IWY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.48Å | 1.48Å | |
| C2 | C7 | sing | 1.48Å | 1.47Å | |
| C2 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C12 | sing | 1.46Å | 1.47Å | |
| N3 | N4 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | N10 | sing | 1.35Å | 1.36Å | |
| C6 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | O11 | sing | 1.35Å | 1.37Å | |
| C7 | O9 | doub | 1.21Å | 1.22Å | |
| N10 | C13 | sing | 1.46Å | 1.47Å | |
| O11 | C14 | sing | 1.45Å | 1.49Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | C2 | 106.5° | 107.0° |
| N3 | C1 | C6 | 124.7° | 126.5° |
| C1 | N3 | C12 | 128.7° | 125.9° |
| C1 | N3 | N4 | 107.8° | 108.2° |
| C2 | C1 | C6 | 128.7° | 126.5° |
| C1 | C2 | C7 | 131.1° | 126.4° |
| C1 | C2 | C5 | 107.6° | 107.1° |
| C1 | C6 | N10 | 119.0° | 120.0° |
| C1 | C6 | O8 | 119.8° | 120.0° |
| C7 | C2 | C5 | 121.1° | 126.4° |
| C2 | C7 | O11 | 118.9° | 120.0° |
| C2 | C7 | O9 | 118.7° | 120.0° |
| C2 | C5 | N4 | 108.4° | 108.5° |
| C2 | C5 | H1 | 125.8° | 125.7° |
| C12 | N3 | N4 | 123.5° | 125.9° |
| N3 | C12 | H10 | 109.5° | 109.5° |
| N3 | C12 | H11 | 109.5° | 109.5° |
| N3 | C12 | H12 | 109.5° | 109.5° |
| N3 | N4 | C5 | 109.6° | 109.2° |
| N4 | C5 | H1 | 125.8° | 125.8° |
| N10 | C6 | O8 | 121.2° | 120.0° |
| C6 | N10 | C13 | 119.7° | 120.0° |
| C6 | N10 | H9 | 120.2° | 120.0° |
| O11 | C7 | O9 | 122.3° | 120.0° |
| C7 | O11 | C14 | 117.5° | 117.0° |
| N10 | C13 | C15 | 109.8° | 109.5° |
| N10 | C13 | H2 | 109.4° | 109.5° |
| N10 | C13 | H3 | 109.4° | 109.5° |
| C13 | N10 | H9 | 120.2° | 120.0° |
| O11 | C14 | C16 | 119.7° | 109.5° |
| O11 | C14 | H13 | 106.9° | 109.5° |
| O11 | C14 | H14 | 106.9° | 109.5° |
| C13 | C15 | C17 | 107.5° | 109.5° |
| C15 | C13 | H2 | 109.4° | 109.5° |
| C15 | C13 | H3 | 109.4° | 109.5° |
| C13 | C15 | H4 | 110.0° | 109.5° |
| C13 | C15 | H5 | 110.0° | 109.5° |
| C16 | C14 | H13 | 106.8° | 109.4° |
| C16 | C14 | H14 | 106.9° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.4° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C17 | C15 | H4 | 110.0° | 109.5° |
| C17 | C15 | H5 | 110.0° | 109.5° |
| C15 | C17 | H6 | 109.5° | 109.5° |
| C15 | C17 | H7 | 109.4° | 109.4° |
| C15 | C17 | H8 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.4° | 109.4° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H17 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | C2 | C6 | 178.7° | 179.9° |
| N3 | C1 | C2 | C7 | 177.0° | 180.0° |
| N3 | C1 | C2 | C5 | 1.7° | 0.0° |
| C1 | N3 | C12 | N4 | 178.5° | 179.7° |
| C1 | N3 | N4 | C5 | 1.3° | 0.4° |
| N3 | C1 | C6 | N10 | 169.1° | 87.0° |
| N3 | C1 | C6 | O8 | 10.4° | 93.0° |
| C1 | N3 | C12 | H10 | 178.5° | 94.5° |
| C1 | N3 | C12 | H11 | 61.5° | 25.6° |
| C1 | N3 | C12 | H12 | 58.5° | 145.5° |
| C1 | C2 | C7 | C5 | 174.7° | 180.0° |
| C2 | C1 | N3 | C12 | 178.4° | 179.9° |
| C2 | C1 | N3 | N4 | 0.3° | 0.2° |
| C1 | C2 | C5 | N4 | 2.6° | 0.3° |
| C2 | C1 | C6 | N10 | 12.5° | 92.9° |
| C2 | C1 | C6 | O8 | 168.1° | 87.1° |
| C1 | C2 | C7 | O11 | 177.6° | 180.0° |
| C1 | C2 | C7 | O9 | 6.9° | 0.0° |
| C1 | C2 | C5 | H1 | 177.4° | 179.9° |
| C6 | C1 | C2 | C7 | 4.3° | 0.1° |
| C6 | C1 | C2 | C5 | 179.6° | 179.9° |
| C6 | C1 | N3 | C12 | 0.4° | 0.0° |
| C6 | C1 | N3 | N4 | 179.1° | 179.7° |
| C1 | C6 | N10 | O8 | 179.4° | 180.0° |
| C1 | C6 | N10 | C13 | 179.5° | 174.7° |
| C1 | C6 | N10 | H9 | 0.5° | 5.3° |
| C7 | C2 | C5 | N4 | 178.4° | 179.8° |
| C2 | C7 | O11 | O9 | 175.4° | 180.0° |
| C2 | C7 | O11 | C14 | 176.0° | 180.0° |
| C7 | C2 | C5 | H1 | 1.6° | 0.1° |
| C2 | C5 | N4 | N3 | 2.4° | 0.4° |
| C2 | C5 | N4 | H1 | 180.0° | 179.7° |
| C5 | C2 | C7 | O11 | 7.7° | 0.1° |
| C5 | C2 | C7 | O9 | 167.8° | 179.9° |
| C12 | N3 | N4 | C5 | 179.9° | 179.9° |
| N3 | C12 | H10 | H11 | 120.0° | 120.1° |
| N3 | C12 | H10 | H12 | 120.0° | 120.0° |
| N3 | C12 | H11 | H12 | 120.0° | 120.0° |
| N3 | N4 | C5 | H1 | 177.6° | 179.9° |
| N4 | N3 | C12 | H10 | 0.0° | 85.2° |
| N4 | N3 | C12 | H11 | 120.0° | 154.8° |
| N4 | N3 | C12 | H12 | 120.0° | 34.8° |
| C6 | N10 | C13 | H9 | 180.0° | 180.0° |
| C6 | N10 | C13 | C15 | 50.2° | 180.0° |
| C6 | N10 | C13 | H2 | 69.9° | 60.0° |
| C6 | N10 | C13 | H3 | 170.2° | 59.9° |
| O8 | C6 | N10 | C13 | 1.1° | 5.3° |
| O8 | C6 | N10 | H9 | 178.9° | 174.7° |
| C7 | O11 | C14 | C16 | 179.5° | 180.0° |
| C7 | O11 | C14 | H13 | 58.0° | 60.0° |
| C7 | O11 | C14 | H14 | 59.1° | 60.0° |
| O9 | C7 | O11 | C14 | 0.6° | 0.0° |
| N10 | C13 | C15 | H2 | 120.1° | 120.1° |
| N10 | C13 | C15 | H3 | 120.1° | 120.0° |
| N10 | C13 | C15 | C17 | 96.8° | 180.0° |
| N10 | C13 | H2 | H3 | 119.9° | 120.0° |
| N10 | C13 | C15 | H4 | 22.9° | 60.0° |
| N10 | C13 | C15 | H5 | 143.5° | 59.9° |
| O11 | C14 | C16 | H13 | 121.5° | 120.0° |
| O11 | C14 | C16 | H14 | 121.5° | 120.0° |
| O11 | C14 | H13 | H14 | 115.4° | 120.0° |
| O11 | C14 | C16 | H15 | 180.0° | 60.0° |
| O11 | C14 | C16 | H16 | 60.0° | 60.0° |
| O11 | C14 | C16 | H17 | 60.0° | 180.0° |
| C13 | C15 | C17 | H4 | 119.7° | 120.0° |
| C13 | C15 | C17 | H5 | 119.7° | 120.0° |
| C15 | C13 | H2 | H3 | 119.8° | 119.9° |
| C13 | C15 | H4 | H5 | 120.9° | 120.0° |
| C13 | C15 | C17 | H6 | 180.0° | 60.0° |
| C13 | C15 | C17 | H7 | 60.0° | 180.0° |
| C13 | C15 | C17 | H8 | 60.0° | 60.1° |
| C15 | C13 | N10 | H9 | 129.8° | 0.0° |
| C16 | C14 | H13 | H14 | 115.4° | 120.0° |
| C14 | C16 | H15 | H16 | 120.0° | 120.0° |
| C14 | C16 | H15 | H17 | 120.0° | 120.0° |
| C14 | C16 | H16 | H17 | 120.0° | 120.0° |
| C17 | C15 | C13 | H2 | 143.1° | 59.9° |
| C17 | C15 | C13 | H3 | 23.2° | 60.0° |
| C17 | C15 | H4 | H5 | 120.9° | 120.0° |
| C15 | C17 | H6 | H7 | 120.0° | 120.0° |
| C15 | C17 | H6 | H8 | 120.0° | 120.0° |
| C15 | C17 | H7 | H8 | 120.0° | 119.9° |
| H2 | C13 | C15 | H4 | 97.2° | 60.1° |
| H2 | C13 | C15 | H5 | 23.4° | 180.0° |
| H2 | C13 | N10 | H9 | 110.1° | 120.1° |
| H3 | C13 | C15 | H4 | 142.9° | NaN° |
| H3 | C13 | C15 | H5 | 96.5° | 60.1° |
| H3 | C13 | N10 | H9 | 9.7° | 120.0° |
| H4 | C15 | C17 | H6 | 60.3° | 60.0° |
| H4 | C15 | C17 | H7 | 179.7° | 60.0° |
| H4 | C15 | C17 | H8 | 59.7° | 180.0° |
| H5 | C15 | C17 | H6 | 60.3° | 180.0° |
| H5 | C15 | C17 | H7 | 59.7° | 59.9° |
| H5 | C15 | C17 | H8 | 179.7° | 60.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.1° |
| H10 | C12 | H11 | H12 | 120.0° | 119.9° |
| H13 | C14 | C16 | H15 | 58.5° | 180.0° |
| H13 | C14 | C16 | H16 | 178.6° | 60.1° |
| H13 | C14 | C16 | H17 | 61.4° | 60.0° |
| H14 | C14 | C16 | H15 | 58.5° | 60.1° |
| H14 | C14 | C16 | H16 | 61.5° | 180.0° |
| H14 | C14 | C16 | H17 | 178.5° | 60.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
