7IQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.56Å | 1.55Å | |
| C18 | C17 | sing | 1.54Å | 1.54Å | |
| C19 | N21 | sing | 1.45Å | 1.46Å | |
| C19 | C14 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.54Å | 1.54Å | |
| N21 | C22 | sing | 1.35Å | 1.35Å | |
| C16 | C14 | sing | 1.54Å | 1.55Å | |
| C14 | N12 | sing | 1.46Å | 1.46Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| C22 | C11 | sing | 1.45Å | 1.47Å | |
| N12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | N13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| N13 | C9 | doub | 1.32Å | 1.31Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N8 | sing | 1.40Å | 1.39Å | |
| N8 | C7 | sing | 1.47Å | 1.47Å | |
| N8 | C2 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 106.1° | 104.8° |
| C18 | C19 | N21 | 107.3° | 108.6° |
| C18 | C19 | C14 | 103.0° | 102.7° |
| C19 | C18 | H16 | 110.3° | 110.5° |
| C19 | C18 | H17 | 110.3° | 110.5° |
| C18 | C19 | H18 | 109.9° | 110.4° |
| C18 | C17 | C16 | 106.7° | 106.6° |
| C18 | C17 | H14 | 110.1° | 110.0° |
| C18 | C17 | H15 | 110.1° | 110.1° |
| C17 | C18 | H16 | 110.3° | 111.0° |
| C17 | C18 | H17 | 110.3° | 109.6° |
| N21 | C19 | C14 | 115.0° | 113.0° |
| C19 | N21 | C22 | 125.9° | 123.5° |
| N21 | C19 | H18 | 111.2° | 110.2° |
| C19 | N21 | H20 | 117.1° | 118.3° |
| C19 | C14 | C16 | 107.0° | 105.5° |
| C19 | C14 | N12 | 112.5° | 111.1° |
| C19 | C14 | H3 | 108.7° | 109.9° |
| C14 | C19 | H18 | 110.1° | 111.7° |
| C17 | C16 | C14 | 106.1° | 106.5° |
| C17 | C16 | H12 | 110.3° | 110.0° |
| C17 | C16 | H13 | 110.3° | 110.1° |
| C16 | C17 | H14 | 110.2° | 110.1° |
| C16 | C17 | H15 | 110.2° | 110.0° |
| N21 | C22 | O23 | 121.1° | 121.3° |
| N21 | C22 | C11 | 116.4° | 117.0° |
| C22 | N21 | H20 | 117.1° | 118.3° |
| C16 | C14 | N12 | 110.1° | 110.4° |
| C16 | C14 | H3 | 108.6° | 109.9° |
| C14 | C16 | H12 | 110.3° | 110.0° |
| C14 | C16 | H13 | 110.3° | 110.1° |
| C14 | N12 | C11 | 124.1° | 122.7° |
| C14 | N12 | N13 | 128.3° | 129.8° |
| N12 | C14 | H3 | 109.8° | 109.9° |
| O23 | C22 | C11 | 122.5° | 121.7° |
| C22 | C11 | N12 | 120.6° | 121.0° |
| C22 | C11 | C10 | 131.7° | 131.3° |
| C11 | N12 | N13 | 107.6° | 107.4° |
| N12 | C11 | C10 | 107.6° | 107.7° |
| N12 | N13 | C9 | 108.8° | 108.8° |
| C11 | C10 | C9 | 106.9° | 107.4° |
| C11 | C10 | H8 | 126.5° | 126.4° |
| N13 | C9 | C10 | 109.0° | 108.6° |
| N13 | C9 | N8 | 123.0° | 125.7° |
| C10 | C9 | N8 | 128.0° | 125.7° |
| C9 | C10 | H8 | 126.6° | 126.2° |
| C9 | N8 | C7 | 112.4° | 111.0° |
| C9 | N8 | C2 | 116.2° | 111.0° |
| C7 | N8 | C2 | 115.4° | 110.7° |
| N8 | C7 | C6 | 108.5° | 109.2° |
| N8 | C7 | H6 | 109.7° | 109.5° |
| N8 | C7 | H7 | 109.7° | 109.6° |
| N8 | C2 | C1 | 110.8° | 109.5° |
| N8 | C2 | C4 | 108.3° | 109.3° |
| N8 | C2 | H19 | 109.8° | 109.5° |
| C7 | C6 | O5 | 107.9° | 109.3° |
| C7 | C6 | H4 | 109.9° | 109.5° |
| C7 | C6 | H5 | 109.9° | 109.5° |
| C6 | C7 | H6 | 109.7° | 109.5° |
| C6 | C7 | H7 | 109.7° | 109.5° |
| C1 | C2 | C4 | 110.1° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H19 | 108.9° | 109.5° |
| C2 | C4 | O5 | 110.4° | 109.2° |
| C2 | C4 | H1 | 109.2° | 109.5° |
| C2 | C4 | H2 | 109.3° | 109.6° |
| C4 | C2 | H19 | 108.9° | 109.5° |
| C6 | O5 | C4 | 114.5° | 113.7° |
| O5 | C6 | H4 | 109.9° | 109.5° |
| O5 | C6 | H5 | 109.9° | 109.5° |
| O5 | C4 | H1 | 109.2° | 109.5° |
| O5 | C4 | H2 | 109.2° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 110.0° |
| H14 | C17 | H15 | 109.5° | 110.0° |
| H16 | C18 | H17 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 119.5° | 119.2° |
| C19 | C18 | C17 | H17 | 119.5° | 118.5° |
| C18 | C19 | N21 | C14 | 113.9° | 113.2° |
| C18 | C19 | N21 | H18 | 120.2° | 121.0° |
| C18 | C19 | C14 | H18 | 117.1° | 118.3° |
| C19 | C18 | C17 | C16 | 22.9° | 22.9° |
| C18 | C19 | N21 | C22 | 93.7° | 147.7° |
| C18 | C19 | C14 | C16 | 31.0° | 35.6° |
| C18 | C19 | C14 | N12 | 90.0° | 155.3° |
| C18 | C19 | C14 | H3 | 148.2° | 82.9° |
| C19 | C18 | C17 | H14 | 96.7° | 96.4° |
| C19 | C18 | C17 | H15 | 142.5° | 142.2° |
| C19 | C18 | H16 | H17 | 121.6° | 122.5° |
| C18 | C19 | N21 | H20 | 86.4° | 32.2° |
| C17 | C18 | C19 | N21 | 154.9° | 83.9° |
| C17 | C18 | C19 | C14 | 33.1° | 36.0° |
| C18 | C17 | C16 | H14 | 119.5° | 119.3° |
| C18 | C17 | C16 | H15 | 119.5° | 119.3° |
| C18 | C17 | C16 | C14 | 3.5° | 0.8° |
| C18 | C17 | C16 | H12 | 122.9° | 120.0° |
| C18 | C17 | C16 | H13 | 116.0° | 118.5° |
| C18 | C17 | H14 | H15 | 121.2° | 121.4° |
| C17 | C18 | H16 | H17 | 121.5° | 121.7° |
| C17 | C18 | C19 | H18 | 84.1° | 155.2° |
| N21 | C19 | C14 | H18 | 126.5° | 125.0° |
| C19 | N21 | C22 | H20 | 180.0° | 180.0° |
| N21 | C19 | C14 | C16 | 147.4° | 81.1° |
| N21 | C19 | C14 | N12 | 26.4° | 38.5° |
| C19 | N21 | C22 | O23 | 178.8° | 168.5° |
| C19 | N21 | C22 | C11 | 2.1° | 11.5° |
| N21 | C19 | C14 | H3 | 95.4° | 160.4° |
| N21 | C19 | C18 | H16 | 85.7° | 35.7° |
| N21 | C19 | C18 | H17 | 35.4° | 158.2° |
| C19 | C14 | C16 | C17 | 17.4° | 21.9° |
| C14 | C19 | N21 | C22 | 20.3° | 34.6° |
| C19 | C14 | C16 | N12 | 122.5° | 120.1° |
| C19 | C14 | C16 | H3 | 117.2° | 118.5° |
| C19 | C14 | N12 | H3 | 121.3° | 121.8° |
| C19 | C14 | N12 | C11 | 18.1° | 24.8° |
| C19 | C14 | N12 | N13 | 162.7° | 155.4° |
| C19 | C14 | C16 | H12 | 102.0° | 97.3° |
| C19 | C14 | C16 | H13 | 136.9° | 141.3° |
| C14 | C19 | C18 | H16 | 152.6° | 155.6° |
| C14 | C19 | C18 | H17 | 86.3° | 82.0° |
| C14 | C19 | N21 | H20 | 159.7° | 145.4° |
| C17 | C16 | C14 | H12 | 119.4° | 119.2° |
| C17 | C16 | C14 | H13 | 119.5° | 119.4° |
| C17 | C16 | C14 | N12 | 105.1° | 142.0° |
| C17 | C16 | C14 | H3 | 134.7° | 96.6° |
| C17 | C16 | H12 | H13 | 121.5° | 121.5° |
| C16 | C17 | H14 | H15 | 121.3° | 121.4° |
| C16 | C17 | C18 | H16 | 142.4° | 142.1° |
| C16 | C17 | C18 | H17 | 96.6° | 95.6° |
| N21 | C22 | O23 | C11 | 179.1° | 180.0° |
| N21 | C22 | C11 | N12 | 8.9° | 6.2° |
| N21 | C22 | C11 | C10 | 171.7° | 172.4° |
| C22 | N21 | C19 | H18 | 146.2° | 91.2° |
| C16 | C14 | N12 | H3 | 119.5° | 121.4° |
| C16 | C14 | N12 | C11 | 137.3° | 91.9° |
| C16 | C14 | N12 | N13 | 43.5° | 87.9° |
| C14 | C16 | H12 | H13 | 121.6° | 121.4° |
| C14 | C16 | C17 | H14 | 116.1° | 118.5° |
| C14 | C16 | C17 | H15 | 123.0° | 120.1° |
| C16 | C14 | C19 | H18 | 86.1° | 153.9° |
| C14 | N12 | C11 | C22 | 0.3° | 2.3° |
| C14 | N12 | C11 | N13 | 179.3° | 179.8° |
| C14 | N12 | C11 | C10 | 179.3° | 178.8° |
| C14 | N12 | N13 | C9 | 179.5° | 178.9° |
| N12 | C14 | C16 | H12 | 135.5° | 22.8° |
| N12 | C14 | C16 | H13 | 14.4° | 98.6° |
| N12 | C14 | C19 | H18 | 153.0° | 86.4° |
| O23 | C22 | C11 | N12 | 170.2° | 173.8° |
| O23 | C22 | C11 | C10 | 9.2° | 7.6° |
| O23 | C22 | N21 | H20 | 1.2° | 11.5° |
| C22 | C11 | N12 | C10 | 179.5° | 178.9° |
| C22 | C11 | N12 | N13 | 179.6° | 177.9° |
| C22 | C11 | C10 | C9 | 179.7° | 178.0° |
| C22 | C11 | C10 | H8 | 0.3° | 0.2° |
| C11 | C22 | N21 | H20 | 177.9° | 168.5° |
| C11 | N12 | N13 | C9 | 0.2° | 0.9° |
| N12 | C11 | C10 | C9 | 0.3° | 0.8° |
| C11 | N12 | C14 | H3 | 103.2° | 146.7° |
| N12 | C11 | C10 | H8 | 179.7° | 179.0° |
| N13 | N12 | C11 | C10 | 0.1° | 1.0° |
| N12 | N13 | C9 | C10 | 0.3° | 0.4° |
| N12 | N13 | C9 | N8 | 178.9° | 179.7° |
| N13 | N12 | C14 | H3 | 76.0° | 33.6° |
| C11 | C10 | C9 | N13 | 0.4° | 0.3° |
| C11 | C10 | C9 | H8 | 180.0° | 178.2° |
| C11 | C10 | C9 | N8 | 178.8° | 179.7° |
| N13 | C9 | C10 | N8 | 178.4° | 180.0° |
| N13 | C9 | N8 | C7 | 19.7° | 123.9° |
| N13 | C9 | N8 | C2 | 155.8° | 0.3° |
| N13 | C9 | C10 | H8 | 179.6° | 178.5° |
| C10 | C9 | N8 | C7 | 162.0° | 56.1° |
| C10 | C9 | N8 | C2 | 26.0° | 179.7° |
| C9 | N8 | C7 | C2 | 136.4° | 123.8° |
| C9 | N8 | C7 | C6 | 166.9° | 177.6° |
| C9 | N8 | C2 | C1 | 67.2° | 62.5° |
| C9 | N8 | C2 | C4 | 172.0° | 177.6° |
| C9 | N8 | C7 | H6 | 47.1° | 62.5° |
| C9 | N8 | C7 | H7 | 73.2° | 57.6° |
| N8 | C9 | C10 | H8 | 1.2° | 1.5° |
| C9 | N8 | C2 | H19 | 53.2° | 57.7° |
| N8 | C7 | C6 | H6 | 119.8° | 119.9° |
| N8 | C7 | C6 | H7 | 119.9° | 120.0° |
| C7 | N8 | C2 | C1 | 67.6° | 61.3° |
| C7 | N8 | C2 | C4 | 53.3° | 58.6° |
| N8 | C7 | C6 | O5 | 56.7° | 56.9° |
| N8 | C7 | C6 | H4 | 63.1° | 63.2° |
| N8 | C7 | C6 | H5 | 176.5° | 176.8° |
| N8 | C7 | H6 | H7 | 120.5° | 120.2° |
| C7 | N8 | C2 | H19 | 172.1° | 178.6° |
| C2 | N8 | C7 | C6 | 56.6° | 58.6° |
| N8 | C2 | C1 | C4 | 119.8° | 119.8° |
| N8 | C2 | C1 | H19 | 120.9° | 120.1° |
| N8 | C2 | C4 | H19 | 119.3° | 120.0° |
| N8 | C2 | C4 | O5 | 51.4° | 56.9° |
| N8 | C2 | C4 | H1 | 171.5° | 176.8° |
| N8 | C2 | C4 | H2 | 68.7° | 63.1° |
| C2 | N8 | C7 | H6 | 176.5° | 61.3° |
| C2 | N8 | C7 | H7 | 63.2° | 178.6° |
| N8 | C2 | C1 | H9 | 180.0° | 59.8° |
| N8 | C2 | C1 | H10 | 60.0° | 60.2° |
| N8 | C2 | C1 | H11 | 60.0° | 179.8° |
| C7 | C6 | O5 | H4 | 119.7° | 120.0° |
| C7 | C6 | O5 | H5 | 119.8° | 120.0° |
| C7 | C6 | O5 | C4 | 61.5° | 58.7° |
| C7 | C6 | H4 | H5 | 120.7° | 120.1° |
| C6 | C7 | H6 | H7 | 120.5° | 120.1° |
| C1 | C2 | C4 | H19 | 119.3° | 120.1° |
| C1 | C2 | C4 | O5 | 69.9° | 63.1° |
| C1 | C2 | C4 | H1 | 50.2° | 56.8° |
| C1 | C2 | C4 | H2 | 169.9° | 177.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C4 | O5 | C6 | 59.5° | 58.7° |
| C2 | C4 | O5 | H1 | 120.1° | 119.9° |
| C2 | C4 | O5 | H2 | 120.2° | 120.0° |
| C2 | C4 | H1 | H2 | 119.6° | 120.2° |
| C4 | C2 | C1 | H9 | 60.2° | 60.0° |
| C4 | C2 | C1 | H10 | 59.8° | 180.0° |
| C4 | C2 | C1 | H11 | 179.8° | 60.0° |
| C6 | O5 | C4 | H1 | 179.6° | 178.6° |
| C6 | O5 | C4 | H2 | 60.7° | 61.3° |
| O5 | C6 | H4 | H5 | 120.7° | 120.0° |
| O5 | C6 | C7 | H6 | 176.5° | 63.1° |
| O5 | C6 | C7 | H7 | 63.2° | 176.9° |
| O5 | C4 | H1 | H2 | 119.5° | 120.0° |
| C4 | O5 | C6 | H4 | 58.3° | 61.4° |
| C4 | O5 | C6 | H5 | 178.8° | 178.7° |
| O5 | C4 | C2 | H19 | 170.7° | 176.8° |
| H1 | C4 | C2 | H19 | 69.1° | 63.3° |
| H2 | C4 | C2 | H19 | 50.6° | 56.9° |
| H3 | C14 | C16 | H12 | 15.2° | 144.2° |
| H3 | C14 | C16 | H13 | 105.9° | 22.8° |
| H3 | C14 | C19 | H18 | 31.1° | 35.4° |
| H4 | C6 | C7 | H6 | 56.7° | 176.9° |
| H4 | C6 | C7 | H7 | 177.1° | 56.8° |
| H5 | C6 | C7 | H6 | 63.7° | 56.9° |
| H5 | C6 | C7 | H7 | 56.6° | 63.2° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H19 | 59.1° | 179.9° |
| H10 | C1 | C2 | H19 | 179.2° | 59.9° |
| H11 | C1 | C2 | H19 | 60.9° | 60.0° |
| H12 | C16 | C17 | H14 | 3.4° | 0.7° |
| H12 | C16 | C17 | H15 | 117.5° | 120.7° |
| H13 | C16 | C17 | H14 | 124.4° | 122.2° |
| H13 | C16 | C17 | H15 | 3.5° | 0.8° |
| H14 | C17 | C18 | H16 | 22.8° | 22.8° |
| H14 | C17 | C18 | H17 | 143.8° | 145.0° |
| H15 | C17 | C18 | H16 | 98.0° | 98.6° |
| H15 | C17 | C18 | H17 | 23.0° | 23.6° |
| H16 | C18 | C19 | H18 | 35.3° | 85.2° |
| H17 | C18 | C19 | H18 | 156.4° | 37.3° |
| H18 | C19 | N21 | H20 | 33.8° | 88.8° |
