1PQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| O1 | C1 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C5 | C7 | sing | 1.53Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 118.7° | 118.2° |
| C13 | C12 | C11 | 119.8° | 119.9° |
| C13 | C12 | H20 | 120.1° | 120.0° |
| C12 | C13 | H21 | 120.6° | 120.9° |
| C13 | C14 | C15 | 121.4° | 121.2° |
| C13 | C14 | C10 | 118.8° | 119.0° |
| C14 | C13 | H21 | 120.6° | 121.0° |
| C12 | C11 | N3 | 121.1° | 121.7° |
| C12 | C11 | H19 | 119.5° | 119.1° |
| C11 | C12 | H20 | 120.1° | 120.1° |
| C14 | C15 | C2 | 119.4° | 119.8° |
| C15 | C14 | C10 | 119.8° | 119.8° |
| C14 | C15 | H22 | 120.3° | 120.1° |
| C15 | C2 | O1 | 119.8° | 119.7° |
| C15 | C2 | C3 | 121.4° | 120.7° |
| C2 | C15 | H22 | 120.3° | 120.1° |
| C14 | C10 | N3 | 119.8° | 119.8° |
| C14 | C10 | C4 | 119.9° | 119.3° |
| C2 | O1 | C1 | 118.3° | 117.0° |
| O1 | C2 | C3 | 118.8° | 119.6° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.2° | 120.8° |
| C2 | C3 | H4 | 119.9° | 119.6° |
| C11 | N3 | C10 | 121.8° | 121.4° |
| N3 | C11 | H19 | 119.4° | 119.1° |
| N3 | C10 | C4 | 120.3° | 120.9° |
| C10 | C4 | C3 | 119.3° | 119.7° |
| C10 | C4 | N1 | 116.3° | 120.2° |
| N2 | C9 | C8 | 111.5° | 109.5° |
| N2 | C9 | H14 | 109.0° | 109.4° |
| N2 | C9 | H15 | 109.0° | 109.5° |
| C9 | N2 | H16 | 109.5° | 111.0° |
| C9 | N2 | H17 | 109.5° | 111.0° |
| C3 | C4 | N1 | 124.5° | 120.2° |
| C4 | C3 | H4 | 119.9° | 119.6° |
| C4 | N1 | C5 | 126.3° | 120.0° |
| C4 | N1 | H5 | 105.1° | 120.0° |
| C6 | C5 | N1 | 113.2° | 109.4° |
| C6 | C5 | C7 | 108.6° | 109.5° |
| C6 | C5 | H6 | 109.8° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.4° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| N1 | C5 | C7 | 105.1° | 109.4° |
| C5 | N1 | H5 | 105.1° | 120.0° |
| N1 | C5 | H6 | 110.4° | 109.4° |
| C9 | C8 | C7 | 112.6° | 109.5° |
| C9 | C8 | H12 | 108.7° | 109.4° |
| C9 | C8 | H13 | 108.7° | 109.5° |
| C8 | C9 | H14 | 109.0° | 109.5° |
| C8 | C9 | H15 | 109.0° | 109.5° |
| C5 | C7 | C8 | 106.3° | 109.5° |
| C7 | C5 | H6 | 109.7° | 109.5° |
| C5 | C7 | H10 | 110.3° | 109.5° |
| C5 | C7 | H11 | 110.3° | 109.5° |
| C8 | C7 | H10 | 110.3° | 109.4° |
| C8 | C7 | H11 | 110.3° | 109.5° |
| C7 | C8 | H12 | 108.7° | 109.5° |
| C7 | C8 | H13 | 108.7° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.4° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | N2 | H17 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H21 | 180.0° | 180.0° |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.6° | 179.8° |
| C12 | C13 | C14 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | N3 | 0.7° | 0.0° |
| C13 | C12 | C11 | H19 | 179.3° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C15 | C10 | 179.6° | 179.8° |
| C13 | C14 | C15 | C2 | 179.9° | 179.7° |
| C13 | C14 | C10 | N3 | 0.4° | 0.0° |
| C13 | C14 | C10 | C4 | 180.0° | 179.9° |
| C14 | C13 | C12 | H20 | 179.5° | 179.9° |
| C13 | C14 | C15 | H22 | 0.1° | 0.0° |
| C12 | C11 | N3 | H19 | 180.0° | 180.0° |
| C12 | C11 | N3 | C10 | 0.4° | 0.0° |
| C11 | C12 | C13 | H21 | 179.5° | 180.0° |
| C14 | C15 | C2 | H22 | 180.0° | 179.7° |
| C14 | C15 | C2 | O1 | 179.8° | 179.8° |
| C14 | C15 | C2 | C3 | 0.1° | 0.4° |
| C15 | C14 | C10 | N3 | 180.0° | 179.8° |
| C15 | C14 | C10 | C4 | 0.4° | 0.3° |
| C15 | C14 | C13 | H21 | 0.4° | 0.2° |
| C2 | C15 | C14 | C10 | 0.4° | 0.5° |
| C15 | C2 | O1 | C3 | 179.7° | 179.8° |
| C15 | C2 | O1 | C1 | 158.3° | 0.2° |
| C15 | C2 | C3 | C4 | 0.2° | 0.2° |
| C15 | C2 | C3 | H4 | 179.8° | 179.8° |
| C14 | C10 | N3 | C11 | 0.2° | 0.0° |
| C14 | C10 | N3 | C4 | 179.6° | 179.9° |
| C14 | C10 | C4 | C3 | 0.2° | 0.0° |
| C14 | C10 | C4 | N1 | 179.9° | 180.0° |
| C10 | C14 | C13 | H21 | 179.9° | 180.0° |
| C10 | C14 | C15 | H22 | 179.6° | 179.8° |
| O1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 59.9° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.5° | 0.1° |
| O1 | C2 | C15 | H22 | 0.2° | 0.0° |
| C1 | O1 | C2 | C3 | 21.9° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.1° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | C10 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 179.8° | 180.0° |
| C3 | C2 | C15 | H22 | 179.9° | 179.8° |
| C11 | N3 | C10 | C4 | 179.8° | 179.9° |
| N3 | C11 | C12 | H20 | 179.3° | 179.9° |
| N3 | C10 | C4 | C3 | 179.8° | 180.0° |
| N3 | C10 | C4 | N1 | 0.3° | 0.1° |
| C10 | N3 | C11 | H19 | 179.6° | 180.0° |
| C10 | C4 | C3 | N1 | 179.9° | 179.9° |
| C10 | C4 | N1 | C5 | 172.8° | 179.9° |
| C10 | C4 | C3 | H4 | 179.8° | 179.9° |
| C10 | C4 | N1 | H5 | 50.6° | 0.0° |
| N2 | C9 | C8 | H14 | 120.3° | 120.0° |
| N2 | C9 | C8 | H15 | 120.3° | 120.1° |
| N2 | C9 | C8 | C7 | 103.3° | 180.0° |
| N2 | C9 | C8 | H12 | 136.3° | 60.0° |
| N2 | C9 | C8 | H13 | 17.2° | 59.9° |
| N2 | C9 | H14 | H15 | 119.1° | 120.0° |
| C9 | N2 | H16 | H17 | 120.0° | 123.9° |
| C3 | C4 | N1 | C5 | 7.1° | 0.0° |
| C3 | C4 | N1 | H5 | 129.3° | 180.0° |
| C4 | N1 | C5 | C6 | 52.7° | 85.0° |
| C4 | N1 | C5 | H5 | 122.3° | 180.0° |
| C4 | N1 | C5 | C7 | 171.0° | 155.0° |
| N1 | C4 | C3 | H4 | 0.2° | 0.0° |
| C4 | N1 | C5 | H6 | 70.8° | 35.0° |
| C6 | C5 | N1 | C7 | 118.3° | 120.0° |
| C6 | C5 | N1 | H6 | 123.5° | 120.0° |
| C6 | C5 | C7 | H6 | 120.0° | 120.1° |
| C6 | C5 | C7 | C8 | 115.3° | 175.0° |
| C6 | C5 | N1 | H5 | 69.6° | 95.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H9 | 120.0° | 120.1° |
| C5 | C6 | H8 | H9 | 120.0° | 119.9° |
| C6 | C5 | C7 | H10 | 125.2° | 55.1° |
| C6 | C5 | C7 | H11 | 4.2° | 64.9° |
| N1 | C5 | C7 | H6 | 118.7° | 120.0° |
| N1 | C5 | C7 | C8 | 6.1° | 65.0° |
| N1 | C5 | C6 | H7 | 180.0° | 60.0° |
| N1 | C5 | C6 | H8 | 60.0° | 180.0° |
| N1 | C5 | C6 | H9 | 60.0° | 60.1° |
| N1 | C5 | C7 | H10 | 113.5° | 175.0° |
| N1 | C5 | C7 | H11 | 125.6° | 55.0° |
| C9 | C8 | C7 | C5 | 144.3° | 180.0° |
| C9 | C8 | C7 | H12 | 120.5° | 120.0° |
| C9 | C8 | C7 | H13 | 120.5° | 120.1° |
| C9 | C8 | C7 | H10 | 96.2° | 60.0° |
| C9 | C8 | C7 | H11 | 24.8° | 59.9° |
| C9 | C8 | H12 | H13 | 118.6° | 120.0° |
| C8 | C9 | H14 | H15 | 119.1° | 120.0° |
| C8 | C9 | N2 | H16 | 180.0° | 56.1° |
| C8 | C9 | N2 | H17 | 60.0° | 180.0° |
| C5 | C7 | C8 | H10 | 119.5° | 119.9° |
| C5 | C7 | C8 | H11 | 119.5° | 120.1° |
| C7 | C5 | N1 | H5 | 48.7° | 25.0° |
| C7 | C5 | C6 | H7 | 63.8° | 59.9° |
| C7 | C5 | C6 | H8 | 176.2° | 60.1° |
| C7 | C5 | C6 | H9 | 56.3° | 180.0° |
| C5 | C7 | H10 | H11 | 121.5° | 120.1° |
| C5 | C7 | C8 | H12 | 95.2° | 60.0° |
| C5 | C7 | C8 | H13 | 23.8° | 59.9° |
| C8 | C7 | C5 | H6 | 124.7° | 55.0° |
| C8 | C7 | H10 | H11 | 121.5° | 120.0° |
| C7 | C8 | H12 | H13 | 118.5° | 120.0° |
| C7 | C8 | C9 | H14 | 17.0° | 60.0° |
| C7 | C8 | C9 | H15 | 136.4° | 59.9° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | N1 | C5 | H6 | 167.0° | 145.0° |
| H6 | C5 | C6 | H7 | 56.2° | 179.9° |
| H6 | C5 | C6 | H8 | 63.8° | 60.0° |
| H6 | C5 | C6 | H9 | 176.2° | 59.9° |
| H6 | C5 | C7 | H10 | 5.2° | 65.0° |
| H6 | C5 | C7 | H11 | 115.7° | 175.0° |
| H7 | C6 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | C8 | H12 | 24.3° | 180.0° |
| H10 | C7 | C8 | H13 | 143.4° | 60.0° |
| H11 | C7 | C8 | H12 | 145.3° | 60.0° |
| H11 | C7 | C8 | H13 | 95.7° | 180.0° |
| H12 | C8 | C9 | H14 | 103.5° | 180.0° |
| H12 | C8 | C9 | H15 | 16.0° | 60.1° |
| H13 | C8 | C9 | H14 | 137.5° | 60.1° |
| H13 | C8 | C9 | H15 | 103.1° | 180.0° |
| H14 | C9 | N2 | H16 | 59.7° | 64.0° |
| H14 | C9 | N2 | H17 | 60.3° | 59.9° |
| H15 | C9 | N2 | H16 | 59.7° | 176.1° |
| H15 | C9 | N2 | H17 | 179.7° | 60.0° |
| H19 | C11 | C12 | H20 | 0.7° | 0.1° |
| H20 | C12 | C13 | H21 | 0.4° | 0.1° |
