I4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.51Å | |
| O3 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| N3 | C8 | doub | 1.30Å | 1.32Å | |
| N4 | C4 | sing | 1.46Å | 1.46Å | |
| N1 | C8 | sing | 1.37Å | 1.33Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | N2 | sing | 1.38Å | 1.32Å | |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| O1 | C2 | sing | 1.45Å | 1.45Å | |
| O1 | C3 | sing | 1.34Å | 1.34Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.47Å | |
| C3 | O2 | doub | 1.21Å | 1.21Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.3° | 120.3° |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C14 | C13 | H21 | 120.3° | 119.9° |
| C13 | C14 | H22 | 119.9° | 119.9° |
| C13 | C12 | C11 | 121.0° | 120.1° |
| C13 | C12 | H20 | 119.5° | 120.0° |
| C12 | C13 | H21 | 120.4° | 119.8° |
| C14 | C15 | C10 | 120.9° | 119.9° |
| C15 | C14 | H22 | 119.9° | 119.9° |
| C14 | C15 | H23 | 119.5° | 120.1° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C12 | C11 | H1 | 119.9° | 120.0° |
| C11 | C12 | H20 | 119.5° | 120.0° |
| C15 | C10 | C11 | 118.2° | 119.7° |
| C15 | C10 | C9 | 118.5° | 120.1° |
| C10 | C15 | H23 | 119.5° | 120.1° |
| C11 | C10 | C9 | 122.8° | 120.1° |
| C10 | C11 | H1 | 119.9° | 120.1° |
| C10 | C9 | O3 | 119.1° | 120.0° |
| C10 | C9 | N4 | 120.3° | 120.0° |
| O3 | C9 | N4 | 119.5° | 120.0° |
| C9 | N4 | C4 | 119.3° | 120.0° |
| C9 | N4 | H19 | 120.3° | 120.0° |
| N3 | C8 | N1 | 121.4° | 120.0° |
| N3 | C8 | N2 | 119.1° | 120.0° |
| C8 | N3 | H17 | 112.0° | 120.0° |
| N4 | C4 | C3 | 113.7° | 109.5° |
| N4 | C4 | C5 | 111.0° | 109.5° |
| N4 | C4 | H7 | 106.8° | 109.5° |
| C4 | N4 | H19 | 120.3° | 120.0° |
| C8 | N1 | C7 | 124.3° | 120.0° |
| N1 | C8 | N2 | 119.6° | 120.1° |
| C8 | N1 | H14 | 117.9° | 120.1° |
| N1 | C7 | C6 | 113.4° | 109.5° |
| N1 | C7 | H12 | 108.5° | 109.5° |
| N1 | C7 | H13 | 108.4° | 109.5° |
| C7 | N1 | H14 | 117.8° | 120.0° |
| C8 | N2 | H15 | 120.0° | 120.0° |
| C8 | N2 | H16 | 120.0° | 120.0° |
| C3 | C4 | C5 | 112.9° | 109.4° |
| C4 | C3 | O1 | 111.7° | 120.0° |
| C4 | C3 | O2 | 124.5° | 120.0° |
| C3 | C4 | H7 | 106.0° | 109.5° |
| C4 | C5 | C6 | 110.6° | 109.5° |
| C5 | C4 | H7 | 105.9° | 109.5° |
| C4 | C5 | H8 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.2° | 109.5° |
| C2 | O1 | C3 | 118.7° | 117.0° |
| O1 | C2 | C1 | 106.2° | 109.5° |
| O1 | C2 | H5 | 110.3° | 109.5° |
| O1 | C2 | H6 | 110.3° | 109.5° |
| O1 | C3 | O2 | 123.7° | 120.0° |
| C7 | C6 | C5 | 118.8° | 109.5° |
| C7 | C6 | H10 | 107.1° | 109.5° |
| C7 | C6 | H11 | 107.1° | 109.5° |
| C6 | C7 | H12 | 108.5° | 109.5° |
| C6 | C7 | H13 | 108.5° | 109.4° |
| C6 | C5 | H8 | 109.2° | 109.4° |
| C6 | C5 | H9 | 109.2° | 109.5° |
| C5 | C6 | H10 | 107.1° | 109.5° |
| C5 | C6 | H11 | 107.1° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 110.3° | 109.5° |
| C1 | C2 | H6 | 110.3° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H15 | N2 | H16 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H21 | 180.0° | 179.7° |
| C13 | C14 | C15 | H22 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C10 | 1.7° | 0.5° |
| C14 | C13 | C12 | H20 | 179.8° | 180.0° |
| C13 | C14 | C15 | H23 | 178.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 2.1° | 0.0° |
| C13 | C12 | C11 | H1 | 177.9° | 179.8° |
| C12 | C13 | C14 | H22 | 180.0° | 180.0° |
| C14 | C15 | C10 | H23 | 180.0° | 179.5° |
| C14 | C15 | C10 | C11 | 3.6° | 0.5° |
| C14 | C15 | C10 | C9 | 175.4° | 179.5° |
| C15 | C14 | C13 | H21 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 3.7° | 0.3° |
| C12 | C11 | C10 | H1 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 175.2° | 179.7° |
| C11 | C12 | C13 | H21 | 179.8° | 179.6° |
| C15 | C10 | C11 | C9 | 171.5° | 180.0° |
| C15 | C10 | C9 | O3 | 48.4° | 180.0° |
| C15 | C10 | C9 | N4 | 143.3° | 0.0° |
| C15 | C10 | C11 | H1 | 176.3° | 179.9° |
| C10 | C15 | C14 | H22 | 178.3° | 179.7° |
| C11 | C10 | C9 | O3 | 123.0° | 0.0° |
| C11 | C10 | C9 | N4 | 45.3° | 180.0° |
| C10 | C11 | C12 | H20 | 177.9° | 180.0° |
| C11 | C10 | C15 | H23 | 176.4° | 180.0° |
| C10 | C9 | O3 | N4 | 168.4° | 180.0° |
| C10 | C9 | N4 | C4 | 127.2° | 180.0° |
| C9 | C10 | C11 | H1 | 4.8° | 0.1° |
| C10 | C9 | N4 | H19 | 52.8° | 0.0° |
| C9 | C10 | C15 | H23 | 4.5° | 0.0° |
| O3 | C9 | N4 | C4 | 41.1° | 0.1° |
| O3 | C9 | N4 | H19 | 138.9° | 180.0° |
| C9 | N4 | C4 | H19 | 180.0° | 179.9° |
| C9 | N4 | C4 | C3 | 87.3° | 85.1° |
| C9 | N4 | C4 | C5 | 144.1° | 155.0° |
| C9 | N4 | C4 | H7 | 29.1° | 35.0° |
| N3 | C8 | N1 | N2 | 179.1° | 180.0° |
| N3 | C8 | N1 | C7 | 170.4° | 180.0° |
| N3 | C8 | N1 | H14 | 9.6° | 0.0° |
| N3 | C8 | N2 | H15 | 179.1° | 180.0° |
| N3 | C8 | N2 | H16 | 0.9° | 0.1° |
| N4 | C4 | C3 | C5 | 127.6° | 120.0° |
| N4 | C4 | C3 | H7 | 116.9° | 120.1° |
| N4 | C4 | C5 | H7 | 115.5° | 120.1° |
| N4 | C4 | C3 | O1 | 36.4° | 180.0° |
| N4 | C4 | C5 | C6 | 62.4° | 65.0° |
| N4 | C4 | C3 | O2 | 147.3° | 0.0° |
| N4 | C4 | C5 | H8 | 57.8° | 54.9° |
| N4 | C4 | C5 | H9 | 177.4° | 174.9° |
| C8 | N1 | C7 | H14 | 180.0° | 180.0° |
| C8 | N1 | C7 | C6 | 148.6° | 180.0° |
| C8 | N1 | C7 | H12 | 90.8° | 60.0° |
| C8 | N1 | C7 | H13 | 28.0° | 60.0° |
| N1 | C8 | N2 | H15 | 0.0° | 0.0° |
| N1 | C8 | N2 | H16 | 180.0° | 180.0° |
| N1 | C8 | N3 | H17 | 179.0° | 180.0° |
| C7 | N1 | C8 | N2 | 8.7° | 0.0° |
| N1 | C7 | C6 | H12 | 120.6° | 120.0° |
| N1 | C7 | C6 | H13 | 120.6° | 120.0° |
| N1 | C7 | C6 | C5 | 166.0° | 180.0° |
| N1 | C7 | C6 | H10 | 72.7° | 60.0° |
| N1 | C7 | C6 | H11 | 44.7° | 60.0° |
| N1 | C7 | H12 | H13 | 118.2° | 120.0° |
| N2 | C8 | N1 | H14 | 171.3° | 180.0° |
| C8 | N2 | H15 | H16 | 180.0° | 180.0° |
| N2 | C8 | N3 | H17 | 0.0° | 0.1° |
| C3 | C4 | C5 | H7 | 115.5° | 120.0° |
| C4 | C3 | O1 | C2 | 168.2° | 180.0° |
| C4 | C3 | O1 | O2 | 176.3° | 180.0° |
| C3 | C4 | C5 | C6 | 168.6° | 175.0° |
| C3 | C4 | C5 | H8 | 71.2° | 65.0° |
| C3 | C4 | C5 | H9 | 48.5° | 55.0° |
| C3 | C4 | N4 | H19 | 92.7° | 95.0° |
| C5 | C4 | C3 | O1 | 164.0° | 60.0° |
| C4 | C5 | C6 | C7 | 134.7° | 180.0° |
| C4 | C5 | C6 | H8 | 120.1° | 120.0° |
| C4 | C5 | C6 | H9 | 120.2° | 120.0° |
| C5 | C4 | C3 | O2 | 19.7° | 120.0° |
| C4 | C5 | H8 | H9 | 119.5° | 120.0° |
| C4 | C5 | C6 | H10 | 104.0° | 60.0° |
| C4 | C5 | C6 | H11 | 13.3° | 60.0° |
| C5 | C4 | N4 | H19 | 35.9° | 24.9° |
| O1 | C2 | C1 | H5 | 119.5° | 120.1° |
| O1 | C2 | C1 | H6 | 119.5° | 120.0° |
| C2 | O1 | C3 | O2 | 8.1° | 0.0° |
| O1 | C2 | C1 | H2 | 180.0° | 59.9° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C1 | H4 | 60.0° | 180.0° |
| O1 | C2 | H5 | H6 | 121.5° | 120.0° |
| C3 | O1 | C2 | C1 | 114.0° | 180.0° |
| C3 | O1 | C2 | H5 | 126.6° | 59.9° |
| C3 | O1 | C2 | H6 | 5.5° | 60.1° |
| O1 | C3 | C4 | H7 | 80.5° | 59.9° |
| C7 | C6 | C5 | H10 | 121.3° | 120.0° |
| C7 | C6 | C5 | H11 | 121.4° | 120.0° |
| C7 | C6 | C5 | H8 | 105.2° | 60.0° |
| C7 | C6 | C5 | H9 | 14.5° | 60.0° |
| C7 | C6 | H10 | H11 | 115.8° | 120.0° |
| C6 | C7 | H12 | H13 | 118.3° | 120.0° |
| C6 | C7 | N1 | H14 | 31.4° | 0.0° |
| C6 | C5 | C4 | H7 | 53.1° | 55.1° |
| C6 | C5 | H8 | H9 | 119.5° | 120.0° |
| C5 | C6 | H10 | H11 | 115.8° | 120.0° |
| C5 | C6 | C7 | H12 | 45.4° | 60.0° |
| C5 | C6 | C7 | H13 | 73.4° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 121.5° | 119.9° |
| O2 | C3 | C4 | H7 | 95.8° | 120.0° |
| H1 | C11 | C12 | H20 | 2.1° | 0.1° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 60.5° | 180.0° |
| H2 | C1 | C2 | H6 | 60.5° | 60.1° |
| H3 | C1 | C2 | H5 | 179.5° | 60.1° |
| H3 | C1 | C2 | H6 | 59.5° | 180.0° |
| H4 | C1 | C2 | H5 | 59.5° | 59.9° |
| H4 | C1 | C2 | H6 | 179.5° | 60.0° |
| H7 | C4 | C5 | H8 | 173.3° | 175.0° |
| H7 | C4 | C5 | H9 | 67.1° | 65.0° |
| H7 | C4 | N4 | H19 | 150.9° | 144.9° |
| H8 | C5 | C6 | H10 | 16.1° | 180.0° |
| H8 | C5 | C6 | H11 | 133.5° | 60.0° |
| H9 | C5 | C6 | H10 | 135.8° | 60.0° |
| H9 | C5 | C6 | H11 | 106.9° | 180.0° |
| H10 | C6 | C7 | H12 | 166.8° | 179.9° |
| H10 | C6 | C7 | H13 | 47.9° | 60.0° |
| H11 | C6 | C7 | H12 | 75.9° | 60.0° |
| H11 | C6 | C7 | H13 | 165.2° | 180.0° |
| H12 | C7 | N1 | H14 | 89.2° | 120.0° |
| H13 | C7 | N1 | H14 | 152.0° | 120.0° |
| H20 | C12 | C13 | H21 | 0.2° | 0.3° |
| H21 | C13 | C14 | H22 | 0.0° | 0.3° |
| H22 | C14 | C15 | H23 | 1.8° | 0.2° |
