H4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C15 | sing | 1.52Å | 1.53Å | |
| C3 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C15 | sing | 1.48Å | 1.48Å | |
| N2 | C10 | sing | 1.49Å | 1.47Å | |
| C15 | C14 | sing | 1.52Å | 1.54Å | |
| C15 | C12 | sing | 1.56Å | 1.56Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C14 | N1 | sing | 1.49Å | 1.47Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| N1 | C13 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H4 | 119.8° | 120.1° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H5 | 120.2° | 120.0° |
| C7 | C8 | H6 | 119.9° | 120.0° |
| C5 | C4 | C9 | 118.0° | 120.1° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C4 | C5 | H3 | 119.7° | 120.0° |
| C8 | C9 | C4 | 121.0° | 119.9° |
| C9 | C8 | H6 | 119.8° | 120.0° |
| C8 | C9 | H15 | 119.5° | 120.0° |
| O1 | C1 | C2 | 110.3° | 109.9° |
| O1 | C1 | C15 | 108.9° | 109.9° |
| C1 | O1 | H10 | 109.5° | 114.1° |
| O1 | C1 | H11 | 109.5° | 109.9° |
| C9 | C4 | C3 | 121.0° | 120.0° |
| C4 | C9 | H15 | 119.5° | 120.0° |
| C4 | C3 | C2 | 112.1° | 109.2° |
| C4 | C3 | C10 | 111.9° | 109.2° |
| C4 | C3 | H14 | 106.4° | 109.2° |
| C1 | C2 | C3 | 115.3° | 110.1° |
| C2 | C1 | C15 | 111.6° | 107.2° |
| C2 | C1 | H11 | 108.3° | 110.0° |
| C1 | C2 | H12 | 108.0° | 109.3° |
| C1 | C2 | H13 | 108.0° | 109.4° |
| C2 | C3 | C10 | 113.3° | 111.0° |
| C3 | C2 | H12 | 108.0° | 109.4° |
| C3 | C2 | H13 | 108.0° | 109.4° |
| C2 | C3 | H14 | 106.2° | 109.1° |
| C1 | C15 | N2 | 107.8° | 110.1° |
| C1 | C15 | C14 | 115.7° | 115.9° |
| C1 | C15 | C12 | 111.6° | 109.2° |
| C15 | C1 | H11 | 108.2° | 109.9° |
| C3 | C10 | N2 | 108.6° | 107.0° |
| C3 | C10 | C11 | 116.4° | 108.8° |
| C3 | C10 | H7 | 109.8° | 112.1° |
| C10 | C3 | H14 | 106.3° | 109.1° |
| C15 | N2 | C10 | 103.5° | 102.2° |
| N2 | C15 | C14 | 113.2° | 112.3° |
| N2 | C15 | C12 | 102.9° | 104.8° |
| C15 | N2 | H21 | 110.9° | 111.0° |
| N2 | C10 | C11 | 101.3° | 103.7° |
| N2 | C10 | H7 | 110.7° | 112.7° |
| C10 | N2 | H21 | 111.0° | 111.1° |
| C14 | C15 | C12 | 104.9° | 103.7° |
| C15 | C14 | N1 | 105.1° | 102.8° |
| C15 | C14 | H19 | 110.6° | 110.7° |
| C15 | C14 | H20 | 110.6° | 110.7° |
| C15 | C12 | C11 | 104.9° | 104.1° |
| C15 | C12 | C13 | 103.1° | 104.0° |
| C15 | C12 | H18 | 110.7° | 112.1° |
| C10 | C11 | C12 | 103.1° | 104.6° |
| C11 | C10 | H7 | 109.7° | 112.2° |
| C10 | C11 | H16 | 111.1° | 110.5° |
| C10 | C11 | H17 | 111.0° | 110.4° |
| C14 | N1 | C13 | 105.1° | 106.2° |
| C14 | N1 | H1 | 110.5° | 111.0° |
| N1 | C14 | H19 | 110.5° | 110.8° |
| N1 | C14 | H20 | 110.6° | 110.7° |
| C11 | C12 | C13 | 115.4° | 111.5° |
| C12 | C11 | H16 | 111.0° | 111.0° |
| C12 | C11 | H17 | 111.1° | 109.9° |
| C11 | C12 | H18 | 111.0° | 111.9° |
| C12 | C13 | N1 | 103.7° | 107.4° |
| C12 | C13 | H8 | 110.9° | 109.8° |
| C12 | C13 | H9 | 110.9° | 110.0° |
| C13 | C12 | H18 | 111.2° | 112.6° |
| C13 | N1 | H1 | 110.6° | 111.0° |
| N1 | C13 | H8 | 110.9° | 109.8° |
| N1 | C13 | H9 | 110.9° | 109.9° |
| H8 | C13 | H9 | 109.5° | 109.9° |
| H12 | C2 | H13 | 109.5° | 109.3° |
| H16 | C11 | H17 | 109.5° | 110.4° |
| H19 | C14 | H20 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C7 | C6 | C5 | H3 | 179.4° | 180.0° |
| C6 | C7 | C8 | H6 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 1.1° | 0.0° |
| C6 | C5 | C4 | C3 | 179.9° | 179.7° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.1° | 0.1° |
| C8 | C7 | C6 | H4 | 179.9° | 180.0° |
| C7 | C8 | C9 | H15 | 179.9° | 179.7° |
| C5 | C4 | C9 | C8 | 0.8° | 0.0° |
| C5 | C4 | C9 | C3 | 178.8° | 179.7° |
| C5 | C4 | C3 | C2 | 6.9° | 138.8° |
| C5 | C4 | C3 | C10 | 135.4° | 17.4° |
| C4 | C5 | C6 | H4 | 179.4° | 180.0° |
| C5 | C4 | C3 | H14 | 108.8° | 101.9° |
| C5 | C4 | C9 | H15 | 179.2° | 179.7° |
| C8 | C9 | C4 | H15 | 180.0° | 179.8° |
| C8 | C9 | C4 | C3 | 179.6° | 179.7° |
| C9 | C8 | C7 | H5 | 179.6° | 179.9° |
| O1 | C1 | C2 | C15 | 121.2° | 119.4° |
| O1 | C1 | C2 | H11 | 119.8° | 121.1° |
| O1 | C1 | C2 | C3 | 86.8° | 68.0° |
| O1 | C1 | C15 | H11 | 119.0° | 121.1° |
| O1 | C1 | C15 | N2 | 65.2° | 54.2° |
| O1 | C1 | C15 | C14 | 62.7° | 74.6° |
| O1 | C1 | C15 | C12 | 177.5° | 168.8° |
| O1 | C1 | C2 | H12 | 34.1° | 52.2° |
| O1 | C1 | C2 | H13 | 152.4° | 171.8° |
| C9 | C4 | C3 | C2 | 174.4° | 41.5° |
| C9 | C4 | C3 | C10 | 45.8° | 163.0° |
| C9 | C4 | C5 | H3 | 178.9° | 180.0° |
| C4 | C9 | C8 | H6 | 179.9° | 180.0° |
| C9 | C4 | C3 | H14 | 70.0° | 77.8° |
| C4 | C3 | C2 | C1 | 96.1° | 68.3° |
| C4 | C3 | C2 | C10 | 127.8° | 120.4° |
| C4 | C3 | C2 | H14 | 115.8° | 119.3° |
| C4 | C3 | C10 | H14 | 115.8° | 119.3° |
| C4 | C3 | C10 | N2 | 77.0° | 58.1° |
| C4 | C3 | C10 | C11 | 169.6° | 169.5° |
| C3 | C4 | C5 | H3 | 0.1° | 0.3° |
| C4 | C3 | C10 | H7 | 44.2° | 65.9° |
| C4 | C3 | C2 | H12 | 24.7° | 51.8° |
| C4 | C3 | C2 | H13 | 143.0° | 171.5° |
| C3 | C4 | C9 | H15 | 0.4° | 0.1° |
| C1 | C2 | C3 | H12 | 120.9° | 120.1° |
| C1 | C2 | C3 | H13 | 120.9° | 120.1° |
| C2 | C1 | C15 | H11 | 119.0° | 119.5° |
| C1 | C2 | C3 | C10 | 31.7° | 52.0° |
| C2 | C1 | C15 | N2 | 56.8° | 65.2° |
| C2 | C1 | C15 | C14 | 175.4° | 166.0° |
| C2 | C1 | C15 | C12 | 55.5° | 49.4° |
| C2 | C1 | O1 | H10 | 180.0° | 62.3° |
| C1 | C2 | H12 | H13 | 117.4° | 119.7° |
| C1 | C2 | C3 | H14 | 148.0° | 172.4° |
| C3 | C2 | C1 | C15 | 34.4° | 51.4° |
| C2 | C3 | C10 | H14 | 116.2° | 120.3° |
| C2 | C3 | C10 | N2 | 51.0° | 62.2° |
| C2 | C3 | C10 | C11 | 62.5° | 49.2° |
| C2 | C3 | C10 | H7 | 172.1° | 173.7° |
| C3 | C2 | C1 | H11 | 153.4° | 170.9° |
| C3 | C2 | H12 | H13 | 117.3° | 119.7° |
| C1 | C15 | N2 | C14 | 129.3° | 130.7° |
| C1 | C15 | N2 | C12 | 118.1° | 117.3° |
| C1 | C15 | N2 | C10 | 76.5° | 74.6° |
| C1 | C15 | C14 | C12 | 123.5° | 119.7° |
| C1 | C15 | C14 | N1 | 111.7° | 158.4° |
| C1 | C15 | C12 | C11 | 98.7° | 93.6° |
| C1 | C15 | C12 | C13 | 140.1° | 149.4° |
| C15 | C1 | O1 | H10 | 57.3° | 180.0° |
| C15 | C1 | C2 | H12 | 155.2° | 171.6° |
| C15 | C1 | C2 | H13 | 86.4° | 68.7° |
| C1 | C15 | C12 | H18 | 21.1° | 27.5° |
| C1 | C15 | C14 | H19 | 7.6° | 83.2° |
| C1 | C15 | C14 | H20 | 129.0° | 40.1° |
| C1 | C15 | N2 | H21 | 164.4° | 167.0° |
| C3 | C10 | N2 | C15 | 72.9° | 70.3° |
| C3 | C10 | N2 | C11 | 123.1° | 114.9° |
| C3 | C10 | N2 | H7 | 120.6° | 123.6° |
| C3 | C10 | C11 | H7 | 125.4° | 124.5° |
| C3 | C10 | C11 | C12 | 79.6° | 84.7° |
| C10 | C3 | C2 | H12 | 152.6° | 172.2° |
| C10 | C3 | C2 | H13 | 89.2° | 68.1° |
| C3 | C10 | C11 | H16 | 161.4° | 155.9° |
| C3 | C10 | C11 | H17 | 39.4° | 33.6° |
| C3 | C10 | N2 | H21 | 168.0° | 171.2° |
| C15 | N2 | C10 | H21 | 119.1° | 118.5° |
| N2 | C15 | C14 | C12 | 111.4° | 112.6° |
| C15 | N2 | C10 | C11 | 50.2° | 44.5° |
| N2 | C15 | C14 | N1 | 123.2° | 73.9° |
| N2 | C15 | C12 | C11 | 16.6° | 24.3° |
| N2 | C15 | C12 | C13 | 104.6° | 92.6° |
| C15 | N2 | C10 | H7 | 166.5° | 166.0° |
| N2 | C15 | C1 | H11 | 175.8° | 175.3° |
| N2 | C15 | C12 | H18 | 136.4° | 145.5° |
| N2 | C15 | C14 | H19 | 117.5° | 44.5° |
| N2 | C15 | C14 | H20 | 3.8° | 167.8° |
| C10 | N2 | C15 | C14 | 154.2° | 154.7° |
| C10 | N2 | C15 | C12 | 41.6° | 42.8° |
| N2 | C10 | C11 | H7 | 117.0° | 121.9° |
| N2 | C10 | C11 | C12 | 38.0° | 28.9° |
| N2 | C10 | C3 | H14 | 167.2° | 177.4° |
| N2 | C10 | C11 | H16 | 81.0° | 90.5° |
| N2 | C10 | C11 | H17 | 157.0° | 147.1° |
| C15 | C14 | N1 | H19 | 119.3° | 118.3° |
| C15 | C14 | N1 | H20 | 119.3° | 118.3° |
| C14 | C15 | C12 | C11 | 135.2° | 142.2° |
| C14 | C15 | C12 | C13 | 14.0° | 25.3° |
| C15 | C14 | N1 | C13 | 34.5° | 37.9° |
| C15 | C14 | N1 | H1 | 84.8° | 158.7° |
| C14 | C15 | C1 | H11 | 56.3° | 46.5° |
| C14 | C15 | C12 | H18 | 105.0° | 96.6° |
| C15 | C14 | H19 | H20 | 122.0° | 123.3° |
| C14 | C15 | N2 | H21 | 35.1° | 36.2° |
| C15 | C12 | C11 | C10 | 12.8° | 3.0° |
| C12 | C15 | C14 | N1 | 11.7° | 38.8° |
| C15 | C12 | C11 | C13 | 112.7° | 111.5° |
| C15 | C12 | C11 | H18 | 119.6° | 121.3° |
| C15 | C12 | C13 | H18 | 118.7° | 121.6° |
| C15 | C12 | C13 | N1 | 35.1° | 2.5° |
| C15 | C12 | C13 | H8 | 84.0° | 121.9° |
| C15 | C12 | C13 | H9 | 154.1° | 117.0° |
| C12 | C15 | C1 | H11 | 63.5° | 70.1° |
| C15 | C12 | C11 | H16 | 106.2° | 116.1° |
| C15 | C12 | C11 | H17 | 131.8° | 121.5° |
| C12 | C15 | C14 | H19 | 131.1° | 157.1° |
| C12 | C15 | C14 | H20 | 107.6° | 79.6° |
| C12 | C15 | N2 | H21 | 77.5° | 75.7° |
| C10 | C11 | C12 | H16 | 119.0° | 119.1° |
| C10 | C11 | C12 | H17 | 119.0° | 118.5° |
| C10 | C11 | C12 | C13 | 125.5° | 114.5° |
| C11 | C10 | C3 | H14 | 53.8° | 71.2° |
| C10 | C11 | H16 | H17 | 122.9° | 122.4° |
| C10 | C11 | C12 | H18 | 106.8° | 118.3° |
| C11 | C10 | N2 | H21 | 68.9° | 73.9° |
| C14 | N1 | C13 | C12 | 44.1° | 22.0° |
| C14 | N1 | C13 | H1 | 119.3° | 120.8° |
| C14 | N1 | C13 | H8 | 75.0° | 97.4° |
| C14 | N1 | C13 | H9 | 163.1° | 141.6° |
| N1 | C14 | H19 | H20 | 122.0° | 123.3° |
| C11 | C12 | C13 | H18 | 127.5° | 126.8° |
| C11 | C12 | C13 | N1 | 148.9° | 114.2° |
| C12 | C11 | C10 | H7 | 155.0° | 150.8° |
| C11 | C12 | C13 | H8 | 29.8° | 126.4° |
| C11 | C12 | C13 | H9 | 92.1° | 5.4° |
| C12 | C11 | H16 | H17 | 123.0° | 122.1° |
| C12 | C13 | N1 | H8 | 119.1° | 119.4° |
| C12 | C13 | N1 | H9 | 119.1° | 119.6° |
| C12 | C13 | N1 | H1 | 75.2° | 142.8° |
| C12 | C13 | H8 | H9 | 122.7° | 121.1° |
| C13 | C12 | C11 | H16 | 6.6° | 4.6° |
| C13 | C12 | C11 | H17 | 115.5° | 126.9° |
| N1 | C13 | H8 | H9 | 122.7° | 121.0° |
| N1 | C13 | C12 | H18 | 83.6° | 119.0° |
| C13 | N1 | C14 | H19 | 153.8° | 156.3° |
| C13 | N1 | C14 | H20 | 84.8° | 80.4° |
| H1 | N1 | C13 | H8 | 165.7° | 23.4° |
| H1 | N1 | C13 | H9 | 43.8° | 97.7° |
| H1 | N1 | C14 | H19 | 34.5° | 83.0° |
| H1 | N1 | C14 | H20 | 155.9° | 40.4° |
| H3 | C5 | C6 | H4 | 0.6° | 0.0° |
| H4 | C6 | C7 | H5 | 0.1° | 0.0° |
| H5 | C7 | C8 | H6 | 0.4° | 0.0° |
| H6 | C8 | C9 | H15 | 0.1° | 0.2° |
| H7 | C10 | C3 | H14 | 71.6° | 53.4° |
| H7 | C10 | C11 | H16 | 36.0° | 31.4° |
| H7 | C10 | C11 | H17 | 86.0° | 91.0° |
| H7 | C10 | N2 | H21 | 47.4° | 47.6° |
| H8 | C13 | C12 | H18 | 157.3° | 0.4° |
| H9 | C13 | C12 | H18 | 35.5° | 121.4° |
| H10 | O1 | C1 | H11 | 60.9° | 58.9° |
| H11 | C1 | C2 | H12 | 85.7° | 69.0° |
| H11 | C1 | C2 | H13 | 32.6° | 50.7° |
| H12 | C2 | C3 | H14 | 91.1° | 67.5° |
| H13 | C2 | C3 | H14 | 27.2° | 52.2° |
| H16 | C11 | C12 | H18 | 134.2° | 122.6° |
| H17 | C11 | C12 | H18 | 12.2° | 0.2° |
