I6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N11 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | O12 | sing | 1.43Å | 1.44Å | |
| C10 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C1 | sing | 1.48Å | 1.48Å | |
| O12 | C3 | sing | 1.36Å | 1.40Å | |
| C1 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N6 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.51Å | Aromatic |
| N6 | C8 | sing | 1.37Å | 1.31Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C14 | C15 | 120.2° | 120.8° |
| C14 | N11 | C13 | 121.6° | 122.0° |
| N11 | C14 | H3 | 119.9° | 119.5° |
| C14 | C15 | C10 | 119.3° | 119.1° |
| C15 | C14 | H3 | 119.9° | 119.6° |
| C14 | C15 | H4 | 120.4° | 120.4° |
| N11 | C13 | C16 | 120.4° | 120.9° |
| N11 | C13 | H2 | 119.8° | 119.5° |
| C15 | C10 | C16 | 119.1° | 118.1° |
| C15 | C10 | C1 | 121.9° | 120.9° |
| C10 | C15 | H4 | 120.3° | 120.5° |
| C13 | C16 | C10 | 119.3° | 119.0° |
| C16 | C13 | H2 | 119.8° | 119.6° |
| C13 | C16 | H5 | 120.3° | 120.5° |
| C17 | O12 | C3 | 122.6° | 117.0° |
| O12 | C17 | H6 | 109.5° | 109.5° |
| O12 | C17 | H7 | 109.5° | 109.4° |
| O12 | C17 | H8 | 109.5° | 109.4° |
| C16 | C10 | C1 | 118.9° | 120.9° |
| C10 | C16 | H5 | 120.3° | 120.5° |
| C10 | C1 | C3 | 120.9° | 119.9° |
| C10 | C1 | C2 | 117.1° | 119.8° |
| O12 | C3 | C1 | 118.9° | 119.9° |
| O12 | C3 | C7 | 121.2° | 119.9° |
| C3 | C1 | C2 | 121.9° | 120.4° |
| C1 | C3 | C7 | 119.9° | 120.1° |
| C1 | C2 | C4 | 117.4° | 119.8° |
| C1 | C2 | H1 | 121.3° | 120.1° |
| C3 | C7 | C5 | 117.6° | 119.8° |
| C3 | C7 | H10 | 121.2° | 120.1° |
| C2 | C4 | C5 | 120.9° | 119.6° |
| C2 | C4 | N6 | 129.5° | 133.2° |
| C4 | C2 | H1 | 121.3° | 120.0° |
| C7 | C5 | C4 | 122.3° | 120.2° |
| C7 | C5 | C9 | 134.8° | 133.8° |
| C5 | C7 | H10 | 121.2° | 120.1° |
| C5 | C4 | N6 | 109.7° | 107.1° |
| C4 | C5 | C9 | 102.8° | 106.0° |
| C4 | N6 | C8 | 110.9° | 109.8° |
| C4 | N6 | H9 | 124.5° | 125.1° |
| C5 | C9 | C8 | 106.1° | 107.1° |
| C5 | C9 | H12 | 127.0° | 126.5° |
| N6 | C8 | C9 | 110.5° | 110.0° |
| C8 | N6 | H9 | 124.6° | 125.1° |
| N6 | C8 | H11 | 124.8° | 125.0° |
| C9 | C8 | H11 | 124.7° | 125.0° |
| C8 | C9 | H12 | 126.9° | 126.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C14 | C15 | H3 | 180.0° | 179.5° |
| N11 | C14 | C15 | C10 | 0.8° | 0.8° |
| C14 | N11 | C13 | C16 | 0.1° | 0.1° |
| C14 | N11 | C13 | H2 | 179.9° | 179.8° |
| N11 | C14 | C15 | H4 | 179.2° | 180.0° |
| C15 | C14 | N11 | C13 | 0.0° | 0.6° |
| C14 | C15 | C10 | H4 | 180.0° | 179.2° |
| C14 | C15 | C10 | C16 | 1.7° | 0.5° |
| C14 | C15 | C10 | C1 | 178.6° | 179.5° |
| N11 | C13 | C16 | H2 | 180.0° | 179.8° |
| N11 | C13 | C16 | C10 | 1.0° | 0.2° |
| C13 | N11 | C14 | H3 | 180.0° | 180.0° |
| N11 | C13 | C16 | H5 | 179.0° | 179.8° |
| C15 | C10 | C16 | C13 | 1.8° | 0.0° |
| C15 | C10 | C16 | C1 | 176.9° | 180.0° |
| C15 | C10 | C1 | C3 | 67.5° | 130.0° |
| C15 | C10 | C1 | C2 | 115.0° | 49.7° |
| C10 | C15 | C14 | H3 | 179.2° | 179.7° |
| C15 | C10 | C16 | H5 | 178.2° | 179.9° |
| C13 | C16 | C10 | H5 | 180.0° | 180.0° |
| C13 | C16 | C10 | C1 | 178.8° | 180.0° |
| C17 | O12 | C3 | C1 | 174.3° | 180.0° |
| C17 | O12 | C3 | C7 | 6.1° | 0.0° |
| O12 | C17 | H6 | H7 | 120.0° | 119.9° |
| O12 | C17 | H6 | H8 | 120.0° | 120.0° |
| O12 | C17 | H7 | H8 | 120.0° | 119.9° |
| C16 | C10 | C1 | C3 | 115.7° | 50.0° |
| C16 | C10 | C1 | C2 | 61.8° | 130.3° |
| C10 | C16 | C13 | H2 | 179.0° | 179.9° |
| C16 | C10 | C15 | H4 | 178.3° | 179.7° |
| C10 | C1 | C3 | O12 | 2.2° | 0.3° |
| C10 | C1 | C3 | C2 | 177.4° | 179.7° |
| C10 | C1 | C3 | C7 | 177.4° | 179.7° |
| C10 | C1 | C2 | C4 | 177.8° | 179.7° |
| C10 | C1 | C2 | H1 | 2.2° | 0.4° |
| C1 | C10 | C15 | H4 | 1.4° | 0.3° |
| C1 | C10 | C16 | H5 | 1.3° | 0.1° |
| O12 | C3 | C1 | C7 | 179.6° | 180.0° |
| O12 | C3 | C1 | C2 | 179.6° | 180.0° |
| O12 | C3 | C7 | C5 | 179.1° | 180.0° |
| C3 | O12 | C17 | H6 | 180.0° | 180.0° |
| C3 | O12 | C17 | H7 | 60.0° | 60.0° |
| C3 | O12 | C17 | H8 | 60.0° | 59.9° |
| O12 | C3 | C7 | H10 | 0.9° | 0.0° |
| C3 | C1 | C2 | C4 | 0.3° | 0.0° |
| C1 | C3 | C7 | C5 | 0.5° | 0.0° |
| C3 | C1 | C2 | H1 | 179.7° | 179.9° |
| C1 | C3 | C7 | H10 | 179.5° | 180.0° |
| C2 | C1 | C3 | C7 | 0.0° | 0.0° |
| C1 | C2 | C4 | H1 | 180.0° | 179.9° |
| C1 | C2 | C4 | C5 | 1.2° | 0.0° |
| C1 | C2 | C4 | N6 | 179.8° | 180.0° |
| C3 | C7 | C5 | H10 | 180.0° | 180.0° |
| C3 | C7 | C5 | C4 | 1.4° | 0.0° |
| C3 | C7 | C5 | C9 | 177.4° | 179.9° |
| C2 | C4 | C5 | C7 | 1.8° | 0.0° |
| C2 | C4 | C5 | N6 | 179.2° | 180.0° |
| C2 | C4 | C5 | C9 | 178.9° | 180.0° |
| C2 | C4 | N6 | C8 | 179.1° | 180.0° |
| C2 | C4 | N6 | H9 | 0.9° | 0.0° |
| C7 | C5 | C4 | C9 | 177.1° | 179.9° |
| C7 | C5 | C4 | N6 | 179.0° | 180.0° |
| C7 | C5 | C9 | C8 | 178.0° | 180.0° |
| C7 | C5 | C9 | H12 | 2.0° | 0.0° |
| C5 | C4 | N6 | C8 | 1.8° | 0.0° |
| C4 | C5 | C9 | C8 | 1.5° | 0.0° |
| C5 | C4 | C2 | H1 | 178.8° | 179.9° |
| C5 | C4 | N6 | H9 | 178.2° | 180.0° |
| C4 | C5 | C7 | H10 | 178.6° | 180.0° |
| C4 | C5 | C9 | H12 | 178.5° | 180.0° |
| N6 | C4 | C5 | C9 | 2.0° | 0.0° |
| C4 | N6 | C8 | H9 | 180.0° | 180.0° |
| C4 | N6 | C8 | C9 | 0.8° | 0.0° |
| N6 | C4 | C2 | H1 | 0.2° | 0.1° |
| C4 | N6 | C8 | H11 | 179.2° | 180.0° |
| C5 | C9 | C8 | N6 | 0.5° | 0.0° |
| C5 | C9 | C8 | H12 | 180.0° | 180.0° |
| C9 | C5 | C7 | H10 | 2.6° | 0.1° |
| C5 | C9 | C8 | H11 | 179.5° | 180.0° |
| N6 | C8 | C9 | H11 | 180.0° | 180.0° |
| N6 | C8 | C9 | H12 | 179.5° | 180.0° |
| C9 | C8 | N6 | H9 | 179.2° | 180.0° |
| H2 | C13 | C16 | H5 | 1.0° | 0.0° |
| H3 | C14 | C15 | H4 | 0.8° | 0.5° |
| H6 | C17 | H7 | H8 | 120.0° | 120.1° |
| H9 | N6 | C8 | H11 | 0.8° | 0.0° |
| H11 | C8 | C9 | H12 | 0.5° | 0.0° |
