| C7 | C5 | N3 | H2 | 179.2° | 180.0° |
| N3 | C5 | C7 | C8 | 0.5° | 0.2° |
| C5 | N3 | C2 | H2 | 180.0° | 179.9° |
| C5 | N3 | C2 | C1 | 0.3° | 0.0° |
| C5 | N3 | C2 | H3 | 179.6° | 179.9° |
| C7 | C8 | C9 | N10 | 0.1° | 0.0° |
| C7 | C8 | C9 | C1 | 179.3° | 179.4° |
| C7 | C8 | C9 | N13 | 179.8° | 180.0° |
| C7 | C8 | C1 | C2 | 0.8° | 0.6° |
| C7 | C8 | C1 | H1 | 179.2° | 179.8° |
| N10 | C9 | C8 | N13 | 179.7° | 179.9° |
| N10 | C9 | C8 | C1 | 179.3° | 179.4° |
| N10 | C9 | N13 | C14 | 4.8° | 0.1° |
| C9 | N10 | C11 | H4 | 179.1° | 180.0° |
| N10 | C9 | N13 | H5 | 116.7° | 180.0° |
| N3 | C2 | C1 | C8 | 0.5° | 0.3° |
| N3 | C2 | C1 | H3 | 180.0° | 179.9° |
| N3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C9 | C8 | C1 | C2 | 179.9° | 180.0° |
| C8 | C9 | N13 | C14 | 175.4° | 180.0° |
| C9 | C8 | C1 | H1 | 0.1° | 0.4° |
| C8 | C9 | N13 | H5 | 63.1° | 0.0° |
| C1 | C8 | C9 | N13 | 0.9° | 0.6° |
| C8 | C1 | C2 | H1 | 180.0° | 179.7° |
| C8 | C1 | C2 | H3 | 179.5° | 179.8° |
| C9 | N13 | C14 | C19 | 142.4° | 84.9° |
| C9 | N13 | C14 | H5 | 121.5° | 180.0° |
| C9 | N13 | C14 | C15 | 96.9° | 155.0° |
| C9 | N13 | C14 | H6 | 22.6° | 35.0° |
| C18 | C19 | C14 | H15 | 120.3° | 120.0° |
| C18 | C19 | C14 | H16 | 120.3° | 120.0° |
| C19 | C18 | C17 | H13 | 119.7° | 120.0° |
| C19 | C18 | C17 | H14 | 119.7° | 120.0° |
| C18 | C19 | C14 | N13 | 174.2° | 180.0° |
| C18 | C19 | C14 | C15 | 55.3° | 60.0° |
| C19 | C18 | C17 | C16 | 64.9° | 59.9° |
| C18 | C19 | C14 | H6 | 65.3° | 60.0° |
| C19 | C18 | C17 | H11 | 54.7° | 180.0° |
| C19 | C18 | C17 | H12 | 175.5° | 60.0° |
| C19 | C18 | H13 | H14 | 120.9° | 120.0° |
| C18 | C19 | H15 | H16 | 119.2° | 120.0° |
| C14 | C19 | C18 | C17 | 62.3° | 59.9° |
| C19 | C14 | N13 | C15 | 120.6° | 120.1° |
| C19 | C14 | N13 | H6 | 119.8° | 120.0° |
| C19 | C14 | C15 | H6 | 120.6° | 120.0° |
| C19 | C14 | C15 | C16 | 51.2° | 60.0° |
| C19 | C14 | N13 | H5 | 96.0° | 95.0° |
| C19 | C14 | C15 | H7 | 171.5° | 180.0° |
| C19 | C14 | C15 | H8 | 69.0° | 60.0° |
| C14 | C19 | C18 | H13 | 178.0° | 60.0° |
| C14 | C19 | C18 | H14 | 57.3° | 180.0° |
| C14 | C19 | H15 | H16 | 119.2° | 120.0° |
| C1 | C2 | N3 | H2 | 179.7° | 179.9° |
| C18 | C17 | C16 | C15 | 63.0° | 60.0° |
| C18 | C17 | C16 | H11 | 119.6° | 120.0° |
| C18 | C17 | C16 | H12 | 119.7° | 120.0° |
| C18 | C17 | C16 | H9 | 57.2° | 60.0° |
| C18 | C17 | C16 | H10 | 176.7° | 180.0° |
| C18 | C17 | H11 | H12 | 121.1° | 120.0° |
| C17 | C18 | H13 | H14 | 121.0° | 120.0° |
| C17 | C18 | C19 | H15 | 177.4° | 60.1° |
| C17 | C18 | C19 | H16 | 57.9° | 180.0° |
| N13 | C14 | C15 | H6 | 120.1° | 119.9° |
| N13 | C14 | C15 | C16 | 170.5° | 180.0° |
| N13 | C14 | C15 | H7 | 69.3° | 60.0° |
| N13 | C14 | C15 | H8 | 50.3° | 60.1° |
| N13 | C14 | C19 | H15 | 65.5° | 60.0° |
| N13 | C14 | C19 | H16 | 54.0° | 59.9° |
| C14 | C15 | C16 | H7 | 120.2° | 120.0° |
| C14 | C15 | C16 | H8 | 120.2° | 119.9° |
| C14 | C15 | C16 | C17 | 56.1° | 60.0° |
| C15 | C14 | N13 | H5 | 24.6° | 25.0° |
| C14 | C15 | H7 | H8 | 119.3° | 120.0° |
| C14 | C15 | C16 | H9 | 64.1° | 60.0° |
| C14 | C15 | C16 | H10 | 176.3° | 180.0° |
| C15 | C14 | C19 | H15 | 175.6° | 60.0° |
| C15 | C14 | C19 | H16 | 64.9° | 180.0° |
| C15 | C16 | C17 | H9 | 120.2° | 120.0° |
| C15 | C16 | C17 | H10 | 120.2° | 120.0° |
| C16 | C15 | C14 | H6 | 69.4° | 60.0° |
| C16 | C15 | H7 | H8 | 119.3° | 120.0° |
| C15 | C16 | H9 | H10 | 119.3° | 120.1° |
| C15 | C16 | C17 | H11 | 56.6° | 180.0° |
| C15 | C16 | C17 | H12 | 177.3° | 60.0° |
| C17 | C16 | C15 | H7 | 176.3° | 180.0° |
| C17 | C16 | C15 | H8 | 64.1° | 60.0° |
| C17 | C16 | H9 | H10 | 119.3° | 119.9° |
| C16 | C17 | H11 | H12 | 121.0° | 120.0° |
| C16 | C17 | C18 | H13 | 175.4° | 60.0° |
| C16 | C17 | C18 | H14 | 54.7° | 180.0° |
| H1 | C1 | C2 | H3 | 0.5° | 0.1° |
| H3 | C2 | N3 | H2 | 0.3° | 0.0° |
| H5 | N13 | C14 | H6 | 144.1° | 145.0° |
| H6 | C14 | C15 | H7 | 50.8° | 60.0° |
| H6 | C14 | C15 | H8 | 170.4° | 180.0° |
| H6 | C14 | C19 | H15 | 54.9° | 180.0° |
| H6 | C14 | C19 | H16 | 174.4° | 60.0° |
| H7 | C15 | C16 | H9 | 56.1° | 60.0° |
| H7 | C15 | C16 | H10 | 63.4° | 60.0° |
| H8 | C15 | C16 | H9 | 175.7° | 179.9° |
| H8 | C15 | C16 | H10 | 56.1° | 60.0° |
| H9 | C16 | C17 | H11 | 176.8° | 60.0° |
| H9 | C16 | C17 | H12 | 62.5° | 180.0° |
| H10 | C16 | C17 | H11 | 63.6° | 59.9° |
| H10 | C16 | C17 | H12 | 57.1° | 60.0° |
| H11 | C17 | C18 | H13 | 64.9° | 60.0° |
| H11 | C17 | C18 | H14 | 174.4° | 60.0° |
| H12 | C17 | C18 | H13 | 55.8° | 180.0° |
| H12 | C17 | C18 | H14 | 64.9° | 60.0° |
| H13 | C18 | C19 | H15 | 57.7° | 180.0° |
| H13 | C18 | C19 | H16 | 61.7° | 60.0° |
| H14 | C18 | C19 | H15 | 62.9° | 60.0° |
| H14 | C18 | C19 | H16 | 177.6° | 60.0° |
