NIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| C8 | O1 | sing | 1.45Å | 1.40Å | |
| C8 | C10 | sing | 1.53Å | 1.47Å | |
| O1 | C7 | sing | 1.35Å | 1.43Å | |
| O | C7 | doub | 1.21Å | 1.19Å | |
| C7 | C4 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C5 | N | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C11 | sing | 1.48Å | 1.51Å | |
| C3 | C2 | doub | 1.41Å | 1.47Å | Aromatic |
| O6 | C20 | sing | 1.43Å | 1.48Å | |
| O6 | C19 | sing | 1.43Å | 1.45Å | |
| C16 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | C17 | sing | 1.48Å | 1.47Å | |
| O5 | C17 | sing | 1.35Å | 1.42Å | |
| O5 | C18 | sing | 1.45Å | 1.42Å | |
| C15 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | O4 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.48Å | 1.38Å | |
| N1 | O2 | doub | 1.22Å | 1.44Å | |
| N1 | O3 | sing | 1.22Å | 1.39Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | O1 | 106.3° | 109.5° |
| C9 | C8 | C10 | 104.9° | 109.5° |
| C9 | C8 | H4 | 109.7° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.5° |
| O1 | C8 | C10 | 114.3° | 109.4° |
| C8 | O1 | C7 | 124.2° | 117.0° |
| O1 | C8 | H4 | 111.2° | 109.5° |
| C10 | C8 | H4 | 110.1° | 109.5° |
| C8 | C10 | H6 | 109.5° | 109.5° |
| C8 | C10 | H7 | 109.4° | 109.5° |
| C8 | C10 | H8 | 109.5° | 109.4° |
| O1 | C7 | O | 111.1° | 120.0° |
| O1 | C7 | C4 | 118.6° | 120.0° |
| O | C7 | C4 | 127.0° | 120.0° |
| C7 | C4 | C5 | 120.3° | 120.5° |
| C7 | C4 | C3 | 120.3° | 120.6° |
| C6 | C5 | C4 | 120.6° | 119.5° |
| C6 | C5 | N | 120.9° | 119.5° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H2 | 109.4° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C4 | C3 | 119.4° | 118.9° |
| C4 | C5 | N | 118.4° | 121.0° |
| C4 | C3 | C11 | 99.3° | 121.1° |
| C4 | C3 | C2 | 117.7° | 117.8° |
| C5 | N | C1 | 127.4° | 122.4° |
| C11 | C3 | C2 | 101.7° | 121.1° |
| C3 | C11 | C16 | 115.7° | 120.2° |
| C3 | C11 | C12 | 126.1° | 120.1° |
| C3 | C2 | C1 | 118.0° | 118.9° |
| C3 | C2 | C17 | 115.1° | 120.5° |
| C20 | O6 | C19 | 106.0° | 114.0° |
| O6 | C20 | H16 | 109.5° | 109.5° |
| O6 | C20 | H17 | 109.5° | 109.5° |
| O6 | C20 | H18 | 109.4° | 109.4° |
| O6 | C19 | C18 | 101.2° | 109.4° |
| O6 | C19 | H14 | 111.5° | 109.5° |
| O6 | C19 | H15 | 111.5° | 109.5° |
| C11 | C16 | C15 | 122.9° | 119.9° |
| C16 | C11 | C12 | 118.2° | 119.7° |
| C11 | C16 | H22 | 118.6° | 120.0° |
| C16 | C15 | C14 | 118.5° | 120.1° |
| C15 | C16 | H22 | 118.6° | 120.1° |
| C16 | C15 | H23 | 120.7° | 119.9° |
| C11 | C12 | C13 | 117.3° | 119.9° |
| C11 | C12 | H5 | 121.4° | 120.1° |
| N | C1 | C2 | 118.6° | 121.0° |
| N | C1 | C | 116.7° | 119.5° |
| C1 | C2 | C17 | 126.9° | 120.6° |
| C2 | C1 | C | 124.7° | 119.5° |
| C2 | C17 | O5 | 117.1° | 120.0° |
| C2 | C17 | O4 | 124.0° | 120.0° |
| C17 | O5 | C18 | 123.3° | 117.0° |
| O5 | C17 | O4 | 118.3° | 120.0° |
| O5 | C18 | C19 | 105.6° | 109.5° |
| O5 | C18 | H12 | 110.4° | 109.5° |
| O5 | C18 | H13 | 110.4° | 109.5° |
| C15 | C14 | C13 | 120.3° | 120.3° |
| C14 | C15 | H23 | 120.7° | 119.9° |
| C15 | C14 | H24 | 119.9° | 119.9° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C19 | C18 | H12 | 110.4° | 109.5° |
| C19 | C18 | H13 | 110.4° | 109.4° |
| C18 | C19 | H14 | 111.5° | 109.5° |
| C18 | C19 | H15 | 111.5° | 109.5° |
| C12 | C13 | C14 | 122.8° | 120.1° |
| C12 | C13 | N1 | 122.4° | 119.9° |
| C13 | C12 | H5 | 121.4° | 120.0° |
| C14 | C13 | N1 | 114.7° | 120.0° |
| C13 | C14 | H24 | 119.9° | 119.8° |
| C13 | N1 | O2 | 127.0° | 120.0° |
| C13 | N1 | O3 | 116.3° | 120.0° |
| O2 | N1 | O3 | 116.3° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C | H20 | 109.4° | 109.5° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | O1 | C10 | 115.3° | 120.0° |
| C9 | C8 | O1 | H4 | 119.3° | 120.0° |
| C9 | C8 | C10 | H4 | 117.9° | 120.0° |
| C9 | C8 | O1 | C7 | 159.7° | 90.0° |
| C9 | C8 | C10 | H6 | 180.0° | 60.0° |
| C9 | C8 | C10 | H7 | 60.0° | 60.0° |
| C9 | C8 | C10 | H8 | 60.0° | 180.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| O1 | C8 | C10 | H4 | 126.0° | 120.0° |
| C8 | O1 | C7 | O | 97.3° | 0.1° |
| C8 | O1 | C7 | C4 | 102.0° | 180.0° |
| O1 | C8 | C10 | H6 | 63.9° | 60.0° |
| O1 | C8 | C10 | H7 | 176.1° | 180.0° |
| O1 | C8 | C10 | H8 | 56.1° | 60.0° |
| O1 | C8 | C9 | H9 | 180.0° | 60.0° |
| O1 | C8 | C9 | H10 | 60.0° | 60.0° |
| O1 | C8 | C9 | H11 | 60.0° | 180.0° |
| C10 | C8 | O1 | C7 | 44.4° | 150.1° |
| C8 | C10 | H6 | H7 | 120.0° | 120.0° |
| C8 | C10 | H6 | H8 | 120.0° | 120.0° |
| C8 | C10 | H7 | H8 | 120.0° | 120.0° |
| C10 | C8 | C9 | H9 | 58.5° | 60.0° |
| C10 | C8 | C9 | H10 | 178.5° | 180.0° |
| C10 | C8 | C9 | H11 | 61.5° | 60.0° |
| O1 | C7 | O | C4 | 158.8° | 179.9° |
| O1 | C7 | C4 | C5 | 143.1° | 90.1° |
| O1 | C7 | C4 | C3 | 36.7° | 90.0° |
| C7 | O1 | C8 | H4 | 81.0° | 30.1° |
| O | C7 | C4 | C5 | 14.3° | 90.0° |
| O | C7 | C4 | C3 | 165.9° | 90.0° |
| C7 | C4 | C5 | C6 | 0.3° | 0.3° |
| C7 | C4 | C5 | C3 | 179.8° | 180.0° |
| C7 | C4 | C5 | N | 175.4° | 180.0° |
| C7 | C4 | C3 | C11 | 79.8° | 0.1° |
| C7 | C4 | C3 | C2 | 171.6° | 180.0° |
| C6 | C5 | C4 | N | 175.7° | 179.8° |
| C6 | C5 | C4 | C3 | 179.9° | 179.8° |
| C6 | C5 | N | C1 | 173.9° | 179.8° |
| C5 | C6 | H1 | H2 | 120.0° | 120.1° |
| C5 | C6 | H1 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | C11 | 100.4° | 180.0° |
| C5 | C4 | C3 | C2 | 8.2° | 0.0° |
| C4 | C5 | N | C1 | 1.8° | 0.0° |
| C4 | C5 | C6 | H1 | 175.6° | 90.3° |
| C4 | C5 | C6 | H2 | 64.4° | 29.8° |
| C4 | C5 | C6 | H3 | 55.6° | 149.7° |
| C3 | C4 | C5 | N | 4.4° | 0.0° |
| C4 | C3 | C11 | C2 | 121.0° | 179.9° |
| C4 | C3 | C11 | C16 | 116.9° | 65.0° |
| C4 | C3 | C11 | C12 | 65.3° | 115.0° |
| C4 | C3 | C2 | C1 | 6.3° | 0.0° |
| C4 | C3 | C2 | C17 | 174.4° | 180.0° |
| C5 | N | C1 | C2 | 3.7° | 0.0° |
| C5 | N | C1 | C | 176.4° | 179.9° |
| N | C5 | C6 | H1 | 0.0° | 89.9° |
| N | C5 | C6 | H2 | 120.0° | 150.0° |
| N | C5 | C6 | H3 | 120.0° | 30.1° |
| C3 | C11 | C16 | C12 | 178.0° | 180.0° |
| C3 | C11 | C16 | C15 | 179.5° | 180.0° |
| C11 | C3 | C2 | C1 | 100.9° | 180.0° |
| C11 | C3 | C2 | C17 | 78.4° | 0.0° |
| C3 | C11 | C12 | C13 | 178.8° | 180.0° |
| C3 | C11 | C12 | H5 | 1.2° | 0.0° |
| C3 | C11 | C16 | H22 | 0.6° | 0.0° |
| C2 | C3 | C11 | C16 | 122.1° | 115.0° |
| C2 | C3 | C11 | C12 | 55.8° | 65.1° |
| C3 | C2 | C1 | N | 0.7° | 0.0° |
| C3 | C2 | C1 | C17 | 179.2° | 180.0° |
| C3 | C2 | C17 | O5 | 15.9° | 90.0° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C3 | C2 | C17 | O4 | 155.3° | 90.0° |
| C20 | O6 | C19 | C18 | 106.6° | 180.0° |
| C20 | O6 | C19 | H14 | 12.0° | 60.0° |
| C20 | O6 | C19 | H15 | 134.7° | 60.0° |
| O6 | C20 | H16 | H17 | 120.0° | 120.0° |
| O6 | C20 | H16 | H18 | 120.0° | 120.0° |
| O6 | C20 | H17 | H18 | 120.0° | 120.0° |
| O6 | C19 | C18 | O5 | 77.8° | 65.0° |
| O6 | C19 | C18 | H14 | 118.7° | 120.0° |
| O6 | C19 | C18 | H15 | 118.6° | 120.0° |
| O6 | C19 | C18 | H12 | 162.8° | 55.0° |
| O6 | C19 | C18 | H13 | 41.5° | 175.0° |
| O6 | C19 | H14 | H15 | 123.8° | 120.0° |
| C19 | O6 | C20 | H16 | 180.0° | 59.9° |
| C19 | O6 | C20 | H17 | 60.0° | 180.0° |
| C19 | O6 | C20 | H18 | 60.0° | 60.0° |
| C11 | C16 | C15 | H22 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 2.8° | 0.3° |
| C16 | C11 | C12 | C13 | 1.0° | 0.1° |
| C16 | C11 | C12 | H5 | 179.0° | 180.0° |
| C11 | C16 | C15 | H23 | 177.2° | 180.0° |
| C15 | C16 | C11 | C12 | 2.5° | 0.1° |
| C16 | C15 | C14 | H23 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 1.6° | 0.6° |
| C16 | C15 | C14 | H24 | 178.4° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | N1 | 177.5° | 180.0° |
| C12 | C11 | C16 | H22 | 177.5° | 180.0° |
| N | C1 | C2 | C | 179.9° | 179.9° |
| N | C1 | C2 | C17 | 179.9° | 180.0° |
| N | C1 | C | H19 | 0.0° | 90.0° |
| N | C1 | C | H20 | 120.0° | 30.0° |
| N | C1 | C | H21 | 120.0° | 150.0° |
| C1 | C2 | C17 | O5 | 163.4° | 90.0° |
| C1 | C2 | C17 | O4 | 25.5° | 90.0° |
| C2 | C1 | C | H19 | 179.9° | 90.0° |
| C2 | C1 | C | H20 | 60.1° | 150.0° |
| C2 | C1 | C | H21 | 59.9° | 29.9° |
| C2 | C17 | O5 | O4 | 171.7° | 180.0° |
| C2 | C17 | O5 | C18 | 147.1° | 180.0° |
| C17 | C2 | C1 | C | 0.0° | 0.0° |
| C17 | O5 | C18 | C19 | 174.2° | 180.0° |
| C17 | O5 | C18 | H12 | 54.8° | 60.0° |
| C17 | O5 | C18 | H13 | 66.5° | 60.0° |
| O5 | C18 | C19 | H12 | 119.4° | 120.0° |
| O5 | C18 | C19 | H13 | 119.4° | 120.0° |
| C18 | O5 | C17 | O4 | 41.2° | 0.0° |
| O5 | C18 | H12 | H13 | 121.8° | 120.0° |
| O5 | C18 | C19 | H14 | 163.5° | 175.0° |
| O5 | C18 | C19 | H15 | 40.8° | 55.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.6° |
| C15 | C14 | C13 | H24 | 180.0° | 179.4° |
| C15 | C14 | C13 | N1 | 178.0° | 179.7° |
| C14 | C15 | C16 | H22 | 177.2° | 179.7° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C19 | C18 | H12 | H13 | 121.8° | 120.0° |
| C18 | C19 | H14 | H15 | 123.9° | 120.0° |
| C12 | C13 | C14 | N1 | 177.8° | 179.7° |
| C12 | C13 | N1 | O2 | 0.8° | 0.0° |
| C12 | C13 | N1 | O3 | 171.8° | 180.0° |
| C12 | C13 | C14 | H24 | 179.8° | 180.0° |
| C14 | C13 | N1 | O2 | 178.6° | 179.7° |
| C14 | C13 | N1 | O3 | 6.0° | 0.3° |
| C14 | C13 | C12 | H5 | 179.9° | 179.7° |
| C13 | C14 | C15 | H23 | 178.4° | 179.7° |
| C13 | N1 | O2 | O3 | 172.7° | 179.9° |
| N1 | C13 | C12 | H5 | 2.4° | 0.0° |
| N1 | C13 | C14 | H24 | 2.0° | 0.3° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C10 | H6 | 62.1° | 179.9° |
| H4 | C8 | C10 | H7 | 58.0° | 59.9° |
| H4 | C8 | C10 | H8 | 177.9° | 60.0° |
| H4 | C8 | C9 | H9 | 59.7° | 179.9° |
| H4 | C8 | C9 | H10 | 60.3° | 60.0° |
| H4 | C8 | C9 | H11 | 179.7° | 60.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.0° |
| H12 | C18 | C19 | H14 | 44.1° | 65.0° |
| H12 | C18 | C19 | H15 | 78.6° | 175.0° |
| H13 | C18 | C19 | H14 | 77.1° | 55.0° |
| H13 | C18 | C19 | H15 | 160.2° | 65.0° |
| H16 | C20 | H17 | H18 | 120.0° | 120.0° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
| H22 | C16 | C15 | H23 | 2.8° | 0.0° |
| H23 | C15 | C14 | H24 | 1.6° | 0.3° |
