J6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.43Å | Aromatic |
| C1 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | O14 | sing | 1.35Å | 1.41Å | |
| C6 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.40Å | |
| C8 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | N13 | trip | 1.14Å | 1.17Å | |
| O14 | C15 | sing | 1.43Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C20 | sing | 1.50Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.50Å | 1.52Å | |
| C19 | C20 | doub | 1.30Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 123.7° | 120.3° |
| C2 | C1 | C4 | 118.4° | 119.0° |
| C1 | C2 | C5 | 119.0° | 119.2° |
| C1 | C2 | C6 | 121.9° | 119.7° |
| N3 | C1 | C4 | 117.8° | 120.7° |
| C1 | N3 | C7 | 117.3° | 121.8° |
| C1 | C4 | C8 | 118.3° | 119.9° |
| C1 | C4 | H1 | 120.8° | 120.1° |
| C5 | C2 | C6 | 119.1° | 121.1° |
| C2 | C5 | C9 | 118.1° | 118.0° |
| C2 | C5 | O14 | 113.4° | 121.0° |
| C2 | C6 | C10 | 118.7° | 119.7° |
| C2 | C6 | H2 | 120.7° | 120.1° |
| N3 | C7 | C9 | 123.1° | 121.4° |
| N3 | C7 | N11 | 120.2° | 119.3° |
| C4 | C8 | C10 | 123.2° | 121.0° |
| C8 | C4 | H1 | 120.9° | 120.1° |
| C4 | C8 | H3 | 118.5° | 119.6° |
| C9 | C5 | O14 | 128.5° | 121.0° |
| C5 | C9 | C7 | 118.8° | 119.3° |
| C5 | C9 | C12 | 126.8° | 120.4° |
| C5 | O14 | C15 | 117.5° | 117.0° |
| C6 | C10 | C8 | 119.5° | 120.8° |
| C10 | C6 | H2 | 120.6° | 120.2° |
| C6 | C10 | H4 | 120.3° | 119.6° |
| C9 | C7 | N11 | 116.6° | 119.3° |
| C7 | C9 | C12 | 114.4° | 120.3° |
| C7 | N11 | H9 | 109.5° | 120.0° |
| C7 | N11 | H10 | 109.5° | 120.0° |
| C10 | C8 | H3 | 118.4° | 119.4° |
| C8 | C10 | H4 | 120.3° | 119.6° |
| C9 | C12 | N13 | 171.3° | 179.9° |
| O14 | C15 | C16 | 100.5° | 109.3° |
| O14 | C15 | C20 | 106.6° | 109.3° |
| O14 | C15 | H5 | 111.0° | 109.3° |
| C16 | C15 | C20 | 118.4° | 110.1° |
| C15 | C16 | C17 | 114.4° | 108.5° |
| C16 | C15 | H5 | 110.0° | 109.4° |
| C15 | C16 | H11 | 108.2° | 109.6° |
| C15 | C16 | H12 | 108.2° | 109.7° |
| C15 | C20 | C19 | 116.9° | 124.1° |
| C20 | C15 | H5 | 109.9° | 109.4° |
| C15 | C20 | H8 | 121.6° | 118.0° |
| C16 | C17 | C18 | 108.7° | 108.4° |
| C16 | C17 | H6 | 109.7° | 109.6° |
| C16 | C17 | H7 | 109.7° | 109.8° |
| C17 | C16 | H11 | 108.2° | 109.6° |
| C17 | C16 | H12 | 108.2° | 109.7° |
| C17 | C18 | C19 | 110.6° | 110.2° |
| C18 | C17 | H6 | 109.7° | 109.7° |
| C18 | C17 | H7 | 109.7° | 109.7° |
| C17 | C18 | H13 | 109.2° | 109.4° |
| C17 | C18 | H14 | 109.2° | 109.4° |
| C18 | C19 | C20 | 117.8° | 124.0° |
| C19 | C18 | H13 | 109.2° | 109.3° |
| C19 | C18 | H14 | 109.2° | 109.3° |
| C18 | C19 | H15 | 121.1° | 118.0° |
| C19 | C20 | H8 | 121.5° | 117.9° |
| C20 | C19 | H15 | 121.1° | 118.0° |
| H6 | C17 | H7 | 109.5° | 109.7° |
| H9 | N11 | H10 | 109.4° | 120.0° |
| H11 | C16 | H12 | 109.4° | 109.8° |
| H13 | C18 | H14 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 178.2° | 179.9° |
| C1 | C2 | C5 | C6 | 179.9° | 180.0° |
| C2 | C1 | N3 | C7 | 0.8° | 0.0° |
| C2 | C1 | C4 | C8 | 0.6° | 0.0° |
| C1 | C2 | C5 | C9 | 0.0° | 0.0° |
| C1 | C2 | C5 | O14 | 179.8° | 179.9° |
| C1 | C2 | C6 | C10 | 1.1° | 0.0° |
| C2 | C1 | C4 | H1 | 179.4° | 180.0° |
| C1 | C2 | C6 | H2 | 178.9° | 179.9° |
| N3 | C1 | C2 | C5 | 0.6° | 0.0° |
| N3 | C1 | C2 | C6 | 179.4° | 179.9° |
| N3 | C1 | C4 | C8 | 178.8° | 180.0° |
| C1 | N3 | C7 | C9 | 0.2° | 0.0° |
| C1 | N3 | C7 | N11 | 179.9° | 180.0° |
| N3 | C1 | C4 | H1 | 1.1° | 0.1° |
| C4 | C1 | C2 | C5 | 178.8° | 180.0° |
| C4 | C1 | C2 | C6 | 1.3° | 0.0° |
| C4 | C1 | N3 | C7 | 178.9° | 179.9° |
| C1 | C4 | C8 | H1 | 180.0° | 180.0° |
| C1 | C4 | C8 | C10 | 0.2° | 0.1° |
| C1 | C4 | C8 | H3 | 179.8° | 179.9° |
| C2 | C5 | C9 | O14 | 179.7° | 179.9° |
| C5 | C2 | C6 | C10 | 179.0° | 180.0° |
| C2 | C5 | C9 | C7 | 0.5° | 0.0° |
| C2 | C5 | C9 | C12 | 177.1° | 180.0° |
| C2 | C5 | O14 | C15 | 147.6° | 90.0° |
| C5 | C2 | C6 | H2 | 1.0° | 0.1° |
| C6 | C2 | C5 | C9 | 179.9° | 179.9° |
| C6 | C2 | C5 | O14 | 0.1° | 0.1° |
| C2 | C6 | C10 | H2 | 180.0° | 179.9° |
| C2 | C6 | C10 | C8 | 0.3° | 0.0° |
| C2 | C6 | C10 | H4 | 179.8° | 180.0° |
| N3 | C7 | C9 | C5 | 0.4° | 0.0° |
| N3 | C7 | C9 | N11 | 179.9° | 180.0° |
| N3 | C7 | C9 | C12 | 177.4° | 180.0° |
| N3 | C7 | N11 | H9 | 0.0° | 0.1° |
| N3 | C7 | N11 | H10 | 120.0° | 180.0° |
| C4 | C8 | C10 | C6 | 0.4° | 0.0° |
| C4 | C8 | C10 | H3 | 180.0° | 180.0° |
| C4 | C8 | C10 | H4 | 179.5° | 179.9° |
| C5 | C9 | C7 | C12 | 177.0° | 180.0° |
| C5 | C9 | C7 | N11 | 179.5° | 180.0° |
| C5 | C9 | C12 | N13 | 145.6° | 75.2° |
| C9 | C5 | O14 | C15 | 32.2° | 90.0° |
| O14 | C5 | C9 | C7 | 179.8° | 180.0° |
| O14 | C5 | C9 | C12 | 3.2° | 0.0° |
| C5 | O14 | C15 | C16 | 178.1° | 150.0° |
| C5 | O14 | C15 | C20 | 57.8° | 89.3° |
| C5 | O14 | C15 | H5 | 61.8° | 30.3° |
| C6 | C10 | C8 | H4 | 180.0° | 179.9° |
| C6 | C10 | C8 | H3 | 179.6° | 179.9° |
| C7 | C9 | C12 | N13 | 31.2° | 104.8° |
| C9 | C7 | N11 | H9 | 179.9° | 179.9° |
| C9 | C7 | N11 | H10 | 59.9° | 0.0° |
| N11 | C7 | C9 | C12 | 2.5° | 0.0° |
| C7 | N11 | H9 | H10 | 120.0° | 179.9° |
| C10 | C8 | C4 | H1 | 179.8° | 180.0° |
| C8 | C10 | C6 | H2 | 179.8° | 179.9° |
| O14 | C15 | C16 | C20 | 115.5° | 120.2° |
| O14 | C15 | C16 | H5 | 117.1° | 119.6° |
| O14 | C15 | C20 | H5 | 120.4° | 119.6° |
| O14 | C15 | C16 | C17 | 133.3° | 169.6° |
| O14 | C15 | C20 | C19 | 101.9° | 137.3° |
| O14 | C15 | C20 | H8 | 78.1° | 42.7° |
| O14 | C15 | C16 | H11 | 106.0° | 70.7° |
| O14 | C15 | C16 | H12 | 12.6° | 49.9° |
| C16 | C15 | C20 | H5 | 127.4° | 120.2° |
| C15 | C16 | C17 | H11 | 120.7° | 119.6° |
| C15 | C16 | C17 | H12 | 120.8° | 119.8° |
| C15 | C16 | C17 | C18 | 55.7° | 67.5° |
| C16 | C15 | C20 | C19 | 10.3° | 17.1° |
| C15 | C16 | C17 | H6 | 64.2° | 52.2° |
| C15 | C16 | C17 | H7 | 175.5° | 172.7° |
| C16 | C15 | C20 | H8 | 169.7° | 162.8° |
| C15 | C16 | H11 | H12 | 117.8° | 120.5° |
| C20 | C15 | C16 | C17 | 17.8° | 49.5° |
| C15 | C20 | C19 | C18 | 0.3° | 0.4° |
| C15 | C20 | C19 | H8 | 180.0° | 180.0° |
| C20 | C15 | C16 | H11 | 138.5° | 169.1° |
| C20 | C15 | C16 | H12 | 103.0° | 70.3° |
| C15 | C20 | C19 | H15 | 179.8° | 179.6° |
| C16 | C17 | C18 | H6 | 119.9° | 119.7° |
| C16 | C17 | C18 | H7 | 119.9° | 119.9° |
| C16 | C17 | C18 | C19 | 65.6° | 49.5° |
| C17 | C16 | C15 | H5 | 109.6° | 70.7° |
| C16 | C17 | H6 | H7 | 120.4° | 120.6° |
| C17 | C16 | H11 | H12 | 117.7° | 120.5° |
| C16 | C17 | C18 | H13 | 174.2° | 169.7° |
| C16 | C17 | C18 | H14 | 54.5° | 70.8° |
| C17 | C18 | C19 | H13 | 120.2° | 120.2° |
| C17 | C18 | C19 | H14 | 120.2° | 120.3° |
| C17 | C18 | C19 | C20 | 38.0° | 17.1° |
| C18 | C17 | H6 | H7 | 120.4° | 120.5° |
| C18 | C17 | C16 | H11 | 176.4° | 172.9° |
| C18 | C17 | C16 | H12 | 65.1° | 52.3° |
| C17 | C18 | H13 | H14 | 119.5° | 119.7° |
| C17 | C18 | C19 | H15 | 142.0° | 162.9° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 54.2° | 70.2° |
| C19 | C18 | C17 | H7 | 174.5° | 169.3° |
| C18 | C19 | C20 | H8 | 179.7° | 179.5° |
| C19 | C18 | H13 | H14 | 119.5° | 119.6° |
| C19 | C20 | C15 | H5 | 137.7° | 103.1° |
| C20 | C19 | C18 | H13 | 158.2° | 137.3° |
| C20 | C19 | C18 | H14 | 82.2° | 103.1° |
| H1 | C4 | C8 | H3 | 0.2° | 0.1° |
| H2 | C6 | C10 | H4 | 0.2° | 0.1° |
| H3 | C8 | C10 | H4 | 0.5° | 0.1° |
| H5 | C15 | C20 | H8 | 42.3° | 76.9° |
| H5 | C15 | C16 | H11 | 11.1° | 48.9° |
| H5 | C15 | C16 | H12 | 129.7° | 169.5° |
| H6 | C17 | C16 | H11 | 56.5° | 67.4° |
| H6 | C17 | C16 | H12 | 175.0° | 172.0° |
| H6 | C17 | C18 | H13 | 65.9° | 50.0° |
| H6 | C17 | C18 | H14 | 174.4° | 169.6° |
| H7 | C17 | C16 | H11 | 63.7° | 53.1° |
| H7 | C17 | C16 | H12 | 54.8° | 67.5° |
| H7 | C17 | C18 | H13 | 54.3° | 70.5° |
| H7 | C17 | C18 | H14 | 65.4° | 49.1° |
| H8 | C20 | C19 | H15 | 0.3° | 0.4° |
| H13 | C18 | C19 | H15 | 21.8° | 42.7° |
| H14 | C18 | C19 | H15 | 97.8° | 76.8° |
